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 2vwe_1_E DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGTE LVKPGASVKL ScKASGYTFT GFWIHWVKQR PGQGLEWIGH DATA SEQUENCE IPGNGGTNYN EKFKRMATLT VDKSSSTAYM QLTSEDSAVY YcARSYSNYM DATA SEQUENCE DYWGQGTSVT VSSAKTTAPS VYPLVPVCGG TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPALL QSGLYTLSSS VTVTSNTWPS QTITcNVAHP DATA SEQUENCE ASSTKVDKKI EP 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.928 176.000 -0.120 0.000 1.003 1 Q CA 0.000 55.751 55.803 -0.087 0.000 1.022 1 Q CB 0.000 28.709 28.738 -0.048 0.000 1.108 2 V N 0.732 120.512 119.914 -0.223 0.000 2.595 2 V HA 0.473 4.592 4.120 -0.001 0.000 0.269 2 V C -1.521 174.380 176.094 -0.322 0.000 0.982 2 V CA 0.243 62.369 62.300 -0.290 0.000 0.873 2 V CB 1.642 33.150 31.823 -0.526 0.000 1.051 2 V HN 0.543 nan 8.190 nan 0.000 0.466 3 Q N 4.015 123.752 119.800 -0.107 0.000 2.484 3 Q HA 0.770 5.110 4.340 -0.001 0.000 0.285 3 Q C -1.889 174.127 176.000 0.027 0.000 1.097 3 Q CA -0.907 54.866 55.803 -0.049 0.000 0.802 3 Q CB 2.716 31.436 28.738 -0.031 0.000 1.444 3 Q HN 0.773 nan 8.270 nan 0.000 0.429 4 L N 2.049 123.293 121.223 0.036 0.000 2.356 4 L HA 0.466 4.806 4.340 -0.001 0.000 0.277 4 L C -0.715 176.166 176.870 0.018 0.000 0.996 4 L CA -0.599 54.262 54.840 0.034 0.000 0.822 4 L CB 2.016 44.093 42.059 0.029 0.000 1.256 4 L HN 0.536 nan 8.230 nan 0.000 0.413 5 Q N 3.463 123.259 119.800 -0.007 0.000 2.278 5 Q HA 0.431 4.770 4.340 -0.001 0.000 0.257 5 Q C -1.147 174.852 176.000 -0.001 0.000 0.928 5 Q CA -0.420 55.381 55.803 -0.003 0.000 0.932 5 Q CB 2.075 30.804 28.738 -0.015 0.000 1.221 5 Q HN 0.524 nan 8.270 nan 0.000 0.434 6 Q N 3.060 122.873 119.800 0.022 0.000 2.304 6 Q HA 0.349 4.688 4.340 -0.001 0.000 0.270 6 Q C -2.422 173.603 176.000 0.041 0.000 1.035 6 Q CA -2.146 53.681 55.803 0.040 0.000 0.781 6 Q CB 2.287 31.054 28.738 0.050 0.000 1.261 6 Q HN 0.384 nan 8.270 nan 0.000 0.444 7 P HA -0.048 nan 4.420 nan 0.000 0.263 7 P C 0.737 178.057 177.300 0.034 0.000 1.247 7 P CA 0.371 63.494 63.100 0.038 0.000 0.876 7 P CB 0.551 32.278 31.700 0.045 0.000 0.928 8 G N 3.320 112.133 108.800 0.022 0.000 2.517 8 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.222 8 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.222 8 G C 0.658 175.562 174.900 0.007 0.000 1.109 8 G CA 0.818 45.925 45.100 0.012 0.000 0.746 8 G HN 0.597 nan 8.290 nan 0.000 0.576 9 T N -0.901 113.659 114.554 0.010 0.000 2.863 9 T HA 0.585 4.934 4.350 -0.001 0.000 0.285 9 T C -1.609 173.101 174.700 0.016 0.000 1.009 9 T CA -0.650 61.453 62.100 0.005 0.000 0.989 9 T CB 2.130 70.992 68.868 -0.011 0.000 1.004 9 T HN 0.088 nan 8.240 nan 0.000 0.455 10 E N 2.569 122.782 120.200 0.021 0.000 2.335 10 E HA 0.627 4.976 4.350 -0.001 0.000 0.280 10 E C -2.109 174.507 176.600 0.026 0.000 0.918 10 E CA -0.625 55.792 56.400 0.029 0.000 0.765 10 E CB 1.670 31.400 29.700 0.050 0.000 1.218 10 E HN 0.544 nan 8.360 nan 0.000 0.425 11 L N 5.056 126.291 121.223 0.020 0.000 2.410 11 L HA 0.838 5.177 4.340 -0.001 0.000 0.270 11 L C -1.617 175.278 176.870 0.042 0.000 0.983 11 L CA -0.738 54.117 54.840 0.025 0.000 0.822 11 L CB 1.780 43.836 42.059 -0.005 0.000 1.285 11 L HN 0.446 nan 8.230 nan 0.000 0.409 12 V N 1.019 120.969 119.914 0.060 0.000 3.049 12 V HA 0.625 4.745 4.120 -0.001 0.000 0.309 12 V C -0.601 175.540 176.094 0.078 0.000 1.148 12 V CA -1.137 61.197 62.300 0.058 0.000 0.990 12 V CB 1.790 33.638 31.823 0.041 0.000 1.039 12 V HN 0.709 nan 8.190 nan 0.000 0.430 13 K N 1.953 122.394 120.400 0.068 0.000 2.185 13 K HA 0.475 4.795 4.320 -0.001 0.000 0.271 13 K C -2.619 174.013 176.600 0.055 0.000 1.013 13 K CA -1.530 54.799 56.287 0.070 0.000 0.943 13 K CB 0.752 33.286 32.500 0.057 0.000 0.998 13 K HN 0.511 nan 8.250 nan 0.000 0.468 14 P HA -0.075 nan 4.420 nan 0.000 0.262 14 P C 0.557 177.875 177.300 0.029 0.000 1.182 14 P CA 0.883 64.009 63.100 0.044 0.000 0.761 14 P CB 0.561 32.286 31.700 0.041 0.000 0.795 15 G N 1.492 110.306 108.800 0.024 0.000 2.284 15 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.216 15 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.216 15 G C 0.515 175.419 174.900 0.007 0.000 1.009 15 G CA 0.069 45.177 45.100 0.013 0.000 0.625 15 G HN 0.830 nan 8.290 nan 0.000 0.501 16 A N -0.055 122.771 122.820 0.011 0.000 2.251 16 A HA 0.841 5.160 4.320 -0.001 0.000 0.278 16 A C 0.600 178.180 177.584 -0.007 0.000 1.206 16 A CA 1.018 53.056 52.037 0.003 0.000 0.822 16 A CB 0.604 19.610 19.000 0.010 0.000 1.187 16 A HN 1.201 nan 8.150 nan 0.000 0.504 17 S N -1.850 113.839 115.700 -0.018 0.000 2.548 17 S HA 0.599 5.069 4.470 -0.001 0.000 0.286 17 S C -1.064 173.512 174.600 -0.041 0.000 1.098 17 S CA -0.481 57.696 58.200 -0.037 0.000 0.930 17 S CB 1.780 64.951 63.200 -0.048 0.000 1.070 17 S HN 0.645 nan 8.310 nan 0.000 0.480 18 V N 2.335 122.210 119.914 -0.065 0.000 2.604 18 V HA 0.492 4.612 4.120 -0.001 0.000 0.305 18 V C -0.183 175.860 176.094 -0.085 0.000 1.043 18 V CA -0.807 61.456 62.300 -0.062 0.000 0.888 18 V CB 1.782 33.567 31.823 -0.064 0.000 0.995 18 V HN 0.807 nan 8.190 nan 0.000 0.429 19 K N 4.880 125.252 120.400 -0.046 0.000 2.290 19 K HA 0.501 4.820 4.320 -0.001 0.000 0.250 19 K C -0.633 176.012 176.600 0.074 0.000 1.092 19 K CA -0.431 55.843 56.287 -0.021 0.000 1.006 19 K CB 0.261 32.734 32.500 -0.044 0.000 1.549 19 K HN 0.604 nan 8.250 nan 0.000 0.436 20 L N 1.961 123.188 121.223 0.007 0.000 2.461 20 L HA 0.107 4.447 4.340 -0.001 0.000 0.272 20 L C 0.212 177.238 176.870 0.261 0.000 1.197 20 L CA 0.036 54.934 54.840 0.098 0.000 0.836 20 L CB 1.219 43.292 42.059 0.025 0.000 1.105 20 L HN 0.505 nan 8.230 nan 0.000 0.477 21 S N 0.776 116.634 115.700 0.263 0.000 2.472 21 S HA 0.355 4.825 4.470 -0.001 0.000 0.303 21 S C -0.705 173.975 174.600 0.133 0.000 1.099 21 S CA -0.577 57.690 58.200 0.112 0.000 1.077 21 S CB 1.602 64.839 63.200 0.061 0.000 1.031 21 S HN 0.692 nan 8.310 nan 0.000 0.487 22 c N 4.517 123.114 118.600 -0.006 0.000 3.002 22 c HA 0.495 5.065 4.570 -0.001 0.000 0.248 22 c C -0.249 173.754 174.090 -0.146 0.000 1.153 22 c CA -0.950 55.334 56.329 -0.075 0.000 1.502 22 c CB -1.353 41.053 42.510 -0.173 0.000 1.805 22 c HN 0.916 nan 8.230 nan 0.000 0.450 23 K N 3.400 123.714 120.400 -0.143 0.000 2.378 23 K HA 0.551 4.870 4.320 -0.001 0.000 0.288 23 K C 0.144 176.659 176.600 -0.142 0.000 1.057 23 K CA 0.337 56.515 56.287 -0.181 0.000 0.971 23 K CB 0.508 32.934 32.500 -0.123 0.000 0.975 23 K HN 0.743 nan 8.250 nan 0.000 0.475 24 A N 3.934 126.612 122.820 -0.237 0.000 2.290 24 A HA 0.570 4.889 4.320 -0.001 0.000 0.310 24 A C -0.811 176.662 177.584 -0.185 0.000 1.202 24 A CA -0.341 51.619 52.037 -0.128 0.000 0.837 24 A CB 0.436 19.365 19.000 -0.118 0.000 1.139 24 A HN 0.855 nan 8.150 nan 0.000 0.509 25 S N 0.904 116.576 115.700 -0.048 0.000 2.546 25 S HA 0.717 5.187 4.470 -0.001 0.000 0.272 25 S C 0.279 174.909 174.600 0.049 0.000 1.140 25 S CA 0.078 58.243 58.200 -0.058 0.000 0.920 25 S CB 1.257 64.427 63.200 -0.050 0.000 1.083 25 S HN 2.550 nan 8.310 nan 0.000 0.476 26 G N 0.625 109.439 108.800 0.023 0.000 2.184 26 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.206 26 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.206 26 G C -0.351 174.649 174.900 0.166 0.000 0.995 26 G CA 0.567 45.710 45.100 0.072 0.000 0.651 26 G HN 2.074 nan 8.290 