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 2b31_1_A DATA FIRST_RESID 1 DATA SEQUENCE YKLIcYYTSW SQYREGDGSC FPDAIDPFLc THVIYSFANI SNNEIDTWEW DATA SEQUENCE NDVTLYDTLN TLKNRNPKLK TLLSVGGWNF GPERFSKIAS KTQSRRTFIK DATA SEQUENCE SVPPFLRTHG FDGLDLAWLY PGRRDKRHLT ALVKEMKAEF AREAQAGTER DATA SEQUENCE LLLSAAVSAG KIAIDRGYDI AQISRHLDFI SLLTYDFHGA WRQTVGHHSP DATA SEQUENCE LFRGNSDASS XRFSNADYAV SYMLRLGAPA NKLVMGIPTF GRSFTLASSK DATA SEQUENCE TDVGAPISGP GIPGRFTKEK GILAYYEIcD FLHGATTHRF RDQQVPYATK DATA SEQUENCE GNQWVAYDDQ ESVKNKARYL KNRQLAGAMV WALDLDDFRG TFcGQNLTFP DATA SEQUENCE LTSAVKDVLA RV 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.897 175.900 -0.005 0.000 1.272 1 Y CA 0.000 58.097 58.100 -0.006 0.000 1.940 1 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 2 K N 2.837 123.331 120.400 0.157 0.000 2.138 2 K HA 0.706 5.031 4.320 0.008 0.000 0.263 2 K C -1.170 175.448 176.600 0.030 0.000 0.965 2 K CA -0.805 55.517 56.287 0.058 0.000 0.868 2 K CB 1.827 34.267 32.500 -0.100 0.000 1.083 2 K HN 0.550 nan 8.250 nan 0.000 0.443 3 L N 5.096 126.341 121.223 0.037 0.000 2.417 3 L HA 0.420 4.765 4.340 0.008 0.000 0.259 3 L C -1.244 175.628 176.870 0.003 0.000 1.023 3 L CA -0.566 54.283 54.840 0.015 0.000 0.901 3 L CB 0.589 42.659 42.059 0.019 0.000 1.227 3 L HN 0.631 nan 8.230 nan 0.000 0.454 4 I N 3.115 123.659 120.570 -0.045 0.000 2.352 4 I HA 0.184 4.359 4.170 0.008 0.000 0.290 4 I C -0.343 175.766 176.117 -0.014 0.000 1.036 4 I CA -0.182 61.079 61.300 -0.064 0.000 1.336 4 I CB 0.897 38.803 38.000 -0.155 0.000 1.407 4 I HN 0.521 nan 8.210 nan 0.000 0.497 5 c N 6.371 124.941 118.600 -0.049 0.000 2.322 5 c HA 0.402 4.976 4.570 0.008 0.000 0.324 5 c C -0.105 173.934 174.090 -0.084 0.000 1.249 5 c CA -0.962 55.346 56.329 -0.035 0.000 1.453 5 c CB -0.141 42.324 42.510 -0.074 0.000 2.145 5 c HN 0.513 nan 8.230 nan 0.000 0.466 6 Y N 1.671 121.934 120.300 -0.061 0.000 2.359 6 Y HA 0.369 4.924 4.550 0.008 0.000 0.330 6 Y C 0.084 175.757 175.900 -0.378 0.000 1.143 6 Y CA 0.354 58.332 58.100 -0.203 0.000 1.318 6 Y CB 0.471 38.775 38.460 -0.260 0.000 1.234 6 Y HN 0.718 nan 8.280 nan 0.000 0.522 7 Y N 2.944 123.024 120.300 -0.367 0.000 2.391 7 Y HA 0.452 5.007 4.550 0.008 0.000 0.341 7 Y C -0.521 174.920 175.900 -0.765 0.000 0.965 7 Y CA -1.105 56.691 58.100 -0.506 0.000 1.067 7 Y CB 1.341 39.594 38.460 -0.344 0.000 1.199 7 Y HN 0.629 nan 8.280 nan 0.000 0.450 8 T N 1.473 114.947 114.554 -1.799 0.000 2.829 8 T HA 0.228 4.583 4.350 0.008 0.000 0.282 8 T C 0.938 174.548 174.700 -1.817 0.000 0.990 8 T CA -0.202 60.781 62.100 -1.862 0.000 1.028 8 T CB 1.685 69.193 68.868 -2.267 0.000 0.951 8 T HN 0.745 nan 8.240 nan 0.000 0.460 9 S N 1.506 116.439 115.700 -1.277 0.000 2.365 9 S HA -0.140 4.335 4.470 0.008 0.000 0.225 9 S C 1.329 175.666 174.600 -0.439 0.000 1.039 9 S CA 2.005 59.836 58.200 -0.614 0.000 1.033 9 S CB -0.563 62.533 63.200 -0.174 0.000 0.887 9 S HN 0.964 nan 8.310 nan 0.000 0.447 10 W N 1.828 122.967 121.300 -0.268 0.000 3.292 10 W HA 0.340 5.005 4.660 0.008 0.000 0.263 10 W C 1.507 177.924 176.519 -0.170 0.000 1.318 10 W CA 0.391 57.688 57.345 -0.081 0.000 1.663 10 W CB -0.924 28.598 29.460 0.105 0.000 1.114 10 W HN 0.292 nan 8.180 nan 0.000 0.706 11 S N 0.418 115.687 115.700 -0.717 0.000 2.603 11 S HA -0.167 4.308 4.470 0.008 0.000 0.220 11 S C 1.686 176.028 174.600 -0.430 0.000 0.967 11 S CA 0.716 58.600 58.200 -0.526 0.000 0.920 11 S CB -0.600 62.162 63.200 -0.731 0.000 0.773 11 S HN 0.696 nan 8.310 nan 0.000 0.529 12 Q N -0.014 119.417 119.800 -0.616 0.000 2.187 12 Q HA -0.020 4.325 4.340 0.008 0.000 0.199 12 Q C 0.940 176.718 176.000 -0.369 0.000 0.957 12 Q CA 0.921 56.219 55.803 -0.842 0.000 0.857 12 Q CB -0.800 27.160 28.738 -1.297 0.000 0.929 12 Q HN 0.640 nan 8.270 nan 0.000 0.453 13 Y N 1.319 121.619 120.300 -0.000 0.000 2.529 13 Y HA 0.196 4.750 4.550 0.008 0.000 0.290 13 Y C 0.434 176.423 175.900 0.147 0.000 1.177 13 Y CA -0.254 57.920 58.100 0.124 0.000 1.305 13 Y CB 0.003 38.564 38.460 0.168 0.000 1.047 13 Y HN -0.018 nan 8.280 nan 0.000 0.522 14 R N 1.936 122.582 120.500 0.244 0.000 2.594 14 R HA 0.125 4.470 4.340 0.008 0.000 0.272 14 R C 0.439 176.906 176.300 0.278 0.000 1.074 14 R CA -0.355 55.904 56.100 0.265 0.000 1.105 14 R CB 0.432 30.880 30.300 0.246 0.000 1.008 14 R HN 0.364 nan 8.270 nan 0.000 0.472 15 E N 1.189 121.575 120.200 0.310 0.000 2.349 15 E HA 0.381 4.736 4.350 0.008 0.000 0.265 15 E C 0.547 177.376 176.600 0.381 0.000 1.064 15 E CA -0.384 56.194 56.400 0.298 0.000 0.886 15 E CB 0.754 30.593 29.700 0.232 0.000 1.036 15 E HN 0.681 nan 8.360 nan 0.000 0.413 16 G N 2.735 111.711 108.800 0.294 0.000 2.566 16 G HA2 -0.373 3.591 3.960 0.008 0.000 0.280 16 G HA3 -0.373 3.591 3.960 0.008 0.000 0.280 16 G C 0.361 175.386 174.900 0.208 0.000 1.225 16 G CA 0.331 45.604 45.100 0.288 0.000 0.966 16 G HN 0.769 nan 8.290 nan 0.000 0.560 17 D N 1.262 121.734 120.400 0.120 0.000 2.264 17 D HA -0.044 4.601 4.640 0.008 0.000 0.208 17 D C 2.466 178.657 176.300 -0.182 0.000 0.966 17 D CA 1.612 55.572 54.000 -0.067 0.000 0.864 17 D CB -0.781 39.952 40.800 -0.112 0.000 0.933 17 D HN 0.685 nan 8.370 nan 0.000 0.499 18 G N 0.780 109.425 108.800 -0.258 0.000 2.450 18 G HA2 -0.213 3.751 3.960 0.008 0.000 0.220 18 G HA3 -0.213 3.751 3.960 0.008 0.000 0.220 18 G C 0.953 175.960 174.900 0.178 0.000 1.130 18 G CA 0.420 45.451 45.100 -0.115 0.000 0.760 18 G HN 0.276 nan 8.290 nan 0.000 0.557 19 S N -0.999 114.819 115.700 0.198 0.000 2.552 19 S HA 0.255 4.729 4.470 0.008 0.000 0.289 19 S C -0.292 174.397 174.600 0.148 0.000 1.304 19 S CA -0.231 58.067 58.200 0.164 0.000 1.063 19 S CB 0.271 63.621 63.200 0.251 0.000 0.848 19 S HN 0.407 nan 8.310 nan 0.000 0.499 20 C N 6.415 125.627 119.300 -0.147 0.000 2.551 20 C HA 0.755 5.219 4.460 0.008 0.000 0.332 20 C C -1.454 173.352 174.990 -0.307 0.000 1.139 20 C CA -0.799 58.033 59.018 -0.310 0.000 1.328 20 C CB -0.301 26.916 27.740 -0.872 0.000 1.903 20 C HN 0.855 nan 8.230 nan 0.000 0.459 21 F N 5.090 124.993 119.950 -0.079 0.000 2.561 21 F HA 0.500 5.031 4.527 0.008 0.000 0.321 21 F C -1.443 174.259 175.800 -0.162 0.000 1.065 21 F CA -2.001 55.965 58.000 -0.058 0.000 0.934 21 F CB 1.232 40.198 39.000 -0.055 0.000 1.215 21 F HN 0.336 nan 8.300 nan 0.000 0.471 22 P HA -0.222 nan 4.420 nan 0.000 0.218 22 P C 1.037 178.253 177.300 -0.140 0.000 1.150 22 P CA 1.593 64.471 63.100 -0.370 0.000 0.841 22 P CB 0.235 31.776 31.700 -0.265 0.000 0.784 23 D N -0.702 119.689 120.400 -0.014 0.000 2.157 23 D HA -0.204 4.441 4.640 0.008 0.000 0.191 23 D C 1.733 178.063 176.300 0.049 0.000 1.004 23 D CA 1.777 55.786 54.000 0.016 0.000 0.854 23 D CB -0.779 40.045 40.800 0.041 0.000 0.936 23 D HN 0.082 nan 8.370 nan 0.000 0.446 24 A N -0.465 122.412 122.820 0.096 0.000 2.239 24 A HA 0.093 4.418 4.320 0.008 0.000 0.209 24 A C 0.904 178.658 177.584 0.282 0.000 1.171 24 A CA -0.005 52.139 52.037 0.179 0.000 0.768 24 A CB -0.425 18.728 19.000 0.255 0.000 0.790 24 A HN 0.238 nan 8.150 nan 0.000 0.478 25 I N 0.695 121.367 