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 2er0_1_E DATA FIRST_RESID -2 DATA SEQUENCE STGSATTTPI DSLDDAYITP VQIGTPAQTL NLDFDTGSSD LWVFSSETTA DATA SEQUENCE SEVDGQTIYT PSKSTAKLLS GATWSISYGD GSSSGDVYTD TVSVGGLTVT DATA SEQUENCE GQAVESAKKV SSSFTEDSTI DGLLGLAFST LNTVSPQQKT FFDNAKASLD DATA SEQUENCE SPVFTADLGY HAXXPGTYNF GFIDTTAYTG SITYTASTKQ GFWEWTSTGY DATA SEQUENCE AVGSGFSTSI XXXDGIADTG TTLLYLPATV VSAYWAQVSG KSSSSVGGYV DATA SEQUENCE FPcSATLPSF TFGVGSARIV IPGDYIDFGP ISTGScFGGI QSXXXXSAGI DATA SEQUENCE GINIFGDVAL KAAFVVFNGA TPTLGFASK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.693 174.600 0.156 0.000 1.055 -2 S CA 0.000 58.256 58.200 0.093 0.000 1.107 -2 S CB 0.000 63.246 63.200 0.077 0.000 0.593 -1 T N -1.700 112.960 114.554 0.176 0.000 2.804 -1 T HA 0.953 5.288 4.350 -0.024 0.000 0.290 -1 T C -0.020 174.869 174.700 0.315 0.000 1.099 -1 T CA -0.513 61.774 62.100 0.311 0.000 1.011 -1 T CB 1.367 70.479 68.868 0.407 0.000 1.291 -1 T HN 1.871 nan 8.240 nan 0.000 0.523 0 G N 0.081 109.162 108.800 0.468 0.000 2.682 0 G HA2 0.597 4.543 3.960 -0.024 0.000 0.300 0 G HA3 0.597 4.543 3.960 -0.024 0.000 0.300 0 G C -1.222 173.999 174.900 0.535 0.000 1.391 0 G CA -0.841 44.519 45.100 0.433 0.000 0.990 0 G HN 0.941 nan 8.290 nan 0.000 0.501 1 S N -0.607 115.336 115.700 0.406 0.000 2.542 1 S HA 0.915 5.371 4.470 -0.024 0.000 0.293 1 S C -0.369 174.381 174.600 0.249 0.000 1.089 1 S CA -0.639 57.772 58.200 0.352 0.000 0.961 1 S CB 2.177 65.585 63.200 0.348 0.000 1.062 1 S HN 1.754 nan 8.310 nan 0.000 0.483 2 A N 1.411 124.361 122.820 0.216 0.000 2.488 2 A HA 0.759 5.065 4.320 -0.024 0.000 0.298 2 A C -0.230 177.403 177.584 0.082 0.000 1.044 2 A CA -0.696 51.426 52.037 0.142 0.000 0.693 2 A CB 1.172 20.262 19.000 0.149 0.000 1.272 2 A HN 0.617 nan 8.150 nan 0.000 0.402 3 T N 1.235 115.816 114.554 0.044 0.000 2.868 3 T HA 0.581 4.917 4.350 -0.024 0.000 0.292 3 T C 0.082 174.779 174.700 -0.005 0.000 1.028 3 T CA 0.316 62.424 62.100 0.013 0.000 1.059 3 T CB 0.988 69.866 68.868 0.017 0.000 0.991 3 T HN 0.769 nan 8.240 nan 0.000 0.531 4 T N 2.002 116.548 114.554 -0.013 0.000 2.921 4 T HA 0.561 4.897 4.350 -0.024 0.000 0.297 4 T C -1.207 173.555 174.700 0.104 0.000 1.013 4 T CA -0.627 61.488 62.100 0.025 0.000 0.990 4 T CB 0.886 69.759 68.868 0.010 0.000 1.023 4 T HN 0.616 nan 8.240 nan 0.000 0.447 5 T N 6.390 121.031 114.554 0.145 0.000 2.841 5 T HA 0.584 4.920 4.350 -0.024 0.000 0.285 5 T C -2.839 171.928 174.700 0.110 0.000 0.991 5 T CA -1.509 60.665 62.100 0.123 0.000 0.966 5 T CB 1.700 70.594 68.868 0.044 0.000 0.962 5 T HN 0.373 nan 8.240 nan 0.000 0.438 6 P HA 0.207 nan 4.420 nan 0.000 0.271 6 P C 0.923 178.135 177.300 -0.147 0.000 1.218 6 P CA -0.499 62.433 63.100 -0.280 0.000 0.780 6 P CB 0.733 32.235 31.700 -0.330 0.000 0.901 7 I N -0.904 119.573 120.570 -0.155 0.000 3.419 7 I HA 0.087 4.243 4.170 -0.024 0.000 0.286 7 I C -0.192 175.879 176.117 -0.078 0.000 1.268 7 I CA 0.373 61.623 61.300 -0.083 0.000 1.414 7 I CB -0.283 37.682 38.000 -0.059 0.000 1.074 7 I HN 0.141 nan 8.210 nan 0.000 0.457 8 D N -0.463 119.877 120.400 -0.101 0.000 2.664 8 D HA 0.175 4.801 4.640 -0.024 0.000 0.292 8 D C 0.753 176.987 176.300 -0.110 0.000 1.214 8 D CA -0.059 53.888 54.000 -0.087 0.000 0.932 8 D CB 0.665 41.426 40.800 -0.065 0.000 1.420 8 D HN -0.053 nan 8.370 nan 0.000 0.471 9 S N -0.925 114.701 115.700 -0.124 0.000 2.493 9 S HA -0.124 4.331 4.470 -0.024 0.000 0.243 9 S C 1.552 176.015 174.600 -0.227 0.000 0.991 9 S CA 0.602 58.686 58.200 -0.193 0.000 0.957 9 S CB -0.628 62.449 63.200 -0.206 0.000 0.756 9 S HN 0.497 nan 8.310 nan 0.000 0.521 10 L N 0.459 121.589 121.223 -0.154 0.000 2.375 10 L HA 0.108 4.434 4.340 -0.024 0.000 0.215 10 L C 0.034 176.775 176.870 -0.214 0.000 1.108 10 L CA 0.325 55.039 54.840 -0.210 0.000 0.830 10 L CB -0.441 41.535 42.059 -0.139 0.000 0.959 10 L HN 0.157 nan 8.230 nan 0.000 0.457 11 D N -0.435 119.904 120.400 -0.102 0.000 2.907 11 D HA -0.208 4.418 4.640 -0.024 0.000 0.226 11 D C 0.734 177.025 176.300 -0.015 0.000 1.141 11 D CA 0.775 54.683 54.000 -0.153 0.000 0.779 11 D CB -1.185 39.575 40.800 -0.067 0.000 1.095 11 D HN 0.279 nan 8.370 nan 0.000 0.430 12 D N -0.464 119.974 120.400 0.064 0.000 2.172 12 D HA -0.032 4.594 4.640 -0.024 0.000 0.196 12 D C 1.017 177.349 176.300 0.055 0.000 0.999 12 D CA 2.022 56.118 54.000 0.161 0.000 0.856 12 D CB 0.225 41.089 40.800 0.106 0.000 0.934 12 D HN 0.602 nan 8.370 nan 0.000 0.453 13 A N -1.200 121.551 122.820 -0.115 0.000 2.597 13 A HA 0.513 4.818 4.320 -0.024 0.000 0.292 13 A C -1.915 175.538 177.584 -0.220 0.000 1.057 13 A CA -0.706 51.298 52.037 -0.054 0.000 0.674 13 A CB 0.663 19.677 19.000 0.023 0.000 1.278 13 A HN 0.007 nan 8.150 nan 0.000 0.416 14 Y N 0.768 121.118 120.300 0.084 0.000 2.352 14 Y HA 0.636 5.171 4.550 -0.025 0.000 0.339 14 Y C 0.571 176.487 175.900 0.027 0.000 0.992 14 Y CA -0.511 57.624 58.100 0.059 0.000 1.100 14 Y CB 1.746 40.258 38.460 0.087 0.000 1.192 14 Y HN 0.737 nan 8.280 nan 0.000 0.458 15 I N -0.574 120.063 120.570 0.113 0.000 2.648 15 I HA 0.825 4.980 4.170 -0.024 0.000 0.304 15 I C -0.801 175.299 176.117 -0.028 0.000 1.009 15 I CA -0.611 60.709 61.300 0.034 0.000 1.114 15 I CB 2.306 40.313 38.000 0.011 0.000 1.293 15 I HN 0.423 nan 8.210 nan 0.000 0.449 16 T N 4.611 119.090 114.554 -0.125 0.000 2.881 16 T HA 0.486 4.822 4.350 -0.024 0.000 0.290 16 T C -2.762 171.875 174.700 -0.105 0.000 1.000 16 T CA -1.090 60.883 62.100 -0.213 0.000 0.978 16 T CB 2.037 70.479 68.868 -0.711 0.000 0.997 16 T HN 0.500 nan 8.240 nan 0.000 0.443 17 P HA 0.437 nan 4.420 nan 0.000 0.280 17 P C -1.042 176.247 177.300 -0.018 0.000 1.244 17 P CA -0.475 62.610 63.100 -0.026 0.000 0.784 17 P CB 0.675 32.366 31.700 -0.016 0.000 0.913 18 V N 3.936 123.833 119.914 -0.029 0.000 2.555 18 V HA 0.314 4.420 4.120 -0.024 0.000 0.302 18 V C 0.032 176.079 176.094 -0.077 0.000 1.038 18 V CA -0.598 61.657 62.300 -0.074 0.000 0.887 18 V CB 1.677 33.421 31.823 -0.131 0.000 0.991 18 V HN 0.386 nan 8.190 nan 0.000 0.434 19 Q N 3.528 123.281 119.800 -0.079 0.000 2.331 19 Q HA 0.634 4.960 4.340 -0.024 0.000 0.257 19 Q C -0.991 174.972 176.000 -0.061 0.000 0.957 19 Q CA 0.216 55.992 55.803 -0.046 0.000 0.923 19 Q CB 1.340 30.066 28.738 -0.020 0.000 1.212 19 Q HN 0.656 nan 8.270 nan 0.000 0.443 20 I N 2.634 123.182 120.570 -0.038 0.000 2.382 20 I HA 0.762 4.918 4.170 -0.024 0.000 0.286 20 I C 0.597 176.758 176.117 0.073 0.000 1.002 20 I CA -0.327 60.948 61.300 -0.042 0.000 1.135 20 I CB 1.513 39.404 38.000 -0.181 0.000 1.288 20 I HN 0.701 nan 8.210 nan 0.000 0.448 21 G N 4.297 113.138 108.800 0.067 0.000 2.500 21 G HA2 -0.041 3.905 3.960 -0.024 0.000 0.209 21 G HA3 -0.041 3.905 3.960 -0.024 0.000 0.209 21 G C -0.663 174.273 174.900 0.061 0.000 1.283 21 G CA -0.734 44.431 45.100 0.109 0.000 0.960 21 G HN 0.574 nan 8.290 nan 0.000 0.528 22 T N 2.788 117.371 114.554 0.048 0.000 3.293 22 T HA 0.604 4.939 4.350 -0.024 0.000 0.320 22 T C -2.714 171.997 174.700 0.019 0.000 0.995 22 T CA -0.208 61.910 62.100 0.030 0.000 1.041 22 T CB 2.719 71.604 68.868 0.030 0.000 1.058 22 T HN 0.696 nan 8.240 nan 0.000 0.453 23 P HA 0.280 nan 4.420 nan 0.000 0.269 23 P C -0.099 177.215 177.300 0.024 0.000 1.215 23 P CA -0.402 62.708 63.100 0.017 0.000 0.780 23 P CB 0.434 32.140 31.700 0.011 0.000 0.898 24 A N 3.144 125.979 122.820 0.025 0.000 2.591 24 A HA -0.068 4.237 4.320 -0.024 0.000 0.244 24 A C 0.389 177.992 177.584 0.033 0.000 1.031 24 A CA 0.423 52.477 52.037 0.028 0.000 0.767 24 A CB -0.812 18.199 19.000 0.018 0.000 0.942 24 A HN 0.524 nan 8.150 nan 0.000 0.514 25 Q N 1.765 121.597 119.800 0.054 0.000 2.257 25 Q HA 0.485 4.811 4.340 -0.024 0.000 0.255 25 Q C -0.514 175.508 176.000 0.038 0.000 0.920 25 Q CA -0.274 55.563 55.803 0.056 0.000 0.927 25 Q CB 1.513 30.306 28.738 0.092 0.000 1.229 25 Q HN 0.651 nan 8.270 nan 0.000 0.433 26 T N 3.114 117.681 114.554 0.021 0.000 2.795 26 T HA 0.542 4.877 4.350 -0.024 0.000 0.282 26 T C -0.579 174.124 174.700 0.005 0.000 0.980 26 T CA -0.532 61.571 62.100 0.005 0.000 1.012 26 T CB 0.473 69.341 68.868 0.000 0.000 0.936 26 T HN 0.261 nan 8.240 nan 0.000 0.457 27 L N 3.404 124.622 121.223 -0.009 0.000 2.342 27 L HA 0.487 4.813 4.340 -0.024 0.000 0.271 27 L C 0.102 176.956 176.870 -0.026 0.000 1.008 27 L CA -0.636 54.196 54.840 -0.013 0.000 0.818 27 L CB 1.658 43.705 42.059 -0.020 0.000 1.296 27 L HN 0.559 nan 8.230 nan 0.000 0.427 28 N N 2.047 120.730 118.700 -0.027 0.000 2.444 28 N HA 0.596 5.322 4.740 -0.024 0.000 0.262 28 N C -1.350 174.143 175.510 -0.029 0.000 0.974 28 N CA -0.419 52.615 53.050 -0.026 0.000 0.933 28 N CB 0.961 39.434 38.487 -0.023 0.000 1.137 28 N HN 0.333 nan 8.380 nan 0.000 0.498 29 L N 0.784 122.000 121.223 -0.012 0.000 2.331 29 L HA 0.397 4.723 4.340 -0.024 0.000 0.275 29 L C 0.005 176.915 176.870 0.068 0.000 1.022 29 L CA -0.956 53.872 54.840 -0.020 0.000 0.812 29 L CB 1.365 43.404 42.059 -0.034 0.000 1.257 29 L HN 0.448 nan 8.230 nan 0.000 0.435 30 D N 2.466 122.890 120.400 0.040 0.000 2.338 30 D HA 0.143 4.769 4.640 -0.024 0.000 0.255 30 D C -0.492 175.943 176.300 0.225 0.000 1.237 30 D CA 0.042 54.107 54.000 0.107 0.000 0.883 30 D CB 0.247 41.076 40.800 0.048 0.000 1.087 30 D HN 0.149 nan 8.370 nan 0.000 0.485 31 F N 2.497 122.342 119.950 -0.175 0.000 2.504 31 F HA 0.083 4.596 4.527 -0.024 0.000 0.369 31 F C 1.062 176.776 175.800 -0.143 0.000 1.082 31 F CA -0.528 57.298 58.000 -0.291 0.000 1.216 31 F CB 0.862 39.449 39.000 -0.688 0.000 1.108 31 F HN 0.252 nan 8.300 nan 0.000 0.554 32 D N 2.249 122.662 120.400 0.022 0.000 2.620 32 D HA 0.143 4.769 4.640 -0.024 0.000 0.252 32 D C 0.221 176.579 176.300 0.097 0.000 1.207 32 D CA -0.587 53.465 54.000 0.086 0.000 0.884 32 D CB 1.481 42.328 40.800 0.079 0.000 1.262 32 D HN 0.499 nan 8.370 nan 0.000 0.552 33 T N 0.114 114.766 114.554 0.163 0.000 3.145 33 T HA 0.327 4.663 4.350 -0.024 0.000 0.255 33 T C 1.268 176.214 174.700 0.410 0.000 1.039 33 T CA 0.033 62.263 62.100 0.217 0.000 0.928 33 T CB 0.440 69.365 68.868 0.096 0.000 1.029 33 T HN 0.311 nan 8.240 nan 0.000 0.554 34 G N 0.999 110.023 108.800 0.373 0.000 3.159 34 G HA2 0.452 4.398 3.960 -0.024 0.000 0.232 34 G HA3 0.452 4.398 3.960 -0.024 0.000 0.232 34 G C 0.218 175.434 174.900 0.527 0.000 1.116 34 G CA 0.140 45.545 45.100 0.510 0.000 0.767 34 G HN 0.773 nan 8.290 nan 0.000 0.547 35 S N -1.491 114.419 115.700 0.351 0.000 2.596 35 S HA 0.603 5.059 4.470 -0.024 0.000 0.270 35 S C -0.474 174.219 174.600 0.155 0.000 1.155 35 S CA -0.406 57.967 58.200 0.289 0.000 0.827 35 S CB 1.783 65.256 63.200 0.456 0.000 1.130 35 S HN -0.017 nan 8.310 nan 0.000 0.467 36 S N 0.725 116.486 115.700 0.101 0.000 2.751 36 S HA 0.441 4.897 4.470 -0.024 0.000 0.247 36 S C -1.465 173.144 174.600 0.015 0.000 1.103 36 S CA -0.514 57.706 58.200 0.033 0.000 1.090 36 S CB -0.297 62.909 63.200 0.011 0.000 0.928 36 S HN 0.688 nan 8.310 nan 0.000 0.502 37 D N 1.577 122.002 120.400 