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 1bql_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGAEL MKPGASVKIS cKASGYTFSD YWIEWVKQRP GHGLEWIGEI DATA SEQUENCE LPGSGSTNYH ERFKGKATFT ADTSSSTAYM QLNSLTSEDS GVYYcLHGNY DATA SEQUENCE DFDGWGQGTT LTVSSAKTTP PSVYPLAPGS AAQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVTWNSGS LSSGVHTFPA VLQSDLYTLS SSVTVPSSPR PSETVTcNVA DATA SEQUENCE HPASSTKVDK KIVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.055 176.094 -0.065 0.000 1.182 2 V CA 0.000 62.249 62.300 -0.084 0.000 1.235 2 V CB 0.000 31.785 31.823 -0.063 0.000 1.184 3 Q N 0.297 120.057 119.800 -0.066 0.000 2.782 3 Q HA 0.683 5.033 4.340 0.017 0.000 0.308 3 Q C -1.319 174.663 176.000 -0.030 0.000 0.883 3 Q CA -0.608 55.173 55.803 -0.037 0.000 0.755 3 Q CB 2.355 31.075 28.738 -0.030 0.000 1.454 3 Q HN 0.249 nan 8.270 nan 0.000 0.452 4 L N 1.638 122.857 121.223 -0.008 0.000 2.360 4 L HA 0.411 4.761 4.340 0.017 0.000 0.265 4 L C -1.102 175.748 176.870 -0.033 0.000 1.066 4 L CA 0.308 55.135 54.840 -0.023 0.000 0.929 4 L CB 0.563 42.611 42.059 -0.019 0.000 1.306 4 L HN 0.420 nan 8.230 nan 0.000 0.434 5 Q N 2.724 122.494 119.800 -0.049 0.000 2.230 5 Q HA 0.455 4.805 4.340 0.017 0.000 0.253 5 Q C -0.828 175.149 176.000 -0.038 0.000 0.919 5 Q CA -0.477 55.305 55.803 -0.035 0.000 0.908 5 Q CB 2.269 30.983 28.738 -0.040 0.000 1.245 5 Q HN 0.581 nan 8.270 nan 0.000 0.437 6 Q N 0.152 119.947 119.800 -0.009 0.000 2.585 6 Q HA 0.505 4.855 4.340 0.017 0.000 0.271 6 Q C -0.701 175.313 176.000 0.025 0.000 1.070 6 Q CA -0.760 55.052 55.803 0.015 0.000 0.880 6 Q CB 1.776 30.540 28.738 0.043 0.000 1.378 6 Q HN 0.500 nan 8.270 nan 0.000 0.489 7 S N -0.269 115.460 115.700 0.048 0.000 2.632 7 S HA 0.476 4.956 4.470 0.017 0.000 0.271 7 S C 0.100 174.722 174.600 0.038 0.000 1.260 7 S CA -0.626 57.600 58.200 0.043 0.000 1.010 7 S CB 1.021 64.259 63.200 0.062 0.000 0.965 7 S HN 0.670 nan 8.310 nan 0.000 0.534 8 G N 0.419 109.236 108.800 0.027 0.000 2.716 8 G HA2 0.443 4.413 3.960 0.017 0.000 0.251 8 G HA3 0.443 4.413 3.960 0.017 0.000 0.251 8 G C 0.085 174.998 174.900 0.022 0.000 1.224 8 G CA -0.276 44.835 45.100 0.019 0.000 0.891 8 G HN 0.958 nan 8.290 nan 0.000 0.561 9 A N -0.081 122.747 122.820 0.014 0.000 2.498 9 A HA 0.441 4.771 4.320 0.017 0.000 0.239 9 A C 0.431 178.025 177.584 0.016 0.000 1.068 9 A CA 0.148 52.195 52.037 0.016 0.000 0.766 9 A CB 0.192 19.194 19.000 0.002 0.000 1.003 9 A HN 0.563 nan 8.150 nan 0.000 0.497 10 E N 0.284 120.500 120.200 0.026 0.000 2.207 10 E HA 0.566 4.926 4.350 0.017 0.000 0.270 10 E C -1.423 175.197 176.600 0.033 0.000 0.927 10 E CA -0.720 55.694 56.400 0.025 0.000 0.799 10 E CB 2.136 31.848 29.700 0.020 0.000 1.172 10 E HN 0.473 nan 8.360 nan 0.000 0.404 11 L N 2.529 123.775 121.223 0.039 0.000 2.406 11 L HA 0.560 4.910 4.340 0.017 0.000 0.272 11 L C -1.447 175.465 176.870 0.069 0.000 0.980 11 L CA -0.328 54.551 54.840 0.066 0.000 0.831 11 L CB 1.562 43.664 42.059 0.070 0.000 1.253 11 L HN 0.551 nan 8.230 nan 0.000 0.406 12 M N 3.534 123.182 119.600 0.079 0.000 2.484 12 M HA 0.517 5.007 4.480 0.017 0.000 0.289 12 M C -0.901 175.436 176.300 0.061 0.000 1.206 12 M CA -0.532 54.802 55.300 0.057 0.000 0.892 12 M CB 2.141 34.761 32.600 0.034 0.000 1.712 12 M HN 0.447 nan 8.290 nan 0.000 0.462 13 K N 3.796 124.221 120.400 0.042 0.000 2.355 13 K HA 0.392 4.722 4.320 0.017 0.000 0.270 13 K C -2.420 174.196 176.600 0.027 0.000 1.003 13 K CA -0.923 55.384 56.287 0.034 0.000 0.957 13 K CB 0.377 32.889 32.500 0.019 0.000 0.939 13 K HN 0.279 nan 8.250 nan 0.000 0.482 14 P HA 0.039 nan 4.420 nan 0.000 0.269 14 P C 0.351 177.655 177.300 0.006 0.000 1.209 14 P CA 0.483 63.593 63.100 0.017 0.000 0.776 14 P CB 0.869 32.578 31.700 0.015 0.000 0.876 15 G N 0.933 109.735 108.800 0.002 0.000 2.258 15 G HA2 -0.184 3.786 3.960 0.017 0.000 0.233 15 G HA3 -0.184 3.786 3.960 0.017 0.000 0.233 15 G C 0.417 175.311 174.900 -0.011 0.000 1.006 15 G CA 0.232 45.328 45.100 -0.006 0.000 0.620 15 G HN 0.887 nan 8.290 nan 0.000 0.511 16 A N -0.092 122.723 122.820 -0.008 0.000 2.240 16 A HA 0.876 5.206 4.320 0.017 0.000 0.292 16 A C 0.628 178.197 177.584 -0.025 0.000 1.121 16 A CA 0.925 52.953 52.037 -0.016 0.000 0.851 16 A CB 0.825 19.819 19.000 -0.010 0.000 1.167 16 A HN 1.051 nan 8.150 nan 0.000 0.503 17 S N -2.115 113.564 115.700 -0.036 0.000 2.648 17 S HA 0.705 5.185 4.470 0.017 0.000 0.305 17 S C -0.855 173.713 174.600 -0.054 0.000 1.094 17 S CA -0.446 57.722 58.200 -0.053 0.000 0.983 17 S CB 1.653 64.816 63.200 -0.062 0.000 1.101 17 S HN 1.209 nan 8.310 nan 0.000 0.514 18 V N 1.067 120.936 119.914 -0.076 0.000 3.188 18 V HA 0.650 4.780 4.120 0.017 0.000 0.305 18 V C -1.952 174.088 176.094 -0.091 0.000 1.232 18 V CA -0.664 61.593 62.300 -0.071 0.000 1.043 18 V CB 2.341 34.123 31.823 -0.069 0.000 1.068 18 V HN 0.840 nan 8.190 nan 0.000 0.439 19 K N 4.530 124.897 120.400 -0.054 0.000 2.541 19 K HA 0.609 4.939 4.320 0.017 0.000 0.250 19 K C -1.448 175.185 176.600 0.056 0.000 0.950 19 K CA -0.459 55.817 56.287 -0.019 0.000 0.805 19 K CB 2.023 34.523 32.500 -0.000 0.000 1.166 19 K HN 0.570 nan 8.250 nan 0.000 0.430 20 I N 2.471 123.067 120.570 0.044 0.000 2.336 20 I HA 0.215 4.395 4.170 0.017 0.000 0.292 20 I C 0.172 176.417 176.117 0.212 0.000 0.991 20 I CA -0.415 60.949 61.300 0.105 0.000 1.227 20 I CB 1.804 39.841 38.000 0.063 0.000 1.366 20 I HN 0.533 nan 8.210 nan 0.000 0.466 21 S N 4.277 120.069 115.700 0.154 0.000 2.707 21 S HA 0.423 4.903 4.470 0.017 0.000 0.276 21 S C -0.523 174.122 174.600 0.074 0.000 1.179 21 S CA -0.595 57.574 58.200 -0.052 0.000 0.992 21 S CB 1.853 64.926 63.200 -0.211 0.000 1.030 21 S HN 0.772 nan 8.310 nan 0.000 0.554 22 c N 1.896 120.467 118.600 -0.048 0.000 3.027 22 c HA 0.410 4.990 4.570 0.017 0.000 0.350 22 c C -0.614 173.402 174.090 -0.123 0.000 1.042 22 c CA -0.719 55.560 56.329 -0.083 0.000 1.350 22 c CB -0.707 41.673 42.510 -0.217 0.000 1.809 22 c HN 0.918 nan 8.230 nan 0.000 0.513 23 K N 3.699 124.017 120.400 -0.136 0.000 2.150 23 K HA 0.514 4.844 4.320 0.017 0.000 0.261 23 K C 0.337 176.851 176.600 -0.142 0.000 1.127 23 K CA 0.034 56.221 56.287 -0.166 0.000 0.989 23 K CB 0.562 32.975 32.500 -0.145 0.000 1.475 23 K HN 0.791 nan 8.250 nan 0.000 0.391 24 A N 2.715 125.451 122.820 -0.141 0.000 2.316 24 A HA 0.284 4.614 4.320 0.017 0.000 0.311 24 A C -0.364 177.066 177.584 -0.257 0.000 1.339 24 A CA -0.441 51.549 52.037 -0.078 0.000 0.960 24 A CB 0.162 19.246 19.000 0.141 0.000 1.152 24 A HN 0.572 nan 8.150 nan 0.000 0.547 25 S N 1.266 116.825 115.700 -0.235 0.000 2.536 25 S HA 0.837 5.317 4.470 0.017 0.000 0.287 25 S C 0.463 174.905 174.600 -0.265 0.000 1.101 25 S CA -0.062 57.956 58.200 -0.303 0.000 0.950 25 S CB 1.751 64.817 63.200 -0.223 0.000 1.056 25 S HN 2.170 nan 8.310 nan 0.000 0.481 26 G N 0.680 109.298 108.800 -0.304 0.000 2.421 26 G HA2 -0.064 3.906 3.960 0.017 0.000 0.188 26 G HA3 -0.064 3.906 3.960 0.017 0.000 0.188 26 G C -0.297 174.536 174.900 -0.112 0.000 1.001 26 G CA 0.154 45.152 45.100 -0.170 0.000 0.693 26 G HN 1.296 nan 8.290 nan 0.000 0.479 27 Y N -0.138 120.124 120.300 -0.062 0.000 2.876 27 Y HA 0.788 5.347 4.550 0.016 0.000 0.318 27 Y C 0.382 176.373 175.900 0.150 0.000 1.275 27 Y CA -0.631 57.475 58.100 0.011 0.000 1.144 27 Y CB 0.192 38.588 38.460 -0.106 0.000 1.376 27 