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 2vhk_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFEIVNRcS YTVWAAASKG DAALDAGGRQ LNSGESWTIN VEPGTNGGKI DATA SEQUENCE WARTDCYFDD SGSGICKTGD cGGLLRcKRF GRPPTTLAEF SLNQYGKDYI DATA SEQUENCE DISNIKGFNV PMNFSPTTRG CRGVRCAADI VGQcPAKLKA PGGGcNDAcT DATA SEQUENCE VFQTSEYcCT TGKCGPTEYS RFFKRLCPDA FSYVLDKPTT VTCPGSSNYR DATA SEQUENCE VTFcPT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.653 177.584 0.115 0.000 1.274 1 A CA 0.000 52.089 52.037 0.087 0.000 0.836 1 A CB 0.000 19.109 19.000 0.181 0.000 0.831 2 T N -0.904 113.647 114.554 -0.005 0.000 2.875 2 T HA 0.774 5.112 4.350 -0.020 0.000 0.284 2 T C -0.839 173.830 174.700 -0.051 0.000 0.995 2 T CA -0.323 61.782 62.100 0.009 0.000 1.060 2 T CB 0.528 69.361 68.868 -0.057 0.000 0.967 2 T HN 0.593 nan 8.240 nan 0.000 0.476 3 F N 1.020 120.892 119.950 -0.131 0.000 2.496 3 F HA 0.395 4.913 4.527 -0.015 0.000 0.341 3 F C 0.433 176.122 175.800 -0.186 0.000 1.134 3 F CA -1.121 56.798 58.000 -0.134 0.000 0.968 3 F CB 1.878 40.740 39.000 -0.230 0.000 1.205 3 F HN 0.722 nan 8.300 nan 0.000 0.436 4 E N 4.722 124.918 120.200 -0.007 0.000 2.180 4 E HA 0.387 4.725 4.350 -0.020 0.000 0.283 4 E C -0.820 175.758 176.600 -0.037 0.000 1.061 4 E CA -0.181 56.196 56.400 -0.039 0.000 0.861 4 E CB 0.627 30.303 29.700 -0.039 0.000 1.056 4 E HN 0.538 nan 8.360 nan 0.000 0.407 5 I N 5.157 125.702 120.570 -0.043 0.000 2.330 5 I HA 0.237 4.395 4.170 -0.020 0.000 0.289 5 I C -0.721 175.406 176.117 0.017 0.000 1.001 5 I CA -0.876 60.393 61.300 -0.051 0.000 1.193 5 I CB 1.548 39.564 38.000 0.026 0.000 1.345 5 I HN 0.235 nan 8.210 nan 0.000 0.461 6 V N 5.299 125.169 119.914 -0.073 0.000 2.487 6 V HA 0.304 4.412 4.120 -0.020 0.000 0.298 6 V C -0.173 175.946 176.094 0.042 0.000 1.028 6 V CA -0.749 61.550 62.300 -0.003 0.000 0.860 6 V CB 1.888 33.696 31.823 -0.025 0.000 0.991 6 V HN 0.658 nan 8.190 nan 0.000 0.427 7 N N 3.933 122.706 118.700 0.121 0.000 2.500 7 N HA 0.286 5.014 4.740 -0.020 0.000 0.236 7 N C 0.759 176.292 175.510 0.037 0.000 1.022 7 N CA -0.259 52.888 53.050 0.162 0.000 0.935 7 N CB 0.655 39.203 38.487 0.102 0.000 1.147 7 N HN 0.519 nan 8.380 nan 0.000 0.512 8 R N 1.371 121.891 120.500 0.033 0.000 2.317 8 R HA 0.220 4.548 4.340 -0.020 0.000 0.208 8 R C 0.236 176.494 176.300 -0.071 0.000 0.914 8 R CA -0.184 55.910 56.100 -0.011 0.000 1.060 8 R CB -0.129 30.177 30.300 0.010 0.000 1.015 8 R HN 0.467 nan 8.270 nan 0.000 0.498 9 c N 0.972 119.474 118.600 -0.164 0.000 2.700 9 c HA 0.000 4.558 4.570 -0.020 0.000 0.397 9 c C 2.239 176.118 174.090 -0.350 0.000 1.301 9 c CA -0.263 55.817 56.329 -0.415 0.000 2.219 9 c CB 1.190 43.069 42.510 -1.052 0.000 2.699 9 c HN 0.490 nan 8.230 nan 0.000 0.669 10 S N -0.120 115.405 115.700 -0.291 0.000 2.561 10 S HA -0.002 4.456 4.470 -0.020 0.000 0.225 10 S C 0.017 174.604 174.600 -0.023 0.000 0.977 10 S CA 0.310 58.458 58.200 -0.087 0.000 0.926 10 S CB -0.468 62.755 63.200 0.037 0.000 0.769 10 S HN 0.815 nan 8.310 nan 0.000 0.533 11 Y N -0.232 120.078 120.300 0.018 0.000 2.487 11 Y HA 0.748 5.286 4.550 -0.020 0.000 0.337 11 Y C 0.089 175.965 175.900 -0.041 0.000 1.076 11 Y CA -1.542 56.562 58.100 0.006 0.000 1.115 11 Y CB -0.006 38.475 38.460 0.034 0.000 1.235 11 Y HN -0.225 nan 8.280 nan 0.000 0.468 12 T N 2.996 117.597 114.554 0.080 0.000 2.940 12 T HA 0.411 4.749 4.350 -0.020 0.000 0.309 12 T C 0.011 174.655 174.700 -0.093 0.000 1.056 12 T CA -0.189 61.811 62.100 -0.166 0.000 1.137 12 T CB 0.365 69.016 68.868 -0.361 0.000 0.976 12 T HN 0.801 nan 8.240 nan 0.000 0.547 13 V N 0.005 119.753 119.914 -0.275 0.000 3.074 13 V HA 0.687 4.795 4.120 -0.020 0.000 0.314 13 V C -1.320 174.591 176.094 -0.305 0.000 1.117 13 V CA -1.359 60.874 62.300 -0.111 0.000 1.014 13 V CB 2.260 33.973 31.823 -0.183 0.000 1.057 13 V HN 0.913 nan 8.190 nan 0.000 0.438 14 W N 1.957 123.227 121.300 -0.050 0.000 2.299 14 W HA 0.731 5.379 4.660 -0.020 0.000 0.319 14 W C 0.362 176.812 176.519 -0.115 0.000 1.008 14 W CA -0.360 56.954 57.345 -0.050 0.000 1.384 14 W CB 1.786 31.280 29.460 0.058 0.000 1.220 14 W HN 1.038 nan 8.180 nan 0.000 0.402 15 A N 2.841 125.698 122.820 0.061 0.000 2.466 15 A HA 0.655 4.963 4.320 -0.020 0.000 0.238 15 A C -0.096 177.468 177.584 -0.033 0.000 1.074 15 A CA 0.133 52.237 52.037 0.113 0.000 0.774 15 A CB 0.510 19.768 19.000 0.430 0.000 1.015 15 A HN 0.672 nan 8.150 nan 0.000 0.498 16 A N 0.138 122.759 122.820 -0.331 0.000 2.475 16 A HA 0.843 5.150 4.320 -0.020 0.000 0.301 16 A C -0.422 176.775 177.584 -0.646 0.000 1.059 16 A CA 0.058 51.665 52.037 -0.718 0.000 0.710 16 A CB 1.519 19.502 19.000 -1.696 0.000 1.288 16 A HN 2.507 nan 8.150 nan 0.000 0.408 17 A N 0.689 123.297 122.820 -0.353 0.000 2.429 17 A HA 0.843 5.151 4.320 -0.020 0.000 0.289 17 A C -0.566 177.060 177.584 0.069 0.000 1.043 17 A CA 0.202 52.191 52.037 -0.079 0.000 0.722 17 A CB 1.206 20.152 19.000 -0.090 0.000 1.243 17 A HN 2.092 nan 8.150 nan 0.000 0.415 18 S N 1.014 116.880 115.700 0.278 0.000 2.570 18 S HA 0.581 5.039 4.470 -0.020 0.000 0.270 18 S C -0.202 174.517 174.600 0.198 0.000 1.149 18 S CA -0.051 58.281 58.200 0.221 0.000 0.837 18 S CB 1.307 64.692 63.200 0.309 0.000 1.124 18 S HN 0.993 nan 8.310 nan 0.000 0.465 19 K N 1.315 121.705 120.400 -0.016 0.000 2.455 19 K HA 0.536 4.843 4.320 -0.020 0.000 0.206 19 K C 1.112 177.493 176.600 -0.365 0.000 1.027 19 K CA 0.238 56.501 56.287 -0.040 0.000 1.113 19 K CB 0.364 32.853 32.500 -0.018 0.000 0.850 19 K HN 1.161 nan 8.250 nan 0.000 0.503 20 G N 2.503 110.717 108.800 -0.977 0.000 2.345 20 G HA2 -0.309 3.639 3.960 -0.020 0.000 0.218 20 G HA3 -0.309 3.639 3.960 -0.020 0.000 0.218 20 G C 0.512 175.069 174.900 -0.572 0.000 1.058 20 G CA 0.373 44.619 45.100 -1.424 0.000 0.632 20 G HN 0.568 nan 8.290 nan 0.000 0.508 21 D N 0.682 120.889 120.400 -0.322 0.000 2.469 21 D HA 0.660 5.288 4.640 -0.020 0.000 0.215 21 D C 0.636 176.863 176.300 -0.121 0.000 1.154 21 D CA 1.075 54.970 54.000 -0.176 0.000 0.832 21 D CB 0.324 41.054 40.800 -0.116 0.000 1.008 21 D HN 1.572 nan 8.370 nan 0.000 0.506 22 A N -0.166 122.578 122.820 -0.128 0.000 2.599 22 A HA 0.678 4.986 4.320 -0.020 0.000 0.294 22 A C -0.886 176.669 177.584 -0.049 0.000 1.055 22 A CA -0.498 51.498 52.037 -0.068 0.000 0.683 22 A CB 0.808 19.782 19.000 -0.044 0.000 1.278 22 A HN 0.359 nan 8.150 nan 0.000 0.412 23 A N 0.703 123.513 122.820 -0.017 0.000 2.466 23 A HA 0.576 4.884 4.320 -0.020 0.000 0.238 23 A C -0.125 177.465 177.584 0.011 0.000 1.074 23 A CA 0.128 52.170 52.037 0.009 0.000 0.774 23 A CB -0.214 18.795 19.000 0.015 0.000 1.015 23 A HN 0.975 nan 8.150 nan 0.000 0.498 24 L N 2.360 123.594 121.223 0.019 0.000 2.282 24 L HA 0.302 4.630 4.340 -0.020 0.000 0.288 24 L C 0.824 177.685 176.870 -0.015 0.000 1.033 24 L CA -0.359 54.481 54.840 0.001 0.000 0.807 24 L CB 0.782 42.838 42.059 -0.005 0.000 1.209 24 L HN 1.087 nan 8.230 nan 0.000 0.423 25 D N 2.468 122.860 120.400 -0.013 0.000 3.393 25 D HA -0.326 4.302 4.640 -0.020 0.000 0.178 25 D C 1.049 177.389 176.300 0.066 0.000 1.201 25 D CA 1.586 55.589 54.000 0.004 0.000 1.086 25 D