0.042 0.000 2.649 37 D HA 0.363 4.989 4.640 -0.024 0.000 0.249 37 D C -1.050 175.213 176.300 -0.061 0.000 1.112 37 D CA -0.326 53.671 54.000 -0.005 0.000 0.850 37 D CB 1.639 42.483 40.800 0.073 0.000 1.399 37 D HN 0.146 nan 8.370 nan 0.000 0.503 38 L N 4.813 125.938 121.223 -0.163 0.000 2.287 38 L HA 0.455 4.781 4.340 -0.024 0.000 0.280 38 L C -0.898 175.822 176.870 -0.250 0.000 1.055 38 L CA -0.607 54.083 54.840 -0.249 0.000 0.863 38 L CB 0.011 41.920 42.059 -0.250 0.000 1.245 38 L HN 0.434 nan 8.230 nan 0.000 0.432 39 W N 5.442 126.529 121.300 -0.354 0.000 2.578 39 W HA 0.738 5.384 4.660 -0.023 0.000 0.353 39 W C -1.360 175.021 176.519 -0.231 0.000 1.088 39 W CA -1.000 56.087 57.345 -0.430 0.000 1.235 39 W CB 0.903 29.953 29.460 -0.684 0.000 1.362 39 W HN 0.247 nan 8.180 nan 0.000 0.592 40 V N -0.800 119.221 119.914 0.179 0.000 2.971 40 V HA 0.520 4.626 4.120 -0.024 0.000 0.309 40 V C -0.793 175.515 176.094 0.357 0.000 1.130 40 V CA -1.427 60.944 62.300 0.119 0.000 0.964 40 V CB 1.577 33.400 31.823 -0.001 0.000 1.029 40 V HN 0.523 nan 8.190 nan 0.000 0.427 41 F N 3.103 123.203 119.950 0.250 0.000 2.595 41 F HA 0.536 5.049 4.527 -0.024 0.000 0.359 41 F C 1.254 177.186 175.800 0.219 0.000 1.147 41 F CA 1.989 60.146 58.000 0.262 0.000 1.341 41 F CB 1.131 40.240 39.000 0.181 0.000 1.104 41 F HN 1.095 nan 8.300 nan 0.000 0.603 42 S N -0.538 115.377 115.700 0.360 0.000 2.757 42 S HA 0.314 4.769 4.470 -0.024 0.000 0.285 42 S C 0.345 175.040 174.600 0.159 0.000 1.196 42 S CA -0.158 58.192 58.200 0.251 0.000 0.856 42 S CB 0.883 64.249 63.200 0.277 0.000 1.212 42 S HN 0.496 nan 8.310 nan 0.000 0.516 43 S N 0.009 115.747 115.700 0.063 0.000 2.522 43 S HA 0.066 4.522 4.470 -0.024 0.000 0.227 43 S C 0.971 175.611 174.600 0.067 0.000 0.986 43 S CA 0.666 58.889 58.200 0.038 0.000 0.929 43 S CB -0.701 62.483 63.200 -0.028 0.000 0.769 43 S HN 0.723 nan 8.310 nan 0.000 0.529 44 E N 1.437 121.697 120.200 0.100 0.000 2.318 44 E HA 0.034 4.370 4.350 -0.024 0.000 0.193 44 E C -0.110 176.549 176.600 0.097 0.000 0.998 44 E CA 0.307 56.771 56.400 0.107 0.000 0.859 44 E CB -0.187 29.604 29.700 0.151 0.000 0.812 44 E HN 0.392 nan 8.360 nan 0.000 0.492 45 T N 2.533 117.157 114.554 0.117 0.000 2.867 45 T HA 0.028 4.363 4.350 -0.024 0.000 0.297 45 T C 0.209 174.967 174.700 0.097 0.000 0.989 45 T CA 0.100 62.263 62.100 0.106 0.000 1.159 45 T CB 0.838 69.814 68.868 0.181 0.000 0.928 45 T HN -0.047 nan 8.240 nan 0.000 0.538 46 T N 3.806 118.398 114.554 0.064 0.000 2.822 46 T HA 0.157 4.492 4.350 -0.024 0.000 0.288 46 T C 1.733 176.487 174.700 0.089 0.000 0.991 46 T CA 0.023 62.157 62.100 0.058 0.000 1.176 46 T CB 0.404 69.293 68.868 0.034 0.000 0.951 46 T HN 0.730 nan 8.240 nan 0.000 0.526 47 A N 4.082 126.949 122.820 0.077 0.000 1.903 47 A HA -0.167 4.139 4.320 -0.024 0.000 0.219 47 A C 2.529 180.165 177.584 0.086 0.000 1.191 47 A CA 2.280 54.366 52.037 0.082 0.000 0.638 47 A CB -1.149 17.885 19.000 0.057 0.000 0.823 47 A HN 0.893 nan 8.150 nan 0.000 0.451 48 S N -0.112 115.630 115.700 0.070 0.000 2.528 48 S HA -0.134 4.322 4.470 -0.024 0.000 0.244 48 S C 0.994 175.649 174.600 0.092 0.000 0.982 48 S CA 1.442 59.682 58.200 0.067 0.000 0.953 48 S CB -0.482 62.748 63.200 0.050 0.000 0.754 48 S HN 0.684 nan 8.310 nan 0.000 0.529 49 E N 0.604 120.879 120.200 0.125 0.000 2.624 49 E HA 0.236 4.571 4.350 -0.024 0.000 0.210 49 E C -0.344 176.436 176.600 0.300 0.000 0.997 49 E CA -0.115 56.393 56.400 0.180 0.000 0.999 49 E CB 1.330 31.120 29.700 0.151 0.000 1.040 49 E HN 0.450 nan 8.360 nan 0.000 0.469 50 V N 0.927 120.984 119.914 0.238 0.000 2.376 50 V HA 0.359 4.465 4.120 -0.024 0.000 0.287 50 V C -1.564 174.576 176.094 0.077 0.000 1.015 50 V CA -0.841 61.594 62.300 0.226 0.000 0.834 50 V CB 1.322 33.291 31.823 0.244 0.000 1.001 50 V HN 0.123 nan 8.190 nan 0.000 0.428 51 D N 4.441 124.855 120.400 0.024 0.000 2.458 51 D HA 0.666 5.292 4.640 -0.024 0.000 0.258 51 D C 0.983 177.246 176.300 -0.061 0.000 1.134 51 D CA 0.376 54.375 54.000 -0.002 0.000 0.915 51 D CB 0.704 41.524 40.800 0.033 0.000 1.028 51 D HN 1.312 nan 8.370 nan 0.000 0.508 52 G N 2.474 111.232 108.800 -0.071 0.000 2.317 52 G HA2 -0.314 3.632 3.960 -0.024 0.000 0.227 52 G HA3 -0.314 3.632 3.960 -0.024 0.000 0.227 52 G C 0.264 175.087 174.900 -0.129 0.000 1.042 52 G CA -0.059 44.992 45.100 -0.081 0.000 0.623 52 G HN 0.590 nan 8.290 nan 0.000 0.509 53 Q N 1.759 121.413 119.800 -0.244 0.000 2.349 53 Q HA 0.483 4.809 4.340 -0.024 0.000 0.287 53 Q C 0.314 176.202 176.000 -0.186 0.000 1.044 53 Q CA 0.948 56.554 55.803 -0.328 0.000 0.918 53 Q CB 0.499 28.738 28.738 -0.833 0.000 1.242 53 Q HN 0.282 nan 8.270 nan 0.000 0.405 54 T N 3.568 118.056 114.554 -0.110 0.000 2.737 54 T HA 0.371 4.707 4.350 -0.024 0.000 0.296 54 T C 0.339 175.059 174.700 0.034 0.000 0.922 54 T CA -0.478 61.605 62.100 -0.028 0.000 1.079 54 T CB -0.324 68.536 68.868 -0.014 0.000 0.892 54 T HN 0.450 nan 8.240 nan 0.000 0.514 55 I N 1.188 121.802 120.570 0.074 0.000 2.472 55 I HA 0.421 4.577 4.170 -0.024 0.000 0.290 55 I C 0.119 176.329 176.117 0.155 0.000 1.016 55 I CA -1.261 60.137 61.300 0.164 0.000 1.348 55 I CB 0.558 38.652 38.000 0.156 0.000 1.417 55 I HN 0.544 nan 8.210 nan 0.000 0.521 56 Y N 5.073 125.404 120.300 0.053 0.000 2.605 56 Y HA 0.125 4.661 4.550 -0.023 0.000 0.336 56 Y C -0.037 175.852 175.900 -0.019 0.000 1.111 56 Y CA -0.014 58.086 58.100 -0.001 0.000 1.422 56 Y CB 0.424 38.877 38.460 -0.011 0.000 1.193 56 Y HN 0.666 nan 8.280 nan 0.000 0.526 57 T N 9.072 123.389 114.554 -0.395 0.000 2.733 57 T HA 0.200 4.536 4.350 -0.024 0.000 0.294 57 T C -2.080 172.108 174.700 -0.852 0.000 0.956 57 T CA -1.475 60.336 62.100 -0.481 0.000 0.987 57 T CB 1.372 70.097 68.868 -0.239 0.000 0.920 57 T HN 0.516 nan 8.240 nan 0.000 0.470 58 P HA 0.006 nan 4.420 nan 0.000 0.230 58 P C 1.627 178.669 177.300 -0.429 0.000 1.168 58 P CA 0.243 62.769 63.100 -0.956 0.000 0.793 58 P CB 0.073 30.998 31.700 -1.291 0.000 0.851 59 S N -0.555 114.980 115.700 -0.275 0.000 2.507 59 S HA -0.037 4.419 4.470 -0.024 0.000 0.235 59 S C 1.654 176.187 174.600 -0.111 0.000 0.988 59 S CA 0.842 58.967 58.200 -0.125 0.000 0.944 59 S CB -0.783 62.376 63.200 -0.069 0.000 0.762 59 S HN 0.121 nan 8.310 nan 0.000 0.526 60 K N 0.919 121.225 120.400 -0.157 0.000 2.358 60 K HA 0.265 4.571 4.320 -0.024 0.000 0.197 60 K C 0.125 176.676 176.600 -0.080 0.000 1.025 60 K CA -0.097 56.129 56.287 -0.100 0.000 1.104 60 K CB 0.434 32.873 32.500 -0.103 0.000 0.855 60 K HN 0.278 nan 8.250 nan 0.000 0.531 61 S N 1.090 116.730 115.700 -0.100 0.000 2.438 61 S HA 0.065 4.521 4.470 -0.024 0.000 0.293 61 S C 0.620 175.216 174.600 -0.007 0.000 1.141 61 S CA -0.715 57.464 58.200 -0.035 0.000 1.080 61 S CB 0.984 64.180 63.200 -0.006 0.000 0.978 61 S HN 0.304 nan 8.310 nan 0.000 0.479 62 T N 2.737 117.297 114.554 0.010 0.000 3.609 62 T HA 0.543 4.879 4.350 -0.024 0.000 0.245 62 T C 0.678 175.398 174.700 0.032 0.000 0.980 62 T CA 0.120 62.230 62.100 0.016 0.000 0.940 62 T CB -1.401 67.477 68.868 0.015 0.000 1.105 62 T HN 1.569 nan 8.240 nan 0.000 0.627 63 A N 0.007 122.882 122.820 0.093 0.000 2.443 63 A HA 0.204 4.510 4.320 -0.024 0.000 0.686 63 A C -0.248 177.447 177.584 0.184 0.000 0.144 63 A CA -0.227 51.902 52.037 0.154 0.000 0.033 63 A CB -0.878 18.185 19.000 0.105 0.000 3.972 63 A HN 0.677 nan 8.150 nan 0.000 0.548 64 K N 0.729 121.281 120.400 0.254 0.000 2.523 64 K HA 0.675 4.980 4.320 -0.024 0.000 0.257 64 K C -0.654 176.053 176.600 0.178 0.000 0.932 64 K CA -0.723 55.688 56.287 0.207 0.000 0.812 64 K CB 1.368 33.931 32.500 0.105 0.000 1.326 64 K HN 1.001 nan 8.250 nan 0.000 0.433 65 L N 3.375 124.629 121.223 0.051 0.000 2.456 65 L HA 0.184 4.510 4.340 -0.024 0.000 0.272 65 L C -0.173 176.619 176.870 -0.128 0.000 1.189 65 L CA -0.521 54.182 54.840 -0.229 0.000 0.846 65 L CB 0.425 42.380 42.059 -0.175 0.000 1.111 65 L HN 0.529 nan 8.230 nan 0.000 0.475 66 L N 4.328 125.454 121.223 -0.162 0.000 2.314 66 L HA 0.237 4.563 4.340 -0.024 0.000 0.275 66 L C 0.033 176.856 176.870 -0.077 0.000 1.068 66 L CA -0.061 54.735 54.840 -0.075 0.000 0.894 66 L CB 0.538 42.570 42.059 -0.044 0.000 1.275 66 L HN 0.541 nan 8.230 nan 0.000 0.432 67 S N 1.945 117.607 115.700 -0.063 0.000 2.565 67 S HA 0.724 5.180 4.470 -0.024 0.000 0.274 67 S C 1.175 175.754 174.600 -0.036 0.000 1.309 67 S CA -0.117 58.050 58.200 -0.056 0.000 1.043 67 S CB 1.425 64.600 63.200 -0.041 0.000 0.939 67 S HN 1.092 nan 8.310 nan 0.000 0.504 68 G N 1.574 110.354 108.800 -0.033 0.000 3.206 68 G HA2 -0.163 3.783 3.960 -0.024 0.000 0.217 68 G HA3 -0.163 3.783 3.960 -0.024 0.000 0.217 68 G C 0.277 175.166 174.900 -0.018 0.000 1.350 68 G CA -0.089 44.997 45.100 -0.023 0.000 0.836 68 G HN 1.623 nan 8.290 nan 0.000 0.548 69 A N 1.478 124.290 122.820 -0.013 0.000 2.366 69 A HA 0.722 5.027 4.320 -0.024 0.000 0.272 69 A C 0.681 178.290 177.584 0.042 0.000 1.135 69 A CA 1.423 53.470 52.037 0.015 0.000 0.804 69 A CB 0.254 19.268 19.000 0.023 0.000 1.064 69 A HN 1.861 nan 8.150 nan 0.000 0.499 70 T N -0.093 114.492 114.554 0.052 0.000 2.910 70 T HA 0.861 5.197 4.350 -0.024 0.000 0.287 70 T C -0.603 174.185 174.700 0.147 0.000 1.050 70 T CA -0.705 61.422 62.100 0.044 0.000 1.011 70 T CB 1.628 70.458 68.868 -0.063 0.000 1.195 70 T HN 1.439 nan 8.240 nan 0.000 0.540 71 W N -0.430 120.827 121.300 -0.072 0.000 3.479 71 W HA 0.689 5.335 4.660 -0.024 0.000 0.304 71 W C -2.090 174.355 176.519 -0.124 0.000 1.243 71 W CA -0.992 56.303 57.345 -0.084 0.000 1.202 71 W CB 0.872 30.290 29.460 -0.070 0.000 1.346 71 W HN 0.905 nan 8.180 nan 0.000 0.539 72 S N 3.645 119.271 115.700 -0.124 0.000 2.575 72 S HA 0.795 5.251 4.470 -0.024 0.000 0.278 72 S C -1.723 172.835 174.600 -0.069 0.000 1.139 72 S CA -0.536 57.495 58.200 -0.281 0.000 0.954 72 S CB 1.358 64.406 63.200 -0.253 0.000 1.054 72 S HN 0.553 nan 8.310 nan 0.000 0.483 73 I N 2.903 123.398 120.570 -0.125 0.000 2.644 73 I HA 0.487 4.643 4.170 -0.024 0.000 0.291 73 I C -0.875 175.114 176.117 -0.214 0.000 1.180 73 I CA -0.048 61.172 61.300 -0.132 0.000 1.040 73 I CB 2.233 40.176 38.000 -0.095 0.000 1.255 73 I HN 0.621 nan 8.210 nan 0.000 0.422 74 S N 4.865 120.417 115.700 -0.248 0.000 2.513 74 S HA 0.698 5.154 4.470 -0.024 0.000 0.299 74 S C -1.251 173.199 174.600 -0.249 0.000 1.087 74 S CA -0.261 57.846 58.200 -0.156 0.000 1.012 74 S CB 1.058 64.229 63.200 -0.049 0.000 1.044 74 S HN 0.419 nan 8.310 nan 0.000 0.485 75 Y N 0.482 120.888 120.300 0.177 0.000 2.631 75 Y HA 0.473 5.009 4.550 -0.023 0.000 0.328 75 Y C 1.674 177.639 175.900 0.108 0.000 1.118 75 Y CA -0.521 57.686 58.100 0.177 0.000 1.206 75 Y CB 0.633 39.237 38.460 0.240 0.000 1.337 75 Y HN 0.741 nan 8.280 nan 0.000 0.515 76 G N -0.618 108.350 108.800 0.281 0.000 2.422 76 G HA2 -0.236 3.710 3.960 -0.024 0.000 0.218 76 G HA3 -0.236 3.710 3.960 -0.024 0.000 0.218 76 G C 1.208 176.159 174.900 0.085 0.000 1.140 76 G CA 0.895 46.068 45.100 0.121 0.000 0.775 76 G HN 0.820 nan 