Y HN 0.012 nan 8.280 nan 0.000 0.589 28 T N 2.247 117.131 114.554 0.551 0.000 3.176 28 T HA 0.084 4.444 4.350 0.017 0.000 0.301 28 T C 0.517 175.593 174.700 0.628 0.000 1.115 28 T CA -0.292 62.061 62.100 0.422 0.000 1.027 28 T CB -0.693 68.366 68.868 0.317 0.000 1.063 28 T HN 0.623 nan 8.240 nan 0.000 0.669 29 F N 3.599 123.643 119.950 0.157 0.000 2.063 29 F HA -0.318 4.219 4.527 0.016 0.000 0.297 29 F C 2.279 178.236 175.800 0.261 0.000 1.099 29 F CA 2.245 60.330 58.000 0.143 0.000 1.220 29 F CB -0.882 38.056 39.000 -0.103 0.000 0.972 29 F HN 0.513 nan 8.300 nan 0.000 0.487 30 S N -0.183 115.601 115.700 0.140 0.000 2.409 30 S HA -0.300 4.180 4.470 0.017 0.000 0.237 30 S C 1.514 176.056 174.600 -0.098 0.000 1.060 30 S CA 1.788 59.971 58.200 -0.029 0.000 1.052 30 S CB -0.658 62.572 63.200 0.050 0.000 0.871 30 S HN 0.571 nan 8.310 nan 0.000 0.465 31 D N -0.468 119.938 120.400 0.009 0.000 2.349 31 D HA 0.151 4.801 4.640 0.017 0.000 0.215 31 D C -0.571 175.538 176.300 -0.318 0.000 1.016 31 D CA 0.549 54.434 54.000 -0.191 0.000 0.870 31 D CB 0.226 40.869 40.800 -0.262 0.000 0.917 31 D HN 0.427 nan 8.370 nan 0.000 0.524 32 Y N -1.132 119.161 120.300 -0.012 0.000 2.492 32 Y HA 0.286 4.847 4.550 0.018 0.000 0.346 32 Y C -0.520 175.391 175.900 0.019 0.000 0.997 32 Y CA -1.489 56.617 58.100 0.010 0.000 1.025 32 Y CB 0.610 39.091 38.460 0.035 0.000 1.263 32 Y HN -0.215 nan 8.280 nan 0.000 0.454 33 W N 3.694 125.100 121.300 0.176 0.000 2.210 33 W HA 0.450 5.120 4.660 0.016 0.000 0.330 33 W C -0.537 176.021 176.519 0.066 0.000 1.334 33 W CA 0.118 57.506 57.345 0.072 0.000 1.227 33 W CB 0.228 29.708 29.460 0.034 0.000 1.178 33 W HN 0.223 nan 8.180 nan 0.000 0.560 34 I N 3.185 123.842 120.570 0.145 0.000 2.389 34 I HA 0.180 4.360 4.170 0.017 0.000 0.288 34 I C 0.158 176.112 176.117 -0.272 0.000 0.999 34 I CA -0.807 60.389 61.300 -0.173 0.000 1.129 34 I CB 1.123 38.963 38.000 -0.267 0.000 1.288 34 I HN 0.408 nan 8.210 nan 0.000 0.444 35 E N 4.388 124.364 120.200 -0.374 0.000 2.292 35 E HA 0.455 4.815 4.350 0.017 0.000 0.258 35 E C -1.649 174.538 176.600 -0.689 0.000 1.115 35 E CA -0.460 55.704 56.400 -0.394 0.000 0.929 35 E CB 1.288 30.872 29.700 -0.194 0.000 1.161 35 E HN 0.354 nan 8.360 nan 0.000 0.453 36 W N 0.272 121.224 121.300 -0.581 0.000 3.042 36 W HA 0.465 5.135 4.660 0.017 0.000 0.337 36 W C -1.305 174.968 176.519 -0.411 0.000 1.086 36 W CA -0.475 56.620 57.345 -0.417 0.000 1.236 36 W CB 1.317 30.590 29.460 -0.312 0.000 1.381 36 W HN 0.144 nan 8.180 nan 0.000 0.472 37 V N 2.889 122.778 119.914 -0.041 0.000 2.864 37 V HA 0.569 4.699 4.120 0.017 0.000 0.314 37 V C -0.616 175.511 176.094 0.056 0.000 1.073 37 V CA -1.448 60.848 62.300 -0.006 0.000 0.956 37 V CB 2.221 34.026 31.823 -0.030 0.000 1.023 37 V HN 0.397 nan 8.190 nan 0.000 0.435 38 K N 2.739 123.120 120.400 -0.032 0.000 2.345 38 K HA 0.626 4.956 4.320 0.017 0.000 0.255 38 K C -1.064 175.524 176.600 -0.022 0.000 0.934 38 K CA -0.585 55.555 56.287 -0.245 0.000 0.801 38 K CB 1.857 34.158 32.500 -0.331 0.000 1.137 38 K HN 0.745 nan 8.250 nan 0.000 0.424 39 Q N 3.845 123.605 119.800 -0.068 0.000 2.325 39 Q HA 0.276 4.626 4.340 0.017 0.000 0.270 39 Q C -1.428 174.586 176.000 0.023 0.000 1.020 39 Q CA -0.750 55.110 55.803 0.096 0.000 0.785 39 Q CB 1.545 30.458 28.738 0.293 0.000 1.259 39 Q HN 0.499 nan 8.270 nan 0.000 0.452 40 R N 5.093 125.661 120.500 0.113 0.000 2.246 40 R HA 0.430 4.780 4.340 0.017 0.000 0.332 40 R C -2.503 173.877 176.300 0.133 0.000 0.974 40 R CA -1.998 54.172 56.100 0.117 0.000 0.837 40 R CB 1.052 31.447 30.300 0.158 0.000 1.145 40 R HN 0.486 nan 8.270 nan 0.000 0.467 41 P HA -0.008 nan 4.420 nan 0.000 0.265 41 P C 0.555 177.911 177.300 0.093 0.000 1.187 41 P CA 0.933 64.084 63.100 0.084 0.000 0.766 41 P CB 0.821 32.561 31.700 0.067 0.000 0.820 42 G N 1.936 110.781 108.800 0.075 0.000 2.454 42 G HA2 -0.345 3.625 3.960 0.017 0.000 0.225 42 G HA3 -0.345 3.625 3.960 0.017 0.000 0.225 42 G C 1.242 176.195 174.900 0.089 0.000 1.138 42 G CA 0.498 45.644 45.100 0.076 0.000 0.667 42 G HN 0.709 nan 8.290 nan 0.000 0.512 43 H N 2.251 121.352 119.070 0.051 0.000 2.582 43 H HA 0.379 4.946 4.556 0.017 0.000 0.269 43 H C 1.636 177.001 175.328 0.061 0.000 0.962 43 H CA 2.315 58.396 56.048 0.055 0.000 1.230 43 H CB 0.249 30.047 29.762 0.059 0.000 1.445 43 H HN 1.756 nan 8.280 nan 0.000 0.528 44 G N 1.200 109.969 108.800 -0.052 0.000 2.542 44 G HA2 -0.245 3.725 3.960 0.017 0.000 0.235 44 G HA3 -0.245 3.725 3.960 0.017 0.000 0.235 44 G C -0.664 174.278 174.900 0.069 0.000 1.286 44 G CA -0.068 44.999 45.100 -0.056 0.000 0.904 44 G HN 0.301 nan 8.290 nan 0.000 0.577 45 L N 1.037 122.294 121.223 0.058 0.000 2.371 45 L HA 0.597 4.947 4.340 0.017 0.000 0.272 45 L C 0.526 177.530 176.870 0.223 0.000 1.124 45 L CA -0.257 54.684 54.840 0.168 0.000 0.816 45 L CB 1.011 43.175 42.059 0.176 0.000 1.129 45 L HN 0.587 nan 8.230 nan 0.000 0.448 46 E N 1.742 122.087 120.200 0.241 0.000 2.256 46 E HA 0.171 4.531 4.350 0.017 0.000 0.268 46 E C -1.717 175.016 176.600 0.222 0.000 0.877 46 E CA -0.709 55.846 56.400 0.257 0.000 0.757 46 E CB 2.492 32.387 29.700 0.324 0.000 1.183 46 E HN 0.477 nan 8.360 nan 0.000 0.418 47 W N 5.582 126.893 121.300 0.018 0.000 2.338 47 W HA 0.231 4.901 4.660 0.016 0.000 0.307 47 W C 0.166 176.684 176.519 -0.002 0.000 1.167 47 W CA -0.398 56.961 57.345 0.022 0.000 1.208 47 W CB 0.521 30.040 29.460 0.099 0.000 1.228 47 W HN 0.551 nan 8.180 nan 0.000 0.499 48 I N 4.363 124.689 120.570 -0.407 0.000 2.272 48 I HA 0.298 4.478 4.170 0.017 0.000 0.235 48 I C 1.357 177.235 176.117 -0.398 0.000 1.071 48 I CA 1.555 62.553 61.300 -0.504 0.000 1.374 48 I CB -1.555 36.217 38.000 -0.381 0.000 1.121 48 I HN 0.610 nan 8.210 nan 0.000 0.420 49 G N 0.401 108.641 108.800 -0.934 0.000 2.325 49 G HA2 0.408 4.378 3.960 0.017 0.000 0.295 49 G HA3 0.408 4.378 3.960 0.017 0.000 0.295 49 G C -1.573 172.833 174.900 -0.823 0.000 1.274 49 G CA -0.252 44.297 45.100 -0.918 0.000 0.857 49 G HN 0.389 nan 8.290 nan 0.000 0.499 50 E N -1.650 118.237 120.200 -0.522 0.000 2.437 50 E HA 0.731 5.091 4.350 0.017 0.000 0.280 50 E C -1.749 174.803 176.600 -0.081 0.000 1.044 50 E CA -1.050 55.151 56.400 -0.332 0.000 0.826 50 E CB 2.516 32.215 29.700 -0.002 0.000 1.358 50 E HN 0.988 nan 8.360 nan 0.000 0.459 51 I N 1.285 121.924 120.570 0.115 0.000 2.722 51 I HA 0.279 4.459 4.170 0.017 0.000 0.292 51 I C -1.955 174.109 176.117 -0.087 0.000 1.267 51 I CA -1.206 60.158 61.300 0.107 0.000 1.036 51 I CB 2.016 40.050 38.000 0.057 0.000 1.281 51 I HN 0.615 nan 8.210 nan 0.000 0.423 52 L N 10.530 131.420 121.223 -0.555 0.000 2.288 52 L HA 0.541 4.891 4.340 0.017 0.000 0.283 52 L C -2.034 174.542 176.870 -0.490 0.000 1.072 52 L CA -1.694 52.614 54.840 -0.887 0.000 0.862 52 L CB 0.555 41.716 42.059 -1.496 0.000 1.245 52 L HN 0.397 nan 8.230 nan 0.000 0.432 53 P HA -0.228 nan 4.420 nan 0.000 0.219 53 P C 1.409 178.536 177.300 -0.289 0.000 1.158 53 P CA 2.110 64.923 63.100 -0.478 0.000 0.895 53 P CB 0.179 31.193 31.700 -1.144 0.000 0.792 54 G N -0.974 107.665 108.800 -0.267 0.000 2.459 54 G HA2 -0.274 3.696 3.960 0.017 0.000 0.217 54 G HA3 -0.274 3.696 3.960 0.017 0.000 0.217 54 G C 1.516 176.351 174.900 -0.109 0.000 1.183 54 G CA 1.571 46.585 45.100 -0.144 0.000 0.776 54 G HN 0.432 nan 8.290 nan 0.000 0.552 55 S N -0.849 