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_Y 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 LQAL 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 0.000 176.621 176.600 0.035 0.000 1.382 10 E CA 0.000 56.418 56.400 0.030 0.000 0.976 10 E CB 0.000 29.718 29.700 0.030 0.000 0.812 11 Q N 0.689 120.505 119.800 0.027 0.000 2.170 11 Q HA 0.011 4.351 4.340 -0.000 0.000 0.203 11 Q C 1.692 177.708 176.000 0.026 0.000 0.976 11 Q CA 1.469 57.290 55.803 0.029 0.000 0.858 11 Q CB -0.009 28.742 28.738 0.022 0.000 0.907 11 Q HN 0.282 nan 8.270 nan 0.000 0.433 12 A N -0.055 122.773 122.820 0.013 0.000 2.248 12 A HA -0.117 4.203 4.320 -0.000 0.000 0.210 12 A C 1.734 179.314 177.584 -0.007 0.000 1.174 12 A CA 0.586 52.622 52.037 -0.001 0.000 0.750 12 A CB -0.302 18.691 19.000 -0.013 0.000 0.780 12 A HN 0.380 nan 8.150 nan 0.000 0.478 13 M N -0.823 118.792 119.600 0.025 0.000 2.394 13 M HA 0.011 4.491 4.480 -0.000 0.000 0.264 13 M C 1.938 178.324 176.300 0.144 0.000 1.073 13 M CA 1.287 56.629 55.300 0.071 0.000 1.111 13 M CB -0.090 32.587 32.600 0.129 0.000 1.401 13 M HN 0.397 nan 8.290 nan 0.000 0.448 14 R N -1.132 119.428 120.500 0.101 0.000 2.140 14 R HA 0.009 4.349 4.340 -0.000 0.000 0.213 14 R C 2.045 178.391 176.300 0.076 0.000 1.059 14 R CA 0.872 57.037 56.100 0.109 0.000 1.000 14 R CB -0.212 30.133 30.300 0.075 0.000 0.910 14 R HN 0.443 nan 8.270 nan 0.000 0.455 15 E N 1.305 121.528 120.200 0.038 0.000 2.038 15 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 15 E C 1.894 178.496 176.600 0.002 0.000 1.000 15 E CA 1.375 57.782 56.400 0.012 0.000 0.803 15 E CB 0.160 29.857 29.700 -0.006 0.000 0.750 15 E HN 0.231 nan 8.360 nan 0.000 0.448 16 R N 0.001 120.489 120.500 -0.021 0.000 2.083 16 R HA -0.118 4.222 4.340 -0.000 0.000 0.237 16 R C 2.678 179.021 176.300 0.071 0.000 1.137 16 R CA 1.399 57.461 56.100 -0.064 0.000 0.951 16 R CB -0.599 29.518 30.300 -0.305 0.000 0.851 16 R HN 0.050 nan 8.270 nan 0.000 0.434 17 S N 0.288 116.136 115.700 0.246 0.000 2.402 17 S HA -0.160 4.310 4.470 -0.000 0.000 0.233 17 S C 1.734 176.323 174.600 -0.018 0.000 1.030 17 S CA 1.254 59.626 58.200 0.286 0.000 1.003 17 S CB -0.074 63.352 63.200 0.377 0.000 0.813 17 S HN 0.239 nan 8.310 nan 0.000 0.477 18 E N 0.730 120.932 120.200 0.003 0.000 2.033 18 E HA -0.017 4.333 4.350 -0.000 0.000 0.189 18 E C 2.091 178.646 176.600 -0.075 0.000 0.979 18 E CA 0.656 57.036 56.400 -0.033 0.000 0.802 18 E CB -0.829 28.870 29.700 -0.002 0.000 0.763 18 E HN 0.454 nan 8.360 nan 0.000 0.449 19 L N 1.188 122.376 121.223 -0.058 0.000 2.021 19 L HA -0.249 4.091 4.340 -0.000 0.000 0.215 19 L C 2.168 178.979 176.870 -0.098 0.000 1.074 19 L CA 2.490 57.294 54.840 -0.059 0.000 0.760 19 L CB -0.765 41.269 42.059 -0.042 0.000 0.889 19 L HN 0.090 nan 8.230 nan 0.000 0.433 20 A N -0.612 122.105 122.820 -0.172 0.000 1.835 20 A HA -0.260 4.060 4.320 -0.000 0.000 0.215 20 A C 2.543 179.916 177.584 -0.352 0.000 1.199 20 A CA 1.900 53.761 52.037 -0.293 0.000 0.615 20 A CB -0.816 17.844 19.000 -0.566 0.000 0.838 20 A HN 0.491 nan 8.150 nan 0.000 0.444 21 R N -0.191 120.015 120.500 -0.490 0.000 2.127 21 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 21 R C 2.090 178.337 176.300 -0.088 0.000 1.134 21 R CA 1.798 57.749 56.100 -0.249 0.000 0.975 21 R CB -0.196 30.029 30.300 -0.125 0.000 0.865 21 R HN 0.576 nan 8.270 nan 0.000 0.447 22 K N -1.162 119.189 120.400 -0.081 0.000 2.007 22 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 22 K C 2.080 178.667 176.600 -0.021 0.000 1.047 22 K CA 1.234 57.500 56.287 -0.035 0.000 0.937 22 K CB -0.338 32.145 32.500 -0.029 0.000 0.718 22 K HN 0.275 nan 8.250 nan 0.000 0.438 23 G N 1.616 110.400 108.800 -0.027 0.000 2.475 23 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 23 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 23 G C 1.480 176.390 174.900 0.017 0.000 1.125 23 G CA 0.836 45.934 45.100 -0.003 0.000 0.755 23 G HN 0.161 nan 8.290 nan 0.000 0.565 24 I N 1.019 121.595 120.570 0.011 0.000 2.353 24 I HA -0.034 4.136 4.170 -0.000 0.000 0.248 24 I C 3.042 179.177 176.117 0.031 0.000 1.119 24 I CA 0.793 62.115 61.300 0.037 0.000 1.417 24 I CB -0.109 37.925 38.000 0.056 0.000 1.078 24 I HN 0.214 nan 8.210 nan 0.000 0.421 25 A N 0.682 123.514 122.820 0.021 0.000 2.239 25 A HA -0.048 4.272 4.320 -0.000 0.000 0.209 25 A C 2.107 179.703 177.584 0.020 0.000 1.171 25 A CA 0.862 52.912 52.037 0.021 0.000 0.768 25 A CB -0.485 18.525 19.000 0.017 0.000 0.790 25 A HN 0.360 nan 8.150 nan 0.000 0.478 26 R N -0.920 119.594 120.500 0.022 0.000 2.334 26 R HA 0.373 4.713 4.340 -0.000 0.000 0.212 26 R C 0.813 177.132 176.300 0.031 0.000 0.897 26 R CA 0.484 56.598 56.100 0.023 0.000 1.056 26 R CB 0.260 30.571 30.300 0.019 0.000 1.046 26 R HN 0.400 nan 8.270 nan 0.000 0.513 27 A N 1.294 124.138 122.820 0.039 0.000 2.252 27 A HA 0.360 4.680 4.320 -0.000 0.000 0.305 27 A C -0.273 177.334 177.584 0.039 0.000 1.097 27 A CA -0.611 51.457 52.037 0.051 0.000 0.849 27 A CB 0.516 19.560 19.000 0.073 0.000 1.142 27 A HN -0.075 nan 8.150 nan 0.000 0.499 28 K N 1.010 121.436 120.400 0.044 0.000 2.355 28 K HA 0.230 4.550 4.320 -0.000 0.000 0.270 28 K C 0.090 176.701 176.600 0.019 0.000 1.003 28 K CA 0.201 56.507 56.287 0.033 0.000 0.957 28 K CB 0.417 32.942 32.500 0.041 0.000 0.939 28 K HN 0.592 nan 8.250 nan 0.000 0.482 29 S N 0.632 116.341 115.700 0.016 0.000 2.601 29 S HA 0.413 4.883 4.470 -0.000 0.000 0.271 29 S C 0.002 174.607 174.600 0.010 0.000 1.305 29 S CA -0.871 57.335 58.200 0.010 0.000 1.022 29 S CB 1.132 64.340 63.200 0.013 0.000 0.940 29 S HN 0.306 nan 8.310 nan 0.000 0.525 30 V N 2.066 121.983 119.914 0.005 0.000 2.841 30 V HA 0.605 4.725 4.120 -0.000 0.000 0.310 30 V C -0.748 175.369 176.094 0.038 0.000 1.090 30 V CA -0.650 61.661 62.300 0.019 0.000 0.930 30 V CB 2.110 33.924 31.823 -0.014 0.000 1.014 30 V HN 0.652 nan 8.190 nan 0.000 0.425 31 V N 2.251 122.204 119.914 0.066 0.000 2.709 31 V HA 0.919 5.039 4.120 -0.000 0.000 0.308 31 V C -0.205 175.931 176.094 0.069 0.000 1.062 31 V CA -0.427 61.909 62.300 0.059 0.000 0.901 31 V CB 2.046 33.886 31.823 0.030 0.000 1.003 31 V HN 1.098 nan 8.190 nan 0.000 0.425 32 A N 5.535 128.368 122.820 0.021 0.000 2.359 32 A HA 0.966 5.286 4.320 -0.000 0.000 0.303 32 A C -1.082 176.449 177.584 -0.088 0.000 1.066 32 A CA -0.491 51.468 52.037 -0.131 0.000 0.730 32 A CB 1.360 20.260 19.000 -0.166 0.000 1.211 32 A HN 1.140 nan 8.150 nan 0.000 0.439 33 L N 0.109 121.273 121.223 -0.099 0.000 2.388 33 L HA 1.002 5.341 4.340 -0.000 0.000 0.264 33 L C -0.060 176.832 176.870 0.037 0.000 0.998 33 L CA -1.009 53.841 54.840 0.016 0.000 0.817 33 L CB 2.209 44.320 42.059 0.088 0.000 1.338 33 L HN 0.714 nan 8.230 nan 0.000 0.414 34 A N 2.231 125.108 122.820 0.096 0.000 2.309 34 A HA 0.662 4.982 4.320 -0.000 0.000 0.290 34 A C -0.917 176.827 177.584 0.266 0.000 1.206 34 A CA -0.250 51.836 52.037 0.080 0.000 0.850 34 A CB -0.088 18.942 19.000 0.051 0.000 1.118 34 A HN 0.833 nan 8.150 nan 0.000 0.523 35 Y N -0.231 120.129 120.300 0.099 0.000 2.602 35 Y HA 0.678 5.228 4.550 -0.000 0.000 0.342 35 Y C 0.851 176.774 175.900 0.039 0.000 1.029 35 Y CA -0.761 57.387 58.100 0.080 0.000 1.080 35 Y CB 1.124 39.615 38.460 0.051 0.000 1.284 35 Y HN 0.576 nan 8.280 nan 0.000 0.485 36 A N 1.621 124.633 122.820 