120.570 0.170 0.000 2.395 25 I HA 0.095 4.270 4.170 0.008 0.000 0.289 25 I C -0.206 175.963 176.117 0.086 0.000 1.023 25 I CA -0.620 60.771 61.300 0.151 0.000 1.350 25 I CB 1.097 39.057 38.000 -0.067 0.000 1.409 25 I HN 0.082 nan 8.210 nan 0.000 0.507 26 D N 9.563 130.015 120.400 0.087 0.000 2.338 26 D HA 0.099 4.744 4.640 0.008 0.000 0.255 26 D C -1.340 174.918 176.300 -0.070 0.000 1.237 26 D CA -2.085 51.951 54.000 0.060 0.000 0.883 26 D CB 1.102 41.972 40.800 0.116 0.000 1.087 26 D HN 0.245 nan 8.370 nan 0.000 0.485 27 P HA -0.135 nan 4.420 nan 0.000 0.220 27 P C 0.979 178.042 177.300 -0.396 0.000 1.148 27 P CA 0.796 63.716 63.100 -0.300 0.000 0.803 27 P CB 0.012 31.464 31.700 -0.414 0.000 0.782 28 F N -1.101 118.822 119.950 -0.045 0.000 2.797 28 F HA 0.054 4.585 4.527 0.008 0.000 0.302 28 F C 2.166 177.937 175.800 -0.049 0.000 1.130 28 F CA -0.007 57.968 58.000 -0.041 0.000 1.387 28 F CB -0.790 38.197 39.000 -0.022 0.000 1.107 28 F HN -0.162 nan 8.300 nan 0.000 0.577 29 L N -0.133 121.107 121.223 0.028 0.000 1.938 29 L HA -0.035 4.309 4.340 0.008 0.000 0.212 29 L C 1.050 177.890 176.870 -0.049 0.000 1.085 29 L CA 1.236 56.059 54.840 -0.028 0.000 0.760 29 L CB -0.681 41.288 42.059 -0.149 0.000 0.888 29 L HN 0.015 nan 8.230 nan 0.000 0.433 30 c N -0.476 118.063 118.600 -0.101 0.000 2.500 30 c HA 0.405 4.980 4.570 0.008 0.000 0.367 30 c C 2.210 176.260 174.090 -0.066 0.000 1.283 30 c CA 0.072 56.358 56.329 -0.071 0.000 2.456 30 c CB 0.680 43.137 42.510 -0.090 0.000 2.457 30 c HN 0.719 nan 8.230 nan 0.000 0.632 31 T N -1.584 112.954 114.554 -0.027 0.000 2.939 31 T HA 0.019 4.374 4.350 0.008 0.000 0.254 31 T C 0.176 174.729 174.700 -0.245 0.000 1.041 31 T CA 1.027 63.069 62.100 -0.096 0.000 1.142 31 T CB -0.265 68.609 68.868 0.011 0.000 0.874 31 T HN 0.801 nan 8.240 nan 0.000 0.452 32 H N -0.240 118.778 119.070 -0.088 0.000 2.667 32 H HA 0.709 5.270 4.556 0.008 0.000 0.353 32 H C -1.382 173.896 175.328 -0.082 0.000 1.072 32 H CA -0.804 55.203 56.048 -0.069 0.000 1.214 32 H CB 2.065 31.786 29.762 -0.068 0.000 1.600 32 H HN 0.032 nan 8.280 nan 0.000 0.527 33 V N 4.858 124.801 119.914 0.047 0.000 2.378 33 V HA 0.301 4.426 4.120 0.008 0.000 0.288 33 V C -0.064 176.054 176.094 0.040 0.000 1.016 33 V CA -0.533 61.764 62.300 -0.005 0.000 0.840 33 V CB 1.129 32.928 31.823 -0.040 0.000 0.994 33 V HN 0.667 nan 8.190 nan 0.000 0.431 34 I N 5.434 125.964 120.570 -0.067 0.000 2.306 34 I HA 0.304 4.479 4.170 0.008 0.000 0.288 34 I C -0.395 175.748 176.117 0.044 0.000 1.036 34 I CA -0.619 60.641 61.300 -0.066 0.000 1.221 34 I CB 0.778 38.530 38.000 -0.412 0.000 1.385 34 I HN 0.586 nan 8.210 nan 0.000 0.472 35 Y N 5.830 126.172 120.300 0.071 0.000 2.511 35 Y HA 0.081 4.636 4.550 0.008 0.000 0.332 35 Y C 0.535 176.427 175.900 -0.013 0.000 1.177 35 Y CA 0.524 58.692 58.100 0.112 0.000 1.422 35 Y CB 0.843 39.450 38.460 0.246 0.000 1.271 35 Y HN 0.471 nan 8.280 nan 0.000 0.550 36 S N 6.846 122.153 115.700 -0.656 0.000 2.422 36 S HA 0.491 4.966 4.470 0.008 0.000 0.308 36 S C -1.743 172.496 174.600 -0.600 0.000 1.097 36 S CA -0.433 57.303 58.200 -0.772 0.000 1.099 36 S CB -0.419 62.147 63.200 -1.056 0.000 0.976 36 S HN 0.571 nan 8.310 nan 0.000 0.471 37 F N 0.312 120.339 119.950 0.128 0.000 2.145 37 F HA -0.157 4.374 4.527 0.008 0.000 0.458 37 F C 0.548 176.496 175.800 0.247 0.000 1.218 37 F CA -0.140 57.918 58.000 0.096 0.000 1.489 37 F CB -1.940 36.976 39.000 -0.140 0.000 2.341 37 F HN 0.604 nan 8.300 nan 0.000 0.736 38 A N 1.485 124.618 122.820 0.521 0.000 2.240 38 A HA 0.806 5.131 4.320 0.008 0.000 0.292 38 A C 0.351 178.277 177.584 0.569 0.000 1.121 38 A CA 0.266 52.601 52.037 0.496 0.000 0.851 38 A CB 0.927 20.101 19.000 0.290 0.000 1.167 38 A HN 0.782 nan 8.150 nan 0.000 0.503 39 N N -2.081 116.897 118.700 0.464 0.000 3.038 39 N HA 0.688 5.433 4.740 0.008 0.000 0.307 39 N C -1.487 174.147 175.510 0.207 0.000 1.441 39 N CA -0.531 52.791 53.050 0.454 0.000 0.772 39 N CB 1.116 39.824 38.487 0.368 0.000 1.651 39 N HN 0.485 nan 8.380 nan 0.000 0.593 40 I N 0.431 121.107 120.570 0.177 0.000 2.582 40 I HA 0.448 4.623 4.170 0.008 0.000 0.292 40 I C -0.996 175.105 176.117 -0.027 0.000 1.066 40 I CA -0.610 60.714 61.300 0.040 0.000 1.053 40 I CB 2.041 39.987 38.000 -0.090 0.000 1.241 40 I HN 0.631 nan 8.210 nan 0.000 0.421 41 S N 2.817 118.501 115.700 -0.026 0.000 2.592 41 S HA 0.448 4.922 4.470 0.008 0.000 0.275 41 S C -0.400 174.185 174.600 -0.025 0.000 1.169 41 S CA -0.819 57.351 58.200 -0.050 0.000 0.958 41 S CB 1.307 64.478 63.200 -0.049 0.000 1.095 41 S HN 0.819 nan 8.310 nan 0.000 0.471 42 N N 2.118 120.794 118.700 -0.040 0.000 2.741 42 N HA -0.177 4.568 4.740 0.008 0.000 0.250 42 N C -0.218 175.290 175.510 -0.003 0.000 1.115 42 N CA 0.736 53.774 53.050 -0.022 0.000 0.724 42 N CB -1.138 37.346 38.487 -0.005 0.000 1.090 42 N HN 0.828 nan 8.380 nan 0.000 0.558 43 N N -1.569 117.122 118.700 -0.015 0.000 2.850 43 N HA -0.172 4.573 4.740 0.008 0.000 0.249 43 N C -1.081 174.514 175.510 0.142 0.000 1.060 43 N CA 1.737 54.798 53.050 0.018 0.000 0.825 43 N CB -0.894 37.602 38.487 0.015 0.000 1.132 43 N HN 0.711 nan 8.380 nan 0.000 0.564 44 E N 0.072 120.347 120.200 0.125 0.000 2.277 44 E HA 0.455 4.810 4.350 0.008 0.000 0.266 44 E C 0.235 176.915 176.600 0.133 0.000 0.901 44 E CA -0.942 55.550 56.400 0.154 0.000 0.782 44 E CB 2.296 32.038 29.700 0.069 0.000 1.228 44 E HN 0.214 nan 8.360 nan 0.000 0.424 45 I N 0.939 121.543 120.570 0.056 0.000 2.836 45 I HA 0.108 4.283 4.170 0.008 0.000 0.285 45 I C -0.570 175.336 176.117 -0.352 0.000 1.174 45 I CA 0.710 61.958 61.300 -0.088 0.000 1.405 45 I CB 0.639 38.507 38.000 -0.220 0.000 1.385 45 I HN 0.590 nan 8.210 nan 0.000 0.594 46 D N 2.760 122.976 120.400 -0.306 0.000 2.692 46 D HA 0.311 4.956 4.640 0.008 0.000 0.290 46 D C -0.955 175.392 176.300 0.078 0.000 1.281 46 D CA -0.111 53.789 54.000 -0.166 0.000 0.804 46 D CB 1.640 42.446 40.800 0.010 0.000 1.331 46 D HN 0.685 nan 8.370 nan 0.000 0.432 47 T N -1.599 113.120 114.554 0.274 0.000 2.726 47 T HA 0.159 4.514 4.350 0.008 0.000 0.294 47 T C 0.230 175.153 174.700 0.372 0.000 1.013 47 T CA -0.270 62.050 62.100 0.366 0.000 0.996 47 T CB 1.040 70.064 68.868 0.260 0.000 1.016 47 T HN 0.534 nan 8.240 nan 0.000 0.529 48 W N -0.264 121.169 121.300 0.222 0.000 4.271 48 W HA 0.248 4.912 4.660 0.008 0.000 0.208 48 W C -0.090 176.569 176.519 0.234 0.000 0.940 48 W CA 0.068 57.555 57.345 0.236 0.000 2.040 48 W CB 0.240 29.886 29.460 0.310 0.000 0.875 48 W HN 0.576 nan 8.180 nan 0.000 0.877 49 E N 1.729 122.289 120.200 0.600 0.000 2.318 49 E HA 0.025 4.380 4.350 0.008 0.000 0.265 49 E C 1.413 178.201 176.600 0.314 0.000 1.069 49 E CA -0.132 56.561 56.400 0.490 0.000 0.893 49 E CB 0.171 30.099 29.700 0.381 0.000 1.076 49 E HN 0.273 nan 8.360 nan 0.000 0.414 50 W N 3.301 124.733 121.300 0.221 0.000 2.338 50 W HA -0.172 4.493 4.660 0.008 0.000 0.304 50 W C 0.631 177.214 176.519 0.106 0.000 1.212 50 W CA 1.192 58.623 57.345 0.143 0.000 1.264 50 W CB -0.760 28.782 29.460 0.137 0.000 1.142 