114.760 115.700 -0.152 0.000 2.524 55 S HA 0.382 4.862 4.470 0.017 0.000 0.216 55 S C 1.767 176.331 174.600 -0.060 0.000 0.987 55 S CA 0.967 59.109 58.200 -0.097 0.000 0.909 55 S CB 0.261 63.393 63.200 -0.113 0.000 0.781 55 S HN 1.611 nan 8.310 nan 0.000 0.521 56 G N 1.228 109.982 108.800 -0.076 0.000 2.160 56 G HA2 -0.238 3.732 3.960 0.017 0.000 0.244 56 G HA3 -0.238 3.732 3.960 0.017 0.000 0.244 56 G C -0.022 174.890 174.900 0.019 0.000 1.022 56 G CA 0.190 45.285 45.100 -0.008 0.000 0.741 56 G HN 0.579 nan 8.290 nan 0.000 0.508 57 S N 0.547 116.223 115.700 -0.041 0.000 2.537 57 S HA 0.723 5.203 4.470 0.017 0.000 0.275 57 S C 0.468 175.173 174.600 0.175 0.000 1.272 57 S CA 0.359 58.598 58.200 0.064 0.000 1.050 57 S CB 1.566 64.790 63.200 0.039 0.000 0.961 57 S HN 1.070 nan 8.310 nan 0.000 0.496 58 T N 1.005 115.717 114.554 0.264 0.000 2.893 58 T HA 0.570 4.930 4.350 0.017 0.000 0.293 58 T C -0.999 173.808 174.700 0.178 0.000 1.027 58 T CA -1.093 61.149 62.100 0.236 0.000 0.988 58 T CB 1.056 70.057 68.868 0.221 0.000 1.043 58 T HN 0.445 nan 8.240 nan 0.000 0.461 59 N N 1.244 119.973 118.700 0.049 0.000 2.269 59 N HA 0.512 5.262 4.740 0.017 0.000 0.304 59 N C -1.650 173.792 175.510 -0.113 0.000 1.072 59 N CA -0.486 52.614 53.050 0.083 0.000 0.802 59 N CB 2.237 40.806 38.487 0.136 0.000 1.348 59 N HN 0.640 nan 8.380 nan 0.000 0.484 60 Y N -0.505 119.974 120.300 0.298 0.000 2.545 60 Y HA 0.248 4.808 4.550 0.017 0.000 0.348 60 Y C 0.521 176.670 175.900 0.415 0.000 1.002 60 Y CA -0.858 57.418 58.100 0.294 0.000 1.039 60 Y CB 1.325 39.911 38.460 0.211 0.000 1.271 60 Y HN 0.447 nan 8.280 nan 0.000 0.467 61 H N 2.727 122.150 119.070 0.588 0.000 2.615 61 H HA 0.051 4.618 4.556 0.017 0.000 0.363 61 H C 1.008 176.571 175.328 0.393 0.000 1.148 61 H CA 0.612 57.007 56.048 0.578 0.000 1.401 61 H CB 1.353 31.553 29.762 0.729 0.000 1.461 61 H HN 1.010 nan 8.280 nan 0.000 0.588 62 E N 3.678 124.032 120.200 0.255 0.000 2.136 62 E HA -0.270 4.090 4.350 0.017 0.000 0.202 62 E C 1.412 178.117 176.600 0.175 0.000 1.019 62 E CA 1.230 57.739 56.400 0.183 0.000 0.819 62 E CB -0.028 29.723 29.700 0.085 0.000 0.739 62 E HN 0.524 nan 8.360 nan 0.000 0.458 63 R N -0.399 120.245 120.500 0.239 0.000 2.115 63 R HA -0.006 4.344 4.340 0.017 0.000 0.226 63 R C 1.425 177.509 176.300 -0.361 0.000 1.100 63 R CA 0.980 57.001 56.100 -0.132 0.000 0.980 63 R CB -0.165 29.933 30.300 -0.337 0.000 0.875 63 R HN 0.311 nan 8.270 nan 0.000 0.445 64 F N 1.600 121.648 119.950 0.164 0.000 2.653 64 F HA 0.153 4.690 4.527 0.017 0.000 0.304 64 F C 0.588 176.377 175.800 -0.018 0.000 1.092 64 F CA -0.464 57.588 58.000 0.087 0.000 1.279 64 F CB 0.241 39.330 39.000 0.147 0.000 1.044 64 F HN -0.206 nan 8.300 nan 0.000 0.564 65 K N -0.012 120.433 120.400 0.076 0.000 2.379 65 K HA 0.507 4.837 4.320 0.017 0.000 0.284 65 K C 1.082 177.575 176.600 -0.179 0.000 1.044 65 K CA 0.629 56.826 56.287 -0.150 0.000 0.974 65 K CB 0.834 33.301 32.500 -0.056 0.000 0.962 65 K HN 0.277 nan 8.250 nan 0.000 0.474 66 G N 2.913 111.543 108.800 -0.283 0.000 2.284 66 G HA2 -0.356 3.614 3.960 0.017 0.000 0.230 66 G HA3 -0.356 3.614 3.960 0.017 0.000 0.230 66 G C 0.988 175.800 174.900 -0.146 0.000 1.021 66 G CA 0.512 45.499 45.100 -0.187 0.000 0.619 66 G HN 0.645 nan 8.290 nan 0.000 0.510 67 K N 1.424 121.762 120.400 -0.102 0.000 2.323 67 K HA 0.697 5.027 4.320 0.017 0.000 0.197 67 K C 0.941 177.495 176.600 -0.076 0.000 1.043 67 K CA 1.681 57.944 56.287 -0.041 0.000 0.997 67 K CB 0.098 32.627 32.500 0.049 0.000 0.807 67 K HN 1.255 nan 8.250 nan 0.000 0.497 68 A N -0.465 122.259 122.820 -0.160 0.000 2.435 68 A HA 0.717 5.047 4.320 0.017 0.000 0.304 68 A C -1.116 176.164 177.584 -0.506 0.000 1.064 68 A CA -0.638 51.220 52.037 -0.298 0.000 0.727 68 A CB 1.754 20.629 19.000 -0.209 0.000 1.284 68 A HN 0.110 nan 8.150 nan 0.000 0.415 69 T N 1.423 115.662 114.554 -0.527 0.000 2.916 69 T HA 0.654 5.014 4.350 0.017 0.000 0.298 69 T C -1.399 173.028 174.700 -0.455 0.000 1.031 69 T CA -0.023 61.842 62.100 -0.393 0.000 0.993 69 T CB 0.535 69.263 68.868 -0.233 0.000 1.045 69 T HN 0.357 nan 8.240 nan 0.000 0.454 70 F N 1.837 121.867 119.950 0.133 0.000 2.522 70 F HA 0.755 5.291 4.527 0.017 0.000 0.324 70 F C 0.877 176.722 175.800 0.075 0.000 1.077 70 F CA -0.726 57.284 58.000 0.016 0.000 0.944 70 F CB 2.131 41.125 39.000 -0.011 0.000 1.175 70 F HN 0.531 nan 8.300 nan 0.000 0.468 71 T N -0.522 114.222 114.554 0.316 0.000 2.883 71 T HA 0.934 5.294 4.350 0.017 0.000 0.296 71 T C -1.222 173.688 174.700 0.350 0.000 1.117 71 T CA -1.103 61.153 62.100 0.260 0.000 1.006 71 T CB 2.011 70.981 68.868 0.170 0.000 1.191 71 T HN 0.883 nan 8.240 nan 0.000 0.508 72 A N 0.887 123.894 122.820 0.312 0.000 2.517 72 A HA 0.676 5.006 4.320 0.017 0.000 0.297 72 A C -1.818 175.980 177.584 0.357 0.000 1.050 72 A CA -0.742 51.522 52.037 0.379 0.000 0.694 72 A CB 1.748 20.900 19.000 0.253 0.000 1.277 72 A HN 0.833 nan 8.150 nan 0.000 0.400 73 D N 2.168 122.812 120.400 0.406 0.000 2.460 73 D HA 0.382 5.032 4.640 0.017 0.000 0.232 73 D C 1.284 177.731 176.300 0.244 0.000 1.079 73 D CA 0.323 54.493 54.000 0.284 0.000 0.864 73 D CB 0.964 41.926 40.800 0.270 0.000 1.048 73 D HN 0.416 nan 8.370 nan 0.000 0.523 74 T N 0.662 115.390 114.554 0.290 0.000 2.822 74 T HA -0.213 4.147 4.350 0.017 0.000 0.270 74 T C 1.718 176.461 174.700 0.071 0.000 1.064 74 T CA 1.631 63.907 62.100 0.292 0.000 1.131 74 T CB -0.245 68.758 68.868 0.226 0.000 0.858 74 T HN 0.421 nan 8.240 nan 0.000 0.483 75 S N 1.686 117.406 115.700 0.033 0.000 2.458 75 S HA 0.029 4.509 4.470 0.017 0.000 0.223 75 S C 2.052 176.605 174.600 -0.078 0.000 1.019 75 S CA 0.455 58.645 58.200 -0.016 0.000 0.937 75 S CB -0.297 62.908 63.200 0.009 0.000 0.788 75 S HN 0.637 nan 8.310 nan 0.000 0.511 76 S N 0.535 116.177 115.700 -0.097 0.000 2.540 76 S HA 0.321 4.802 4.470 0.017 0.000 0.218 76 S C 0.498 174.902 174.600 -0.327 0.000 0.977 76 S CA 0.100 58.211 58.200 -0.148 0.000 0.918 76 S CB -0.280 62.882 63.200 -0.064 0.000 0.806 76 S HN 0.375 nan 8.310 nan 0.000 0.496 77 S N 1.270 116.621 115.700 -0.581 0.000 3.706 77 S HA -0.126 4.354 4.470 0.017 0.000 0.363 77 S C 0.043 174.032 174.600 -1.019 0.000 0.999 77 S CA 0.879 58.215 58.200 -1.440 0.000 1.143 77 S CB -2.340 60.198 63.200 -1.104 0.000 0.902 77 S HN 0.770 nan 8.310 nan 0.000 0.476 78 T N 1.219 115.495 114.554 -0.464 0.000 2.918 78 T HA 0.808 5.168 4.350 0.017 0.000 0.286 78 T C 0.086 174.829 174.700 0.072 0.000 1.026 78 T CA -0.035 61.924 62.100 -0.234 0.000 1.031 78 T CB 1.998 70.702 68.868 -0.273 0.000 1.046 78 T HN 0.669 nan 8.240 nan 0.000 0.479 79 A N 1.809 124.636 122.820 0.012 0.000 2.435 79 A HA 0.835 5.165 4.320 0.017 0.000 0.304 79 A C -1.892 175.759 177.584 0.113 0.000 1.064 79 A CA -0.761 51.429 52.037 0.256 0.000 0.727 79 A CB 1.087 20.313 19.000 0.376 0.000 1.284 79 A HN 0.793 nan 8.150 nan 0.000 0.415 80 Y N 0.223 120.718 120.300 0.324 0.000 2.477 80 Y HA 0.664 5.224 4.550 0.017 0.000 0.347 80 Y C 0.005 175.836 175.900 -0.115 0.000 0.981 80 Y CA -0.559 57.628 58.100 0.146 0.000 1.033 80 Y CB 2.482 40.989 38.460 0.078 0.000 1.245 80 Y HN 0.792 nan 8.280 nan 0.000 0.455 81 M N 2.939 122.354 119.600 -0.309 0.000 2.456 81 M HA 0.489 4.979 4.480 0.017 0.000 0.324 81 M C -1.594 174.536 176.300 -0.283 0.000 1.124 81 M CA -0.557 54.467 55.300 -0.461 0.000 0.959 81 M CB 2.087 34.108 32.600 -0.965 0.000 1.692 81 M HN 0.810 nan 8.290 nan 0.000 0.444 82 Q N 4.479 124.114 119.800 -0.276 0.000 2.331 82 Q HA 0.545 4.896 4.340 0.017 0.000 0.267 82 Q C -2.028 173.829 176.000 -0.239 0.000 1.006 82 Q CA -0.669 55.005 55.803 -0.215 0.000 0.818 82 Q CB 1.670 30.309 28.738 -0.166 0.000 1.276 82 Q HN 0.806 nan 8.270 nan 0.000 0.450 83 L N 3.878 124.978 121.223 -0.206 0.000 2.296 83 L HA 0.489 4.840 4.340 0.017 0.000 0.286 83 L C -0.482 176.319 176.870 -0.115 0.000 1.023 83 L CA -0.928 53.812 54.840 -0.166 0.000 0.812 83 L CB 1.386 43.335 42.059 -0.182 0.000 1.223 83 L HN 0.646 nan 8.230 nan 0.000 0.421 84 N N 1.332 119.977 118.700 -0.093 0.000 2.456 84 N HA 0.186 4.936 4.740 0.017 0.000 0.288 84 N C 0.136 175.616 175.510 -0.048 0.000 1.059 84 N CA -0.243 52.761 53.050 -0.075 0.000 0.946 84 N CB 1.679 40.115 38.487 -0.085 0.000 1.150 84 N HN 0.545 nan 8.380 nan 0.000 0.479 85 S N -0.042 115.633 115.700 -0.041 0.000 3.628 85 S HA -0.182 4.298 4.470 0.017 0.000 0.373 85 S C 0.368 174.961 174.600 -0.012 0.000 0.968 85 S CA 0.051 58.235 58.200 -0.026 0.000 1.215 85 S CB -1.748 61.434 63.200 -0.029 0.000 0.912 85 S HN 0.464 nan 8.310 nan 0.000 0.495 86 L N 1.486 122.704 121.223 -0.009 0.000 2.559 86 L HA 0.133 4.484 4.340 0.017 0.000 0.282 86 L C 1.407 178.290 176.870 0.022 0.000 1.232 86 L CA 0.734 55.581 54.840 0.010 0.000 0.885 86 L CB 0.064 42.129 42.059 0.010 0.000 1.131 86 L HN 0.625 nan 8.230 nan 0.000 0.498 87 T N -2.141 112.435 114.554 0.037 0.000 2.718 87 T HA 0.289 4.649 4.350 0.017 0.000 0.267 87 T C 1.051 175.785 174.700 0.056 0.000 0.957 87 T CA -0.122 62.000 62.100 0.037 0.000 1.025 87 T CB 1.226 70.110 68.868 0.027 0.000 1.355 87 T HN 0.538 nan 8.240 nan 0.000 0.572 88 S N 0.095 115.827 115.700 0.053 0.000 2.383 88 S HA -0.071 4.410 4.470 0.017 0.000 0.227 88 S C 1.289 175.938 174.600 0.081 0.000 1.026 88 S CA 0.847 59.088 58.200 0.068 0.000 0.981 88 S CB -0.778 62.454 63.200 0.052 0.000 0.818 88 S HN 0.767 nan 8.310 nan 0.000 0.472 89 E N 1.437 121.678 120.200 0.069 0.000 2.485 89 E HA 0.104 4.464 4.350 0.017 0.000 0.194 89 E C 0.184 176.851 176.600 0.112 0.000 1.098 89 E CA 0.386 56.830 56.400 0.072 0.000 0.878 89 E CB -0.207 29.519 29.700 0.042 0.000 0.939 89 E HN 0.484 nan 8.360 nan 0.000 0.503 90 D N -0.645 119.837 120.400 0.137 0.000 2.369 90 D HA 0.071 4.722 4.640 0.017 0.000 0.211 90 D C -0.271 176.177 176.300 0.248 0.000 1.077 90 D CA 0.109 54.237 54.000 0.212 0.000 0.842 90 D CB 0.372 41.272 40.800 0.167 0.000 0.947 90 D HN -0.109 nan 8.370 nan 0.000 0.509 91 S N 0.423 116.230 115.700 0.178 0.000 2.533 91 S HA 0.550 5.030 4.470 0.017 0.000 0.282 91 S C 0.622 175.310 174.600 0.147 0.000 1.304 91 S CA 0.178 58.481 58.200 0.172 0.000 1.063 91 S CB 1.080 64.365 63.200 0.143 0.000 0.881 91 S HN 0.371 nan 8.310 nan 0.000 0.493 92 G N 1.312 110.195 108.800 0.138 0.000 2.325 92 G HA2 0.400 4.370 3.960 0.017 0.000 0.295 92 G HA3 0.400 4.370 3.960 0.017 0.000 0.295 92 G C -1.849 173.015 174.900 -0.060 0.000 1.274 92 G CA -0.678 44.418 45.100 -0.008 0.000 0.857 92 G HN 0.637 nan 8.290 nan 0.000 0.499 93 V N 0.534 120.301 119.914 -0.246 0.000 2.448 93 V HA 0.591 4.721 4.120 0.017 0.000 0.295 93 V C -1.252 174.488 176.094 -0.591 0.000 1.025 93 V CA -0.650 61.461 62.300 -0.315 0.000 0.859 93 V CB 1.084 32.708 31.823 -0.331 0.000 0.988 93 V HN 0.571 nan 8.190 nan 0.000 0.431 94 Y N 3.845 123.992 120.300 -0.254 0.000 2.331 94 Y HA 0.633 5.193 4.550 0.017 0.000 0.338 94 Y C -0.459 175.331 175.900 -0.182 0.000 0.992 94 Y CA -0.666 57.371 58.100 -0.105 0.000 1.121 94 Y CB 1.412 39.905 38.460 0.054 0.000 1.184 94 Y HN 0.531 nan 8.280 nan 0.000 0.469 95 Y N 2.077 122.475 120.300 0.164 0.000 2.377 95 Y HA 0.524 5.082 4.550 0.014 0.000 0.339 95 Y C 0.207 175.977 175.900 -0.216 0.000 1.011 95 Y CA -1.421 56.700 58.100 0.035 0.000 1.093 95 Y CB 1.182 39.690 38.460 0.080 0.000 1.201 95 Y HN 0.697 nan 8.280 nan 0.000 0.455 96 c N 3.727 122.150 118.600 -0.295 0.000 2.397 96 c HA 1.003 5.583 4.570 0.017 0.000 0.343 96 c C -0.479 173.237 174.090 -0.624 0.000 1.188 96 c CA -1.129 54.690 56.329 -0.851 0.000 1.992 96 c CB -0.218 41.519 42.510 -1.289 0.000 2.358 96 c HN 0.867 nan 8.230 nan 0.000 0.518 97 L N -0.941 119.833 121.223 -0.749 0.000 2.720 97 L HA 0.698 5.048 4.340 0.017 0.000 0.261 97 L C -0.958 175.582 176.870 -0.551 0.000 1.046 97 L CA -0.611 53.830 54.840 -0.664 0.000 0.886 97 L CB 1.274 42.590 42.059 -1.239 0.000 1.493 97 L HN 0.698 nan 8.230 nan 0.000 0.407 98 H N -0.292 118.700 119.070 -0.130 0.000 2.621 98 H HA 0.798 5.364 4.556 0.016 0.000 0.360 98 H C -0.545 174.777 175.328 -0.009 0.000 1.163 98 H CA -0.387 55.655 56.048 -0.011 0.000 1.194 98 H CB 2.451 32.292 29.762 0.133 0.000 1.649 98 H HN 0.976 nan 8.280 nan 0.000 0.532 99 G N 2.382 111.263 108.800 0.134 0.000 4.101 99 G HA2 0.162 4.132 3.960 0.017 0.000 0.262 99 G HA3 0.162 4.132 3.960 0.017 0.000 0.262 99 G C -0.701 174.145 174.900 -0.091 0.000 1.181 99 G CA -0.708 44.407 45.100 0.026 0.000 0.640 99 G HN 0.640 nan 8.290 nan 0.000 0.467 100 N N -1.755 116.847 118.700 -0.163 0.000 2.966 100 N HA 0.476 5.226 4.740 0.017 0.000 0.314 100 N C 0.049 175.367 175.510 -0.320 0.000 1.397 100 N CA -1.186 51.685 53.050 -0.297 0.000 0.776 100 N CB 0.959 39.313 38.487 -0.222 0.000 1.576 100 N HN -0.104 nan 8.380 nan 0.000 0.592 101 Y N -1.305 118.911 120.300 -0.141 0.000 2.490 101 Y HA 0.214 4.774 4.550 0.016 0.000 0.281 101 Y C 0.327 176.125 175.900 -0.169 0.000 1.174 101 Y CA 0.119 58.148 58.100 -0.118 0.000 1.295 101 Y CB -0.075 38.341 38.460 -0.073 0.000 1.062 101 Y HN 0.597 nan 8.280 nan 0.000 0.522 102 D N -1.267 118.994 120.400 -0.232 0.000 2.379 102 D HA 0.117 4.767 4.640 0.017 0.000 0.218 102 D C -0.385 175.750 176.300 -0.275 0.000 1.006 102 D CA 0.736 54.559 54.000 -0.295 0.000 0.893 102 D CB 0.413 40.960 40.800 -0.421 0.000 1.019 102 D HN 0.135 nan 8.370 nan 0.000 0.503 103 F N -0.725 119.116 119.950 -0.181 0.000 2.711 103 F HA 0.452 4.989 4.527 0.016 0.000 0.313 103 F C -0.973 174.772 175.800 -0.092 0.000 1.141 103 F CA -1.214 56.683 58.000 -0.173 0.000 0.941 103 F CB 1.007 39.815 39.000 -0.322 0.000 1.349 103 F HN -0.272 nan 8.300 nan 0.000 0.464 104 D N -1.594 118.948 120.400 0.236 0.000 2.704 104 D HA 0.213 4.863 4.640 0.017 0.000 0.291 104 D C 0.273 176.772 176.300 0.332 0.000 1.610 104 D CA -0.187 53.959 54.000 0.244 0.000 0.807 104 D CB -0.172 40.726 40.800 0.163 0.000 1.233 104 D HN 0.933 nan 8.370 nan 0.000 0.445 105 G N 0.442 109.431 108.800 0.315 0.000 2.380 105 G HA2 0.306 4.276 3.960 0.017 0.000 0.242 105 G HA3 0.306 4.276 3.960 0.017 0.000 0.242 105 G C -0.513 174.603 174.900 0.360 0.000 1.298 105 G CA -0.258 45.013 45.100 0.284 0.000 0.878 105 G HN -0.009 nan 8.290 nan 0.000 0.542 106 W N 0.568 121.858 121.300 -0.017 0.000 2.390 106 W HA 0.640 5.313 4.660 0.021 0.000 0.362 106 W C 0.728 177.228 176.519 -0.031 0.000 1.206 106 W CA -0.504 56.808 57.345 -0.055 0.000 1.355 106 W CB 0.967 30.374 29.460 -0.088 0.000 1.278 106 W HN 0.739 nan 8.180 nan 0.000 0.653 107 G N -0.034 108.890 108.800 0.207 0.000 2.535 107 G HA2 0.312 4.282 3.960 0.017 0.000 0.303 107 G HA3 0.312 4.282 3.960 0.017 0.000 0.303 107 G C -0.017 175.052 174.900 0.281 0.000 1.237 107 G CA -0.314 44.873 45.100 0.146 0.000 0.986 107 G HN 0.378 nan 