0.321 0.000 1.908 36 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 36 A C 2.040 179.718 177.584 0.157 0.000 1.181 36 A CA 2.173 54.311 52.037 0.169 0.000 0.627 36 A CB -1.653 17.432 19.000 0.140 0.000 0.818 36 A HN 1.234 nan 8.150 nan 0.000 0.445 37 G N -1.380 107.788 108.800 0.613 0.000 2.418 37 G HA2 0.335 4.295 3.960 -0.000 0.000 0.217 37 G HA3 0.335 4.295 3.960 -0.000 0.000 0.217 37 G C 0.813 175.619 174.900 -0.157 0.000 1.158 37 G CA 1.274 46.767 45.100 0.656 0.000 0.771 37 G HN 1.510 nan 8.290 nan 0.000 0.545 38 G N -2.185 105.669 108.800 -1.577 0.000 2.323 38 G HA2 0.361 4.321 3.960 -0.000 0.000 0.291 38 G HA3 0.361 4.321 3.960 -0.000 0.000 0.291 38 G C -1.690 172.442 174.900 -1.280 0.000 1.278 38 G CA -0.187 44.326 45.100 -0.979 0.000 0.860 38 G HN 0.455 nan 8.290 nan 0.000 0.504 39 V N 0.634 120.232 119.914 -0.526 0.000 2.498 39 V HA 0.588 4.708 4.120 -0.000 0.000 0.279 39 V C -0.064 175.887 176.094 -0.237 0.000 1.048 39 V CA -0.417 61.658 62.300 -0.375 0.000 0.967 39 V CB 1.194 32.830 31.823 -0.312 0.000 0.988 39 V HN 0.780 nan 8.190 nan 0.000 0.473 40 L N 6.109 127.252 121.223 -0.132 0.000 2.307 40 L HA 0.663 5.003 4.340 -0.000 0.000 0.284 40 L C -1.062 175.660 176.870 -0.246 0.000 1.023 40 L CA 0.121 54.960 54.840 -0.002 0.000 0.810 40 L CB 1.204 43.389 42.059 0.209 0.000 1.231 40 L HN 0.432 nan 8.230 nan 0.000 0.423 41 F N 4.698 124.701 119.950 0.089 0.000 2.444 41 F HA 0.684 5.211 4.527 -0.000 0.000 0.342 41 F C -0.288 175.546 175.800 0.056 0.000 1.121 41 F CA -0.688 57.356 58.000 0.074 0.000 0.997 41 F CB 2.015 41.075 39.000 0.098 0.000 1.130 41 F HN 0.129 nan 8.300 nan 0.000 0.454 42 V N 2.923 122.963 119.914 0.209 0.000 2.569 42 V HA 0.837 4.957 4.120 -0.000 0.000 0.301 42 V C -0.660 175.498 176.094 0.108 0.000 1.044 42 V CA -0.815 61.564 62.300 0.130 0.000 0.874 42 V CB 1.486 33.355 31.823 0.075 0.000 1.002 42 V HN 0.897 nan 8.190 nan 0.000 0.424 43 A N 3.710 126.587 122.820 0.095 0.000 2.414 43 A HA 0.833 5.153 4.320 -0.000 0.000 0.306 43 A C -0.334 177.283 177.584 0.054 0.000 1.054 43 A CA -0.760 51.316 52.037 0.066 0.000 0.724 43 A CB 1.287 20.324 19.000 0.060 0.000 1.267 43 A HN 0.976 nan 8.150 nan 0.000 0.418 44 E N 1.599 121.823 120.200 0.041 0.000 2.290 44 E HA 0.405 4.755 4.350 -0.000 0.000 0.277 44 E C -0.695 175.930 176.600 0.042 0.000 1.035 44 E CA -0.476 55.945 56.400 0.036 0.000 0.873 44 E CB 0.699 30.415 29.700 0.027 0.000 1.029 44 E HN 0.385 nan 8.360 nan 0.000 0.419 45 N N 4.598 123.323 118.700 0.042 0.000 2.599 45 N HA 0.147 4.886 4.740 -0.000 0.000 0.283 45 N C -2.264 173.265 175.510 0.032 0.000 1.160 45 N CA -1.956 51.122 53.050 0.046 0.000 0.869 45 N CB 1.720 40.246 38.487 0.064 0.000 1.448 45 N HN 0.286 nan 8.380 nan 0.000 0.535 46 P HA -0.060 nan 4.420 nan 0.000 0.214 46 P C 0.585 177.888 177.300 0.004 0.000 1.162 46 P CA 0.569 63.675 63.100 0.011 0.000 0.874 46 P CB 0.118 31.821 31.700 0.006 0.000 0.784 47 S N 0.146 115.842 115.700 -0.007 0.000 2.558 47 S HA -0.025 4.444 4.470 -0.000 0.000 0.291 47 S C 1.403 175.999 174.600 -0.005 0.000 1.306 47 S CA -0.266 57.920 58.200 -0.023 0.000 1.056 47 S CB 0.189 63.351 63.200 -0.064 0.000 0.836 47 S HN 0.226 nan 8.310 nan 0.000 0.504 48 R N 1.575 122.070 120.500 -0.007 0.000 2.334 48 R HA 0.205 4.545 4.340 -0.000 0.000 0.212 48 R C 1.389 177.696 176.300 0.011 0.000 0.897 48 R CA 0.680 56.785 56.100 0.009 0.000 1.056 48 R CB -0.130 30.175 30.300 0.009 0.000 1.046 48 R HN 0.570 nan 8.270 nan 0.000 0.513 49 S N 0.068 115.761 115.700 -0.012 0.000 2.549 49 S HA 0.288 4.758 4.470 -0.000 0.000 0.225 49 S C 0.510 175.094 174.600 -0.027 0.000 1.039 49 S CA -0.654 57.540 58.200 -0.011 0.000 0.942 49 S CB 0.218 63.404 63.200 -0.024 0.000 0.881 49 S HN 0.116 nan 8.310 nan 0.000 0.503 50 L N 2.489 123.658 121.223 -0.090 0.000 2.282 50 L HA 0.541 4.881 4.340 -0.000 0.000 0.288 50 L C -0.418 176.476 176.870 0.041 0.000 1.033 50 L CA -0.404 54.318 54.840 -0.197 0.000 0.807 50 L CB 1.465 43.179 42.059 -0.576 0.000 1.209 50 L HN 0.237 nan 8.230 nan 0.000 0.423 51 Q N 2.809 122.781 119.800 0.286 0.000 2.337 51 Q HA 0.350 4.690 4.340 -0.000 0.000 0.266 51 Q C -0.348 175.970 176.000 0.530 0.000 1.023 51 Q CA -0.706 55.301 55.803 0.339 0.000 0.829 51 Q CB 2.887 31.779 28.738 0.256 0.000 1.306 51 Q HN 0.497 nan 8.270 nan 0.000 0.449 52 K N 1.032 121.649 120.400 0.362 0.000 2.353 52 K HA 0.314 4.634 4.320 -0.000 0.000 0.195 52 K C 0.166 176.835 176.600 0.115 0.000 1.031 52 K CA 0.439 56.870 56.287 0.239 0.000 1.079 52 K CB 0.766 33.299 32.500 0.054 0.000 0.857 52 K HN 0.475 nan 8.250 nan 0.000 0.535 53 I N 0.038 120.708 120.570 0.166 0.000 2.608 53 I HA 0.253 4.423 4.170 -0.000 0.000 0.295 53 I C -0.555 175.658 176.117 0.160 0.000 1.049 53 I CA -0.799 60.551 61.300 0.084 0.000 1.063 53 I CB 2.159 40.197 38.000 0.063 0.000 1.248 53 I HN -0.159 nan 8.210 nan 0.000 0.424 54 S N 3.717 119.434 115.700 0.028 0.000 2.588 54 S HA 0.279 4.749 4.470 -0.000 0.000 0.269 54 S C -1.592 172.527 174.600 -0.801 0.000 1.157 54 S CA -0.691 57.327 58.200 -0.303 0.000 0.824 54 S CB 2.074 65.204 63.200 -0.116 0.000 1.126 54 S HN 0.694 nan 8.310 nan 0.000 0.464 55 E N 2.982 122.458 120.200 -1.205 0.000 2.081 55 E HA 0.329 4.679 4.350 -0.000 0.000 0.276 55 E C 0.579 177.009 176.600 -0.284 0.000 0.950 55 E CA -0.421 55.471 56.400 -0.847 0.000 0.776 55 E CB 0.615 29.803 29.700 -0.853 0.000 1.094 55 E HN 0.693 nan 8.360 nan 0.000 0.402 56 L N 4.343 125.522 121.223 -0.074 0.000 2.056 56 L HA 0.000 4.340 4.340 -0.000 0.000 0.207 56 L C 0.469 177.463 176.870 0.206 0.000 1.078 56 L CA 1.089 55.960 54.840 0.052 0.000 0.749 56 L CB -0.083 42.059 42.059 0.138 0.000 0.901 56 L HN 0.575 nan 8.230 nan 0.000 0.433 57 Y N -1.464 118.848 120.300 0.020 0.000 2.750 57 Y HA 0.082 4.632 4.550 -0.000 0.000 0.335 57 Y C 0.390 176.328 175.900 0.065 0.000 1.252 57 Y CA -1.347 56.779 58.100 0.044 0.000 1.064 57 Y CB 0.690 39.187 38.460 0.062 0.000 1.321 57 Y HN -0.116 nan 8.280 nan 0.000 0.451 58 D N 0.335 120.557 120.400 -0.295 0.000 2.170 58 D HA -0.179 4.461 4.640 -0.000 0.000 0.193 58 D C 1.130 177.438 176.300 0.014 0.000 1.004 58 D CA 1.723 55.645 54.000 -0.129 0.000 0.860 58 D CB 0.224 40.933 40.800 -0.152 0.000 0.931 58 D HN 0.310 nan 8.370 nan 0.000 0.448 59 R N -0.301 120.228 120.500 0.048 0.000 2.476 59 R HA 0.211 4.551 4.340 -0.000 0.000 0.276 59 R C 0.158 176.526 176.300 0.114 0.000 0.941 59 R CA -0.136 55.973 56.100 0.015 0.000 1.088 59 R CB 0.618 30.794 30.300 -0.207 0.000 1.216 59 R HN 0.174 nan 8.270 nan 0.000 0.533 60 V N -0.894 119.132 119.914 0.186 0.000 2.540 60 V HA 0.931 5.051 4.120 -0.000 0.000 0.302 60 V C -0.238 176.013 176.094 0.261 0.000 1.035 60 V CA -0.614 61.826 62.300 0.233 0.000 0.873 60 V CB 1.782 33.741 31.823 0.226 0.000 0.992 60 V HN 0.193 nan 8.190 nan 0.000 0.428 61 G N 4.218 113.221 108.800 0.338 0.000 2.667 61 G HA2 0.793 4.753 3.960 -0.000 0.000 0.310 61 G HA3 0.793 4.753 3.960 -0.000 0.000 0.310 61 G C -1.596 173.470 174.900 0.276 0.000 1.259 61 G CA -0.743 44.533 45.100 0.293 0.000 1.019 61 G HN 1.303 nan 8.290 nan 0.000 0.496 62 F N -0.039 119.811 119.950 -0.166 0.000 2.588 62 F HA 0.730 5.257 4.527 -0.000 0.000 0.314 62 F C -0.640 174.970 175.800 -0.318 0.000 1.134 62 F CA -1.014 56.904 58.000 -0.137 0.000 0.961 62 F CB 1.708 40.672 39.000 -0.059 0.000 1.239 62 F HN 0.808 nan 8.300 nan 0.000 0.448 63 A N 4.140 126.498 122.820 -0.771 0.000 2.422 63 A HA 1.000 5.319 4.320 -0.000 0.000 0.302 63 A C -1.707 175.373 177.584 -0.839 0.000 1.041 63 A CA -0.135 51.510 52.037 -0.653 0.000 0.708 63 A CB 1.352 20.212 19.000 -0.234 0.000 1.257 63 A HN 1.765 nan 8.150 nan 0.000 0.414 64 A N 0.492 122.842 122.820 -0.782 0.000 2.515 64 A HA 1.002 5.322 4.320 -0.000 0.000 0.296 64 A C -0.353 176.787 177.584 -0.740 0.000 1.094 64 A CA -0.058 51.495 52.037 -0.806 0.000 0.718 64 A CB 1.540 19.977 19.000 -0.938 0.000 1.307 64 A HN 2.534 nan 8.150 nan 0.000 0.408 65 A N -0.330 122.184 122.820 -0.510 0.000 2.454 65 A HA 1.013 5.333 4.320 -0.000 0.000 0.302 65 A C 0.306 177.811 177.584 -0.131 0.000 1.079 65 A CA 0.196 52.044 52.037 -0.314 0.000 0.731 65 A CB 1.285 20.202 19.000 -0.139 0.000 1.299 65 A HN 2.860 nan 8.150 nan 0.000 0.413 66 G N 0.448 109.281 108.800 0.055 0.000 2.255 66 G HA2 0.108 4.068 3.960 -0.000 0.000 0.216 66 G HA3 0.108 4.068 3.960 -0.000 0.000 0.216 66 G C -0.616 174.495 174.900 0.351 0.000 1.307 66 G CA -0.300 44.914 45.100 0.190 0.000 1.162 66 G HN 0.824 nan 8.290 nan 0.000 0.494 67 K N 0.448 121.014 120.400 0.277 0.000 2.312 67 K HA 0.445 4.765 4.320 -0.000 0.000 0.287 67 K C 1.103 177.764 176.600 0.102 0.000 1.062 67 K CA -0.410 55.979 56.287 0.171 0.000 0.934 67 K CB 0.421 32.939 32.500 0.029 0.000 1.027 67 K HN 0.395 nan 8.250 nan 0.000 0.478 68 F N 5.575 125.439 119.950 -0.143 0.000 2.026 68 F HA -0.326 4.201 4.527 -0.000 0.000 0.296 68 F C 2.102 177.497 175.800 -0.675 0.000 1.133 68 F CA 2.366 59.971 58.000 -0.657 0.000 1.188 68 F CB -0.272 38.526 39.000 -0.337 0.000 0.968 68 F HN 0.770 nan 8.300 nan 0.000 0.476 69 N N 0.527 119.065 118.700 -0.271 0.000 2.182 69 N HA -0.271 4.468 4.740 -0.000 0.000 0.192 69 N C 1.404 176.658 175.510 -0.427 0.000 1.007 69 N CA 2.203 55.061 53.050 -0.321 0.000 0.873 69 N CB -0.914 37.501 38.487 -0.119 0.000 0.998 69 N HN 0.589 nan 8.380 nan 0.000 0.436 70 E N 0.013 119.946 120.200 -0.444 0.000 2.042 70 E HA -0.047 4.303 4.350 -0.000 0.000 0.189 70 E C 1.888 178.390 176.600 -0.163 0.000 0.974 70 E CA 1.016 57.130 56.400 -0.477 0.000 0.806 70 E CB -0.322 28.900 29.700 -0.796 0.000 0.769 70 E HN 0.558 nan 8.360 nan 0.000 0.451 71 F N 1.485 121.370 119.950 -0.110 0.000 2.325 71 F HA 0.028 4.555 4.527 -0.000 0.000 0.299 71 F C 1.620 177.385 175.800 -0.059 0.000 1.090 71 F CA 1.081 59.088 58.000 0.013 0.000 1.392 71 F CB -0.570 38.459 39.000 0.048 0.000 1.053 71 F HN -0.110 nan 8.300 nan 0.000 0.521 72 D N 0.853 120.762 120.400 -0.817 0.000 2.084 72 D HA -0.251 4.389 4.640 -0.000 0.000 0.194 72 D C 2.049 178.176 176.300 -0.288 0.000 0.990 72 D CA 1.771 55.378 54.000 -0.655 0.000 0.826 72 D CB -0.379 39.660 40.800 -1.270 0.000 0.971 72 D HN 0.273 nan 8.370 nan 0.000 0.453 73 N N -0.469 118.088 118.700 -0.239 0.000 2.096 73 N HA -0.193 4.547 4.740 -0.000 0.000 0.195 73 N C 1.782 177.317 175.510 0.042 0.000 1.017 73 N CA 1.403 54.419 53.050 -0.057 0.000 0.870 73 N CB -0.285 38.216 38.487 0.024 0.000 1.024 73 N HN 0.286 nan 8.380 nan 0.000 0.434 74 L N -0.334 120.967 121.223 0.129 0.000 2.109 74 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 74 L C 2.654 179.613 176.870 0.148 0.000 1.086 74 L CA 0.829 55.809 54.840 0.232 0.000 0.760 74 L CB -0.453 41.789 42.059 0.306 0.000 0.910 74 L HN 0.279 nan 8.230 nan 0.000 0.437 75 R N 0.556 120.980 120.500 -0.128 0.000 2.083 75 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 75 R C 2.488 178.640 176.300 -0.246 0.000 1.137 75 R CA 1.566 57.336 56.100 -0.551 0.000 0.951 75 R CB -0.067 29.832 30.300 -0.668 0.000 0.851 75 R HN 0.294 nan 8.270 nan 0.000 0.434 76 R N -0.689 119.728 120.500 -0.139 0.000 2.070 76 R HA -0.088 4.252 4.340 -0.000 0.000 0.233 76 R C 2.453 178.733 176.300 -0.035 0.000 1.137 76 R CA 1.402 57.453 56.100 -0.081 0.000 0.945 76 R CB -0.760 29.503 30.300 -0.061 0.000 0.845 76 R HN 0.405 nan 8.270 nan 0.000 0.430 77 G N 0.423 109.222 108.800 -0.001 0.000 2.469 77 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.220 77 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.220 77 G C 1.480 176.372 174.900 -0.014 0.000 1.136 77 G CA 1.102 46.207 45.100 0.009 0.000 0.759 77 G HN 0.481 nan 8.290 nan 0.000 0.562 78 G N 0.985 109.774 108.800 -0.018 0.000 2.414 78 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.215 78 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.215 78 G C 1.774 176.679 174.900 0.007 0.000 1.188 78 G CA 0.787 45.836 45.100 -0.084 0.000 0.783 78 G HN 0.424 nan 8.290 nan 0.000 0.537 79 I N 0.137 120.699 120.570 -0.012 0.000 2.118 79 I HA -0.263 3.906 4.170 -0.000 0.000 0.241 79 I C 3.071 179.203 176.117 0.025 0.000 1.070 79 I CA 1.270 62.577 61.300 0.011 0.000 1.327 79 I CB -0.289 37.697 38.000 -0.023 0.000 1.034 79 I HN 0.154 nan 8.210 nan 0.000 0.405 80 Q N 0.210 120.020 119.800 0.017 0.000 2.062 80 Q HA -0.284 4.056 4.340 -0.000 0.000 0.209 80 Q C 2.209 178.227 176.000 0.029 0.000 0.996 80 Q CA 2.333 58.147 55.803 0.018 0.000 0.859 80 Q CB -0.670 28.081 28.738 0.022 0.000 0.920 80 Q HN 0.530 nan 8.270 nan 0.000 0.415 81 F N 0.576 120.464 119.950 -0.104 0.000 2.102 81 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 81 F C 2.158 177.872 175.800 -0.144 0.000 1.105 81 F CA 1.616 59.543 58.000 -0.121 0.000 1.239 81 F CB -0.433 38.464 39.000 -0.170 0.000 0.991 81 F HN 0.075 nan 8.300 nan 0.000 0.474 82 A N 0.255 123.043 122.820 -0.053 0.000 1.851 82 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 82 A C 2.089 179.395 177.584 -0.463 0.000 1.195 82 A CA 2.124 53.960 52.037 -0.335 0.000 0.622 82 A CB -1.281 17.559 19.000 -0.268 0.000 0.831 82 A HN 0.478 nan 8.150 nan 0.000 0.444 83 D N -0.839 119.460 120.400 -0.168 0.000 2.123 83 D HA -0.109 4.531 4.640 -0.000 0.000 0.196 83 D C 2.068 178.345 176.300 -0.039 0.000 0.992 83 D CA 1.843 55.853 54.000 0.018 0.000 0.833 83 D CB -0.512 40.341 40.800 0.088 0.000 0.954 83 D HN 0.419 nan 8.370 nan 0.000 0.455 84 T N 1.193 115.674 114.554 -0.123 0.000 2.652 84 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 84 T C 1.955 176.589 174.700 -0.111 0.000 1.039 84 T CA 0.935 62.970 62.100 -0.108 0.000 1.153 84 T CB 0.069 68.841 68.868 -0.160 0.000 0.863 84 T HN 0.082 nan 8.240 nan 0.000 0.428 85 R N 0.703 121.017 120.500 -0.309 0.000 2.083 85 R HA -0.036 4.304 4.340 -0.000 0.000 0.237 85 R C 2.839 179.138 176.300 -0.001 0.000 1.137 85 R CA 1.604 57.593 56.100 -0.186 0.000 0.951 85 R CB -1.434 28.588 30.300 -0.463 0.000 0.851 85 R HN 0.511 nan 8.270 nan 0.000 0.434 86 G N -0.109 108.636 108.800 -0.092 0.000 2.475 86 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.220 86 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.220 86 G C 1.394 176.387 174.900 0.156 0.000 1.125 86 G CA 0.809 45.959 45.100 0.083 0.000 0.755 86 G HN 0.364 nan 8.290 nan 0.000 0.565 87 Y N 1.455 121.759 120.300 0.007 0.000 2.243 87 Y HA 0.288 4.838 4.550 -0.000 0.000 0.293 87 Y C 2.780 178.640 175.900 -0.068 0.000 1.124 87 Y CA 0.931 59.023 58.100 -0.014 0.000 1.159 87 Y CB -0.146 38.297 38.460 -0.030 0.000 1.008 87 Y HN 0.210 nan 8.280 nan 0.000 0.527 88 A N -1.841 120.942 122.820 -0.060 0.000 2.169 88 A HA 0.097 4.417 4.320 -0.000 0.000 0.212 88 A C 0.474 177.659 177.584 -0.666 0.000 1.153 88 A CA 