50 W HN 0.381 nan 8.180 nan 0.000 0.512 51 N N 1.041 119.325 118.700 -0.694 0.000 2.378 51 N HA -0.049 4.696 4.740 0.008 0.000 0.243 51 N C 0.443 175.712 175.510 -0.401 0.000 1.137 51 N CA 0.213 52.833 53.050 -0.717 0.000 0.862 51 N CB -0.566 37.172 38.487 -1.248 0.000 1.116 51 N HN -0.019 nan 8.380 nan 0.000 0.499 52 D N 0.681 120.889 120.400 -0.321 0.000 2.097 52 D HA -0.131 4.514 4.640 0.008 0.000 0.195 52 D C 2.172 177.917 176.300 -0.924 0.000 0.989 52 D CA 1.376 55.049 54.000 -0.545 0.000 0.827 52 D CB 0.064 40.530 40.800 -0.557 0.000 0.966 52 D HN 0.288 nan 8.370 nan 0.000 0.456 53 V N -0.883 118.617 119.914 -0.689 0.000 2.392 53 V HA -0.227 3.898 4.120 0.008 0.000 0.249 53 V C 2.216 178.174 176.094 -0.227 0.000 1.059 53 V CA 2.006 64.023 62.300 -0.471 0.000 1.051 53 V CB -1.373 30.352 31.823 -0.163 0.000 0.658 53 V HN 0.025 nan 8.190 nan 0.000 0.455 54 T N 1.293 115.720 114.554 -0.211 0.000 2.701 54 T HA 0.006 4.361 4.350 0.008 0.000 0.263 54 T C 1.895 176.538 174.700 -0.095 0.000 1.040 54 T CA 2.145 64.169 62.100 -0.127 0.000 1.147 54 T CB -0.411 68.373 68.868 -0.141 0.000 0.865 54 T HN 0.449 nan 8.240 nan 0.000 0.426 55 L N -0.208 120.949 121.223 -0.109 0.000 2.131 55 L HA -0.096 4.249 4.340 0.008 0.000 0.210 55 L C 2.525 179.400 176.870 0.009 0.000 1.092 55 L CA 1.160 55.996 54.840 -0.007 0.000 0.759 55 L CB -0.724 41.387 42.059 0.087 0.000 0.903 55 L HN 0.256 nan 8.230 nan 0.000 0.435 56 Y N 0.604 120.769 120.300 -0.225 0.000 2.114 56 Y HA -0.315 4.240 4.550 0.008 0.000 0.282 56 Y C 2.528 178.261 175.900 -0.278 0.000 1.165 56 Y CA 1.458 59.369 58.100 -0.315 0.000 1.148 56 Y CB -0.859 37.431 38.460 -0.283 0.000 0.972 56 Y HN 0.290 nan 8.280 nan 0.000 0.504 57 D N -0.960 119.433 120.400 -0.012 0.000 2.117 57 D HA -0.132 4.513 4.640 0.008 0.000 0.197 57 D C 1.970 178.217 176.300 -0.089 0.000 0.987 57 D CA 1.893 55.855 54.000 -0.062 0.000 0.829 57 D CB -0.038 40.742 40.800 -0.034 0.000 0.961 57 D HN 0.249 nan 8.370 nan 0.000 0.460 58 T N 0.292 114.805 114.554 -0.068 0.000 2.708 58 T HA -0.139 4.216 4.350 0.008 0.000 0.266 58 T C 1.851 176.488 174.700 -0.105 0.000 1.037 58 T CA 1.038 63.096 62.100 -0.071 0.000 1.146 58 T CB -0.415 68.430 68.868 -0.039 0.000 0.865 58 T HN 0.105 nan 8.240 nan 0.000 0.435 59 L N 1.717 122.870 121.223 -0.117 0.000 2.017 59 L HA -0.017 4.327 4.340 0.008 0.000 0.208 59 L C 1.703 178.457 176.870 -0.193 0.000 1.073 59 L CA 1.834 56.582 54.840 -0.153 0.000 0.745 59 L CB -0.791 41.208 42.059 -0.100 0.000 0.894 59 L HN 0.209 nan 8.230 nan 0.000 0.432 60 N N -1.652 116.900 118.700 -0.248 0.000 2.571 60 N HA -0.098 4.646 4.740 0.008 0.000 0.189 60 N C 1.000 176.392 175.510 -0.197 0.000 1.154 60 N CA 0.878 53.759 53.050 -0.282 0.000 0.907 60 N CB 0.013 38.260 38.487 -0.399 0.000 0.977 60 N HN 0.595 nan 8.380 nan 0.000 0.449 61 T N -2.081 112.378 114.554 -0.157 0.000 3.065 61 T HA 0.143 4.498 4.350 0.008 0.000 0.252 61 T C 1.652 176.275 174.700 -0.129 0.000 1.099 61 T CA -0.005 62.020 62.100 -0.126 0.000 1.063 61 T CB -0.067 68.743 68.868 -0.098 0.000 0.948 61 T HN 0.108 nan 8.240 nan 0.000 0.506 62 L N 0.352 121.485 121.223 -0.150 0.000 2.191 62 L HA 0.029 4.374 4.340 0.008 0.000 0.212 62 L C 2.455 179.206 176.870 -0.199 0.000 1.103 62 L CA 1.167 55.905 54.840 -0.169 0.000 0.769 62 L CB -0.566 41.383 42.059 -0.185 0.000 0.908 62 L HN 0.252 nan 8.230 nan 0.000 0.438 63 K N -0.023 120.267 120.400 -0.183 0.000 2.574 63 K HA -0.080 4.245 4.320 0.008 0.000 0.193 63 K C 1.372 177.886 176.600 -0.143 0.000 1.035 63 K CA 0.303 56.483 56.287 -0.177 0.000 0.982 63 K CB -0.027 32.376 32.500 -0.161 0.000 0.795 63 K HN 0.246 nan 8.250 nan 0.000 0.491 64 N N 0.190 118.813 118.700 -0.128 0.000 2.405 64 N HA 0.025 4.770 4.740 0.008 0.000 0.175 64 N C 1.146 176.614 175.510 -0.071 0.000 1.051 64 N CA 0.638 53.635 53.050 -0.088 0.000 0.899 64 N CB 0.360 38.804 38.487 -0.072 0.000 1.000 64 N HN 0.122 nan 8.380 nan 0.000 0.451 65 R N -0.362 120.074 120.500 -0.107 0.000 2.206 65 R HA 0.163 4.508 4.340 0.008 0.000 0.198 65 R C -0.169 176.041 176.300 -0.151 0.000 0.986 65 R CA 0.260 56.322 56.100 -0.063 0.000 1.029 65 R CB 0.255 30.521 30.300 -0.057 0.000 0.966 65 R HN -0.008 nan 8.270 nan 0.000 0.487 66 N N 0.596 119.075 118.700 -0.368 0.000 2.576 66 N HA 0.127 4.872 4.740 0.008 0.000 0.269 66 N C -2.174 173.198 175.510 -0.231 0.000 1.058 66 N CA -2.168 50.593 53.050 -0.483 0.000 0.860 66 N CB 1.806 39.662 38.487 -1.052 0.000 1.249 66 N HN -0.183 nan 8.380 nan 0.000 0.525 67 P HA -0.080 nan 4.420 nan 0.000 0.222 67 P C 0.780 178.028 177.300 -0.087 0.000 1.153 67 P CA 0.687 63.739 63.100 -0.080 0.000 0.798 67 P CB 0.613 32.292 31.700 -0.034 0.000 0.796 68 K N -0.311 120.044 120.400 -0.075 0.000 2.211 68 K HA 0.001 4.326 4.320 0.008 0.000 0.203 68 K C 1.284 177.798 176.600 -0.144 0.000 1.050 68 K CA 0.041 56.280 56.287 -0.080 0.000 0.945 68 K CB -0.867 31.612 32.500 -0.036 0.000 0.732 68 K HN 0.255 nan 8.250 nan 0.000 0.451 69 L N 2.761 123.874 121.223 -0.182 0.000 2.540 69 L HA -0.073 4.272 4.340 0.008 0.000 0.276 69 L C -0.148 176.604 176.870 -0.197 0.000 1.212 69 L CA 0.982 55.692 54.840 -0.215 0.000 0.893 69 L CB 0.252 42.164 42.059 -0.245 0.000 1.138 69 L HN 0.036 nan 8.230 nan 0.000 0.491 70 K N 3.735 123.995 120.400 -0.232 0.000 2.292 70 K HA 0.448 4.773 4.320 0.008 0.000 0.257 70 K C -0.321 176.248 176.600 -0.052 0.000 0.940 70 K CA -0.545 55.647 56.287 -0.158 0.000 0.811 70 K CB 2.205 34.569 32.500 -0.226 0.000 1.120 70 K HN 0.679 nan 8.250 nan 0.000 0.428 71 T N 0.104 114.670 114.554 0.020 0.000 2.887 71 T HA 0.721 5.076 4.350 0.008 0.000 0.288 71 T C -0.353 174.531 174.700 0.308 0.000 1.021 71 T CA -0.846 61.327 62.100 0.122 0.000 1.000 71 T CB 1.095 69.982 68.868 0.031 0.000 1.034 71 T HN 0.227 nan 8.240 nan 0.000 0.467 72 L N 1.595 123.026 121.223 0.347 0.000 2.309 72 L HA 0.780 5.125 4.340 0.008 0.000 0.261 72 L C -0.939 175.970 176.870 0.065 0.000 1.021 72 L CA -1.062 53.938 54.840 0.266 0.000 0.823 72 L CB 1.965 44.137 42.059 0.189 0.000 1.366 72 L HN 0.711 nan 8.230 nan 0.000 0.423 73 L N -0.001 121.049 121.223 -0.288 0.000 2.334 73 L HA 0.768 5.113 4.340 0.008 0.000 0.276 73 L C -0.363 176.486 176.870 -0.036 0.000 1.014 73 L CA 0.167 54.733 54.840 -0.457 0.000 0.815 73 L CB 1.954 43.416 42.059 -0.995 0.000 1.268 73 L HN 0.551 nan 8.230 nan 0.000 0.428 74 S N 2.801 118.584 115.700 0.138 0.000 2.501 74 S HA 0.834 5.309 4.470 0.008 0.000 0.301 74 S C -1.209 173.632 174.600 0.401 0.000 1.096 74 S CA -0.548 57.842 58.200 0.317 0.000 1.063 74 S CB 1.206 64.695 63.200 0.481 0.000 1.042 74 S HN 0.452 nan 8.310 nan 0.000 0.494 75 V N 4.234 124.358 119.914 0.349 0.000 2.409 75 V HA 0.880 5.005 4.120 0.008 0.000 0.291 75 V C 0.913 177.058 176.094 0.084 0.000 1.020 75 V CA 0.384 62.823 62.300 0.231 0.000 0.848 75 V CB 0.295 32.256 31.823 0.229 0.000 0.990 75 V HN 1.283 nan 8.190 nan 0.000 0.430 76 G N 3.215 111.836 108.800 -0.299 0.000 2.250 76 G HA2 0.535 4.500 3.960 0.008 0.000 0.189 76 G HA3 0.535 4.500 3.960 0.008 0.000 0.189 76 