8.290 nan 0.000 0.494 108 Q N -0.906 119.014 119.800 0.201 0.000 2.398 108 Q HA 0.354 4.704 4.340 0.017 0.000 0.204 108 Q C 0.914 177.054 176.000 0.234 0.000 0.932 108 Q CA 1.107 57.047 55.803 0.228 0.000 0.916 108 Q CB -0.138 28.670 28.738 0.117 0.000 1.024 108 Q HN 1.538 nan 8.270 nan 0.000 0.504 109 G N -1.006 107.855 108.800 0.102 0.000 2.617 109 G HA2 -0.059 3.911 3.960 0.017 0.000 0.686 109 G HA3 -0.059 3.911 3.960 0.017 0.000 0.686 109 G C -0.941 173.925 174.900 -0.058 0.000 1.214 109 G CA -0.445 44.550 45.100 -0.174 0.000 0.796 109 G HN 0.056 nan 8.290 nan 0.000 0.654 110 T N 2.178 116.707 114.554 -0.041 0.000 2.815 110 T HA 0.679 5.039 4.350 0.017 0.000 0.289 110 T C 0.490 175.223 174.700 0.056 0.000 1.000 110 T CA -0.041 62.082 62.100 0.038 0.000 0.958 110 T CB 1.424 70.350 68.868 0.096 0.000 0.944 110 T HN 0.790 nan 8.240 nan 0.000 0.442 111 T N 3.601 118.176 114.554 0.035 0.000 2.913 111 T HA 0.620 4.980 4.350 0.017 0.000 0.287 111 T C -0.608 174.146 174.700 0.089 0.000 1.008 111 T CA -0.648 61.484 62.100 0.054 0.000 1.067 111 T CB 0.840 69.718 68.868 0.018 0.000 0.996 111 T HN 0.364 nan 8.240 nan 0.000 0.513 112 L N 2.018 123.318 121.223 0.129 0.000 2.476 112 L HA 0.562 4.912 4.340 0.017 0.000 0.269 112 L C -0.876 176.068 176.870 0.123 0.000 0.965 112 L CA -0.223 54.690 54.840 0.122 0.000 0.845 112 L CB 1.870 44.022 42.059 0.154 0.000 1.259 112 L HN 0.659 nan 8.230 nan 0.000 0.403 113 T N 4.300 118.913 114.554 0.100 0.000 2.792 113 T HA 0.618 4.978 4.350 0.017 0.000 0.280 113 T C -0.627 174.155 174.700 0.137 0.000 0.990 113 T CA -0.461 61.716 62.100 0.128 0.000 0.960 113 T CB 1.675 70.604 68.868 0.102 0.000 0.939 113 T HN 0.359 nan 8.240 nan 0.000 0.439 114 V N 4.359 124.359 119.914 0.145 0.000 2.311 114 V HA 0.641 4.771 4.120 0.017 0.000 0.275 114 V C -0.159 176.020 176.094 0.141 0.000 1.022 114 V CA -0.455 61.917 62.300 0.120 0.000 0.830 114 V CB 0.424 32.302 31.823 0.091 0.000 1.012 114 V HN 1.121 nan 8.190 nan 0.000 0.452 115 S N 1.888 117.683 115.700 0.158 0.000 2.537 115 S HA 0.323 4.803 4.470 0.017 0.000 0.271 115 S C 0.433 175.079 174.600 0.077 0.000 1.148 115 S CA -0.127 58.148 58.200 0.126 0.000 0.868 115 S CB 1.761 65.099 63.200 0.229 0.000 1.115 115 S HN 0.651 nan 8.310 nan 0.000 0.461 116 S N 0.611 116.307 115.700 -0.005 0.000 2.562 116 S HA 0.389 4.869 4.470 0.017 0.000 0.221 116 S C 1.057 175.607 174.600 -0.084 0.000 0.975 116 S CA 0.093 58.275 58.200 -0.030 0.000 0.918 116 S CB -0.521 62.654 63.200 -0.041 0.000 0.772 116 S HN 1.270 nan 8.310 nan 0.000 0.531 117 A N 1.879 124.578 122.820 -0.202 0.000 2.346 117 A HA 0.471 4.801 4.320 0.017 0.000 0.255 117 A C 0.285 177.754 177.584 -0.191 0.000 1.113 117 A CA -0.273 51.526 52.037 -0.397 0.000 0.798 117 A CB 0.190 18.588 19.000 -1.004 0.000 1.073 117 A HN 0.480 nan 8.150 nan 0.000 0.502 118 K N -0.562 119.751 120.400 -0.145 0.000 2.259 118 K HA 0.423 4.753 4.320 0.017 0.000 0.249 118 K C -0.900 175.825 176.600 0.210 0.000 0.942 118 K CA -0.419 55.898 56.287 0.051 0.000 0.816 118 K CB 1.336 33.841 32.500 0.009 0.000 1.155 118 K HN 0.595 nan 8.250 nan 0.000 0.428 119 T N 3.013 117.717 114.554 0.251 0.000 2.771 119 T HA 0.057 4.417 4.350 0.017 0.000 0.277 119 T C -0.470 174.378 174.700 0.246 0.000 0.919 119 T CA 0.118 62.404 62.100 0.311 0.000 1.163 119 T CB -0.048 68.953 68.868 0.222 0.000 0.876 119 T HN 0.456 nan 8.240 nan 0.000 0.545 120 T N 7.310 122.032 114.554 0.280 0.000 2.743 120 T HA 0.363 4.723 4.350 0.017 0.000 0.293 120 T C -2.244 172.575 174.700 0.198 0.000 0.945 120 T CA -1.493 60.717 62.100 0.184 0.000 1.030 120 T CB 0.986 69.935 68.868 0.135 0.000 0.912 120 T HN 0.264 nan 8.240 nan 0.000 0.483 121 P HA 0.259 nan 4.420 nan 0.000 0.272 121 P C -2.490 174.827 177.300 0.028 0.000 1.223 121 P CA -1.467 61.707 63.100 0.123 0.000 0.784 121 P CB -0.238 31.521 31.700 0.098 0.000 0.923 122 P HA 0.224 nan 4.420 nan 0.000 0.283 122 P C -0.808 176.420 177.300 -0.120 0.000 1.271 122 P CA -0.386 62.667 63.100 -0.078 0.000 0.841 122 P CB 0.938 32.531 31.700 -0.179 0.000 1.122 123 S N -0.204 115.387 115.700 -0.182 0.000 2.578 123 S HA 0.452 4.932 4.470 0.017 0.000 0.283 123 S C -0.208 174.077 174.600 -0.526 0.000 1.195 123 S CA -0.569 57.410 58.200 -0.367 0.000 1.050 123 S CB 0.814 63.779 63.200 -0.391 0.000 1.012 123 S HN 0.230 nan 8.310 nan 0.000 0.511 124 V N 3.764 123.346 119.914 -0.553 0.000 2.380 124 V HA 0.325 4.455 4.120 0.017 0.000 0.286 124 V C -1.664 174.234 176.094 -0.326 0.000 1.015 124 V CA -0.653 61.411 62.300 -0.392 0.000 0.834 124 V CB 0.594 32.286 31.823 -0.218 0.000 1.009 124 V HN 0.795 nan 8.190 nan 0.000 0.428 125 Y N 6.575 126.880 120.300 0.008 0.000 2.353 125 Y HA 0.469 5.029 4.550 0.016 0.000 0.340 125 Y C -1.893 174.026 175.900 0.031 0.000 0.972 125 Y CA -3.579 54.532 58.100 0.019 0.000 1.157 125 Y CB 1.095 39.571 38.460 0.027 0.000 1.157 125 Y HN 0.422 nan 8.280 nan 0.000 0.495 126 P HA 0.109 nan 4.420 nan 0.000 0.268 126 P C -0.851 176.539 177.300 0.149 0.000 1.205 126 P CA 0.123 63.309 63.100 0.144 0.000 0.771 126 P CB 1.325 33.092 31.700 0.112 0.000 0.858 127 L N 2.382 123.703 121.223 0.164 0.000 2.319 127 L HA 0.706 5.056 4.340 0.017 0.000 0.281 127 L C 0.235 177.175 176.870 0.118 0.000 1.005 127 L CA -0.665 54.253 54.840 0.130 0.000 0.828 127 L CB 1.706 43.847 42.059 0.137 0.000 1.227 127 L HN 0.394 nan 8.230 nan 0.000 0.415 128 A N 4.008 126.877 122.820 0.082 0.000 2.414 128 A HA 0.811 5.141 4.320 0.017 0.000 0.306 128 A C -1.772 175.838 177.584 0.044 0.000 1.054 128 A CA -0.937 51.140 52.037 0.066 0.000 0.724 128 A CB 1.313 20.351 19.000 0.064 0.000 1.267 128 A HN 0.625 nan 8.150 nan 0.000 0.418 129 P HA 0.087 nan 4.420 nan 0.000 0.217 129 P C 1.302 178.612 177.300 0.018 0.000 1.154 129 P CA 1.673 64.787 63.100 0.023 0.000 0.841 129 P CB 0.152 31.862 31.700 0.017 0.000 0.788 130 G N 0.605 109.416 108.800 0.018 0.000 5.452 130 G HA2 -0.297 3.673 3.960 0.017 0.000 0.310 130 G HA3 -0.297 3.673 3.960 0.017 0.000 0.310 130 G C 0.534 175.440 174.900 0.010 0.000 1.392 130 G CA 0.530 45.639 45.100 0.014 0.000 0.942 130 G HN 0.496 nan 8.290 nan 0.000 0.776 131 S N 2.125 117.830 115.700 0.009 0.000 4.183 131 S HA 0.601 5.081 4.470 0.017 0.000 0.195 131 S C 0.623 175.227 174.600 0.006 0.000 1.421 131 S CA 0.665 58.869 58.200 0.007 0.000 0.920 131 S CB 0.830 64.034 63.200 0.005 0.000 1.525 131 S HN 1.721 nan 8.310 nan 0.000 0.447 132 A N 2.027 124.851 122.820 0.007 0.000 2.901 132 A HA 0.443 4.773 4.320 0.017 0.000 0.289 132 A C 0.810 178.397 177.584 0.004 0.000 1.779 132 A CA -0.218 51.822 52.037 0.005 0.000 1.352 132 A CB -0.855 18.149 19.000 0.005 0.000 1.008 132 A HN 0.843 nan 8.150 nan 0.000 0.596 133 A N 3.922 126.744 122.820 0.004 0.000 2.444 133 A HA 0.482 4.812 4.320 0.017 0.000 0.332 133 A C 0.299 177.885 177.584 0.003 0.000 1.430 133 A CA -0.676 51.363 52.037 0.003 0.000 0.975 133 A CB 0.139 19.140 19.000 0.003 0.000 1.147 133 A HN 0.709 nan 8.150 nan 0.000 0.524 134 Q N 2.089 121.890 119.800 0.002 0.000 2.339 134 Q HA -0.021 4.329 4.340 0.017 0.000 0.308 134 Q C 1.376 177.376 176.000 0.001 0.000 1.097 134 Q CA 1.086 56.889 55.803 0.001 0.000 1.007 134 Q CB -0.086 28.652 28.738 -0.000 0.000 1.051 134 Q HN 0.876 nan 8.270 nan 0.000 0.381 135 T N 0.459 115.013 114.554 0.001 0.000 2.809 135 T HA -0.037 4.323 4.350 0.017 0.000 