0.810 52.641 52.037 -0.342 0.000 0.756 88 A CB -0.459 18.355 19.000 -0.310 0.000 0.813 88 A HN 0.555 nan 8.150 nan 0.000 0.471 89 Y N -0.441 119.797 120.300 -0.104 0.000 2.473 89 Y HA 0.373 4.923 4.550 -0.000 0.000 0.094 89 Y C -0.341 175.517 175.900 -0.071 0.000 0.933 89 Y CA -0.277 57.772 58.100 -0.084 0.000 1.798 89 Y CB 0.127 38.545 38.460 -0.071 0.000 1.118 89 Y HN 0.288 nan 8.280 nan 0.000 0.223 90 D N -1.301 119.198 120.400 0.164 0.000 2.531 90 D HA 0.380 5.020 4.640 -0.000 0.000 0.244 90 D C 0.034 176.409 176.300 0.125 0.000 1.090 90 D CA -0.832 53.222 54.000 0.091 0.000 0.989 90 D CB 1.267 42.105 40.800 0.064 0.000 1.433 90 D HN 0.069 nan 8.370 nan 0.000 0.492 91 R N -0.593 119.994 120.500 0.145 0.000 2.189 91 R HA 0.063 4.403 4.340 -0.000 0.000 0.223 91 R C 1.184 177.647 176.300 0.271 0.000 1.092 91 R CA 0.642 56.899 56.100 0.263 0.000 0.989 91 R CB 0.020 30.459 30.300 0.231 0.000 0.876 91 R HN 0.347 nan 8.270 nan 0.000 0.457 92 R N 0.028 120.616 120.500 0.147 0.000 2.320 92 R HA -0.031 4.308 4.340 -0.000 0.000 0.211 92 R C 0.852 177.210 176.300 0.097 0.000 0.931 92 R CA 0.403 56.572 56.100 0.115 0.000 1.071 92 R CB 0.117 30.378 30.300 -0.066 0.000 1.025 92 R HN 0.189 nan 8.270 nan 0.000 0.495 93 D N -0.072 120.370 120.400 0.070 0.000 2.249 93 D HA -0.056 4.584 4.640 -0.000 0.000 0.205 93 D C 0.041 176.334 176.300 -0.010 0.000 0.962 93 D CA 0.354 54.349 54.000 -0.007 0.000 0.860 93 D CB 0.475 41.233 40.800 -0.070 0.000 0.955 93 D HN -0.171 nan 8.370 nan 0.000 0.505 94 V N 1.706 121.629 119.914 0.016 0.000 2.470 94 V HA 0.302 4.421 4.120 -0.000 0.000 0.276 94 V C 0.513 176.669 176.094 0.104 0.000 1.040 94 V CA 0.337 62.627 62.300 -0.017 0.000 1.008 94 V CB 0.479 32.155 31.823 -0.245 0.000 0.990 94 V HN 0.361 nan 8.190 nan 0.000 0.477 95 T N 1.289 115.885 114.554 0.070 0.000 2.906 95 T HA 0.575 4.925 4.350 -0.000 0.000 0.295 95 T C 1.159 175.893 174.700 0.057 0.000 1.061 95 T CA -0.046 62.108 62.100 0.090 0.000 1.000 95 T CB 1.848 70.757 68.868 0.069 0.000 1.103 95 T HN 0.585 nan 8.240 nan 0.000 0.486 96 G N 1.036 109.891 108.800 0.091 0.000 2.459 96 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 96 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 96 G C 1.524 176.281 174.900 -0.240 0.000 1.183 96 G CA 0.593 45.729 45.100 0.060 0.000 0.776 96 G HN 0.756 nan 8.290 nan 0.000 0.552 97 R N 0.482 120.846 120.500 -0.225 0.000 2.133 97 R HA -0.199 4.141 4.340 -0.000 0.000 0.245 97 R C 2.570 178.689 176.300 -0.302 0.000 1.137 97 R CA 2.449 58.322 56.100 -0.379 0.000 0.947 97 R CB -0.881 29.380 30.300 -0.066 0.000 0.865 97 R HN 0.608 nan 8.270 nan 0.000 0.437 98 Q N -0.006 119.707 119.800 -0.146 0.000 1.993 98 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 98 Q C 2.486 178.387 176.000 -0.165 0.000 0.984 98 Q CA 1.710 57.450 55.803 -0.106 0.000 0.837 98 Q CB -0.142 28.591 28.738 -0.009 0.000 0.902 98 Q HN 0.385 nan 8.270 nan 0.000 0.423 99 L N 0.257 121.402 121.223 -0.129 0.000 2.013 99 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 99 L C 2.598 179.351 176.870 -0.195 0.000 1.073 99 L CA 1.230 55.952 54.840 -0.196 0.000 0.753 99 L CB -0.667 41.376 42.059 -0.026 0.000 0.890 99 L HN 0.349 nan 8.230 nan 0.000 0.432 100 A N 0.077 122.815 122.820 -0.136 0.000 1.883 100 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 100 A C 2.099 179.614 177.584 -0.114 0.000 1.186 100 A CA 2.200 54.189 52.037 -0.081 0.000 0.624 100 A CB -0.833 17.963 19.000 -0.341 0.000 0.822 100 A HN 0.497 nan 8.150 nan 0.000 0.444 101 N N 0.312 118.890 118.700 -0.204 0.000 2.060 101 N HA -0.163 4.576 4.740 -0.000 0.000 0.195 101 N C 1.625 177.017 175.510 -0.197 0.000 1.028 101 N CA 2.032 54.978 53.050 -0.172 0.000 0.861 101 N CB -0.549 37.837 38.487 -0.168 0.000 1.029 101 N HN 0.221 nan 8.380 nan 0.000 0.428 102 V N 0.151 119.869 119.914 -0.328 0.000 2.295 102 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 102 V C 1.895 177.790 176.094 -0.331 0.000 1.049 102 V CA 1.502 63.517 62.300 -0.475 0.000 1.024 102 V CB -0.858 30.404 31.823 -0.934 0.000 0.648 102 V HN 0.252 nan 8.190 nan 0.000 0.447 103 Y N 0.792 120.978 120.300 -0.190 0.000 2.207 103 Y HA -0.177 4.373 4.550 -0.000 0.000 0.287 103 Y C 2.517 178.359 175.900 -0.096 0.000 1.156 103 Y CA 0.965 59.002 58.100 -0.105 0.000 1.182 103 Y CB -1.200 37.240 38.460 -0.034 0.000 0.979 103 Y HN 0.189 nan 8.280 nan 0.000 0.521 104 A N 0.040 122.886 122.820 0.045 0.000 1.851 104 A HA -0.288 4.032 4.320 -0.000 0.000 0.216 104 A C 2.141 179.701 177.584 -0.039 0.000 1.195 104 A CA 2.074 54.102 52.037 -0.016 0.000 0.622 104 A CB -0.858 18.115 19.000 -0.046 0.000 0.831 104 A HN 0.541 nan 8.150 nan 0.000 0.444 105 Q N -1.082 118.677 119.800 -0.068 0.000 2.226 105 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 105 Q C 2.065 178.028 176.000 -0.061 0.000 0.975 105 Q CA 1.672 57.433 55.803 -0.070 0.000 0.866 105 Q CB -0.301 28.381 28.738 -0.093 0.000 0.915 105 Q HN 0.725 nan 8.270 nan 0.000 0.440 106 T N 1.094 115.610 114.554 -0.063 0.000 2.770 106 T HA -0.020 4.330 4.350 -0.000 0.000 0.258 106 T C 1.902 176.564 174.700 -0.064 0.000 1.039 106 T CA 0.553 62.614 62.100 -0.064 0.000 1.143 106 T CB -0.166 68.674 68.868 -0.047 0.000 0.866 106 T HN 0.154 nan 8.240 nan 0.000 0.428 107 L N 0.901 122.108 121.223 -0.027 0.000 2.079 107 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 107 L C 2.955 179.843 176.870 0.030 0.000 1.081 107 L CA 1.371 56.202 54.840 -0.015 0.000 0.752 107 L CB -1.064 41.008 42.059 0.022 0.000 0.896 107 L HN 0.386 nan 8.230 nan 0.000 0.433 108 G N -0.741 108.062 108.800 0.004 0.000 2.459 108 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 108 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 108 G C 1.557 176.502 174.900 0.075 0.000 1.183 108 G CA 1.404 46.520 45.100 0.026 0.000 0.776 108 G HN 0.267 nan 8.290 nan 0.000 0.552 109 T N 1.320 115.888 114.554 0.023 0.000 2.652 109 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 109 T C 2.405 177.120 174.700 0.025 0.000 1.039 109 T CA 1.209 63.319 62.100 0.017 0.000 1.153 109 T CB -0.227 68.629 68.868 -0.019 0.000 0.863 109 T HN 0.252 nan 8.240 nan 0.000 0.428 110 I N 0.220 120.784 120.570 -0.010 0.000 2.163 110 I HA -0.188 3.982 4.170 -0.000 0.000 0.243 110 I C 2.128 178.288 176.117 0.072 0.000 1.085 110 I CA 1.530 62.812 61.300 -0.029 0.000 1.347 110 I CB -0.436 37.448 38.000 -0.193 0.000 1.044 110 I HN 0.172 nan 8.210 nan 0.000 0.408 111 F N 1.230 121.183 119.950 0.006 0.000 2.202 111 F HA -0.246 4.280 4.527 -0.000 0.000 0.301 111 F C 2.426 178.252 175.800 0.043 0.000 1.082 111 F CA 1.838 59.873 58.000 0.058 0.000 1.313 111 F CB -0.228 38.822 39.000 0.083 0.000 1.024 111 F HN -0.057 nan 8.300 nan 0.000 0.495 112 T N -0.757 113.873 114.554 0.126 0.000 2.901 112 T HA -0.037 4.313 4.350 -0.000 0.000 0.252 112 T C 1.579 176.268 174.700 -0.018 0.000 1.035 112 T CA 1.365 63.495 62.100 0.049 0.000 1.142 112 T CB -0.010 68.914 68.868 0.094 0.000 0.869 112 T HN 0.284 nan 8.240 nan 0.000 0.442 113 E N 0.045 120.243 120.200 -0.004 0.000 2.473 113 E HA 0.186 4.536 4.350 -0.000 0.000 0.204 113 E C 0.764 177.355 176.600 -0.014 0.000 0.994 113 E CA -0.051 56.343 56.400 -0.011 0.000 0.945 113 E CB 0.627 30.326 29.700 -0.002 0.000 0.990 113 E HN 0.450 nan 8.360 nan 0.000 0.493 114 Q N -0.202 119.590 