8.290 nan 0.000 0.545 77 D N 1.233 121.700 120.400 0.112 0.000 2.346 77 D HA -0.205 4.421 4.640 -0.024 0.000 0.202 77 D C 2.121 178.460 176.300 0.065 0.000 1.007 77 D CA 1.565 55.608 54.000 0.071 0.000 0.923 77 D CB -0.444 40.412 40.800 0.093 0.000 0.891 77 D HN 0.407 nan 8.370 nan 0.000 0.460 78 G N 0.306 109.163 108.800 0.096 0.000 2.296 78 G HA2 -0.315 3.631 3.960 -0.024 0.000 0.282 78 G HA3 -0.315 3.631 3.960 -0.024 0.000 0.282 78 G C 0.373 175.345 174.900 0.120 0.000 1.014 78 G CA 0.873 46.025 45.100 0.087 0.000 0.812 78 G HN 0.422 nan 8.290 nan 0.000 0.508 79 S N -1.001 114.823 115.700 0.207 0.000 2.645 79 S HA 0.795 5.251 4.470 -0.024 0.000 0.266 79 S C 0.410 175.281 174.600 0.453 0.000 1.258 79 S CA 0.585 58.958 58.200 0.289 0.000 0.990 79 S CB 1.406 64.758 63.200 0.254 0.000 0.967 79 S HN 1.289 nan 8.310 nan 0.000 0.556 80 S N 0.152 115.725 115.700 -0.213 0.000 3.002 80 S HA 0.306 4.762 4.470 -0.024 0.000 0.258 80 S C -1.334 172.787 174.600 -0.797 0.000 0.646 80 S CA -0.437 57.453 58.200 -0.517 0.000 0.732 80 S CB -0.293 62.404 63.200 -0.837 0.000 0.923 80 S HN 1.031 nan 8.310 nan 0.000 0.605 81 S N 2.061 117.185 115.700 -0.960 0.000 2.618 81 S HA 1.049 5.505 4.470 -0.024 0.000 0.277 81 S C 0.078 173.919 174.600 -1.266 0.000 1.138 81 S CA -0.069 57.221 58.200 -1.517 0.000 0.844 81 S CB 1.756 64.419 63.200 -0.896 0.000 1.127 81 S HN 1.855 nan 8.310 nan 0.000 0.474 82 G N 0.473 108.358 108.800 -1.526 0.000 2.435 82 G HA2 0.560 4.506 3.960 -0.024 0.000 0.296 82 G HA3 0.560 4.506 3.960 -0.024 0.000 0.296 82 G C -2.038 172.732 174.900 -0.217 0.000 1.240 82 G CA -0.023 44.805 45.100 -0.454 0.000 0.872 82 G HN 0.939 nan 8.290 nan 0.000 0.480 83 D N -1.875 118.653 120.400 0.212 0.000 2.668 83 D HA 0.733 5.359 4.640 -0.024 0.000 0.249 83 D C -0.700 175.777 176.300 0.296 0.000 1.150 83 D CA -1.033 53.087 54.000 0.199 0.000 1.090 83 D CB 1.465 42.283 40.800 0.031 0.000 1.244 83 D HN 0.754 nan 8.370 nan 0.000 0.636 84 V N -0.096 119.849 119.914 0.051 0.000 2.697 84 V HA 0.287 4.393 4.120 -0.024 0.000 0.300 84 V C -1.550 174.505 176.094 -0.065 0.000 1.115 84 V CA -0.747 61.598 62.300 0.074 0.000 0.912 84 V CB 1.183 33.056 31.823 0.082 0.000 1.024 84 V HN 0.507 nan 8.190 nan 0.000 0.431 85 Y N 1.799 122.148 120.300 0.082 0.000 2.496 85 Y HA 0.699 5.235 4.550 -0.024 0.000 0.331 85 Y C 0.889 176.813 175.900 0.041 0.000 1.140 85 Y CA -0.525 57.629 58.100 0.090 0.000 1.166 85 Y CB 2.222 40.786 38.460 0.174 0.000 1.249 85 Y HN 0.672 nan 8.280 nan 0.000 0.479 86 T N -0.821 113.855 114.554 0.204 0.000 2.823 86 T HA 0.607 4.943 4.350 -0.024 0.000 0.279 86 T C -1.121 173.659 174.700 0.134 0.000 0.998 86 T CA -0.604 61.567 62.100 0.119 0.000 0.994 86 T CB 1.682 70.589 68.868 0.065 0.000 0.960 86 T HN 0.523 nan 8.240 nan 0.000 0.448 87 D N 0.811 121.259 120.400 0.080 0.000 2.599 87 D HA 0.367 4.993 4.640 -0.024 0.000 0.252 87 D C -0.718 175.600 176.300 0.032 0.000 1.232 87 D CA -0.397 53.646 54.000 0.072 0.000 0.819 87 D CB 2.482 43.335 40.800 0.088 0.000 1.401 87 D HN 0.588 nan 8.370 nan 0.000 0.429 88 T N 0.843 115.419 114.554 0.036 0.000 2.817 88 T HA 0.354 4.690 4.350 -0.024 0.000 0.295 88 T C -0.027 174.677 174.700 0.007 0.000 0.958 88 T CA -0.072 62.045 62.100 0.028 0.000 1.157 88 T CB 0.198 69.086 68.868 0.033 0.000 0.898 88 T HN 0.081 nan 8.240 nan 0.000 0.536 89 V N 3.774 123.702 119.914 0.024 0.000 2.540 89 V HA 0.512 4.617 4.120 -0.024 0.000 0.302 89 V C -0.077 176.029 176.094 0.019 0.000 1.035 89 V CA -0.897 61.385 62.300 -0.029 0.000 0.873 89 V CB 2.167 33.924 31.823 -0.110 0.000 0.992 89 V HN 0.902 nan 8.190 nan 0.000 0.428 90 S N 3.176 118.846 115.700 -0.050 0.000 2.478 90 S HA 0.648 5.104 4.470 -0.024 0.000 0.312 90 S C -0.494 174.036 174.600 -0.116 0.000 1.094 90 S CA -0.626 57.566 58.200 -0.012 0.000 1.081 90 S CB 1.860 65.073 63.200 0.022 0.000 1.007 90 S HN 0.447 nan 8.310 nan 0.000 0.475 91 V N 2.704 122.543 119.914 -0.125 0.000 2.311 91 V HA 0.584 4.690 4.120 -0.024 0.000 0.275 91 V C 1.012 177.159 176.094 0.089 0.000 1.022 91 V CA -0.019 62.226 62.300 -0.091 0.000 0.830 91 V CB 0.374 32.026 31.823 -0.286 0.000 1.012 91 V HN 1.264 nan 8.190 nan 0.000 0.452 92 G N 4.006 112.865 108.800 0.098 0.000 2.225 92 G HA2 -0.003 3.943 3.960 -0.024 0.000 0.267 92 G HA3 -0.003 3.943 3.960 -0.024 0.000 0.267 92 G C 1.130 176.118 174.900 0.146 0.000 1.024 92 G CA 0.691 45.878 45.100 0.145 0.000 0.784 92 G HN 2.173 nan 8.290 nan 0.000 0.507 93 G N -2.171 106.694 108.800 0.108 0.000 2.195 93 G HA2 -0.047 3.899 3.960 -0.024 0.000 0.246 93 G HA3 -0.047 3.899 3.960 -0.024 0.000 0.246 93 G C 0.463 175.430 174.900 0.113 0.000 0.984 93 G CA 0.467 45.626 45.100 0.097 0.000 0.633 93 G HN 1.752 nan 8.290 nan 0.000 0.525 94 L N 3.128 124.441 121.223 0.151 0.000 2.385 94 L HA 0.643 4.969 4.340 -0.024 0.000 0.281 94 L C 0.403 177.367 176.870 0.156 0.000 1.106 94 L CA 0.261 55.194 54.840 0.154 0.000 0.856 94 L CB 0.693 42.870 42.059 0.197 0.000 1.186 94 L HN 0.127 nan 8.230 nan 0.000 0.453 95 T N 4.325 118.942 114.554 0.104 0.000 2.829 95 T HA 0.627 4.963 4.350 -0.024 0.000 0.282 95 T C -0.640 174.100 174.700 0.065 0.000 0.990 95 T CA -0.438 61.719 62.100 0.096 0.000 1.028 95 T CB 1.600 70.504 68.868 0.060 0.000 0.951 95 T HN 0.328 nan 8.240 nan 0.000 0.460 96 V N 3.519 123.489 119.914 0.094 0.000 2.577 96 V HA 0.532 4.638 4.120 -0.024 0.000 0.303 96 V C 0.229 176.345 176.094 0.037 0.000 1.042 96 V CA -0.908 61.400 62.300 0.014 0.000 0.872 96 V CB 2.244 34.041 31.823 -0.043 0.000 0.998 96 V HN 1.127 nan 8.190 nan 0.000 0.423 97 T N 0.619 115.178 114.554 0.008 0.000 2.902 97 T HA 0.622 4.957 4.350 -0.024 0.000 0.283 97 T C 0.978 175.683 174.700 0.009 0.000 1.009 97 T CA 0.159 62.268 62.100 0.015 0.000 1.051 97 T CB 1.529 70.405 68.868 0.012 0.000 0.999 97 T HN 1.856 nan 8.240 nan 0.000 0.474 98 G N 1.103 109.915 108.800 0.019 0.000 2.160 98 G HA2 -0.263 3.683 3.960 -0.024 0.000 0.251 98 G HA3 -0.263 3.683 3.960 -0.024 0.000 0.251 98 G C 0.032 174.937 174.900 0.008 0.000 1.008 98 G CA 0.223 45.333 45.100 0.017 0.000 0.724 98 G HN 1.049 nan 8.290 nan 0.000 0.514 99 Q N 0.623 120.429 119.800 0.011 0.000 2.255 99 Q HA 0.579 4.905 4.340 -0.024 0.000 0.280 99 Q C 0.783 176.779 176.000 -0.008 0.000 1.068 99 Q CA 0.696 56.503 55.803 0.006 0.000 0.911 99 Q CB 0.369 29.126 28.738 0.032 0.000 1.157 99 Q HN 1.368 nan 8.270 nan 0.000 0.380 100 A N 4.017 126.826 122.820 -0.018 0.000 2.566 100 A HA 0.344 4.650 4.320 -0.024 0.000 0.245 100 A C -0.630 176.911 177.584 -0.070 0.000 1.056 100 A CA -0.141 51.879 52.037 -0.027 0.000 0.757 100 A CB 0.284 19.261 19.000 -0.039 0.000 0.979 100 A HN 0.568 nan 8.150 nan 0.000 0.508 101 V N 4.833 124.713 119.914 -0.057 0.000 2.380 101 V HA 0.227 4.333 4.120 -0.024 0.000 0.286 101 V C -0.263 175.789 176.094 -0.069 0.000 1.015 101 V CA -0.512 61.705 62.300 -0.139 0.000 0.834 101 V CB 1.375 33.057 31.823 -0.235 0.000 1.009 101 V HN 0.969 nan 8.190 nan 0.000 0.428 102 E N 2.651 122.734 120.200 -0.195 0.000 2.115 102 E HA 0.379 4.715 4.350 -0.024 0.000 0.282 102 E C -0.214 176.388 176.600 0.003 0.000 0.987 102 E CA -0.198 56.018 56.400 -0.307 0.000 0.797 102 E CB 1.863 30.907 29.700 -1.093 0.000 1.086 102 E HN 0.539 nan 8.360 nan 0.000 0.397 103 S N 2.525 118.459 115.700 0.390 0.000 2.422 103 S HA 0.431 4.887 4.470 -0.024 0.000 0.308 103 S C -0.067 174.843 174.600 0.517 0.000 1.097 103 S CA -0.719 57.759 58.200 0.462 0.000 1.099 103 S CB 0.707 64.247 63.200 0.566 0.000 0.976 103 S HN 0.567 nan 8.310 nan 0.000 0.471 104 A N 5.129 128.220 122.820 0.451 0.000 2.515 104 A HA 0.258 4.564 4.320 -0.024 0.000 0.263 104 A C 1.041 178.685 177.584 0.101 0.000 1.096 104 A CA -0.026 52.172 52.037 0.268 0.000 0.769 104 A CB 0.009 19.034 19.000 0.041 0.000 1.040 104 A HN 1.017 nan 8.150 nan 0.000 0.505 105 K N 1.463 121.853 120.400 -0.016 0.000 2.137 105 K HA 0.036 4.342 4.320 -0.024 0.000 0.202 105 K C 0.570 177.123 176.600 -0.079 0.000 1.052 105 K CA 0.951 57.216 56.287 -0.036 0.000 0.961 105 K CB 0.103 32.561 32.500 -0.070 0.000 0.741 105 K HN 0.598 nan 8.250 nan 0.000 0.452 106 K N 0.886 121.183 120.400 -0.172 0.000 2.328 106 K HA 0.463 4.769 4.320 -0.024 0.000 0.246 106 K C -1.272 175.197 176.600 -0.218 0.000 0.955 106 K CA -0.674 55.519 56.287 -0.158 0.000 0.817 106 K CB 2.608 35.001 32.500 -0.179 0.000 1.208 106 K HN -0.246 nan 8.250 nan 0.000 0.432 107 V N 0.819 120.657 119.914 -0.127 0.000 2.760 107 V HA 0.158 4.263 4.120 -0.024 0.000 0.309 107 V C 0.101 176.244 176.094 0.083 0.000 1.077 107 V CA -0.974 61.268 62.300 -0.097 0.000 0.910 107 V CB 1.852 33.589 31.823 -0.142 0.000 1.008 107 V HN 0.913 nan 8.190 nan 0.000 0.424 108 S N 2.421 118.214 115.700 0.156 0.000 2.657 108 S HA -0.106 4.349 4.470 -0.024 0.000 0.318 108 S C 1.586 176.331 174.600 0.241 0.000 1.244 108 S CA 0.738 59.075 58.200 0.227 0.000 1.024 108 S CB 0.421 63.805 63.200 0.306 0.000 0.714 108 S HN 0.995 nan 8.310 nan 0.000 0.478 109 S N 3.602 119.389 115.700 0.145 0.000 2.383 109 S HA -0.092 4.364 4.470 -0.024 0.000 0.227 109 S C 2.181 176.852 174.600 0.117 0.000 1.026 109 S CA 1.187 59.464 58.200 0.128 0.000 0.981 109 S CB -0.460 62.787 63.200 0.079 0.000 0.818 109 S HN 0.717 nan 8.310 nan 0.000 0.472 110 S N 1.587 117.312 115.700 0.041 0.000 2.380 110 S HA -0.114 4.341 4.470 -0.024 0.000 0.229 110 S C 1.457 176.038 174.600 -0.032 0.000 1.043 110 S CA 1.541 59.697 58.200 -0.073 0.000 1.038 110 S CB -0.491 62.558 63.200 -0.251 0.000 0.872 110 S HN 0.523 nan 8.310 nan 0.000 0.456 111 F N 1.349 121.445 119.950 0.243 0.000 2.293 111 F HA 0.011 4.524 4.527 -0.024 0.000 0.297 111 F C 2.767 178.829 175.800 0.437 0.000 1.089 111 F CA 0.832 59.061 58.000 0.382 0.000 1.377 111 F CB -1.176 38.141 39.000 0.529 0.000 1.051 111 F HN 0.093 nan 8.300 nan 0.000 0.511 112 T N -0.577 114.292 114.554 0.526 0.000 2.777 112 T HA -0.163 4.172 4.350 -0.024 0.000 0.266 112 T C 1.761 176.583 174.700 0.203 0.000 1.040 112 T CA 1.454 63.798 62.100 0.406 0.000 1.141 112 T CB -0.248 68.788 68.868 0.281 0.000 0.868 112 T HN 0.248 nan 8.240 nan 0.000 0.444 113 E N 0.780 121.077 120.200 0.161 0.000 2.204 113 E HA -0.066 4.270 4.350 -0.024 0.000 0.194 113 E C 0.778 177.416 176.600 0.063 0.000 0.989 113 E CA 0.480 56.929 56.400 0.083 0.000 0.824 113 E CB 0.119 29.853 29.700 0.057 0.000 0.756 113 E HN 0.280 nan 8.360 nan 0.000 0.477 114 D N 0.338 120.797 120.400 0.099 0.000 2.517 114 D HA -0.006 4.620 4.640 -0.024 0.000 0.220 114 D C 0.862 177.181 176.300 0.032 0.000 1.158 114 D CA 0.008 54.051 54.000 0.072 0.000 0.992 114 D CB 0.576 41.450 40.800 0.123 0.000 1.058 114 D HN 0.065 nan 8.370 nan 0.000 0.516 115 S N 1.099 116.791 115.700 -0.012 0.000 2.469 115 S HA -0.151 4.305 4.470 -0.024 0.000 0.238 115 S C 1.520 176.080 174.600 -0.068 0.000 0.998 115 S CA 1.248 59.410 58.200 -0.063 0.000 0.957 115 S CB -0.068 63.105 63.200 -0.045 0.000 0.764 115 S HN 0.382 nan 8.310 nan 0.000 0.514 116 T N 0.048 114.582 114.554 -0.032 0.000 