nan 0.000 0.511 27 Y N -1.540 118.756 120.300 -0.007 0.000 2.744 27 Y HA 0.735 5.284 4.550 -0.001 0.000 0.330 27 Y C -0.040 175.943 175.900 0.139 0.000 1.263 27 Y CA -0.883 57.244 58.100 0.044 0.000 1.065 27 Y CB 0.285 38.725 38.460 -0.032 0.000 1.306 27 Y HN 0.130 nan 8.280 nan 0.000 0.459 28 T N 3.479 118.177 114.554 0.240 0.000 2.743 28 T HA 0.061 4.411 4.350 -0.001 0.000 0.290 28 T C 0.510 175.291 174.700 0.135 0.000 0.908 28 T CA -0.040 62.154 62.100 0.158 0.000 1.092 28 T CB -0.301 68.697 68.868 0.217 0.000 0.882 28 T HN 0.610 nan 8.240 nan 0.000 0.531 29 F N 4.067 123.857 119.950 -0.267 0.000 2.126 29 F HA -0.148 4.378 4.527 -0.001 0.000 0.299 29 F C 2.379 178.208 175.800 0.047 0.000 1.096 29 F CA 1.768 59.626 58.000 -0.238 0.000 1.255 29 F CB -0.701 38.164 39.000 -0.225 0.000 0.997 29 F HN 0.560 nan 8.300 nan 0.000 0.479 30 T N -2.578 111.891 114.554 -0.142 0.000 3.252 30 T HA 0.246 4.596 4.350 -0.001 0.000 0.250 30 T C 1.695 176.271 174.700 -0.207 0.000 1.123 30 T CA 0.423 62.366 62.100 -0.262 0.000 1.006 30 T CB -0.569 68.218 68.868 -0.134 0.000 0.992 30 T HN 0.316 nan 8.240 nan 0.000 0.547 31 G N -0.053 108.688 108.800 -0.098 0.000 3.044 31 G HA2 0.456 4.415 3.960 -0.001 0.000 0.223 31 G HA3 0.456 4.415 3.960 -0.001 0.000 0.223 31 G C -0.183 174.377 174.900 -0.566 0.000 1.123 31 G CA -0.470 44.449 45.100 -0.301 0.000 0.765 31 G HN 0.486 nan 8.290 nan 0.000 0.546 32 F N -0.836 119.102 119.950 -0.019 0.000 2.565 32 F HA 0.503 5.030 4.527 -0.001 0.000 0.313 32 F C -0.467 175.311 175.800 -0.036 0.000 1.091 32 F CA -1.886 56.129 58.000 0.025 0.000 0.915 32 F CB 1.309 40.425 39.000 0.193 0.000 1.208 32 F HN -0.098 nan 8.300 nan 0.000 0.453 33 W N 4.316 125.661 121.300 0.074 0.000 2.193 33 W HA 0.224 4.883 4.660 -0.001 0.000 0.338 33 W C -0.466 176.060 176.519 0.011 0.000 1.310 33 W CA -0.347 56.962 57.345 -0.061 0.000 1.243 33 W CB 0.555 29.857 29.460 -0.262 0.000 1.165 33 W HN 0.116 nan 8.180 nan 0.000 0.566 34 I N 5.182 125.913 120.570 0.269 0.000 2.359 34 I HA 0.120 4.289 4.170 -0.001 0.000 0.284 34 I C 0.612 176.775 176.117 0.076 0.000 1.018 34 I CA -0.954 60.446 61.300 0.167 0.000 1.173 34 I CB 0.001 38.135 38.000 0.223 0.000 1.326 34 I HN 0.238 nan 8.210 nan 0.000 0.462 35 H N 4.473 123.552 119.070 0.014 0.000 2.508 35 H HA 0.317 4.873 4.556 -0.001 0.000 0.358 35 H C -1.207 174.000 175.328 -0.202 0.000 1.212 35 H CA 0.076 56.160 56.048 0.059 0.000 1.356 35 H CB 1.574 31.383 29.762 0.078 0.000 1.525 35 H HN 0.473 nan 8.280 nan 0.000 0.578 36 W N 0.590 121.906 121.300 0.028 0.000 2.830 36 W HA 0.393 5.053 4.660 -0.001 0.000 0.335 36 W C -1.211 175.287 176.519 -0.034 0.000 1.043 36 W CA -0.422 56.917 57.345 -0.009 0.000 1.239 36 W CB 1.327 30.733 29.460 -0.090 0.000 1.378 36 W HN 0.148 nan 8.180 nan 0.000 0.456 37 V N 3.019 123.139 119.914 0.343 0.000 2.604 37 V HA 0.491 4.610 4.120 -0.001 0.000 0.305 37 V C -0.237 176.071 176.094 0.357 0.000 1.043 37 V CA -1.540 60.966 62.300 0.344 0.000 0.888 37 V CB 1.730 33.840 31.823 0.479 0.000 0.995 37 V HN 0.409 nan 8.190 nan 0.000 0.429 38 K N 3.235 123.748 120.400 0.189 0.000 2.138 38 K HA 0.630 4.950 4.320 -0.001 0.000 0.263 38 K C -0.807 175.834 176.600 0.069 0.000 0.965 38 K CA -0.551 55.740 56.287 0.007 0.000 0.868 38 K CB 1.519 33.988 32.500 -0.051 0.000 1.083 38 K HN 0.812 nan 8.250 nan 0.000 0.443 39 Q N 4.184 123.968 119.800 -0.027 0.000 2.295 39 Q HA 0.242 4.581 4.340 -0.001 0.000 0.259 39 Q C -1.269 174.718 176.000 -0.022 0.000 0.966 39 Q CA -0.695 55.140 55.803 0.054 0.000 0.763 39 Q CB 1.273 30.128 28.738 0.195 0.000 1.283 39 Q HN 0.581 nan 8.270 nan 0.000 0.445 40 R N 3.237 123.743 120.500 0.009 0.000 2.641 40 R HA 0.263 4.603 4.340 -0.001 0.000 0.269 40 R C -2.224 174.093 176.300 0.029 0.000 1.074 40 R CA -1.672 54.436 56.100 0.013 0.000 1.133 40 R CB 0.157 30.481 30.300 0.040 0.000 1.029 40 R HN 0.450 nan 8.270 nan 0.000 0.488 41 P HA -0.066 nan 4.420 nan 0.000 0.247 41 P C 0.194 177.519 177.300 0.041 0.000 1.147 41 P CA 1.174 64.298 63.100 0.041 0.000 0.964 41 P CB -0.040 31.689 31.700 0.048 0.000 0.944 42 G N 2.131 110.956 108.800 0.041 0.000 2.176 42 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.252 42 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.252 42 G C -0.151 174.770 174.900 0.035 0.000 1.024 42 G CA -0.356 44.765 45.100 0.035 0.000 0.755 42 G HN 0.534 nan 8.290 nan 0.000 0.507 43 Q N -0.824 119.001 119.800 0.041 0.000 2.394 43 Q HA 0.588 4.928 4.340 -0.001 0.000 0.273 43 Q C 0.723 176.756 176.000 0.055 0.000 1.089 43 Q CA -0.588 55.243 55.803 0.046 0.000 0.812 43 Q CB 1.900 30.669 28.738 0.052 0.000 1.353 43 Q HN 0.571 nan 8.270 nan 0.000 0.438 44 G N 1.086 109.920 108.800 0.056 0.000 2.464 44 G HA2 0.105 4.064 3.960 -0.001 0.000 0.231 44 G HA3 0.105 4.064 3.960 -0.001 0.000 0.231 44 G C -0.396 174.560 174.900 0.093 0.000 1.267 44 G CA -0.325 44.812 45.100 0.063 0.000 0.863 44 G HN 0.359 nan 8.290 nan 0.000 0.559 45 L N 1.484 122.763 121.223 0.095 0.000 2.462 45 L HA 0.153 4.492 4.340 -0.001 0.000 0.272 45 L C 0.855 177.842 176.870 0.194 0.000 1.166 45 L CA 0.933 55.860 54.840 0.146 0.000 0.880 45 L CB 0.594 42.734 42.059 0.135 0.000 1.142 45 L HN 0.543 nan 8.230 nan 0.000 0.473 46 E N 2.572 122.909 120.200 0.228 0.000 2.165 46 E HA 0.111 4.460 4.350 -0.001 0.000 0.266 46 E C -1.362 175.416 176.600 0.297 0.000 0.889 46 E CA -0.758 55.813 56.400 0.286 0.000 0.756 46 E CB 1.194 31.093 29.700 0.332 0.000 1.131 46 E HN 0.475 nan 8.360 nan 0.000 0.411 47 W N 4.998 126.392 121.300 0.157 0.000 2.303 47 W HA 0.170 4.830 4.660 -0.001 0.000 0.318 47 W C -0.024 176.539 176.519 0.072 0.000 1.362 47 W CA 0.083 57.506 57.345 0.130 0.000 1.234 47 W CB 0.380 29.921 29.460 0.134 0.000 1.248 47 W HN 0.619 nan 8.180 nan 0.000 0.546 48 I N 4.493 124.685 120.570 -0.629 0.000 2.729 48 I HA 0.448 4.618 4.170 -0.001 0.000 0.256 48 I C 1.331 176.858 176.117 -0.982 0.000 1.115 48 I CA 0.512 61.358 61.300 -0.757 0.000 1.446 48 I CB -0.506 37.094 38.000 -0.665 0.000 1.176 48 I HN 0.521 nan 8.210 nan 0.000 0.446 49 G N 0.025 107.927 108.800 -1.496 0.000 2.361 49 G HA2 0.389 4.349 3.960 -0.001 0.000 0.299 49 G HA3 0.389 4.349 3.960 -0.001 0.000 0.299 49 G C -1.834 172.673 174.900 -0.655 0.000 1.544 49 G CA -0.772 43.483 45.100 -1.408 0.000 0.860 49 G HN 0.378 nan 8.290 nan 0.000 0.610 50 H N -0.367 118.504 119.070 -0.331 0.000 2.679 50 H HA 0.884 5.439 4.556 -0.001 0.000 0.367 50 H C -0.152 175.066 175.328 -0.184 0.000 1.162 50 H CA -0.836 55.066 56.048 -0.243 0.000 1.181 50 H CB 2.004 31.377 29.762 -0.648 0.000 1.693 50 H HN 0.752 nan 8.280 nan 0.000 0.538 51 I N 1.155 121.878 120.570 0.255 0.000 4.300 51 I HA 0.500 4.669 4.170 -0.001 0.000 0.225 51 I C -2.168 174.238 176.117 0.480 0.000 0.969 51 I CA -2.265 59.211 61.300 0.293 0.000 1.550 51 I CB 2.624 40.716 38.000 0.154 0.000 1.257 51 I HN 0.634 nan 8.210 nan 0.000 0.395 52 P HA 0.214 nan 4.420 nan 0.000 0.528 52 P C 0.637 177.788 177.300 -0.248 0.000 1.158 52 P CA 0.392 63.302 63.100 -0.317 0.000 2.411 52 P CB 1.486 32.607 31.700 -0.965 0.000 1.202 53 G N 2.275 110.915 108.800 -0.267 0.000 2.424 53 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.214 53 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.214 53 G C 1.214 176.032 174.900 -0.136 0.000 1.202 53 G CA 1.022 45.998 45.100 -0.207 0.000 0.793 53 G HN 0.397 