0.260 135 T C 0.326 175.026 174.700 0.001 0.000 1.039 135 T CA 1.186 63.287 62.100 0.002 0.000 1.141 135 T CB 0.180 69.050 68.868 0.004 0.000 0.869 135 T HN 0.617 nan 8.240 nan 0.000 0.437 136 N N -0.546 118.153 118.700 -0.001 0.000 3.378 136 N HA 0.372 5.122 4.740 0.017 0.000 0.294 136 N C -1.319 174.188 175.510 -0.005 0.000 1.544 136 N CA -0.820 52.228 53.050 -0.003 0.000 0.872 136 N CB 0.905 39.389 38.487 -0.004 0.000 1.670 136 N HN -0.085 nan 8.380 nan 0.000 0.551 137 S N 0.289 115.985 115.700 -0.007 0.000 3.324 137 S HA 0.299 4.779 4.470 0.017 0.000 0.229 137 S C -0.628 173.964 174.600 -0.013 0.000 1.417 137 S CA 0.068 58.263 58.200 -0.008 0.000 1.211 137 S CB -0.868 62.327 63.200 -0.007 0.000 1.157 137 S HN 0.303 nan 8.310 nan 0.000 0.491 138 M N 2.155 121.746 119.600 -0.015 0.000 2.124 138 M HA 0.387 4.877 4.480 0.017 0.000 0.280 138 M C -1.027 175.258 176.300 -0.025 0.000 0.954 138 M CA -0.509 54.777 55.300 -0.024 0.000 0.958 138 M CB 1.812 34.398 32.600 -0.023 0.000 1.611 138 M HN 0.136 nan 8.290 nan 0.000 0.449 139 V N 4.900 124.795 119.914 -0.031 0.000 2.439 139 V HA 0.704 4.834 4.120 0.017 0.000 0.282 139 V C -0.513 175.549 176.094 -0.054 0.000 1.039 139 V CA 0.094 62.375 62.300 -0.030 0.000 0.913 139 V CB 1.687 33.498 31.823 -0.021 0.000 0.983 139 V HN 0.890 nan 8.190 nan 0.000 0.460 140 T N 8.569 123.095 114.554 -0.047 0.000 2.824 140 T HA 0.749 5.109 4.350 0.017 0.000 0.280 140 T C -0.803 173.871 174.700 -0.044 0.000 0.995 140 T CA -0.218 61.841 62.100 -0.068 0.000 1.009 140 T CB 0.947 69.793 68.868 -0.036 0.000 0.955 140 T HN 0.629 nan 8.240 nan 0.000 0.452 141 L N 1.069 122.249 121.223 -0.072 0.000 2.493 141 L HA 0.906 5.256 4.340 0.017 0.000 0.265 141 L C 0.171 177.070 176.870 0.049 0.000 0.954 141 L CA -0.912 53.935 54.840 0.013 0.000 0.844 141 L CB 1.809 43.895 42.059 0.045 0.000 1.302 141 L HN 0.747 nan 8.230 nan 0.000 0.405 142 G N -0.086 108.839 108.800 0.209 0.000 3.211 142 G HA2 0.711 4.681 3.960 0.017 0.000 0.262 142 G HA3 0.711 4.681 3.960 0.017 0.000 0.262 142 G C -1.576 173.634 174.900 0.517 0.000 1.352 142 G CA -0.763 44.604 45.100 0.446 0.000 1.004 142 G HN 0.653 nan 8.290 nan 0.000 0.559 143 c N -0.473 118.406 118.600 0.464 0.000 2.396 143 c HA 0.575 5.155 4.570 0.017 0.000 0.321 143 c C -0.482 173.709 174.090 0.169 0.000 1.233 143 c CA -0.530 55.917 56.329 0.196 0.000 1.440 143 c CB 0.529 43.010 42.510 -0.049 0.000 2.110 143 c HN 0.633 nan 8.230 nan 0.000 0.473 144 L N 5.674 126.987 121.223 0.149 0.000 2.255 144 L HA 0.644 4.994 4.340 0.017 0.000 0.289 144 L C -0.034 176.876 176.870 0.067 0.000 1.046 144 L CA 0.252 55.183 54.840 0.151 0.000 0.816 144 L CB 0.953 43.148 42.059 0.226 0.000 1.197 144 L HN 0.599 nan 8.230 nan 0.000 0.427 145 V N 4.207 124.145 119.914 0.041 0.000 2.347 145 V HA 0.618 4.748 4.120 0.017 0.000 0.280 145 V C -0.564 175.578 176.094 0.080 0.000 1.021 145 V CA -0.498 61.775 62.300 -0.046 0.000 0.847 145 V CB 1.252 32.998 31.823 -0.130 0.000 0.990 145 V HN 0.884 nan 8.190 nan 0.000 0.444 146 K N 4.374 124.787 120.400 0.022 0.000 2.371 146 K HA 0.718 5.048 4.320 0.017 0.000 0.251 146 K C 0.639 177.310 176.600 0.118 0.000 0.934 146 K CA -0.009 56.349 56.287 0.118 0.000 0.798 146 K CB 1.729 34.321 32.500 0.152 0.000 1.204 146 K HN 1.630 nan 8.250 nan 0.000 0.427 147 G N 2.389 111.275 108.800 0.144 0.000 2.147 147 G HA2 -0.273 3.697 3.960 0.017 0.000 0.244 147 G HA3 -0.273 3.697 3.960 0.017 0.000 0.244 147 G C -0.527 174.449 174.900 0.126 0.000 1.005 147 G CA 0.848 46.002 45.100 0.091 0.000 0.713 147 G HN 0.608 nan 8.290 nan 0.000 0.515 148 Y N -1.410 118.879 120.300 -0.017 0.000 2.354 148 Y HA 0.846 5.405 4.550 0.015 0.000 0.322 148 Y C -0.270 175.713 175.900 0.139 0.000 1.253 148 Y CA -3.246 54.812 58.100 -0.070 0.000 1.272 148 Y CB 0.950 39.188 38.460 -0.371 0.000 1.255 148 Y HN 0.330 nan 8.280 nan 0.000 0.500 149 F N 3.577 123.568 119.950 0.068 0.000 2.628 149 F HA 0.616 5.154 4.527 0.018 0.000 0.309 149 F C -2.767 173.253 175.800 0.365 0.000 1.108 149 F CA -2.536 55.522 58.000 0.097 0.000 0.971 149 F CB 2.273 41.263 39.000 -0.018 0.000 1.279 149 F HN 0.474 nan 8.300 nan 0.000 0.441 150 P HA 0.129 nan 4.420 nan 0.000 0.307 150 P C -0.880 176.505 177.300 0.142 0.000 1.306 150 P CA -0.142 62.530 63.100 -0.712 0.000 0.742 150 P CB 0.858 32.102 31.700 -0.759 0.000 1.349 151 E N 0.067 120.269 120.200 0.004 0.000 2.349 151 E HA 0.288 4.648 4.350 0.017 0.000 0.265 151 E C -1.689 174.954 176.600 0.072 0.000 1.064 151 E CA -1.066 55.351 56.400 0.028 0.000 0.886 151 E CB 0.273 29.755 29.700 -0.364 0.000 1.036 151 E HN 0.447 nan 8.360 nan 0.000 0.413 152 P HA 0.428 nan 4.420 nan 0.000 0.309 152 P C -1.025 176.374 177.300 0.166 0.000 1.302 152 P CA -0.617 62.559 63.100 0.128 0.000 0.835 152 P CB 1.526 33.244 31.700 0.029 0.000 1.324 153 V N -0.616 119.303 119.914 0.010 0.000 3.001 153 V HA 0.584 4.714 4.120 0.017 0.000 0.314 153 V C -0.553 175.493 176.094 -0.080 0.000 1.099 153 V CA -0.469 61.747 62.300 -0.141 0.000 0.989 153 V CB 2.346 33.865 31.823 -0.507 0.000 1.040 153 V HN 0.852 nan 8.190 nan 0.000 0.434 154 T N 1.030 115.533 114.554 -0.086 0.000 3.064 154 T HA 0.452 4.812 4.350 0.017 0.000 0.367 154 T C -0.658 173.990 174.700 -0.086 0.000 1.202 154 T CA -0.384 61.680 62.100 -0.060 0.000 1.133 154 T CB 0.860 69.701 68.868 -0.045 0.000 1.074 154 T HN 0.655 nan 8.240 nan 0.000 0.519 155 V N 2.734 122.596 119.914 -0.086 0.000 2.732 155 V HA 0.735 4.865 4.120 0.017 0.000 0.297 155 V C -0.401 175.632 176.094 -0.102 0.000 1.060 155 V CA 0.439 62.652 62.300 -0.145 0.000 1.038 155 V CB 1.415 33.153 31.823 -0.143 0.000 1.003 155 V HN 0.966 nan 8.190 nan 0.000 0.481 156 T N 5.409 119.847 114.554 -0.193 0.000 2.903 156 T HA 0.541 4.901 4.350 0.017 0.000 0.299 156 T C -1.586 172.964 174.700 -0.250 0.000 1.093 156 T CA -0.181 61.861 62.100 -0.098 0.000 1.002 156 T CB 1.354 70.189 68.868 -0.057 0.000 1.127 156 T HN 0.779 nan 8.240 nan 0.000 0.488 157 W N 2.112 123.410 121.300 -0.004 0.000 2.632 157 W HA 0.474 5.144 4.660 0.017 0.000 0.328 157 W C 0.747 177.263 176.519 -0.005 0.000 1.044 157 W CA -0.490 56.854 57.345 -0.002 0.000 1.225 157 W CB 0.804 30.262 29.460 -0.003 0.000 1.396 157 W HN 0.635 nan 8.180 nan 0.000 0.499 158 N N 2.128 120.988 118.700 0.265 0.000 2.707 158 N HA -0.255 4.495 4.740 0.017 0.000 0.253 158 N C 0.294 175.853 175.510 0.080 0.000 0.998 158 N CA 1.747 54.887 53.050 0.150 0.000 0.751 158 N CB -0.986 37.596 38.487 0.159 0.000 0.920 158 N HN 0.610 nan 8.380 nan 0.000 0.539 159 S N -2.842 112.882 115.700 0.041 0.000 3.473 159 S HA -0.217 4.263 4.470 0.017 0.000 0.339 159 S C 1.385 176.000 174.600 0.026 0.000 1.148 159 S CA 2.026 60.235 58.200 0.015 0.000 0.969 159 S CB -1.482 61.724 63.200 0.009 0.000 0.936 159 S HN 1.317 nan 8.310 nan 0.000 0.530 160 G N -0.793 108.037 108.800 0.050 0.000 2.612 160 G HA2 -0.272 3.698 3.960 0.017 0.000 0.200 160 G HA3 -0.272 3.698 3.960 0.017 0.000 0.200 160 G C 0.861 175.794 174.900 0.055 0.000 1.053 160 G CA 0.456 45.584 45.100 0.047 0.000 0.707 160 G HN 0.832 nan 8.290 nan 0.000 0.497 161 S N 0.171 115.902 115.700 0.052 0.000 2.400 161 S HA 0.059 4.539 4.470 0.017 0.000 0.232 161 S C 1.187 175.814 174.600 0.044 0.000 1.025 161 S CA 1.012 59.236 58.200 0.041 0.000 0.993 161 S CB -0.026 63.196 63.200 0.037 0.000 0.808 161 S HN 0.406 nan 8.310 