119.800 -0.013 0.000 2.237 114 Q HA 0.373 4.713 4.340 -0.000 0.000 0.219 114 Q C 0.939 176.933 176.000 -0.011 0.000 0.999 114 Q CA -0.084 55.721 55.803 0.003 0.000 0.959 114 Q CB 1.200 29.958 28.738 0.034 0.000 1.173 114 Q HN 0.089 nan 8.270 nan 0.000 0.527 115 A N 0.907 123.730 122.820 0.006 0.000 1.897 115 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 115 A C 0.677 178.252 177.584 -0.015 0.000 1.181 115 A CA 1.274 53.307 52.037 -0.008 0.000 0.620 115 A CB 0.191 19.193 19.000 0.003 0.000 0.821 115 A HN 0.480 nan 8.150 nan 0.000 0.443 116 K N 0.381 120.793 120.400 0.020 0.000 2.443 116 K HA 0.390 4.710 4.320 -0.000 0.000 0.252 116 K C -3.107 173.550 176.600 0.095 0.000 0.933 116 K CA -2.474 53.828 56.287 0.025 0.000 0.792 116 K CB 2.014 34.533 32.500 0.032 0.000 1.185 116 K HN 0.014 nan 8.250 nan 0.000 0.425 117 P HA -0.038 nan 4.420 nan 0.000 0.269 117 P C -0.866 176.643 177.300 0.347 0.000 1.209 117 P CA -0.088 63.141 63.100 0.215 0.000 0.776 117 P CB 0.312 32.136 31.700 0.207 0.000 0.876 118 Y N 0.945 121.346 120.300 0.169 0.000 2.465 118 Y HA 0.032 4.582 4.550 -0.000 0.000 0.331 118 Y C 1.333 177.328 175.900 0.157 0.000 1.102 118 Y CA -0.084 58.101 58.100 0.142 0.000 1.358 118 Y CB -0.021 38.526 38.460 0.145 0.000 1.213 118 Y HN 0.379 nan 8.280 nan 0.000 0.525 119 E N 3.677 123.975 120.200 0.163 0.000 1.972 119 E HA 0.334 4.683 4.350 -0.000 0.000 0.292 119 E C -0.615 176.081 176.600 0.159 0.000 1.193 119 E CA -0.325 56.146 56.400 0.118 0.000 1.228 119 E CB -0.089 29.637 29.700 0.045 0.000 1.167 119 E HN 0.378 nan 8.360 nan 0.000 0.479 120 V N -1.315 118.735 119.914 0.226 0.000 3.159 120 V HA 0.630 4.750 4.120 -0.000 0.000 0.308 120 V C -0.945 175.236 176.094 0.146 0.000 1.190 120 V CA -1.145 61.272 62.300 0.194 0.000 1.037 120 V CB 2.463 34.443 31.823 0.262 0.000 1.060 120 V HN 0.302 nan 8.190 nan 0.000 0.437 121 E N 1.138 121.355 120.200 0.028 0.000 2.287 121 E HA 0.656 5.006 4.350 -0.000 0.000 0.274 121 E C -2.035 174.472 176.600 -0.156 0.000 0.896 121 E CA -0.560 55.824 56.400 -0.027 0.000 0.788 121 E CB 1.827 31.522 29.700 -0.007 0.000 1.244 121 E HN 0.742 nan 8.360 nan 0.000 0.408 122 L N 2.894 124.010 121.223 -0.179 0.000 2.334 122 L HA 0.590 4.930 4.340 -0.000 0.000 0.272 122 L C -0.736 175.989 176.870 -0.243 0.000 1.020 122 L CA -0.840 53.801 54.840 -0.332 0.000 0.812 122 L CB 1.704 43.541 42.059 -0.370 0.000 1.264 122 L HN 0.718 nan 8.230 nan 0.000 0.439 123 C N 2.849 121.964 119.300 -0.308 0.000 2.431 123 C HA 0.801 5.261 4.460 -0.000 0.000 0.321 123 C C -0.773 174.212 174.990 -0.008 0.000 1.202 123 C CA -0.541 58.427 59.018 -0.084 0.000 1.398 123 C CB 0.759 28.504 27.740 0.008 0.000 2.047 123 C HN 0.503 nan 8.230 nan 0.000 0.465 124 V N 5.863 125.872 119.914 0.158 0.000 2.384 124 V HA 0.773 4.893 4.120 -0.000 0.000 0.287 124 V C 0.542 176.852 176.094 0.361 0.000 1.020 124 V CA -0.044 62.422 62.300 0.277 0.000 0.850 124 V CB 1.292 33.282 31.823 0.278 0.000 0.987 124 V HN 1.134 nan 8.190 nan 0.000 0.436 125 A N 4.242 127.297 122.820 0.391 0.000 2.331 125 A HA 0.804 5.124 4.320 -0.000 0.000 0.320 125 A C -0.487 177.271 177.584 0.289 0.000 1.138 125 A CA -0.588 51.644 52.037 0.324 0.000 0.790 125 A CB 1.271 20.454 19.000 0.305 0.000 1.206 125 A HN 0.831 nan 8.150 nan 0.000 0.470 126 E N 1.694 122.024 120.200 0.216 0.000 2.227 126 E HA 0.683 5.033 4.350 -0.000 0.000 0.268 126 E C -1.602 175.045 176.600 0.078 0.000 0.907 126 E CA -0.537 55.960 56.400 0.162 0.000 0.786 126 E CB 1.973 31.780 29.700 0.179 0.000 1.191 126 E HN 0.458 nan 8.360 nan 0.000 0.411 127 V N 1.805 121.743 119.914 0.041 0.000 3.074 127 V HA 0.691 4.810 4.120 -0.000 0.000 0.314 127 V C -0.563 175.512 176.094 -0.032 0.000 1.117 127 V CA -0.416 61.880 62.300 -0.007 0.000 1.014 127 V CB 1.945 33.760 31.823 -0.013 0.000 1.057 127 V HN 0.937 nan 8.190 nan 0.000 0.438 128 A N 1.607 124.414 122.820 -0.022 0.000 2.445 128 A HA 0.434 4.754 4.320 -0.000 0.000 0.242 128 A C -0.158 177.425 177.584 -0.002 0.000 1.075 128 A CA 0.132 52.175 52.037 0.010 0.000 0.777 128 A CB -0.290 18.722 19.000 0.020 0.000 1.013 128 A HN 0.965 nan 8.150 nan 0.000 0.493 129 H N -0.275 118.836 119.070 0.069 0.000 2.836 129 H HA 0.122 4.678 4.556 -0.000 0.000 0.368 129 H C 0.903 176.296 175.328 0.108 0.000 1.164 129 H CA 1.344 57.452 56.048 0.100 0.000 1.425 129 H CB 0.113 29.934 29.762 0.099 0.000 1.414 129 H HN 0.763 nan 8.280 nan 0.000 0.614 130 Y N 1.660 122.054 120.300 0.157 0.000 1.977 130 Y HA -0.336 4.214 4.550 -0.000 0.000 0.264 130 Y C 2.406 178.352 175.900 0.076 0.000 1.167 130 Y CA 2.397 60.551 58.100 0.089 0.000 1.102 130 Y CB -0.861 37.645 38.460 0.078 0.000 0.948 130 Y HN 0.760 nan 8.280 nan 0.000 0.489 131 G N 0.459 109.330 108.800 0.118 0.000 2.459 131 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 131 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 131 G C 0.670 175.533 174.900 -0.061 0.000 1.183 131 G CA 0.963 46.056 45.100 -0.011 0.000 0.776 131 G HN 0.636 nan 8.290 nan 0.000 0.552 132 E N 0.328 120.536 120.200 0.014 0.000 2.405 132 E HA 0.379 4.729 4.350 -0.000 0.000 0.253 132 E C -0.686 175.909 176.600 -0.009 0.000 1.257 132 E CA -0.172 56.236 56.400 0.012 0.000 0.960 132 E CB 0.324 30.053 29.700 0.049 0.000 1.077 132 E HN 0.181 nan 8.360 nan 0.000 0.512 133 T N -1.543 113.010 114.554 -0.002 0.000 2.812 133 T HA 0.613 4.963 4.350 -0.000 0.000 0.282 133 T C -0.511 174.191 174.700 0.004 0.000 0.990 133 T CA -0.976 61.119 62.100 -0.009 0.000 0.960 133 T CB 1.583 70.443 68.868 -0.014 0.000 0.948 133 T HN 0.576 nan 8.240 nan 0.000 0.438 134 K N 1.611 122.011 120.400 0.000 0.000 2.587 134 K HA 0.440 4.760 4.320 -0.000 0.000 0.276 134 K C -1.262 175.330 176.600 -0.012 0.000 0.956 134 K CA -0.863 55.427 56.287 0.004 0.000 0.857 134 K CB 2.381 34.897 32.500 0.027 0.000 1.431 134 K HN 0.600 nan 8.250 nan 0.000 0.420 135 R N 2.684 123.172 120.500 -0.019 0.000 2.298 135 R HA 0.264 4.604 4.340 -0.000 0.000 0.310 135 R C -2.276 173.994 176.300 -0.050 0.000 1.068 135 R CA -1.575 54.502 56.100 -0.039 0.000 0.957 135 R CB 0.679 30.950 30.300 -0.049 0.000 1.003 135 R HN 0.355 nan 8.270 nan 0.000 0.454 136 P HA -0.135 nan 4.420 nan 0.000 0.263 136 P C -1.089 176.151 177.300 -0.099 0.000 1.168 136 P CA 0.766 63.821 63.100 -0.075 0.000 0.759 136 P CB 0.471 32.106 31.700 -0.108 0.000 0.782 137 E N 2.132 122.285 120.200 -0.078 0.000 2.179 137 E HA 0.494 4.844 4.350 -0.000 0.000 0.275 137 E C -0.761 175.714 176.600 -0.208 0.000 0.945 137 E CA -0.718 55.572 56.400 -0.184 0.000 0.792 137 E CB 1.024 30.663 29.700 -0.103 0.000 1.125 137 E HN 0.232 nan 8.360 nan 0.000 0.397 138 L N 2.788 123.782 121.223 -0.382 0.000 2.365 138 L HA 0.463 4.803 4.340 -0.000 0.000 0.273 138 L C -1.239 175.363 176.870 -0.447 0.000 1.000 138 L CA -0.595 54.088 54.840 -0.261 0.000 0.819 138 L CB 0.876 42.820 42.059 -0.191 0.000 1.284 138 L HN 0.483 nan 8.230 nan 0.000 0.418 139 Y N 1.314 121.604 120.300 -0.016 0.000 2.425 139 Y HA 0.606 5.156 4.550 -0.000 0.000 0.344 139 Y C -0.188 175.689 175.900 -0.038 0.000 0.969 139 Y CA -0.783 57.302 58.100 -0.025 0.000 1.052 139 Y CB 2.013 40.476 38.460 0.005 0.000 1.215 139 Y HN 0.425 nan 8.280 nan 0.000 0.451 140 R N 3.907 124.453 120.500 0.078 0.000 2.310 140 R HA 0.631 4.971 4.340 -0.000 0.000 0.324 140 R C -1.892 174.407 176.300 -0.001 0.000 0.955 140 R CA -0.641 55.462 56.100 0.006 0.000 0.830 140 R CB 0.484 30.758 30.300 -0.043 0.000 1.154 140 R HN 0.728 nan 8.270 nan 0.000 0.458 141 I N 3.691 124.247 120.570 -0.023 0.000 2.377 141 I HA 0.273 4.443 4.170 -0.000 0.000 0.293 141 I C 0.659 176.727 176.117 -0.082 0.000 0.987 141 I CA -0.282 60.991 61.300 -0.045 0.000 1.185 141 I CB 2.003 39.996 38.000 -0.012 0.000 1.341 141 I HN 0.639 nan 8.210 nan 0.000 0.455 142 T N 1.173 115.642 114.554 -0.141 0.000 2.938 142 T HA 0.342 4.692 4.350 -0.000 0.000 0.285 142 T C 1.094 175.654 174.700 -0.233 0.000 1.028 142 T CA -0.479 61.500 62.100 -0.202 0.000 1.005 142 T CB 0.555 69.203 68.868 -0.367 0.000 1.157 142 T HN 0.578 nan 8.240 nan 0.000 0.550 143 Y N 0.436 120.717 120.300 -0.031 0.000 2.446 143 Y HA -0.058 4.492 4.550 -0.000 0.000 0.287 143 Y C 1.473 177.322 175.900 -0.085 0.000 1.159 143 Y CA 1.312 59.426 58.100 0.023 0.000 1.297 143 Y CB -1.018 37.504 38.460 0.103 0.000 0.974 143 Y HN 0.662 nan 8.280 nan 0.000 0.557 144 D N -1.445 118.587 120.400 -0.613 0.000 2.398 144 D HA 0.228 4.868 4.640 -0.000 0.000 0.210 144 D C 1.771 177.827 176.300 -0.406 0.000 1.094 144 D CA 0.381 53.903 54.000 -0.798 0.000 0.839 144 D CB 0.213 40.299 40.800 -1.190 0.000 0.963 144 D HN 0.461 nan 8.370 nan 0.000 0.506 145 G N -0.029 108.613 108.800 -0.264 0.000 2.194 145 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.236 145 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.236 145 G C 0.269 175.078 174.900 -0.152 0.000 0.987 145 G CA 0.085 45.095 45.100 -0.150 0.000 0.635 145 G HN 0.358 nan 8.290 nan 0.000 0.520 146 S N 0.411 115.980 115.700 -0.219 0.000 2.537 146 S HA 0.489 4.959 4.470 -0.000 0.000 0.286 146 S C 0.219 174.745 174.600 -0.124 0.000 1.299 146 S CA 0.490 58.586 58.200 -0.173 0.000 1.067 146 S CB 1.207 64.275 63.200 -0.219 0.000 0.864 146 S HN 0.911 nan 8.310 nan 0.000 0.494 147 I N 2.520 123.046 120.570 -0.073 0.000 2.447 147 I HA 0.708 4.878 4.170 -0.000 0.000 0.287 147 I C -0.437 175.679 176.117 -0.002 0.000 1.023 147 I CA -0.696 60.590 61.300 -0.025 0.000 1.083 147 I CB 1.027 39.025 38.000 -0.003 0.000 1.245 147 I HN 0.652 nan 8.210 nan 0.000 0.434 148 A N 5.683 128.505 122.820 0.003 0.000 2.337 148 A HA 0.636 4.956 4.320 -0.000 0.000 0.331 148 A C -1.168 176.415 177.584 -0.001 0.000 1.137 148 A CA -0.547 51.480 52.037 -0.018 0.000 0.807 148 A CB 1.050 20.013 19.000 -0.062 0.000 1.250 148 A HN 0.752 nan 8.150 nan 0.000 0.468 149 D N 1.989 122.345 120.400 -0.073 0.000 2.420 149 D HA 0.219 4.859 4.640 -0.000 0.000 0.255 149 D C -0.646 175.492 176.300 -0.270 0.000 1.185 149 D CA -0.235 53.624 54.000 -0.235 0.000 0.904 149 D CB 0.519 41.106 40.800 -0.355 0.000 1.102 149 D HN 0.529 nan 8.370 nan 0.000 0.534 150 E N 2.121 122.153 120.200 -0.281 0.000 2.374 150 E HA 0.199 4.548 4.350 -0.000 0.000 0.260 150 E C -1.706 174.689 176.600 -0.342 0.000 1.101 150 E CA -1.604 54.613 56.400 -0.304 0.000 0.907 150 E CB 1.316 30.805 29.700 -0.352 0.000 1.014 150 E HN 0.301 nan 8.360 nan 0.000 0.427 151 P HA 0.128 nan 4.420 nan 0.000 0.251 151 P C 0.299 177.293 177.300 -0.510 0.000 1.198 151 P CA 0.779 63.610 63.100 -0.448 0.000 0.847 151 P CB 0.509 31.895 31.700 -0.522 0.000 1.082 152 H N -1.336 117.599 119.070 -0.226 0.000 2.373 152 H HA 0.341 4.896 4.556 -0.000 0.000 0.290 152 H C 0.406 175.605 175.328 -0.215 0.000 0.989 152 H CA 0.245 56.193 56.048 -0.166 0.000 1.250 152 H CB 0.256 29.942 29.762 -0.126 0.000 1.477 152 H HN 0.049 nan 8.280 nan 0.000 0.551 153 F N -1.434 118.370 119.950 -0.245 0.000 2.685 153 F HA 0.711 5.237 4.527 -0.000 0.000 0.315 153 F C -1.644 174.057 175.800 -0.166 0.000 1.126 153 F CA -1.423 56.427 58.000 -0.250 0.000 0.950 153 F CB 1.366 40.157 39.000 -0.348 0.000 1.360 153 F HN -0.295 nan 8.300 nan 0.000 0.469 154 V N 1.788 121.732 119.914 0.050 0.000 2.808 154 V HA 0.661 4.781 4.120 -0.000 0.000 0.308 154 V C -1.194 174.951 176.094 0.085 0.000 1.099 154 V CA -0.754 61.541 62.300 -0.007 0.000 0.920 154 V CB 2.039 33.832 31.823 -0.049 0.000 1.014 154 V HN 0.802 nan 8.190 nan 0.000 0.425 155 V N 5.650 125.610 119.914 0.077 0.000 2.540 155 V HA 0.653 4.773 4.120 -0.000 0.000 0.302 155 V C -0.327 175.783 176.094 0.026 0.000 1.035 155 V CA -0.410 61.930 62.300 0.067 0.000 0.873 155 V CB 1.797 33.676 31.823 0.094 0.000 0.992 155 V HN 0.878 nan 8.190 nan 0.000 0.428 156 M N 2.684 122.290 119.600 0.010 0.000 2.518 156 M HA 0.791 5.271 4.480 -0.000 0.000 0.300 156 M C 0.317 176.614 176.300 -0.006 0.000 1.175 156 M CA -0.228 55.067 55.300 -0.009 0.000 0.890 156 M CB 2.412 34.984 32.600 -0.047 0.000 1.710 156 M HN 0.980 nan 8.290 nan 0.000 0.453 157 G N 0.921 109.723 108.800 0.004 0.000 2.819 157 G HA2 0.274 4.233 3.960 -0.000 0.000 0.682 157 G HA3 0.274 4.233 3.960 -0.000 0.000 0.682 157 G C 0.163 175.073 174.900 0.017 0.000 1.481 157 G CA -0.096 45.010 45.100 0.010 0.000 0.904 157 G HN 1.656 nan 8.290 nan 0.000 0.563 158 G N -0.692 108.121 108.800 0.021 0.000 2.575 158 G HA2 0.269 4.229 3.960 -0.000 0.000 0.267 158 G HA3 0.269 4.229 3.960 -0.000 0.000 0.267 158 G C 0.772 175.685 174.900 0.021 0.000 1.264 158 G CA 1.384 46.496 45.100 0.021 0.000 0.935 158 G HN 2.892 nan 8.290 nan 0.000 0.568 159 T N -2.251 112.314 114.554 0.018 0.000 2.747 159 T HA 0.549 4.899 4.350 -0.000 0.000 0.301 159 T C 1.576 176.288 174.700 0.019 0.000 0.952 159 T CA 0.866 62.977 62.100 0.019 0.000 0.983 159 T CB 0.995 69.872 68.868 0.015 0.000 0.930 159 T HN 1.699 nan 8.240 nan 0.000 0.494 160 T N 1.057 115.625 114.554 0.024 0.000 2.896 160 T HA -0.030 4.320 4.350 -0.000 0.000 0.263 160 T C 1.500 176.219 174.700 0.031 0.000 1.050 160 T CA 0.525 62.642 62.100 0.029 0.000 1.140 160 T CB -0.334 68.555 68.868 0.034 0.000 0.877 160 T HN 0.510 nan 8.240 nan 0.000 0.457 161 E N 2.562 122.779 120.200 0.028 0.000 2.049 161 E HA -0.042 4.308 4.350 -0.000 0.000 0.198 161 E C -0.390 176.222 176.600 0.020 0.000 1.007 161 E CA 1.743 58.159 56.400 0.027 0.000 0.809 161 E CB -1.543 28.170 29.700 0.022 0.000 0.749 161 E HN 0.465 nan 8.360 nan 0.000 0.450 162 P HA -0.131 nan 4.420 nan 0.000 0.218 162 P C 0.978 178.274 177.300 -0.006 0.000 1.148 162 P CA 1.236 64.338 63.100 0.003 0.000 0.822 162 P CB 0.037 31.739 31.700 0.003 0.000 0.784 163 I N -1.545 119.023 120.570 -0.002 0.000 2.494 163 I HA -0.035 4.135 4.170 -0.000 0.000 0.250 163 I C 2.314 178.411 176.117 -0.034 0.000 1.112 163 I CA 0.836 62.124 61.300 -0.020 0.000 1.438 163 I CB -0.828 37.167 38.000 -0.007 0.000 1.111 163 I HN -0.139 nan 8.210 nan 0.000 0.431 164 A N 1.605 124.438 122.820 0.022 0.000 1.902 164 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 164 A C 2.038 179.642 177.584 0.033 0.000 1.181 164 A CA 1.944 54.034 52.037 0.087 0.000 0.623 164 A CB -0.636 18.452 19.000 0.148 0.000 0.818 164 A HN 0.388 nan 8.150 nan 0.000 0.443 165 N N 0.652 119.362 118.700 0.017 0.000 2.106 165 N HA -0.079 4.661 4.740 -0.000 0.000 0.188 165 N C 1.919 177.408 175.510 -0.036 0.000 1.029 165 N CA 1.677 54.730 53.050 0.005 0.000 0.848 165 N CB -0.825 37.667 38.487 0.008 0.000 1.007 165 N HN 0.434 nan 8.380 nan 0.000 0.423 166 A N 1.417 124.206 122.820 -0.051 0.000 1.927 166 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 166 A C 2.341 179.851 177.584 -0.122 0.000 1.185 166 A CA 1.303 53.298 52.037 -0.070 0.000 0.639 