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 2h6j_1_M DATA FIRST_RESID -44 DATA SEQUENCE NLSSFTDYLR GHAPELLXXX XXXXXXXXXX XXXXXXXXDL APHGXTTIVA DATA SEQUENCE LTYKGGVLLA GDRRATQGNL IASRDVEKVY VTDEYSAAGI AGTAGIAIEL DATA SEQUENCE VRLFAVELEH YEKIEGVPLT FDGKANRLAS MVRGNLGAAM QGLAVVPLLV DATA SEQUENCE GYDLDADDES RAGRIVSYDV VGGRYEERAG YHAVGSGSLA AKSALKKIYS DATA SEQUENCE PDSDEETALR AAIESLYDAA DDDSATGGPD LTRGIYPTAV TITQAGAVHV DATA SEQUENCE SEETTSELAR RIVA 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 -44 N HA 0.000 nan 4.740 nan 0.000 0.220 -44 N C 0.000 175.574 175.510 0.107 0.000 1.280 -44 N CA 0.000 53.133 53.050 0.138 0.000 0.885 -44 N CB 0.000 38.570 38.487 0.138 0.000 1.341 -43 L N -1.615 119.684 121.223 0.126 0.000 3.794 -43 L HA 0.768 5.108 4.340 -0.000 0.000 0.364 -43 L C 1.454 178.434 176.870 0.182 0.000 1.297 -43 L CA 0.950 55.864 54.840 0.124 0.000 1.130 -43 L CB -0.944 41.181 42.059 0.110 0.000 1.442 -43 L HN 0.864 nan 8.230 nan 0.000 0.616 -42 S N -0.700 115.111 115.700 0.185 0.000 3.261 -42 S HA -0.145 4.325 4.470 -0.000 0.000 0.287 -42 S C 0.669 175.519 174.600 0.417 0.000 1.281 -42 S CA 1.218 59.566 58.200 0.246 0.000 1.053 -42 S CB -1.748 61.467 63.200 0.025 0.000 1.251 -42 S HN 2.013 nan 8.310 nan 0.000 0.659 -41 S N 0.245 116.121 115.700 0.294 0.000 2.411 -41 S HA 0.560 5.030 4.470 -0.000 0.000 0.294 -41 S C 0.661 175.336 174.600 0.125 0.000 1.115 -41 S CA -0.656 57.680 58.200 0.228 0.000 1.071 -41 S CB 0.221 63.508 63.200 0.145 0.000 0.967 -41 S HN 0.330 nan 8.310 nan 0.000 0.488 -40 F N 4.930 124.826 119.950 -0.090 0.000 2.171 -40 F HA -0.043 4.484 4.527 -0.000 0.000 0.300 -40 F C 2.179 177.962 175.800 -0.028 0.000 1.090 -40 F CA 2.071 59.891 58.000 -0.300 0.000 1.293 -40 F CB -0.884 37.916 39.000 -0.332 0.000 1.013 -40 F HN 0.610 nan 8.300 nan 0.000 0.486 -39 T N -0.142 114.357 114.554 -0.092 0.000 2.622 -39 T HA -0.282 4.068 4.350 -0.000 0.000 0.266 -39 T C 1.532 176.136 174.700 -0.160 0.000 1.047 -39 T CA 2.023 64.040 62.100 -0.139 0.000 1.159 -39 T CB -0.632 68.245 68.868 0.015 0.000 0.863 -39 T HN 0.365 nan 8.240 nan 0.000 0.422 -38 D N -0.503 119.861 120.400 -0.060 0.000 2.228 -38 D HA -0.142 4.498 4.640 -0.000 0.000 0.203 -38 D C 1.679 177.952 176.300 -0.047 0.000 0.988 -38 D CA 0.789 54.766 54.000 -0.038 0.000 0.864 -38 D CB -0.170 40.644 40.800 0.024 0.000 0.928 -38 D HN 0.535 nan 8.370 nan 0.000 0.469 -37 Y N 0.555 120.754 120.300 -0.168 0.000 2.163 -37 Y HA -0.073 4.477 4.550 -0.000 0.000 0.288 -37 Y C 1.831 177.668 175.900 -0.105 0.000 1.136 -37 Y CA 1.401 59.449 58.100 -0.086 0.000 1.147 -37 Y CB -0.394 37.945 38.460 -0.203 0.000 0.987 -37 Y HN -0.007 nan 8.280 nan 0.000 0.509 -36 L N 0.223 121.217 121.223 -0.383 0.000 2.017 -36 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 -36 L C 3.020 179.716 176.870 -0.290 0.000 1.073 -36 L CA 1.819 56.435 54.840 -0.373 0.000 0.745 -36 L CB -1.360 40.512 42.059 -0.312 0.000 0.894 -36 L HN 0.240 nan 8.230 nan 0.000 0.432 -35 R N 0.687 121.054 120.500 -0.221 0.000 2.159 -35 R HA -0.215 4.125 4.340 -0.000 0.000 0.252 -35 R C 2.172 178.337 176.300 -0.225 0.000 1.144 -35 R CA 2.262 58.258 56.100 -0.173 0.000 0.961 -35 R CB -2.325 27.899 30.300 -0.126 0.000 0.877 -35 R HN 0.590 nan 8.270 nan 0.000 0.444 -34 G N -2.390 106.220 108.800 -0.318 0.000 2.719 -34 G HA2 0.040 4.000 3.960 -0.000 0.000 0.211 -34 G HA3 0.040 4.000 3.960 -0.000 0.000 0.211 -34 G C 1.205 175.677 174.900 -0.714 0.000 1.140 -34 G CA 0.601 45.415 45.100 -0.477 0.000 0.790 -34 G HN 0.713 nan 8.290 nan 0.000 0.529 -33 H N -0.605 118.195 119.070 -0.450 0.000 2.986 -33 H HA 0.495 5.051 4.556 -0.000 0.000 0.267 -33 H C 0.562 175.697 175.328 -0.323 0.000 1.072 -33 H CA 0.617 56.396 56.048 -0.449 0.000 1.202 -33 H CB 1.457 30.750 29.762 -0.781 0.000 1.535 -33 H HN 0.288 nan 8.280 nan 0.000 0.522 -32 A N 1.313 124.009 122.820 -0.208 0.000 3.068 -32 A HA 0.326 4.646 4.320 -0.000 0.000 0.269 -32 A C -2.402 175.111 177.584 -0.117 0.000 1.259 -32 A CA -0.693 51.273 52.037 -0.117 0.000 0.938 -32 A CB 0.300 19.259 19.000 -0.070 0.000 1.433 -32 A HN -0.113 nan 8.150 nan 0.000 0.664 -31 P HA 0.047 nan 4.420 nan 0.000 0.230 -31 P C 1.322 178.586 177.300 -0.060 0.000 1.158 -31 P CA 1.775 64.818 63.100 -0.094 0.000 0.769 -31 P CB 0.324 31.968 31.700 -0.093 0.000 0.807 -30 E N -0.046 120.127 120.200 -0.045 0.000 2.461 -30 E HA 0.012 4.362 4.350 -0.000 0.000 0.196 -30 E C 0.960 177.550 176.600 -0.016 0.000 1.129 -30 E CA 0.509 56.893 56.400 -0.026 0.000 0.902 -30 E CB -1.517 28.173 29.700 -0.016 0.000 0.963 -30 E HN 0.296 nan 8.360 nan 0.000 0.503 -29 L N -1.015 120.194 121.223 -0.023 0.000 3.289 -29 L HA 0.514 4.854 4.340 -0.000 0.000 0.291 -29 L C 0.392 177.255 176.870 -0.011 0.000 1.279 -29 L CA -0.088 54.749 54.840 -0.006 0.000 1.025 -29 L CB 0.590 42.653 42.059 0.008 0.000 1.413 -29 L HN 0.425 nan 8.230 nan 0.000 0.593 -5 L N -1.026 120.199 121.223 0.002 0.000 2.418 -5 L HA 0.840 5.180 4.340 -0.000 0.000 0.218 -5 L C 1.497 178.369 176.870 0.003 0.000 1.125 -5 L CA 1.801 56.643 54.840 0.002 0.000 0.835 -5 L CB -0.682 41.378 42.059 0.002 0.000 0.953 -5 L HN 1.804 nan 8.230 nan 0.000 0.454 -4 A N -2.238 120.584 122.820 0.004 0.000 2.488 -4 A HA 0.670 4.990 4.320 -0.000 0.000 0.295 -4 A C -1.487 176.101 177.584 0.006 0.000 1.045 -4 A CA -0.452 51.588 52.037 0.005 0.000 0.703 -4 A CB -0.160 18.843 19.000 0.006 0.000 1.271 -4 A HN 1.094 nan 8.150 nan 0.000 0.400 -3 P HA 0.339 nan 4.420 nan 0.000 0.207 -3 P C 0.490 177.797 177.300 0.011 0.000 0.945 -3 P CA 2.004 65.109 63.100 0.009 0.000 1.033 -3 P CB -1.358 30.349 31.700 0.012 0.000 1.023 -2 H N 0.863 119.938 119.070 0.009 0.000 2.355 -2 H HA 0.624 5.180 4.556 -0.000 0.000 0.367 -2 H C 1.199 176.534 175.328 0.012 0.000 1.912 -2 H CA 0.207 56.261 56.048 0.009 0.000 1.424 -2 H CB 0.129 29.895 29.762 0.005 0.000 1.612 -2 H HN 0.891 nan 8.280 nan 0.000 0.557 2 T N 0.932 115.486 114.554 0.000 0.000 2.909 2 T HA 0.747 5.097 4.350 -0.000 0.000 0.289 2 T C 0.386 175.095 174.700 0.016 0.000 1.005 2 T CA 0.611 62.713 62.100 0.003 0.000 1.084 2 T CB 0.690 69.555 68.868 -0.005 0.000 0.975 2 T HN 1.677 nan 8.240 nan 0.000 0.509 3 I N 1.625 122.209 120.570 0.024 0.000 2.569 3 I HA 0.781 4.951 4.170 -0.000 0.000 0.290 3 I C -0.461 175.687 176.117 0.051 0.000 1.088 3 I CA -1.117 60.210 61.300 0.045 0.000 1.047 3 I CB 1.332 39.370 38.000 0.064 0.000 1.237 3 I HN 0.640 nan 8.210 nan 0.000 0.421 4 V N 3.254 123.210 119.914 0.069 0.000 2.769 4 V HA 0.995 5.115 4.120 -0.000 0.000 0.312 4 V C 0.494 176.666 176.094 0.129 0.000 1.058 4 V CA -0.677 61.679 62.300 0.093 0.000 0.952 4 V CB 1.387 33.264 31.823 0.090 0.000 1.019 4 V HN 1.936 nan 8.190 nan 0.000 0.445 5 A N 2.425 125.348 122.820 0.171 0.000 2.398 5 A HA 0.970 5.290 4.320 -0.000 0.000 0.301 5 A C -0.774 176.950 177.584 0.233 0.000 1.041 5 A CA -0.308 51.844 52.037 0.192 0.000 0.711 5 A CB 1.526 20.647 19.000 0.201 0.000 1.240 5 A HN 1.962 nan 8.150 nan 0.000 0.420 6 L N 0.798 122.151 121.223 0.216 0.000 2.386 6 L HA 0.973 5.313 4.340 -0.000 0.000 0.271 6 L C 0.112 177.114 176.870 0.219 0.000 0.993 6 L CA -0.630 54.356 54.840 0.245 0.000 0.819 6 L CB 1.104 43.302 42.059 0.231 0.000 1.294 6 L HN 0.785 nan 8.230 nan 0.000 0.414 7 T N 1.905 116.575 114.554 0.193 0.000 2.902 7 T HA 0.866 5.216 4.350 -0.000 0.000 0.283 7 T C -0.724 174.085 174.700 0.181 0.000 1.009 7 T CA 0.300 62.446 62.100 0.077 0.000 1.051 7 T CB 1.032 69.937 68.868 0.062 0.000 0.999 7 T HN 1.270 nan 8.240 nan 0.000 0.474 8 Y N -1.371 118.972 120.300 0.072 0.000 2.853 8 Y HA 0.638 5.188 4.550 -0.000 0.000 0.326 8 Y C 1.185 177.122 175.900 0.062 0.000 1.384 8 Y CA -0.859 57.276 58.100 0.060 0.000 1.077 8 Y CB -0.214 38.276 38.460 0.049 0.000 1.395 8 Y HN 0.468 nan 8.280 nan 0.000 0.451 9 K N 0.969 121.589 120.400 0.366 0.000 2.001 9 K HA -0.082 4.238 4.320 -0.000 0.000 0.223 9 K C 1.794 178.524 176.600 0.218 0.000 1.055 9 K CA 2.735 59.162 56.287 0.233 0.000 0.965 9 K CB -1.899 30.715 32.500 0.190 0.000 0.730 9 K HN 1.121 nan 8.250 nan 0.000 0.449 10 G N -0.461 108.554 108.800 0.357 0.000 2.736 10 G HA2 0.256 4.216 3.960 -0.000 0.000 0.214 10 G HA3 0.256 4.216 3.960 -0.000 0.000 0.214 10 G C 1.381 176.304 174.900 0.038 0.000 1.327 10 G CA 1.826 47.058 45.100 0.220 0.000 0.818 10 G HN 1.070 nan 8.290 nan 0.000 0.611 11 G N -1.659 106.942 108.800 -0.331 0.000 3.420 11 G HA2 0.566 