CB 0.018 40.769 40.800 -0.082 0.000 0.568 25 D HN 0.678 nan 8.370 nan 0.000 0.637 26 A N 0.079 122.996 122.820 0.161 0.000 2.119 26 A HA 0.348 4.656 4.320 -0.020 0.000 0.217 26 A C 1.974 179.640 177.584 0.136 0.000 1.153 26 A CA 2.604 54.743 52.037 0.169 0.000 0.692 26 A CB -0.507 18.639 19.000 0.244 0.000 0.799 26 A HN 1.684 nan 8.150 nan 0.000 0.458 27 G N -2.659 106.242 108.800 0.167 0.000 2.299 27 G HA2 0.160 4.108 3.960 -0.020 0.000 0.237 27 G HA3 0.160 4.108 3.960 -0.020 0.000 0.237 27 G C 0.854 175.812 174.900 0.096 0.000 1.027 27 G CA 0.369 45.524 45.100 0.092 0.000 0.619 27 G HN 2.076 nan 8.290 nan 0.000 0.513 28 G N -1.336 107.555 108.800 0.150 0.000 2.547 28 G HA2 0.743 4.691 3.960 -0.020 0.000 0.291 28 G HA3 0.743 4.691 3.960 -0.020 0.000 0.291 28 G C -1.360 173.321 174.900 -0.365 0.000 1.471 28 G CA 0.309 45.403 45.100 -0.010 0.000 0.798 28 G HN 0.748 nan 8.290 nan 0.000 0.504 29 R N -0.280 119.894 120.500 -0.544 0.000 2.664 29 R HA 0.284 4.612 4.340 -0.020 0.000 0.260 29 R C -1.130 174.897 176.300 -0.455 0.000 1.062 29 R CA -0.736 54.908 56.100 -0.760 0.000 0.902 29 R CB 1.884 31.135 30.300 -1.749 0.000 1.258 29 R HN 0.703 nan 8.270 nan 0.000 0.465 30 Q N 2.500 122.057 119.800 -0.405 0.000 2.332 30 Q HA 0.255 4.583 4.340 -0.020 0.000 0.263 30 Q C -1.247 174.450 176.000 -0.506 0.000 0.979 30 Q CA 0.061 55.476 55.803 -0.647 0.000 0.885 30 Q CB 0.654 29.073 28.738 -0.533 0.000 1.218 30 Q HN 0.275 nan 8.270 nan 0.000 0.405 31 L N 4.716 125.642 121.223 -0.495 0.000 2.377 31 L HA 0.363 4.691 4.340 -0.020 0.000 0.270 31 L C -0.510 176.180 176.870 -0.300 0.000 0.991 31 L CA -0.521 54.157 54.840 -0.271 0.000 0.851 31 L CB 1.351 43.368 42.059 -0.070 0.000 1.218 31 L HN 0.624 nan 8.230 nan 0.000 0.420 32 N N 0.521 119.073 118.700 -0.247 0.000 2.326 32 N HA 0.039 4.767 4.740 -0.020 0.000 0.239 32 N C 0.337 175.770 175.510 -0.128 0.000 1.301 32 N CA -0.168 52.766 53.050 -0.194 0.000 0.909 32 N CB 0.644 39.047 38.487 -0.139 0.000 1.156 32 N HN 0.504 nan 8.380 nan 0.000 0.462 33 S N -0.477 115.159 115.700 -0.106 0.000 2.596 33 S HA 0.260 4.718 4.470 -0.020 0.000 0.298 33 S C 1.265 175.831 174.600 -0.056 0.000 1.255 33 S CA 0.765 58.912 58.200 -0.088 0.000 1.083 33 S CB -0.876 62.281 63.200 -0.072 0.000 0.837 33 S HN 0.750 nan 8.310 nan 0.000 0.499 34 G N 3.758 112.533 108.800 -0.042 0.000 2.213 34 G HA2 -0.196 3.752 3.960 -0.020 0.000 0.236 34 G HA3 -0.196 3.752 3.960 -0.020 0.000 0.236 34 G C -0.114 174.780 174.900 -0.011 0.000 0.991 34 G CA 0.191 45.278 45.100 -0.022 0.000 0.629 34 G HN 0.705 nan 8.290 nan 0.000 0.517 35 E N 0.689 120.878 120.200 -0.017 0.000 2.373 35 E HA 0.554 4.892 4.350 -0.020 0.000 0.263 35 E C -0.298 176.325 176.600 0.038 0.000 1.073 35 E CA 0.279 56.678 56.400 -0.003 0.000 0.894 35 E CB 1.015 30.695 29.700 -0.034 0.000 1.008 35 E HN 0.204 nan 8.360 nan 0.000 0.420 36 S N 1.204 116.941 115.700 0.061 0.000 2.521 36 S HA 0.411 4.869 4.470 -0.020 0.000 0.295 36 S C -1.649 173.065 174.600 0.190 0.000 1.098 36 S CA -0.796 57.463 58.200 0.099 0.000 0.999 36 S CB 0.957 64.190 63.200 0.055 0.000 1.034 36 S HN 0.493 nan 8.310 nan 0.000 0.483 37 W N 2.926 124.217 121.300 -0.015 0.000 2.715 37 W HA 0.537 5.187 4.660 -0.017 0.000 0.331 37 W C -1.227 175.292 176.519 0.000 0.000 1.031 37 W CA -0.552 56.786 57.345 -0.013 0.000 1.237 37 W CB 0.955 30.405 29.460 -0.017 0.000 1.378 37 W HN 0.471 nan 8.180 nan 0.000 0.454 38 T N 7.675 122.159 114.554 -0.118 0.000 2.767 38 T HA 0.537 4.875 4.350 -0.020 0.000 0.284 38 T C 0.115 174.528 174.700 -0.478 0.000 0.973 38 T CA -0.364 61.585 62.100 -0.251 0.000 0.996 38 T CB 0.377 69.192 68.868 -0.088 0.000 0.927 38 T HN 0.416 nan 8.240 nan 0.000 0.456 39 I N 0.822 121.075 120.570 -0.530 0.000 2.863 39 I HA 0.659 4.817 4.170 -0.020 0.000 0.311 39 I C -0.483 175.533 176.117 -0.169 0.000 1.026 39 I CA -1.056 59.959 61.300 -0.476 0.000 1.077 39 I CB 1.703 39.273 38.000 -0.716 0.000 1.262 39 I HN 0.294 nan 8.210 nan 0.000 0.461 40 N N 3.135 121.768 118.700 -0.111 0.000 2.392 40 N HA 0.472 5.200 4.740 -0.020 0.000 0.283 40 N C -1.244 174.263 175.510 -0.005 0.000 1.003 40 N CA -0.375 52.666 53.050 -0.015 0.000 0.892 40 N CB 2.684 41.166 38.487 -0.009 0.000 1.193 40 N HN 0.392 nan 8.380 nan 0.000 0.487 41 V N 1.502 121.457 119.914 0.067 0.000 2.459 41 V HA 0.201 4.309 4.120 -0.020 0.000 0.295 41 V C 0.510 176.669 176.094 0.109 0.000 1.029 41 V CA -0.867 61.473 62.300 0.066 0.000 0.874 41 V CB 1.986 33.832 31.823 0.039 0.000 0.985 41 V HN 0.593 nan 8.190 nan 0.000 0.438 42 E N 5.673 125.923 120.200 0.083 0.000 2.414 42 E HA 0.147 4.485 4.350 -0.020 0.000 0.263 42 E C -2.326 174.335 176.600 0.102 0.000 1.000 42 E CA -1.429 55.017 56.400 0.075 0.000 0.914 42 E CB 0.920 30.652 29.700 0.053 0.000 0.948 42 E HN 0.415 nan 8.360 nan 0.000 0.444 43 P HA -0.005 nan 4.420 nan 0.000 0.266 43 P C 0.234 177.582 177.300 0.078 0.000 1.193 43 P CA 1.100 64.253 63.100 0.088 0.000 0.770 43 P CB 0.513 32.247 31.700 0.056 0.000 0.836 44 G N 1.010 109.863 108.800 0.088 0.000 2.179 44 G HA2 -0.238 3.710 3.960 -0.020 0.000 0.260 44 G HA3 -0.238 3.710 3.960 -0.020 0.000 0.260 44 G C 0.332 175.280 174.900 0.080 0.000 0.977 44 G CA 0.124 45.261 45.100 0.063 0.000 0.641 44 G HN 0.618 nan 8.290 nan 0.000 0.533 45 T N 0.741 115.370 114.554 0.126 0.000 2.829 45 T HA 0.334 4.672 4.350 -0.020 0.000 0.293 45 T C 0.351 175.127 174.700 0.126 0.000 0.970 45 T CA 0.849 63.026 62.100 0.129 0.000 1.168 45 T CB 0.701 69.685 68.868 0.194 0.000 0.911 45 T HN 0.562 nan 8.240 nan 0.000 0.535 46 N N 1.454 120.192 118.700 0.064 0.000 2.372 46 N HA 0.489 5.217 4.740 -0.020 0.000 0.291 46 N C 0.718 176.228 175.510 -0.000 0.000 1.024 46 N CA 0.091 53.166 53.050 0.042 0.000 0.873 46 N CB 0.811 39.313 38.487 0.026 0.000 1.206 46 N HN 0.762 nan 8.380 nan 0.000 0.486 47 G N 1.842 110.617 108.800 -0.042 0.000 2.225 47 G HA2 -0.180 3.768 3.960 -0.020 0.000 0.264 47 G HA3 -0.180 3.768 3.960 -0.020 0.000 0.264 47 G C 0.369 175.192 174.900 -0.129 0.000 1.060 47 G CA -0.021 45.034 45.100 -0.075 0.000 0.833 47 G HN 0.838 nan 8.290 nan 0.000 0.498 48 G N -0.679 107.867 108.800 -0.423 0.000 2.503 48 G HA2 0.598 4.546 3.960 -0.020 0.000 0.257 48 G HA3 0.598 4.546 3.960 -0.020 0.000 0.257 48 G C -0.081 174.201 174.900 -1.030 0.000 1.214 48 G CA -0.304 44.358 45.100 -0.730 0.000 0.839 48 G HN 0.499 nan 8.290 nan 0.000 0.559 49 K N 0.348 120.505 120.400 -0.404 0.000 2.502 49 K HA 0.499 4.807 4.320 -0.020 0.000 0.257 49 K C -1.230 175.562 176.600 0.321 0.000 0.938 49 K CA -0.652 55.570 56.287 -0.108 0.000 0.819 49 K CB 2.825 35.258 32.500 -0.111 0.000 1.333 49 K HN 0.342 nan 8.250 nan 0.000 0.434 50 I N 1.949 122.728 120.570 0.349 0.000 2.509 50 I HA 0.571 4.729 4.170 -0.020 0.000 0.293 50 I C -1.202 175.204 176.117 0.482 0.000 1.020 50 I CA -0.615 60.870 61.300 0.307 0.000 1.088 50 I CB 1.284 39.325 38.000 0.068 0.000 1.267 50 I HN 0.738 nan 8.210 nan 0.000 0.430 51 W N 4.704 126.119 121.300 0.192 0.000 3.025 51 W HA 0.875 5.522 4.660 -0.022 0.000 0.343 51 W C -1.628 175.002 176.519 0.186 0.000 1.246 51 W CA -1.098 56.365 57.345 0.198 0.000 