nan 0.000 0.478 162 L N 2.668 123.936 121.223 0.075 0.000 2.389 162 L HA 0.193 4.543 4.340 0.017 0.000 0.265 162 L C 1.149 178.048 176.870 0.050 0.000 1.167 162 L CA -0.380 54.494 54.840 0.057 0.000 1.045 162 L CB 0.257 42.367 42.059 0.085 0.000 1.351 162 L HN 0.247 nan 8.230 nan 0.000 0.419 163 S N -1.564 114.147 115.700 0.018 0.000 2.412 163 S HA 0.071 4.551 4.470 0.017 0.000 0.223 163 S C 0.833 175.413 174.600 -0.033 0.000 1.048 163 S CA -0.111 58.094 58.200 0.009 0.000 0.954 163 S CB -0.074 63.133 63.200 0.012 0.000 0.840 163 S HN 0.486 nan 8.310 nan 0.000 0.503 164 S N 1.702 117.374 115.700 -0.045 0.000 2.537 164 S HA 0.503 4.983 4.470 0.017 0.000 0.286 164 S C 1.193 175.716 174.600 -0.130 0.000 1.299 164 S CA -0.052 58.105 58.200 -0.070 0.000 1.067 164 S CB 0.266 63.432 63.200 -0.056 0.000 0.864 164 S HN 1.392 nan 8.310 nan 0.000 0.494 165 G N 1.265 109.956 108.800 -0.182 0.000 2.141 165 G HA2 -0.225 3.746 3.960 0.017 0.000 0.242 165 G HA3 -0.225 3.746 3.960 0.017 0.000 0.242 165 G C 0.003 174.646 174.900 -0.428 0.000 0.982 165 G CA -0.061 44.858 45.100 -0.300 0.000 0.662 165 G HN 0.780 nan 8.290 nan 0.000 0.527 166 V N 0.815 120.532 119.914 -0.330 0.000 2.743 166 V HA 0.722 4.852 4.120 0.017 0.000 0.301 166 V C 0.205 176.175 176.094 -0.207 0.000 1.057 166 V CA -0.610 61.519 62.300 -0.285 0.000 1.006 166 V CB 1.669 33.438 31.823 -0.089 0.000 1.024 166 V HN 0.359 nan 8.190 nan 0.000 0.473 167 H N 0.809 119.815 119.070 -0.106 0.000 2.895 167 H HA 0.289 4.820 4.556 -0.041 0.000 0.282 167 H C -0.481 174.726 175.328 -0.201 0.000 1.338 167 H CA -0.670 55.242 56.048 -0.226 0.000 1.595 167 H CB 1.092 30.680 29.762 -0.290 0.000 1.771 167 H HN 0.600 nan 8.280 nan 0.000 0.573 168 T N 3.673 118.227 114.554 -0.001 0.000 2.749 168 T HA 0.294 4.654 4.350 0.017 0.000 0.295 168 T C 0.567 175.213 174.700 -0.090 0.000 0.936 168 T CA -0.249 61.897 62.100 0.078 0.000 1.060 168 T CB 0.229 69.168 68.868 0.118 0.000 0.904 168 T HN 0.099 nan 8.240 nan 0.000 0.500 169 F N 4.543 124.557 119.950 0.105 0.000 2.371 169 F HA 0.387 4.947 4.527 0.055 0.000 0.329 169 F C -1.435 174.407 175.800 0.070 0.000 1.107 169 F CA -2.322 55.719 58.000 0.070 0.000 1.137 169 F CB 0.304 39.346 39.000 0.071 0.000 1.214 169 F HN 0.341 nan 8.300 nan 0.000 0.536 170 P HA 0.226 nan 4.420 nan 0.000 0.275 170 P C -1.017 176.374 177.300 0.152 0.000 1.228 170 P CA -0.401 62.776 63.100 0.128 0.000 0.786 170 P CB 0.850 32.599 31.700 0.082 0.000 0.927 171 A N 2.681 125.572 122.820 0.119 0.000 2.483 171 A HA 0.290 4.620 4.320 0.017 0.000 0.238 171 A C 0.117 177.780 177.584 0.130 0.000 1.070 171 A CA -0.032 52.087 52.037 0.138 0.000 0.770 171 A CB -0.161 18.881 19.000 0.071 0.000 1.008 171 A HN 0.392 nan 8.150 nan 0.000 0.497 172 V N 2.864 122.884 119.914 0.176 0.000 2.581 172 V HA 0.392 4.522 4.120 0.017 0.000 0.303 172 V C -0.209 176.027 176.094 0.235 0.000 1.041 172 V CA -0.591 61.811 62.300 0.170 0.000 0.907 172 V CB 1.510 33.406 31.823 0.121 0.000 0.994 172 V HN 0.833 nan 8.190 nan 0.000 0.442 173 L N 5.547 126.913 121.223 0.238 0.000 2.312 173 L HA 0.503 4.853 4.340 0.017 0.000 0.281 173 L C 0.426 177.315 176.870 0.033 0.000 1.070 173 L CA 0.632 55.544 54.840 0.121 0.000 0.805 173 L CB 1.080 43.204 42.059 0.108 0.000 1.174 173 L HN 0.882 nan 8.230 nan 0.000 0.434 174 Q N 1.998 121.779 119.800 -0.031 0.000 3.082 174 Q HA 0.275 4.625 4.340 0.017 0.000 0.211 174 Q C 0.303 176.263 176.000 -0.066 0.000 1.155 174 Q CA 0.054 55.843 55.803 -0.022 0.000 0.396 174 Q CB -0.335 28.400 28.738 -0.005 0.000 5.496 174 Q HN 0.594 nan 8.270 nan 0.000 0.293 175 S N 0.956 116.614 115.700 -0.069 0.000 3.597 175 S HA 0.061 4.541 4.470 0.017 0.000 0.208 175 S C -0.848 173.665 174.600 -0.146 0.000 1.091 175 S CA 0.732 58.880 58.200 -0.087 0.000 1.103 175 S CB -1.308 61.855 63.200 -0.062 0.000 1.369 175 S HN 0.586 nan 8.310 nan 0.000 0.447 176 D N -0.518 119.768 120.400 -0.191 0.000 2.907 176 D HA -0.118 4.532 4.640 0.017 0.000 0.226 176 D C -0.623 175.435 176.300 -0.403 0.000 1.141 176 D CA 0.970 54.790 54.000 -0.301 0.000 0.779 176 D CB -1.375 39.240 40.800 -0.308 0.000 1.095 176 D HN 0.581 nan 8.370 nan 0.000 0.430 177 L N -0.395 120.619 121.223 -0.348 0.000 2.466 177 L HA 0.524 4.874 4.340 0.017 0.000 0.258 177 L C -0.507 176.094 176.870 -0.447 0.000 0.973 177 L CA -1.126 53.502 54.840 -0.354 0.000 0.826 177 L CB 1.410 43.368 42.059 -0.167 0.000 1.372 177 L HN -0.159 nan 8.230 nan 0.000 0.409 178 Y N -0.243 119.896 120.300 -0.269 0.000 2.488 178 Y HA 0.654 5.216 4.550 0.020 0.000 0.325 178 Y C 0.376 176.185 175.900 -0.153 0.000 1.204 178 Y CA -0.680 57.218 58.100 -0.336 0.000 1.229 178 Y CB 1.802 39.842 38.460 -0.701 0.000 1.274 178 Y HN 0.331 nan 8.280 nan 0.000 0.493 179 T N 2.526 117.199 114.554 0.198 0.000 2.912 179 T HA 0.612 4.972 4.350 0.017 0.000 0.299 179 T C -1.612 173.248 174.700 0.268 0.000 1.052 179 T CA -0.574 61.667 62.100 0.236 0.000 0.996 179 T CB 1.462 70.421 68.868 0.152 0.000 1.070 179 T HN 0.494 nan 8.240 nan 0.000 0.465 180 L N 1.715 123.102 121.223 0.273 0.000 2.350 180 L HA 0.866 5.216 4.340 0.017 0.000 0.260 180 L C -1.014 175.976 176.870 0.200 0.000 1.015 180 L CA -0.210 54.776 54.840 0.243 0.000 0.821 180 L CB 2.354 44.563 42.059 0.249 0.000 1.370 180 L HN 0.684 nan 8.230 nan 0.000 0.416 181 S N 0.884 116.731 115.700 0.244 0.000 2.549 181 S HA 0.735 5.215 4.470 0.017 0.000 0.280 181 S C -1.446 173.409 174.600 0.425 0.000 1.109 181 S CA -0.630 57.727 58.200 0.260 0.000 0.905 181 S CB 1.853 65.138 63.200 0.142 0.000 1.081 181 S HN 0.575 nan 8.310 nan 0.000 0.477 182 S N 1.369 117.343 115.700 0.456 0.000 2.571 182 S HA 0.705 5.185 4.470 0.017 0.000 0.284 182 S C -0.976 173.983 174.600 0.599 0.000 1.128 182 S CA -0.497 58.044 58.200 0.569 0.000 0.970 182 S CB 0.949 64.514 63.200 0.607 0.000 1.039 182 S HN 0.631 nan 8.310 nan 0.000 0.485 183 S N 2.356 118.263 115.700 0.346 0.000 2.593 183 S HA 0.821 5.301 4.470 0.017 0.000 0.297 183 S C -0.839 173.455 174.600 -0.511 0.000 1.112 183 S CA -0.699 57.508 58.200 0.013 0.000 1.043 183 S CB 1.787 65.067 63.200 0.133 0.000 1.054 183 S HN 0.670 nan 8.310 nan 0.000 0.516 184 V N 1.251 120.729 119.914 -0.726 0.000 3.007 184 V HA 0.748 4.878 4.120 0.017 0.000 0.311 184 V C -1.070 174.762 176.094 -0.437 0.000 1.120 184 V CA -0.222 61.582 62.300 -0.827 0.000 0.980 184 V CB 2.640 33.568 31.823 -1.492 0.000 1.033 184 V HN 0.985 nan 8.190 nan 0.000 0.429 185 T N 3.894 118.250 114.554 -0.331 0.000 3.109 185 T HA 0.599 4.959 4.350 0.017 0.000 0.311 185 T C -1.003 173.600 174.700 -0.162 0.000 1.011 185 T CA -0.362 61.616 62.100 -0.204 0.000 1.026 185 T CB 1.351 70.108 68.868 -0.184 0.000 1.047 185 T HN 0.896 nan 8.240 nan 0.000 0.448 186 V N 1.643 121.488 119.914 -0.117 0.000 3.001 186 V HA 0.858 4.988 4.120 0.017 0.000 0.314 186 V C -2.736 173.325 176.094 -0.056 0.000 1.099 186 V CA -3.165 59.086 62.300 -0.081 0.000 0.989 186 V CB 1.853 33.635 31.823 -0.069 0.000 1.040 186 V HN 0.554 nan 8.190 nan 0.000 0.434 187 P HA 0.089 nan 4.420 nan 0.000 0.267 187 P C 0.102 177.389 177.300 -0.022 0.000 1.200 187 P CA 0.187 63.270 63.100 -0.028 0.000 0.772 187 P CB 0.616 32.302 31.700 -0.023 0.000 0.855 188 S N 1.414 117.104 115.700 -0.017 0.000 3.988 188 S HA 0.131 4.611 4.470 0.017 0.000 0.180 188 S C 0.838 175.434 174.600 -0.007 0.000 1.242 188 S CA -0.015 58.179 58.200 -0.011 0.000 0.947 188 S CB -1.059 62.137 63.200 -0.008 0.000 1.519 188 S HN 0.490 nan 8.310 nan 0.000 0.439 189 S N 0.398 116.094 115.700 -0.007 0.000 2.786 189 S HA 0.134 4.614 4.470 0.017 0.000 0.269 189 S C -1.530 173.069 174.600 -0.002 0.000 1.040 189 S CA -0.202 57.996 58.200 -0.004 0.000 1.099 189 S CB -0.811 62.385 63.200 -0.005 0.000 0.936 189 S HN 0.325 nan 8.310 nan 0.000 0.450 190 P HA -0.005 nan 4.420 nan 0.000 0.205 190 P C 0.471 177.774 177.300 0.005 0.000 1.193 190 P CA 1.038 64.138 63.100 0.000 0.000 0.929 190 P CB 0.016 31.713 31.700 -0.004 0.000 0.772 191 R N -0.018 120.484 120.500 0.003 0.000 2.543 191 R HA 0.098 4.448 4.340 0.017 0.000 0.277 191 R C -1.678 174.628 176.300 0.010 0.000 1.074 191 R CA -1.319 54.788 56.100 0.012 0.000 1.076 191 R CB -0.641 29.667 30.300 0.013 0.000 0.993 191 R HN 0.064 nan 8.270 nan 0.000 0.459 192 P HA 0.055 nan 4.420 nan 0.000 0.231 192 P C 0.847 178.158 177.300 0.018 0.000 1.168 192 P CA 0.523 63.634 63.100 0.019 0.000 0.779 192 P CB 0.367 32.078 31.700 0.019 0.000 0.844 193 S N -0.265 115.443 115.700 0.013 0.000 2.399 193 S HA -0.205 4.275 4.470 0.017 0.000 0.235 193 S C 0.752 175.361 174.600 0.015 0.000 1.063 193 S CA 1.510 59.718 58.200 0.012 0.000 1.070 193 S CB -0.616 62.589 63.200 0.008 0.000 0.904 193 S HN 0.405 nan 8.310 nan 0.000 0.456 194 E N 0.292 120.503 120.200 0.017 0.000 2.256 194 E HA 0.429 4.790 4.350 0.017 0.000 0.267 194 E C -0.659 175.959 176.600 0.029 0.000 0.892 194 E CA -0.566 55.846 56.400 0.020 0.000 0.775 194 E CB 1.818 31.528 29.700 0.016 0.000 1.207 194 E HN 0.260 nan 8.360 nan 0.000 0.420 195 T N -1.509 113.067 114.554 0.036 0.000 2.867 195 T HA 0.538 4.898 4.350 0.017 0.000 0.282 195 T C -0.159 174.584 174.700 0.072 0.000 1.000 195 T CA -0.806 61.324 62.100 0.049 0.000 1.042 195 T CB 1.037 69.931 68.868 0.043 0.000 0.973 195 T HN 0.118 nan 8.240 nan 0.000 0.465 196 V N 2.947 122.923 119.914 0.103 0.000 2.398 196 V HA 0.553 4.683 4.120 0.017 0.000 0.286 196 V C 0.292 176.501 176.094 0.191 0.000 1.026 196 V CA -0.629 61.775 62.300 0.173 0.000 0.868 196 V CB 1.469 33.410 31.823 0.197 0.000 0.982 196 V HN 1.134 nan 8.190 nan 0.000 0.443 197 T N 3.531 118.187 114.554 0.169 0.000 2.856 197 T HA 0.446 4.806 4.350 0.017 0.000 0.283 197 T C -0.363 174.292 174.700 -0.075 0.000 1.008 197 T CA -0.376 61.754 62.100 0.050 0.000 0.997 197 T CB 1.359 70.235 68.868 0.014 0.000 0.992 197 T HN 0.986 nan 8.240 nan 0.000 0.454 198 c N 3.138 121.530 118.600 -0.348 0.000 2.298 198 c HA 0.733 5.313 4.570 0.017 0.000 0.323 198 c C -0.538 173.277 174.090 -0.457 0.000 1.284 198 c CA -1.152 54.697 56.329 -0.799 0.000 1.577 198 c CB -1.070 40.626 42.510 -1.356 0.000 2.249 198 c HN 0.846 nan 8.230 nan 0.000 0.497 199 N N 3.309 121.792 118.700 -0.362 0.000 2.485 199 N HA 0.500 5.250 4.740 0.017 0.000 0.243 199 N C -0.614 174.765 175.510 -0.218 0.000 0.987 199 N CA -0.367 52.552 53.050 -0.217 0.000 0.940 199 N CB 1.652 40.057 38.487 -0.136 0.000 1.122 199 N HN 0.644 nan 8.380 nan 0.000 0.509 200 V N 1.134 120.927 119.914 -0.201 0.000 2.509 200 V HA 0.779 4.909 4.120 0.017 0.000 0.284 200 V C 0.094 176.112 176.094 -0.126 0.000 1.047 200 V CA -0.629 61.564 62.300 -0.179 0.000 0.952 200 V CB 1.141 32.844 31.823 -0.199 0.000 0.988 200 V HN 0.760 nan 8.190 nan 0.000 0.469 201 A N 3.449 126.204 122.820 -0.108 0.000 2.381 201 A HA 0.571 4.901 4.320 0.017 0.000 0.299 201 A C -0.743 176.820 177.584 -0.034 0.000 1.049 201 A CA -0.514 51.484 52.037 -0.065 0.000 0.715 201 A CB 0.862 19.828 19.000 -0.057 0.000 1.222 201 A HN 0.974 nan 8.150 nan 0.000 0.428 202 H N 6.041 125.035 119.070 -0.127 0.000 2.697 202 H HA 0.270 4.836 4.556 0.015 0.000 0.270 202 H C -1.908 173.388 175.328 -0.055 0.000 1.188 202 H CA -2.034 53.943 56.048 -0.120 0.000 1.322 202 H CB 1.501 31.188 29.762 -0.126 0.000 1.405 202 H HN 0.478 nan 8.280 nan 0.000 0.502 203 P HA -0.204 nan 4.420 nan 0.000 0.216 203 P C 1.310 178.463 177.300 -0.246 0.000 1.153 203 P CA 1.541 64.540 63.100 -0.168 0.000 0.858 203 P CB 0.107 31.736 31.700 -0.118 0.000 0.789 204 A N 0.037 122.591 122.820 -0.445 0.000 2.234 204 A HA -0.067 4.263 4.320 0.017 0.000 0.216 204 A C 1.399 178.852 177.584 -0.217 0.000 1.167 204 A CA 1.621 53.449 52.037 -0.348 0.000 0.698 204 A CB -1.015 17.749 19.000 -0.394 0.000 0.779 204 A HN 0.437 nan 8.150 nan 0.000 0.475 205 S N -1.995 113.588 115.700 -0.195 0.000 2.598 205 S HA 0.311 4.791 4.470 0.017 0.000 0.209 205 S C 0.109 174.716 174.600 0.012 0.000 1.029 205 S CA 0.232 58.436 58.200 0.006 0.000 1.172 205 S CB -0.550 62.757 63.200 0.179 0.000 1.427 205 S HN 0.413 nan 8.310 nan 0.000 0.418 206 S N 1.992 117.673 115.700 -0.032 0.000 3.256 206 S HA -0.139 4.341 4.470 0.017 0.000 0.262 206 S C 0.323 174.923 174.600 0.000 0.000 0.668 206 S CA 1.060 59.249 58.200 -0.019 0.000 1.336 206 S CB -1.352 61.839 63.200 -0.016 0.000 0.792 206 S HN 0.802 nan 8.310 nan 0.000 0.383 207 T N 1.635 116.196 114.554 0.012 0.000 2.823 207 T HA 0.562 4.922 4.350 0.017 0.000 0.279 207 T C -0.036 174.656 174.700 -0.014 0.000 0.998 207 T CA -0.792 61.313 62.100 0.009 0.000 0.994 207 T CB 1.687 70.576 68.868 0.035 0.000 0.960 207 T HN 0.387 nan 8.240 nan 0.000 0.448 208 K N 2.036 122.421 120.400 -0.026 0.000 2.316 208 K HA 0.779 5.109 4.320 0.017 0.000 0.251 208 K C -1.700 174.869 176.600 -0.052 0.000 0.934 208 K CA -0.593 55.669 56.287 -0.042 0.000 0.802 208 K CB 1.359 33.837 32.500 -0.035 0.000 1.171 208 K HN 0.382 nan 8.250 nan 0.000 0.426 209 V N 2.812 122.682 119.914 -0.074 0.000 2.969 209 V HA 0.405 4.535 4.120 0.017 0.000 0.304 209 V C -1.675 174.360 176.094 -0.099 0.000 1.192 209 V CA -0.916 61.336 62.300 -0.080 0.000 0.962 209 V CB 2.456 34.221 31.823 -0.098 0.000 1.045 209 V HN 0.908 nan 8.190 nan 0.000 0.428 210 D N 3.095 123.445 120.400 -0.084 0.000 2.421 210 D HA 0.331 4.981 4.640 0.017 0.000 0.254 210 D C -0.636 175.618 176.300 -0.078 0.000 1.238 210 D CA -0.533 53.411 54.000 -0.093 0.000 0.919 210 D CB 1.960 42.722 40.800 -0.064 0.000 1.152 210 D HN 0.260 nan 8.370 nan 0.000 0.552 211 K N 1.336 121.677 120.400 -0.098 0.000 2.118 211 K HA 0.300 4.630 4.320 0.017 0.000 0.267 211 K C 0.165 176.745 176.600 -0.033 0.000 0.991 211 K CA -0.499 55.757 56.287 -0.052 0.000 0.916 211 K CB 2.477 34.950 32.500 -0.045 0.000 1.041 211 K HN 0.222 nan 8.250 nan 0.000 0.455 212 K N 3.068 123.472 120.400 0.006 0.000 2.130 212 K HA 0.284 4.614 4.320 0.017 0.000 0.268 212 K C -0.323 176.313 176.600 0.061 0.000 0.983 212 K CA -0.644 55.663 56.287 0.033 0.000 0.893 212 K CB 0.749 33.266 32.500 0.029 0.000 1.066 212 K HN 0.393 nan 8.250 nan 0.000 0.450 213 I N 4.797 125.425 120.570 0.096 0.000 2.287 213 I HA 0.127 4.307 4.170 0.017 0.000 0.290 213 I C 0.219 176.382 176.117 0.076 0.000 1.069 213 I CA -0.553 60.811 61.300 0.106 0.000 1.237 213 I CB 0.643 38.739 38.000 0.160 0.000 1.418 213 I HN 0.310 nan 8.210 nan 0.000 0.481 214 V N 9.462 129.412 119.914 0.060 0.000 2.607 214 V HA 0.336 4.466 4.120 0.017 0.000 0.289 214 V C -1.314 174.806 176.094 0.043 0.000 1.053 214 V CA -1.049 61.278 62.300 0.045 0.000 0.996 214 V CB 1.550 33.396 31.823 0.038 0.000 0.995 214 V HN 0.648 nan 8.190 nan 0.000 0.476 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 63.118 63.100 0.030 0.000 0.800 215 P CB 0.000 31.714 31.700 0.024 0.000 0.726