4.526 3.960 -0.000 0.000 0.183 11 G HA3 0.566 4.526 3.960 -0.000 0.000 0.183 11 G C -0.786 173.559 174.900 -0.926 0.000 1.315 11 G CA 0.740 45.627 45.100 -0.354 0.000 0.958 11 G HN 1.319 nan 8.290 nan 0.000 0.745 12 V N -1.276 118.265 119.914 -0.623 0.000 3.202 12 V HA 0.897 5.017 4.120 -0.000 0.000 0.306 12 V C -0.826 175.263 176.094 -0.007 0.000 1.283 12 V CA -0.634 61.435 62.300 -0.385 0.000 1.065 12 V CB 1.380 33.125 31.823 -0.130 0.000 1.079 12 V HN 1.520 nan 8.190 nan 0.000 0.448 13 L N -0.400 120.908 121.223 0.143 0.000 2.600 13 L HA 0.878 5.218 4.340 -0.000 0.000 0.257 13 L C -2.123 174.838 176.870 0.152 0.000 1.048 13 L CA -0.913 54.035 54.840 0.179 0.000 0.869 13 L CB 2.341 44.553 42.059 0.256 0.000 1.482 13 L HN 0.711 nan 8.230 nan 0.000 0.408 14 L N 1.507 122.806 121.223 0.128 0.000 2.401 14 L HA 0.946 5.286 4.340 -0.000 0.000 0.266 14 L C -0.709 176.216 176.870 0.091 0.000 0.991 14 L CA -0.660 54.249 54.840 0.115 0.000 0.818 14 L CB 2.075 44.203 42.059 0.115 0.000 1.321 14 L HN 0.939 nan 8.230 nan 0.000 0.413 15 A N 1.690 124.560 122.820 0.084 0.000 2.427 15 A HA 0.892 5.212 4.320 -0.000 0.000 0.298 15 A C -0.653 176.964 177.584 0.055 0.000 1.036 15 A CA -0.266 51.809 52.037 0.063 0.000 0.701 15 A CB 1.910 20.950 19.000 0.066 0.000 1.250 15 A HN 0.765 nan 8.150 nan 0.000 0.412 16 G N -0.012 108.811 108.800 0.038 0.000 2.659 16 G HA2 0.695 4.655 3.960 -0.000 0.000 0.296 16 G HA3 0.695 4.655 3.960 -0.000 0.000 0.296 16 G C -0.406 174.501 174.900 0.011 0.000 1.369 16 G CA 0.355 45.472 45.100 0.029 0.000 0.937 16 G HN 1.063 nan 8.290 nan 0.000 0.485 17 D N -1.513 118.887 120.400 -0.001 0.000 2.312 17 D HA 0.590 5.230 4.640 -0.000 0.000 0.244 17 D C 1.137 177.429 176.300 -0.015 0.000 1.328 17 D CA 0.941 54.928 54.000 -0.021 0.000 0.965 17 D CB 0.249 41.029 40.800 -0.032 0.000 1.140 17 D HN 1.357 nan 8.370 nan 0.000 0.523 18 R N -1.631 118.854 120.500 -0.025 0.000 2.569 18 R HA 0.611 4.951 4.340 -0.000 0.000 0.422 18 R C 1.015 177.304 176.300 -0.018 0.000 0.980 18 R CA 0.886 56.976 56.100 -0.017 0.000 1.164 18 R CB -0.822 29.468 30.300 -0.018 0.000 1.520 18 R HN 1.134 nan 8.270 nan 0.000 0.567 19 R N 0.786 121.272 120.500 -0.024 0.000 2.207 19 R HA 0.854 5.194 4.340 -0.000 0.000 0.334 19 R C 0.150 176.443 176.300 -0.011 0.000 1.013 19 R CA -0.039 56.047 56.100 -0.023 0.000 0.858 19 R CB 0.541 30.819 30.300 -0.037 0.000 1.094 19 R HN 1.054 nan 8.270 nan 0.000 0.457 20 A N 1.783 124.601 122.820 -0.004 0.000 2.260 20 A HA 0.626 4.946 4.320 -0.000 0.000 0.314 20 A C 0.150 177.733 177.584 -0.001 0.000 1.257 20 A CA -0.276 51.763 52.037 0.003 0.000 0.871 20 A CB 0.977 19.983 19.000 0.011 0.000 1.166 20 A HN 0.852 nan 8.150 nan 0.000 0.522 21 T N 1.812 116.366 114.554 -0.001 0.000 2.864 21 T HA 0.571 4.921 4.350 -0.000 0.000 0.299 21 T C -0.286 174.414 174.700 -0.000 0.000 1.011 21 T CA 0.247 62.346 62.100 -0.003 0.000 0.975 21 T CB 0.697 69.561 68.868 -0.007 0.000 0.962 21 T HN 1.143 nan 8.240 nan 0.000 0.448 22 Q N 2.826 122.626 119.800 0.000 0.000 2.456 22 Q HA 0.663 5.003 4.340 -0.000 0.000 0.234 22 Q C 1.038 177.038 176.000 -0.000 0.000 1.061 22 Q CA -0.054 55.749 55.803 0.001 0.000 0.896 22 Q CB 0.221 28.961 28.738 0.003 0.000 1.233 22 Q HN 1.889 nan 8.270 nan 0.000 0.506 23 G N 0.548 109.348 108.800 -0.001 0.000 2.826 23 G HA2 0.001 3.961 3.960 -0.000 0.000 0.233 23 G HA3 0.001 3.961 3.960 -0.000 0.000 0.233 23 G C 0.757 175.656 174.900 -0.003 0.000 1.296 23 G CA 0.780 45.880 45.100 -0.001 0.000 1.001 23 G HN 1.779 nan 8.290 nan 0.000 0.576 24 N N -1.054 117.644 118.700 -0.004 0.000 2.210 24 N HA 0.764 5.504 4.740 -0.000 0.000 0.203 24 N C 1.361 176.867 175.510 -0.007 0.000 1.175 24 N CA 1.376 54.423 53.050 -0.005 0.000 0.894 24 N CB 0.190 38.674 38.487 -0.005 0.000 1.041 24 N HN 2.197 nan 8.380 nan 0.000 0.506 25 L N 1.165 122.385 121.223 -0.005 0.000 2.380 25 L HA 0.724 5.064 4.340 -0.000 0.000 0.273 25 L C 0.587 177.454 176.870 -0.007 0.000 1.138 25 L CA -0.736 54.101 54.840 -0.006 0.000 0.832 25 L CB -0.460 41.597 42.059 -0.004 0.000 1.124 25 L HN 0.428 nan 8.230 nan 0.000 0.454 26 I N 3.432 123.997 120.570 -0.009 0.000 2.371 26 I HA 0.411 4.581 4.170 -0.000 0.000 0.290 26 I C 1.312 177.425 176.117 -0.006 0.000 1.028 26 I CA 0.277 61.572 61.300 -0.010 0.000 1.345 26 I CB 1.332 39.323 38.000 -0.015 0.000 1.407 26 I HN 0.858 nan 8.210 nan 0.000 0.501 27 A N 4.322 127.139 122.820 -0.004 0.000 2.014 27 A HA 0.241 4.561 4.320 -0.000 0.000 0.210 27 A C 0.903 178.488 177.584 0.001 0.000 1.188 27 A CA 0.385 52.422 52.037 -0.000 0.000 0.731 27 A CB 0.386 19.387 19.000 0.003 0.000 0.858 27 A HN 0.629 nan 8.150 nan 0.000 0.464 28 S N -3.827 111.872 115.700 -0.002 0.000 2.565 28 S HA 0.550 5.020 4.470 -0.000 0.000 0.274 28 S C -0.209 174.386 174.600 -0.007 0.000 1.144 28 S CA 0.354 58.553 58.200 -0.001 0.000 0.849 28 S CB 1.421 64.625 63.200 0.007 0.000 1.103 28 S HN 0.932 nan 8.310 nan 0.000 0.455 29 R N 1.026 121.520 120.500 -0.010 0.000 2.600 29 R HA 0.364 4.704 4.340 -0.000 0.000 0.392 29 R C 0.100 176.390 176.300 -0.017 0.000 1.032 29 R CA 0.656 56.743 56.100 -0.021 0.000 1.139 29 R CB -0.399 29.882 30.300 -0.031 0.000 1.400 29 R HN 0.773 nan 8.270 nan 0.000 0.566 30 D N -0.840 119.557 120.400 -0.006 0.000 2.620 30 D HA 0.116 4.756 4.640 -0.000 0.000 0.260 30 D C -0.755 175.546 176.300 0.002 0.000 1.367 30 D CA -0.070 53.929 54.000 -0.001 0.000 0.805 30 D CB 0.074 40.877 40.800 0.005 0.000 1.096 30 D HN 0.035 nan 8.370 nan 0.000 0.488 31 V N 1.438 121.355 119.914 0.005 0.000 2.508 31 V HA 0.417 4.537 4.120 -0.000 0.000 0.281 31 V C 0.819 176.914 176.094 0.001 0.000 1.041 31 V CA 0.081 62.391 62.300 0.016 0.000 1.016 31 V CB 0.479 32.320 31.823 0.030 0.000 0.984 31 V HN 0.412 nan 8.190 nan 0.000 0.478 32 E N 3.644 123.831 120.200 -0.022 0.000 2.259 32 E HA 0.530 4.880 4.350 -0.000 0.000 0.281 32 E C 0.715 177.276 176.600 -0.064 0.000 1.037 32 E CA -0.020 56.312 56.400 -0.115 0.000 0.854 32 E CB 0.965 30.493 29.700 -0.287 0.000 1.051 32 E HN 0.907 nan 8.360 nan 0.000 0.409 33 K N 0.923 121.305 120.400 -0.031 0.000 2.354 33 K HA 0.453 4.773 4.320 -0.000 0.000 0.194 33 K C 0.812 177.485 176.600 0.122 0.000 1.038 33 K CA 0.958 57.296 56.287 0.085 0.000 1.052 33 K CB -0.329 32.210 32.500 0.065 0.000 0.861 33 K HN 1.219 nan 8.250 nan 0.000 0.535 34 V N -1.206 118.697 119.914 -0.017 0.000 2.459 34 V HA 0.832 4.952 4.120 -0.000 0.000 0.295 34 V C -1.067 174.975 176.094 -0.087 0.000 1.029 34 V CA -1.441 60.888 62.300 0.049 0.000 0.874 34 V CB 0.483 32.328 31.823 0.037 0.000 0.985 34 V HN 0.266 nan 8.190 nan 0.000 0.438 35 Y N 1.868 122.210 120.300 0.070 0.000 2.536 35 Y HA 0.694 5.244 4.550 -0.000 0.000 0.347 35 Y C 0.049 176.000 175.900 0.085 0.000 1.000 35 Y CA -1.163 56.978 58.100 0.070 0.000 1.051 35 Y CB 2.448 40.951 38.460 0.072 0.000 1.259 35 Y HN 0.561 nan 8.280 nan 0.000 0.468 36 V N 2.120 122.170 119.914 0.227 0.000 2.389 36 V HA 0.090 4.210 4.120 -0.000 0.000 0.264 36 V C 0.816 177.009 176.094 0.165 0.000 1.049 36 V CA 0.121 62.515 62.300 0.158 0.000 0.932 36 V CB 0.480 32.357 31.823 0.090 0.000 1.011 36 V HN 1.095 nan 8.190 nan 0.000 0.475 37 T N 0.983 115.643 114.554 0.176 0.000 2.812 37 T HA -0.029 4.321 4.350 -0.000 0.000 0.264 37 T C 0.475 175.195 174.700 0.033 0.000 1.042 37 T CA 1.214 63.387 62.100 0.122 0.000 1.140 37 T CB -0.017 68.971 68.868 0.198 0.000 0.870 37 T HN 0.792 nan 8.240 nan 0.000 0.445 38 D N -1.129 119.313 120.400 0.070 0.000 2.768 38 D HA 0.397 5.037 4.640 -0.000 0.000 0.327 38 D C 1.197 177.547 176.300 0.083 0.000 1.302 38 D CA 0.119 54.155 54.000 0.061 0.000 0.897 38 D CB 0.692 41.523 40.800 0.052 0.000 1.420 38 D HN 0.146 nan 8.370 nan 0.000 0.494 39 E N -0.454 119.806 120.200 0.101 0.000 2.108 39 E HA -0.218 4.132 4.350 -0.000 0.000 0.203 39 E C 0.776 177.301 176.600 -0.125 0.000 1.022 39 E CA 2.033 58.462 56.400 0.049 0.000 0.823 39 E CB -1.026 28.832 29.700 0.264 0.000 0.744 39 E HN 0.519 nan 8.360 nan 0.000 0.456 40 Y N -0.100 120.252 120.300 0.087 0.000 2.699 40 Y HA 0.458 5.008 4.550 -0.000 0.000 0.282 40 Y C 0.327 176.312 175.900 0.140 0.000 1.058 40 Y CA 0.151 58.317 58.100 0.110 0.000 1.194 40 Y CB 0.645 39.186 38.460 0.135 0.000 1.193 40 Y HN 0.381 nan 8.280 nan 0.000 0.562 41 S N -0.572 115.260 115.700 0.220 0.000 2.611 41 S HA 0.933 5.403 4.470 -0.000 0.000 0.270 41 S C -1.074 173.659 174.600 0.222 0.000 