1.178 51 W CB 0.817 30.322 29.460 0.075 0.000 1.463 51 W HN 0.534 nan 8.180 nan 0.000 0.578 52 A N 1.986 124.843 122.820 0.062 0.000 2.303 52 A HA 0.909 5.217 4.320 -0.020 0.000 0.317 52 A C -0.616 176.986 177.584 0.030 0.000 1.149 52 A CA -1.051 50.767 52.037 -0.365 0.000 0.822 52 A CB 0.832 19.259 19.000 -0.955 0.000 1.131 52 A HN 0.699 nan 8.150 nan 0.000 0.493 53 R N 0.204 120.739 120.500 0.058 0.000 2.670 53 R HA 0.656 4.984 4.340 -0.020 0.000 0.289 53 R C -0.585 175.867 176.300 0.253 0.000 0.965 53 R CA -0.435 55.782 56.100 0.196 0.000 0.899 53 R CB 2.167 32.603 30.300 0.227 0.000 1.173 53 R HN 0.851 nan 8.270 nan 0.000 0.456 54 T N -2.089 112.571 114.554 0.175 0.000 2.924 54 T HA 0.252 4.590 4.350 -0.020 0.000 0.291 54 T C -0.248 174.494 174.700 0.070 0.000 1.045 54 T CA -0.895 61.320 62.100 0.192 0.000 1.015 54 T CB 1.370 70.276 68.868 0.064 0.000 1.103 54 T HN 0.632 nan 8.240 nan 0.000 0.496 55 D N 0.303 120.776 120.400 0.121 0.000 2.735 55 D HA -0.143 4.485 4.640 -0.020 0.000 0.235 55 D C -0.271 175.864 176.300 -0.275 0.000 1.175 55 D CA 0.448 54.438 54.000 -0.017 0.000 0.683 55 D CB -1.378 39.404 40.800 -0.030 0.000 1.008 55 D HN 0.693 nan 8.370 nan 0.000 0.416 56 C N 0.777 119.636 119.300 -0.734 0.000 2.398 56 C HA 0.579 5.027 4.460 -0.020 0.000 0.364 56 C C 0.437 174.861 174.990 -0.943 0.000 1.219 56 C CA -0.756 57.589 59.018 -1.122 0.000 2.312 56 C CB 0.725 27.319 27.740 -1.910 0.000 2.428 56 C HN 0.435 nan 8.230 nan 0.000 0.564 57 Y N 1.388 121.068 120.300 -1.034 0.000 2.354 57 Y HA 0.695 5.233 4.550 -0.020 0.000 0.330 57 Y C -1.517 173.847 175.900 -0.894 0.000 1.011 57 Y CA -0.913 56.777 58.100 -0.684 0.000 1.099 57 Y CB 0.569 38.799 38.460 -0.384 0.000 1.179 57 Y HN 0.629 nan 8.280 nan 0.000 0.442 58 F N 4.549 124.025 119.950 -0.790 0.000 2.551 58 F HA 0.349 4.864 4.527 -0.020 0.000 0.316 58 F C -0.105 175.297 175.800 -0.663 0.000 1.089 58 F CA -1.029 56.630 58.000 -0.569 0.000 0.915 58 F CB 1.409 40.220 39.000 -0.314 0.000 1.186 58 F HN 0.605 nan 8.300 nan 0.000 0.456 59 D N -0.148 120.122 120.400 -0.217 0.000 2.447 59 D HA 0.087 4.715 4.640 -0.020 0.000 0.265 59 D C 0.461 176.727 176.300 -0.057 0.000 1.250 59 D CA -0.268 53.647 54.000 -0.141 0.000 1.046 59 D CB 0.473 41.261 40.800 -0.020 0.000 1.095 59 D HN 0.377 nan 8.370 nan 0.000 0.555 60 D N -1.428 118.953 120.400 -0.033 0.000 2.310 60 D HA -0.102 4.526 4.640 -0.020 0.000 0.212 60 D C 1.549 177.834 176.300 -0.024 0.000 0.965 60 D CA 1.260 55.246 54.000 -0.024 0.000 0.879 60 D CB -0.266 40.527 40.800 -0.012 0.000 0.921 60 D HN 0.443 nan 8.370 nan 0.000 0.510 61 S N -1.174 114.516 115.700 -0.017 0.000 2.575 61 S HA 0.285 4.743 4.470 -0.020 0.000 0.215 61 S C 1.639 176.217 174.600 -0.036 0.000 0.966 61 S CA 0.445 58.634 58.200 -0.020 0.000 0.911 61 S CB 0.411 63.608 63.200 -0.005 0.000 0.780 61 S HN 0.239 nan 8.310 nan 0.000 0.514 62 G N 0.630 109.404 108.800 -0.043 0.000 2.137 62 G HA2 -0.214 3.734 3.960 -0.020 0.000 0.237 62 G HA3 -0.214 3.734 3.960 -0.020 0.000 0.237 62 G C -0.073 174.811 174.900 -0.026 0.000 1.002 62 G CA 0.207 45.239 45.100 -0.114 0.000 0.702 62 G HN 0.971 nan 8.290 nan 0.000 0.515 63 S N -0.579 115.181 115.700 0.100 0.000 2.472 63 S HA 0.929 5.387 4.470 -0.020 0.000 0.303 63 S C 0.657 175.403 174.600 0.243 0.000 1.099 63 S CA 0.856 59.153 58.200 0.161 0.000 1.077 63 S CB 1.745 64.992 63.200 0.078 0.000 1.031 63 S HN 1.936 nan 8.310 nan 0.000 0.487 64 G N 3.123 112.064 108.800 0.235 0.000 2.539 64 G HA2 0.405 4.353 3.960 -0.020 0.000 0.138 64 G HA3 0.405 4.353 3.960 -0.020 0.000 0.138 64 G C -1.696 173.133 174.900 -0.118 0.000 1.148 64 G CA -0.093 45.002 45.100 -0.010 0.000 1.057 64 G HN 0.987 nan 8.290 nan 0.000 0.511 65 I N -0.481 119.852 120.570 -0.394 0.000 2.841 65 I HA 0.595 4.753 4.170 -0.020 0.000 0.298 65 I C -1.285 174.568 176.117 -0.441 0.000 1.304 65 I CA -0.753 60.383 61.300 -0.274 0.000 1.019 65 I CB 1.963 39.869 38.000 -0.157 0.000 1.282 65 I HN 0.745 nan 8.210 nan 0.000 0.432 66 C N 5.010 124.158 119.300 -0.252 0.000 2.634 66 C HA 0.451 4.899 4.460 -0.020 0.000 0.313 66 C C 1.146 176.070 174.990 -0.110 0.000 1.198 66 C CA -0.791 58.096 59.018 -0.219 0.000 1.605 66 C CB 1.869 29.561 27.740 -0.080 0.000 2.196 66 C HN 0.829 nan 8.230 nan 0.000 0.486 67 K N 0.383 120.726 120.400 -0.095 0.000 2.228 67 K HA 0.017 4.325 4.320 -0.020 0.000 0.202 67 K C 0.787 177.378 176.600 -0.014 0.000 1.051 67 K CA 1.086 57.341 56.287 -0.053 0.000 0.960 67 K CB 0.069 32.535 32.500 -0.055 0.000 0.743 67 K HN 0.906 nan 8.250 nan 0.000 0.458 68 T N -3.460 111.104 114.554 0.016 0.000 2.876 68 T HA 0.504 4.842 4.350 -0.020 0.000 0.289 68 T C 0.683 175.458 174.700 0.125 0.000 1.014 68 T CA -0.227 61.905 62.100 0.053 0.000 0.986 68 T CB 1.937 70.836 68.868 0.052 0.000 1.021 68 T HN 0.279 nan 8.240 nan 0.000 0.458 69 G N 1.694 110.582 108.800 0.147 0.000 2.155 69 G HA2 -0.226 3.722 3.960 -0.020 0.000 0.257 69 G HA3 -0.226 3.722 3.960 -0.020 0.000 0.257 69 G C -0.072 175.068 174.900 0.400 0.000 0.983 69 G CA 0.143 45.434 45.100 0.317 0.000 0.676 69 G HN 1.099 nan 8.290 nan 0.000 0.528 70 D N 0.442 120.965 120.400 0.206 0.000 2.493 70 D HA 0.278 4.906 4.640 -0.020 0.000 0.240 70 D C 1.243 177.677 176.300 0.224 0.000 1.142 70 D CA 0.439 54.551 54.000 0.186 0.000 0.872 70 D CB 0.231 41.080 40.800 0.080 0.000 1.173 70 D HN 0.771 nan 8.370 nan 0.000 0.467 71 c N 2.401 121.158 118.600 0.261 0.000 2.376 71 c HA 0.765 5.323 4.570 -0.020 0.000 0.341 71 c C 1.227 175.408 174.090 0.151 0.000 1.106 71 c CA -0.361 56.115 56.329 0.246 0.000 1.631 71 c CB -0.457 42.268 42.510 0.358 0.000 1.649 71 c HN 0.735 nan 8.230 nan 0.000 0.456 72 G N 1.408 110.273 108.800 0.107 0.000 2.225 72 G HA2 0.207 4.155 3.960 -0.020 0.000 0.267 72 G HA3 0.207 4.155 3.960 -0.020 0.000 0.267 72 G C 1.198 176.148 174.900 0.082 0.000 1.024 72 G CA 0.767 45.910 45.100 0.073 0.000 0.784 72 G HN 2.692 nan 8.290 nan 0.000 0.507 73 G N -1.958 106.908 108.800 0.111 0.000 2.155 73 G HA2 -0.223 3.725 3.960 -0.020 0.000 0.257 73 G HA3 -0.223 3.725 3.960 -0.020 0.000 0.257 73 G C 0.344 175.378 174.900 0.224 0.000 0.983 73 G CA 0.648 45.833 45.100 0.140 0.000 0.676 73 G HN 1.367 nan 8.290 nan 0.000 0.528 74 L N -0.237 121.089 121.223 0.170 0.000 2.322 74 L HA 0.525 4.853 4.340 -0.020 0.000 0.279 74 L C 1.747 178.536 176.870 -0.134 0.000 1.036 74 L CA -1.077 53.792 54.840 0.049 0.000 0.807 74 L CB 1.295 43.356 42.059 0.003 0.000 1.226 74 L HN 0.093 nan 8.230 nan 0.000 0.433 75 L N 2.722 123.563 121.223 -0.637 0.000 2.017 75 L HA -0.042 4.286 4.340 -0.020 0.000 0.208 75 L C 1.167 177.786 176.870 -0.418 0.000 1.073 75 L CA 1.706 55.898 54.840 -1.080 0.000 0.745 75 L CB -0.227 41.145 42.059 -1.147 0.000 0.894 75 L HN 0.487 nan 8.230 nan 0.000 0.432 76 R N 0.074 120.420 120.500 -0.257 0.000 2.391 76 R HA 0.250 4.577 4.340 -0.020 0.000 0.310 76 R C -0.510 175.757 176.300 -0.055 0.000 1.174 76 R CA -0.573 55.452 56.100 -0.124 0.000 1.118 76 R CB -0.136 30.108 30.300 -0.094 0.000 1.134 76 R HN 0.247 nan 8.270 nan 0.000 0.524 77 c N 2.510 121.093 118.600 -0.029 0.000 2.648 77 c HA 0.053 4.611 