G C 0.108 174.479 174.900 -0.881 0.000 1.298 76 G CA 0.026 44.765 45.100 -0.602 0.000 1.246 76 G HN 2.333 nan 8.290 nan 0.000 0.513 77 G N -2.297 106.028 108.800 -0.791 0.000 2.497 77 G HA2 0.183 4.148 3.960 0.008 0.000 0.686 77 G HA3 0.183 4.148 3.960 0.008 0.000 0.686 77 G C 0.623 175.335 174.900 -0.312 0.000 1.288 77 G CA 0.436 44.897 45.100 -1.066 0.000 0.899 77 G HN 1.733 nan 8.290 nan 0.000 0.608 78 W N 0.483 121.575 121.300 -0.347 0.000 2.354 78 W HA -0.099 4.566 4.660 0.008 0.000 0.315 78 W C 1.706 178.157 176.519 -0.114 0.000 1.206 78 W CA 1.789 59.009 57.345 -0.209 0.000 1.290 78 W CB 0.042 29.392 29.460 -0.185 0.000 1.152 78 W HN 0.549 nan 8.180 nan 0.000 0.489 79 N N 0.286 118.967 118.700 -0.031 0.000 2.523 79 N HA -0.044 4.701 4.740 0.008 0.000 0.208 79 N C -1.051 174.481 175.510 0.037 0.000 1.313 79 N CA 0.441 53.462 53.050 -0.047 0.000 0.853 79 N CB -0.829 37.657 38.487 -0.003 0.000 1.090 79 N HN -0.062 nan 8.380 nan 0.000 0.463 80 F N -0.056 119.787 119.950 -0.178 0.000 2.500 80 F HA 0.500 5.032 4.527 0.008 0.000 0.349 80 F C 0.683 176.361 175.800 -0.203 0.000 1.127 80 F CA -1.271 56.666 58.000 -0.105 0.000 0.998 80 F CB 0.435 39.383 39.000 -0.088 0.000 1.237 80 F HN -0.074 nan 8.300 nan 0.000 0.439 81 G N 6.762 115.353 108.800 -0.348 0.000 2.414 81 G HA2 0.180 4.144 3.960 0.008 0.000 0.236 81 G HA3 0.180 4.144 3.960 0.008 0.000 0.236 81 G C -1.813 173.040 174.900 -0.078 0.000 1.293 81 G CA -0.836 44.111 45.100 -0.255 0.000 0.869 81 G HN 0.545 nan 8.290 nan 0.000 0.556 82 P HA -0.052 nan 4.420 nan 0.000 0.220 82 P C 0.978 178.310 177.300 0.053 0.000 1.152 82 P CA 0.965 64.138 63.100 0.123 0.000 0.812 82 P CB 0.380 32.225 31.700 0.240 0.000 0.792 83 E N 0.617 120.807 120.200 -0.017 0.000 2.209 83 E HA -0.153 4.202 4.350 0.008 0.000 0.196 83 E C 2.176 178.712 176.600 -0.106 0.000 0.993 83 E CA 1.078 57.456 56.400 -0.036 0.000 0.819 83 E CB -0.893 28.767 29.700 -0.067 0.000 0.745 83 E HN 0.329 nan 8.360 nan 0.000 0.477 84 R N -0.497 119.893 120.500 -0.182 0.000 2.057 84 R HA -0.015 4.330 4.340 0.008 0.000 0.229 84 R C 2.080 178.223 176.300 -0.262 0.000 1.136 84 R CA 1.159 57.096 56.100 -0.272 0.000 0.952 84 R CB -0.483 29.508 30.300 -0.516 0.000 0.848 84 R HN 0.143 nan 8.270 nan 0.000 0.430 85 F N 1.201 120.949 119.950 -0.338 0.000 2.069 85 F HA -0.246 4.285 4.527 0.008 0.000 0.298 85 F C 2.834 178.151 175.800 -0.804 0.000 1.113 85 F CA 1.732 59.272 58.000 -0.767 0.000 1.214 85 F CB -0.762 37.259 39.000 -1.632 0.000 0.978 85 F HN -0.027 nan 8.300 nan 0.000 0.474 86 S N -0.264 115.228 115.700 -0.347 0.000 2.392 86 S HA -0.310 4.165 4.470 0.008 0.000 0.232 86 S C 2.178 176.777 174.600 -0.001 0.000 1.041 86 S CA 1.938 60.158 58.200 0.033 0.000 1.026 86 S CB -0.501 62.839 63.200 0.232 0.000 0.845 86 S HN 0.498 nan 8.310 nan 0.000 0.465 87 K N -0.077 120.272 120.400 -0.086 0.000 2.365 87 K HA 0.085 4.410 4.320 0.008 0.000 0.197 87 K C 1.726 178.253 176.600 -0.123 0.000 1.042 87 K CA 0.730 56.962 56.287 -0.092 0.000 0.987 87 K CB -0.056 32.384 32.500 -0.100 0.000 0.779 87 K HN 0.384 nan 8.250 nan 0.000 0.484 88 I N 1.143 121.608 120.570 -0.174 0.000 2.480 88 I HA -0.041 4.133 4.170 0.008 0.000 0.251 88 I C 2.318 178.369 176.117 -0.110 0.000 1.124 88 I CA 0.925 62.115 61.300 -0.183 0.000 1.444 88 I CB -0.819 36.980 38.000 -0.334 0.000 1.098 88 I HN 0.180 nan 8.210 nan 0.000 0.428 89 A N 0.944 123.718 122.820 -0.077 0.000 2.123 89 A HA -0.043 4.282 4.320 0.008 0.000 0.214 89 A C 2.216 179.756 177.584 -0.074 0.000 1.152 89 A CA 1.177 53.230 52.037 0.026 0.000 0.728 89 A CB -0.395 18.721 19.000 0.194 0.000 0.814 89 A HN 0.491 nan 8.150 nan 0.000 0.464 90 S N -0.727 114.853 115.700 -0.201 0.000 2.575 90 S HA 0.195 4.670 4.470 0.008 0.000 0.215 90 S C 0.467 174.872 174.600 -0.325 0.000 0.966 90 S CA -0.116 57.752 58.200 -0.554 0.000 0.911 90 S CB -0.041 62.898 63.200 -0.435 0.000 0.780 90 S HN 0.442 nan 8.310 nan 0.000 0.514 91 K N 2.603 122.903 120.400 -0.166 0.000 2.473 91 K HA 0.237 4.561 4.320 0.008 0.000 0.246 91 K C 1.012 177.576 176.600 -0.060 0.000 1.011 91 K CA 0.076 56.305 56.287 -0.097 0.000 0.984 91 K CB 1.144 33.603 32.500 -0.069 0.000 1.250 91 K HN 0.298 nan 8.250 nan 0.000 0.454 92 T N -0.729 113.798 114.554 -0.046 0.000 2.751 92 T HA -0.345 4.010 4.350 0.008 0.000 0.268 92 T C 1.759 176.460 174.700 0.002 0.000 1.045 92 T CA 1.836 63.930 62.100 -0.010 0.000 1.142 92 T CB -0.063 68.806 68.868 0.001 0.000 0.851 92 T HN 0.602 nan 8.240 nan 0.000 0.474 93 Q N 1.718 121.514 119.800 -0.005 0.000 2.046 93 Q HA -0.122 4.222 4.340 0.008 0.000 0.200 93 Q C 2.458 178.464 176.000 0.010 0.000 0.975 93 Q CA 2.313 58.118 55.803 0.003 0.000 0.836 93 Q CB -0.677 28.060 28.738 -0.003 0.000 0.896 93 Q HN 0.775 nan 8.270 nan 0.000 0.428 94 S N 0.194 115.893 115.700 -0.003 0.000 2.461 94 S HA -0.074 4.401 4.470 0.008 0.000 0.228 94 S C 2.034 176.655 174.600 0.035 0.000 1.005 94 S CA 0.710 58.911 58.200 0.002 0.000 0.942 94 S CB -0.211 62.968 63.200 -0.034 0.000 0.776 94 S HN 0.466 nan 8.310 nan 0.000 0.514 95 R N 1.623 122.145 120.500 0.037 0.000 2.057 95 R HA 0.136 4.481 4.340 0.008 0.000 0.229 95 R C 2.663 179.042 176.300 0.132 0.000 1.136 95 R CA 0.788 56.943 56.100 0.093 0.000 0.952 95 R CB -0.312 30.026 30.300 0.063 0.000 0.848 95 R HN 0.327 nan 8.270 nan 0.000 0.430 96 R N -0.131 120.415 120.500 0.075 0.000 2.159 96 R HA -0.098 4.247 4.340 0.008 0.000 0.237 96 R C 1.521 177.860 176.300 0.064 0.000 1.131 96 R CA 1.912 58.047 56.100 0.059 0.000 0.982 96 R CB -0.178 30.143 30.300 0.035 0.000 0.868 96 R HN 0.307 nan 8.270 nan 0.000 0.453 97 T N 0.516 115.117 114.554 0.078 0.000 2.812 97 T HA -0.131 4.224 4.350 0.008 0.000 0.264 97 T C 1.260 176.027 174.700 0.111 0.000 1.042 97 T CA 1.288 63.434 62.100 0.077 0.000 1.140 97 T CB -0.328 68.580 68.868 0.067 0.000 0.870 97 T HN 0.271 nan 8.240 nan 0.000 0.445 98 F N 1.986 121.934 119.950 -0.004 0.000 2.102 98 F HA -0.044 4.488 4.527 0.008 0.000 0.298 98 F C 1.892 177.704 175.800 0.020 0.000 1.105 98 F CA 0.889 58.884 58.000 -0.007 0.000 1.239 98 F CB -0.631 38.355 39.000 -0.023 0.000 0.991 98 F HN 0.096 nan 8.300 nan 0.000 0.474 99 I N 0.656 121.165 120.570 -0.101 0.000 2.127 99 I HA -0.351 3.824 4.170 0.008 0.000 0.241 99 I C 2.391 178.440 176.117 -0.113 0.000 1.075 99 I CA 1.586 62.776 61.300 -0.184 0.000 1.334 99 I CB -0.648 37.329 38.000 -0.038 0.000 1.040 99 I HN 0.057 nan 8.210 nan 0.000 0.405 100 K N 0.728 121.107 120.400 -0.034 0.000 2.281 100 K HA -0.143 4.182 4.320 0.008 0.000 0.203 100 K C 2.179 178.777 176.600 -0.004 0.000 1.046 100 K CA 1.754 58.042 56.287 0.002 0.000 0.938 100 K CB -0.348 32.163 32.500 0.019 0.000 0.737 100 K HN 0.484 nan 8.250 nan 0.000 0.458 101 S N -0.031 115.644 115.700 -0.043 0.000 2.496 101 S HA -0.014 4.461 4.470 0.008 0.000 0.224 101 S C 2.060 176.649 174.600 -0.019 0.000 0.996 101 S CA 0.284 58.474 58.200 -0.016 0.000 0.927 101 S CB -0.150 63.042 63.200 -0.013 0.000 0.774 101 S HN -0.038 nan 8.310 nan 0.000 0.524 102 V N 2.972 122.829 119.914 -0.095 0.000 