166 A CB -0.876 18.086 19.000 -0.062 0.000 0.820 166 A HN 0.250 nan 8.150 nan 0.000 0.451 167 L N -1.468 119.617 121.223 -0.230 0.000 2.044 167 L HA -0.151 4.189 4.340 -0.000 0.000 0.205 167 L C 2.556 179.235 176.870 -0.318 0.000 1.075 167 L CA 1.585 56.177 54.840 -0.414 0.000 0.747 167 L CB -0.522 40.953 42.059 -0.974 0.000 0.903 167 L HN 0.344 nan 8.230 nan 0.000 0.435 168 K N 0.298 120.571 120.400 -0.211 0.000 2.127 168 K HA -0.283 4.036 4.320 -0.000 0.000 0.212 168 K C 1.962 178.574 176.600 0.020 0.000 1.050 168 K CA 2.447 58.744 56.287 0.016 0.000 0.929 168 K CB -0.142 32.411 32.500 0.090 0.000 0.715 168 K HN 0.554 nan 8.250 nan 0.000 0.457 169 E N -0.321 119.870 120.200 -0.015 0.000 2.140 169 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 169 E C 1.485 178.074 176.600 -0.017 0.000 0.973 169 E CA 1.169 57.563 56.400 -0.009 0.000 0.829 169 E CB 0.055 29.747 29.700 -0.014 0.000 0.781 169 E HN 0.187 nan 8.360 nan 0.000 0.466 170 S N -0.370 115.311 115.700 -0.032 0.000 2.605 170 S HA 0.006 4.476 4.470 -0.000 0.000 0.217 170 S C -0.004 174.589 174.600 -0.011 0.000 0.958 170 S CA -0.730 57.450 58.200 -0.033 0.000 0.919 170 S CB -0.473 62.700 63.200 -0.045 0.000 0.780 170 S HN 0.373 nan 8.310 nan 0.000 0.507 171 Y N 2.717 122.933 120.300 -0.140 0.000 2.425 171 Y HA 0.597 5.147 4.550 -0.000 0.000 0.347 171 Y C -0.141 175.705 175.900 -0.090 0.000 0.976 171 Y CA -1.522 56.496 58.100 -0.138 0.000 1.190 171 Y CB 0.300 38.647 38.460 -0.189 0.000 1.136 171 Y HN 0.283 nan 8.280 nan 0.000 0.517 172 A N 6.629 129.066 122.820 -0.639 0.000 2.287 172 A HA 0.428 4.748 4.320 -0.000 0.000 0.317 172 A C -0.453 176.637 177.584 -0.824 0.000 1.220 172 A CA -0.850 50.838 52.037 -0.581 0.000 0.835 172 A CB 0.131 18.963 19.000 -0.280 0.000 1.180 172 A HN 0.849 nan 8.150 nan 0.000 0.500 173 E N 2.835 122.595 120.200 -0.733 0.000 2.390 173 E HA 0.234 4.584 4.350 -0.000 0.000 0.261 173 E C -0.209 176.311 176.600 -0.133 0.000 1.076 173 E CA -0.268 55.903 56.400 -0.381 0.000 0.905 173 E CB 0.255 29.921 29.700 -0.057 0.000 0.984 173 E HN 0.612 nan 8.360 nan 0.000 0.427 174 N N -0.537 118.168 118.700 0.008 0.000 2.925 174 N HA -0.181 4.559 4.740 -0.000 0.000 0.244 174 N C -0.557 174.974 175.510 0.036 0.000 1.000 174 N CA 0.979 54.055 53.050 0.045 0.000 0.895 174 N CB -1.857 36.635 38.487 0.008 0.000 1.119 174 N HN 0.704 nan 8.380 nan 0.000 0.569 175 A N 1.050 123.875 122.820 0.008 0.000 2.483 175 A HA 0.462 4.781 4.320 -0.000 0.000 0.238 175 A C 1.096 178.638 177.584 -0.070 0.000 1.070 175 A CA 0.498 52.508 52.037 -0.046 0.000 0.770 175 A CB 0.331 19.281 19.000 -0.082 0.000 1.008 175 A HN 0.512 nan 8.150 nan 0.000 0.497 176 S N 1.408 117.029 115.700 -0.132 0.000 2.600 176 S HA 0.222 4.692 4.470 -0.000 0.000 0.265 176 S C 1.063 175.408 174.600 -0.425 0.000 1.325 176 S CA 0.051 58.129 58.200 -0.203 0.000 1.002 176 S CB 0.523 63.648 63.200 -0.124 0.000 0.921 176 S HN 1.419 nan 8.310 nan 0.000 0.554 177 L N 1.367 122.268 121.223 -0.537 0.000 2.046 177 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 177 L C 2.572 179.257 176.870 -0.308 0.000 1.077 177 L CA 2.665 57.132 54.840 -0.621 0.000 0.747 177 L CB -1.716 40.106 42.059 -0.396 0.000 0.896 177 L HN 1.018 nan 8.230 nan 0.000 0.432 178 T N -0.885 113.554 114.554 -0.191 0.000 2.746 178 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 178 T C 1.494 176.128 174.700 -0.110 0.000 1.039 178 T CA 1.718 63.746 62.100 -0.119 0.000 1.142 178 T CB -0.379 68.439 68.868 -0.083 0.000 0.866 178 T HN 0.567 nan 8.240 nan 0.000 0.444 179 D N 1.413 121.739 120.400 -0.124 0.000 2.117 179 D HA 0.016 4.656 4.640 -0.000 0.000 0.197 179 D C 2.360 178.602 176.300 -0.096 0.000 0.987 179 D CA 1.276 55.217 54.000 -0.099 0.000 0.829 179 D CB -0.831 39.909 40.800 -0.100 0.000 0.961 179 D HN 0.539 nan 8.370 nan 0.000 0.460 180 A N 0.771 123.507 122.820 -0.140 0.000 1.902 180 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 180 A C 2.122 179.672 177.584 -0.057 0.000 1.181 180 A CA 1.117 53.099 52.037 -0.092 0.000 0.623 180 A CB -0.764 18.139 19.000 -0.163 0.000 0.818 180 A HN 0.243 nan 8.150 nan 0.000 0.443 181 L N -0.058 121.117 121.223 -0.078 0.000 2.046 181 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 181 L C 2.411 179.262 176.870 -0.031 0.000 1.077 181 L CA 1.965 56.780 54.840 -0.041 0.000 0.747 181 L CB -0.596 41.436 42.059 -0.045 0.000 0.896 181 L HN 0.352 nan 8.230 nan 0.000 0.432 182 R N -0.467 120.009 120.500 -0.041 0.000 2.081 182 R HA -0.101 4.238 4.340 -0.000 0.000 0.235 182 R C 2.289 178.570 176.300 -0.031 0.000 1.131 182 R CA 1.881 57.961 56.100 -0.034 0.000 0.960 182 R CB -0.512 29.765 30.300 -0.038 0.000 0.856 182 R HN 0.424 nan 8.270 nan 0.000 0.436 183 I N 0.600 121.150 120.570 -0.033 0.000 2.226 183 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 183 I C 2.611 178.708 176.117 -0.033 0.000 1.100 183 I CA 1.192 62.473 61.300 -0.031 0.000 1.374 183 I CB -0.499 37.490 38.000 -0.018 0.000 1.057 183 I HN 0.195 nan 8.210 nan 0.000 0.413 184 A N 0.719 123.525 122.820 -0.023 0.000 1.902 184 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 184 A C 2.418 179.991 177.584 -0.017 0.000 1.181 184 A CA 1.690 53.715 52.037 -0.020 0.000 0.623 184 A CB -0.905 18.095 19.000 0.001 0.000 0.818 184 A HN 0.249 nan 8.150 nan 0.000 0.443 185 V N -0.076 119.830 119.914 -0.013 0.000 2.343 185 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 185 V C 3.013 179.098 176.094 -0.016 0.000 1.051 185 V CA 1.860 64.154 62.300 -0.010 0.000 1.036 185 V CB -1.368 30.449 31.823 -0.009 0.000 0.654 185 V HN 0.605 nan 8.190 nan 0.000 0.451 186 A N 0.207 123.013 122.820 -0.023 0.000 1.902 186 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 186 A C 2.438 180.003 177.584 -0.031 0.000 1.181 186 A CA 2.095 54.116 52.037 -0.027 0.000 0.623 186 A CB -0.784 18.198 19.000 -0.031 0.000 0.818 186 A HN 0.571 nan 8.150 nan 0.000 0.443 187 A N -0.313 122.481 122.820 -0.043 0.000 1.902 187 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 187 A C 2.120 179.685 177.584 -0.031 0.000 1.181 187 A CA 1.413 53.419 52.037 -0.052 0.000 0.623 187 A CB -0.578 18.372 19.000 -0.085 0.000 0.818 187 A HN 0.470 nan 8.150 nan 0.000 0.443 188 L N -0.725 120.486 121.223 -0.020 0.000 2.191 188 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 188 L C 2.773 179.639 176.870 -0.006 0.000 1.103 188 L CA 0.996 55.831 54.840 -0.007 0.000 0.769 188 L CB -0.487 41.572 42.059 0.001 0.000 0.908 188 L HN 0.423 nan 8.230 nan 0.000 0.438 189 R N 0.535 121.029 120.500 -0.009 0.000 2.091 189 R HA -0.055 4.285 4.340 -0.000 0.000 0.238 189 R C 1.406 177.702 176.300 -0.006 0.000 1.136 189 R CA 0.845 56.941 56.100 -0.007 0.000 0.959 189 R CB -0.668 29.626 30.300 -0.010 0.000 0.856 189 R HN 0.295 nan 8.270 nan 0.000 0.437 206 A N 0.288 123.116 122.820 0.013 0.000 2.470 206 A HA 0.637 4.957 4.320 -0.000 0.000 0.251 206 A C 1.420 179.014 177.584 0.017 0.000 1.245 206 A CA 0.909 52.955 52.037 0.015 0.000 0.932 206 A CB 0.206 19.213 19.000 0.012 0.000 1.037 206 A HN 0.583 nan 8.150 nan 0.000 0.522 207 S N 0.140 115.850 115.700 0.017 0.000 2.582 207 S HA 0.430 4.900 4.470 -0.000 0.000 0.234 207 S C 0.016 174.632 174.600 0.026 0.000 0.961 207 S CA -0.054 58.157 58.200 0.019 0.000 0.953 207 S CB -0.296 62.913 63.200 0.015 0.000 0.800 207 S HN 