1.131 41 S CA -0.399 57.957 58.200 0.259 0.000 0.826 41 S CB 1.494 64.938 63.200 0.406 0.000 1.095 41 S HN 0.435 nan 8.310 nan 0.000 0.461 42 A N 0.309 123.281 122.820 0.252 0.000 2.586 42 A HA 1.054 5.374 4.320 -0.000 0.000 0.290 42 A C -0.854 176.882 177.584 0.254 0.000 1.086 42 A CA -0.474 51.703 52.037 0.234 0.000 0.665 42 A CB 0.641 19.744 19.000 0.170 0.000 1.279 42 A HN 2.495 nan 8.150 nan 0.000 0.423 43 A N -0.795 122.168 122.820 0.237 0.000 2.612 43 A HA 0.865 5.185 4.320 -0.000 0.000 0.293 43 A C -0.237 177.459 177.584 0.188 0.000 1.075 43 A CA 0.005 52.160 52.037 0.198 0.000 0.680 43 A CB 1.204 20.293 19.000 0.149 0.000 1.279 43 A HN 2.343 nan 8.150 nan 0.000 0.411 44 G N -0.039 108.853 108.800 0.152 0.000 2.452 44 G HA2 0.693 4.653 3.960 -0.000 0.000 0.324 44 G HA3 0.693 4.653 3.960 -0.000 0.000 0.324 44 G C -0.928 174.034 174.900 0.104 0.000 1.214 44 G CA -0.487 44.700 45.100 0.146 0.000 0.947 44 G HN 1.179 nan 8.290 nan 0.000 0.478 45 I N -0.187 120.442 120.570 0.098 0.000 2.465 45 I HA 0.791 4.961 4.170 -0.000 0.000 0.291 45 I C 0.105 176.254 176.117 0.053 0.000 1.014 45 I CA -2.322 59.007 61.300 0.048 0.000 1.093 45 I CB 1.671 39.679 38.000 0.013 0.000 1.267 45 I HN 0.578 nan 8.210 nan 0.000 0.431 46 A N 3.744 126.589 122.820 0.041 0.000 2.318 46 A HA 1.037 5.357 4.320 -0.000 0.000 0.317 46 A C 0.218 177.817 177.584 0.025 0.000 1.159 46 A CA 0.217 52.276 52.037 0.037 0.000 0.799 46 A CB 0.660 19.682 19.000 0.037 0.000 1.194 46 A HN 1.722 nan 8.150 nan 0.000 0.479 47 G N 0.030 108.843 108.800 0.022 0.000 2.332 47 G HA2 0.349 4.309 3.960 -0.000 0.000 0.265 47 G HA3 0.349 4.309 3.960 -0.000 0.000 0.265 47 G C -0.401 174.507 174.900 0.014 0.000 1.329 47 G CA -0.138 44.971 45.100 0.015 0.000 0.949 47 G HN 0.986 nan 8.290 nan 0.000 0.476 48 T N 1.954 116.514 114.554 0.009 0.000 2.792 48 T HA 0.403 4.753 4.350 -0.000 0.000 0.286 48 T C 1.805 176.512 174.700 0.012 0.000 0.970 48 T CA 1.061 63.166 62.100 0.009 0.000 1.187 48 T CB 1.039 69.910 68.868 0.005 0.000 0.915 48 T HN 1.497 nan 8.240 nan 0.000 0.529 49 A N 4.799 127.629 122.820 0.018 0.000 1.873 49 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 49 A C 2.529 180.124 177.584 0.019 0.000 1.193 49 A CA 2.079 54.132 52.037 0.026 0.000 0.629 49 A CB -1.446 17.573 19.000 0.031 0.000 0.826 49 A HN 0.914 nan 8.150 nan 0.000 0.447 50 G N 0.398 109.206 108.800 0.014 0.000 2.672 50 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 50 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 50 G C 1.358 176.258 174.900 0.000 0.000 1.238 50 G CA 1.461 46.566 45.100 0.009 0.000 0.791 50 G HN 0.396 nan 8.290 nan 0.000 0.606 51 I N 2.014 122.583 120.570 -0.002 0.000 2.264 51 I HA -0.144 4.026 4.170 -0.000 0.000 0.248 51 I C 3.206 179.312 176.117 -0.019 0.000 1.111 51 I CA 1.146 62.440 61.300 -0.010 0.000 1.382 51 I CB -1.597 36.398 38.000 -0.009 0.000 1.060 51 I HN 0.280 nan 8.210 nan 0.000 0.418 52 A N 1.073 123.885 122.820 -0.014 0.000 1.969 52 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 52 A C 2.217 179.771 177.584 -0.049 0.000 1.169 52 A CA 0.925 52.948 52.037 -0.024 0.000 0.635 52 A CB -0.362 18.639 19.000 0.002 0.000 0.810 52 A HN 0.210 nan 8.150 nan 0.000 0.445 53 I N 0.051 120.596 120.570 -0.042 0.000 2.054 53 I HA -0.192 3.978 4.170 -0.000 0.000 0.231 53 I C 3.010 179.061 176.117 -0.110 0.000 1.052 53 I CA 1.783 63.027 61.300 -0.093 0.000 1.320 53 I CB -1.876 36.102 38.000 -0.037 0.000 1.063 53 I HN 0.536 nan 8.210 nan 0.000 0.393 54 E N 0.938 121.104 120.200 -0.055 0.000 2.164 54 E HA -0.306 4.044 4.350 -0.000 0.000 0.206 54 E C 2.178 178.759 176.600 -0.031 0.000 1.032 54 E CA 2.173 58.553 56.400 -0.033 0.000 0.832 54 E CB -1.425 28.270 29.700 -0.008 0.000 0.742 54 E HN 0.472 nan 8.360 nan 0.000 0.460 55 L N -0.165 121.035 121.223 -0.039 0.000 2.127 55 L HA -0.039 4.301 4.340 -0.000 0.000 0.211 55 L C 2.657 179.512 176.870 -0.025 0.000 1.089 55 L CA 2.117 56.937 54.840 -0.032 0.000 0.757 55 L CB -0.200 41.824 42.059 -0.059 0.000 0.899 55 L HN 0.289 nan 8.230 nan 0.000 0.434 56 V N -0.288 119.580 119.914 -0.077 0.000 2.649 56 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 56 V C 2.769 178.845 176.094 -0.030 0.000 1.054 56 V CA 1.585 63.852 62.300 -0.056 0.000 1.073 56 V CB -0.402 31.305 31.823 -0.193 0.000 0.699 56 V HN 0.634 nan 8.190 nan 0.000 0.463 57 R N -0.342 120.094 120.500 -0.106 0.000 2.096 57 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 57 R C 2.227 178.529 176.300 0.002 0.000 1.127 57 R CA 2.173 58.228 56.100 -0.075 0.000 0.968 57 R CB -0.375 29.876 30.300 -0.082 0.000 0.861 57 R HN 0.537 nan 8.270 nan 0.000 0.440 58 L N 0.295 121.550 121.223 0.053 0.000 2.056 58 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 58 L C 2.123 179.086 176.870 0.155 0.000 1.078 58 L CA 1.413 56.325 54.840 0.120 0.000 0.749 58 L CB -0.548 41.595 42.059 0.141 0.000 0.901 58 L HN 0.155 nan 8.230 nan 0.000 0.433 59 F N 0.461 120.408 119.950 -0.006 0.000 2.171 59 F HA -0.164 4.363 4.527 -0.000 0.000 0.300 59 F C 2.219 178.024 175.800 0.007 0.000 1.090 59 F CA 1.110 59.105 58.000 -0.007 0.000 1.293 59 F CB -0.765 38.209 39.000 -0.043 0.000 1.013 59 F HN 0.170 nan 8.300 nan 0.000 0.486 60 A N 0.063 122.842 122.820 -0.068 0.000 1.845 60 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 60 A C 2.364 179.849 177.584 -0.164 0.000 1.195 60 A CA 2.318 54.258 52.037 -0.162 0.000 0.616 60 A CB -1.439 17.532 19.000 -0.049 0.000 0.832 60 A HN 0.224 nan 8.150 nan 0.000 0.443 61 V N 0.317 120.166 119.914 -0.109 0.000 2.282 61 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 61 V C 2.613 178.659 176.094 -0.079 0.000 1.057 61 V CA 2.310 64.518 62.300 -0.153 0.000 1.032 61 V CB -0.862 30.790 31.823 -0.284 0.000 0.645 61 V HN 0.584 nan 8.190 nan 0.000 0.447 62 E N -0.007 120.198 120.200 0.009 0.000 2.086 62 E HA -0.237 4.113 4.350 -0.000 0.000 0.200 62 E C 2.186 178.803 176.600 0.029 0.000 1.012 62 E CA 1.744 58.206 56.400 0.103 0.000 0.812 62 E CB -0.233 29.535 29.700 0.114 0.000 0.743 62 E HN 0.572 nan 8.360 nan 0.000 0.453 63 L N 0.209 121.330 121.223 -0.170 0.000 1.994 63 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 63 L C 2.708 179.576 176.870 -0.003 0.000 1.071 63 L CA 1.357 56.097 54.840 -0.166 0.000 0.745 63 L CB -0.514 41.325 42.059 -0.367 0.000 0.892 63 L HN 0.148 nan 8.230 nan 0.000 0.431 64 E N -0.652 119.532 120.200 -0.026 0.000 2.058 64 E HA -0.304 4.046 4.350 -0.000 0.000 0.194 64 E C 2.269 178.899 176.600 0.050 0.000 0.997 64 E CA 1.303 57.706 56.400 0.006 0.000 0.801 64 E CB -0.087 29.593 29.700 -0.033 0.000 0.746 64 E HN 0.438 nan 8.360 nan 0.000 0.450 65 H N -0.527 118.525 119.070 -0.030 0.000 2.352 65 H HA -0.208 4.348 4.556 -0.000 0.000 0.299 65 H C 1.909 177.280 175.328 0.073 0.000 1.097 65 H CA 1.880 57.924 56.048 -0.005 0.000 1.311 65 H CB -0.354 29.408 29.762 -0.000 0.000 1.377 65 H HN 0.335 nan 8.280 nan 0.000 0.504 66 Y N 1.439 121.816 120.300 0.127 0.000 2.403 66 Y HA -0.155 4.395 4.550 -0.000 0.000 0.291 66 Y C 2.640 178.533 175.900 -0.012 0.000 1.143 66 Y CA 1.801 59.947 58.100 0.076 0.000 1.257 66 Y CB -0.010 38.496 38.460 0.077 0.000 0.984 66 Y HN 0.357 nan 8.280 nan 0.000 0.550 67 E N 0.135 120.420 120.200 0.140 0.000 2.021 67 E HA -0.152 4.198 4.350 -0.000 0.000 0.189 67 E C 1.944 178.490 176.600 -0.089 0.000 0.980 67 E CA 0.796 57.224 56.400 0.047 0.000 0.803 67 E CB -0.028 29.715 29.700 0.070 0.000 0.766 67 E HN 0.375 nan 8.360 nan 0.000 0.449 68 K N 0.325 120.657 120.400 -0.113 0.000 2.286 68 K HA -0.160 4.160 4.320 -0.000 0.000 0.203 68 K C 1.926 178.396 176.600 -0.218 0.000 1.045 68 K CA 0.753 56.946 56.287 -0.156 0.000 0.935 68 K CB 0.061 32.456 32.500 -0.175 0.000 0.737 68 K HN 0.283 nan 8.250 nan 0.000 0.460 69 I N 0.761 121.154 120.570 -0.295 0.000 2.499 69 I HA -0.101 4.069 4.170 -0.000 0.000 0.243 69 I C 2.017 177.970 176.117 -0.272 0.000 1.085 69 I CA 0.982 62.103 61.300 -0.298 0.000 1.422 69 I CB -0.694 37.101 38.000 -0.342 0.000 1.165 69 I HN 0.057 nan 8.210 nan 0.000 0.440 70 E N 0.632 120.596 120.200 -0.394 0.000 2.347 70 E HA -0.006 4.344 4.350 -0.000 0.000 0.196 70 E C 1.806 178.293 176.600 -0.188 0.000 1.008 70 E CA 0.924 57.105 56.400 -0.365 0.000 0.852 70 E CB 0.013 29.306 29.700 -0.678 0.000 0.783 70 E HN 0.588 nan 8.360 nan 0.000 0.505 71 G N 0.466 109.178 108.800 -0.146 0.000 2.454 71 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.225 