3.067 116 T HA 0.415 4.751 4.350 -0.024 0.000 0.257 116 T C 0.593 175.281 174.700 -0.020 0.000 1.105 116 T CA -0.018 62.065 62.100 -0.029 0.000 1.104 116 T CB -0.254 68.602 68.868 -0.020 0.000 0.925 116 T HN 0.389 nan 8.240 nan 0.000 0.498 117 I N 1.917 122.490 120.570 0.004 0.000 2.378 117 I HA 0.304 4.460 4.170 -0.024 0.000 0.291 117 I C -0.016 176.109 176.117 0.015 0.000 0.992 117 I CA -0.650 60.667 61.300 0.029 0.000 1.154 117 I CB 2.035 40.093 38.000 0.098 0.000 1.315 117 I HN -0.115 nan 8.210 nan 0.000 0.448 118 D N 4.519 124.909 120.400 -0.017 0.000 2.349 118 D HA 0.283 4.909 4.640 -0.024 0.000 0.214 118 D C 0.569 176.945 176.300 0.126 0.000 1.063 118 D CA 0.500 54.507 54.000 0.010 0.000 0.847 118 D CB 1.000 41.791 40.800 -0.014 0.000 0.933 118 D HN 0.780 nan 8.370 nan 0.000 0.513 119 G N -0.288 108.430 108.800 -0.136 0.000 2.352 119 G HA2 0.299 4.244 3.960 -0.024 0.000 0.302 119 G HA3 0.299 4.244 3.960 -0.024 0.000 0.302 119 G C -2.084 172.409 174.900 -0.677 0.000 1.370 119 G CA -0.932 43.767 45.100 -0.668 0.000 0.918 119 G HN 0.013 nan 8.290 nan 0.000 0.610 120 L N -0.393 120.236 121.223 -0.989 0.000 2.370 120 L HA 0.822 5.147 4.340 -0.024 0.000 0.266 120 L C -0.405 176.198 176.870 -0.445 0.000 1.002 120 L CA -0.780 53.720 54.840 -0.566 0.000 0.818 120 L CB 2.089 43.825 42.059 -0.537 0.000 1.325 120 L HN 0.678 nan 8.230 nan 0.000 0.418 121 L N 1.869 122.890 121.223 -0.336 0.000 2.316 121 L HA 0.788 5.114 4.340 -0.024 0.000 0.280 121 L C -0.004 176.632 176.870 -0.391 0.000 1.006 121 L CA -0.135 54.430 54.840 -0.458 0.000 0.836 121 L CB 1.152 42.712 42.059 -0.833 0.000 1.221 121 L HN 0.656 nan 8.230 nan 0.000 0.418 122 G N 4.662 113.309 108.800 -0.255 0.000 2.348 122 G HA2 0.533 4.479 3.960 -0.024 0.000 0.312 122 G HA3 0.533 4.479 3.960 -0.024 0.000 0.312 122 G C -0.082 174.740 174.900 -0.129 0.000 1.126 122 G CA -0.391 44.642 45.100 -0.112 0.000 0.865 122 G HN 0.708 nan 8.290 nan 0.000 0.474 123 L N 1.355 122.542 121.223 -0.061 0.000 3.360 123 L HA 0.302 4.628 4.340 -0.024 0.000 0.303 123 L C 1.545 178.507 176.870 0.154 0.000 1.218 123 L CA -0.263 54.541 54.840 -0.060 0.000 1.059 123 L CB 0.322 42.222 42.059 -0.264 0.000 1.468 123 L HN 0.624 nan 8.230 nan 0.000 0.614 124 A N 0.130 123.004 122.820 0.090 0.000 2.262 124 A HA 0.436 4.742 4.320 -0.024 0.000 0.273 124 A C -0.237 177.127 177.584 -0.367 0.000 1.202 124 A CA -0.106 51.851 52.037 -0.134 0.000 0.811 124 A CB -0.021 19.002 19.000 0.037 0.000 1.159 124 A HN 0.075 nan 8.150 nan 0.000 0.505 125 F N -0.267 119.623 119.950 -0.100 0.000 2.496 125 F HA 0.150 4.663 4.527 -0.024 0.000 0.344 125 F C 1.830 177.590 175.800 -0.067 0.000 1.155 125 F CA 0.696 58.632 58.000 -0.107 0.000 1.302 125 F CB 0.662 39.543 39.000 -0.198 0.000 1.159 125 F HN 0.486 nan 8.300 nan 0.000 0.595 126 S N -0.235 115.541 115.700 0.128 0.000 2.469 126 S HA -0.158 4.298 4.470 -0.024 0.000 0.238 126 S C 1.972 176.589 174.600 0.029 0.000 0.998 126 S CA 1.373 59.603 58.200 0.050 0.000 0.957 126 S CB -0.637 62.585 63.200 0.036 0.000 0.764 126 S HN 0.849 nan 8.310 nan 0.000 0.514 127 T N 1.294 115.870 114.554 0.037 0.000 2.996 127 T HA 0.034 4.370 4.350 -0.024 0.000 0.271 127 T C 1.178 175.862 174.700 -0.027 0.000 1.126 127 T CA 0.793 62.890 62.100 -0.005 0.000 1.103 127 T CB -0.399 68.454 68.868 -0.025 0.000 0.870 127 T HN 0.357 nan 8.240 nan 0.000 0.528 128 L N 0.357 121.561 121.223 -0.032 0.000 2.667 128 L HA 0.339 4.665 4.340 -0.024 0.000 0.232 128 L C 0.760 177.621 176.870 -0.014 0.000 1.138 128 L CA -0.550 54.258 54.840 -0.053 0.000 0.921 128 L CB -0.352 41.644 42.059 -0.105 0.000 1.180 128 L HN 0.167 nan 8.230 nan 0.000 0.487 129 N N 0.457 119.156 118.700 -0.002 0.000 2.492 129 N HA -0.053 4.673 4.740 -0.024 0.000 0.260 129 N C 1.201 176.724 175.510 0.021 0.000 1.215 129 N CA 0.449 53.504 53.050 0.007 0.000 0.923 129 N CB 0.936 39.423 38.487 -0.000 0.000 1.092 129 N HN 0.081 nan 8.380 nan 0.000 0.448 130 T N -0.244 114.338 114.554 0.048 0.000 3.105 130 T HA 0.172 4.508 4.350 -0.024 0.000 0.253 130 T C 0.369 175.141 174.700 0.120 0.000 1.047 130 T CA -0.431 61.717 62.100 0.081 0.000 0.944 130 T CB -0.317 68.625 68.868 0.123 0.000 1.016 130 T HN 0.131 nan 8.240 nan 0.000 0.544 131 V N 2.772 122.746 119.914 0.100 0.000 2.715 131 V HA 0.565 4.671 4.120 -0.024 0.000 0.299 131 V C 0.543 176.677 176.094 0.067 0.000 1.054 131 V CA -0.055 62.317 62.300 0.120 0.000 1.077 131 V CB 1.170 33.035 31.823 0.071 0.000 0.972 131 V HN 0.715 nan 8.190 nan 0.000 0.484 132 S N 5.461 121.199 115.700 0.062 0.000 2.651 132 S HA 0.614 5.070 4.470 -0.024 0.000 0.279 132 S C -2.891 171.720 174.600 0.018 0.000 1.148 132 S CA -1.528 56.688 58.200 0.027 0.000 0.837 132 S CB 2.416 65.624 63.200 0.013 0.000 1.138 132 S HN 0.484 nan 8.310 nan 0.000 0.478 133 P HA 0.248 nan 4.420 nan 0.000 0.246 133 P C -0.813 176.488 177.300 0.002 0.000 1.675 133 P CA 0.376 63.477 63.100 0.001 0.000 0.908 133 P CB -0.676 31.021 31.700 -0.005 0.000 1.890 134 Q N 0.282 120.083 119.800 0.003 0.000 2.387 134 Q HA 0.414 4.740 4.340 -0.024 0.000 0.273 134 Q C -0.498 175.500 176.000 -0.004 0.000 1.089 134 Q CA -0.750 55.055 55.803 0.003 0.000 0.824 134 Q CB 1.886 30.624 28.738 -0.001 0.000 1.367 134 Q HN 0.076 nan 8.270 nan 0.000 0.443 135 Q N 1.481 121.276 119.800 -0.008 0.000 2.337 135 Q HA 0.393 4.718 4.340 -0.024 0.000 0.266 135 Q C -1.116 174.872 176.000 -0.021 0.000 1.023 135 Q CA -0.562 55.230 55.803 -0.017 0.000 0.829 135 Q CB 1.939 30.662 28.738 -0.026 0.000 1.306 135 Q HN 0.428 nan 8.270 nan 0.000 0.449 136 K N 1.346 121.731 120.400 -0.024 0.000 2.326 136 K HA 0.195 4.501 4.320 -0.024 0.000 0.275 136 K C 0.572 177.155 176.600 -0.027 0.000 1.018 136 K CA -0.065 56.207 56.287 -0.025 0.000 0.962 136 K CB 0.466 32.942 32.500 -0.040 0.000 0.953 136 K HN 0.710 nan 8.250 nan 0.000 0.475 137 T N -1.008 113.538 114.554 -0.014 0.000 2.726 137 T HA 0.008 4.344 4.350 -0.024 0.000 0.294 137 T C 1.101 175.802 174.700 0.002 0.000 1.013 137 T CA -0.469 61.627 62.100 -0.006 0.000 0.996 137 T CB 0.238 69.115 68.868 0.015 0.000 1.016 137 T HN 0.517 nan 8.240 nan 0.000 0.529 138 F N 0.122 119.975 119.950 -0.161 0.000 2.216 138 F HA 0.025 4.538 4.527 -0.024 0.000 0.300 138 F C 1.775 177.514 175.800 -0.102 0.000 1.085 138 F CA 0.816 58.698 58.000 -0.197 0.000 1.326 138 F CB -0.481 38.312 39.000 -0.346 0.000 1.027 138 F HN 0.706 nan 8.300 nan 0.000 0.497 139 F N 0.347 120.165 119.950 -0.219 0.000 2.186 139 F HA -0.195 4.318 4.527 -0.023 0.000 0.299 139 F C 2.042 177.742 175.800 -0.166 0.000 1.090 139 F CA 1.212 59.090 58.000 -0.203 0.000 1.307 139 F CB -0.162 38.811 39.000 -0.044 0.000 1.019 139 F HN -0.101 nan 8.300 nan 0.000 0.489 140 D N 0.340 120.666 120.400 -0.122 0.000 2.103 140 D HA -0.150 4.475 4.640 -0.024 0.000 0.199 140 D C 1.657 177.832 176.300 -0.207 0.000 0.978 140 D CA 1.420 55.297 54.000 -0.205 0.000 0.829 140 D CB -0.616 40.132 40.800 -0.087 0.000 0.981 140 D HN 0.364 nan 8.370 nan 0.000 0.464 141 N N 0.930 119.517 118.700 -0.188 0.000 2.064 141 N HA -0.272 4.454 4.740 -0.024 0.000 0.200 141 N C 1.808 177.143 175.510 -0.291 0.000 1.028 141 N CA 1.874 54.794 53.050 -0.217 0.000 0.880 141 N CB -0.216 38.163 38.487 -0.180 0.000 1.062 141 N HN 0.113 nan 8.380 nan 0.000 0.454 142 A N 1.133 123.678 122.820 -0.457 0.000 1.940 142 A HA -0.205 4.101 4.320 -0.024 0.000 0.219 142 A C 2.015 179.480 177.584 -0.199 0.000 1.176 142 A CA 1.537 53.332 52.037 -0.402 0.000 0.631 142 A CB -0.504 18.153 19.000 -0.573 0.000 0.814 142 A HN 0.241 nan 8.150 nan 0.000 0.446 143 K N -0.569 119.701 120.400 -0.216 0.000 2.173 143 K HA -0.168 4.138 4.320 -0.024 0.000 0.207 143 K C 2.033 178.585 176.600 -0.080 0.000 1.046 143 K CA 1.231 57.411 56.287 -0.177 0.000 0.929 143 K CB -0.281 32.052 32.500 -0.278 0.000 0.720 143 K HN 0.504 nan 8.250 nan 0.000 0.453 144 A N -0.396 122.374 122.820 -0.083 0.000 2.067 144 A HA -0.020 4.286 4.320 -0.024 0.000 0.217 144 A C 1.969 179.541 177.584 -0.021 0.000 1.156 144 A CA 1.252 53.261 52.037 -0.048 0.000 0.683 144 A CB 0.029 18.997 19.000 -0.053 0.000 0.808 144 A HN 0.151 nan 8.150 nan 0.000 0.455 145 S N -0.948 114.739 115.700 -0.021 0.000 2.511 145 S HA 0.354 4.810 4.470 -0.024 0.000 0.214 145 S C 0.496 175.122 174.600 0.044 0.000 0.997 145 S CA -0.440 57.763 58.200 0.005 0.000 0.908 145 S CB -0.298 62.899 63.200 -0.005 0.000 0.803 145 S HN 0.441 nan 8.310 nan 0.000 0.504 146 L N 2.367 123.630 121.223 0.067 0.000 2.426 146 L HA 0.125 4.451 4.340 -0.024 0.000 0.271 146 L C 1.074 178.023 176.870 0.132 0.000 1.169 146 L CA -0.587 54.337 54.840 0.140 0.000 0.836 146 L CB 0.498 42.684 42.059 0.211 0.000 1.112 146 L HN 0.133 nan 8.230 nan 0.000 0.465 147 D N 0.664 121.155 120.400 0.151 0.000 2.133 147 D HA -0.126 4.500 4.640 -0.024 0.000 0.192 147 D C 0.285 176.673 176.300 0.146 0.000 1.001 147 D CA 1.462 55.545 54.000 0.138 0.000 0.844 147 D CB 0.054 40.942 40.800 0.147 0.000 0.944 147 D HN 0.500 nan 8.370 nan 0.000 0.447 148 S N -0.413 115.402 115.700 0.192 0.000 2.548 148 S HA 0.433 4.889 4.470 -0.024 0.000 0.286 148 S C -2.671 172.062 174.600 0.223 0.000 1.098 148 S CA -1.309 56.998 58.200 0.178 0.000 0.930 148 S CB 2.928 66.236 63.200 0.179 0.000 1.070 148 S HN -0.047 nan 8.310 nan 0.000 0.480 149 P HA 0.232 nan 4.420 nan 0.000 0.220 149 P C -0.403 177.193 177.300 0.494 0.000 1.806 149 P CA -0.096 63.157 63.100 0.255 0.000 0.976 149 P CB -0.378 31.399 31.700 0.129 0.000 1.952 150 V N -0.077 120.156 119.914 0.531 0.000 3.141 150 V HA 0.876 4.982 4.120 -0.024 0.000 0.312 150 V C -0.926 175.378 176.094 0.351 0.000 1.157 150 V CA -1.456 61.114 62.300 0.450 0.000 1.041 150 V CB 2.304 34.235 31.823 0.181 0.000 1.071 150 V HN 0.168 nan 8.190 nan 0.000 0.441 151 F N -0.202 119.608 119.950 -0.234 0.000 2.613 151 F HA 0.990 5.504 4.527 -0.023 0.000 0.314 151 F C -0.405 175.147 175.800 -0.415 0.000 1.075 151 F CA -0.205 57.480 58.000 -0.524 0.000 0.945 151 F CB 1.907 40.302 39.000 -1.009 0.000 1.310 151 F HN 0.871 nan 8.300 nan 0.000 0.467 152 T N -0.309 113.971 114.554 -0.456 0.000 2.909 152 T HA 0.823 5.159 4.350 -0.024 0.000 0.299 152 T C -1.123 173.281 174.700 -0.493 0.000 1.073 152 T CA -0.687 61.046 62.100 -0.613 0.000 0.999 152 T CB 1.533 69.969 68.868 -0.719 0.000 1.098 152 T HN 1.262 nan 8.240 nan 0.000 0.477 153 A N 1.851 124.347 122.820 -0.539 0.000 2.277 153 A HA 0.601 4.907 4.320 -0.024 0.000 0.318 153 A C -0.455 176.747 177.584 -0.637 0.000 1.339 153 A CA -0.616 51.094 52.037 -0.544 0.000 0.875 153 A CB 0.490 19.375 19.000 -0.191 0.000 1.158 153 A HN 0.807 nan 8.150 nan 0.000 0.514 154 D N 3.799 123.834 120.400 -0.609 0.000 2.505 154 D HA 0.359 4.985 4.640 -0.024 0.000 0.242 154 D C -0.300 175.766 176.300 -0.390 0.000 1.136 154 D CA -0.007 53.785 54.000 -0.347 0.000 0.954 154 D CB 0.085 40.820 40.800 -0.109 0.000 1.002 154 D HN 0.483 nan 8.370 nan 0.000 0.512 155 L N 1.418 122.386 121.223 -0.425 0.000 2.439 155 L HA 0.444 4.769 4.340 -0.024 0.000 