2.255 102 V HA 0.010 4.135 4.120 0.008 0.000 0.243 102 V C -0.338 175.813 176.094 0.095 0.000 1.038 102 V CA 1.539 63.817 62.300 -0.036 0.000 1.008 102 V CB -1.683 30.078 31.823 -0.105 0.000 0.645 102 V HN 0.348 nan 8.190 nan 0.000 0.449 103 P HA -0.139 nan 4.420 nan 0.000 0.214 103 P C -1.287 176.029 177.300 0.025 0.000 1.163 103 P CA 2.148 65.251 63.100 0.005 0.000 0.889 103 P CB -1.355 30.347 31.700 0.004 0.000 0.790 104 P HA -0.190 nan 4.420 nan 0.000 0.217 104 P C 1.605 178.947 177.300 0.070 0.000 1.150 104 P CA 1.253 64.377 63.100 0.041 0.000 0.832 104 P CB -0.441 31.290 31.700 0.050 0.000 0.787 105 F N 0.623 120.582 119.950 0.015 0.000 2.075 105 F HA -0.169 4.363 4.527 0.008 0.000 0.297 105 F C 2.186 178.047 175.800 0.102 0.000 1.113 105 F CA 1.251 59.297 58.000 0.077 0.000 1.218 105 F CB -0.959 38.112 39.000 0.119 0.000 0.984 105 F HN -0.288 nan 8.300 nan 0.000 0.472 106 L N 0.357 121.742 121.223 0.270 0.000 2.013 106 L HA -0.232 4.112 4.340 0.008 0.000 0.212 106 L C 2.505 179.413 176.870 0.064 0.000 1.073 106 L CA 1.720 56.680 54.840 0.200 0.000 0.753 106 L CB -1.129 40.992 42.059 0.105 0.000 0.890 106 L HN 0.011 nan 8.230 nan 0.000 0.432 107 R N -1.136 119.353 120.500 -0.020 0.000 2.081 107 R HA -0.099 4.246 4.340 0.008 0.000 0.235 107 R C 2.261 178.472 176.300 -0.148 0.000 1.131 107 R CA 1.734 57.788 56.100 -0.077 0.000 0.960 107 R CB -1.007 29.249 30.300 -0.074 0.000 0.856 107 R HN 0.342 nan 8.270 nan 0.000 0.436 108 T N 0.029 114.441 114.554 -0.236 0.000 2.684 108 T HA -0.132 4.223 4.350 0.008 0.000 0.267 108 T C 1.045 175.454 174.700 -0.484 0.000 1.036 108 T CA 1.502 63.359 62.100 -0.405 0.000 1.148 108 T CB -0.272 68.225 68.868 -0.619 0.000 0.863 108 T HN 0.343 nan 8.240 nan 0.000 0.436 109 H N 0.030 118.989 119.070 -0.185 0.000 2.526 109 H HA 0.355 4.916 4.556 0.008 0.000 0.274 109 H C 1.760 176.906 175.328 -0.303 0.000 0.999 109 H CA 0.368 56.306 56.048 -0.183 0.000 1.157 109 H CB -0.211 29.465 29.762 -0.143 0.000 1.407 109 H HN 0.533 nan 8.280 nan 0.000 0.568 110 G N 1.024 109.722 108.800 -0.171 0.000 2.198 110 G HA2 -0.279 3.686 3.960 0.008 0.000 0.257 110 G HA3 -0.279 3.686 3.960 0.008 0.000 0.257 110 G C -0.257 174.447 174.900 -0.326 0.000 1.042 110 G CA -0.166 44.791 45.100 -0.238 0.000 0.791 110 G HN 0.199 nan 8.290 nan 0.000 0.502 111 F N 0.321 120.205 119.950 -0.110 0.000 2.375 111 F HA 0.390 4.921 4.527 0.008 0.000 0.333 111 F C 1.359 177.114 175.800 -0.076 0.000 1.104 111 F CA -0.556 57.388 58.000 -0.094 0.000 1.149 111 F CB 0.937 39.884 39.000 -0.088 0.000 1.190 111 F HN 0.058 nan 8.300 nan 0.000 0.533 112 D N 1.378 121.869 120.400 0.152 0.000 2.340 112 D HA 0.276 4.920 4.640 0.008 0.000 0.217 112 D C 0.650 176.998 176.300 0.079 0.000 1.081 112 D CA 0.375 54.416 54.000 0.068 0.000 0.842 112 D CB 0.539 41.369 40.800 0.050 0.000 0.934 112 D HN 0.669 nan 8.370 nan 0.000 0.511 113 G N 0.683 109.553 108.800 0.117 0.000 2.321 113 G HA2 0.317 4.282 3.960 0.008 0.000 0.298 113 G HA3 0.317 4.282 3.960 0.008 0.000 0.298 113 G C -2.259 172.714 174.900 0.123 0.000 1.385 113 G CA -0.930 44.227 45.100 0.095 0.000 0.856 113 G HN 0.077 nan 8.290 nan 0.000 0.584 114 L N 0.000 121.338 121.223 0.190 0.000 2.333 114 L HA 0.916 5.261 4.340 0.008 0.000 0.269 114 L C -1.062 175.890 176.870 0.136 0.000 1.010 114 L CA -0.638 54.301 54.840 0.166 0.000 0.818 114 L CB 2.277 44.492 42.059 0.261 0.000 1.306 114 L HN 0.693 nan 8.230 nan 0.000 0.430 115 D N 2.727 123.206 120.400 0.132 0.000 2.649 115 D HA 0.439 5.084 4.640 0.008 0.000 0.249 115 D C -1.466 174.954 176.300 0.201 0.000 1.112 115 D CA -0.217 53.867 54.000 0.139 0.000 0.850 115 D CB 1.366 42.277 40.800 0.185 0.000 1.399 115 D HN 0.540 nan 8.370 nan 0.000 0.503 116 L N 3.022 124.341 121.223 0.160 0.000 2.255 116 L HA 0.633 4.978 4.340 0.008 0.000 0.289 116 L C 0.244 177.197 176.870 0.139 0.000 1.046 116 L CA -0.778 54.157 54.840 0.157 0.000 0.816 116 L CB 1.564 43.684 42.059 0.101 0.000 1.197 116 L HN 0.573 nan 8.230 nan 0.000 0.427 117 A N 3.859 126.766 122.820 0.146 0.000 3.213 117 A HA 0.126 4.451 4.320 0.008 0.000 0.308 117 A C -0.491 177.085 177.584 -0.014 0.000 1.177 117 A CA -0.474 51.626 52.037 0.105 0.000 1.010 117 A CB -0.143 18.978 19.000 0.202 0.000 1.092 117 A HN 0.745 nan 8.150 nan 0.000 0.583 118 W N 2.271 123.330 121.300 -0.401 0.000 2.724 118 W HA 0.248 4.913 4.660 0.008 0.000 0.347 118 W C -0.863 175.485 176.519 -0.285 0.000 1.338 118 W CA -0.598 56.383 57.345 -0.606 0.000 1.450 118 W CB -0.048 28.883 29.460 -0.882 0.000 1.534 118 W HN 0.331 nan 8.180 nan 0.000 0.508 119 L N 9.603 130.888 121.223 0.103 0.000 2.404 119 L HA 0.001 4.345 4.340 0.008 0.000 0.277 119 L C -0.784 175.913 176.870 -0.287 0.000 1.184 119 L CA -0.256 54.405 54.840 -0.298 0.000 1.013 119 L CB -0.845 41.020 42.059 -0.323 0.000 1.318 119 L HN 0.285 nan 8.230 nan 0.000 0.435 120 Y N 1.024 121.386 120.300 0.105 0.000 2.822 120 Y HA -0.125 4.429 4.550 0.008 0.000 0.039 120 Y C -2.438 173.293 175.900 -0.281 0.000 2.087 120 Y CA -1.460 56.601 58.100 -0.065 0.000 1.180 120 Y CB -1.800 36.705 38.460 0.075 0.000 1.859 120 Y HN 0.473 nan 8.280 nan 0.000 0.292 121 P HA 0.553 nan 4.420 nan 0.000 0.282 121 P C 0.656 177.703 177.300 -0.422 0.000 1.249 121 P CA 0.196 62.790 63.100 -0.844 0.000 0.806 121 P CB 1.367 32.225 31.700 -1.403 0.000 0.984 122 G N 0.794 109.455 108.800 -0.232 0.000 2.613 122 G HA2 0.218 4.183 3.960 0.008 0.000 0.303 122 G HA3 0.218 4.183 3.960 0.008 0.000 0.303 122 G C 0.766 175.570 174.900 -0.160 0.000 1.312 122 G CA -0.610 44.403 45.100 -0.145 0.000 1.036 122 G HN 0.368 nan 8.290 nan 0.000 0.513 123 R N -0.638 119.798 120.500 -0.107 0.000 2.119 123 R HA -0.108 4.237 4.340 0.008 0.000 0.246 123 R C 2.254 178.498 176.300 -0.093 0.000 1.146 123 R CA 1.434 57.477 56.100 -0.095 0.000 0.962 123 R CB -0.123 30.142 30.300 -0.059 0.000 0.863 123 R HN 0.439 nan 8.270 nan 0.000 0.442 124 R N -0.242 120.224 120.500 -0.057 0.000 2.319 124 R HA 0.001 4.345 4.340 0.008 0.000 0.204 124 R C 0.303 176.584 176.300 -0.032 0.000 0.954 124 R CA 0.315 56.396 56.100 -0.032 0.000 1.066 124 R CB 0.297 30.613 30.300 0.027 0.000 0.991 124 R HN 0.288 nan 8.270 nan 0.000 0.486 125 D N -0.276 120.067 120.400 -0.095 0.000 2.479 125 D HA -0.029 4.616 4.640 0.008 0.000 0.221 125 D C 1.330 177.483 176.300 -0.245 0.000 1.104 125 D CA 0.079 54.028 54.000 -0.086 0.000 0.849 125 D CB 0.406 41.154 40.800 -0.087 0.000 1.072 125 D HN 0.057 nan 8.370 nan 0.000 0.502 126 K N 1.721 121.954 120.400 -0.279 0.000 2.052 126 K HA -0.214 4.111 4.320 0.008 0.000 0.215 126 K C 2.085 178.558 176.600 -0.212 0.000 1.053 126 K CA 1.288 57.420 56.287 -0.258 0.000 0.934 126 K CB 0.166 32.549 32.500 -0.196 0.000 0.717 126 K HN -0.085 nan 8.250 nan 0.000 0.450 127 R N -0.545 119.792 120.500 -0.273 0.000 2.096 127 R HA -0.130 4.215 4.340 0.008 0.000 0.235 127 R C 2.154 178.350 176.300 -0.174 0.000 1.127 127 R CA 1.649 57.596 56.100 -0.254 0.000 0.968 127 R CB -0.211 29.877 30.300 -0.353 0.000 0.861 127 R HN 0.494 nan 8.270 nan 0.000 0.440 128 H