nan 8.290 nan 0.000 0.534 54 N N -0.231 118.386 118.700 -0.138 0.000 2.205 54 N HA 0.179 4.918 4.740 -0.001 0.000 0.201 54 N C 1.305 176.795 175.510 -0.033 0.000 1.128 54 N CA 0.887 53.889 53.050 -0.080 0.000 0.867 54 N CB 0.702 39.135 38.487 -0.090 0.000 0.996 54 N HN 0.555 nan 8.380 nan 0.000 0.503 55 G N 0.404 109.191 108.800 -0.023 0.000 2.149 55 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.235 55 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.235 55 G C 0.252 175.183 174.900 0.052 0.000 1.018 55 G CA -0.126 44.989 45.100 0.024 0.000 0.728 55 G HN 0.664 nan 8.290 nan 0.000 0.508 56 G N 0.487 109.330 108.800 0.072 0.000 2.358 56 G HA2 0.645 4.605 3.960 -0.001 0.000 0.273 56 G HA3 0.645 4.605 3.960 -0.001 0.000 0.273 56 G C 0.422 175.413 174.900 0.151 0.000 1.215 56 G CA 0.737 45.917 45.100 0.135 0.000 0.910 56 G HN 1.269 nan 8.290 nan 0.000 0.467 57 T N 0.298 114.885 114.554 0.056 0.000 2.859 57 T HA 0.602 4.951 4.350 -0.001 0.000 0.281 57 T C -0.400 174.148 174.700 -0.254 0.000 1.005 57 T CA -1.150 60.879 62.100 -0.118 0.000 1.025 57 T CB 2.194 71.044 68.868 -0.030 0.000 0.977 57 T HN 0.376 nan 8.240 nan 0.000 0.458 58 N N 1.388 119.704 118.700 -0.640 0.000 2.369 58 N HA 0.399 5.138 4.740 -0.001 0.000 0.287 58 N C -2.052 172.992 175.510 -0.777 0.000 1.067 58 N CA -0.482 52.218 53.050 -0.584 0.000 0.888 58 N CB 1.966 40.008 38.487 -0.741 0.000 1.616 58 N HN 0.725 nan 8.380 nan 0.000 0.482 59 Y N 0.293 120.522 120.300 -0.119 0.000 2.545 59 Y HA 0.387 4.937 4.550 -0.001 0.000 0.348 59 Y C 0.738 176.651 175.900 0.021 0.000 1.002 59 Y CA -0.977 57.035 58.100 -0.147 0.000 1.039 59 Y CB 1.320 39.726 38.460 -0.090 0.000 1.271 59 Y HN 0.396 nan 8.280 nan 0.000 0.467 60 N N 1.294 120.098 118.700 0.173 0.000 2.508 60 N HA -0.029 4.710 4.740 -0.001 0.000 0.264 60 N C 0.883 176.559 175.510 0.277 0.000 1.216 60 N CA 0.289 53.547 53.050 0.347 0.000 0.943 60 N CB 1.391 40.146 38.487 0.447 0.000 1.113 60 N HN 0.882 nan 8.380 nan 0.000 0.447 61 E N 2.319 122.652 120.200 0.222 0.000 2.077 61 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 61 E C 1.426 178.065 176.600 0.064 0.000 0.989 61 E CA 1.882 58.357 56.400 0.126 0.000 0.800 61 E CB 0.069 29.828 29.700 0.098 0.000 0.746 61 E HN 0.734 nan 8.360 nan 0.000 0.452 62 K N -1.153 119.266 120.400 0.032 0.000 2.296 62 K HA -0.047 4.272 4.320 -0.001 0.000 0.200 62 K C 0.812 177.253 176.600 -0.265 0.000 1.048 62 K CA 0.912 57.109 56.287 -0.150 0.000 0.966 62 K CB -0.169 32.173 32.500 -0.263 0.000 0.754 62 K HN 0.076 nan 8.250 nan 0.000 0.466 63 F N 1.931 121.901 119.950 0.034 0.000 2.713 63 F HA 0.250 4.777 4.527 -0.000 0.000 0.294 63 F C 0.149 175.919 175.800 -0.050 0.000 1.152 63 F CA -0.551 57.452 58.000 0.004 0.000 1.385 63 F CB 0.461 39.470 39.000 0.015 0.000 0.981 63 F HN -0.247 nan 8.300 nan 0.000 0.514 64 K N 1.026 121.453 120.400 0.046 0.000 2.267 64 K HA 0.310 4.629 4.320 -0.001 0.000 0.282 64 K C 0.621 177.160 176.600 -0.101 0.000 1.078 64 K CA -0.068 56.193 56.287 -0.043 0.000 0.903 64 K CB 0.915 33.407 32.500 -0.013 0.000 1.111 64 K HN 0.367 nan 8.250 nan 0.000 0.475 65 R N -0.009 120.376 120.500 -0.193 0.000 3.749 65 R HA -0.173 4.166 4.340 -0.001 0.000 0.476 65 R C 0.686 176.926 176.300 -0.100 0.000 0.814 65 R CA 1.200 57.205 56.100 -0.158 0.000 1.494 65 R CB -0.974 29.262 30.300 -0.106 0.000 2.164 65 R HN 0.440 nan 8.270 nan 0.000 0.473 66 M N 1.297 120.872 119.600 -0.042 0.000 3.176 66 M HA 0.490 4.969 4.480 -0.001 0.000 0.284 66 M C -0.840 175.482 176.300 0.036 0.000 1.392 66 M CA 0.554 55.880 55.300 0.044 0.000 1.520 66 M CB -0.164 32.434 32.600 -0.004 0.000 1.100 66 M HN 0.316 nan 8.290 nan 0.000 0.555 67 A N 2.341 125.103 122.820 -0.096 0.000 2.023 67 A HA 0.157 4.477 4.320 -0.001 0.000 0.573 67 A C -0.714 176.747 177.584 -0.205 0.000 0.147 67 A CA -0.647 51.306 52.037 -0.141 0.000 0.219 67 A CB -1.272 nan 19.000 nan 0.000 3.282 67 A HN 0.608 nan 8.150 nan 0.000 0.488 68 T N 3.867 118.329 114.554 -0.153 0.000 2.815 68 T HA 0.613 4.963 4.350 -0.001 0.000 0.289 68 T C 0.010 174.719 174.700 0.015 0.000 1.000 68 T CA -0.380 61.676 62.100 -0.072 0.000 0.958 68 T CB 0.820 69.621 68.868 -0.110 0.000 0.944 68 T HN 0.617 nan 8.240 nan 0.000 0.442 69 L N 4.115 125.457 121.223 0.199 0.000 2.292 69 L HA 0.669 5.009 4.340 -0.001 0.000 0.284 69 L C 0.669 177.601 176.870 0.104 0.000 1.065 69 L CA -0.612 54.252 54.840 0.040 0.000 0.806 69 L CB 1.123 43.156 42.059 -0.044 0.000 1.175 69 L HN 0.736 nan 8.230 nan 0.000 0.431 70 T N -0.127 114.508 114.554 0.134 0.000 2.896 70 T HA 0.760 5.110 4.350 -0.001 0.000 0.297 70 T C -0.518 174.364 174.700 0.303 0.000 1.108 70 T CA -0.827 61.386 62.100 0.187 0.000 1.004 70 T CB 2.077 71.031 68.868 0.143 0.000 1.159 70 T HN 0.376 nan 8.240 nan 0.000 0.499 71 V N -1.625 118.466 119.914 0.294 0.000 2.962 71 V HA 0.811 4.930 4.120 -0.001 0.000 0.313 71 V C -1.455 174.850 176.094 0.352 0.000 1.099 71 V CA -0.812 61.720 62.300 0.387 0.000 0.971 71 V CB 2.121 34.161 31.823 0.361 0.000 1.028 71 V HN 1.015 nan 8.190 nan 0.000 0.430 72 D N 1.809 122.432 120.400 0.371 0.000 2.471 72 D HA 0.405 5.044 4.640 -0.001 0.000 0.245 72 D C 0.415 176.841 176.300 0.210 0.000 1.116 72 D CA -0.442 53.712 54.000 0.256 0.000 0.853 72 D CB 2.323 43.289 40.800 0.276 0.000 1.123 72 D HN 0.682 nan 8.370 nan 0.000 0.540 73 K N 0.942 121.465 120.400 0.205 0.000 2.228 73 K HA -0.045 4.274 4.320 -0.001 0.000 0.202 73 K C 1.720 178.374 176.600 0.090 0.000 1.051 73 K CA 0.367 56.770 56.287 0.192 0.000 0.960 73 K CB 0.280 32.870 32.500 0.149 0.000 0.743 73 K HN 0.125 nan 8.250 nan 0.000 0.458 74 S N -0.025 115.713 115.700 0.063 0.000 2.436 74 S HA -0.044 4.426 4.470 -0.001 0.000 0.228 74 S C 1.856 176.457 174.600 0.001 0.000 1.014 74 S CA 1.191 59.410 58.200 0.030 0.000 0.950 74 S CB 0.036 63.255 63.200 0.033 0.000 0.784 74 S HN 0.199 nan 8.310 nan 0.000 0.504 75 S N -0.232 115.461 115.700 -0.011 0.000 2.523 75 S HA 0.288 4.757 4.470 -0.001 0.000 0.217 75 S C 0.287 174.778 174.600 -0.183 0.000 0.996 75 S CA 0.591 58.759 58.200 -0.053 0.000 0.921 75 S CB -0.134 63.074 63.200 0.013 0.000 0.829 75 S HN 0.465 nan 8.310 nan 0.000 0.495 76 S N 1.498 117.026 115.700 -0.288 0.000 3.706 76 S HA -0.114 4.355 4.470 -0.001 0.000 0.363 76 S C -0.331 173.669 174.600 -1.002 0.000 0.999 76 S CA 0.968 58.732 58.200 -0.727 0.000 1.143 76 S CB -1.956 60.962 63.200 -0.471 0.000 0.902 76 S HN 0.658 nan 8.310 nan 0.000 0.476 77 T N 1.127 115.205 114.554 -0.792 0.000 2.921 77 T HA 0.699 5.049 4.350 -0.001 0.000 0.297 77 T C -0.079 174.396 174.700 -0.375 0.000 1.013 77 T CA -0.013 61.733 62.100 -0.589 0.000 0.990 77 T CB 1.927 70.507 68.868 -0.480 0.000 1.023 77 T HN 0.573 nan 8.240 nan 0.000 0.447 78 A N 2.886 125.615 122.820 -0.152 0.000 2.301 78 A HA 0.784 5.103 4.320 -0.001 0.000 0.312 78 A C -1.302 176.330 177.584 0.079 0.000 1.182 78 A CA -0.516 51.651 52.037 0.217 0.000 0.826 78 A CB 0.300 19.600 19.000 0.500 0.000 1.134 78 A HN 0.823 nan 8.150 nan 0.000 0.501 79 Y N 0.722 121.203 120.300 0.302 0.000 2.429 79 Y HA 0.582 5.132 4.550 -0.001 0.000 0.342 79 Y C 0.183 175.951 175.900 -0.219 0.000 1.004 79 Y CA -0.566 57.595 58.100 0.101 0.000 1.075 79 Y CB 2.273 40.754 38.460 0.034 0.000 1.214 79 Y HN 0.720 nan 8.280 nan 0.000 0.455 80 M N 3.584 122.937 119.600 -0.412 0.000 2.134 80 M HA 0.442 4.922 4.480 -0.001 0.000 0.310 80 M C -1.505 174.562 176.300 -0.388 0.000 0.966 80 M CA -0.702 54.139 55.300 -0.764 0.000 0.922 80 M CB 1.274 32.855 32.600 -1.698 0.000 1.537 80 M HN 0.715 nan 8.290 nan 0.000 0.424 81 Q N 4.722 124.362 119.800 -0.267 0.000 2.245 81 Q HA 0.862 5.201 4.340 -0.001 0.000 0.256 81 Q C -1.976 173.906 176.000 -0.196 0.000 0.942 81 Q CA -0.254 55.438 55.803 -0.185 0.000 0.896 81 Q CB 1.470 30.133 28.738 -0.124 0.000 1.272 81 Q HN 0.896 nan 8.270 nan 0.000 0.442 82 L N 2.116 123.348 121.223 0.015 0.000 2.781 82 L HA 0.411 4.751 4.340 -0.001 0.000 0.256 82 L C -0.915 175.984 176.870 0.047 0.000 0.930 82 L CA -0.583 54.281 54.840 0.039 0.000 0.967 82 L CB 2.150 44.233 42.059 0.041 0.000 1.551 82 L HN 0.902 nan 8.230 nan 0.000 0.445 83 T N -3.335 111.257 114.554 0.063 0.000 2.831 83 T HA 0.326 4.676 4.350 -0.001 0.000 0.287 83 T C 0.978 175.723 174.700 0.076 0.000 1.070 83 T CA 0.007 62.142 62.100 0.058 0.000 1.010 83 T CB 1.614 70.508 68.868 0.043 0.000 1.264 83 T HN 0.635 nan 8.240 nan 0.000 0.532 84 S N -0.373 115.365 115.700 0.065 0.000 2.440 84 S HA -0.152 4.317 4.470 -0.001 0.000 0.238 84 S C 1.418 176.064 174.600 0.076 0.000 1.010 84 S CA 1.224 59.467 58.200 0.070 0.000 0.972 84 S CB -0.847 62.385 63.200 0.053 0.000 0.774 84 S HN 0.768 nan 8.310 nan 0.000 0.501 85 E N 1.196 121.440 120.200 0.073 0.000 2.204 85 E HA -0.089 4.260 4.350 -0.001 0.000 0.194 85 E C 0.923 177.597 176.600 0.123 0.000 0.989 85 E CA 1.103 57.551 56.400 0.080 0.000 0.824 85 E CB -0.108 29.628 29.700 0.060 0.000 0.756 85 E HN 0.632 nan 8.360 nan 0.000 0.477 86 D N 0.374 120.864 120.400 0.151 0.000 2.340 86 D HA -0.027 4.612 4.640 -0.001 0.000 0.220 86 D C 0.362 176.808 176.300 0.243 0.000 1.039 86 D CA 0.243 54.388 54.000 0.242 0.000 0.866 86 D CB 0.277 41.219 40.800 0.236 0.000 0.913 86 D HN -0.106 nan 8.370 nan 0.000 0.523 87 S N 0.677 116.470 115.700 0.155 0.000 3.024 87 S HA 0.385 4.854 4.470 -0.001 0.000 0.316 87 S C -0.162 174.477 174.600 0.064 0.000 1.197 87 S CA -0.422 57.854 58.200 0.128 0.000 1.097 87 S CB -0.523 62.742 63.200 0.109 0.000 1.471 87 S HN 0.263 nan 8.310 nan 0.000 0.543 88 A N 3.877 126.699 122.820 0.003 0.000 2.588 88 A HA 0.699 5.018 4.320 -0.001 0.000 0.290 88 A C -0.983 176.402 177.584 -0.333 0.000 1.136 88 A CA -0.713 51.208 52.037 -0.193 0.000 0.681 88 A CB 1.166 19.980 19.000 -0.311 0.000 1.282 88 A HN 0.490 nan 8.150 nan 0.000 0.421 89 V N 1.175 120.894 119.914 -0.325 0.000 2.432 89 V HA 0.346 4.465 4.120 -0.001 0.000 0.271 89 V C -1.170 174.633 176.094 -0.485 0.000 1.046 89 V CA 0.109 62.213 62.300 -0.327 0.000 0.945 89 V CB -0.035 31.625 31.823 -0.272 0.000 0.992 89 V HN 0.626 nan 8.190 nan 0.000 0.471 90 Y N 4.513 124.721 120.300 -0.153 0.000 2.331 90 Y HA 0.605 5.154 4.550 -0.001 0.000 0.338 90 Y C -0.156 175.694 175.900 -0.084 0.000 0.992 90 Y CA -0.545 57.552 58.100 -0.005 0.000 1.121 90 Y CB 1.073 39.615 38.460 0.136 0.000 1.184 90 Y HN 0.525 nan 8.280 nan 0.000 0.469 91 Y N 1.568 122.063 120.300 0.324 0.000 2.568 91 Y HA 0.625 5.175 4.550 -0.001 0.000 0.327 91 Y C 0.157 176.033 175.900 -0.040 0.000 1.163 91 Y CA -1.254 56.974 58.100 0.213 0.000 1.219 91 Y CB 1.519 40.206 38.460 0.378 0.000 1.308 91 Y HN 0.696 nan 8.280 nan 0.000 0.503 92 c N 0.505 119.060 118.600 -0.075 0.000 2.535 92 c HA 1.003 5.573 4.570 -0.001 0.000 0.319 92 c C -0.764 173.128 174.090 -0.329 0.000 1.171 92 c CA -0.790 55.203 56.329 -0.561 0.000 1.394 92 c CB 0.271 42.089 42.510 -1.155 0.000 1.990 92 c HN 1.058 nan 8.230 nan 0.000 0.466 93 A N 3.745 126.312 122.820 -0.423 0.000 2.520 93 A HA 0.937 5.257 4.320 -0.001 0.000 0.298 93 A C -0.567 176.884 177.584 -0.222 0.000 1.051 93 A CA -0.784 50.968 52.037 -0.476 0.000 0.690 93 A CB 1.243 19.480 19.000 -1.271 0.000 1.281 93 A HN 1.305 nan 8.150 nan 0.000 0.402 94 R N 0.382 120.799 120.500 -0.138 0.000 2.486 94 R HA 0.790 5.130 4.340 -0.001 0.000 0.286 94 R C -0.349 175.986 176.300 0.057 0.000 0.999 94 R CA 0.326 56.444 56.100 0.031 0.000 0.993 94 R CB 1.325 31.598 30.300 -0.046 0.000 1.084 94 R HN 0.993 nan 8.270 nan 0.000 0.487 95 S N 1.763 117.631 115.700 0.279 0.000 2.540 95 S HA 0.308 4.778 4.470 -0.001 0.000 0.275 95 S C -1.527 173.369 174.600 0.493 0.000 1.123 95 S CA -0.941 57.440 58.200 0.302 0.000 0.907 95 S CB 1.161 64.506 63.200 0.241 0.000 1.081 95 S HN 0.688 nan 8.310 nan 0.000 0.476 96 Y N 2.221 122.734 120.300 0.354 0.000 2.335 96 Y HA 0.725 5.274 4.550 -0.001 0.000 0.339 96 Y C 0.012 176.023 175.900 0.184 0.000 0.987 96 Y CA 0.500 58.768 58.100 0.279 0.000 1.140 96 Y CB 0.994 39.648 38.460 0.324 0.000 1.173 96 Y HN 1.111 nan 8.280 nan 0.000 0.486 97 S N 3.196 118.785 115.700 -0.185 0.000 2.636 97 S HA 0.136 4.605 4.470 -0.001 0.000 0.268 97 S C -0.603 174.024 174.600 0.046 0.000 1.021 97 S CA -0.873 57.307 58.200 -0.033 0.000 0.952 97 S CB 0.421 63.719 63.200 0.164 0.000 1.216 97 S HN 0.775 nan 8.310 nan 0.000 0.472 98 N N -0.761 118.000 118.700 0.102 0.000 2.082 98 N HA 0.242 4.982 4.740 -0.001 0.000 0.228 98 N C -0.899 174.363 175.510 -0.414 0.000 1.341 98 N CA 0.321 53.377 53.050 0.010 0.000 0.873 98 N CB 0.814 39.188 38.487 -0.189 0.000 1.137 98 N HN 0.506 nan 8.380 nan 0.000 0.505 99 Y N 0.625 120.965 120.300 0.068 0.000 2.767 99 Y HA 0.353 4.902 4.550 -0.001 0.000 0.254 99 Y C -0.037 175.861 175.900 -0.002 0.000 1.133 99 Y CA -0.331 57.780 58.100 0.019 0.000 1.225 99 Y CB 0.593 39.065 38.460 0.020 0.000 1.312 99 Y HN -0.041 nan 8.280 nan 0.000 0.560 100 M N -0.657 118.836 119.600 -0.179 0.000 2.031 100 M HA 0.439 4.919 4.480 -0.001 0.000 0.273 100 M C -0.995 175.180 176.300 -0.208 0.000 0.904 100 M CA -0.491 54.636 55.300 -0.287 0.000 0.963 100 M CB 1.339 33.554 32.600 -0.641 0.000 1.707 100 M HN 0.042 nan 8.290 nan 0.000 0.427 101 D N 1.984 122.252 120.400 -0.220 0.000 2.103 101 D HA -0.067 4.573 4.640 -0.001 0.000 0.199 101 D C -0.407 175.615 176.300 -0.462 0.000 0.978 101 D CA 1.544 55.321 54.000 -0.373 0.000 0.829 101 D CB -0.267 40.211 40.800 -0.537 0.000 0.981 101 D HN 0.629 nan 8.370 nan 0.000 0.464 102 Y N -0.943 119.304 120.300 -0.089 0.000 2.328 102 Y HA 0.438 4.988 4.550 0.000 0.000 0.336 102 Y C -0.596 175.282 175.900 -0.036 0.000 0.960 102 Y CA -1.466 56.624 58.100 -0.016 0.000 1.134 102 Y CB 1.096 39.482 38.460 -0.122 0.000 1.166 102 Y HN -0.145 nan 8.280 nan 0.000 0.464 103 W N 1.236 122.570 121.300 0.056 0.000 2.497 103 W HA 0.711 5.370 4.660 -0.001 0.000 0.359 103 W C 0.546 177.095 176.519 0.050 0.000 1.131 103 W CA -0.893 56.464 57.345 0.020 0.000 1.280 103 W CB 0.795 30.228 29.460 -0.045 0.000 1.319 103 W HN 0.628 nan 8.180 nan 0.000 0.626 104 G N 0.072 109.053 108.800 0.302 0.000 2.532 104 G HA2 0.244 4.203 3.960 -0.001 0.000 0.291 104 G HA3 0.244 4.203 3.960 -0.001 0.000 0.291 104 G C 0.505 175.570 174.900 0.274 0.000 1.349 104 G CA -0.454 44.773 45.100 0.211 0.000 1.038 104 G HN 0.497 nan 8.290 nan 0.000 0.518 105 Q N -0.662 119.250 119.800 0.187 0.000 2.245 105 Q HA 0.237 4.576 4.340 -0.001 0.000 0.201 105 Q C 1.067 177.188 176.000 0.201 0.000 0.955 105 Q CA 1.059 56.971 55.803 0.181 0.000 0.870 105 Q CB -0.274 28.522 28.738 0.096 0.000 0.945 105 Q HN 1.611 nan 8.270 nan 0.000 0.461 106 G N 0.154 109.029 108.800 0.125 0.000 2.592 106 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.684 106 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.684 106 