0.269 155 L C 1.404 178.137 176.870 -0.227 0.000 1.179 155 L CA -0.459 54.070 54.840 -0.518 0.000 0.828 155 L CB 1.107 42.776 42.059 -0.650 0.000 1.106 155 L HN 0.254 nan 8.230 nan 0.000 0.467 156 G N 0.596 109.312 108.800 -0.140 0.000 2.389 156 G HA2 0.331 4.277 3.960 -0.024 0.000 0.328 156 G HA3 0.331 4.277 3.960 -0.024 0.000 0.328 156 G C -1.601 173.369 174.900 0.117 0.000 1.133 156 G CA -0.307 44.820 45.100 0.044 0.000 0.891 156 G HN 0.442 nan 8.290 nan 0.000 0.485 157 Y N 2.468 122.704 120.300 -0.106 0.000 2.383 157 Y HA 0.275 4.813 4.550 -0.020 0.000 0.344 157 Y C 0.809 176.528 175.900 -0.303 0.000 0.986 157 Y CA -0.845 57.029 58.100 -0.378 0.000 1.175 157 Y CB -0.192 37.853 38.460 -0.692 0.000 1.152 157 Y HN 0.783 nan 8.280 nan 0.000 0.511 158 H N 2.946 121.672 119.070 -0.575 0.000 2.594 158 H HA -0.157 4.384 4.556 -0.024 0.000 0.316 158 H C -0.215 174.979 175.328 -0.222 0.000 1.107 158 H CA 0.895 56.673 56.048 -0.449 0.000 1.133 158 H CB -1.463 27.930 29.762 -0.615 0.000 1.459 158 H HN 0.767 nan 8.280 nan 0.000 0.411 163 G N -1.057 107.723 108.800 -0.032 0.000 2.510 163 G HA2 0.662 4.608 3.960 -0.024 0.000 0.277 163 G HA3 0.662 4.608 3.960 -0.024 0.000 0.277 163 G C -1.924 172.889 174.900 -0.145 0.000 1.223 163 G CA -0.157 44.878 45.100 -0.109 0.000 0.887 163 G HN 0.731 nan 8.290 nan 0.000 0.485 164 T N -0.265 114.126 114.554 -0.271 0.000 3.291 164 T HA 0.458 4.794 4.350 -0.024 0.000 0.344 164 T C -2.024 172.424 174.700 -0.420 0.000 1.293 164 T CA -0.355 61.617 62.100 -0.214 0.000 1.108 164 T CB 1.390 70.211 68.868 -0.078 0.000 1.231 164 T HN 0.424 nan 8.240 nan 0.000 0.474 165 Y N 2.062 122.270 120.300 -0.153 0.000 2.331 165 Y HA 0.439 4.976 4.550 -0.022 0.000 0.338 165 Y C 0.827 176.628 175.900 -0.165 0.000 0.976 165 Y CA -0.657 57.318 58.100 -0.208 0.000 1.137 165 Y CB 1.093 39.460 38.460 -0.156 0.000 1.172 165 Y HN 0.542 nan 8.280 nan 0.000 0.478 166 N N 3.708 122.291 118.700 -0.194 0.000 2.421 166 N HA 0.450 5.176 4.740 -0.024 0.000 0.285 166 N C -1.672 173.592 175.510 -0.411 0.000 1.027 166 N CA -0.563 52.323 53.050 -0.274 0.000 0.918 166 N CB 1.095 39.214 38.487 -0.614 0.000 1.152 166 N HN 0.354 nan 8.380 nan 0.000 0.485 167 F N 0.825 120.863 119.950 0.146 0.000 2.427 167 F HA 0.459 4.972 4.527 -0.022 0.000 0.348 167 F C 1.149 177.130 175.800 0.301 0.000 1.125 167 F CA -0.228 57.913 58.000 0.234 0.000 0.989 167 F CB 1.901 41.068 39.000 0.279 0.000 1.165 167 F HN 0.714 nan 8.300 nan 0.000 0.442 168 G N 2.905 111.946 108.800 0.402 0.000 2.231 168 G HA2 -0.206 3.740 3.960 -0.024 0.000 0.206 168 G HA3 -0.206 3.740 3.960 -0.024 0.000 0.206 168 G C -0.388 174.779 174.900 0.444 0.000 0.996 168 G CA 0.007 45.363 45.100 0.427 0.000 0.645 168 G HN 0.823 nan 8.290 nan 0.000 0.498 169 F N -1.072 118.989 119.950 0.185 0.000 2.686 169 F HA 0.830 5.343 4.527 -0.024 0.000 0.311 169 F C -1.055 174.842 175.800 0.162 0.000 1.128 169 F CA -2.005 56.088 58.000 0.155 0.000 0.946 169 F CB 0.995 40.077 39.000 0.138 0.000 1.336 169 F HN -0.021 nan 8.300 nan 0.000 0.457 170 I N 2.093 122.788 120.570 0.207 0.000 2.362 170 I HA 0.230 4.386 4.170 -0.024 0.000 0.289 170 I C -0.912 175.381 176.117 0.294 0.000 0.994 170 I CA -0.338 61.067 61.300 0.175 0.000 1.158 170 I CB 1.317 39.451 38.000 0.224 0.000 1.315 170 I HN 0.552 nan 8.210 nan 0.000 0.451 171 D N 4.830 125.374 120.400 0.240 0.000 2.441 171 D HA 0.047 4.673 4.640 -0.024 0.000 0.221 171 D C 1.288 177.609 176.300 0.034 0.000 1.156 171 D CA -0.218 53.926 54.000 0.241 0.000 0.896 171 D CB 0.917 41.863 40.800 0.244 0.000 1.028 171 D HN 0.634 nan 8.370 nan 0.000 0.509 172 T N -0.340 114.226 114.554 0.020 0.000 3.155 172 T HA -0.125 4.210 4.350 -0.024 0.000 0.264 172 T C 1.385 175.789 174.700 -0.493 0.000 1.160 172 T CA 1.085 63.026 62.100 -0.265 0.000 1.075 172 T CB -0.406 68.385 68.868 -0.128 0.000 0.921 172 T HN 0.353 nan 8.240 nan 0.000 0.533 173 T N -2.969 111.405 114.554 -0.301 0.000 3.054 173 T HA 0.610 4.945 4.350 -0.024 0.000 0.255 173 T C 1.903 176.435 174.700 -0.279 0.000 1.035 173 T CA 0.161 62.101 62.100 -0.267 0.000 0.941 173 T CB 0.038 68.832 68.868 -0.124 0.000 1.026 173 T HN 0.377 nan 8.240 nan 0.000 0.533 174 A N 0.752 123.359 122.820 -0.356 0.000 2.030 174 A HA 0.456 4.762 4.320 -0.024 0.000 0.215 174 A C 0.677 178.081 177.584 -0.299 0.000 1.164 174 A CA 0.159 52.031 52.037 -0.275 0.000 0.697 174 A CB -0.325 18.490 19.000 -0.308 0.000 0.827 174 A HN 0.807 nan 8.150 nan 0.000 0.457 175 Y N -3.578 116.403 120.300 -0.533 0.000 2.698 175 Y HA 0.792 5.326 4.550 -0.026 0.000 0.332 175 Y C -0.405 175.357 175.900 -0.229 0.000 1.119 175 Y CA -1.373 56.503 58.100 -0.374 0.000 1.109 175 Y CB 0.472 38.628 38.460 -0.506 0.000 1.308 175 Y HN -0.221 nan 8.280 nan 0.000 0.499 176 T N 1.377 115.929 114.554 -0.004 0.000 2.841 176 T HA 0.606 4.942 4.350 -0.024 0.000 0.283 176 T C 0.185 174.915 174.700 0.051 0.000 1.000 176 T CA 0.258 62.323 62.100 -0.058 0.000 0.977 176 T CB 0.924 69.767 68.868 -0.041 0.000 0.979 176 T HN 1.490 nan 8.240 nan 0.000 0.446 177 G N 2.962 111.760 108.800 -0.004 0.000 2.525 177 G HA2 -0.168 3.778 3.960 -0.024 0.000 0.248 177 G HA3 -0.168 3.778 3.960 -0.024 0.000 0.248 177 G C -0.022 174.956 174.900 0.129 0.000 1.238 177 G CA -0.127 44.990 45.100 0.029 0.000 0.926 177 G HN 0.871 nan 8.290 nan 0.000 0.574 178 S N -0.795 114.957 115.700 0.087 0.000 2.638 178 S HA 0.703 5.158 4.470 -0.024 0.000 0.298 178 S C 0.563 175.133 174.600 -0.050 0.000 1.111 178 S CA -0.511 57.739 58.200 0.083 0.000 1.027 178 S CB 1.010 64.228 63.200 0.031 0.000 1.064 178 S HN 0.622 nan 8.310 nan 0.000 0.525 179 I N 2.246 122.715 120.570 -0.169 0.000 2.441 179 I HA 0.162 4.318 4.170 -0.024 0.000 0.287 179 I C 0.254 176.160 176.117 -0.352 0.000 1.049 179 I CA 0.124 61.177 61.300 -0.413 0.000 1.381 179 I CB 1.157 38.793 38.000 -0.606 0.000 1.409 179 I HN 0.403 nan 8.210 nan 0.000 0.523 180 T N 5.858 120.209 114.554 -0.337 0.000 2.795 180 T HA 0.385 4.721 4.350 -0.024 0.000 0.282 180 T C -0.669 173.832 174.700 -0.331 0.000 0.980 180 T CA -0.237 61.727 62.100 -0.226 0.000 1.012 180 T CB 0.360 69.162 68.868 -0.111 0.000 0.936 180 T HN 0.134 nan 8.240 nan 0.000 0.457 181 Y N 1.624 121.909 120.300 -0.024 0.000 2.320 181 Y HA 0.528 5.065 4.550 -0.021 0.000 0.334 181 Y C 0.984 176.895 175.900 0.018 0.000 1.055 181 Y CA -0.339 57.746 58.100 -0.024 0.000 1.143 181 Y CB 1.732 40.179 38.460 -0.021 0.000 1.193 181 Y HN 0.503 nan 8.280 nan 0.000 0.477 182 T N 1.804 116.462 114.554 0.173 0.000 2.916 182 T HA 0.809 5.145 4.350 -0.024 0.000 0.292 182 T C -0.076 174.756 174.700 0.220 0.000 1.064 182 T CA -0.500 61.712 62.100 0.187 0.000 1.011 182 T CB 0.798 69.784 68.868 0.197 0.000 1.152 182 T HN 0.808 nan 8.240 nan 0.000 0.510 183 A N 1.701 124.657 122.820 0.226 0.000 2.267 183 A HA 0.745 5.051 4.320 -0.024 0.000 0.276 183 A C 0.280 178.029 177.584 0.274 0.000 1.336 183 A CA 0.010 52.175 52.037 0.214 0.000 0.815 183 A CB -0.205 18.896 19.000 0.167 0.000 1.256 183 A HN 1.265 nan 8.150 nan 0.000 0.512 184 S N -2.243 113.574 115.700 0.194 0.000 2.562 184 S HA 0.440 4.896 4.470 -0.024 0.000 0.274 184 S C -0.206 174.407 174.600 0.021 0.000 1.160 184 S CA 0.279 58.528 58.200 0.082 0.000 0.933 184 S CB 1.119 64.378 63.200 0.099 0.000 1.100 184 S HN 1.601 nan 8.310 nan 0.000 0.468 185 T N 1.080 115.528 114.554 -0.177 0.000 3.176 185 T HA 0.325 4.661 4.350 -0.024 0.000 0.263 185 T C 1.206 175.805 174.700 -0.168 0.000 1.021 185 T CA -0.239 61.657 62.100 -0.340 0.000 0.905 185 T CB 0.035 68.416 68.868 -0.810 0.000 1.057 185 T HN 0.562 nan 8.240 nan 0.000 0.558 186 K N 1.628 121.991 120.400 -0.061 0.000 2.034 186 K HA -0.096 4.210 4.320 -0.024 0.000 0.214 186 K C 2.315 178.913 176.600 -0.003 0.000 1.051 186 K CA 1.695 57.970 56.287 -0.021 0.000 0.931 186 K CB -0.115 32.396 32.500 0.020 0.000 0.715 186 K HN 0.364 nan 8.250 nan 0.000 0.446 187 Q N -1.464 118.368 119.800 0.052 0.000 2.360 187 Q HA 0.089 4.415 4.340 -0.024 0.000 0.202 187 Q C 0.463 176.372 176.000 -0.152 0.000 0.915 187 Q CA 0.646 56.478 55.803 0.048 0.000 0.943 187 Q CB 0.923 29.828 28.738 0.279 0.000 1.064 187 Q HN 0.625 nan 8.270 nan 0.000 0.511 188 G N 0.773 109.508 108.800 -0.108 0.000 2.148 188 G HA2 -0.278 3.668 3.960 -0.024 0.000 0.254 188 G HA3 -0.278 3.668 3.960 -0.024 0.000 0.254 188 G C -0.087 174.793 174.900 -0.034 0.000 0.981 188 G CA 0.045 45.079 45.100 -0.109 0.000 0.670 188 G HN 0.303 nan 8.290 nan 0.000 0.528 189 F N -1.521 118.607 119.950 0.296 0.000 2.450 189 F HA 0.614 5.127 4.527 -0.023 0.000 0.328 189 F C 0.691 176.732 175.800 0.403 0.000 1.068 189 F CA -1.383 56.807 58.000 0.315 0.000 1.007 189 F CB 0.758 39.934 39.000 0.293 0.000 1.251 189 F HN 0.022 nan 8.300 nan 0.000 0.492 190 W N 2.134 123.873 121.300 0.732 0.000 1.282 190 W HA 0.132 4.779 4.660 -0.023 0.000 0.527 190 W C 0.100 176.988 176.519 0.616 0.000 0.616 190 W CA -0.093 57.640 57.345 0.646 0.000 2.357 190 W CB -0.485 29.296 29.460 0.534 0.000 1.453 190 W HN 0.288 nan 8.180 nan 0.000 0.188 191 E N 3.473 124.090 120.200 0.695 0.000 2.146 191 E HA 0.208 4.544 4.350 -0.024 0.000 0.282 191 E C -0.224 176.718 176.600 0.570 0.000 0.989 191 E CA -0.746 55.996 56.400 0.570 0.000 0.799 191 E CB 0.912 30.862 29.700 0.416 0.000 1.088 191 E HN 0.297 nan 8.360 nan 0.000 0.397 192 W N 2.597 124.060 121.300 0.273 0.000 2.992 192 W HA 0.494 5.138 4.660 -0.027 0.000 0.342 192 W C -1.494 175.124 176.519 0.165 0.000 1.176 192 W CA -1.318 56.148 57.345 0.201 0.000 1.118 192 W CB 0.350 29.916 29.460 0.176 0.000 1.457 192 W HN 0.210 nan 8.180 nan 0.000 0.573 193 T N 2.080 116.706 114.554 0.120 0.000 2.853 193 T HA 0.222 4.558 4.350 -0.024 0.000 0.317 193 T C 0.242 174.868 174.700 -0.124 0.000 1.059 193 T CA -0.061 61.984 62.100 -0.092 0.000 0.954 193 T CB 0.786 69.674 68.868 0.034 0.000 0.994 193 T HN 0.495 nan 8.240 nan 0.000 0.479 194 S N 2.032 117.391 115.700 -0.569 0.000 2.569 194 S HA 0.095 4.551 4.470 -0.024 0.000 0.274 194 S C 1.543 176.180 174.600 0.062 0.000 1.353 194 S CA 0.005 58.056 58.200 -0.248 0.000 1.023 194 S CB 0.323 63.331 63.200 -0.320 0.000 0.876 194 S HN 0.838 nan 8.310 nan 0.000 0.540 195 T N 0.464 115.144 114.554 0.211 0.000 3.054 195 T HA 0.577 4.913 4.350 -0.024 0.000 0.255 195 T C 0.767 175.625 174.700 0.263 0.000 1.035 195 T CA 0.236 62.472 62.100 0.227 0.000 0.941 195 T CB 0.071 69.079 68.868 0.234 0.000 1.026 195 T HN 1.058 nan 8.240 nan 0.000 0.533 196 G N 0.703 109.658 108.800 0.259 0.000 2.367 196 G HA2 0.456 4.401 3.960 -0.024 0.000 0.272 196 G HA3 0.456 4.401 3.960 -0.024 0.000 0.272 196 G C -2.059 172.811 174.900 -0.050 0.000 1.271 196 G CA -0.408 44.569 45.100 -0.204 0.000 0.893 196 G HN 0.927 nan 8.290 nan 0.000 0.485 197 Y N -2.573 117.264 120.300 -0.773 0.000 2.661 197 Y HA 0.775 5.310 4.550 -0.026 0.000 0.339 197 Y C -0.757 174.885 175.900 -0.431 0.000 1.186 197 Y CA -0.747 57.162 58.100 -0.318 0.000 1.137 197 Y CB 0.710 39.028 38.460 -0.237 0.000 1.354 197 Y HN 2.001 nan 