71 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.225 71 G C 0.623 175.503 174.900 -0.035 0.000 1.138 71 G CA 0.511 45.564 45.100 -0.077 0.000 0.667 71 G HN 0.370 nan 8.290 nan 0.000 0.512 72 V N -0.948 118.956 119.914 -0.017 0.000 3.193 72 V HA 0.961 5.081 4.120 -0.000 0.000 0.320 72 V C -2.217 173.949 176.094 0.119 0.000 1.112 72 V CA -1.596 60.729 62.300 0.041 0.000 1.026 72 V CB 2.059 33.913 31.823 0.050 0.000 1.128 72 V HN 0.355 nan 8.190 nan 0.000 0.452 73 P HA 0.459 nan 4.420 nan 0.000 0.284 73 P C -0.759 176.653 177.300 0.187 0.000 1.287 73 P CA -0.800 62.407 63.100 0.179 0.000 0.824 73 P CB 1.485 33.248 31.700 0.105 0.000 1.180 74 L N 0.184 121.446 121.223 0.066 0.000 2.436 74 L HA 0.203 4.543 4.340 -0.000 0.000 0.265 74 L C 1.236 178.103 176.870 -0.004 0.000 1.168 74 L CA -0.166 54.613 54.840 -0.103 0.000 0.815 74 L CB 0.240 42.095 42.059 -0.341 0.000 1.109 74 L HN 0.396 nan 8.230 nan 0.000 0.462 75 T N 0.981 115.532 114.554 -0.005 0.000 2.724 75 T HA -0.095 4.255 4.350 -0.000 0.000 0.324 75 T C 0.750 175.510 174.700 0.099 0.000 1.071 75 T CA -0.045 62.085 62.100 0.050 0.000 1.061 75 T CB 0.396 69.284 68.868 0.032 0.000 0.990 75 T HN 0.445 nan 8.240 nan 0.000 0.543 76 F N 1.097 121.048 119.950 0.002 0.000 2.128 76 F HA -0.015 4.512 4.527 -0.000 0.000 0.295 76 F C 1.892 177.716 175.800 0.039 0.000 1.100 76 F CA 1.388 59.408 58.000 0.035 0.000 1.260 76 F CB -0.636 38.380 39.000 0.026 0.000 1.009 76 F HN 0.557 nan 8.300 nan 0.000 0.476 77 D N -0.031 120.371 120.400 0.002 0.000 2.315 77 D HA -0.108 4.532 4.640 -0.000 0.000 0.211 77 D C 2.300 178.528 176.300 -0.121 0.000 0.977 77 D CA 1.310 55.253 54.000 -0.095 0.000 0.894 77 D CB -0.541 40.255 40.800 -0.006 0.000 0.910 77 D HN 0.482 nan 8.370 nan 0.000 0.490 78 G N 0.387 109.128 108.800 -0.099 0.000 2.471 78 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.211 78 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.211 78 G C 1.429 176.277 174.900 -0.087 0.000 1.194 78 G CA 0.129 45.168 45.100 -0.101 0.000 0.816 78 G HN 0.173 nan 8.290 nan 0.000 0.545 79 K N 0.969 121.323 120.400 -0.077 0.000 2.089 79 K HA -0.113 4.207 4.320 -0.000 0.000 0.210 79 K C 2.815 179.485 176.600 0.116 0.000 1.048 79 K CA 1.336 57.670 56.287 0.079 0.000 0.926 79 K CB -0.296 32.267 32.500 0.104 0.000 0.714 79 K HN 0.268 nan 8.250 nan 0.000 0.448 80 A N 1.965 124.679 122.820 -0.176 0.000 1.845 80 A HA -0.240 4.080 4.320 -0.000 0.000 0.215 80 A C 2.100 179.673 177.584 -0.017 0.000 1.195 80 A CA 1.767 53.715 52.037 -0.149 0.000 0.616 80 A CB -0.758 18.047 19.000 -0.326 0.000 0.832 80 A HN 0.302 nan 8.150 nan 0.000 0.443 81 N N -0.687 117.984 118.700 -0.050 0.000 2.205 81 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 81 N C 1.924 177.437 175.510 0.005 0.000 1.015 81 N CA 0.947 53.983 53.050 -0.023 0.000 0.862 81 N CB -0.243 38.219 38.487 -0.043 0.000 0.986 81 N HN 0.310 nan 8.380 nan 0.000 0.429 82 R N 0.919 121.441 120.500 0.037 0.000 2.055 82 R HA -0.009 4.331 4.340 -0.000 0.000 0.228 82 R C 2.227 178.546 176.300 0.031 0.000 1.143 82 R CA 0.190 56.342 56.100 0.087 0.000 0.945 82 R CB -1.205 29.214 30.300 0.198 0.000 0.841 82 R HN 0.298 nan 8.270 nan 0.000 0.429 83 L N 0.839 122.006 121.223 -0.094 0.000 2.051 83 L HA -0.244 4.096 4.340 -0.000 0.000 0.214 83 L C 2.220 178.866 176.870 -0.373 0.000 1.076 83 L CA 2.011 56.508 54.840 -0.572 0.000 0.758 83 L CB -0.575 40.803 42.059 -1.134 0.000 0.890 83 L HN 0.179 nan 8.230 nan 0.000 0.433 84 A N -1.410 121.342 122.820 -0.114 0.000 1.902 84 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 84 A C 2.475 180.054 177.584 -0.007 0.000 1.181 84 A CA 1.992 54.068 52.037 0.066 0.000 0.623 84 A CB -0.733 18.386 19.000 0.197 0.000 0.818 84 A HN 0.507 nan 8.150 nan 0.000 0.443 85 S N -0.988 114.701 115.700 -0.018 0.000 2.368 85 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 85 S C 2.088 176.670 174.600 -0.029 0.000 1.030 85 S CA 1.666 59.857 58.200 -0.014 0.000 0.999 85 S CB -0.411 62.788 63.200 -0.002 0.000 0.844 85 S HN 0.550 nan 8.310 nan 0.000 0.459 86 M N 0.301 119.871 119.600 -0.051 0.000 2.213 86 M HA -0.080 4.400 4.480 -0.000 0.000 0.263 86 M C 2.027 178.281 176.300 -0.076 0.000 1.062 86 M CA 1.117 56.384 55.300 -0.056 0.000 1.105 86 M CB -0.343 32.221 32.600 -0.060 0.000 1.385 86 M HN 0.233 nan 8.290 nan 0.000 0.417 87 V N -0.173 119.675 119.914 -0.109 0.000 2.323 87 V HA -0.229 3.891 4.120 -0.000 0.000 0.244 87 V C 2.292 178.368 176.094 -0.030 0.000 1.041 87 V CA 1.743 63.992 62.300 -0.086 0.000 1.025 87 V CB -0.657 31.104 31.823 -0.104 0.000 0.656 87 V HN 0.456 nan 8.190 nan 0.000 0.451 88 R N 0.439 120.931 120.500 -0.014 0.000 2.170 88 R HA -0.162 4.178 4.340 -0.000 0.000 0.242 88 R C 2.107 178.401 176.300 -0.010 0.000 1.145 88 R CA 1.730 57.829 56.100 -0.002 0.000 0.984 88 R CB -0.602 29.698 30.300 -0.000 0.000 0.869 88 R HN 0.545 nan 8.270 nan 0.000 0.455 89 G N -0.487 108.302 108.800 -0.019 0.000 2.511 89 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 89 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 89 G C 1.160 176.049 174.900 -0.018 0.000 1.133 89 G CA 0.510 45.599 45.100 -0.019 0.000 0.792 89 G HN 0.401 nan 8.290 nan 0.000 0.539 90 N N 0.237 118.925 118.700 -0.020 0.000 2.398 90 N HA 0.050 4.790 4.740 -0.000 0.000 0.188 90 N C 1.946 177.451 175.510 -0.008 0.000 1.122 90 N CA -0.200 52.840 53.050 -0.016 0.000 0.866 90 N CB -0.138 38.335 38.487 -0.022 0.000 0.970 90 N HN 0.102 nan 8.380 nan 0.000 0.462 91 L N 0.127 121.347 121.223 -0.004 0.000 2.151 91 L HA -0.139 4.200 4.340 -0.000 0.000 0.215 91 L C 1.701 178.571 176.870 -0.000 0.000 1.084 91 L CA 2.162 57.003 54.840 0.002 0.000 0.764 91 L CB -1.514 40.548 42.059 0.005 0.000 0.891 91 L HN 0.345 nan 8.230 nan 0.000 0.435 92 G N -0.672 108.126 108.800 -0.004 0.000 2.453 92 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.215 92 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.215 92 G C 1.607 176.505 174.900 -0.004 0.000 1.201 92 G CA 1.018 46.116 45.100 -0.005 0.000 0.784 92 G HN 0.598 nan 8.290 nan 0.000 0.545 93 A N 0.734 123.551 122.820 -0.005 0.000 2.121 93 A HA 0.417 4.737 4.320 -0.000 0.000 0.218 93 A C 2.674 180.258 177.584 -0.001 0.000 1.154 93 A CA 1.849 53.884 52.037 -0.004 0.000 0.679 93 A CB -0.467 18.530 19.000 -0.005 0.000 0.795 93 A HN 0.695 nan 8.150 nan 0.000 0.458 94 A N -0.070 122.751 122.820 0.000 0.000 1.841 94 A HA -0.079 4.241 4.320 -0.000 0.000 0.214 94 A C 2.022 179.609 177.584 0.005 0.000 1.195 94 A CA 1.590 53.629 52.037 0.004 0.000 0.611 94 A CB -0.528 18.477 19.000 0.007 0.000 0.835 94 A HN 0.474 nan 8.150 nan 0.000 0.443 95 M N -0.364 119.239 119.600 0.004 0.000 2.748 95 M HA -0.062 4.418 4.480 -0.000 0.000 0.241 95 M C 0.899 177.200 176.300 0.002 0.000 1.080 95 M CA 0.762 56.064 55.300 0.004 0.000 1.068 95 M CB -0.057 32.545 32.600 0.003 0.000 1.536 95 M HN 0.446 nan 8.290 nan 0.000 0.540 96 Q N -1.009 118.791 119.800 0.002 0.000 2.141 96 Q HA 0.223 4.563 4.340 -0.000 0.000 0.248 96 Q C 1.060 177.061 176.000 0.001 0.000 0.834 96 Q CA 0.189 55.992 55.803 0.001 0.000 1.096 96 Q CB 1.110 29.847 28.738 -0.001 0.000 1.189 96 Q HN 0.653 nan 8.270 nan 0.000 0.471 97 G N 0.936 109.738 108.800 0.002 0.000 2.417 97 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.233 97 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.233 97 G C 0.503 175.405 174.900 0.003 0.000 1.103 97 G CA -0.057 45.045 45.100 0.003 0.000 0.647 97 G HN 0.379 nan 8.290 nan 0.000 0.512 98 L N 2.141 123.366 121.223 0.002 0.000 2.803 98 L HA 0.536 4.876 4.340 -0.000 0.000 0.241 98 L C 1.377 178.248 176.870 0.001 0.000 1.404 98 L CA 0.170 55.011 54.840 0.002 0.000 1.211 98 L CB -0.676 41.383 42.059 0.000 0.000 1.585 98 L HN 0.556 nan 8.230 nan 0.000 0.430 99 A N 0.931 123.753 122.820 0.004 0.000 2.271 99 A HA 0.768 5.088 4.320 -0.000 0.000 0.288 99 A C -0.092 177.495 177.584 0.005 0.000 1.094 99 A CA -0.355 51.685 52.037 0.005 0.000 0.828 99 A CB 1.320 20.326 19.000 0.010 0.000 1.091 99 A HN 0.231 nan 8.150 nan 0.000 0.493 100 V N -1.973 117.943 119.914 0.003 0.000 3.048 100 V HA 0.787 4.907 4.120 -0.000 0.000 0.303 100 V C -1.056 175.040 176.094 0.003 0.000 1.214 100 V CA -0.731 61.569 62.300 0.000 0.000 0.984 100 V CB 1.218 33.032 31.823 -0.014 0.000 1.054 100 V HN 0.916 nan 8.190 nan 0.000 0.430 101 V N 3.670 123.592 119.914 0.014 0.000 2.668 101 