N 0.184 119.272 119.070 0.030 0.000 2.436 128 H HA -0.057 4.504 4.556 0.008 0.000 0.294 128 H C 2.070 177.469 175.328 0.119 0.000 1.048 128 H CA 0.546 56.648 56.048 0.090 0.000 1.353 128 H CB -0.283 29.567 29.762 0.147 0.000 1.414 128 H HN 0.191 nan 8.280 nan 0.000 0.536 129 L N 0.635 121.931 121.223 0.122 0.000 2.012 129 L HA -0.195 4.150 4.340 0.008 0.000 0.210 129 L C 2.076 178.998 176.870 0.085 0.000 1.073 129 L CA 1.628 56.511 54.840 0.071 0.000 0.748 129 L CB -0.388 41.550 42.059 -0.203 0.000 0.891 129 L HN 0.229 nan 8.230 nan 0.000 0.431 130 T N -0.007 114.573 114.554 0.043 0.000 2.684 130 T HA -0.209 4.146 4.350 0.008 0.000 0.267 130 T C 1.881 176.621 174.700 0.068 0.000 1.036 130 T CA 1.353 63.487 62.100 0.057 0.000 1.148 130 T CB -0.399 68.489 68.868 0.033 0.000 0.863 130 T HN 0.550 nan 8.240 nan 0.000 0.436 131 A N 1.411 124.285 122.820 0.090 0.000 1.877 131 A HA -0.036 4.289 4.320 0.008 0.000 0.216 131 A C 2.265 179.887 177.584 0.063 0.000 1.186 131 A CA 1.453 53.539 52.037 0.082 0.000 0.620 131 A CB -0.897 18.185 19.000 0.137 0.000 0.822 131 A HN 0.403 nan 8.150 nan 0.000 0.443 132 L N 0.000 121.293 121.223 0.116 0.000 2.079 132 L HA -0.121 4.224 4.340 0.008 0.000 0.210 132 L C 2.351 179.253 176.870 0.054 0.000 1.081 132 L CA 1.975 56.889 54.840 0.124 0.000 0.752 132 L CB -0.495 41.696 42.059 0.220 0.000 0.896 132 L HN 0.169 nan 8.230 nan 0.000 0.433 133 V N -0.396 119.543 119.914 0.041 0.000 2.283 133 V HA -0.254 3.871 4.120 0.008 0.000 0.243 133 V C 2.591 178.612 176.094 -0.122 0.000 1.039 133 V CA 1.949 64.245 62.300 -0.007 0.000 1.016 133 V CB -0.718 31.138 31.823 0.055 0.000 0.650 133 V HN 0.470 nan 8.190 nan 0.000 0.449 134 K N 0.245 120.540 120.400 -0.175 0.000 1.987 134 K HA -0.276 4.048 4.320 0.008 0.000 0.216 134 K C 2.227 178.639 176.600 -0.314 0.000 1.051 134 K CA 2.351 58.353 56.287 -0.475 0.000 0.942 134 K CB -0.231 32.073 32.500 -0.326 0.000 0.722 134 K HN 0.513 nan 8.250 nan 0.000 0.444 135 E N 0.025 120.127 120.200 -0.162 0.000 2.118 135 E HA -0.237 4.117 4.350 0.008 0.000 0.195 135 E C 1.947 178.464 176.600 -0.139 0.000 0.992 135 E CA 1.619 57.953 56.400 -0.111 0.000 0.804 135 E CB -0.088 29.588 29.700 -0.041 0.000 0.741 135 E HN 0.259 nan 8.360 nan 0.000 0.458 136 M N 1.059 120.553 119.600 -0.176 0.000 2.086 136 M HA -0.174 4.311 4.480 0.008 0.000 0.261 136 M C 1.976 177.963 176.300 -0.522 0.000 1.067 136 M CA 1.648 56.754 55.300 -0.323 0.000 1.116 136 M CB 0.005 32.416 32.600 -0.316 0.000 1.348 136 M HN -0.216 nan 8.290 nan 0.000 0.407 137 K N 0.347 120.511 120.400 -0.393 0.000 2.057 137 K HA 0.035 4.359 4.320 0.008 0.000 0.207 137 K C 1.827 178.353 176.600 -0.123 0.000 1.049 137 K CA 1.860 57.974 56.287 -0.289 0.000 0.931 137 K CB -0.899 31.522 32.500 -0.131 0.000 0.714 137 K HN 0.409 nan 8.250 nan 0.000 0.440 138 A N 0.634 123.379 122.820 -0.125 0.000 1.908 138 A HA -0.206 4.118 4.320 0.008 0.000 0.218 138 A C 2.133 179.725 177.584 0.014 0.000 1.181 138 A CA 2.137 54.146 52.037 -0.046 0.000 0.627 138 A CB -0.740 18.220 19.000 -0.067 0.000 0.818 138 A HN 0.504 nan 8.150 nan 0.000 0.445 139 E N -0.824 119.376 120.200 0.000 0.000 2.153 139 E HA -0.133 4.222 4.350 0.008 0.000 0.194 139 E C 1.481 178.240 176.600 0.264 0.000 0.988 139 E CA 1.141 57.595 56.400 0.090 0.000 0.811 139 E CB -0.391 29.345 29.700 0.060 0.000 0.746 139 E HN 0.518 nan 8.360 nan 0.000 0.466 140 F N 0.190 120.139 119.950 -0.001 0.000 2.206 140 F HA 0.192 4.724 4.527 0.008 0.000 0.298 140 F C 2.275 178.083 175.800 0.013 0.000 1.090 140 F CA 0.692 58.697 58.000 0.007 0.000 1.323 140 F CB -1.264 37.745 39.000 0.014 0.000 1.028 140 F HN 0.155 nan 8.300 nan 0.000 0.492 141 A N 0.031 122.977 122.820 0.210 0.000 1.855 141 A HA -0.204 4.121 4.320 0.008 0.000 0.215 141 A C 2.358 179.994 177.584 0.085 0.000 1.191 141 A CA 1.665 53.774 52.037 0.121 0.000 0.613 141 A CB -0.799 18.255 19.000 0.090 0.000 0.829 141 A HN 0.253 nan 8.150 nan 0.000 0.442 142 R N -0.509 120.039 120.500 0.081 0.000 2.159 142 R HA -0.138 4.207 4.340 0.008 0.000 0.237 142 R C 2.100 178.431 176.300 0.052 0.000 1.131 142 R CA 1.578 57.712 56.100 0.057 0.000 0.982 142 R CB -0.096 30.235 30.300 0.051 0.000 0.868 142 R HN 0.618 nan 8.270 nan 0.000 0.453 143 E N -0.344 119.895 120.200 0.066 0.000 2.385 143 E HA -0.033 4.322 4.350 0.008 0.000 0.194 143 E C 1.220 177.828 176.600 0.013 0.000 1.013 143 E CA 0.739 57.161 56.400 0.036 0.000 0.866 143 E CB 0.232 29.953 29.700 0.035 0.000 0.832 143 E HN 0.416 nan 8.360 nan 0.000 0.500 144 A N 0.735 123.569 122.820 0.022 0.000 2.209 144 A HA -0.110 4.214 4.320 0.008 0.000 0.212 144 A C 1.903 179.492 177.584 0.009 0.000 1.158 144 A CA 0.537 52.579 52.037 0.008 0.000 0.742 144 A CB -0.283 18.730 19.000 0.022 0.000 0.790 144 A HN 0.251 nan 8.150 nan 0.000 0.472 145 Q N -0.503 119.305 119.800 0.015 0.000 2.291 145 Q HA -0.029 4.316 4.340 0.008 0.000 0.205 145 Q C 1.893 177.896 176.000 0.005 0.000 0.970 145 Q CA 0.949 56.760 55.803 0.012 0.000 0.876 145 Q CB -0.324 28.424 28.738 0.016 0.000 0.935 145 Q HN 0.662 nan 8.270 nan 0.000 0.455 146 A N 0.752 123.572 122.820 0.001 0.000 2.263 146 A HA 0.211 4.536 4.320 0.008 0.000 0.205 146 A C 1.209 178.788 177.584 -0.009 0.000 1.226 146 A CA 0.654 52.688 52.037 -0.005 0.000 0.810 146 A CB -0.906 18.089 19.000 -0.009 0.000 0.784 146 A HN 0.422 nan 8.150 nan 0.000 0.486 147 G N -0.957 107.839 108.800 -0.007 0.000 2.298 147 G HA2 -0.121 3.844 3.960 0.008 0.000 0.287 147 G HA3 -0.121 3.844 3.960 0.008 0.000 0.287 147 G C 0.161 175.052 174.900 -0.015 0.000 1.075 147 G CA 0.720 45.815 45.100 -0.008 0.000 0.960 147 G HN 1.230 nan 8.290 nan 0.000 0.502 148 T N -1.459 113.084 114.554 -0.018 0.000 2.883 148 T HA 0.565 4.920 4.350 0.008 0.000 0.296 148 T C -0.123 174.561 174.700 -0.026 0.000 1.117 148 T CA -0.184 61.900 62.100 -0.027 0.000 1.006 148 T CB 1.667 70.513 68.868 -0.037 0.000 1.191 148 T HN 0.386 nan 8.240 nan 0.000 0.508 149 E N 1.599 121.781 120.200 -0.030 0.000 2.344 149 E HA 0.192 4.547 4.350 0.008 0.000 0.270 149 E C 0.151 176.731 176.600 -0.035 0.000 1.021 149 E CA -0.269 56.118 56.400 -0.023 0.000 0.887 149 E CB 0.514 30.202 29.700 -0.021 0.000 0.997 149 E HN 0.347 nan 8.360 nan 0.000 0.429 150 R N 3.758 124.250 120.500 -0.013 0.000 2.504 150 R HA -0.014 4.331 4.340 0.008 0.000 0.291 150 R C -0.274 175.999 176.300 -0.045 0.000 0.974 150 R CA 0.043 56.135 56.100 -0.012 0.000 1.077 150 R CB 0.203 30.531 30.300 0.047 0.000 0.926 150 R HN 0.524 nan 8.270 nan 0.000 0.407 151 L N 5.417 126.527 121.223 -0.188 0.000 2.416 151 L HA 0.113 4.458 4.340 0.008 0.000 0.272 151 L C 0.455 177.317 176.870 -0.012 0.000 1.161 151 L CA -0.061 54.606 54.840 -0.288 0.000 0.845 151 L CB 0.420 41.950 42.059 -0.881 0.000 1.119 151 L HN 0.415 nan 8.230 nan 0.000 0.464 152 L N 3.652 124.934 121.223 0.098 0.000 2.436 152 L HA 0.302 4.647 4.340 0.008 0.000 0.265 152 L C -0.339 176.707 176.870 0.292 0.000 1.168 152 L CA -0.273 54.690 54.840 0.205 0.000 0.815 152 L CB 0.876 43.062 42.059 0.213 0.000 1.109 152 L HN 0.399 nan 8.230 