8.280 nan 0.000 0.469 198 A N 1.852 124.565 122.820 -0.178 0.000 2.515 198 A HA 0.793 5.099 4.320 -0.024 0.000 0.298 198 A C -1.984 175.473 177.584 -0.210 0.000 1.059 198 A CA -0.878 51.055 52.037 -0.173 0.000 0.698 198 A CB 1.768 20.758 19.000 -0.018 0.000 1.289 198 A HN 0.982 nan 8.150 nan 0.000 0.404 199 V N 2.532 122.387 119.914 -0.097 0.000 2.398 199 V HA 0.603 4.708 4.120 -0.024 0.000 0.286 199 V C 1.403 177.462 176.094 -0.057 0.000 1.026 199 V CA 0.754 63.036 62.300 -0.030 0.000 0.868 199 V CB 0.342 32.183 31.823 0.030 0.000 0.982 199 V HN 2.099 nan 8.190 nan 0.000 0.443 200 G N 4.925 113.699 108.800 -0.043 0.000 2.698 200 G HA2 -0.371 3.575 3.960 -0.024 0.000 0.337 200 G HA3 -0.371 3.575 3.960 -0.024 0.000 0.337 200 G C 1.199 176.066 174.900 -0.055 0.000 1.286 200 G CA 0.888 45.956 45.100 -0.054 0.000 1.000 200 G HN 0.810 nan 8.290 nan 0.000 0.547 201 S N 1.229 116.895 115.700 -0.055 0.000 2.575 201 S HA 0.341 4.797 4.470 -0.024 0.000 0.215 201 S C 1.824 176.395 174.600 -0.048 0.000 0.966 201 S CA 1.215 59.385 58.200 -0.050 0.000 0.911 201 S CB -0.388 62.785 63.200 -0.045 0.000 0.780 201 S HN 1.075 nan 8.310 nan 0.000 0.514 202 G N 0.366 109.133 108.800 -0.054 0.000 2.682 202 G HA2 0.311 4.257 3.960 -0.024 0.000 0.221 202 G HA3 0.311 4.257 3.960 -0.024 0.000 0.221 202 G C 0.072 174.938 174.900 -0.055 0.000 1.386 202 G CA 0.032 45.099 45.100 -0.056 0.000 0.909 202 G HN 0.445 nan 8.290 nan 0.000 0.558 203 F N 0.212 120.047 119.950 -0.191 0.000 2.712 203 F HA 0.616 5.127 4.527 -0.027 0.000 0.367 203 F C -0.938 174.695 175.800 -0.278 0.000 1.132 203 F CA -0.931 56.922 58.000 -0.244 0.000 1.066 203 F CB 2.338 41.234 39.000 -0.172 0.000 1.416 203 F HN 0.172 nan 8.300 nan 0.000 0.515 204 S N 1.737 117.147 115.700 -0.483 0.000 2.680 204 S HA 0.480 4.936 4.470 -0.024 0.000 0.262 204 S C -0.972 173.539 174.600 -0.148 0.000 1.138 204 S CA -0.661 57.383 58.200 -0.260 0.000 1.072 204 S CB 1.030 64.218 63.200 -0.020 0.000 1.097 204 S HN 0.794 nan 8.310 nan 0.000 0.468 205 T N 1.217 115.705 114.554 -0.111 0.000 3.578 205 T HA 0.415 4.750 4.350 -0.024 0.000 0.343 205 T C -0.989 173.730 174.700 0.032 0.000 1.126 205 T CA -0.299 61.786 62.100 -0.026 0.000 1.092 205 T CB 1.091 69.947 68.868 -0.020 0.000 1.160 205 T HN 0.398 nan 8.240 nan 0.000 0.469 206 S N 4.730 120.449 115.700 0.033 0.000 2.510 206 S HA 0.521 4.976 4.470 -0.024 0.000 0.279 206 S C 0.205 174.819 174.600 0.024 0.000 1.284 206 S CA -0.329 57.892 58.200 0.036 0.000 1.059 206 S CB -0.126 63.092 63.200 0.030 0.000 0.901 206 S HN 0.578 nan 8.310 nan 0.000 0.491 212 G N 1.376 110.113 108.800 -0.105 0.000 2.687 212 G HA2 0.654 4.600 3.960 -0.024 0.000 0.291 212 G HA3 0.654 4.600 3.960 -0.024 0.000 0.291 212 G C -0.792 174.202 174.900 0.157 0.000 1.420 212 G CA -0.795 44.295 45.100 -0.017 0.000 0.796 212 G HN 0.651 nan 8.290 nan 0.000 0.485 213 I N -2.012 118.700 120.570 0.237 0.000 2.493 213 I HA 0.801 4.957 4.170 -0.024 0.000 0.298 213 I C 0.423 176.923 176.117 0.637 0.000 0.998 213 I CA -1.209 60.345 61.300 0.423 0.000 1.137 213 I CB 2.294 40.374 38.000 0.134 0.000 1.310 213 I HN 0.596 nan 8.210 nan 0.000 0.445 214 A N 3.825 127.101 122.820 0.760 0.000 2.545 214 A HA 0.257 4.562 4.320 -0.024 0.000 0.297 214 A C -0.480 177.410 177.584 0.510 0.000 1.340 214 A CA 0.108 52.514 52.037 0.616 0.000 1.016 214 A CB -0.594 18.677 19.000 0.452 0.000 1.122 214 A HN 0.734 nan 8.150 nan 0.000 0.537 215 D N 2.616 123.261 120.400 0.407 0.000 2.440 215 D HA 0.209 4.834 4.640 -0.024 0.000 0.252 215 D C 1.213 177.683 176.300 0.283 0.000 1.180 215 D CA 0.206 54.402 54.000 0.327 0.000 0.894 215 D CB 1.080 42.029 40.800 0.248 0.000 1.111 215 D HN 0.394 nan 8.370 nan 0.000 0.544 216 T N 0.006 114.718 114.554 0.263 0.000 3.163 216 T HA 0.085 4.421 4.350 -0.024 0.000 0.260 216 T C 1.571 176.422 174.700 0.251 0.000 1.156 216 T CA 0.657 62.907 62.100 0.251 0.000 1.072 216 T CB 0.074 69.086 68.868 0.240 0.000 0.937 216 T HN 0.302 nan 8.240 nan 0.000 0.528 217 G N 0.543 109.476 108.800 0.222 0.000 2.662 217 G HA2 0.209 4.155 3.960 -0.024 0.000 0.212 217 G HA3 0.209 4.155 3.960 -0.024 0.000 0.212 217 G C 0.479 175.480 174.900 0.168 0.000 1.141 217 G CA -0.025 45.184 45.100 0.182 0.000 0.797 217 G HN 0.525 nan 8.290 nan 0.000 0.531 218 T N 0.419 115.087 114.554 0.191 0.000 2.859 218 T HA 0.414 4.749 4.350 -0.024 0.000 0.281 218 T C 1.292 176.120 174.700 0.214 0.000 1.005 218 T CA -0.322 61.889 62.100 0.186 0.000 1.025 218 T CB 1.972 70.952 68.868 0.186 0.000 0.977 218 T HN -0.024 nan 8.240 nan 0.000 0.458 219 T N 2.385 117.050 114.554 0.184 0.000 2.668 219 T HA 0.126 4.462 4.350 -0.024 0.000 0.258 219 T C 1.010 175.726 174.700 0.028 0.000 1.051 219 T CA 0.838 63.020 62.100 0.137 0.000 1.155 219 T CB -0.173 68.717 68.868 0.037 0.000 0.864 219 T HN 0.321 nan 8.240 nan 0.000 0.413 220 L N 0.700 121.880 121.223 -0.071 0.000 2.448 220 L HA 0.483 4.809 4.340 -0.024 0.000 0.258 220 L C -0.018 176.701 176.870 -0.250 0.000 1.104 220 L CA -0.934 53.723 54.840 -0.305 0.000 0.800 220 L CB 0.630 42.337 42.059 -0.587 0.000 1.241 220 L HN 0.154 nan 8.230 nan 0.000 0.472 221 L N 1.487 122.468 121.223 -0.403 0.000 2.255 221 L HA 0.339 4.665 4.340 -0.024 0.000 0.289 221 L C -1.362 175.170 176.870 -0.563 0.000 1.046 221 L CA -0.297 54.319 54.840 -0.372 0.000 0.816 221 L CB 0.319 42.144 42.059 -0.390 0.000 1.197 221 L HN 0.451 nan 8.230 nan 0.000 0.427 222 Y N 5.391 125.520 120.300 -0.286 0.000 2.353 222 Y HA 0.434 4.971 4.550 -0.022 0.000 0.340 222 Y C -0.145 175.539 175.900 -0.359 0.000 0.972 222 Y CA -0.609 57.340 58.100 -0.251 0.000 1.157 222 Y CB 1.373 39.731 38.460 -0.170 0.000 1.157 222 Y HN 0.405 nan 8.280 nan 0.000 0.495 223 L N 5.645 126.742 121.223 -0.209 0.000 2.283 223 L HA 0.650 4.976 4.340 -0.024 0.000 0.259 223 L C -2.419 174.373 176.870 -0.130 0.000 1.027 223 L CA -3.181 51.506 54.840 -0.255 0.000 0.828 223 L CB 1.715 43.571 42.059 -0.339 0.000 1.380 223 L HN 0.328 nan 8.230 nan 0.000 0.425 224 P HA 0.068 nan 4.420 nan 0.000 0.267 224 P C 0.111 177.394 177.300 -0.028 0.000 1.200 224 P CA 0.004 63.071 63.100 -0.055 0.000 0.772 224 P CB 0.410 32.080 31.700 -0.050 0.000 0.855 225 A N 3.249 126.079 122.820 0.017 0.000 1.903 225 A HA -0.255 4.051 4.320 -0.024 0.000 0.219 225 A C 2.031 179.647 177.584 0.054 0.000 1.191 225 A CA 3.005 55.079 52.037 0.061 0.000 0.638 225 A CB -2.182 16.856 19.000 0.064 0.000 0.823 225 A HN 0.656 nan 8.150 nan 0.000 0.451 226 T N -2.928 111.644 114.554 0.029 0.000 2.995 226 T HA -0.003 4.333 4.350 -0.024 0.000 0.269 226 T C 1.597 176.300 174.700 0.006 0.000 1.091 226 T CA 1.348 63.471 62.100 0.039 0.000 1.128 226 T CB -0.486 68.409 68.868 0.045 0.000 0.891 226 T HN 0.128 nan 8.240 nan 0.000 0.492 227 V N 1.155 121.024 119.914 -0.076 0.000 2.346 227 V HA -0.051 4.054 4.120 -0.024 0.000 0.244 227 V C 2.904 178.907 176.094 -0.152 0.000 1.037 227 V CA 0.971 63.121 62.300 -0.250 0.000 1.029 227 V CB -0.800 30.733 31.823 -0.484 0.000 0.663 227 V HN 0.346 nan 8.190 nan 0.000 0.454 228 V N 0.417 120.267 119.914 -0.107 0.000 2.324 228 V HA -0.301 3.805 4.120 -0.024 0.000 0.250 228 V C 2.763 178.858 176.094 0.001 0.000 1.060 228 V CA 2.549 64.817 62.300 -0.054 0.000 1.042 228 V CB -0.805 31.042 31.823 0.041 0.000 0.650 228 V HN 0.645 nan 8.190 nan 0.000 0.450 229 S N -0.267 115.472 115.700 0.065 0.000 2.383 229 S HA -0.159 4.296 4.470 -0.024 0.000 0.227 229 S C 2.123 176.760 174.600 0.061 0.000 1.026 229 S CA 1.537 59.797 58.200 0.100 0.000 0.981 229 S CB -0.291 62.996 63.200 0.146 0.000 0.818 229 S HN 0.617 nan 8.310 nan 0.000 0.472 230 A N 0.343 123.192 122.820 0.049 0.000 1.883 230 A HA -0.071 4.234 4.320 -0.024 0.000 0.217 230 A C 2.054 179.653 177.584 0.024 0.000 1.186 230 A CA 1.758 53.830 52.037 0.058 0.000 0.624 230 A CB -1.323 17.742 19.000 0.108 0.000 0.822 230 A HN 0.796 nan 8.150 nan 0.000 0.444 231 Y N -1.193 119.021 120.300 -0.144 0.000 2.133 231 Y HA -0.233 4.300 4.550 -0.027 0.000 0.287 231 Y C 2.185 177.856 175.900 -0.381 0.000 1.134 231 Y CA 1.887 59.826 58.100 -0.269 0.000 1.133 231 Y CB -0.606 37.623 38.460 -0.385 0.000 0.987 231 Y HN 0.420 nan 8.280 nan 0.000 0.502 232 W N 0.435 121.653 121.300 -0.138 0.000 2.364 232 W HA -0.202 4.448 4.660 -0.017 0.000 0.281 232 W C 2.612 179.000 176.519 -0.219 0.000 1.219 232 W CA 1.164 58.330 57.345 -0.300 0.000 1.220 232 W CB -0.533 28.544 29.460 -0.638 0.000 1.127 232 W HN 0.223 nan 8.180 nan 0.000 0.556 233 A N -0.003 122.831 122.820 0.023 0.000 2.032 233 A HA -0.245 4.060 4.320 -0.024 0.000 0.221 233 A C 1.772 179.324 177.584 -0.053 0.000 1.165 233 A CA 1.467 53.508 52.037 0.008 0.000 0.645 233 A CB -0.455 18.550 19.000 0.008 0.000 0.807 233 A HN 0.306 nan 8.150 nan 0.000 0.453 234 Q N -0.578 119.118 119.800 -0.173 0.000 2.222 234 Q HA 0.235 4.560 4.340 -0.024 0.000 0.206 234 Q C -0.662 175.241 176.000 -0.161 0.000 0.877 234 Q CA 0.193 55.891 55.803 -0.176 0.000 0.958 234 Q CB 0.302 28.873 28.738 -0.279 0.000 1.075 234 Q HN 0.343 nan 8.270 nan 0.000 0.483 235 V N 2.002 121.866 119.914 -0.083 0.000 2.327 235 V HA 0.161 4.266 4.120 -0.024 0.000 0.272 235 V C 0.383 176.540 176.094 0.104 0.000 1.019 235 V CA -0.670 61.641 62.300 0.019 0.000 0.814 235 V CB 1.094 32.976 31.823 0.099 0.000 1.040 235 V HN 0.233 nan 8.190 nan 0.000 0.440 236 S N 2.420 118.166 115.700 0.078 0.000 2.580 236 S HA 0.442 4.898 4.470 -0.024 0.000 0.261 236 S C 1.053 175.729 174.600 0.126 0.000 1.366 236 S CA 0.297 58.552 58.200 0.090 0.000 0.996 236 S CB 0.539 63.778 63.200 0.065 0.000 0.902 236 S HN 2.267 nan 8.310 nan 0.000 0.566 237 G N 0.962 109.827 108.800 0.108 0.000 2.473 237 G HA2 -0.039 3.907 3.960 -0.024 0.000 0.289 237 G HA3 -0.039 3.907 3.960 -0.024 0.000 0.289 237 G C -0.344 174.647 174.900 0.151 0.000 1.084 237 G CA 0.138 45.310 45.100 0.120 0.000 1.215 237 G HN 1.352 nan 8.290 nan 0.000 0.527 238 K N -2.738 117.708 120.400 0.077 0.000 3.957 238 K HA 0.482 4.788 4.320 -0.024 0.000 0.464 238 K C -0.896 175.627 176.600 -0.128 0.000 1.065 238 K CA -0.473 55.847 56.287 0.055 0.000 0.865 238 K CB -0.136 32.373 32.500 0.015 0.000 1.556 238 K HN 0.732 nan 8.250 nan 0.000 0.597 239 S N -0.119 115.408 115.700 -0.290 0.000 2.585 239 S HA 0.445 4.901 4.470 -0.024 0.000 0.277 239 S C -0.909 173.540 174.600 -0.253 0.000 1.241 239 S CA -0.348 57.528 58.200 -0.540 0.000 1.041 239 S CB 0.989 63.843 63.200 -0.577 0.000 0.987 239 S HN 0.489 nan 8.310 nan 0.000 0.512 240 S N 2.217 117.795 115.700 -0.204 0.000 2.718 240 S HA 0.303 4.759 4.470 -0.024 0.000 0.294 240 S C 0.773 175.336 174.600 -0.061 0.000 1.157 240 S CA -0.745 57.402 58.200 -0.089 0.000 1.121 240 S CB 0.340 63.520 63.200 -0.034 0.000 1.015 240 S HN 0.753 nan 8.310 nan 0.000 0.479 241 S N 2.893 118.559 115.700 -0.057 0.000 2.515 241 S HA -0.074 4.382 4.470 -0.024 0.000 0.231 241 S C 1.774 176.362 174.600 -0.021 0.000 0.987 241 S CA 0.831 59.008 58.200 -0.039 0.000 0.936 241 S CB -0.223 62.956 63.200 -0.035 0.000 0.766 