4.570 -0.020 0.000 0.419 77 c C 1.548 175.665 174.090 0.046 0.000 1.352 77 c CA -0.084 56.271 56.329 0.043 0.000 1.816 77 c CB 0.043 42.606 42.510 0.089 0.000 2.598 77 c HN 0.793 nan 8.230 nan 0.000 0.598 78 K N 1.198 121.624 120.400 0.043 0.000 2.380 78 K HA 0.170 4.478 4.320 -0.020 0.000 0.198 78 K C 0.671 177.250 176.600 -0.036 0.000 1.070 78 K CA 0.184 56.473 56.287 0.003 0.000 1.040 78 K CB 0.369 32.861 32.500 -0.013 0.000 0.903 78 K HN 0.566 nan 8.250 nan 0.000 0.549 79 R N -0.077 120.430 120.500 0.013 0.000 2.905 79 R HA 0.351 4.679 4.340 -0.020 0.000 0.260 79 R C -0.469 175.884 176.300 0.089 0.000 1.086 79 R CA -0.835 55.213 56.100 -0.087 0.000 0.978 79 R CB 0.352 30.625 30.300 -0.045 0.000 1.215 79 R HN -0.173 nan 8.270 nan 0.000 0.480 80 F N 0.033 120.000 119.950 0.029 0.000 2.440 80 F HA 0.354 4.869 4.527 -0.020 0.000 0.323 80 F C 1.614 177.301 175.800 -0.188 0.000 1.192 80 F CA 0.041 57.916 58.000 -0.208 0.000 1.252 80 F CB 0.148 38.954 39.000 -0.323 0.000 1.214 80 F HN 0.526 nan 8.300 nan 0.000 0.578 81 G N 0.325 108.918 108.800 -0.346 0.000 2.451 81 G HA2 0.475 4.423 3.960 -0.020 0.000 0.303 81 G HA3 0.475 4.423 3.960 -0.020 0.000 0.303 81 G C -0.905 173.900 174.900 -0.158 0.000 1.166 81 G CA -0.905 44.127 45.100 -0.114 0.000 0.884 81 G HN 0.582 nan 8.290 nan 0.000 0.514 82 R N 1.545 122.034 120.500 -0.019 0.000 2.401 82 R HA 0.301 4.629 4.340 -0.020 0.000 0.299 82 R C -2.278 173.983 176.300 -0.065 0.000 1.064 82 R CA -1.014 55.065 56.100 -0.035 0.000 1.000 82 R CB 0.175 30.479 30.300 0.006 0.000 0.973 82 R HN 0.201 nan 8.270 nan 0.000 0.438 83 P HA 0.063 nan 4.420 nan 0.000 0.269 83 P C -2.537 174.744 177.300 -0.033 0.000 1.217 83 P CA -0.812 62.242 63.100 -0.077 0.000 0.783 83 P CB 0.254 31.904 31.700 -0.083 0.000 0.898 84 P HA 0.171 nan 4.420 nan 0.000 0.285 84 P C -1.056 176.243 177.300 -0.000 0.000 1.259 84 P CA -0.099 63.009 63.100 0.013 0.000 0.794 84 P CB 0.628 32.379 31.700 0.086 0.000 0.940 85 T N -1.456 113.072 114.554 -0.043 0.000 3.031 85 T HA 0.318 4.656 4.350 -0.020 0.000 0.305 85 T C -0.178 174.491 174.700 -0.052 0.000 0.985 85 T CA -0.618 61.445 62.100 -0.061 0.000 1.008 85 T CB 0.019 68.747 68.868 -0.233 0.000 1.005 85 T HN 0.187 nan 8.240 nan 0.000 0.444 86 T N 4.615 119.137 114.554 -0.052 0.000 2.888 86 T HA 0.407 4.745 4.350 -0.020 0.000 0.301 86 T C 0.073 174.814 174.700 0.067 0.000 1.001 86 T CA -0.350 61.740 62.100 -0.017 0.000 1.147 86 T CB 0.055 68.818 68.868 -0.174 0.000 0.931 86 T HN 0.539 nan 8.240 nan 0.000 0.541 87 L N 2.370 123.630 121.223 0.061 0.000 2.333 87 L HA 0.626 4.954 4.340 -0.020 0.000 0.280 87 L C 0.261 177.190 176.870 0.098 0.000 1.004 87 L CA -1.204 53.664 54.840 0.048 0.000 0.820 87 L CB 1.536 43.532 42.059 -0.104 0.000 1.247 87 L HN 0.696 nan 8.230 nan 0.000 0.416 88 A N 3.700 126.573 122.820 0.088 0.000 2.269 88 A HA 0.573 4.881 4.320 -0.020 0.000 0.302 88 A C -0.325 177.309 177.584 0.084 0.000 1.266 88 A CA -0.335 51.700 52.037 -0.003 0.000 0.894 88 A CB 0.226 18.943 19.000 -0.473 0.000 1.147 88 A HN 0.759 nan 8.150 nan 0.000 0.537 89 E N 1.284 121.646 120.200 0.269 0.000 2.238 89 E HA 0.679 5.017 4.350 -0.020 0.000 0.267 89 E C -1.399 175.411 176.600 0.350 0.000 0.887 89 E CA -0.433 56.018 56.400 0.085 0.000 0.769 89 E CB 2.141 31.824 29.700 -0.029 0.000 1.187 89 E HN 0.643 nan 8.360 nan 0.000 0.416 90 F N -1.638 118.417 119.950 0.174 0.000 2.665 90 F HA 0.635 5.149 4.527 -0.021 0.000 0.308 90 F C -0.928 174.964 175.800 0.153 0.000 1.112 90 F CA -0.939 57.182 58.000 0.203 0.000 0.972 90 F CB 1.529 40.699 39.000 0.282 0.000 1.295 90 F HN 0.118 nan 8.300 nan 0.000 0.440 91 S N 2.780 118.682 115.700 0.337 0.000 2.594 91 S HA 0.765 5.223 4.470 -0.020 0.000 0.296 91 S C -1.005 173.799 174.600 0.340 0.000 1.124 91 S CA -0.694 57.670 58.200 0.274 0.000 1.011 91 S CB 1.402 64.713 63.200 0.185 0.000 1.016 91 S HN 0.631 nan 8.310 nan 0.000 0.485 92 L N 2.752 124.155 121.223 0.300 0.000 2.334 92 L HA 0.574 4.902 4.340 -0.020 0.000 0.273 92 L C 0.093 177.066 176.870 0.171 0.000 1.013 92 L CA -1.004 53.993 54.840 0.261 0.000 0.816 92 L CB 0.714 42.949 42.059 0.293 0.000 1.278 92 L HN 0.696 nan 8.230 nan 0.000 0.431 93 N N 1.990 120.769 118.700 0.132 0.000 2.714 93 N HA -0.162 4.566 4.740 -0.020 0.000 0.253 93 N C -0.749 174.789 175.510 0.047 0.000 1.024 93 N CA 0.490 53.586 53.050 0.076 0.000 0.726 93 N CB -0.628 37.891 38.487 0.052 0.000 0.908 93 N HN 0.613 nan 8.380 nan 0.000 0.542 94 Q N 0.357 120.232 119.800 0.125 0.000 2.430 94 Q HA 0.191 4.519 4.340 -0.020 0.000 0.245 94 Q C 0.124 176.237 176.000 0.189 0.000 1.021 94 Q CA -0.499 55.358 55.803 0.090 0.000 0.867 94 Q CB 0.072 28.973 28.738 0.273 0.000 1.210 94 Q HN 0.370 nan 8.270 nan 0.000 0.487 95 Y N 0.869 121.243 120.300 0.122 0.000 3.305 95 Y HA -0.326 4.209 4.550 -0.024 0.000 0.212 95 Y C 1.308 177.266 175.900 0.096 0.000 1.248 95 Y CA 0.898 59.057 58.100 0.098 0.000 1.359 95 Y CB -1.872 36.644 38.460 0.092 0.000 1.407 95 Y HN 0.933 nan 8.280 nan 0.000 0.572 96 G N -1.720 107.165 108.800 0.142 0.000 2.175 96 G HA2 -0.252 3.696 3.960 -0.020 0.000 0.244 96 G HA3 -0.252 3.696 3.960 -0.020 0.000 0.244 96 G C 0.134 175.070 174.900 0.061 0.000 0.982 96 G CA 0.205 45.361 45.100 0.094 0.000 0.641 96 G HN 0.259 nan 8.290 nan 0.000 0.527 97 K N 0.287 120.732 120.400 0.075 0.000 2.444 97 K HA 0.641 4.949 4.320 -0.020 0.000 0.252 97 K C -1.258 175.282 176.600 -0.101 0.000 0.993 97 K CA -0.787 55.457 56.287 -0.071 0.000 0.847 97 K CB 1.690 34.071 32.500 -0.198 0.000 1.340 97 K HN 0.076 nan 8.250 nan 0.000 0.446 98 D N 0.350 120.616 120.400 -0.223 0.000 2.228 98 D HA 0.427 5.055 4.640 -0.020 0.000 0.247 98 D C -0.859 175.182 176.300 -0.432 0.000 0.995 98 D CA -0.073 53.867 54.000 -0.101 0.000 0.903 98 D CB 0.828 41.689 40.800 0.101 0.000 1.205 98 D HN 0.222 nan 8.370 nan 0.000 0.459 99 Y N 0.292 120.672 120.300 0.133 0.000 2.373 99 Y HA 0.457 5.000 4.550 -0.011 0.000 0.336 99 Y C 0.020 175.984 175.900 0.108 0.000 0.979 99 Y CA -1.018 57.146 58.100 0.105 0.000 1.080 99 Y CB 1.442 39.965 38.460 0.105 0.000 1.190 99 Y HN 0.214 nan 8.280 nan 0.000 0.446 100 I N 0.221 120.883 120.570 0.152 0.000 2.828 100 I HA 0.951 5.109 4.170 -0.020 0.000 0.302 100 I C -1.538 174.673 176.117 0.157 0.000 1.101 100 I CA -0.815 60.529 61.300 0.073 0.000 1.031 100 I CB 2.680 40.390 38.000 -0.484 0.000 1.231 100 I HN 0.645 nan 8.210 nan 0.000 0.427 101 D N 3.599 124.178 120.400 0.298 0.000 2.639 101 D HA 0.591 5.219 4.640 -0.020 0.000 0.271 101 D C -1.319 175.236 176.300 0.426 0.000 1.254 101 D CA -0.633 53.571 54.000 0.339 0.000 0.810 101 D CB 1.741 42.815 40.800 0.456 0.000 1.351 101 D HN 0.614 nan 8.370 nan 0.000 0.427 102 I N 0.374 121.166 120.570 0.369 0.000 2.493 102 I HA 0.556 4.714 4.170 -0.020 0.000 0.298 102 I C -0.513 175.794 176.117 0.317 0.000 0.998 102 I CA -0.806 60.687 61.300 0.323 0.000 1.137 102 I CB 1.945 40.121 38.000 0.294 0.000 1.310 102 I HN 0.407 nan 8.210 nan 0.000 0.445 103 S N 3.400 119.228 115.700 0.213 0.000 2.538 103 S HA 0.431 4.889 4.470 -0.020 0.000 0.288 103 S C -0.212 174.449 174.600 0.100 0.000 1.108 103 