G C -0.954 173.895 174.900 -0.085 0.000 1.291 106 G CA -0.339 44.683 45.100 -0.131 0.000 0.891 106 G HN 0.186 nan 8.290 nan 0.000 0.544 107 T N 0.312 114.802 114.554 -0.106 0.000 2.965 107 T HA 0.550 4.900 4.350 -0.001 0.000 0.306 107 T C 0.100 174.809 174.700 0.014 0.000 0.991 107 T CA 0.353 62.462 62.100 0.016 0.000 1.001 107 T CB 1.514 70.458 68.868 0.125 0.000 0.984 107 T HN 1.203 nan 8.240 nan 0.000 0.446 108 S N 3.505 119.202 115.700 -0.005 0.000 2.494 108 S HA 0.297 4.767 4.470 -0.001 0.000 0.312 108 S C 0.274 174.907 174.600 0.055 0.000 1.121 108 S CA -0.578 57.623 58.200 0.001 0.000 1.068 108 S CB -0.476 62.715 63.200 -0.016 0.000 1.141 108 S HN 0.508 nan 8.310 nan 0.000 0.527 109 V N 6.454 126.441 119.914 0.123 0.000 2.389 109 V HA 0.267 4.386 4.120 -0.001 0.000 0.264 109 V C 0.492 176.660 176.094 0.123 0.000 1.049 109 V CA -0.338 62.054 62.300 0.153 0.000 0.932 109 V CB 0.951 32.939 31.823 0.275 0.000 1.011 109 V HN 0.792 nan 8.190 nan 0.000 0.475 110 T N 4.826 119.433 114.554 0.088 0.000 2.758 110 T HA 0.394 4.744 4.350 -0.001 0.000 0.285 110 T C -0.308 174.461 174.700 0.115 0.000 0.981 110 T CA -0.291 61.868 62.100 0.097 0.000 0.965 110 T CB 1.613 70.518 68.868 0.061 0.000 0.927 110 T HN 0.423 nan 8.240 nan 0.000 0.448 111 V N 4.014 124.009 119.914 0.136 0.000 2.293 111 V HA 0.690 4.810 4.120 -0.001 0.000 0.275 111 V C -0.814 175.372 176.094 0.153 0.000 1.021 111 V CA 0.061 62.440 62.300 0.131 0.000 0.815 111 V CB 0.514 32.404 31.823 0.111 0.000 1.025 111 V HN 0.949 nan 8.190 nan 0.000 0.448 112 S N 3.243 119.059 115.700 0.194 0.000 2.533 112 S HA 0.293 4.762 4.470 -0.001 0.000 0.271 112 S C 0.406 175.117 174.600 0.185 0.000 1.143 112 S CA -0.027 58.293 58.200 0.200 0.000 0.891 112 S CB 2.136 65.521 63.200 0.309 0.000 1.105 112 S HN 0.931 nan 8.310 nan 0.000 0.468 113 S N 0.608 116.364 115.700 0.093 0.000 2.631 113 S HA 0.376 4.846 4.470 -0.001 0.000 0.217 113 S C 0.802 175.419 174.600 0.030 0.000 0.958 113 S CA -0.058 58.182 58.200 0.067 0.000 0.920 113 S CB -0.185 63.035 63.200 0.033 0.000 0.776 113 S HN 0.935 nan 8.310 nan 0.000 0.517 114 A N 1.987 124.782 122.820 -0.042 0.000 2.466 114 A HA 0.320 4.639 4.320 -0.001 0.000 0.238 114 A C 0.314 177.829 177.584 -0.115 0.000 1.074 114 A CA -0.329 51.552 52.037 -0.260 0.000 0.774 114 A CB 0.080 18.607 19.000 -0.788 0.000 1.015 114 A HN 0.530 nan 8.150 nan 0.000 0.498 115 K N 1.454 121.785 120.400 -0.115 0.000 2.368 115 K HA 0.219 4.539 4.320 -0.001 0.000 0.282 115 K C 0.263 176.980 176.600 0.196 0.000 1.035 115 K CA 0.389 56.701 56.287 0.041 0.000 0.973 115 K CB 0.325 32.833 32.500 0.013 0.000 0.957 115 K HN 0.781 nan 8.250 nan 0.000 0.474 116 T N 0.216 114.959 114.554 0.315 0.000 2.752 116 T HA 0.155 4.504 4.350 -0.001 0.000 0.295 116 T C 0.220 175.094 174.700 0.290 0.000 0.923 116 T CA -0.860 61.489 62.100 0.415 0.000 1.112 116 T CB 0.272 69.302 68.868 0.270 0.000 0.884 116 T HN 0.604 nan 8.240 nan 0.000 0.525 117 T N 0.389 115.153 114.554 0.349 0.000 2.907 117 T HA 0.774 5.123 4.350 -0.001 0.000 0.292 117 T C 0.036 174.933 174.700 0.329 0.000 1.043 117 T CA -1.033 61.222 62.100 0.259 0.000 1.003 117 T CB 1.589 70.567 68.868 0.184 0.000 1.084 117 T HN 0.942 nan 8.240 nan 0.000 0.483 118 A N 2.920 125.886 122.820 0.243 0.000 2.351 118 A HA 0.727 5.047 4.320 -0.001 0.000 0.257 118 A C -2.062 175.631 177.584 0.182 0.000 1.087 118 A CA -1.428 50.764 52.037 0.258 0.000 0.798 118 A CB -0.478 18.611 19.000 0.148 0.000 1.033 118 A HN 0.773 nan 8.150 nan 0.000 0.488 119 P HA 0.332 nan 4.420 nan 0.000 0.279 119 P C -0.667 176.610 177.300 -0.038 0.000 1.276 119 P CA -0.363 62.767 63.100 0.051 0.000 0.801 119 P CB 1.090 32.747 31.700 -0.072 0.000 1.127 120 S N -0.932 114.690 115.700 -0.130 0.000 2.733 120 S HA 0.401 4.871 4.470 -0.001 0.000 0.307 120 S C -0.280 173.886 174.600 -0.723 0.000 1.127 120 S CA -0.758 57.226 58.200 -0.359 0.000 1.097 120 S CB 0.053 63.080 63.200 -0.287 0.000 1.003 120 S HN 0.171 nan 8.310 nan 0.000 0.477 121 V N 4.155 123.744 119.914 -0.541 0.000 2.555 121 V HA 0.344 4.464 4.120 -0.001 0.000 0.286 121 V C -0.970 174.804 176.094 -0.535 0.000 1.044 121 V CA -0.213 61.824 62.300 -0.440 0.000 1.026 121 V CB -0.582 31.100 31.823 -0.234 0.000 0.981 121 V HN 0.836 nan 8.190 nan 0.000 0.480 122 Y N 5.080 125.380 120.300 0.000 0.000 2.361 122 Y HA 0.498 5.048 4.550 -0.001 0.000 0.337 122 Y C -2.448 173.460 175.900 0.014 0.000 0.965 122 Y CA -3.409 54.699 58.100 0.012 0.000 1.091 122 Y CB 1.789 40.263 38.460 0.022 0.000 1.182 122 Y HN 0.463 nan 8.280 nan 0.000 0.450 123 P HA 0.140 nan 4.420 nan 0.000 0.280 123 P C -0.626 176.749 177.300 0.126 0.000 1.300 123 P CA -0.283 62.891 63.100 0.123 0.000 0.785 123 P CB 0.608 32.380 31.700 0.119 0.000 0.874 124 L N 5.410 126.702 121.223 0.115 0.000 2.404 124 L HA 0.069 4.408 4.340 -0.001 0.000 0.277 124 L C 0.589 177.486 176.870 0.046 0.000 1.184 124 L CA -0.244 54.646 54.840 0.084 0.000 1.013 124 L CB -0.715 41.397 42.059 0.088 0.000 1.318 124 L HN 0.211 nan 8.230 nan 0.000 0.435 125 V N 2.588 122.538 119.914 0.060 0.000 2.715 125 V HA 0.463 4.583 4.120 -0.001 0.000 0.299 125 V C -1.676 174.440 176.094 0.037 0.000 1.054 125 V CA -1.519 60.820 62.300 0.065 0.000 1.077 125 V CB -0.137 31.769 31.823 0.139 0.000 0.972 125 V HN 0.575 nan 8.190 nan 0.000 0.484 126 P HA 0.160 nan 4.420 nan 0.000 0.269 126 P C -0.100 177.238 177.300 0.064 0.000 1.215 126 P CA -0.240 62.877 63.100 0.029 0.000 0.780 126 P CB 0.456 32.186 31.700 0.051 0.000 0.898 127 V N 1.436 121.375 119.914 0.043 0.000 2.752 127 V HA -0.160 3.959 4.120 -0.001 0.000 0.306 127 V C 1.442 177.569 176.094 0.055 0.000 1.099 127 V CA -0.197 62.127 62.300 0.040 0.000 1.240 127 V CB -0.520 31.319 31.823 0.027 0.000 0.887 127 V HN 0.833 nan 8.190 nan 0.000 0.499 128 C N 6.639 125.968 119.300 0.049 0.000 2.738 128 C HA 0.445 4.905 4.460 -0.001 0.000 0.390 128 C C 1.237 176.254 174.990 0.044 0.000 1.311 128 C CA 0.450 59.499 59.018 0.051 0.000 1.385 128 C CB -2.636 25.127 27.740 0.038 0.000 2.175 128 C HN 1.806 nan 8.230 nan 0.000 0.607 129 G N 4.644 113.477 108.800 0.054 0.000 2.851 129 G HA2 0.443 4.402 3.960 -0.001 0.000 0.272 129 G HA3 0.443 4.402 3.960 -0.001 0.000 0.272 129 G C 0.395 175.322 174.900 0.044 0.000 1.100 129 G CA 0.131 45.258 45.100 0.045 0.000 1.197 129 G HN 2.784 nan 8.290 nan 0.000 0.561 130 G N -0.881 107.952 108.800 0.056 0.000 2.662 130 G HA2 0.511 4.470 3.960 -0.001 0.000 0.686 130 G HA3 0.511 4.470 3.960 -0.001 0.000 0.686 130 G C 0.164 175.090 174.900 0.045 0.000 1.271 130 G CA 0.439 45.568 45.100 0.049 0.000 0.816 130 G HN 2.606 nan 8.290 nan 0.000 0.608 131 T N -1.986 112.590 114.554 0.036 0.000 2.942 131 T HA 0.901 5.250 4.350 -0.001 0.000 0.289 131 T C 0.492 175.215 174.700 0.038 0.000 1.044 131 T CA 0.623 62.743 62.100 0.034 0.000 1.023 131 T CB 2.355 71.236 68.868 0.022 0.000 1.123 131 T HN 1.216 nan 8.240 nan 0.000 0.512 132 T N 0.022 114.599 114.554 0.038 0.000 2.644 132 T HA 0.702 5.051 4.350 -0.001 0.000 0.253 132 T C 1.229 175.945 174.700 0.026 0.000 0.910 132 T CA -0.125 61.998 62.100 0.039 0.000 1.066 132 T CB 0.901 69.801 68.868 0.053 0.000 1.484 132 T HN 0.867 nan 8.240 nan 0.000 0.560 133 G N -0.314 108.501 108.800 0.025 0.000 2.834 133 G HA2 0.067 4.027 3.960 -0.001 0.000 0.198 133 G HA3 0.067 4.027 3.960 -0.001 0.000 0.198 133 G C 1.631 