241 S HN 0.674 nan 8.310 nan 0.000 0.528 242 S N 1.926 117.614 115.700 -0.019 0.000 2.345 242 S HA -0.003 4.453 4.470 -0.024 0.000 0.220 242 S C 1.800 176.396 174.600 -0.006 0.000 1.031 242 S CA 1.191 59.384 58.200 -0.012 0.000 0.996 242 S CB -0.490 62.704 63.200 -0.010 0.000 0.882 242 S HN 0.427 nan 8.310 nan 0.000 0.445 243 V N 0.238 120.158 119.914 0.009 0.000 3.307 243 V HA 0.415 4.521 4.120 -0.024 0.000 0.253 243 V C 1.371 177.488 176.094 0.038 0.000 1.149 243 V CA 0.658 62.968 62.300 0.018 0.000 1.112 243 V CB -0.151 31.713 31.823 0.069 0.000 0.777 243 V HN 0.695 nan 8.190 nan 0.000 0.464 244 G N -0.450 108.391 108.800 0.069 0.000 2.237 244 G HA2 0.321 4.267 3.960 -0.024 0.000 0.153 244 G HA3 0.321 4.267 3.960 -0.024 0.000 0.153 244 G C 0.236 175.229 174.900 0.155 0.000 1.039 244 G CA -0.229 44.914 45.100 0.072 0.000 0.719 244 G HN 1.301 nan 8.290 nan 0.000 0.491 245 G N -1.543 107.312 108.800 0.093 0.000 2.351 245 G HA2 0.480 4.426 3.960 -0.024 0.000 0.279 245 G HA3 0.480 4.426 3.960 -0.024 0.000 0.279 245 G C -0.873 173.850 174.900 -0.296 0.000 1.297 245 G CA -0.521 44.547 45.100 -0.053 0.000 0.886 245 G HN 0.754 nan 8.290 nan 0.000 0.493 246 Y N 0.311 120.334 120.300 -0.462 0.000 2.377 246 Y HA 0.443 4.981 4.550 -0.021 0.000 0.330 246 Y C 1.083 176.551 175.900 -0.720 0.000 1.108 246 Y CA 0.468 58.132 58.100 -0.727 0.000 1.308 246 Y CB 1.470 39.086 38.460 -1.406 0.000 1.216 246 Y HN 0.654 nan 8.280 nan 0.000 0.518 247 V N 3.057 122.804 119.914 -0.278 0.000 2.823 247 V HA 0.857 4.963 4.120 -0.024 0.000 0.312 247 V C -1.166 174.964 176.094 0.059 0.000 1.072 247 V CA -1.118 61.139 62.300 -0.072 0.000 0.937 247 V CB 1.890 33.713 31.823 0.001 0.000 1.013 247 V HN 0.609 nan 8.190 nan 0.000 0.430 248 F N 1.631 121.531 119.950 -0.083 0.000 2.645 248 F HA 1.007 5.521 4.527 -0.021 0.000 0.310 248 F C -3.197 172.644 175.800 0.068 0.000 1.102 248 F CA -2.972 55.037 58.000 0.014 0.000 0.952 248 F CB 1.127 40.192 39.000 0.108 0.000 1.326 248 F HN 0.406 nan 8.300 nan 0.000 0.456 249 P HA 0.113 nan 4.420 nan 0.000 0.267 249 P C 0.515 177.681 177.300 -0.223 0.000 1.205 249 P CA -0.098 62.931 63.100 -0.118 0.000 0.765 249 P CB 0.855 32.575 31.700 0.033 0.000 0.828 250 c N 2.175 120.605 118.600 -0.284 0.000 2.385 250 c HA -0.186 4.370 4.570 -0.024 0.000 0.275 250 c C 2.864 176.980 174.090 0.042 0.000 1.207 250 c CA 2.175 58.395 56.329 -0.181 0.000 1.760 250 c CB -1.825 40.622 42.510 -0.105 0.000 2.051 250 c HN 0.712 nan 8.230 nan 0.000 0.467 251 S N 1.569 117.299 115.700 0.050 0.000 2.440 251 S HA 0.032 4.487 4.470 -0.024 0.000 0.238 251 S C 1.065 175.759 174.600 0.156 0.000 1.010 251 S CA 0.834 59.089 58.200 0.092 0.000 0.972 251 S CB -0.668 62.571 63.200 0.065 0.000 0.774 251 S HN 0.737 nan 8.310 nan 0.000 0.501 252 A N 1.629 124.592 122.820 0.237 0.000 2.532 252 A HA 0.393 4.698 4.320 -0.024 0.000 0.248 252 A C 0.552 178.285 177.584 0.247 0.000 1.118 252 A CA 0.666 52.881 52.037 0.296 0.000 0.805 252 A CB -0.273 19.051 19.000 0.540 0.000 1.068 252 A HN 0.627 nan 8.150 nan 0.000 0.518 253 T N 0.857 115.512 114.554 0.169 0.000 3.077 253 T HA 0.478 4.814 4.350 -0.024 0.000 0.359 253 T C -0.260 174.464 174.700 0.042 0.000 1.108 253 T CA -0.377 61.787 62.100 0.107 0.000 1.170 253 T CB -0.121 68.791 68.868 0.073 0.000 1.045 253 T HN 0.484 nan 8.240 nan 0.000 0.505 254 L N 3.405 124.642 121.223 0.024 0.000 2.456 254 L HA 0.327 4.653 4.340 -0.024 0.000 0.272 254 L C -1.735 175.092 176.870 -0.071 0.000 1.189 254 L CA -1.811 52.978 54.840 -0.085 0.000 0.846 254 L CB -0.043 41.961 42.059 -0.092 0.000 1.111 254 L HN 0.273 nan 8.230 nan 0.000 0.475 255 P HA 0.123 nan 4.420 nan 0.000 0.274 255 P C -0.428 176.903 177.300 0.052 0.000 1.237 255 P CA -0.567 62.470 63.100 -0.105 0.000 0.793 255 P CB 0.744 32.303 31.700 -0.236 0.000 0.977 256 S N 0.911 116.642 115.700 0.051 0.000 2.634 256 S HA 0.419 4.875 4.470 -0.024 0.000 0.254 256 S C -0.475 174.271 174.600 0.244 0.000 1.299 256 S CA -0.217 58.040 58.200 0.095 0.000 0.974 256 S CB -0.017 63.184 63.200 0.001 0.000 1.001 256 S HN 0.462 nan 8.310 nan 0.000 0.584 257 F N -0.191 119.773 119.950 0.024 0.000 2.585 257 F HA 0.430 4.944 4.527 -0.022 0.000 0.319 257 F C -0.771 175.065 175.800 0.061 0.000 1.165 257 F CA -0.288 57.737 58.000 0.042 0.000 0.949 257 F CB 1.839 40.761 39.000 -0.131 0.000 1.218 257 F HN 0.606 nan 8.300 nan 0.000 0.453 258 T N 7.139 121.535 114.554 -0.263 0.000 2.771 258 T HA 0.509 4.845 4.350 -0.024 0.000 0.281 258 T C -0.975 173.737 174.700 0.020 0.000 0.982 258 T CA -0.231 61.801 62.100 -0.112 0.000 0.978 258 T CB 0.435 69.246 68.868 -0.095 0.000 0.930 258 T HN 0.388 nan 8.240 nan 0.000 0.447 259 F N 0.506 120.572 119.950 0.193 0.000 2.508 259 F HA 0.851 5.367 4.527 -0.018 0.000 0.325 259 F C 0.313 176.235 175.800 0.204 0.000 1.090 259 F CA -1.552 56.633 58.000 0.308 0.000 0.945 259 F CB 0.812 40.080 39.000 0.446 0.000 1.156 259 F HN 0.574 nan 8.300 nan 0.000 0.463 260 G N 1.343 110.424 108.800 0.469 0.000 2.395 260 G HA2 0.532 4.478 3.960 -0.024 0.000 0.283 260 G HA3 0.532 4.478 3.960 -0.024 0.000 0.283 260 G C -1.562 173.493 174.900 0.259 0.000 1.178 260 G CA -0.806 44.433 45.100 0.232 0.000 0.837 260 G HN 0.718 nan 8.290 nan 0.000 0.518 261 V N 2.766 122.720 119.914 0.066 0.000 2.385 261 V HA 0.620 4.726 4.120 -0.024 0.000 0.277 261 V C 1.034 177.144 176.094 0.026 0.000 1.012 261 V CA 0.480 62.815 62.300 0.058 0.000 0.832 261 V CB 0.132 31.853 31.823 -0.170 0.000 1.028 261 V HN 1.641 nan 8.190 nan 0.000 0.436 262 G N 5.021 113.878 108.800 0.094 0.000 2.591 262 G HA2 -0.318 3.627 3.960 -0.024 0.000 0.298 262 G HA3 -0.318 3.627 3.960 -0.024 0.000 0.298 262 G C 1.000 175.905 174.900 0.008 0.000 1.195 262 G CA 0.633 45.771 45.100 0.063 0.000 0.989 262 G HN 1.301 nan 8.290 nan 0.000 0.551 263 S N 0.807 116.491 115.700 -0.026 0.000 2.575 263 S HA 0.652 5.108 4.470 -0.024 0.000 0.215 263 S C 0.937 175.454 174.600 -0.138 0.000 0.966 263 S CA 1.180 59.334 58.200 -0.077 0.000 0.911 263 S CB 0.280 63.449 63.200 -0.052 0.000 0.780 263 S HN 1.862 nan 8.310 nan 0.000 0.514 264 A N 1.845 124.586 122.820 -0.132 0.000 2.248 264 A HA 0.827 5.133 4.320 -0.024 0.000 0.316 264 A C 0.185 177.622 177.584 -0.246 0.000 1.101 264 A CA -0.927 51.007 52.037 -0.172 0.000 0.875 264 A CB 0.863 19.780 19.000 -0.138 0.000 1.207 264 A HN 0.377 nan 8.150 nan 0.000 0.504 265 R N -0.068 120.266 120.500 -0.275 0.000 2.604 265 R HA 0.479 4.805 4.340 -0.024 0.000 0.281 265 R C -1.722 174.343 176.300 -0.391 0.000 1.020 265 R CA -0.599 55.291 56.100 -0.350 0.000 0.899 265 R CB 1.757 31.846 30.300 -0.353 0.000 1.205 265 R HN 0.566 nan 8.270 nan 0.000 0.450 266 I N 3.221 123.411 120.570 -0.634 0.000 2.406 266 I HA 0.323 4.479 4.170 -0.024 0.000 0.290 266 I C -0.054 175.717 176.117 -0.576 0.000 0.999 266 I CA -0.919 59.956 61.300 -0.708 0.000 1.124 266 I CB 2.053 39.325 38.000 -1.214 0.000 1.289 266 I HN 0.271 nan 8.210 nan 0.000 0.441 267 V N 6.802 126.533 119.914 -0.305 0.000 2.347 267 V HA 0.374 4.480 4.120 -0.024 0.000 0.280 267 V C 0.449 176.451 176.094 -0.153 0.000 1.021 267 V CA -0.669 61.517 62.300 -0.189 0.000 0.847 267 V CB 1.352 33.079 31.823 -0.160 0.000 0.990 267 V HN 0.434 nan 8.190 nan 0.000 0.444 268 I N 6.745 127.298 120.570 -0.028 0.000 2.517 268 I HA 0.195 4.351 4.170 -0.024 0.000 0.285 268 I C -2.123 173.859 176.117 -0.226 0.000 1.106 268 I CA -1.448 59.787 61.300 -0.110 0.000 1.402 268 I CB 0.225 38.286 38.000 0.101 0.000 1.399 268 I HN 0.341 nan 8.210 nan 0.000 0.535 269 P HA -0.025 nan 4.420 nan 0.000 0.269 269 P C 1.100 178.329 177.300 -0.117 0.000 1.217 269 P CA 0.207 63.109 63.100 -0.330 0.000 0.783 269 P CB 0.712 32.084 31.700 -0.546 0.000 0.898 270 G N 1.370 110.158 108.800 -0.020 0.000 2.442 270 G HA2 -0.251 3.695 3.960 -0.024 0.000 0.219 270 G HA3 -0.251 3.695 3.960 -0.024 0.000 0.219 270 G C 0.967 175.922 174.900 0.092 0.000 1.141 270 G CA 0.684 45.812 45.100 0.047 0.000 0.763 270 G HN 0.448 nan 8.290 nan 0.000 0.554 271 D N -0.511 119.953 120.400 0.106 0.000 2.224 271 D HA -0.042 4.584 4.640 -0.024 0.000 0.205 271 D C 1.956 178.351 176.300 0.158 0.000 0.965 271 D CA 0.417 54.522 54.000 0.174 0.000 0.852 271 D CB -0.112 40.802 40.800 0.191 0.000 0.947 271 D HN 0.322 nan 8.370 nan 0.000 0.494 272 Y N 0.838 120.975 120.300 -0.272 0.000 2.224 272 Y HA -0.071 4.469 4.550 -0.016 0.000 0.289 272 Y C 2.192 178.115 175.900 0.039 0.000 1.146 272 Y CA 0.369 58.295 58.100 -0.290 0.000 1.182 272 Y CB -0.503 37.818 38.460 -0.232 0.000 0.983 272 Y HN -0.038 nan 8.280 nan 0.000 0.524 273 I N -0.197 120.503 120.570 0.217 0.000 3.735 273 I HA -0.049 4.106 4.170 -0.024 0.000 0.310 273 I C 0.191 176.471 176.117 0.273 0.000 1.270 273 I CA 0.435 61.831 61.300 0.159 0.000 1.207 273 I CB -0.098 37.869 38.000 -0.054 0.000 1.013 273 I HN -0.038 nan 8.210 nan 0.000 0.452 274 D N 0.078 120.689 120.400 0.352 0.000 2.467 274 D HA 0.034 4.660 4.640 -0.024 0.000 0.220 274 D C 0.886 177.502 176.300 0.526 0.000 1.103 274 D CA -0.353 53.970 54.000 0.539 0.000 0.886 274 D CB 0.464 41.571 40.800 0.511 0.000 1.025 274 D HN 0.009 nan 8.370 nan 0.000 0.514 275 F N 2.870 123.072 119.950 0.420 0.000 2.134 275 F HA 0.150 4.662 4.527 -0.025 0.000 0.299 275 F C 1.547 177.537 175.800 0.316 0.000 1.097 275 F CA 1.682 59.899 58.000 0.362 0.000 1.264 275 F CB 0.042 39.288 39.000 0.410 0.000 1.001 275 F HN 0.558 nan 8.300 nan 0.000 0.479 276 G N -1.110 107.904 108.800 0.356 0.000 2.333 276 G HA2 0.145 4.091 3.960 -0.024 0.000 0.330 276 G HA3 0.145 4.091 3.960 -0.024 0.000 0.330 276 G C -3.119 171.873 174.900 0.154 0.000 1.465 276 G CA -0.996 44.203 45.100 0.165 0.000 0.996 276 G HN -0.084 nan 8.290 nan 0.000 0.655 277 P HA 0.299 nan 4.420 nan 0.000 0.274 277 P C 1.376 178.708 177.300 0.053 0.000 1.231 277 P CA -0.397 62.717 63.100 0.024 0.000 0.790 277 P CB 0.930 32.625 31.700 -0.009 0.000 0.951 278 I N -1.166 119.435 120.570 0.051 0.000 2.439 278 I HA 0.012 4.168 4.170 -0.024 0.000 0.251 278 I C 0.950 177.071 176.117 0.008 0.000 1.139 278 I CA 1.010 62.347 61.300 0.061 0.000 1.438 278 I CB -0.270 37.776 38.000 0.076 0.000 1.085 278 I HN 0.161 nan 8.210 nan 0.000 0.427 279 S N -0.854 114.847 115.700 0.001 0.000 2.840 279 S HA 0.457 4.913 4.470 -0.024 0.000 0.307 279 S C -0.411 174.183 174.600 -0.010 0.000 1.180 279 S CA -0.570 57.625 58.200 -0.009 0.000 0.846 279 S CB 1.872 65.064 63.200 -0.014 0.000 1.233 279 S HN 0.205 nan 8.310 nan 0.000 0.548 280 T N 1.453 115.999 114.554 -0.014 0.000 2.780 280 T HA 0.530 4.866 4.350 -0.024 0.000 0.294 280 T C 0.474 175.165 174.700 -0.016 0.000 0.949 280 T CA 1.020 63.111 62.100 -0.015 0.000 1.074 280 T CB 0.576 69.434 68.868 -0.017 0.000 0.910 280 T HN 1.268 nan 8.240 nan 0.000 0.501 281 G N 3.083 111.873 108.800 -0.017 0.000 2.325 281 G HA2 -0.182 3.764 3.960 -0.024 0.000 0.248 281 G HA3 -0.182 3.764 3.960 -0.024 0.000 0.248 281 G C 0.170 175.059 174.900 -0.017 0.000 1.108 281 G CA -0.218 44.872 45.100 -0.016 0.000 