V HA 0.717 4.837 4.120 -0.000 0.000 0.304 101 V C -2.578 173.535 176.094 0.032 0.000 1.071 101 V CA -1.069 61.254 62.300 0.039 0.000 0.894 101 V CB 2.482 34.353 31.823 0.080 0.000 1.008 101 V HN 0.970 nan 8.190 nan 0.000 0.425 102 P HA 0.590 nan 4.420 nan 0.000 0.287 102 P C -1.520 175.871 177.300 0.152 0.000 1.292 102 P CA -0.786 62.304 63.100 -0.017 0.000 0.879 102 P CB 2.939 34.494 31.700 -0.241 0.000 1.214 103 L N 1.660 122.975 121.223 0.152 0.000 2.381 103 L HA 0.479 4.819 4.340 -0.000 0.000 0.274 103 L C -0.959 176.041 176.870 0.217 0.000 0.988 103 L CA -1.115 53.869 54.840 0.240 0.000 0.824 103 L CB 1.737 43.922 42.059 0.211 0.000 1.263 103 L HN 0.280 nan 8.230 nan 0.000 0.410 104 L N 6.038 127.434 121.223 0.288 0.000 2.346 104 L HA 0.754 5.094 4.340 -0.000 0.000 0.276 104 L C -0.730 176.353 176.870 0.355 0.000 1.006 104 L CA -0.353 54.661 54.840 0.290 0.000 0.817 104 L CB 1.974 44.200 42.059 0.279 0.000 1.272 104 L HN 0.362 nan 8.230 nan 0.000 0.421 105 V N 1.191 121.317 119.914 0.354 0.000 3.102 105 V HA 1.123 5.243 4.120 -0.000 0.000 0.312 105 V C -0.254 176.013 176.094 0.289 0.000 1.135 105 V CA -0.062 62.414 62.300 0.294 0.000 1.022 105 V CB 1.300 33.227 31.823 0.173 0.000 1.056 105 V HN 1.088 nan 8.190 nan 0.000 0.436 106 G N -0.136 108.660 108.800 -0.006 0.000 2.387 106 G HA2 0.427 4.387 3.960 -0.000 0.000 0.294 106 G HA3 0.427 4.387 3.960 -0.000 0.000 0.294 106 G C -2.479 172.251 174.900 -0.284 0.000 1.509 106 G CA -0.691 44.349 45.100 -0.101 0.000 0.806 106 G HN 1.281 nan 8.290 nan 0.000 0.546 107 Y N 1.634 121.839 120.300 -0.158 0.000 2.477 107 Y HA 0.455 5.005 4.550 -0.000 0.000 0.349 107 Y C 0.273 176.088 175.900 -0.142 0.000 0.977 107 Y CA -0.822 57.210 58.100 -0.113 0.000 1.214 107 Y CB 1.223 39.737 38.460 0.089 0.000 1.124 107 Y HN 0.446 nan 8.280 nan 0.000 0.521 108 D N 5.768 125.838 120.400 -0.550 0.000 2.385 108 D HA -0.005 4.635 4.640 -0.000 0.000 0.260 108 D C 0.680 176.754 176.300 -0.377 0.000 1.326 108 D CA 0.269 54.033 54.000 -0.393 0.000 1.023 108 D CB 0.410 41.006 40.800 -0.341 0.000 1.083 108 D HN 0.621 nan 8.370 nan 0.000 0.517 109 L N 2.692 123.787 121.223 -0.213 0.000 2.551 109 L HA -0.098 4.242 4.340 -0.000 0.000 0.230 109 L C 1.137 177.928 176.870 -0.131 0.000 1.163 109 L CA 1.444 56.182 54.840 -0.169 0.000 0.826 109 L CB -0.317 41.626 42.059 -0.194 0.000 0.943 109 L HN 0.364 nan 8.230 nan 0.000 0.452 110 D N -1.406 118.923 120.400 -0.119 0.000 2.431 110 D HA 0.252 4.892 4.640 -0.000 0.000 0.213 110 D C 0.729 176.978 176.300 -0.085 0.000 1.130 110 D CA 0.102 54.057 54.000 -0.075 0.000 0.834 110 D CB 0.338 41.118 40.800 -0.033 0.000 0.985 110 D HN 0.199 nan 8.370 nan 0.000 0.504 111 A N 0.502 123.235 122.820 -0.144 0.000 2.440 111 A HA 0.427 4.747 4.320 -0.000 0.000 0.251 111 A C 1.522 179.047 177.584 -0.098 0.000 1.089 111 A CA 0.382 52.339 52.037 -0.134 0.000 0.779 111 A CB -0.002 18.870 19.000 -0.212 0.000 1.022 111 A HN 0.286 nan 8.150 nan 0.000 0.492 112 D N 1.569 121.931 120.400 -0.064 0.000 2.088 112 D HA 0.073 4.713 4.640 -0.000 0.000 0.191 112 D C 0.928 177.204 176.300 -0.040 0.000 0.992 112 D CA 1.786 55.761 54.000 -0.042 0.000 0.831 112 D CB -1.000 39.783 40.800 -0.028 0.000 0.973 112 D HN 1.040 nan 8.370 nan 0.000 0.447 113 D N -0.364 120.011 120.400 -0.042 0.000 2.453 113 D HA 0.511 5.151 4.640 -0.000 0.000 0.223 113 D C 1.005 177.280 176.300 -0.041 0.000 1.183 113 D CA 0.697 54.680 54.000 -0.028 0.000 0.933 113 D CB -0.762 40.027 40.800 -0.017 0.000 1.038 113 D HN 0.714 nan 8.370 nan 0.000 0.513 114 E N -0.103 120.082 120.200 -0.025 0.000 2.516 114 E HA 0.074 4.424 4.350 -0.000 0.000 0.206 114 E C 2.138 178.774 176.600 0.061 0.000 1.107 114 E CA 1.491 57.890 56.400 -0.002 0.000 0.903 114 E CB -1.143 28.612 29.700 0.091 0.000 0.838 114 E HN 0.849 nan 8.360 nan 0.000 0.574 115 S N -0.337 115.381 115.700 0.030 0.000 2.371 115 S HA 0.298 4.768 4.470 -0.000 0.000 0.221 115 S C 2.222 176.840 174.600 0.030 0.000 1.036 115 S CA 1.248 59.477 58.200 0.049 0.000 0.965 115 S CB -0.025 63.196 63.200 0.036 0.000 0.845 115 S HN 0.811 nan 8.310 nan 0.000 0.475 116 R N 0.955 121.448 120.500 -0.012 0.000 2.702 116 R HA 0.786 5.126 4.340 -0.000 0.000 0.314 116 R C 1.437 177.677 176.300 -0.100 0.000 1.152 116 R CA 0.620 56.699 56.100 -0.033 0.000 1.097 116 R CB -1.429 28.857 30.300 -0.023 0.000 1.343 116 R HN 0.665 nan 8.270 nan 0.000 0.575 117 A N -0.039 122.687 122.820 -0.157 0.000 2.209 117 A HA 0.284 4.604 4.320 -0.000 0.000 0.212 117 A C 1.523 178.890 177.584 -0.361 0.000 1.158 117 A CA 0.730 52.542 52.037 -0.374 0.000 0.742 117 A CB -0.230 18.296 19.000 -0.790 0.000 0.790 117 A HN 0.711 nan 8.150 nan 0.000 0.472 118 G N -0.255 108.435 108.800 -0.182 0.000 2.432 118 G HA2 0.507 4.467 3.960 -0.000 0.000 0.257 118 G HA3 0.507 4.467 3.960 -0.000 0.000 0.257 118 G C -0.146 174.645 174.900 -0.182 0.000 1.238 118 G CA -0.538 44.461 45.100 -0.167 0.000 0.838 118 G HN 0.445 nan 8.290 nan 0.000 0.547 119 R N 0.691 121.057 120.500 -0.223 0.000 2.725 119 R HA 0.500 4.840 4.340 -0.000 0.000 0.277 119 R C -1.053 175.264 176.300 0.028 0.000 0.987 119 R CA -0.785 55.235 56.100 -0.133 0.000 0.901 119 R CB 2.530 32.691 30.300 -0.233 0.000 1.207 119 R HN 0.414 nan 8.270 nan 0.000 0.463 120 I N 2.366 122.995 120.570 0.099 0.000 2.436 120 I HA 0.375 4.545 4.170 -0.000 0.000 0.289 120 I C -0.819 175.376 176.117 0.130 0.000 1.010 120 I CA -1.001 60.384 61.300 0.141 0.000 1.098 120 I CB 2.238 40.296 38.000 0.096 0.000 1.266 120 I HN 0.196 nan 8.210 nan 0.000 0.434 121 V N 5.133 125.151 119.914 0.173 0.000 2.487 121 V HA 0.452 4.572 4.120 -0.000 0.000 0.298 121 V C 0.042 176.143 176.094 0.011 0.000 1.028 121 V CA -0.505 61.819 62.300 0.040 0.000 0.860 121 V CB 1.886 33.733 31.823 0.039 0.000 0.991 121 V HN 0.853 nan 8.190 nan 0.000 0.427 122 S N 4.191 119.802 115.700 -0.148 0.000 2.681 122 S HA 0.849 5.319 4.470 -0.000 0.000 0.299 122 S C -1.198 173.267 174.600 -0.224 0.000 1.113 122 S CA -0.632 57.551 58.200 -0.029 0.000 1.013 122 S CB 1.606 64.726 63.200 -0.134 0.000 1.076 122 S HN 0.438 nan 8.310 nan 0.000 0.534 123 Y N -0.232 120.157 120.300 0.149 0.000 2.562 123 Y HA 0.550 5.100 4.550 -0.000 0.000 0.343 123 Y C 0.453 176.455 175.900 0.170 0.000 1.025 123 Y CA -0.894 57.303 58.100 0.161 0.000 1.082 123 Y CB 1.276 39.764 38.460 0.046 0.000 1.264 123 Y HN 0.658 nan 8.280 nan 0.000 0.478 124 D N -0.738 119.867 120.400 0.342 0.000 2.475 124 D HA 0.361 5.001 4.640 -0.000 0.000 0.286 124 D C 0.575 176.974 176.300 0.166 0.000 1.205 124 D CA 0.037 54.178 54.000 0.234 0.000 1.092 124 D CB 0.939 41.883 40.800 0.241 0.000 1.147 124 D HN 0.262 nan 8.370 nan 0.000 0.575 125 V N -0.436 119.544 119.914 0.110 0.000 3.572 125 V HA 0.015 4.135 4.120 -0.000 0.000 0.260 125 V C 1.655 177.784 176.094 0.058 0.000 1.324 125 V CA 0.344 62.686 62.300 0.071 0.000 1.068 125 V CB 0.577 32.429 31.823 0.048 0.000 0.837 125 V HN 0.447 nan 8.190 nan 0.000 0.450 126 V N -0.550 119.404 119.914 0.066 0.000 3.646 126 V HA 0.572 4.692 4.120 -0.000 0.000 0.277 126 V C 1.256 177.380 176.094 0.050 0.000 1.274 126 V CA 0.861 63.190 62.300 0.047 0.000 1.164 126 V CB -0.553 31.296 31.823 0.043 0.000 0.926 126 V HN 0.832 nan 8.190 nan 0.000 0.442 127 G N -0.474 108.374 108.800 0.081 0.000 2.165 127 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.226 127 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.226 127 G C 0.462 175.408 174.900 0.077 0.000 1.035 127 G CA -0.059 45.098 45.100 0.095 0.000 0.744 127 G HN 1.448 nan 8.290 nan 0.000 0.501 128 G N -0.895 107.948 108.800 0.071 0.000 2.503 128 G HA2 0.796 4.756 3.960 -0.000 0.000 0.257 128 G HA3 0.796 4.756 3.960 -0.000 0.000 0.257 128 G C 0.030 174.700 174.900 -0.382 0.000 1.214 128 G CA 0.672 45.681 45.100 -0.151 0.000 0.839 128 G HN 1.493 nan 8.290 nan 0.000 0.559 129 R N 0.420 120.485 120.500 -0.725 0.000 2.387 129 R HA 0.696 5.036 4.340 -0.000 0.000 0.314 129 R C -1.434 174.285 176.300 -0.969 0.000 0.958 129 R CA -0.770 54.850 56.100 -0.801 0.000 0.846 129 R CB 0.661 30.685 30.300 -0.461 0.000 1.147 129 R HN 0.704 nan 8.270 nan 0.000 0.447 130 Y N 0.560 120.591 120.300 -0.450 0.000 2.442 130 Y HA 0.420 4.970 4.550 -0.000 0.000 0.344 130 Y C 0.265 176.015 175.900 -0.250 0.000 0.976 130 Y CA -1.118 56.808 58.100 -0.290 0.000 1.040 130 Y CB 2.471 40.772 38.460 -0.265 0.000 1.228 130 Y HN 0.567 nan 8.280 nan 0.000 0.451 