176.549 174.900 0.031 0.000 1.070 133 G CA 0.867 45.987 45.100 0.033 0.000 0.771 133 G HN 0.592 nan 8.290 nan 0.000 0.601 134 S N 0.085 115.798 115.700 0.022 0.000 2.380 134 S HA -0.021 4.449 4.470 -0.001 0.000 0.229 134 S C 0.947 175.558 174.600 0.020 0.000 1.043 134 S CA 1.784 59.995 58.200 0.018 0.000 1.038 134 S CB -0.155 63.052 63.200 0.012 0.000 0.872 134 S HN 0.262 nan 8.310 nan 0.000 0.456 135 S N -0.606 115.104 115.700 0.017 0.000 2.546 135 S HA 0.650 5.119 4.470 -0.001 0.000 0.274 135 S C -1.261 173.346 174.600 0.011 0.000 1.121 135 S CA -0.800 57.408 58.200 0.013 0.000 0.887 135 S CB 2.232 65.431 63.200 -0.001 0.000 1.094 135 S HN 0.153 nan 8.310 nan 0.000 0.474 136 V N 2.130 122.050 119.914 0.010 0.000 2.555 136 V HA 0.578 4.697 4.120 -0.001 0.000 0.302 136 V C -0.150 175.897 176.094 -0.079 0.000 1.038 136 V CA -0.622 61.675 62.300 -0.006 0.000 0.887 136 V CB 1.966 33.825 31.823 0.060 0.000 0.991 136 V HN 0.926 nan 8.190 nan 0.000 0.434 137 T N 5.596 120.091 114.554 -0.098 0.000 2.795 137 T HA 0.505 4.854 4.350 -0.001 0.000 0.282 137 T C 0.363 174.941 174.700 -0.203 0.000 0.980 137 T CA -0.409 61.607 62.100 -0.140 0.000 1.012 137 T CB 1.558 70.376 68.868 -0.083 0.000 0.936 137 T HN 0.250 nan 8.240 nan 0.000 0.457 138 L N 1.763 122.819 121.223 -0.278 0.000 2.597 138 L HA 0.695 5.035 4.340 -0.001 0.000 0.188 138 L C 1.355 178.179 176.870 -0.076 0.000 1.333 138 L CA 0.964 55.627 54.840 -0.294 0.000 1.543 138 L CB -1.495 40.318 42.059 -0.411 0.000 1.504 138 L HN 0.980 nan 8.230 nan 0.000 0.813 139 G N -1.398 107.456 108.800 0.090 0.000 2.459 139 G HA2 0.023 3.982 3.960 -0.001 0.000 0.685 139 G HA3 0.023 3.982 3.960 -0.001 0.000 0.685 139 G C -1.465 173.672 174.900 0.394 0.000 1.303 139 G CA -0.391 44.871 45.100 0.269 0.000 0.907 139 G HN 0.617 nan 8.290 nan 0.000 0.632 140 c N 0.093 118.899 118.600 0.343 0.000 3.082 140 c HA 0.857 5.426 4.570 -0.001 0.000 0.324 140 c C -1.098 173.081 174.090 0.149 0.000 1.210 140 c CA -0.489 55.944 56.329 0.174 0.000 1.366 140 c CB 1.145 43.643 42.510 -0.019 0.000 1.756 140 c HN 1.578 nan 8.230 nan 0.000 0.485 141 L N 4.840 126.133 121.223 0.117 0.000 2.431 141 L HA 0.866 5.205 4.340 -0.001 0.000 0.266 141 L C -0.866 176.059 176.870 0.090 0.000 0.978 141 L CA -0.211 54.712 54.840 0.138 0.000 0.822 141 L CB 2.234 44.408 42.059 0.190 0.000 1.310 141 L HN 0.661 nan 8.230 nan 0.000 0.409 142 V N 1.871 121.837 119.914 0.086 0.000 2.380 142 V HA 0.609 4.729 4.120 -0.001 0.000 0.286 142 V C -0.540 175.661 176.094 0.177 0.000 1.015 142 V CA -0.715 61.610 62.300 0.042 0.000 0.834 142 V CB 1.074 32.863 31.823 -0.056 0.000 1.009 142 V HN 0.818 nan 8.190 nan 0.000 0.428 143 K N 3.641 124.143 120.400 0.171 0.000 2.206 143 K HA 0.682 5.001 4.320 -0.001 0.000 0.264 143 K C 0.679 177.388 176.600 0.183 0.000 0.967 143 K CA 0.144 56.555 56.287 0.206 0.000 0.844 143 K CB 1.445 34.092 32.500 0.245 0.000 1.099 143 K HN 1.684 nan 8.250 nan 0.000 0.441 144 G N 3.818 112.708 108.800 0.151 0.000 2.341 144 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.278 144 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.278 144 G C -0.928 174.072 174.900 0.168 0.000 1.111 144 G CA 0.597 45.763 45.100 0.110 0.000 0.982 144 G HN 0.673 nan 8.290 nan 0.000 0.502 145 Y N -1.336 119.018 120.300 0.090 0.000 2.468 145 Y HA 0.872 5.422 4.550 -0.001 0.000 0.342 145 Y C -0.631 175.411 175.900 0.237 0.000 1.021 145 Y CA -3.060 55.054 58.100 0.025 0.000 1.079 145 Y CB 1.695 39.989 38.460 -0.277 0.000 1.226 145 Y HN 0.457 nan 8.280 nan 0.000 0.460 146 F N 5.535 125.579 119.950 0.156 0.000 2.604 146 F HA 0.684 5.211 4.527 -0.000 0.000 0.316 146 F C -2.936 173.078 175.800 0.357 0.000 1.136 146 F CA -2.060 56.071 58.000 0.219 0.000 0.989 146 F CB 2.403 41.490 39.000 0.146 0.000 1.258 146 F HN 0.458 nan 8.300 nan 0.000 0.451 147 P HA 0.323 nan 4.420 nan 0.000 0.346 147 P C -1.067 176.148 177.300 -0.143 0.000 1.263 147 P CA -0.276 62.436 63.100 -0.646 0.000 0.777 147 P CB 1.065 32.174 31.700 -0.985 0.000 1.541 148 E N -0.067 119.948 120.200 -0.308 0.000 2.371 148 E HA 0.259 4.609 4.350 -0.001 0.000 0.257 148 E C -1.839 174.739 176.600 -0.037 0.000 1.134 148 E CA -1.278 55.029 56.400 -0.156 0.000 0.919 148 E CB -0.260 29.271 29.700 -0.281 0.000 1.025 148 E HN 0.402 nan 8.360 nan 0.000 0.438 149 P HA 0.306 nan 4.420 nan 0.000 0.289 149 P C -1.304 175.999 177.300 0.004 0.000 1.300 149 P CA -0.568 62.526 63.100 -0.009 0.000 0.828 149 P CB 1.028 32.715 31.700 -0.021 0.000 1.235 150 V N -0.241 119.622 119.914 -0.084 0.000 2.733 150 V HA 0.479 4.598 4.120 -0.001 0.000 0.306 150 V C -0.945 175.077 176.094 -0.121 0.000 1.084 150 V CA -0.448 61.741 62.300 -0.185 0.000 0.905 150 V CB 1.960 33.453 31.823 -0.551 0.000 1.010 150 V HN 0.802 nan 8.190 nan 0.000 0.424 151 T N 5.845 120.338 114.554 -0.102 0.000 2.743 151 T HA 0.569 4.919 4.350 -0.001 0.000 0.292 151 T C -0.597 174.047 174.700 -0.094 0.000 0.972 151 T CA -0.522 61.533 62.100 -0.075 0.000 0.967 151 T CB 1.169 70.005 68.868 -0.054 0.000 0.926 151 T HN 0.569 nan 8.240 nan 0.000 0.459 152 L N 4.976 126.154 121.223 -0.076 0.000 2.296 152 L HA 0.684 5.024 4.340 -0.001 0.000 0.286 152 L C -0.339 176.493 176.870 -0.064 0.000 1.023 152 L CA -0.077 54.703 54.840 -0.100 0.000 0.812 152 L CB 1.192 43.213 42.059 -0.064 0.000 1.223 152 L HN 1.103 nan 8.230 nan 0.000 0.421 153 T N 0.498 114.968 114.554 -0.139 0.000 2.865 153 T HA 0.600 4.949 4.350 -0.001 0.000 0.294 153 T C -1.325 173.260 174.700 -0.191 0.000 1.119 153 T CA -0.650 61.421 62.100 -0.048 0.000 1.007 153 T CB 1.506 70.364 68.868 -0.016 0.000 1.225 153 T HN 0.536 nan 8.240 nan 0.000 0.515 154 W N 1.179 122.471 121.300 -0.013 0.000 2.538 154 W HA 0.558 5.217 4.660 -0.001 0.000 0.322 154 W C -0.071 176.449 176.519 0.002 0.000 1.028 154 W CA -0.484 56.858 57.345 -0.005 0.000 1.228 154 W CB 0.791 30.246 29.460 -0.009 0.000 1.356 154 W HN 0.797 nan 8.180 nan 0.000 0.452 155 N N 2.345 121.150 118.700 0.176 0.000 2.725 155 N HA -0.260 4.480 4.740 -0.001 0.000 0.251 155 N C 0.536 176.090 175.510 0.073 0.000 1.031 155 N CA 1.675 54.796 53.050 0.118 0.000 0.720 155 N CB -1.488 37.085 38.487 0.143 0.000 0.930 155 N HN 0.617 nan 8.380 nan 0.000 0.543 156 S N -2.110 113.613 115.700 0.038 0.000 3.561 156 S HA -0.222 4.247 4.470 -0.001 0.000 0.318 156 S C 1.215 175.835 174.600 0.033 0.000 1.181 156 S CA 2.044 60.256 58.200 0.021 0.000 0.916 156 S CB -1.459 61.751 63.200 0.016 0.000 0.966 156 S HN 2.009 nan 8.310 nan 0.000 0.550 157 G N -1.239 107.596 108.800 0.059 0.000 2.179 157 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.260 157 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.260 157 G C 0.784 175.719 174.900 0.059 0.000 0.977 157 G CA 0.822 45.960 45.100 0.063 0.000 0.641 157 G HN 1.170 nan 8.290 nan 0.000 0.533 158 S N -0.814 114.924 115.700 0.063 0.000 2.406 158 S HA 0.119 4.588 4.470 -0.001 0.000 0.228 158 S C 1.187 175.818 174.600 0.051 0.000 1.020 158 S CA 0.955 59.185 58.200 0.050 0.000 0.965 158 S CB 0.073 63.302 63.200 0.048 0.000 0.798 158 S HN 0.527 nan 8.310 nan 0.000 0.488 159 L N 2.482 123.753 121.223 0.079 0.000 2.423 159 L HA 0.321 4.660 4.340 -0.001 0.000 0.249 159 L C 0.555 177.443 176.870 0.030 0.000 1.276 159 L CA 0.068 54.941 54.840 0.056 0.000 1.199 159 L CB -0.025 42.084 42.059 0.084 0.000 1.407 159 L HN -0.036 nan 8.230 nan 