0.881 281 G HN 1.013 nan 8.290 nan 0.000 0.494 282 S N -1.919 113.726 115.700 -0.092 0.000 4.404 282 S HA -0.201 4.255 4.470 -0.024 0.000 0.839 282 S C 0.977 175.468 174.600 -0.180 0.000 1.214 282 S CA 0.786 58.898 58.200 -0.146 0.000 1.131 282 S CB -0.445 62.709 63.200 -0.076 0.000 2.045 282 S HN 1.370 nan 8.310 nan 0.000 0.312 283 c N 4.767 123.123 118.600 -0.406 0.000 2.358 283 c HA 0.697 5.252 4.570 -0.024 0.000 0.354 283 c C 0.385 174.430 174.090 -0.075 0.000 1.183 283 c CA -0.709 55.439 56.329 -0.301 0.000 2.150 283 c CB 0.688 42.800 42.510 -0.662 0.000 2.361 283 c HN 0.775 nan 8.230 nan 0.000 0.535 284 F N 1.526 121.521 119.950 0.075 0.000 2.399 284 F HA 0.527 5.040 4.527 -0.022 0.000 0.342 284 F C 0.824 176.907 175.800 0.472 0.000 1.106 284 F CA 0.063 58.186 58.000 0.204 0.000 1.196 284 F CB 0.551 39.669 39.000 0.196 0.000 1.163 284 F HN 0.665 nan 8.300 nan 0.000 0.547 285 G N 1.987 110.578 108.800 -0.348 0.000 2.507 285 G HA2 0.421 4.367 3.960 -0.024 0.000 0.271 285 G HA3 0.421 4.367 3.960 -0.024 0.000 0.271 285 G C 0.520 175.421 174.900 0.002 0.000 1.189 285 G CA -0.278 44.862 45.100 0.066 0.000 0.859 285 G HN 1.029 nan 8.290 nan 0.000 0.542 286 G N -0.531 108.383 108.800 0.190 0.000 3.192 286 G HA2 0.294 4.240 3.960 -0.024 0.000 0.239 286 G HA3 0.294 4.240 3.960 -0.024 0.000 0.239 286 G C 0.350 175.135 174.900 -0.192 0.000 1.084 286 G CA -0.271 44.836 45.100 0.011 0.000 0.784 286 G HN 0.477 nan 8.290 nan 0.000 0.540 287 I N 1.735 122.209 120.570 -0.161 0.000 2.321 287 I HA 0.360 4.516 4.170 -0.024 0.000 0.291 287 I C -0.572 175.479 176.117 -0.110 0.000 0.998 287 I CA -0.466 60.638 61.300 -0.328 0.000 1.227 287 I CB 1.504 39.082 38.000 -0.703 0.000 1.368 287 I HN 0.053 nan 8.210 nan 0.000 0.466 288 Q N 4.108 123.726 119.800 -0.302 0.000 2.544 288 Q HA 0.446 4.772 4.340 -0.024 0.000 0.291 288 Q C -0.773 175.206 176.000 -0.035 0.000 1.068 288 Q CA -0.736 54.988 55.803 -0.132 0.000 0.785 288 Q CB 2.216 30.878 28.738 -0.128 0.000 1.481 288 Q HN 0.563 nan 8.270 nan 0.000 0.430 295 A N 1.717 124.561 122.820 0.040 0.000 2.067 295 A HA 0.566 4.872 4.320 -0.024 0.000 0.217 295 A C 2.022 179.609 177.584 0.006 0.000 1.156 295 A CA 1.325 53.372 52.037 0.016 0.000 0.683 295 A CB -1.084 17.931 19.000 0.025 0.000 0.808 295 A HN 0.830 nan 8.150 nan 0.000 0.455 296 G N 0.171 108.976 108.800 0.008 0.000 2.430 296 G HA2 -0.016 3.930 3.960 -0.024 0.000 0.216 296 G HA3 -0.016 3.930 3.960 -0.024 0.000 0.216 296 G C 1.466 176.349 174.900 -0.029 0.000 1.146 296 G CA 0.974 46.071 45.100 -0.005 0.000 0.793 296 G HN 0.596 nan 8.290 nan 0.000 0.537 297 I N -0.316 120.219 120.570 -0.058 0.000 2.162 297 I HA 0.263 4.418 4.170 -0.024 0.000 0.238 297 I C 1.972 178.054 176.117 -0.059 0.000 1.076 297 I CA 2.308 63.551 61.300 -0.095 0.000 1.353 297 I CB 0.120 37.999 38.000 -0.201 0.000 1.063 297 I HN 0.327 nan 8.210 nan 0.000 0.408 298 G N 0.870 109.639 108.800 -0.051 0.000 2.205 298 G HA2 -0.096 3.849 3.960 -0.024 0.000 0.180 298 G HA3 -0.096 3.849 3.960 -0.024 0.000 0.180 298 G C 0.112 174.989 174.900 -0.037 0.000 1.004 298 G CA 0.037 45.120 45.100 -0.030 0.000 0.670 298 G HN 0.421 nan 8.290 nan 0.000 0.496 299 I N 0.946 121.474 120.570 -0.069 0.000 2.692 299 I HA 0.257 4.413 4.170 -0.024 0.000 0.293 299 I C -0.789 175.256 176.117 -0.119 0.000 1.200 299 I CA -0.776 60.472 61.300 -0.087 0.000 1.036 299 I CB 1.892 39.825 38.000 -0.113 0.000 1.258 299 I HN 0.145 nan 8.210 nan 0.000 0.421 300 N N 6.839 125.459 118.700 -0.134 0.000 2.513 300 N HA 0.410 5.135 4.740 -0.024 0.000 0.268 300 N C -1.021 174.348 175.510 -0.235 0.000 1.180 300 N CA 0.054 52.972 53.050 -0.219 0.000 0.948 300 N CB 0.904 39.210 38.487 -0.302 0.000 1.083 300 N HN 0.315 nan 8.380 nan 0.000 0.455 301 I N 2.646 123.066 120.570 -0.250 0.000 2.468 301 I HA 0.194 4.350 4.170 -0.024 0.000 0.284 301 I C -0.940 175.066 176.117 -0.184 0.000 1.038 301 I CA -0.577 60.656 61.300 -0.112 0.000 1.083 301 I CB 1.091 39.101 38.000 0.018 0.000 1.223 301 I HN 0.392 nan 8.210 nan 0.000 0.443 302 F N 4.883 124.890 119.950 0.095 0.000 2.567 302 F HA 0.333 4.844 4.527 -0.026 0.000 0.352 302 F C 1.433 177.318 175.800 0.142 0.000 1.229 302 F CA -0.201 57.846 58.000 0.078 0.000 1.228 302 F CB 0.209 39.313 39.000 0.174 0.000 1.568 302 F HN 0.495 nan 8.300 nan 0.000 0.634 303 G N 0.928 109.858 108.800 0.217 0.000 2.525 303 G HA2 -0.046 3.900 3.960 -0.024 0.000 0.276 303 G HA3 -0.046 3.900 3.960 -0.024 0.000 0.276 303 G C 0.754 175.796 174.900 0.237 0.000 1.388 303 G CA -0.371 44.866 45.100 0.229 0.000 1.050 303 G HN 0.373 nan 8.290 nan 0.000 0.520 304 D N -1.171 119.380 120.400 0.251 0.000 2.221 304 D HA -0.158 4.467 4.640 -0.024 0.000 0.204 304 D C 2.561 179.036 176.300 0.291 0.000 0.982 304 D CA 1.253 55.431 54.000 0.296 0.000 0.857 304 D CB -0.142 40.904 40.800 0.410 0.000 0.934 304 D HN 0.148 nan 8.370 nan 0.000 0.475 305 V N -0.437 119.629 119.914 0.253 0.000 2.809 305 V HA 0.008 4.114 4.120 -0.024 0.000 0.256 305 V C 1.777 178.038 176.094 0.279 0.000 1.080 305 V CA 1.856 64.319 62.300 0.271 0.000 1.102 305 V CB 0.008 31.952 31.823 0.202 0.000 0.705 305 V HN 0.130 nan 8.190 nan 0.000 0.475 306 A N 0.077 123.040 122.820 0.238 0.000 1.956 306 A HA 0.258 4.563 4.320 -0.024 0.000 0.212 306 A C 2.016 179.812 177.584 0.353 0.000 1.188 306 A CA 1.055 53.267 52.037 0.291 0.000 0.675 306 A CB -0.407 18.701 19.000 0.180 0.000 0.845 306 A HN 0.553 nan 8.150 nan 0.000 0.455 307 L N 0.524 121.917 121.223 0.284 0.000 2.191 307 L HA -0.162 4.164 4.340 -0.024 0.000 0.212 307 L C 2.481 179.449 176.870 0.163 0.000 1.103 307 L CA 1.727 56.694 54.840 0.212 0.000 0.769 307 L CB -0.429 41.717 42.059 0.144 0.000 0.908 307 L HN 0.523 nan 8.230 nan 0.000 0.438 308 K N 0.825 121.354 120.400 0.215 0.000 2.361 308 K HA 0.085 4.391 4.320 -0.024 0.000 0.196 308 K C 1.806 178.614 176.600 0.346 0.000 1.039 308 K CA 0.919 57.321 56.287 0.192 0.000 1.001 308 K CB 0.004 32.600 32.500 0.159 0.000 0.795 308 K HN 0.148 nan 8.250 nan 0.000 0.495 309 A N 1.348 124.417 122.820 0.414 0.000 2.216 309 A HA 0.230 4.535 4.320 -0.024 0.000 0.214 309 A C 1.059 178.747 177.584 0.174 0.000 1.160 309 A CA 0.914 53.105 52.037 0.258 0.000 0.725 309 A CB -0.276 18.786 19.000 0.102 0.000 0.784 309 A HN 0.551 nan 8.150 nan 0.000 0.472 310 A N -1.777 121.152 122.820 0.182 0.000 2.485 310 A HA 0.674 4.979 4.320 -0.024 0.000 0.292 310 A C -1.069 176.564 177.584 0.081 0.000 1.147 310 A CA -0.591 51.532 52.037 0.143 0.000 0.750 310 A CB 0.662 19.807 19.000 0.241 0.000 1.331 310 A HN 0.504 nan 8.150 nan 0.000 0.419 311 F N 1.749 121.628 119.950 -0.119 0.000 2.361 311 F HA 0.573 5.085 4.527 -0.025 0.000 0.364 311 F C -0.586 174.943 175.800 -0.452 0.000 1.120 311 F CA -0.386 57.473 58.000 -0.236 0.000 1.102 311 F CB 1.104 40.001 39.000 -0.172 0.000 1.183 311 F HN 0.295 nan 8.300 nan 0.000 0.476 312 V N 6.679 126.019 119.914 -0.957 0.000 2.483 312 V HA 0.474 4.580 4.120 -0.024 0.000 0.295 312 V C -0.546 174.781 176.094 -1.279 0.000 1.035 312 V CA -0.898 60.674 62.300 -1.214 0.000 0.896 312 V CB 1.569 32.651 31.823 -1.235 0.000 0.986 312 V HN 0.485 nan 8.190 nan 0.000 0.447 313 V N 4.876 124.063 119.914 -1.212 0.000 2.384 313 V HA 0.450 4.556 4.120 -0.024 0.000 0.287 313 V C -0.691 174.767 176.094 -1.061 0.000 1.020 313 V CA -0.413 61.347 62.300 -0.900 0.000 0.850 313 V CB 1.267 32.808 31.823 -0.471 0.000 0.987 313 V HN 0.675 nan 8.190 nan 0.000 0.436 314 F N 3.816 123.125 119.950 -1.069 0.000 2.375 314 F HA 0.389 4.902 4.527 -0.023 0.000 0.362 314 F C 0.654 176.126 175.800 -0.547 0.000 1.129 314 F CA -0.424 56.835 58.000 -1.234 0.000 1.154 314 F CB 0.541 38.216 39.000 -2.208 0.000 1.205 314 F HN 0.445 nan 8.300 nan 0.000 0.513 315 N N 2.302 120.958 118.700 -0.073 0.000 2.439 315 N HA 0.303 5.028 4.740 -0.024 0.000 0.249 315 N C 0.406 176.230 175.510 0.523 0.000 1.003 315 N CA -0.305 52.874 53.050 0.216 0.000 0.942 315 N CB 1.464 40.017 38.487 0.109 0.000 1.115 315 N HN 0.678 nan 8.380 nan 0.000 0.505 316 G N 1.896 111.077 108.800 0.635 0.000 3.936 316 G HA2 0.454 4.400 3.960 -0.024 0.000 0.296 316 G HA3 0.454 4.400 3.960 -0.024 0.000 0.296 316 G C 0.535 175.618 174.900 0.305 0.000 1.121 316 G CA 0.006 45.499 45.100 0.655 0.000 0.899 316 G HN 0.777 nan 8.290 nan 0.000 0.542 317 A N -0.030 122.926 122.820 0.226 0.000 2.297 317 A HA 0.386 4.692 4.320 -0.024 0.000 0.279 317 A C 1.528 179.173 177.584 0.102 0.000 1.219 317 A CA 0.474 52.582 52.037 0.119 0.000 0.827 317 A CB -0.159 18.887 19.000 0.078 0.000 1.129 317 A HN 0.203 nan 8.150 nan 0.000 0.511 318 T N 1.965 116.551 114.554 0.053 0.000 3.920 318 T HA 0.322 4.657 4.350 -0.024 0.000 0.254 318 T C -2.172 172.541 174.700 0.022 0.000 1.059 318 T CA 0.446 62.562 62.100 0.027 0.000 0.960 318 T CB -1.382 67.491 68.868 0.009 0.000 1.120 318 T HN 0.582 nan 8.240 nan 0.000 0.629 319 P HA 0.457 nan 4.420 nan 0.000 0.380 319 P C -1.200 176.300 177.300 0.333 0.000 1.428 319 P CA -0.606 62.681 63.100 0.311 0.000 1.441 319 P CB 2.113 34.043 31.700 0.383 0.000 2.785 320 T N -1.144 113.632 114.554 0.371 0.000 2.865 320 T HA 0.758 5.093 4.350 -0.024 0.000 0.294 320 T C -1.230 173.618 174.700 0.247 0.000 1.119 320 T CA -0.862 61.414 62.100 0.294 0.000 1.007 320 T CB 1.325 70.299 68.868 0.177 0.000 1.225 320 T HN 0.250 nan 8.240 nan 0.000 0.515 321 L N 1.338 122.638 121.223 0.128 0.000 2.325 321 L HA 0.754 5.080 4.340 -0.024 0.000 0.281 321 L C 0.295 177.025 176.870 -0.232 0.000 1.004 321 L CA -0.184 54.516 54.840 -0.233 0.000 0.823 321 L CB 1.114 42.989 42.059 -0.308 0.000 1.236 321 L HN 1.113 nan 8.230 nan 0.000 0.415 322 G N 3.571 112.055 108.800 -0.526 0.000 2.348 322 G HA2 0.559 4.505 3.960 -0.024 0.000 0.312 322 G HA3 0.559 4.505 3.960 -0.024 0.000 0.312 322 G C -1.417 172.965 174.900 -0.863 0.000 1.126 322 G CA -0.168 44.419 45.100 -0.855 0.000 0.865 322 G HN 0.360 nan 8.290 nan 0.000 0.474 323 F N 0.829 120.400 119.950 -0.631 0.000 2.547 323 F HA 0.664 5.176 4.527 -0.024 0.000 0.316 323 F C 0.332 175.917 175.800 -0.358 0.000 1.121 323 F CA -0.469 57.255 58.000 -0.459 0.000 0.911 323 F CB 2.693 41.472 39.000 -0.369 0.000 1.179 323 F HN 0.708 nan 8.300 nan 0.000 0.443 324 A N 1.858 124.604 122.820 -0.123 0.000 2.413 324 A HA 0.801 5.107 4.320 -0.024 0.000 0.307 324 A C -0.752 176.852 177.584 0.034 0.000 1.087 324 A CA -0.710 51.277 52.037 -0.084 0.000 0.750 324 A CB 1.145 19.998 19.000 -0.245 0.000 1.296 324 A HN 0.611 nan 8.150 nan 0.000 0.423 325 S N 0.770 116.485 115.700 0.024 0.000 2.593 325 S HA 0.495 4.950 4.470 -0.024 0.000 0.269 325 S C 0.128 174.774 174.600 0.077 0.000 1.334 325 S CA -0.359 57.858 58.200 0.028 0.000 1.015 325 S CB 0.519 63.705 63.200 -0.025 0.000 0.912 325 S HN 0.752 nan 8.310 nan 0.000 0.541 326 K N 0.000 120.438 120.400 0.064 0.000 2.780 326 K HA 0.000 4.306 4.320 -0.024 0.000 0.191 326 K CA 0.000 56.327 56.287 0.067 0.000 0.838 326 K CB 0.000 32.571 32.500 0.118 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543