S CA -0.659 57.641 58.200 0.167 0.000 0.971 103 S CB 1.087 64.288 63.200 0.002 0.000 1.041 103 S HN 0.691 nan 8.310 nan 0.000 0.483 104 N N 3.466 122.211 118.700 0.075 0.000 2.214 104 N HA 0.307 5.034 4.740 -0.020 0.000 0.214 104 N C 1.035 176.388 175.510 -0.261 0.000 1.132 104 N CA 0.032 53.041 53.050 -0.068 0.000 0.856 104 N CB 0.177 38.616 38.487 -0.081 0.000 1.020 104 N HN 0.577 nan 8.380 nan 0.000 0.509 105 I N 0.624 121.113 120.570 -0.135 0.000 2.454 105 I HA -0.182 3.976 4.170 -0.020 0.000 0.254 105 I C 1.268 177.285 176.117 -0.165 0.000 1.156 105 I CA 1.121 62.340 61.300 -0.136 0.000 1.433 105 I CB 0.121 38.065 38.000 -0.094 0.000 1.082 105 I HN 0.050 nan 8.210 nan 0.000 0.432 106 K N 1.452 121.748 120.400 -0.173 0.000 2.576 106 K HA 0.344 4.652 4.320 -0.020 0.000 0.209 106 K C 0.471 176.997 176.600 -0.124 0.000 1.049 106 K CA 0.310 56.501 56.287 -0.160 0.000 1.140 106 K CB 0.301 32.677 32.500 -0.206 0.000 0.871 106 K HN 0.348 nan 8.250 nan 0.000 0.479 107 G N 1.551 110.256 108.800 -0.158 0.000 2.725 107 G HA2 -0.271 3.676 3.960 -0.020 0.000 0.220 107 G HA3 -0.271 3.676 3.960 -0.020 0.000 0.220 107 G C -1.151 173.852 174.900 0.172 0.000 1.357 107 G CA -0.684 44.405 45.100 -0.018 0.000 0.866 107 G HN 0.228 nan 8.290 nan 0.000 0.548 108 F N 1.628 121.691 119.950 0.189 0.000 2.561 108 F HA 0.644 5.158 4.527 -0.021 0.000 0.313 108 F C 0.682 176.592 175.800 0.184 0.000 1.126 108 F CA -0.194 57.941 58.000 0.226 0.000 0.918 108 F CB 1.727 40.953 39.000 0.375 0.000 1.199 108 F HN 0.690 nan 8.300 nan 0.000 0.444 109 N N 3.112 121.685 118.700 -0.212 0.000 2.594 109 N HA 0.190 4.918 4.740 -0.020 0.000 0.237 109 N C -1.107 174.269 175.510 -0.223 0.000 1.057 109 N CA 0.377 53.381 53.050 -0.077 0.000 0.883 109 N CB 0.871 39.350 38.487 -0.012 0.000 1.538 109 N HN 0.238 nan 8.380 nan 0.000 0.451 110 V N 2.742 122.340 119.914 -0.527 0.000 2.709 110 V HA 0.519 4.627 4.120 -0.020 0.000 0.308 110 V C -2.543 173.319 176.094 -0.387 0.000 1.062 110 V CA -1.710 60.459 62.300 -0.220 0.000 0.901 110 V CB 2.786 34.582 31.823 -0.044 0.000 1.003 110 V HN 0.095 nan 8.190 nan 0.000 0.425 111 P HA 0.394 nan 4.420 nan 0.000 0.272 111 P C -1.086 176.368 177.300 0.256 0.000 1.223 111 P CA -0.269 63.010 63.100 0.297 0.000 0.784 111 P CB 0.932 32.884 31.700 0.419 0.000 0.923 112 M N -0.358 119.396 119.600 0.256 0.000 2.520 112 M HA 0.490 4.958 4.480 -0.020 0.000 0.280 112 M C -1.367 175.039 176.300 0.177 0.000 1.232 112 M CA -0.804 54.620 55.300 0.206 0.000 0.892 112 M CB 2.558 35.280 32.600 0.204 0.000 1.728 112 M HN 0.069 nan 8.290 nan 0.000 0.475 113 N N 1.491 120.264 118.700 0.122 0.000 2.321 113 N HA 0.560 5.287 4.740 -0.020 0.000 0.299 113 N C -2.277 173.351 175.510 0.197 0.000 1.048 113 N CA -0.231 52.905 53.050 0.143 0.000 0.836 113 N CB 2.064 40.610 38.487 0.098 0.000 1.269 113 N HN 0.709 nan 8.380 nan 0.000 0.486 114 F N 2.548 122.528 119.950 0.049 0.000 2.577 114 F HA 0.484 5.005 4.527 -0.010 0.000 0.344 114 F C -1.188 174.655 175.800 0.072 0.000 1.145 114 F CA -0.905 57.128 58.000 0.055 0.000 0.996 114 F CB 0.594 39.645 39.000 0.086 0.000 1.248 114 F HN 0.207 nan 8.300 nan 0.000 0.447 115 S N 7.038 122.880 115.700 0.238 0.000 2.548 115 S HA 0.632 5.090 4.470 -0.020 0.000 0.286 115 S C -2.825 171.821 174.600 0.076 0.000 1.098 115 S CA -1.323 56.914 58.200 0.061 0.000 0.930 115 S CB 2.813 66.037 63.200 0.041 0.000 1.070 115 S HN 0.415 nan 8.310 nan 0.000 0.480 116 P HA 0.156 nan 4.420 nan 0.000 0.272 116 P C 0.327 177.499 177.300 -0.214 0.000 1.223 116 P CA -0.162 62.787 63.100 -0.252 0.000 0.784 116 P CB 0.444 31.978 31.700 -0.276 0.000 0.923 117 T N -2.705 111.668 114.554 -0.302 0.000 3.069 117 T HA 0.144 4.482 4.350 -0.020 0.000 0.252 117 T C 0.719 175.294 174.700 -0.209 0.000 1.053 117 T CA 0.061 62.036 62.100 -0.208 0.000 0.964 117 T CB -0.635 68.121 68.868 -0.188 0.000 1.005 117 T HN 0.567 nan 8.240 nan 0.000 0.532 118 T N -0.653 113.742 114.554 -0.266 0.000 2.910 118 T HA 0.677 5.015 4.350 -0.020 0.000 0.287 118 T C -0.261 174.326 174.700 -0.188 0.000 1.050 118 T CA -1.220 60.748 62.100 -0.220 0.000 1.011 118 T CB 1.916 70.629 68.868 -0.259 0.000 1.195 118 T HN 0.161 nan 8.240 nan 0.000 0.540 119 R N -0.540 119.874 120.500 -0.143 0.000 2.637 119 R HA 0.533 4.861 4.340 -0.020 0.000 0.269 119 R C 1.319 177.552 176.300 -0.112 0.000 1.089 119 R CA 0.610 56.644 56.100 -0.111 0.000 1.177 119 R CB 0.220 30.469 30.300 -0.085 0.000 1.091 119 R HN 1.180 nan 8.270 nan 0.000 0.540 120 G N -0.600 108.148 108.800 -0.088 0.000 2.184 120 G HA2 -0.228 3.720 3.960 -0.020 0.000 0.206 120 G HA3 -0.228 3.720 3.960 -0.020 0.000 0.206 120 G C -0.159 174.698 174.900 -0.073 0.000 0.995 120 G CA -0.279 44.775 45.100 -0.076 0.000 0.651 120 G HN 0.865 nan 8.290 nan 0.000 0.511 121 C N -1.222 118.032 119.300 -0.077 0.000 3.295 121 C HA 0.890 5.338 4.460 -0.020 0.000 0.341 121 C C 0.061 175.015 174.990 -0.060 0.000 1.418 121 C CA -0.677 58.302 59.018 -0.064 0.000 1.240 121 C CB 1.054 28.753 27.740 -0.070 0.000 1.562 121 C HN 1.159 nan 8.230 nan 0.000 0.457 122 R N 1.422 121.894 120.500 -0.047 0.000 2.607 122 R HA 0.770 5.098 4.340 -0.020 0.000 0.261 122 R C 0.243 176.516 176.300 -0.046 0.000 1.051 122 R CA 0.253 56.330 56.100 -0.038 0.000 1.110 122 R CB 0.668 30.954 30.300 -0.023 0.000 1.158 122 R HN 1.260 nan 8.270 nan 0.000 0.543 123 G N 0.162 108.942 108.800 -0.032 0.000 2.522 123 G HA2 0.481 4.429 3.960 -0.020 0.000 0.304 123 G HA3 0.481 4.429 3.960 -0.020 0.000 0.304 123 G C -0.999 173.901 174.900 -0.000 0.000 1.210 123 G CA -0.907 44.175 45.100 -0.029 0.000 0.960 123 G HN 0.367 nan 8.290 nan 0.000 0.497 124 V N -0.368 119.564 119.914 0.030 0.000 2.769 124 V HA 0.763 4.871 4.120 -0.020 0.000 0.312 124 V C 0.055 176.229 176.094 0.134 0.000 1.061 124 V CA -0.863 61.486 62.300 0.081 0.000 0.931 124 V CB 1.867 33.755 31.823 0.109 0.000 1.010 124 V HN 0.875 nan 8.190 nan 0.000 0.433 125 R N 1.761 122.338 120.500 0.129 0.000 2.668 125 R HA 0.682 5.010 4.340 -0.020 0.000 0.272 125 R C -1.824 174.573 176.300 0.162 0.000 1.019 125 R CA -0.407 55.782 56.100 0.148 0.000 0.894 125 R CB 1.946 32.314 30.300 0.113 0.000 1.228 125 R HN 0.772 nan 8.270 nan 0.000 0.460 126 C N 3.889 123.315 119.300 0.210 0.000 3.418 126 C HA 0.655 5.103 4.460 -0.020 0.000 0.238 126 C C 0.258 175.447 174.990 0.332 0.000 1.205 126 C CA 0.065 59.243 59.018 0.267 0.000 1.376 126 C CB -0.002 27.943 27.740 0.343 0.000 1.826 126 C HN 0.844 nan 8.230 nan 0.000 0.513 127 A N 2.203 125.161 122.820 0.230 0.000 2.508 127 A HA 0.722 5.030 4.320 -0.020 0.000 0.250 127 A C 1.077 178.769 177.584 0.179 0.000 1.208 127 A CA 0.663 52.839 52.037 0.233 0.000 0.960 127 A CB -0.050 19.050 19.000 0.167 0.000 1.099 127 A HN 1.080 nan 8.150 nan 0.000 0.542 128 A N 0.078 122.954 122.820 0.094 0.000 2.366 128 A HA 0.395 4.703 4.320 -0.020 0.000 0.250 128 A C 0.121 177.689 177.584 -0.026 0.000 1.099 128 A CA 0.096 52.137 52.037 0.007 0.000 0.794 128 A CB 0.045 19.000 19.000 -0.075 0.000 1.056 128 A HN 0.165 nan 8.150 nan 0.000 0.499 129 D N 0.965 121.351 120.400 -0.023 0.000 2.688 129 D HA 0.207 4.835 4.640 -0.020 0.000 0.228 129 D C 0.952 177.198 176.300 -0.091 0.000 1.116 129 D CA 0.062 54.064 54.000 0.003 0.000 1.023 129 D CB -0.658 40.171 40.800 0.049 0.000 1.100 129 D HN 0.420 nan 8.370 nan 0.000 0.487 130 I N 0.561 120.910 120.570 -0.368 0.000 2.286 130 I HA -0.257 3.901 4.170 -0.020 0.000 0.248 130 I C 2.119 178.199 176.117 -0.062 0.000 1.115 130 I CA 0.522 61.584 61.300 -0.398 0.000 1.392 130 I CB 0.176 37.520 38.000 -1.092 0.000 1.065 130 I HN 0.189 nan 8.210 nan 0.000 0.418 131 V N 0.832 120.772 119.914 0.043 0.000 2.295 131 V HA -0.207 3.901 4.120 -0.020 0.000 0.246 131 V C 2.586 178.725 176.094 0.074 0.000 1.049 131 V CA 2.148 64.536 62.300 0.146 0.000 1.024 131 V CB -1.429 30.532 31.823 0.230 0.000 0.648 131 V HN 0.562 nan 8.190 nan 0.000 0.447 132 G N -0.904 107.937 108.800 0.069 0.000 2.422 132 G HA2 -0.200 3.747 3.960 -0.020 0.000 0.218 132 G HA3 -0.200 3.747 3.960 -0.020 0.000 0.218 132 G C 1.412 176.328 174.900 0.026 0.000 1.146 132 G CA 0.456 45.584 45.100 0.046 0.000 0.769 132 G HN 0.494 nan 8.290 nan 0.000 0.547 133 Q N -0.600 119.230 119.800 0.049 0.000 2.360 133 Q HA 0.102 4.430 4.340 -0.020 0.000 0.202 133 Q C 0.994 176.947 176.000 -0.079 0.000 0.915 133 Q CA -0.359 55.482 55.803 0.063 0.000 0.943 133 Q CB -0.335 28.510 28.738 0.178 0.000 1.064 133 Q HN 0.388 nan 8.270 nan 0.000 0.511 134 c N 3.695 122.209 118.600 -0.144 0.000 2.538 134 c HA 0.068 4.626 4.570 -0.020 0.000 0.408 134 c C -1.887 171.894 174.090 -0.515 0.000 1.421 134 c CA -1.100 54.954 56.329 -0.459 0.000 1.642 134 c CB -0.139 42.265 42.510 -0.175 0.000 2.553 134 c HN 0.193 nan 8.230 nan 0.000 0.604 135 P HA 0.104 nan 4.420 nan 0.000 0.265 135 P C 0.313 177.499 177.300 -0.189 0.000 1.187 135 P CA 0.704 63.579 63.100 -0.375 0.000 0.766 135 P CB 0.473 32.005 31.700 -0.281 0.000 0.820 136 A N 4.572 127.333 122.820 -0.099 0.000 1.917 136 A HA -0.265 4.043 4.320 -0.020 0.000 0.219 136 A C 1.765 179.325 177.584 -0.040 0.000 1.182 136 A CA 1.733 53.737 52.037 -0.057 0.000 0.633 136 A CB -0.948 18.037 19.000 -0.025 0.000 0.819 136 A HN 0.551 nan 8.150 nan 0.000 0.448 137 K N -0.672 119.734 120.400 0.010 0.000 2.365 137 K HA 0.110 4.417 4.320 -0.020 0.000 0.199 137 K C 1.285 177.813 176.600 -0.120 0.000 1.045 137 K CA 0.729 57.029 56.287 0.022 0.000 0.962 137 K CB -0.168 32.469 32.500 0.229 0.000 0.759 137 K HN 0.497 nan 8.250 nan 0.000 0.469 138 L N 0.519 121.649 121.223 -0.155 0.000 2.585 138 L HA 0.067 4.395 4.340 -0.020 0.000 0.226 138 L C 0.157 176.961 176.870 -0.110 0.000 1.113 138 L CA 0.013 54.740 54.840 -0.188 0.000 0.876 138 L CB 0.059 42.010 42.059 -0.180 0.000 1.072 138 L HN -0.024 nan 8.230 nan 0.000 0.468 139 K N 1.811 122.153 120.400 -0.096 0.000 2.451 139 K HA 0.261 4.569 4.320 -0.020 0.000 0.280 139 K C 0.218 176.787 176.600 -0.052 0.000 1.020 139 K CA -0.265 55.988 56.287 -0.057 0.000 1.008 139 K CB 0.890 33.358 32.500 -0.053 0.000 0.917 139 K HN 0.038 nan 8.250 nan 0.000 0.478 140 A N 5.384 128.189 122.820 -0.025 0.000 2.309 140 A HA 0.274 4.582 4.320 -0.020 0.000 0.290 140 A C -1.758 175.809 177.584 -0.030 0.000 1.206 140 A CA -1.500 50.517 52.037 -0.033 0.000 0.850 140 A CB 0.406 19.398 19.000 -0.012 0.000 1.118 140 A HN 0.524 nan 8.150 nan 0.000 0.523 141 P HA -0.093 nan 4.420 nan 0.000 0.219 141 P C 1.469 178.751 177.300 -0.031 0.000 1.146 141 P CA 1.661 64.741 63.100 -0.035 0.000 0.808 141 P CB 0.304 31.981 31.700 -0.039 0.000 0.779 142 G N -1.486 107.295 108.800 -0.032 0.000 2.744 142 G HA2 0.360 4.308 3.960 -0.020 0.000 0.211 142 G HA3 0.360 4.308 3.960 -0.020 0.000 0.211 142 G C 0.527 175.412 174.900 -0.025 0.000 1.143 142 G CA 0.429 45.510 45.100 -0.032 0.000 0.788 142 G HN 0.575 nan 8.290 nan 0.000 0.534 143 G N -2.094 106.698 108.800 -0.014 0.000 2.697 143 G HA2 0.542 4.490 3.960 -0.020 0.000 0.684 143 G HA3 0.542 4.490 3.960 -0.020 0.000 0.684 143 G C 0.197 175.113 174.900 0.028 0.000 1.274 143 G CA -0.029 45.069 45.100 -0.002 0.000 0.806 143 G HN 2.019 nan 8.290 nan 0.000 0.644 144 G N -1.219 107.619 108.800 0.062 0.000 2.660 144 G HA2 0.291 4.239 3.960 -0.020 0.000 0.247 144 G HA3 0.291 4.239 3.960 -0.020 0.000 0.247 144 G C 0.196 175.184 174.900 0.148 0.000 1.328 144 G CA 0.464 45.646 45.100 0.136 0.000 0.884 144 G HN 2.473 nan 8.290 nan 0.000 0.531 145 c N 1.684 120.431 118.600 0.246 0.000 2.321 145 c HA 0.641 5.199 4.570 -0.020 0.000 0.323 145 c C 0.320 174.592 174.090 0.305 0.000 1.191 145 c CA -1.324 55.152 56.329 0.245 0.000 1.455 145 c CB -0.855 41.837 42.510 0.302 0.000 2.083 145 c HN 0.694 nan 8.230 nan 0.000 0.442 146 N N 3.763 122.555 118.700 0.152 0.000 2.479 146 N HA 0.129 4.857 4.740 -0.020 0.000 0.257 146 N C -0.022 175.591 175.510 0.172 0.000 1.232 146 N CA 0.366 53.470 53.050 0.090 0.000 0.920 146 N CB 0.870 39.328 38.487 -0.048 0.000 1.105 146 N HN 0.783 nan 8.380 nan 0.000 0.444 147 D N -0.447 119.969 120.400 0.027 0.000 2.357 147 D HA 0.079 4.707 4.640 -0.020 0.000 0.242 147 D C 0.538 176.779 176.300 -0.098 0.000 1.153 147 D CA -0.473 53.494 54.000 -0.055 0.000 0.918 147 D CB 0.853 41.553 40.800 -0.166 0.000 1.181 147 D HN 0.411 nan 8.370 nan 0.000 0.435 148 A N 1.236 123.967 122.820 -0.148 0.000 2.015 148 A HA -0.123 4.185 4.320 -0.020 0.000 0.219 148 A C 2.373 179.875 177.584 -0.136 0.000 1.163 148 A CA 1.177 52.992 52.037 -0.369 0.000 0.646 148 A CB -0.989 17.489 19.000 -0.870 0.000 0.806 148 A HN 0.781 nan 8.150 nan 0.000 0.448 149 c N -0.930 117.680 118.600 0.018 0.000 2.432 149 c HA -0.111 4.447 4.570 -0.020 0.000 0.277 149 c C 2.861 176.979 174.090 0.047 0.000 1.249 149 c CA 2.098 58.510 56.329 0.137 0.000 1.725 149 c CB -1.466 41.116 42.510 0.120 0.000 2.028 149 c HN 0.581 nan 8.230 nan 0.000 0.477 150 T N 0.603 115.137 114.554 -0.034 0.000 2.699 150 T HA -0.169 4.169 4.350 -0.020 0.000 0.268 150 T C 1.746 176.365 174.700 -0.135 0.000 1.036 150 T CA 2.135 64.191 62.100 -0.073 0.000 1.147 150 T CB -0.318 68.498 68.868 -0.087 0.000 0.862 150 T HN 0.487 nan 8.240 nan 0.000 0.446 151 V N -0.218 119.546 119.914 -0.250 0.000 2.346 151 V HA 0.007 4.115 4.120 -0.020 0.000 0.244 151 V C 1.790 177.556 176.094 -0.546 0.000 1.037 151 V CA 1.551 63.531 62.300 -0.533 0.000 1.029 151 V CB -0.457 30.821 31.823 -0.908 0.000 0.663 151 V HN 0.421 nan 8.190 nan 0.000 0.454 152 F N -1.538 118.425 119.950 0.022 0.000 2.727 152 F HA 0.321 4.835 4.527 -0.021 0.000 0.302 152 F C 1.072 176.959 175.800 0.145 0.000 1.107 152 F CA -0.451 57.624 58.000 0.126 0.000 1.277 152 F CB 0.112 39.284 39.000 0.286 0.000 1.079 152 F HN -0.026 nan 8.300 nan 0.000 0.594 153 Q N 1.503 121.469 119.800 0.277 0.000 2.463 153 Q HA -0.175 4.153 4.340 -0.020 0.000 0.299 153 Q C 0.152 176.256 176.000 0.174 0.000 1.353 153 Q CA 1.150 57.059 55.803 0.176 0.000 0.828 153 Q CB -2.471 26.327 28.738 0.101 0.000 1.157 153 Q HN 0.520 nan 8.270 nan 0.000 0.436 154 T N -5.048 109.637 114.554 0.218 0.000 2.945 154 T HA 0.507 4.845 4.350 -0.020 0.000 0.286 154 T C 1.081 175.811 174.700 0.050 0.000 1.025 154 T CA -0.020 62.130 62.100 0.084 0.000 1.039 154 T CB 2.121 70.958 68.868 -0.052 0.000 1.068 154 T HN 0.057 nan 8.240 nan 0.000 0.497 