0.000 0.410 160 S N 0.750 116.456 115.700 0.009 0.000 2.577 160 S HA 0.406 4.876 4.470 -0.001 0.000 0.239 160 S C -0.196 174.375 174.600 -0.048 0.000 1.236 160 S CA -0.318 57.875 58.200 -0.012 0.000 1.233 160 S CB -0.332 62.867 63.200 -0.001 0.000 0.908 160 S HN 0.542 nan 8.310 nan 0.000 0.493 161 S N 0.385 116.042 115.700 -0.073 0.000 2.677 161 S HA 0.618 5.087 4.470 -0.001 0.000 0.283 161 S C 0.313 174.838 174.600 -0.125 0.000 1.159 161 S CA -0.271 57.878 58.200 -0.086 0.000 1.001 161 S CB 1.476 64.642 63.200 -0.057 0.000 1.032 161 S HN 0.838 nan 8.310 nan 0.000 0.487 162 G N 1.717 110.431 108.800 -0.143 0.000 2.298 162 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.287 162 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.287 162 G C -0.258 174.509 174.900 -0.222 0.000 1.075 162 G CA 0.017 45.022 45.100 -0.158 0.000 0.960 162 G HN 0.781 nan 8.290 nan 0.000 0.502 163 V N 1.496 121.231 119.914 -0.298 0.000 2.435 163 V HA 0.499 4.618 4.120 -0.001 0.000 0.290 163 V C 0.111 175.957 176.094 -0.414 0.000 1.030 163 V CA -0.983 61.130 62.300 -0.312 0.000 0.881 163 V CB 1.763 33.450 31.823 -0.227 0.000 0.983 163 V HN 0.413 nan 8.190 nan 0.000 0.445 164 H N 2.981 121.925 119.070 -0.209 0.000 2.718 164 H HA 0.319 4.874 4.556 -0.001 0.000 0.295 164 H C -0.012 175.070 175.328 -0.411 0.000 1.051 164 H CA -0.272 55.559 56.048 -0.361 0.000 1.260 164 H CB 1.648 31.163 29.762 -0.412 0.000 1.403 164 H HN 0.737 nan 8.280 nan 0.000 0.488 165 T N 1.497 115.901 114.554 -0.250 0.000 2.733 165 T HA 0.397 4.747 4.350 -0.001 0.000 0.294 165 T C 0.007 174.594 174.700 -0.189 0.000 0.956 165 T CA -0.680 61.368 62.100 -0.087 0.000 0.987 165 T CB -0.083 68.795 68.868 0.016 0.000 0.920 165 T HN 0.082 nan 8.240 nan 0.000 0.470 166 F N 4.727 124.749 119.950 0.120 0.000 2.404 166 F HA 0.431 4.958 4.527 -0.001 0.000 0.345 166 F C -1.572 174.285 175.800 0.095 0.000 1.110 166 F CA -2.564 55.497 58.000 0.102 0.000 1.130 166 F CB 0.762 39.820 39.000 0.096 0.000 1.129 166 F HN 0.420 nan 8.300 nan 0.000 0.500 167 P HA 0.147 nan 4.420 nan 0.000 0.269 167 P C -0.761 176.658 177.300 0.199 0.000 1.209 167 P CA -0.308 62.895 63.100 0.172 0.000 0.776 167 P CB 0.741 32.520 31.700 0.132 0.000 0.876 168 A N 3.486 126.420 122.820 0.190 0.000 2.407 168 A HA 0.495 4.815 4.320 -0.001 0.000 0.248 168 A C -0.020 177.719 177.584 0.258 0.000 1.082 168 A CA -0.233 51.948 52.037 0.240 0.000 0.785 168 A CB -0.240 18.909 19.000 0.248 0.000 1.020 168 A HN 0.560 nan 8.150 nan 0.000 0.489 169 L N 1.235 122.597 121.223 0.233 0.000 2.354 169 L HA 0.436 4.775 4.340 -0.001 0.000 0.264 169 L C -0.743 176.143 176.870 0.026 0.000 1.008 169 L CA -0.711 54.217 54.840 0.146 0.000 0.819 169 L CB 1.948 44.057 42.059 0.083 0.000 1.339 169 L HN 0.597 nan 8.230 nan 0.000 0.420 170 L N 2.405 123.568 121.223 -0.100 0.000 2.278 170 L HA 0.350 4.689 4.340 -0.001 0.000 0.287 170 L C -0.196 176.583 176.870 -0.151 0.000 1.072 170 L CA 0.255 54.931 54.840 -0.273 0.000 0.819 170 L CB 0.784 42.663 42.059 -0.300 0.000 1.176 170 L HN 0.541 nan 8.230 nan 0.000 0.435 171 Q N 2.315 122.025 119.800 -0.149 0.000 2.290 171 Q HA 0.244 4.584 4.340 -0.001 0.000 0.269 171 Q C -0.206 175.734 176.000 -0.099 0.000 1.016 171 Q CA -0.383 55.365 55.803 -0.091 0.000 0.754 171 Q CB 1.585 30.294 28.738 -0.048 0.000 1.247 171 Q HN 0.690 nan 8.270 nan 0.000 0.451 172 S N 2.680 118.326 115.700 -0.090 0.000 3.587 172 S HA -0.237 4.232 4.470 -0.001 0.000 0.337 172 S C 0.733 175.259 174.600 -0.123 0.000 1.119 172 S CA 1.021 59.169 58.200 -0.087 0.000 0.976 172 S CB -1.653 61.510 63.200 -0.061 0.000 0.922 172 S HN 1.338 nan 8.310 nan 0.000 0.503 173 G N -0.878 107.823 108.800 -0.165 0.000 2.143 173 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.248 173 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.248 173 G C -0.179 174.550 174.900 -0.285 0.000 0.991 173 G CA 0.486 45.449 45.100 -0.227 0.000 0.689 173 G HN 0.777 nan 8.290 nan 0.000 0.522 174 L N -1.259 119.813 121.223 -0.252 0.000 2.409 174 L HA 0.607 4.946 4.340 -0.001 0.000 0.262 174 L C -0.250 176.444 176.870 -0.293 0.000 0.992 174 L CA -1.573 53.139 54.840 -0.213 0.000 0.817 174 L CB 1.582 43.588 42.059 -0.089 0.000 1.350 174 L HN 0.043 nan 8.230 nan 0.000 0.411 175 Y N 0.285 120.427 120.300 -0.262 0.000 2.319 175 Y HA 0.386 4.935 4.550 -0.000 0.000 0.328 175 Y C 0.337 176.081 175.900 -0.259 0.000 1.133 175 Y CA -0.102 57.748 58.100 -0.416 0.000 1.265 175 Y CB 1.387 39.244 38.460 -1.006 0.000 1.218 175 Y HN 0.344 nan 8.280 nan 0.000 0.508 176 T N 5.413 120.023 114.554 0.093 0.000 2.840 176 T HA 0.510 4.859 4.350 -0.001 0.000 0.287 176 T C -1.159 173.672 174.700 0.217 0.000 0.991 176 T CA -0.621 61.578 62.100 0.164 0.000 0.964 176 T CB 0.738 69.665 68.868 0.099 0.000 0.954 176 T HN 0.484 nan 8.240 nan 0.000 0.438 177 L N 3.257 124.647 121.223 0.278 0.000 2.354 177 L HA 0.853 5.192 4.340 -0.001 0.000 0.269 177 L C -0.381 176.605 176.870 0.193 0.000 1.005 177 L CA -0.319 54.672 54.840 0.252 0.000 0.819 177 L CB 1.776 44.011 42.059 0.294 0.000 1.311 177 L HN 0.783 nan 8.230 nan 0.000 0.423 178 S N 2.013 117.841 115.700 0.214 0.000 2.599 178 S HA 0.870 5.340 4.470 -0.001 0.000 0.287 178 S C -0.818 174.041 174.600 0.432 0.000 1.105 178 S CA -0.683 57.648 58.200 0.219 0.000 0.899 178 S CB 1.882 65.117 63.200 0.059 0.000 1.100 178 S HN 0.691 nan 8.310 nan 0.000 0.482 179 S N 0.248 116.213 115.700 0.441 0.000 2.570 179 S HA 0.842 5.312 4.470 -0.001 0.000 0.270 179 S C -1.543 173.376 174.600 0.532 0.000 1.149 179 S CA -0.297 58.243 58.200 0.567 0.000 0.837 179 S CB 1.374 64.888 63.200 0.524 0.000 1.124 179 S HN 1.750 nan 8.310 nan 0.000 0.465 180 S N 1.050 116.989 115.700 0.398 0.000 2.536 180 S HA 0.801 5.270 4.470 -0.001 0.000 0.271 180 S C -0.856 173.620 174.600 -0.207 0.000 1.134 180 S CA -0.570 57.706 58.200 0.126 0.000 0.897 180 S CB 0.948 64.261 63.200 0.188 0.000 1.094 180 S HN 1.601 nan 8.310 nan 0.000 0.473 181 V N -0.841 118.765 119.914 -0.514 0.000 2.769 181 V HA 0.919 5.038 4.120 -0.001 0.000 0.312 181 V C -0.634 175.262 176.094 -0.331 0.000 1.061 181 V CA -0.618 61.338 62.300 -0.572 0.000 0.931 181 V CB 1.567 32.770 31.823 -1.032 0.000 1.010 181 V HN 0.960 nan 8.190 nan 0.000 0.433 182 T N 3.643 118.065 114.554 -0.219 0.000 2.815 182 T HA 0.720 5.069 4.350 -0.001 0.000 0.289 182 T C -0.231 174.402 174.700 -0.111 0.000 1.000 182 T CA -0.381 61.639 62.100 -0.134 0.000 0.958 182 T CB 1.125 69.955 68.868 -0.064 0.000 0.944 182 T HN 1.314 nan 8.240 nan 0.000 0.442 183 V N 0.396 120.257 119.914 -0.088 0.000 3.126 183 V HA 0.866 4.986 4.120 -0.001 0.000 0.314 183 V C 0.481 176.578 176.094 0.005 0.000 1.138 183 V CA -1.336 60.943 62.300 -0.036 0.000 1.034 183 V CB 1.286 33.101 31.823 -0.014 0.000 1.075 183 V HN 0.873 nan 8.190 nan 0.000 0.442 184 T N -1.186 113.383 114.554 0.025 0.000 2.855 184 T HA 0.123 4.473 4.350 -0.001 0.000 0.314 184 T C 1.176 175.917 174.700 0.069 0.000 1.077 184 T CA 0.705 62.828 62.100 0.037 0.000 1.095 184 T CB 0.912 69.799 68.868 0.032 0.000 0.987 184 T HN 0.942 nan 8.240 nan 0.000 0.546 185 S N 0.930 116.669 115.700 0.064 0.000 2.442 185 S HA -0.091 4.378 4.470 -0.001 0.000 0.236 185 S C 1.753 176.407 174.600 0.089 0.000 1.007 185 S CA 0.713 58.965 58.200 0.086 0.000 0.965 185 S CB -0.572 62.665 63.200 0.062 0.000 0.773 185 S HN 0.708 nan 8.310 nan 0.000 