131 E N 1.871 122.054 120.200 -0.028 0.000 2.283 131 E HA 0.218 4.568 4.350 -0.000 0.000 0.278 131 E C 0.804 177.365 176.600 -0.064 0.000 1.027 131 E CA 0.441 56.820 56.400 -0.034 0.000 0.843 131 E CB 1.556 31.245 29.700 -0.018 0.000 1.062 131 E HN 0.993 nan 8.360 nan 0.000 0.401 132 E N 3.553 123.711 120.200 -0.070 0.000 2.007 132 E HA -0.228 4.122 4.350 -0.000 0.000 0.203 132 E C 0.807 177.355 176.600 -0.087 0.000 1.020 132 E CA 1.838 58.172 56.400 -0.109 0.000 0.845 132 E CB -0.583 29.092 29.700 -0.042 0.000 0.779 132 E HN 0.670 nan 8.360 nan 0.000 0.466 133 R N -1.914 118.561 120.500 -0.041 0.000 3.641 133 R HA -0.140 4.200 4.340 -0.000 0.000 0.286 133 R C 0.541 176.823 176.300 -0.029 0.000 1.153 133 R CA 0.426 56.510 56.100 -0.027 0.000 0.775 133 R CB -2.179 28.105 30.300 -0.027 0.000 1.215 133 R HN 0.991 nan 8.270 nan 0.000 0.474 134 A N -1.547 121.252 122.820 -0.035 0.000 2.474 134 A HA 0.504 4.824 4.320 -0.000 0.000 0.249 134 A C 1.268 178.883 177.584 0.052 0.000 0.891 134 A CA 0.696 52.711 52.037 -0.036 0.000 1.135 134 A CB 0.498 19.396 19.000 -0.169 0.000 1.191 134 A HN 0.773 nan 8.150 nan 0.000 0.471 135 G N -0.419 108.439 108.800 0.097 0.000 2.413 135 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.259 135 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.259 135 G C 0.227 175.311 174.900 0.306 0.000 1.003 135 G CA 1.688 46.907 45.100 0.200 0.000 0.629 135 G HN 2.171 nan 8.290 nan 0.000 0.548 136 Y N -3.067 117.294 120.300 0.100 0.000 2.638 136 Y HA 0.835 5.385 4.550 -0.000 0.000 0.335 136 Y C -0.595 175.427 175.900 0.205 0.000 1.155 136 Y CA -1.088 57.090 58.100 0.129 0.000 1.046 136 Y CB 1.064 39.586 38.460 0.102 0.000 1.303 136 Y HN 0.544 nan 8.280 nan 0.000 0.460 137 H N 0.603 119.736 119.070 0.105 0.000 2.950 137 H HA 0.840 5.396 4.556 -0.000 0.000 0.307 137 H C -1.788 173.604 175.328 0.107 0.000 1.403 137 H CA -0.048 56.010 56.048 0.017 0.000 1.145 137 H CB 1.862 31.612 29.762 -0.019 0.000 1.844 137 H HN 1.240 nan 8.280 nan 0.000 0.515 138 A N 0.731 123.266 122.820 -0.475 0.000 2.588 138 A HA 0.789 5.109 4.320 -0.000 0.000 0.290 138 A C -1.379 176.040 177.584 -0.274 0.000 1.136 138 A CA -0.077 51.836 52.037 -0.208 0.000 0.681 138 A CB 1.022 19.961 19.000 -0.101 0.000 1.282 138 A HN 1.353 nan 8.150 nan 0.000 0.421 139 V N -2.813 117.053 119.914 -0.081 0.000 3.000 139 V HA 0.963 5.083 4.120 -0.000 0.000 0.300 139 V C -0.108 175.982 176.094 -0.006 0.000 1.251 139 V CA 0.328 62.610 62.300 -0.031 0.000 0.972 139 V CB 0.912 32.765 31.823 0.050 0.000 1.065 139 V HN 2.941 nan 8.190 nan 0.000 0.431 140 G N 2.587 111.385 108.800 -0.005 0.000 2.343 140 G HA2 0.291 4.251 3.960 -0.000 0.000 0.465 140 G HA3 0.291 4.251 3.960 -0.000 0.000 0.465 140 G C 0.402 175.298 174.900 -0.006 0.000 1.282 140 G CA 0.377 45.478 45.100 0.001 0.000 0.996 140 G HN 2.044 nan 8.290 nan 0.000 0.521 141 S N -0.649 115.049 115.700 -0.004 0.000 2.353 141 S HA 0.035 4.505 4.470 -0.000 0.000 0.222 141 S C 2.234 176.828 174.600 -0.009 0.000 1.035 141 S CA 2.214 60.410 58.200 -0.006 0.000 1.025 141 S CB -0.435 62.761 63.200 -0.006 0.000 0.902 141 S HN 2.041 nan 8.310 nan 0.000 0.440 142 G N 1.320 110.114 108.800 -0.010 0.000 3.327 142 G HA2 0.260 4.220 3.960 -0.000 0.000 0.240 142 G HA3 0.260 4.220 3.960 -0.000 0.000 0.240 142 G C 1.233 176.128 174.900 -0.009 0.000 1.222 142 G CA 0.390 45.484 45.100 -0.009 0.000 0.871 142 G HN 0.614 nan 8.290 nan 0.000 0.525 143 S N 0.474 116.162 115.700 -0.020 0.000 2.355 143 S HA -0.089 4.381 4.470 -0.000 0.000 0.222 143 S C 2.256 176.836 174.600 -0.032 0.000 1.031 143 S CA 0.688 58.864 58.200 -0.040 0.000 0.993 143 S CB -0.421 62.737 63.200 -0.070 0.000 0.859 143 S HN 0.273 nan 8.310 nan 0.000 0.453 144 L N 1.861 123.070 121.223 -0.022 0.000 2.013 144 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 144 L C 3.233 180.109 176.870 0.010 0.000 1.073 144 L CA 1.356 56.191 54.840 -0.008 0.000 0.753 144 L CB -1.146 40.910 42.059 -0.004 0.000 0.890 144 L HN 0.495 nan 8.230 nan 0.000 0.432 145 A N 0.255 123.081 122.820 0.009 0.000 1.842 145 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 145 A C 2.567 180.169 177.584 0.029 0.000 1.206 145 A CA 2.286 54.334 52.037 0.018 0.000 0.630 145 A CB -1.194 17.814 19.000 0.014 0.000 0.839 145 A HN 0.402 nan 8.150 nan 0.000 0.447 146 A N -0.683 122.153 122.820 0.027 0.000 1.903 146 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 146 A C 2.419 180.045 177.584 0.070 0.000 1.191 146 A CA 3.867 55.927 52.037 0.039 0.000 0.638 146 A CB -1.307 17.713 19.000 0.033 0.000 0.823 146 A HN 1.001 nan 8.150 nan 0.000 0.451 147 K N -0.654 119.799 120.400 0.088 0.000 2.113 147 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 147 K C 2.251 178.983 176.600 0.219 0.000 1.047 147 K CA 2.366 58.770 56.287 0.195 0.000 0.928 147 K CB -1.260 31.292 32.500 0.087 0.000 0.716 147 K HN 0.542 nan 8.250 nan 0.000 0.446 148 S N -0.132 115.632 115.700 0.108 0.000 2.371 148 S HA 0.143 4.613 4.470 -0.000 0.000 0.224 148 S C 2.575 177.202 174.600 0.045 0.000 1.029 148 S CA 0.823 59.072 58.200 0.080 0.000 0.978 148 S CB -0.320 62.910 63.200 0.050 0.000 0.833 148 S HN 0.806 nan 8.310 nan 0.000 0.466 149 A N 2.189 125.025 122.820 0.026 0.000 1.865 149 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 149 A C 1.963 179.511 177.584 -0.060 0.000 1.191 149 A CA 1.370 53.404 52.037 -0.005 0.000 0.623 149 A CB -0.863 18.141 19.000 0.007 0.000 0.826 149 A HN 0.375 nan 8.150 nan 0.000 0.444 150 L N -0.052 121.105 121.223 -0.111 0.000 2.079 150 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 150 L C 2.283 178.908 176.870 -0.408 0.000 1.081 150 L CA 2.164 56.779 54.840 -0.375 0.000 0.752 150 L CB -1.367 40.277 42.059 -0.692 0.000 0.896 150 L HN 0.501 nan 8.230 nan 0.000 0.433 151 K N -0.612 119.724 120.400 -0.107 0.000 2.286 151 K HA -0.212 4.108 4.320 -0.000 0.000 0.203 151 K C 1.743 178.333 176.600 -0.016 0.000 1.045 151 K CA 1.115 57.440 56.287 0.062 0.000 0.935 151 K CB 0.291 32.881 32.500 0.149 0.000 0.737 151 K HN 0.210 nan 8.250 nan 0.000 0.460 152 K N 0.015 120.382 120.400 -0.056 0.000 2.266 152 K HA 0.066 4.386 4.320 -0.000 0.000 0.209 152 K C 1.846 178.407 176.600 -0.065 0.000 1.065 152 K CA 0.707 56.969 56.287 -0.041 0.000 0.946 152 K CB -0.233 32.253 32.500 -0.023 0.000 1.069 152 K HN 0.264 nan 8.250 nan 0.000 0.472 153 I N -1.696 118.822 120.570 -0.087 0.000 3.605 153 I HA 0.091 4.261 4.170 -0.000 0.000 0.301 153 I C 0.165 176.215 176.117 -0.112 0.000 1.267 153 I CA -0.164 61.086 61.300 -0.084 0.000 1.236 153 I CB -0.925 37.033 38.000 -0.070 0.000 1.010 153 I HN -0.091 nan 8.210 nan 0.000 0.491 154 Y N 1.041 121.246 120.300 -0.159 0.000 2.425 154 Y HA 0.752 5.302 4.550 -0.000 0.000 0.344 154 Y C -0.225 175.626 175.900 -0.083 0.000 0.969 154 Y CA -0.887 57.114 58.100 -0.165 0.000 1.052 154 Y CB 1.176 39.417 38.460 -0.365 0.000 1.215 154 Y HN 0.388 nan 8.280 nan 0.000 0.451 155 S N 3.477 119.160 115.700 -0.029 0.000 2.536 155 S HA 0.773 5.243 4.470 -0.000 0.000 0.287 155 S C -2.976 171.651 174.600 0.044 0.000 1.101 155 S CA -1.435 56.771 58.200 0.011 0.000 0.950 155 S CB 1.743 64.947 63.200 0.006 0.000 1.056 155 S HN 0.647 nan 8.310 nan 0.000 0.481 156 P HA 0.078 nan 4.420 nan 0.000 0.283 156 P C 0.189 177.541 177.300 0.087 0.000 1.388 156 P CA 1.004 64.154 63.100 0.084 0.000 0.977 156 P CB -0.550 31.192 31.700 0.069 0.000 1.287 157 D N -0.789 119.666 120.400 0.092 0.000 5.802 157 D HA 0.200 4.840 4.640 -0.000 0.000 0.186 157 D C 0.484 176.836 176.300 0.086 0.000 1.265 157 D CA 1.079 55.140 54.000 0.102 0.000 0.778 157 D CB -0.978 39.867 40.800 0.076 0.000 1.376 157 D HN 0.489 nan 8.370 nan 0.000 0.788 158 S N 0.533 116.297 115.700 0.107 0.000 2.794 158 S HA 0.632 5.102 4.470 -0.000 0.000 0.299 158 S C -0.908 173.676 174.600 -0.026 0.000 1.179 158 S CA -0.863 57.357 58.200 0.033 0.000 0.838 158 S CB 1.572 64.777 63.200 0.007 0.000 1.206 158 S HN 0.421 nan 8.310 nan 0.000 0.523 159 D N 1.017 121.358 120.400 -0.099 0.000 2.357 159 D HA 0.221 4.861 4.640 -0.000 0.000 0.242 159 D C 0.402 176.456 176.300 -0.409 0.000 1.153 159 D CA -0.123 53.775 54.000 -0.171 0.000 0.918 159 D CB 0.435 41.163 40.800 -0.120 0.000 1.181 159 D HN 0.726 nan 8.370 nan 0.000 0.435 160 E N 0.342 120.272 120.200 -0.450 0.000 2.416 160 E HA -0.014 4.336 4.350 -0.000 0.000 0.189 160 E C 0.714 177.114 176.600 -0.334 0.000 1.091 160 E