155 S N 0.004 115.707 115.700 0.005 0.000 2.383 155 S HA -0.158 4.300 4.470 -0.020 0.000 0.229 155 S C 1.837 176.434 174.600 -0.005 0.000 1.030 155 S CA 1.812 60.017 58.200 0.008 0.000 1.002 155 S CB -0.651 62.547 63.200 -0.005 0.000 0.829 155 S HN 0.866 nan 8.310 nan 0.000 0.467 156 E N -0.092 120.052 120.200 -0.093 0.000 2.047 156 E HA -0.098 4.240 4.350 -0.020 0.000 0.191 156 E C 1.588 178.173 176.600 -0.024 0.000 0.987 156 E CA 1.587 57.909 56.400 -0.130 0.000 0.799 156 E CB -0.401 29.118 29.700 -0.301 0.000 0.752 156 E HN 0.689 nan 8.360 nan 0.000 0.449 157 Y N -0.920 119.438 120.300 0.095 0.000 2.337 157 Y HA -0.032 4.506 4.550 -0.020 0.000 0.293 157 Y C 2.351 178.321 175.900 0.117 0.000 1.123 157 Y CA 0.535 58.711 58.100 0.127 0.000 1.201 157 Y CB -0.456 38.105 38.460 0.169 0.000 1.011 157 Y HN 0.189 nan 8.280 nan 0.000 0.545 158 c N -2.150 116.590 118.600 0.233 0.000 2.696 158 c HA 0.183 4.741 4.570 -0.020 0.000 0.264 158 c C 1.630 175.787 174.090 0.112 0.000 1.288 158 c CA -0.327 56.092 56.329 0.150 0.000 1.717 158 c CB -1.511 41.067 42.510 0.113 0.000 1.893 158 c HN 0.742 nan 8.230 nan 0.000 0.577 159 C N 1.911 121.284 119.300 0.121 0.000 4.268 159 C HA -0.226 4.222 4.460 -0.020 0.000 0.299 159 C C 1.689 176.715 174.990 0.061 0.000 1.429 159 C CA 1.002 60.080 59.018 0.101 0.000 2.018 159 C CB -2.820 24.995 27.740 0.126 0.000 1.277 159 C HN 0.750 nan 8.230 nan 0.000 0.767 160 T N 0.662 115.246 114.554 0.050 0.000 2.699 160 T HA -0.213 4.125 4.350 -0.020 0.000 0.268 160 T C 1.664 176.379 174.700 0.026 0.000 1.036 160 T CA 2.592 64.712 62.100 0.034 0.000 1.147 160 T CB -0.277 68.609 68.868 0.031 0.000 0.862 160 T HN 1.040 nan 8.240 nan 0.000 0.446 161 T N -1.604 112.966 114.554 0.026 0.000 3.107 161 T HA 0.434 4.772 4.350 -0.020 0.000 0.249 161 T C 1.737 176.451 174.700 0.023 0.000 1.096 161 T CA 0.673 62.785 62.100 0.020 0.000 1.012 161 T CB 0.018 68.896 68.868 0.016 0.000 0.977 161 T HN 0.541 nan 8.240 nan 0.000 0.527 162 G N 1.630 110.449 108.800 0.032 0.000 2.162 162 G HA2 -0.213 3.735 3.960 -0.020 0.000 0.260 162 G HA3 -0.213 3.735 3.960 -0.020 0.000 0.260 162 G C -0.064 174.864 174.900 0.045 0.000 0.976 162 G CA 0.002 45.123 45.100 0.035 0.000 0.655 162 G HN 0.559 nan 8.290 nan 0.000 0.533 163 K N 0.753 121.181 120.400 0.047 0.000 2.464 163 K HA 0.606 4.914 4.320 -0.020 0.000 0.252 163 K C 0.240 176.877 176.600 0.062 0.000 1.000 163 K CA 0.184 56.501 56.287 0.050 0.000 0.951 163 K CB 0.879 33.397 32.500 0.030 0.000 1.183 163 K HN 0.828 nan 8.250 nan 0.000 0.445 164 C N -1.123 118.240 119.300 0.104 0.000 3.241 164 C HA 0.927 5.375 4.460 -0.020 0.000 0.312 164 C C 0.452 175.530 174.990 0.147 0.000 1.350 164 C CA -0.931 58.152 59.018 0.108 0.000 1.415 164 C CB 1.352 29.183 27.740 0.153 0.000 1.770 164 C HN 0.707 nan 8.230 nan 0.000 0.466 165 G N 0.192 109.014 108.800 0.036 0.000 2.735 165 G HA2 0.866 4.814 3.960 -0.020 0.000 0.301 165 G HA3 0.866 4.814 3.960 -0.020 0.000 0.301 165 G C -2.961 171.678 174.900 -0.435 0.000 1.279 165 G CA -1.386 43.687 45.100 -0.044 0.000 1.019 165 G HN 0.807 nan 8.290 nan 0.000 0.497 166 P HA 0.249 nan 4.420 nan 0.000 0.270 166 P C -0.099 177.029 177.300 -0.287 0.000 1.223 166 P CA 0.157 62.822 63.100 -0.725 0.000 0.785 166 P CB 1.104 32.612 31.700 -0.320 0.000 0.923 167 T N -3.772 110.690 114.554 -0.152 0.000 2.838 167 T HA 0.242 4.580 4.350 -0.020 0.000 0.292 167 T C 1.017 175.722 174.700 0.009 0.000 1.113 167 T CA -0.687 61.416 62.100 0.004 0.000 1.008 167 T CB 1.581 70.592 68.868 0.238 0.000 1.259 167 T HN 0.438 nan 8.240 nan 0.000 0.520 168 E N -0.449 119.710 120.200 -0.069 0.000 2.085 168 E HA -0.204 4.134 4.350 -0.020 0.000 0.194 168 E C 1.116 177.689 176.600 -0.045 0.000 0.994 168 E CA 1.620 57.938 56.400 -0.137 0.000 0.801 168 E CB -0.232 29.278 29.700 -0.317 0.000 0.743 168 E HN 0.713 nan 8.360 nan 0.000 0.453 169 Y N 0.676 121.050 120.300 0.125 0.000 2.163 169 Y HA -0.173 4.364 4.550 -0.021 0.000 0.288 169 Y C 2.960 179.068 175.900 0.347 0.000 1.136 169 Y CA 1.342 59.550 58.100 0.181 0.000 1.147 169 Y CB -0.904 37.599 38.460 0.072 0.000 0.987 169 Y HN 0.175 nan 8.280 nan 0.000 0.509 170 S N 0.367 116.316 115.700 0.416 0.000 2.382 170 S HA -0.206 4.252 4.470 -0.020 0.000 0.228 170 S C 1.993 176.798 174.600 0.342 0.000 1.027 170 S CA 1.148 59.590 58.200 0.404 0.000 0.991 170 S CB -0.469 62.868 63.200 0.229 0.000 0.823 170 S HN 0.421 nan 8.310 nan 0.000 0.469 171 R N -0.324 120.304 120.500 0.214 0.000 2.148 171 R HA 0.058 4.386 4.340 -0.020 0.000 0.227 171 R C 2.075 178.457 176.300 0.135 0.000 1.103 171 R CA 1.250 57.436 56.100 0.143 0.000 0.983 171 R CB -0.499 29.847 30.300 0.076 0.000 0.874 171 R HN 0.596 nan 8.270 nan 0.000 0.451 172 F N 0.808 120.793 119.950 0.059 0.000 2.075 172 F HA -0.201 4.315 4.527 -0.018 0.000 0.297 172 F C 1.587 177.339 175.800 -0.081 0.000 1.113 172 F CA 1.425 59.391 58.000 -0.057 0.000 1.218 172 F CB -0.467 38.445 39.000 -0.148 0.000 0.984 172 F HN -0.171 nan 8.300 nan 0.000 0.472 173 F N 0.755 120.552 119.950 -0.254 0.000 2.171 173 F HA -0.135 4.379 4.527 -0.021 0.000 0.300 173 F C 2.415 178.079 175.800 -0.225 0.000 1.090 173 F CA 1.801 59.602 58.000 -0.330 0.000 1.293 173 F CB -0.816 38.191 39.000 0.012 0.000 1.013 173 F HN -0.055 nan 8.300 nan 0.000 0.486 174 K N 0.642 121.097 120.400 0.091 0.000 2.103 174 K HA -0.116 4.191 4.320 -0.020 0.000 0.204 174 K C 2.169 178.752 176.600 -0.028 0.000 1.052 174 K CA 1.022 57.344 56.287 0.059 0.000 0.945 174 K CB -0.229 32.336 32.500 0.108 0.000 0.722 174 K HN 0.078 nan 8.250 nan 0.000 0.443 175 R N -0.184 120.266 120.500 -0.084 0.000 2.073 175 R HA -0.044 4.284 4.340 -0.020 0.000 0.234 175 R C 1.848 178.060 176.300 -0.146 0.000 1.134 175 R CA 1.250 57.292 56.100 -0.096 0.000 0.952 175 R CB -0.189 30.061 30.300 -0.083 0.000 0.850 175 R HN 0.156 nan 8.270 nan 0.000 0.433 176 L N -0.148 120.900 121.223 -0.292 0.000 2.109 176 L HA -0.063 4.265 4.340 -0.020 0.000 0.207 176 L C 0.568 177.347 176.870 -0.151 0.000 1.086 176 L CA 0.955 55.624 54.840 -0.284 0.000 0.760 176 L CB -0.131 41.606 42.059 -0.536 0.000 0.910 176 L HN 0.333 nan 8.230 nan 0.000 0.437 177 C N 0.010 119.248 119.300 -0.103 0.000 3.164 177 C HA 0.264 4.712 4.460 -0.020 0.000 0.250 177 C C -1.111 173.888 174.990 0.016 0.000 1.151 177 C CA -0.785 58.230 59.018 -0.004 0.000 1.449 177 C CB 0.878 28.657 27.740 0.064 0.000 1.825 177 C HN 0.131 nan 8.230 nan 0.000 0.478 178 P HA -0.080 nan 4.420 nan 0.000 0.219 178 P C 0.617 177.912 177.300 -0.009 0.000 1.146 178 P CA 1.543 64.642 63.100 -0.001 0.000 0.808 178 P CB 0.194 31.890 31.700 -0.006 0.000 0.779 179 D N -1.199 119.208 120.400 0.012 0.000 2.395 179 D HA 0.282 4.910 4.640 -0.020 0.000 0.226 179 D C 0.442 176.758 176.300 0.026 0.000 1.146 179 D CA 0.139 54.142 54.000 0.004 0.000 0.830 179 D CB 0.072 40.889 40.800 0.027 0.000 0.958 179 D HN 0.081 nan 8.370 nan 0.000 0.501 180 A N -0.063 122.782 122.820 0.042 0.000 2.413 180 A HA 0.580 4.888 4.320 -0.020 0.000 0.307 180 A C -0.624 176.993 177.584 0.056 0.000 1.087 180 A CA -0.657 51.445 52.037 0.109 0.000 0.750 180 A CB 0.983 20.097 