0.504 186 N N 0.139 118.880 118.700 0.068 0.000 2.392 186 N HA 0.058 4.798 4.740 -0.001 0.000 0.177 186 N C 1.428 176.976 175.510 0.064 0.000 1.066 186 N CA 0.733 53.814 53.050 0.052 0.000 0.895 186 N CB -0.328 38.179 38.487 0.033 0.000 0.988 186 N HN 0.327 nan 8.380 nan 0.000 0.457 187 T N -0.622 113.990 114.554 0.096 0.000 2.812 187 T HA -0.085 4.264 4.350 -0.001 0.000 0.264 187 T C 0.269 175.082 174.700 0.188 0.000 1.042 187 T CA 0.866 63.038 62.100 0.119 0.000 1.140 187 T CB 0.227 69.164 68.868 0.115 0.000 0.870 187 T HN 0.291 nan 8.240 nan 0.000 0.445 188 W N 2.579 123.888 121.300 0.014 0.000 2.702 188 W HA 0.454 5.113 4.660 -0.001 0.000 0.331 188 W C -2.529 174.002 176.519 0.021 0.000 1.049 188 W CA -2.344 55.015 57.345 0.023 0.000 1.230 188 W CB 1.664 31.141 29.460 0.027 0.000 1.408 188 W HN -0.182 nan 8.180 nan 0.000 0.492 189 P HA 0.165 nan 4.420 nan 0.000 0.236 189 P C 0.320 177.316 177.300 -0.508 0.000 1.749 189 P CA 0.189 62.534 63.100 -1.258 0.000 0.994 189 P CB 0.692 31.448 31.700 -1.575 0.000 1.599 190 S N -0.380 115.184 115.700 -0.226 0.000 2.335 190 S HA -0.091 4.378 4.470 -0.001 0.000 0.217 190 S C 1.031 175.593 174.600 -0.063 0.000 1.032 190 S CA 0.698 58.832 58.200 -0.110 0.000 0.985 190 S CB -0.292 62.883 63.200 -0.042 0.000 0.896 190 S HN 0.343 nan 8.310 nan 0.000 0.445 191 Q N 2.664 122.467 119.800 0.004 0.000 2.322 191 Q HA 0.194 4.534 4.340 -0.001 0.000 0.256 191 Q C -0.865 175.208 176.000 0.123 0.000 0.960 191 Q CA -0.444 55.395 55.803 0.060 0.000 0.934 191 Q CB 0.674 29.467 28.738 0.091 0.000 1.200 191 Q HN 0.372 nan 8.270 nan 0.000 0.435 192 T N 2.546 117.158 114.554 0.095 0.000 2.751 192 T HA 0.328 4.677 4.350 -0.001 0.000 0.290 192 T C 0.277 175.131 174.700 0.257 0.000 0.919 192 T CA -0.327 61.871 62.100 0.163 0.000 1.136 192 T CB -0.130 68.793 68.868 0.092 0.000 0.875 192 T HN 0.441 nan 8.240 nan 0.000 0.532 193 I N 3.779 124.603 120.570 0.423 0.000 2.353 193 I HA 0.298 4.468 4.170 -0.001 0.000 0.293 193 I C 0.501 176.804 176.117 0.310 0.000 0.992 193 I CA -0.670 60.844 61.300 0.356 0.000 1.268 193 I CB 1.351 39.556 38.000 0.340 0.000 1.387 193 I HN 0.636 nan 8.210 nan 0.000 0.478 194 T N 4.469 119.159 114.554 0.226 0.000 2.823 194 T HA 0.210 4.560 4.350 -0.001 0.000 0.279 194 T C -0.588 174.062 174.700 -0.084 0.000 0.998 194 T CA -0.457 61.696 62.100 0.088 0.000 0.994 194 T CB 1.518 70.412 68.868 0.044 0.000 0.960 194 T HN 0.676 nan 8.240 nan 0.000 0.448 195 c N 4.467 122.884 118.600 -0.306 0.000 2.325 195 c HA 0.531 5.100 4.570 -0.001 0.000 0.347 195 c C -0.324 173.494 174.090 -0.453 0.000 1.263 195 c CA -0.785 55.097 56.329 -0.745 0.000 1.806 195 c CB -1.786 40.275 42.510 -0.749 0.000 2.405 195 c HN 0.865 nan 8.230 nan 0.000 0.537 196 N N 4.377 122.797 118.700 -0.468 0.000 2.476 196 N HA 0.563 5.302 4.740 -0.001 0.000 0.257 196 N C -0.988 174.370 175.510 -0.253 0.000 0.970 196 N CA -0.361 52.528 53.050 -0.268 0.000 0.938 196 N CB 1.715 40.097 38.487 -0.174 0.000 1.144 196 N HN 0.484 nan 8.380 nan 0.000 0.500 197 V N 0.596 120.387 119.914 -0.204 0.000 2.628 197 V HA 0.906 5.026 4.120 -0.001 0.000 0.306 197 V C -0.301 175.712 176.094 -0.134 0.000 1.045 197 V CA -0.965 61.225 62.300 -0.184 0.000 0.905 197 V CB 1.597 33.301 31.823 -0.198 0.000 0.997 197 V HN 0.735 nan 8.190 nan 0.000 0.436 198 A N 2.495 125.242 122.820 -0.123 0.000 2.414 198 A HA 0.570 4.890 4.320 -0.001 0.000 0.286 198 A C -0.867 176.687 177.584 -0.051 0.000 1.073 198 A CA -0.463 51.526 52.037 -0.080 0.000 0.727 198 A CB 0.691 19.649 19.000 -0.070 0.000 1.215 198 A HN 1.007 nan 8.150 nan 0.000 0.430 199 H N 5.171 124.148 119.070 -0.155 0.000 2.691 199 H HA 0.324 4.879 4.556 -0.001 0.000 0.281 199 H C -2.169 173.109 175.328 -0.084 0.000 1.121 199 H CA -2.143 53.814 56.048 -0.153 0.000 1.254 199 H CB 1.437 31.097 29.762 -0.171 0.000 1.390 199 H HN 0.378 nan 8.280 nan 0.000 0.491 200 P HA -0.049 nan 4.420 nan 0.000 0.221 200 P C 1.283 178.422 177.300 -0.268 0.000 1.150 200 P CA 1.029 64.023 63.100 -0.176 0.000 0.800 200 P CB 0.271 31.914 31.700 -0.095 0.000 0.787 201 A N 0.334 122.886 122.820 -0.448 0.000 1.930 201 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 201 A C 2.236 179.603 177.584 -0.362 0.000 1.175 201 A CA 2.093 53.910 52.037 -0.367 0.000 0.627 201 A CB -1.343 17.500 19.000 -0.261 0.000 0.815 201 A HN 0.345 nan 8.150 nan 0.000 0.443 202 S N -2.414 112.927 115.700 -0.598 0.000 2.524 202 S HA 0.170 4.639 4.470 -0.001 0.000 0.216 202 S C 0.942 175.457 174.600 -0.141 0.000 0.987 202 S CA 0.927 58.984 58.200 -0.238 0.000 0.909 202 S CB -0.115 63.042 63.200 -0.071 0.000 0.781 202 S HN 0.785 nan 8.310 nan 0.000 0.521 203 S N 0.108 115.702 115.700 -0.177 0.000 2.981 203 S HA -0.149 4.321 4.470 -0.001 0.000 0.274 203 S C 0.202 174.764 174.600 -0.065 0.000 1.297 203 S CA 1.516 59.656 58.200 -0.100 0.000 1.266 203 S CB -2.201 60.959 63.200 -0.066 0.000 1.542 203 S HN 0.771 nan 8.310 nan 0.000 0.674 204 T N 2.739 117.262 114.554 -0.052 0.000 2.743 204 T HA 0.520 4.869 4.350 -0.001 0.000 0.292 204 T C -0.275 174.416 174.700 -0.016 0.000 0.972 204 T CA -0.566 61.522 62.100 -0.020 0.000 0.967 204 T CB 1.276 70.148 68.868 0.006 0.000 0.926 204 T HN 0.522 nan 8.240 nan 0.000 0.459 205 K N 1.034 121.416 120.400 -0.031 0.000 2.507 205 K HA 0.739 5.058 4.320 -0.001 0.000 0.251 205 K C -1.608 174.962 176.600 -0.049 0.000 0.943 205 K CA -0.853 55.408 56.287 -0.043 0.000 0.794 205 K CB 1.559 34.029 32.500 -0.050 0.000 1.188 205 K HN 0.275 nan 8.250 nan 0.000 0.428 206 V N 2.480 122.356 119.914 -0.064 0.000 2.577 206 V HA 0.346 4.466 4.120 -0.001 0.000 0.303 206 V C -1.152 174.891 176.094 -0.086 0.000 1.042 206 V CA -0.852 61.410 62.300 -0.064 0.000 0.872 206 V CB 1.921 33.711 31.823 -0.055 0.000 0.998 206 V HN 0.841 nan 8.190 nan 0.000 0.423 207 D N 4.037 124.391 120.400 -0.077 0.000 2.225 207 D HA 0.417 5.057 4.640 -0.001 0.000 0.248 207 D C -0.197 176.059 176.300 -0.074 0.000 1.096 207 D CA -0.369 53.574 54.000 -0.096 0.000 0.863 207 D CB 1.395 42.145 40.800 -0.084 0.000 1.156 207 D HN 0.229 nan 8.370 nan 0.000 0.450 208 K N 1.657 122.002 120.400 -0.091 0.000 2.274 208 K HA 0.229 4.549 4.320 -0.001 0.000 0.262 208 K C -0.007 176.584 176.600 -0.015 0.000 0.961 208 K CA -0.652 55.608 56.287 -0.045 0.000 0.833 208 K CB 2.311 34.785 32.500 -0.044 0.000 1.102 208 K HN 0.291 nan 8.250 nan 0.000 0.436 209 K N 4.290 124.709 120.400 0.032 0.000 2.312 209 K HA 0.215 4.534 4.320 -0.001 0.000 0.287 209 K C -0.281 176.400 176.600 0.136 0.000 1.062 209 K CA -0.339 55.999 56.287 0.084 0.000 0.934 209 K CB 0.313 32.861 32.500 0.080 0.000 1.027 209 K HN 0.509 nan 8.250 nan 0.000 0.478 210 I N 4.920 125.615 120.570 0.207 0.000 2.363 210 I HA 0.079 4.248 4.170 -0.001 0.000 0.292 210 I C -0.054 176.337 176.117 0.457 0.000 1.075 210 I CA 0.181 61.650 61.300 0.282 0.000 1.333 210 I CB 0.641 38.783 38.000 0.237 0.000 1.415 210 I HN 0.545 nan 8.210 nan 0.000 0.502 211 E N 7.880 128.288 120.200 0.347 0.000 2.248 211 E HA 0.437 4.787 4.350 -0.001 0.000 0.267 211 E C -2.205 174.565 176.600 0.283 0.000 0.877 211 E CA -1.778 54.794 56.400 0.287 0.000 0.759 211 E CB 1.922 31.700 29.700 0.129 0.000 1.182 211 E HN 0.384 nan 8.360 nan 0.000 0.418 212 P HA 0.000 nan 4.420 nan 0.000 0.216 212 P CA 0.000 63.253 63.100 0.255 0.000 0.800 212 P CB 0.000 31.805 31.700 0.176 0.000 0.726