0.443 nan 8.310 nan 0.000 0.471 208 L N 1.446 122.687 121.223 0.029 0.000 2.362 208 L HA 0.537 4.877 4.340 -0.000 0.000 0.271 208 L C -0.226 176.673 176.870 0.049 0.000 1.002 208 L CA -0.465 54.398 54.840 0.038 0.000 0.818 208 L CB 2.246 44.325 42.059 0.032 0.000 1.298 208 L HN 0.085 nan 8.230 nan 0.000 0.420 209 E N 2.143 122.381 120.200 0.064 0.000 2.129 209 E HA 0.551 4.900 4.350 -0.000 0.000 0.268 209 E C -1.675 174.980 176.600 0.093 0.000 0.900 209 E CA -0.507 55.942 56.400 0.081 0.000 0.755 209 E CB 1.939 31.698 29.700 0.098 0.000 1.117 209 E HN 0.277 nan 8.360 nan 0.000 0.410 210 V N 2.386 122.349 119.914 0.083 0.000 2.735 210 V HA 0.911 5.031 4.120 -0.000 0.000 0.310 210 V C -0.560 175.573 176.094 0.065 0.000 1.061 210 V CA -0.564 61.788 62.300 0.087 0.000 0.913 210 V CB 1.652 33.510 31.823 0.058 0.000 1.005 210 V HN 0.818 nan 8.190 nan 0.000 0.428 211 A N 2.952 125.822 122.820 0.084 0.000 2.608 211 A HA 0.909 5.229 4.320 -0.000 0.000 0.292 211 A C -1.160 176.455 177.584 0.050 0.000 1.066 211 A CA -0.248 51.752 52.037 -0.062 0.000 0.676 211 A CB 1.883 20.730 19.000 -0.255 0.000 1.277 211 A HN 1.720 nan 8.150 nan 0.000 0.413 212 V N -1.496 118.371 119.914 -0.077 0.000 3.074 212 V HA 0.888 5.007 4.120 -0.000 0.000 0.314 212 V C -1.038 175.078 176.094 0.036 0.000 1.117 212 V CA -0.909 61.434 62.300 0.071 0.000 1.014 212 V CB 1.813 33.711 31.823 0.125 0.000 1.057 212 V HN 0.950 nan 8.190 nan 0.000 0.438 213 L N 2.519 123.809 121.223 0.112 0.000 2.426 213 L HA 0.526 4.866 4.340 -0.000 0.000 0.255 213 L C -0.264 176.630 176.870 0.041 0.000 1.080 213 L CA 0.129 55.054 54.840 0.142 0.000 0.960 213 L CB 0.103 42.279 42.059 0.195 0.000 1.326 213 L HN 0.906 nan 8.230 nan 0.000 0.441 214 D N 2.487 122.921 120.400 0.056 0.000 2.342 214 D HA 0.169 4.809 4.640 -0.000 0.000 0.260 214 D C 1.085 177.418 176.300 0.056 0.000 1.278 214 D CA 0.300 54.335 54.000 0.058 0.000 0.910 214 D CB 1.438 42.285 40.800 0.079 0.000 1.079 214 D HN 0.532 nan 8.370 nan 0.000 0.496 215 A N 3.993 126.823 122.820 0.016 0.000 2.239 215 A HA -0.080 4.240 4.320 -0.000 0.000 0.209 215 A C 1.699 179.313 177.584 0.050 0.000 1.171 215 A CA 0.449 52.497 52.037 0.017 0.000 0.768 215 A CB -0.422 18.556 19.000 -0.037 0.000 0.790 215 A HN 0.670 nan 8.150 nan 0.000 0.478 216 N N -0.872 117.879 118.700 0.085 0.000 2.280 216 N HA 0.050 4.790 4.740 -0.000 0.000 0.192 216 N C 0.437 176.114 175.510 0.279 0.000 1.109 216 N CA -0.192 52.935 53.050 0.128 0.000 0.855 216 N CB 0.198 38.741 38.487 0.093 0.000 0.974 216 N HN 0.147 nan 8.380 nan 0.000 0.482 217 R N 1.080 121.711 120.500 0.219 0.000 2.594 217 R HA 0.090 4.430 4.340 -0.000 0.000 0.272 217 R C -1.475 174.947 176.300 0.202 0.000 1.074 217 R CA -1.324 54.880 56.100 0.173 0.000 1.105 217 R CB 0.389 30.758 30.300 0.114 0.000 1.008 217 R HN 0.170 nan 8.270 nan 0.000 0.472 218 P HA -0.105 nan 4.420 nan 0.000 0.215 218 P C 0.750 178.011 177.300 -0.065 0.000 1.157 218 P CA 1.452 64.407 63.100 -0.242 0.000 0.863 218 P CB 0.525 32.077 31.700 -0.246 0.000 0.787 219 R N -1.820 118.677 120.500 -0.004 0.000 3.609 219 R HA 0.218 4.558 4.340 -0.000 0.000 0.149 219 R C 0.595 176.913 176.300 0.029 0.000 0.948 219 R CA -0.221 55.891 56.100 0.020 0.000 1.014 219 R CB 0.608 30.903 30.300 -0.009 0.000 1.404 219 R HN -0.159 nan 8.270 nan 0.000 0.493 220 R N 1.566 122.081 120.500 0.026 0.000 2.272 220 R HA 0.230 4.569 4.340 -0.000 0.000 0.334 220 R C 0.468 176.826 176.300 0.098 0.000 1.117 220 R CA 0.283 56.411 56.100 0.048 0.000 0.966 220 R CB 1.454 31.782 30.300 0.046 0.000 1.049 220 R HN 0.381 nan 8.270 nan 0.000 0.477 221 A N 4.531 127.420 122.820 0.115 0.000 1.933 221 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 221 A C 0.762 178.455 177.584 0.182 0.000 1.175 221 A CA 0.613 52.731 52.037 0.135 0.000 0.628 221 A CB -0.176 18.895 19.000 0.119 0.000 0.814 221 A HN 0.622 nan 8.150 nan 0.000 0.444 222 F N 0.789 120.787 119.950 0.081 0.000 2.572 222 F HA 0.351 4.878 4.527 -0.000 0.000 0.370 222 F C 0.834 176.687 175.800 0.088 0.000 1.103 222 F CA 0.461 58.522 58.000 0.100 0.000 1.286 222 F CB 0.340 39.390 39.000 0.084 0.000 1.105 222 F HN 0.163 nan 8.300 nan 0.000 0.583 223 R N 6.573 126.817 120.500 -0.427 0.000 2.508 223 R HA 0.288 4.627 4.340 -0.000 0.000 0.283 223 R C -1.072 175.001 176.300 -0.378 0.000 1.120 223 R CA -0.760 55.201 56.100 -0.232 0.000 0.958 223 R CB 1.285 31.542 30.300 -0.072 0.000 1.215 223 R HN 0.794 nan 8.270 nan 0.000 0.427 224 R N 3.696 124.070 120.500 -0.210 0.000 2.560 224 R HA 0.445 4.785 4.340 -0.000 0.000 0.270 224 R C 0.227 176.500 176.300 -0.045 0.000 1.074 224 R CA -0.658 55.369 56.100 -0.121 0.000 1.140 224 R CB 0.787 31.105 30.300 0.029 0.000 1.073 224 R HN 0.345 nan 8.270 nan 0.000 0.527 225 I N 1.914 122.474 120.570 -0.018 0.000 2.330 225 I HA 0.087 4.257 4.170 -0.000 0.000 0.289 225 I C 1.175 177.302 176.117 0.017 0.000 1.001 225 I CA -0.198 61.102 61.300 0.001 0.000 1.193 225 I CB 1.381 39.384 38.000 0.004 0.000 1.345 225 I HN 0.676 nan 8.210 nan 0.000 0.461 226 T N 4.689 119.255 114.554 0.019 0.000 2.746 226 T HA -0.027 4.323 4.350 -0.000 0.000 0.267 226 T C 1.444 176.157 174.700 0.022 0.000 1.039 226 T CA 1.911 64.026 62.100 0.025 0.000 1.142 226 T CB 0.173 69.055 68.868 0.024 0.000 0.866 226 T HN 0.993 nan 8.240 nan 0.000 0.444 227 G N -0.620 108.190 108.800 0.017 0.000 3.345 227 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.199 227 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.199 227 G C 1.369 176.274 174.900 0.009 0.000 1.057 227 G CA 0.548 45.657 45.100 0.014 0.000 0.865 227 G HN 0.368 nan 8.290 nan 0.000 0.449 228 S N 1.377 117.082 115.700 0.009 0.000 2.368 228 S HA 0.096 4.565 4.470 -0.000 0.000 0.225 228 S C 2.702 177.304 174.600 0.003 0.000 1.030 228 S CA 2.214 60.418 58.200 0.006 0.000 0.999 228 S CB -0.388 62.816 63.200 0.007 0.000 0.844 228 S HN 1.268 nan 8.310 nan 0.000 0.459 229 A N 1.540 124.362 122.820 0.004 0.000 1.933 229 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 229 A C 2.125 179.706 177.584 -0.004 0.000 1.175 229 A CA 1.120 53.157 52.037 -0.000 0.000 0.628 229 A CB -0.741 18.260 19.000 0.001 0.000 0.814 229 A HN 0.451 nan 8.150 nan 0.000 0.444 230 L N -1.200 120.023 121.223 -0.001 0.000 2.046 230 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 230 L C 2.875 179.742 176.870 -0.005 0.000 1.077 230 L CA 1.770 56.608 54.840 -0.003 0.000 0.747 230 L CB -0.615 41.447 42.059 0.004 0.000 0.896 230 L HN 0.445 nan 8.230 nan 0.000 0.432 231 Q N -0.354 119.445 119.800 -0.002 0.000 2.084 231 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 231 Q C 2.350 178.346 176.000 -0.007 0.000 0.978 231 Q CA 1.609 57.410 55.803 -0.003 0.000 0.844 231 Q CB -0.220 28.518 28.738 -0.001 0.000 0.898 231 Q HN 0.555 nan 8.270 nan 0.000 0.426 232 A N -0.414 122.403 122.820 -0.006 0.000 2.121 232 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 232 A C 0.794 178.369 177.584 -0.014 0.000 1.154 232 A CA 0.660 52.692 52.037 -0.009 0.000 0.679 232 A CB 0.029 19.026 19.000 -0.006 0.000 0.795 232 A HN 0.230 nan 8.150 nan 0.000 0.458 233 L N 0.000 121.213 121.223 -0.017 0.000 2.949 233 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 233 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 233 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502