19.000 0.189 0.000 1.296 180 A HN -0.041 nan 8.150 nan 0.000 0.423 181 F N 1.539 121.515 119.950 0.044 0.000 2.578 181 F HA 0.164 4.678 4.527 -0.022 0.000 0.376 181 F C 1.810 177.624 175.800 0.022 0.000 1.085 181 F CA 1.409 59.412 58.000 0.005 0.000 1.260 181 F CB 1.065 40.043 39.000 -0.037 0.000 1.095 181 F HN 0.634 nan 8.300 nan 0.000 0.573 182 S N 2.583 118.414 115.700 0.219 0.000 2.505 182 S HA 0.199 4.657 4.470 -0.020 0.000 0.216 182 S C -0.430 174.366 174.600 0.326 0.000 1.018 182 S CA 0.016 58.362 58.200 0.244 0.000 0.911 182 S CB -0.178 63.215 63.200 0.322 0.000 0.818 182 S HN 0.639 nan 8.310 nan 0.000 0.497 183 Y N -2.976 117.411 120.300 0.145 0.000 2.750 183 Y HA 0.673 5.212 4.550 -0.019 0.000 0.335 183 Y C 0.507 176.497 175.900 0.151 0.000 1.252 183 Y CA -1.485 56.691 58.100 0.127 0.000 1.064 183 Y CB 0.594 39.143 38.460 0.149 0.000 1.321 183 Y HN -0.264 nan 8.280 nan 0.000 0.451 184 V N 1.215 121.159 119.914 0.051 0.000 2.343 184 V HA -0.221 3.887 4.120 -0.020 0.000 0.247 184 V C 1.539 177.524 176.094 -0.181 0.000 1.051 184 V CA 2.256 64.522 62.300 -0.058 0.000 1.036 184 V CB -0.528 31.308 31.823 0.022 0.000 0.654 184 V HN 0.762 nan 8.190 nan 0.000 0.451 185 L N -0.048 120.941 121.223 -0.390 0.000 2.728 185 L HA 0.248 4.576 4.340 -0.020 0.000 0.235 185 L C 0.445 176.934 176.870 -0.635 0.000 1.197 185 L CA -0.323 54.321 54.840 -0.325 0.000 0.992 185 L CB -0.191 41.867 42.059 -0.001 0.000 1.263 185 L HN 0.252 nan 8.230 nan 0.000 0.484 186 D N 2.028 121.844 120.400 -0.973 0.000 2.419 186 D HA -0.073 4.555 4.640 -0.020 0.000 0.236 186 D C 0.374 176.545 176.300 -0.214 0.000 1.165 186 D CA 0.172 53.813 54.000 -0.598 0.000 0.882 186 D CB 0.835 41.426 40.800 -0.348 0.000 1.201 186 D HN -0.029 nan 8.370 nan 0.000 0.443 187 K N 3.251 123.575 120.400 -0.126 0.000 2.453 187 K HA 0.067 4.375 4.320 -0.020 0.000 0.280 187 K C -2.250 174.207 176.600 -0.239 0.000 1.045 187 K CA -0.933 55.291 56.287 -0.105 0.000 1.059 187 K CB 0.248 32.714 32.500 -0.056 0.000 0.901 187 K HN 0.186 nan 8.250 nan 0.000 0.475 188 P HA -0.015 nan 4.420 nan 0.000 0.268 188 P C -0.477 176.615 177.300 -0.346 0.000 1.205 188 P CA -0.029 62.898 63.100 -0.289 0.000 0.771 188 P CB 0.780 32.529 31.700 0.081 0.000 0.858 189 T N -2.437 111.775 114.554 -0.570 0.000 3.266 189 T HA 0.164 4.502 4.350 -0.020 0.000 0.278 189 T C 0.247 174.938 174.700 -0.016 0.000 1.010 189 T CA -0.392 61.551 62.100 -0.261 0.000 0.909 189 T CB -0.879 67.809 68.868 -0.301 0.000 1.122 189 T HN 0.150 nan 8.240 nan 0.000 0.536 190 T N 2.425 117.051 114.554 0.121 0.000 2.884 190 T HA 0.450 4.788 4.350 -0.020 0.000 0.298 190 T C 0.127 174.921 174.700 0.158 0.000 0.998 190 T CA -0.294 61.946 62.100 0.234 0.000 1.124 190 T CB 1.263 70.319 68.868 0.313 0.000 0.931 190 T HN 0.177 nan 8.240 nan 0.000 0.531 191 V N 3.781 123.771 119.914 0.127 0.000 2.427 191 V HA 0.323 4.431 4.120 -0.020 0.000 0.286 191 V C 0.559 176.680 176.094 0.046 0.000 1.034 191 V CA -0.773 61.563 62.300 0.061 0.000 0.893 191 V CB 1.796 33.617 31.823 -0.004 0.000 0.982 191 V HN 0.958 nan 8.190 nan 0.000 0.452 192 T N 4.346 118.900 114.554 0.000 0.000 2.743 192 T HA 0.382 4.720 4.350 -0.020 0.000 0.293 192 T C -0.137 174.463 174.700 -0.167 0.000 0.945 192 T CA -0.193 61.796 62.100 -0.184 0.000 1.030 192 T CB 0.272 69.079 68.868 -0.102 0.000 0.912 192 T HN 0.772 nan 8.240 nan 0.000 0.483 193 C N 5.131 124.301 119.300 -0.217 0.000 2.470 193 C HA 0.597 5.045 4.460 -0.020 0.000 0.341 193 C C -2.255 172.650 174.990 -0.141 0.000 1.190 193 C CA -2.095 56.846 59.018 -0.127 0.000 1.904 193 C CB 1.045 28.766 27.740 -0.031 0.000 2.354 193 C HN 0.571 nan 8.230 nan 0.000 0.509 194 P HA 0.151 nan 4.420 nan 0.000 0.266 194 P C 0.197 177.453 177.300 -0.075 0.000 1.193 194 P CA 0.710 63.756 63.100 -0.090 0.000 0.770 194 P CB 0.257 31.903 31.700 -0.090 0.000 0.836 195 G N 1.362 110.134 108.800 -0.047 0.000 2.414 195 G HA2 0.187 4.135 3.960 -0.020 0.000 0.236 195 G HA3 0.187 4.135 3.960 -0.020 0.000 0.236 195 G C 0.160 175.047 174.900 -0.021 0.000 1.293 195 G CA 0.022 45.114 45.100 -0.013 0.000 0.869 195 G HN 0.563 nan 8.290 nan 0.000 0.556 196 S N -0.139 115.566 115.700 0.007 0.000 3.672 196 S HA -0.193 4.264 4.470 -0.020 0.000 0.319 196 S C 1.031 175.572 174.600 -0.097 0.000 1.151 196 S CA 0.719 58.910 58.200 -0.015 0.000 0.911 196 S CB -1.733 61.456 63.200 -0.019 0.000 0.939 196 S HN 0.935 nan 8.310 nan 0.000 0.524 197 S N 2.092 117.700 115.700 -0.152 0.000 2.589 197 S HA 0.395 4.853 4.470 -0.020 0.000 0.265 197 S C 0.656 174.888 174.600 -0.614 0.000 1.342 197 S CA -0.503 57.453 58.200 -0.407 0.000 1.005 197 S CB 0.383 63.251 63.200 -0.553 0.000 0.909 197 S HN 0.501 nan 8.310 nan 0.000 0.555 198 N N -0.273 117.958 118.700 -0.783 0.000 2.402 198 N HA 0.595 5.323 4.740 -0.020 0.000 0.294 198 N C -1.455 173.382 175.510 -1.121 0.000 1.203 198 N CA -0.330 52.254 53.050 -0.777 0.000 0.838 198 N CB 1.076 39.322 38.487 -0.400 0.000 1.306 198 N HN 0.516 nan 8.380 nan 0.000 0.510 199 Y N -0.683 119.289 120.300 -0.548 0.000 2.644 199 Y HA 0.493 5.031 4.550 -0.021 0.000 0.338 199 Y C -0.065 175.688 175.900 -0.246 0.000 1.119 199 Y CA -0.975 56.868 58.100 -0.428 0.000 1.060 199 Y CB 1.960 40.070 38.460 -0.583 0.000 1.294 199 Y HN 0.223 nan 8.280 nan 0.000 0.472 200 R N 0.950 121.511 120.500 0.102 0.000 2.575 200 R HA 0.775 5.103 4.340 -0.020 0.000 0.293 200 R C -2.313 174.065 176.300 0.130 0.000 0.983 200 R CA -0.667 55.472 56.100 0.064 0.000 0.887 200 R CB 1.709 32.013 30.300 0.007 0.000 1.184 200 R HN 0.566 nan 8.270 nan 0.000 0.445 201 V N 3.645 123.556 119.914 -0.005 0.000 2.347 201 V HA 0.365 4.473 4.120 -0.020 0.000 0.280 201 V C -0.358 175.532 176.094 -0.340 0.000 1.021 201 V CA -0.452 61.745 62.300 -0.173 0.000 0.847 201 V CB 1.748 33.360 31.823 -0.351 0.000 0.990 201 V HN 0.785 nan 8.190 nan 0.000 0.444 202 T N 5.949 120.345 114.554 -0.263 0.000 2.772 202 T HA 0.584 4.922 4.350 -0.020 0.000 0.288 202 T C -0.452 174.109 174.700 -0.232 0.000 0.994 202 T CA -0.188 61.773 62.100 -0.231 0.000 0.951 202 T CB 0.437 69.269 68.868 -0.059 0.000 0.933 202 T HN 0.246 nan 8.240 nan 0.000 0.447 203 F N 1.083 121.051 119.950 0.031 0.000 2.412 203 F HA 0.320 4.836 4.527 -0.017 0.000 0.348 203 F C 1.298 177.098 175.800 -0.000 0.000 1.102 203 F CA -1.309 56.703 58.000 0.019 0.000 1.196 203 F CB -0.027 38.972 39.000 -0.002 0.000 1.144 203 F HN 0.675 nan 8.300 nan 0.000 0.541 204 c N 3.351 122.084 118.600 0.222 0.000 4.067 204 c HA -0.137 4.421 4.570 -0.020 0.000 0.305 204 c C -0.755 173.394 174.090 0.097 0.000 1.305 204 c CA -0.587 55.823 56.329 0.135 0.000 2.111 204 c CB -2.319 40.220 42.510 0.048 0.000 1.339 204 c HN 0.706 nan 8.230 nan 0.000 0.668 205 P HA -0.082 nan 4.420 nan 0.000 0.220 205 P C 0.856 178.194 177.300 0.064 0.000 1.148 205 P CA 2.487 65.630 63.100 0.072 0.000 0.803 205 P CB 0.033 31.779 31.700 0.077 0.000 0.782 206 T N 0.000 114.601 114.554 0.079 0.000 3.816 206 T HA 0.000 4.338 4.350 -0.020 0.000 0.228 206 T CA 0.000 62.141 62.100 0.067 0.000 1.349 206 T CB 0.000 68.911 68.868 0.072 0.000 0.612 206 T HN 0.000 nan 8.240 nan 0.000 0.658