CA 0.159 56.154 56.400 -0.676 0.000 0.889 160 E CB 0.092 29.576 29.700 -0.360 0.000 1.015 160 E HN 0.567 nan 8.360 nan 0.000 0.479 161 E N -0.652 119.402 120.200 -0.243 0.000 2.399 161 E HA 0.023 4.373 4.350 -0.000 0.000 0.206 161 E C 1.795 178.321 176.600 -0.125 0.000 0.812 161 E CA 0.490 56.805 56.400 -0.141 0.000 1.138 161 E CB -0.462 29.180 29.700 -0.098 0.000 1.140 161 E HN 0.140 nan 8.360 nan 0.000 0.536 162 T N 0.562 115.033 114.554 -0.139 0.000 2.643 162 T HA 0.023 4.373 4.350 -0.000 0.000 0.264 162 T C 2.370 177.013 174.700 -0.095 0.000 1.045 162 T CA 2.146 64.187 62.100 -0.099 0.000 1.155 162 T CB -0.459 68.357 68.868 -0.087 0.000 0.863 162 T HN 0.561 nan 8.240 nan 0.000 0.420 163 A N 1.340 124.073 122.820 -0.144 0.000 1.877 163 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 163 A C 2.187 179.743 177.584 -0.047 0.000 1.186 163 A CA 1.341 53.328 52.037 -0.082 0.000 0.620 163 A CB -0.870 18.074 19.000 -0.093 0.000 0.822 163 A HN 0.422 nan 8.150 nan 0.000 0.443 164 L N -0.200 120.971 121.223 -0.086 0.000 2.353 164 L HA -0.088 4.252 4.340 -0.000 0.000 0.220 164 L C 2.187 179.051 176.870 -0.011 0.000 1.133 164 L CA 2.234 57.057 54.840 -0.027 0.000 0.798 164 L CB -0.810 41.224 42.059 -0.041 0.000 0.922 164 L HN 0.492 nan 8.230 nan 0.000 0.445 165 R N 0.091 120.573 120.500 -0.030 0.000 2.052 165 R HA 0.059 4.399 4.340 -0.000 0.000 0.226 165 R C 2.226 178.523 176.300 -0.005 0.000 1.145 165 R CA 1.640 57.730 56.100 -0.017 0.000 0.952 165 R CB -0.974 29.305 30.300 -0.035 0.000 0.847 165 R HN 0.285 nan 8.270 nan 0.000 0.431 166 A N 0.634 123.443 122.820 -0.018 0.000 1.986 166 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 166 A C 2.371 179.957 177.584 0.003 0.000 1.171 166 A CA 1.969 53.993 52.037 -0.022 0.000 0.640 166 A CB -1.095 17.878 19.000 -0.044 0.000 0.811 166 A HN 0.581 nan 8.150 nan 0.000 0.451 167 A N -0.011 122.823 122.820 0.022 0.000 1.855 167 A HA -0.027 4.293 4.320 -0.000 0.000 0.215 167 A C 1.918 179.540 177.584 0.062 0.000 1.191 167 A CA 1.527 53.593 52.037 0.048 0.000 0.613 167 A CB -0.451 18.586 19.000 0.062 0.000 0.829 167 A HN 0.399 nan 8.150 nan 0.000 0.442 168 I N 0.308 120.920 120.570 0.069 0.000 2.614 168 I HA -0.152 4.018 4.170 -0.000 0.000 0.258 168 I C 2.764 178.973 176.117 0.154 0.000 1.189 168 I CA 1.514 62.880 61.300 0.111 0.000 1.462 168 I CB -1.914 36.159 38.000 0.120 0.000 1.092 168 I HN 0.602 nan 8.210 nan 0.000 0.442 169 E N 1.645 121.902 120.200 0.095 0.000 1.999 169 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 169 E C 2.240 178.906 176.600 0.110 0.000 0.995 169 E CA 1.812 58.263 56.400 0.085 0.000 0.825 169 E CB -1.146 28.564 29.700 0.018 0.000 0.777 169 E HN 0.609 nan 8.360 nan 0.000 0.459 170 S N 0.084 115.820 115.700 0.059 0.000 2.420 170 S HA -0.040 4.430 4.470 -0.000 0.000 0.237 170 S C 2.277 176.916 174.600 0.065 0.000 1.023 170 S CA 2.303 60.533 58.200 0.051 0.000 0.991 170 S CB -1.080 62.135 63.200 0.025 0.000 0.792 170 S HN 1.289 nan 8.310 nan 0.000 0.488 171 L N -0.955 120.312 121.223 0.073 0.000 2.552 171 L HA 0.394 4.734 4.340 -0.000 0.000 0.227 171 L C 2.289 179.166 176.870 0.011 0.000 1.146 171 L CA 1.293 56.156 54.840 0.038 0.000 0.858 171 L CB -1.933 40.147 42.059 0.036 0.000 0.969 171 L HN 0.519 nan 8.230 nan 0.000 0.451 172 Y N -0.358 119.941 120.300 -0.001 0.000 2.301 172 Y HA -0.050 4.500 4.550 -0.000 0.000 0.295 172 Y C 2.574 178.469 175.900 -0.007 0.000 1.126 172 Y CA 1.197 59.293 58.100 -0.006 0.000 1.154 172 Y CB 0.413 38.870 38.460 -0.005 0.000 1.075 172 Y HN 0.385 nan 8.280 nan 0.000 0.534 173 D N 0.026 120.537 120.400 0.185 0.000 2.117 173 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 173 D C 2.174 178.506 176.300 0.052 0.000 0.987 173 D CA 1.359 55.423 54.000 0.106 0.000 0.829 173 D CB -0.477 40.366 40.800 0.071 0.000 0.961 173 D HN 0.414 nan 8.370 nan 0.000 0.460 174 A N 1.228 124.068 122.820 0.033 0.000 1.940 174 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 174 A C 2.316 179.892 177.584 -0.014 0.000 1.176 174 A CA 2.154 54.195 52.037 0.007 0.000 0.631 174 A CB -0.544 18.457 19.000 0.000 0.000 0.814 174 A HN 0.257 nan 8.150 nan 0.000 0.446 175 A N -0.633 122.163 122.820 -0.039 0.000 2.014 175 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 175 A C 1.734 179.295 177.584 -0.038 0.000 1.163 175 A CA 1.616 53.608 52.037 -0.076 0.000 0.652 175 A CB -0.383 18.506 19.000 -0.184 0.000 0.808 175 A HN 0.434 nan 8.150 nan 0.000 0.449 176 D N 0.777 121.181 120.400 0.005 0.000 2.084 176 D HA -0.077 4.563 4.640 -0.000 0.000 0.196 176 D C 0.122 176.430 176.300 0.012 0.000 0.985 176 D CA 1.201 55.218 54.000 0.027 0.000 0.826 176 D CB -0.208 40.628 40.800 0.060 0.000 0.978 176 D HN 0.363 nan 8.370 nan 0.000 0.456 177 D N 0.654 121.060 120.400 0.011 0.000 3.072 177 D HA 0.158 4.798 4.640 -0.000 0.000 0.250 177 D C -0.567 175.732 176.300 -0.001 0.000 1.304 177 D CA 0.052 54.056 54.000 0.006 0.000 0.861 177 D CB 0.254 41.060 40.800 0.010 0.000 1.062 177 D HN 0.063 nan 8.370 nan 0.000 0.481 178 D N -0.076 120.319 120.400 -0.008 0.000 2.219 178 D HA -0.089 4.551 4.640 -0.000 0.000 0.191 178 D C 0.760 177.048 176.300 -0.020 0.000 1.272 178 D CA -0.326 53.667 54.000 -0.012 0.000 0.873 178 D CB 0.714 41.507 40.800 -0.013 0.000 1.730 178 D HN -0.096 nan 8.370 nan 0.000 0.519 179 S N 2.005 117.695 115.700 -0.017 0.000 2.555 179 S HA 0.090 4.560 4.470 -0.000 0.000 0.230 179 S C 1.703 176.290 174.600 -0.022 0.000 0.978 179 S CA 0.888 59.075 58.200 -0.020 0.000 0.934 179 S CB 0.133 63.324 63.200 -0.015 0.000 0.766 179 S HN 0.438 nan 8.310 nan 0.000 0.533 180 A N 1.103 123.911 122.820 -0.019 0.000 2.021 180 A HA 0.211 4.531 4.320 -0.000 0.000 0.216 180 A C 1.962 179.532 177.584 -0.023 0.000 1.163 180 A CA 1.218 53.245 52.037 -0.017 0.000 0.676 180 A CB -0.738 18.255 19.000 -0.011 0.000 0.818 180 A HN 0.549 nan 8.150 nan 0.000 0.453 181 T N -1.173 113.363 114.554 -0.031 0.000 3.028 181 T HA 0.479 4.829 4.350 -0.000 0.000 0.181 181 T C 0.973 175.634 174.700 -0.065 0.000 0.687 181 T CA 0.734 62.808 62.100 -0.043 0.000 2.364 181 T CB -0.457 68.386 68.868 -0.042 0.000 2.516 181 T HN 1.405 nan 8.240 nan 0.000 0.365 182 G N 0.899 109.644 108.800 -0.093 0.000 2.970 182 G HA2 0.185 4.145 3.960 -0.000 0.000 0.249 182 G HA3 0.185 4.145 3.960 -0.000 0.000 0.249 182 G C 0.397 175.185 174.900 -0.187 0.000 1.113 182 G CA -0.047 44.975 45.100 -0.131 0.000 1.119 182 G HN 0.771 nan 8.290 nan 0.000 0.552 183 G N 1.073 109.719 108.800 -0.258 0.000 2.190 183 G HA2 0.364 4.324 3.960 -0.000 0.000 0.295 183 G HA3 0.364 4.324 3.960 -0.000 0.000 0.295 183 G C -1.414 173.251 174.900 -0.393 0.000 1.507 183 G CA 0.169 45.080 45.100 -0.316 0.000 1.034 183 G HN 0.544 nan 8.290 nan 0.000 0.483 184 P HA 0.306 nan 4.420 nan 0.000 0.255 184 P C -0.644 176.446 177.300 -0.351 0.000 1.173 184 P CA 1.150 64.038 63.100 -0.354 0.000 0.780 184 P CB -0.116 31.564 31.700 -0.033 0.000 0.758 185 D N 3.526 123.710 120.400 -0.361 0.000 2.477 185 D HA 0.208 4.848 4.640 -0.000 0.000 0.239 185 D C 1.313 177.432 176.300 -0.303 0.000 1.102 185 D CA -0.477 53.367 54.000 -0.260 0.000 0.901 185 D CB -0.238 40.433 40.800 -0.215 0.000 1.026 185 D HN 0.243 nan 8.370 nan 0.000 0.515 186 L N 0.398 121.530 121.223 -0.152 0.000 2.043 186 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 186 L C 2.908 179.765 176.870 -0.022 0.000 1.075 186 L CA 1.739 56.548 54.840 -0.052 0.000 0.752 186 L CB -0.574 41.525 42.059 0.067 0.000 0.891 186 L HN 0.453 nan 8.230 nan 0.000 0.432 187 T N -0.712 113.824 114.554 -0.029 0.000 2.821 187 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 187 T C 2.376 177.064 174.700 -0.021 0.000 1.046 187 T CA 1.835 63.928 62.100 -0.012 0.000 1.139 187 T CB -0.240 68.621 68.868 -0.012 0.000 0.871 187 T HN 0.538 nan 8.240 nan 0.000 0.454 188 R N 0.404 120.867 120.500 -0.061 0.000 2.156 188 R HA 0.509 4.849 4.340 -0.000 0.000 0.207 188 R C 2.036 178.314 176.300 -0.036 0.000 1.040 188 R CA 1.306 57.376 56.100 -0.051 0.000 1.013 188 R CB -0.889 29.369 30.300 -0.070 0.000 0.931 188 R HN 0.598 nan 8.270 nan 0.000 0.465 189 G N -2.310 106.434 108.800 -0.094 0.000 2.148 189 G HA2 0.207 4.167 3.960 -0.000 0.000 0.203 189 G HA3 0.207 4.167 3.960 -0.000 0.000 0.203 189 G C 0.442 175.300 174.900 -0.072 0.000 0.993 189 G CA 0.356 45.490 45.100 0.056 0.000 0.661 189 G HN 1.436 nan 8.290 nan 0.000 0.518 190 I N 0.508 120.878 120.570 -0.333 0.000 2.294 190 I HA 0.768 4.938 4.170 -0.000 0.000 0.295 190 I C 0.114 175.936 176.117 -0.492 0.000 1.098 190 I CA -1.027 60.114 61.300 -0.265 0.000 1.277 190 I CB -0.929 36.957 38.000 -0.191 0.000 1.434 190 I HN 0.266 nan 8.210 nan 0.000 0.498 191 Y N 5.349 125.639 120.300 -0.016 0.000 2.429 191 Y HA 0.659 5.209 4.550 -0.000 0.000 0.342 191 Y C -1.835 174.055 175.900 -0.017 0.000 1.004 191 Y CA -3.040 55.053 58.100 -0.011 0.000 1.075 191 Y CB 1.057 39.518 38.460 0.002 0.000 1.214 191 Y HN 0.582 nan 8.280 nan 0.000 0.455 192 P HA 0.019 nan 4.420 nan 0.000 0.266 192 P C -0.559 176.779 177.300 0.063 0.000 1.193 192 P CA 0.132 63.269 63.100 0.062 0.000 0.770 192 P CB 0.458 32.196 31.700 0.063 0.000 0.836 193 T N 1.619 116.191 114.554 0.029 0.000 2.837 193 T HA 0.642 4.992 4.350 -0.000 0.000 0.285 193 T C -0.082 174.628 174.700 0.017 0.000 0.984 193 T CA -0.148 61.958 62.100 0.011 0.000 1.049 193 T CB 0.991 69.843 68.868 -0.027 0.000 0.947 193 T HN 0.486 nan 8.240 nan 0.000 0.472 194 A N 2.415 125.245 122.820 0.016 0.000 2.485 194 A HA 0.952 5.272 4.320 -0.000 0.000 0.292 194 A C -1.329 176.270 177.584 0.025 0.000 1.147 194 A CA -0.693 51.362 52.037 0.031 0.000 0.750 194 A CB 1.682 20.706 19.000 0.040 0.000 1.331 194 A HN 0.666 nan 8.150 nan 0.000 0.419 195 V N 0.527 120.469 119.914 0.046 0.000 2.882 195 V HA 0.544 4.664 4.120 -0.000 0.000 0.295 195 V C -0.671 175.466 176.094 0.071 0.000 1.273 195 V CA -0.111 62.215 62.300 0.043 0.000 0.949 195 V CB 2.398 34.245 31.823 0.041 0.000 1.071 195 V HN 1.320 nan 8.190 nan 0.000 0.432 196 T N 3.151 117.743 114.554 0.064 0.000 2.856 196 T HA 0.882 5.232 4.350 -0.000 0.000 0.283 196 T C -0.711 174.016 174.700 0.045 0.000 1.008 196 T CA -0.607 61.554 62.100 0.101 0.000 0.997 196 T CB 1.952 70.903 68.868 0.139 0.000 0.992 196 T HN 0.392 nan 8.240 nan 0.000 0.454 197 I N 1.612 122.203 120.570 0.034 0.000 2.569 197 I HA 0.707 4.877 4.170 -0.000 0.000 0.296 197 I C 0.271 176.340 176.117 -0.081 0.000 1.028 197 I CA -0.626 60.656 61.300 -0.030 0.000 1.082 197 I CB 2.439 40.452 38.000 0.021 0.000 1.264 197 I HN 0.841 nan 8.210 nan 0.000 0.429 198 T N 2.010 116.435 114.554 -0.215 0.000 2.626 198 T HA 0.318 4.668 4.350 -0.000 0.000 0.299 198 T C 0.582 174.735 174.700 -0.912 0.000 1.181 198 T CA 0.566 62.381 62.100 -0.475 0.000 1.053 198 T CB 1.221 69.946 68.868 -0.238 0.000 1.566 198 T HN 0.622 nan 8.240 nan 0.000 0.486 199 Q N -0.605 118.509 119.800 -1.143 0.000 2.508 199 Q HA 0.305 4.645 4.340 -0.000 0.000 0.214 199 Q C 1.777 177.718 176.000 -0.099 0.000 0.979 199 Q CA 2.108 57.473 55.803 -0.730 0.000 0.911 199 Q CB -0.923 27.619 28.738 -0.327 0.000 0.969 199 Q HN 0.896 nan 8.270 nan 0.000 0.504 200 A N -1.704 121.005 122.820 -0.185 0.000 2.252 200 A HA 0.618 4.938 4.320 -0.000 0.000 0.213 200 A C 1.413 178.802 177.584 -0.325 0.000 1.188 200 A CA 1.047 53.011 52.037 -0.121 0.000 0.863 200 A CB 0.214 19.149 19.000 -0.108 0.000 0.893 200 A HN 1.759 nan 8.150 nan 0.000 0.495 201 G N -1.751 106.697 108.800 -0.588 0.000 2.384 201 G HA2 0.484 4.444 3.960 -0.000 0.000 0.668 201 G HA3 0.484 4.444 3.960 -0.000 0.000 0.668 201 G C -0.281 174.367 174.900 -0.421 0.000 1.280 201 G CA -0.353 44.191 45.100 -0.927 0.000 0.992 201 G HN 1.465 nan 8.290 nan 0.000 0.512 202 A N -0.954 121.679 122.820 -0.312 0.000 2.301 202 A HA 0.867 5.187 4.320 -0.000 0.000 0.312 202 A C 0.006 177.535 177.584 -0.092 0.000 1.182 202 A CA -0.026 51.931 52.037 -0.133 0.000 0.826 202 A CB 1.355 20.321 19.000 -0.056 0.000 1.134 202 A HN 1.977 nan 8.150 nan 0.000 0.501 203 V N 0.984 120.867 119.914 -0.052 0.000 2.760 203 V HA 0.617 4.737 4.120 -0.000 0.000 0.309 203 V C 0.346 176.431 176.094 -0.014 0.000 1.077 203 V CA -0.259 62.019 62.300 -0.036 0.000 0.910 203 V CB 0.990 32.788 31.823 -0.041 0.000 1.008 203 V HN 1.224 nan 8.190 nan 0.000 0.424 204 H N 2.190 121.252 119.070 -0.014 0.000 2.800 204 H HA 0.666 5.222 4.556 -0.000 0.000 0.291 204 H C 0.057 175.376 175.328 -0.014 0.000 1.076 204 H CA -0.459 55.581 56.048 -0.012 0.000 1.452 204 H CB 0.761 30.510 29.762 -0.022 0.000 1.461 204 H HN 0.673 nan 8.280 nan 0.000 0.488 205 V N 3.583 123.493 119.914 -0.007 0.000 2.901 205 V HA 0.104 4.224 4.120 -0.000 0.000 0.307 205 V C 1.291 177.373 176.094 -0.020 0.000 1.084 205 V CA 0.447 62.740 62.300 -0.011 0.000 1.184 205 V CB 0.892 32.714 31.823 -0.003 0.000 0.941 205 V HN 1.145 nan 8.190 nan 0.000 0.493 206 S N 2.825 118.508 115.700 -0.028 0.000 2.603 206 S HA 0.357 4.827 4.470 -0.000 0.000 0.268 206 S C 1.293 175.862 174.600 -0.052 0.000 1.317 206 S CA 0.064 58.241 58.200 -0.037 0.000 1.012 206 S CB 1.305 64.481 63.200 -0.041 0.000 0.926 206 S HN 0.963 nan 8.310 nan 0.000 0.539 207 E N 0.895 121.059 120.200 -0.060 0.000 2.204 207 E HA -0.045 4.305 4.350 -0.000 0.000 0.195 207 E C 2.090 178.588 176.600 -0.169 0.000 0.990 207 E CA 1.878 58.220 56.400 -0.096 0.000 0.821 207 E CB -1.779 27.875 29.700 -0.078 0.000 0.750 207 E HN 0.998 nan 8.360 nan 0.000 0.477 208 E N 0.189 120.313 120.200 -0.127 0.000 2.051 208 E HA -0.090 4.260 4.350 -0.000 0.000 0.189 208 E C 2.340 178.869 176.600 -0.118 0.000 0.979 208 E CA 1.406 57.726 56.400 -0.134 0.000 0.803 208 E CB -1.267 28.380 29.700 -0.089 0.000 0.761 208 E HN 0.528 nan 8.360 nan 0.000 0.451 209 T N 0.640 115.146 114.554 -0.081 0.000 2.996 209 T HA -0.095 4.255 4.350 -0.000 0.000 0.271 209 T C 1.808 176.475 174.700 -0.056 0.000 1.126 209 T CA 1.506 63.570 62.100 -0.060 0.000 1.103 209 T CB -0.178 68.664 68.868 -0.043 0.000 0.870 209 T HN 0.521 nan 8.240 nan 0.000 0.528 210 T N 1.278 115.784 114.554 -0.081 0.000 2.988 210 T HA -0.012 4.338 4.350 -0.000 0.000 0.240 210 T C 2.534 177.188 174.700 -0.075 0.000 1.014 210 T CA 0.890 62.963 62.100 -0.046 0.000 1.155 210 T CB -0.298 68.563 68.868 -0.010 0.000 0.872 210 T HN 0.546 nan 8.240 nan 0.000 0.440 211 S N 2.386 117.882 115.700 -0.339 0.000 2.359 211 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 211 S C 2.197 176.724 174.600 -0.121 0.000 1.035 211 S CA 1.587 59.484 58.200 -0.504 0.000 1.018 211 S CB -0.992 61.523 63.200 -1.141 0.000 0.876 211 S HN 0.638 nan 8.310 nan 0.000 0.448 212 E N 0.937 121.064 120.200 -0.122 0.000 2.516 212 E HA 0.459 4.809 4.350 -0.000 0.000 0.199 212 E C 1.914 178.499 176.600 -0.024 0.000 1.069 212 E CA 0.917 57.285 56.400 -0.054 0.000 0.876 212 E CB -1.381 28.283 29.700 -0.061 0.000 0.843 212 E HN 0.950 nan 8.360 nan 0.000 0.530 213 L N -1.569 119.647 121.223 -0.012 0.000 2.500 213 L HA 0.776 5.116 4.340 -0.000 0.000 0.219 213 L C 2.809 179.705 176.870 0.043 0.000 1.057 213 L CA 1.343 56.187 54.840 0.007 0.000 0.854 213 L CB -0.819 41.242 42.059 0.003 0.000 1.078 213 L HN 0.578 nan 8.230 nan 0.000 0.480 214 A N 0.130 123.011 122.820 0.102 0.000 2.021 214 A HA 0.164 4.484 4.320 -0.000 0.000 0.216 214 A C 2.626 180.275 177.584 0.108 0.000 1.163 214 A CA 1.718 53.852 52.037 0.161 0.000 0.676 214 A CB -0.662 18.528 19.000 0.317 0.000 0.818 214 A HN 0.818 nan 8.150 nan 0.000 0.453 215 R N -0.740 119.818 120.500 0.097 0.000 2.092 215 R HA -0.074 4.266 4.340 -0.000 0.000 0.231 215 R C 2.502 178.806 176.300 0.007 0.000 1.119 215 R CA 2.315 58.450 56.100 0.059 0.000 0.970 215 R CB -1.703 28.630 30.300 0.054 0.000 0.864 215 R HN 0.716 nan 8.270 nan 0.000 0.440 216 R N 0.123 120.623 120.500 -0.000 0.000 2.066 216 R HA 0.160 4.500 4.340 -0.000 0.000 0.232 216 R C 2.897 179.172 176.300 -0.042 0.000 1.131 216 R CA 2.441 58.529 56.100 -0.020 0.000 0.955 216 R CB -1.888 28.401 30.300 -0.017 0.000 0.851 216 R HN 0.965 nan 8.270 nan 0.000 0.432 217 I N 0.442 120.983 120.570 -0.048 0.000 2.163 217 I HA 0.040 4.210 4.170 -0.000 0.000 0.243 217 I C 1.839 177.857 176.117 -0.165 0.000 1.085 217 I CA 1.519 62.761 61.300 -0.097 0.000 1.347 217 I CB -1.310 36.635 38.000 -0.092 0.000 1.044 217 I HN 0.267 nan 8.210 nan 0.000 0.408 218 V N 2.378 122.177 119.914 -0.192 0.000 2.479 218 V HA 0.378 4.498 4.120 -0.000 0.000 0.284 218 V C 1.068 177.086 176.094 -0.127 0.000 0.981 218 V CA 0.129 62.299 62.300 -0.215 0.000 1.139 218 V CB -2.259 29.480 31.823 -0.141 0.000 0.947 218 V HN 2.228 nan 8.190 nan 0.000 0.468 219 A N 0.000 122.743 122.820 -0.129 0.000 2.254 219 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 219 A CA 0.000 51.988 52.037 -0.081 0.000 0.836 219 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 219 A HN 0.000 nan 8.150 nan 0.000 0.486