nan 0.000 0.462 153 L N 2.206 123.537 121.223 0.181 0.000 2.406 153 L HA 0.567 4.912 4.340 0.008 0.000 0.272 153 L C -0.350 176.430 176.870 -0.150 0.000 0.980 153 L CA 0.190 55.080 54.840 0.084 0.000 0.831 153 L CB 1.741 43.812 42.059 0.021 0.000 1.253 153 L HN 0.729 nan 8.230 nan 0.000 0.406 154 S N 3.405 118.955 115.700 -0.251 0.000 2.697 154 S HA 1.048 5.522 4.470 0.008 0.000 0.289 154 S C -0.820 173.669 174.600 -0.185 0.000 1.149 154 S CA -0.267 57.649 58.200 -0.473 0.000 0.850 154 S CB 1.880 64.345 63.200 -1.225 0.000 1.151 154 S HN 1.238 nan 8.310 nan 0.000 0.491 155 A N -0.017 122.723 122.820 -0.132 0.000 2.520 155 A HA 0.882 5.207 4.320 0.008 0.000 0.298 155 A C -0.637 176.989 177.584 0.071 0.000 1.051 155 A CA -0.509 51.534 52.037 0.009 0.000 0.690 155 A CB 1.285 20.288 19.000 0.005 0.000 1.281 155 A HN 1.823 nan 8.150 nan 0.000 0.402 156 A N 1.597 124.492 122.820 0.125 0.000 2.253 156 A HA 0.640 4.964 4.320 0.008 0.000 0.316 156 A C -0.368 177.243 177.584 0.045 0.000 1.327 156 A CA -0.336 51.782 52.037 0.135 0.000 0.917 156 A CB 0.144 19.258 19.000 0.189 0.000 1.162 156 A HN 1.148 nan 8.150 nan 0.000 0.535 157 V N 1.806 121.693 119.914 -0.044 0.000 2.850 157 V HA 0.495 4.619 4.120 0.008 0.000 0.315 157 V C 1.026 177.055 176.094 -0.108 0.000 1.064 157 V CA -0.565 61.614 62.300 -0.202 0.000 0.979 157 V CB 1.931 33.471 31.823 -0.472 0.000 1.039 157 V HN 0.939 nan 8.190 nan 0.000 0.452 158 S N 1.423 117.095 115.700 -0.048 0.000 2.579 158 S HA 0.435 4.910 4.470 0.008 0.000 0.275 158 S C 0.835 175.389 174.600 -0.078 0.000 1.345 158 S CA 0.263 58.485 58.200 0.035 0.000 1.031 158 S CB 1.173 64.417 63.200 0.074 0.000 0.892 158 S HN 1.038 nan 8.310 nan 0.000 0.529 159 A N 2.948 125.717 122.820 -0.086 0.000 2.431 159 A HA 0.474 4.799 4.320 0.008 0.000 0.239 159 A C 0.853 178.554 177.584 0.195 0.000 1.230 159 A CA 0.170 52.227 52.037 0.033 0.000 0.928 159 A CB -0.220 18.761 19.000 -0.032 0.000 1.006 159 A HN 0.891 nan 8.150 nan 0.000 0.520 160 G N 0.084 108.936 108.800 0.087 0.000 2.338 160 G HA2 0.336 4.300 3.960 0.008 0.000 0.295 160 G HA3 0.336 4.300 3.960 0.008 0.000 0.295 160 G C 0.683 175.616 174.900 0.054 0.000 1.132 160 G CA -0.115 45.050 45.100 0.108 0.000 0.922 160 G HN 0.346 nan 8.290 nan 0.000 0.427 161 K N 2.430 122.853 120.400 0.037 0.000 2.071 161 K HA -0.221 4.104 4.320 0.008 0.000 0.217 161 K C 2.023 178.572 176.600 -0.085 0.000 1.054 161 K CA 1.536 57.763 56.287 -0.099 0.000 0.937 161 K CB -0.133 32.061 32.500 -0.510 0.000 0.719 161 K HN 0.610 nan 8.250 nan 0.000 0.454 162 I N 0.345 120.840 120.570 -0.126 0.000 2.361 162 I HA -0.221 3.954 4.170 0.008 0.000 0.251 162 I C 2.443 178.523 176.117 -0.061 0.000 1.133 162 I CA 1.127 62.367 61.300 -0.099 0.000 1.413 162 I CB -0.537 37.402 38.000 -0.101 0.000 1.073 162 I HN 0.297 nan 8.210 nan 0.000 0.424 163 A N 1.036 123.819 122.820 -0.061 0.000 1.968 163 A HA -0.068 4.257 4.320 0.008 0.000 0.217 163 A C 2.246 179.887 177.584 0.094 0.000 1.169 163 A CA 1.003 53.006 52.037 -0.056 0.000 0.638 163 A CB -0.476 18.430 19.000 -0.158 0.000 0.812 163 A HN 0.355 nan 8.150 nan 0.000 0.446 164 I N -0.383 120.287 120.570 0.167 0.000 2.353 164 I HA -0.153 4.021 4.170 0.008 0.000 0.248 164 I C 1.591 177.817 176.117 0.182 0.000 1.119 164 I CA 1.091 62.561 61.300 0.284 0.000 1.417 164 I CB -0.318 37.808 38.000 0.209 0.000 1.078 164 I HN 0.179 nan 8.210 nan 0.000 0.421 165 D N 0.575 121.044 120.400 0.115 0.000 2.149 165 D HA -0.138 4.507 4.640 0.008 0.000 0.201 165 D C 2.214 178.512 176.300 -0.003 0.000 0.972 165 D CA 0.870 54.907 54.000 0.061 0.000 0.835 165 D CB -0.183 40.644 40.800 0.045 0.000 0.966 165 D HN 0.210 nan 8.370 nan 0.000 0.476 166 R N 0.041 120.521 120.500 -0.033 0.000 2.073 166 R HA -0.025 4.320 4.340 0.008 0.000 0.229 166 R C 1.585 177.789 176.300 -0.160 0.000 1.120 166 R CA 1.451 57.498 56.100 -0.087 0.000 0.967 166 R CB 0.018 30.261 30.300 -0.094 0.000 0.862 166 R HN 0.183 nan 8.270 nan 0.000 0.436 167 G N -1.373 107.273 108.800 -0.257 0.000 3.342 167 G HA2 0.150 4.115 3.960 0.008 0.000 0.252 167 G HA3 0.150 4.115 3.960 0.008 0.000 0.252 167 G C -0.724 173.805 174.900 -0.618 0.000 1.011 167 G CA -0.277 44.530 45.100 -0.488 0.000 0.869 167 G HN 0.102 nan 8.290 nan 0.000 0.514 168 Y N -0.069 120.147 120.300 -0.140 0.000 2.462 168 Y HA 0.517 5.071 4.550 0.008 0.000 0.346 168 Y C -0.959 174.879 175.900 -0.104 0.000 0.976 168 Y CA -1.591 56.430 58.100 -0.131 0.000 1.044 168 Y CB 2.338 40.732 38.460 -0.110 0.000 1.230 168 Y HN -0.075 nan 8.280 nan 0.000 0.455 169 D N 2.981 123.419 120.400 0.064 0.000 2.590 169 D HA 0.294 4.938 4.640 0.008 0.000 0.280 169 D C 0.928 177.232 176.300 0.007 0.000 1.197 169 D CA 0.047 54.053 54.000 0.010 0.000 0.967 169 D CB -0.020 40.773 40.800 -0.012 0.000 0.987 169 D HN 0.630 nan 8.370 nan 0.000 0.508 170 I N 1.241 121.806 120.570 -0.009 0.000 2.113 170 I HA -0.390 3.785 4.170 0.008 0.000 0.242 170 I C 2.382 178.465 176.117 -0.058 0.000 1.057 170 I CA 1.630 62.898 61.300 -0.053 0.000 1.314 170 I CB -0.248 37.690 38.000 -0.104 0.000 1.022 170 I HN 0.336 nan 8.210 nan 0.000 0.408 171 A N -0.049 122.733 122.820 -0.064 0.000 1.917 171 A HA -0.261 4.063 4.320 0.008 0.000 0.219 171 A C 2.299 179.844 177.584 -0.064 0.000 1.182 171 A CA 1.734 53.732 52.037 -0.065 0.000 0.633 171 A CB -0.531 18.433 19.000 -0.061 0.000 0.819 171 A HN 0.508 nan 8.150 nan 0.000 0.448 172 Q N -0.365 119.410 119.800 -0.042 0.000 1.994 172 Q HA -0.092 4.253 4.340 0.008 0.000 0.198 172 Q C 2.266 178.247 176.000 -0.031 0.000 0.976 172 Q CA 1.558 57.343 55.803 -0.030 0.000 0.828 172 Q CB -0.526 28.225 28.738 0.020 0.000 0.894 172 Q HN 0.941 nan 8.270 nan 0.000 0.432 173 I N -1.295 119.285 120.570 0.017 0.000 2.916 173 I HA -0.066 4.108 4.170 0.008 0.000 0.267 173 I C 1.377 177.487 176.117 -0.011 0.000 1.263 173 I CA 0.865 62.196 61.300 0.051 0.000 1.471 173 I CB -0.127 37.909 38.000 0.060 0.000 1.089 173 I HN -0.106 nan 8.210 nan 0.000 0.468 174 S N 1.318 116.984 115.700 -0.057 0.000 2.436 174 S HA 0.060 4.535 4.470 0.008 0.000 0.228 174 S C 1.977 176.517 174.600 -0.100 0.000 1.014 174 S CA 0.501 58.664 58.200 -0.061 0.000 0.950 174 S CB -0.191 62.972 63.200 -0.060 0.000 0.784 174 S HN 0.540 nan 8.310 nan 0.000 0.504 175 R N 0.764 121.140 120.500 -0.206 0.000 2.081 175 R HA -0.033 4.312 4.340 0.008 0.000 0.235 175 R C 1.642 177.742 176.300 -0.333 0.000 1.131 175 R CA 1.234 57.138 56.100 -0.326 0.000 0.960 175 R CB -0.358 29.614 30.300 -0.546 0.000 0.856 175 R HN 0.518 nan 8.270 nan 0.000 0.436 176 H N -0.433 118.633 119.070 -0.007 0.000 2.563 176 H HA 0.198 4.758 4.556 0.008 0.000 0.264 176 H C 0.547 175.864 175.328 -0.019 0.000 0.957 176 H CA 0.250 56.291 56.048 -0.012 0.000 1.173 176 H CB 0.249 29.997 29.762 -0.023 0.000 1.420 176 H HN 0.044 nan 8.280 nan 0.000 0.551 177 L N 1.359 122.616 121.223 0.057 0.000 2.325 177 L HA 0.112 4.456 4.340 0.008 0.000 0.279 177 L C 1.108 177.987 176.870 0.015 0.000 1.054 177 L CA -0.415 54.430 54.840 0.009 0.000 0.804 177 L CB 1.522 43.566 42.059 -0.024 0.000 1.200 177 L HN -0.035 nan 8.230 nan 0.000 0.436 178 D N 2.325 122.723 120.400 -0.002 0.000 2.224 178 D HA 0.000 4.645 4.640 0.008 0.000 0.205 178 D C -0.228 176.197 176.300 0.209 0.000 0.965 178 D CA 1.368 55.422 54.000 0.089 0.000 0.852 178 D CB 0.298 41.171 40.800 0.122 0.000 0.947 178 D HN 0.362 nan 8.370 nan 0.000 0.494 179 F N -1.647 118.314 119.950 0.018 0.000 2.746 179 F HA 0.447 4.979 4.527 0.008 0.000 0.311 179 F C -1.916 173.891 175.800 0.013 0.000 1.135 179 F CA -1.286 56.714 58.000 0.000 0.000 0.954 179 F CB 0.799 39.778 39.000 -0.034 0.000 1.276 179 F HN -0.385 nan 8.300 nan 0.000 0.440 180 I N 2.369 123.076 120.570 0.228 0.000 2.436 180 I HA 0.439 4.614 4.170 0.008 0.000 0.289 180 I C -0.763 175.467 176.117 0.189 0.000 1.010 180 I CA -0.761 60.611 61.300 0.119 0.000 1.098 180 I CB 2.251 40.270 38.000 0.033 0.000 1.266 180 I HN 0.663 nan 8.210 nan 0.000 0.434 181 S N 6.952 122.766 115.700 0.190 0.000 2.442 181 S HA 0.491 4.966 4.470 0.008 0.000 0.297 181 S C -0.268 174.388 174.600 0.094 0.000 1.131 181 S CA -0.582 57.745 58.200 0.211 0.000 1.092 181 S CB 1.199 64.609 63.200 0.350 0.000 0.998 181 S HN 0.398 nan 8.310 nan 0.000 0.478 182 L N 4.135 125.390 121.223 0.053 0.000 2.261 182 L HA 0.313 4.658 4.340 0.008 0.000 0.289 182 L C -0.112 176.673 176.870 -0.142 0.000 1.059 182 L CA -0.418 54.402 54.840 -0.034 0.000 0.816 182 L CB 0.476 42.533 42.059 -0.005 0.000 1.191 182 L HN 0.574 nan 8.230 nan 0.000 0.431 183 L N 4.641 125.709 121.223 -0.259 0.000 2.436 183 L HA 0.021 4.366 4.340 0.008 0.000 0.244 183 L C 0.742 177.123 176.870 -0.815 0.000 1.396 183 L CA -0.048 54.409 54.840 -0.638 0.000 1.217 183 L CB -0.921 40.873 42.059 -0.443 0.000 1.420 183 L HN 0.648 nan 8.230 nan 0.000 0.434 184 T N -2.165 112.004 114.554 -0.642 0.000 4.058 184 T HA 0.206 4.561 4.350 0.008 0.000 0.252 184 T C 0.361 174.809 174.700 -0.420 0.000 1.264 184 T CA -0.400 61.405 62.100 -0.492 0.000 1.094 184 T CB -0.520 68.314 68.868 -0.057 0.000 1.316 184 T HN 0.551 nan 8.240 nan 0.000 0.872 185 Y N -2.402 117.667 120.300 -0.385 0.000 2.922 185 Y HA 0.417 4.972 4.550 0.008 0.000 0.294 185 Y C 0.314 176.226 175.900 0.021 0.000 0.979 185 Y CA -1.195 56.844 58.100 -0.101 0.000 1.228 185 Y CB -0.321 38.176 38.460 0.061 0.000 1.425 185 Y HN 0.234 nan 8.280 nan 0.000 0.588 186 D N 0.804 121.177 120.400 -0.046 0.000 2.342 186 D HA 0.155 4.800 4.640 0.008 0.000 0.221 186 D C 1.103 177.433 176.300 0.050 0.000 1.101 186 D CA 0.069 54.107 54.000 0.063 0.000 0.837 186 D CB -0.172 40.606 40.800 -0.036 0.000 0.938 186 D HN 0.131 nan 8.370 nan 0.000 0.508 187 F N 0.888 120.938 119.950 0.168 0.000 2.032 187 F HA -0.229 4.303 4.527 0.008 0.000 0.297 187 F C 1.798 177.679 175.800 0.136 0.000 1.125 187 F CA 1.095 59.163 58.000 0.114 0.000 1.202 187 F CB -0.993 38.082 39.000 0.124 0.000 0.958 187 F HN 0.207 nan 8.300 nan 0.000 0.491 188 H N 0.935 120.239 119.070 0.389 0.000 3.195 188 H HA 0.229 4.790 4.556 0.008 0.000 0.241 188 H C 0.366 175.861 175.328 0.279 0.000 1.823 188 H CA 0.083 56.334 56.048 0.338 0.000 1.466 188 H CB -0.781 29.219 29.762 0.398 0.000 1.819 188 H HN 0.158 nan 8.280 nan 0.000 0.575 189 G N 1.315 110.174 108.800 0.098 0.000 2.378 189 G HA2 0.267 4.231 3.960 0.008 0.000 0.255 189 G HA3 0.267 4.231 3.960 0.008 0.000 0.255 189 G C 1.150 176.047 174.900 -0.005 0.000 1.270 189 G CA 0.069 45.148 45.100 -0.033 0.000 0.876 189 G HN 0.740 nan 8.290 nan 0.000 0.521 190 A N 3.496 126.364 122.820 0.080 0.000 1.405 190 A HA -0.333 3.992 4.320 0.008 0.000 0.364 190 A C 1.845 179.604 177.584 0.292 0.000 4.674 190 A CA 2.939 55.065 52.037 0.148 0.000 0.951 190 A CB -1.931 17.112 19.000 0.071 0.000 0.718 190 A HN 1.798 nan 8.150 nan 0.000 0.581 191 W N 0.862 122.199 121.300 0.062 0.000 0.952 191 W HA 0.157 4.822 4.660 0.008 0.000 0.308 191 W C 0.518 177.062 176.519 0.041 0.000 0.836 191 W CA 0.663 58.033 57.345 0.041 0.000 1.170 191 W CB -1.496 27.966 29.460 0.003 0.000 1.143 191 W HN 0.539 nan 8.180 nan 0.000 0.710 192 R N 2.152 122.623 120.500 -0.049 0.000 3.016 192 R HA -0.217 4.128 4.340 0.008 0.000 0.206 192 R C 0.675 176.930 176.300 -0.074 0.000 0.837 192 R CA 1.238 57.125 56.100 -0.356 0.000 0.969 192 R CB -0.793 28.981 30.300 -0.876 0.000 0.971 192 R HN 0.617 nan 8.270 nan 0.000 0.376 193 Q N 0.398 120.121 119.800 -0.128 0.000 3.207 193 Q HA 0.251 4.596 4.340 0.008 0.000 0.335 193 Q C -0.600 175.296 176.000 -0.173 0.000 1.374 193 Q CA -0.287 55.450 55.803 -0.110 0.000 1.023 193 Q CB 0.357 29.042 28.738 -0.088 0.000 1.576 193 Q HN 0.531 nan 8.270 nan 0.000 0.515 194 T N -2.619 111.821 114.554 -0.191 0.000 2.909 194 T HA 0.493 4.848 4.350 0.008 0.000 0.299 194 T C -0.135 174.252 174.700 -0.522 0.000 1.073 194 T CA -0.867 61.070 62.100 -0.272 0.000 0.999 194 T CB 1.477 70.251 68.868 -0.156 0.000 1.098 194 T HN 0.131 nan 8.240 nan 0.000 0.477 195 V N 1.575 121.038 119.914 -0.753 0.000 2.843 195 V HA 0.652 4.777 4.120 0.008 0.000 0.305 195 V C 0.976 176.475 176.094 -0.992 0.000 1.065 195 V CA 1.063 62.606 62.300 -1.262 0.000 1.116 195 V CB 1.012 31.927 31.823 -1.514 0.000 0.968 195 V HN 1.379 nan 8.190 nan 0.000 0.487 196 G N 2.371 110.567 108.800 -1.007 0.000 2.519 196 G HA2 0.330 4.295 3.960 0.008 0.000 0.292 196 G HA3 0.330 4.295 3.960 0.008 0.000 0.292 196 G C -1.750 173.199 174.900 0.081 0.000 1.507 196 G CA -0.676 44.113 45.100 -0.519 0.000 0.806 196 G HN 0.686 nan 8.290 nan 0.000 0.523 197 H N 0.220 119.427 119.070 0.229 0.000 2.517 197 H HA 0.269 4.830 4.556 0.008 0.000 0.317 197 H C 1.513 177.022 175.328 0.301 0.000 1.080 197 H CA 0.105 56.373 56.048 0.368 0.000 1.301 197 H CB 1.297 31.265 29.762 0.343 0.000 1.425 197 H HN 0.825 nan 8.280 nan 0.000 0.471 198 H N 1.445 120.770 119.070 0.426 0.000 2.462 198 H HA 0.007 4.568 4.556 0.008 0.000 0.292 198 H C 0.401 176.032 175.328 0.505 0.000 1.049 198 H CA 0.798 57.108 56.048 0.436 0.000 1.334 198 H CB 0.392 30.312 29.762 0.263 0.000 1.404 198 H HN 0.297 nan 8.280 nan 0.000 0.544 199 S N 0.522 116.238 115.700 0.027 0.000 2.204 199 S HA 0.356 4.831 4.470 0.008 0.000 0.178 199 S C -2.941 171.663 174.600 0.006 0.000 1.493 199 S CA -1.414 56.855 58.200 0.115 0.000 1.266 199 S CB 0.885 64.050 63.200 -0.058 0.000 1.232 199 S HN 0.192 nan 8.310 nan 0.000 0.406 200 P HA 0.218 nan 4.420 nan 0.000 0.277 200 P C 0.700 177.876 177.300 -0.206 0.000 1.240 200 P CA -0.634 62.333 63.100 -0.221 0.000 0.798 200 P CB 1.370 32.964 31.700 -0.176 0.000 0.979 201 L N 1.938 122.973 121.223 -0.315 0.000 2.102 201 L HA 0.227 4.571 4.340 0.008 0.000 0.202 201 L C 0.599 177.046 176.870 -0.705 0.000 1.076 201 L CA 1.766 56.269 54.840 -0.562 0.000 0.761 201 L CB -0.623 40.997 42.059 -0.732 0.000 0.921 201 L HN 0.211 nan 8.230 nan 0.000 0.444 202 F N -1.516 118.331 119.950 -0.171 0.000 2.629 202 F HA 0.415 4.947 4.527 0.008 0.000 0.386 202 F C 1.742 177.456 175.800 -0.142 0.000 1.135 202 F CA -0.639 57.277 58.000 -0.139 0.000 1.116 202 F CB 0.314 39.256 39.000 -0.097 0.000 1.426 202 F HN -0.289 nan 8.300 nan 0.000 0.501 203 R N 0.516 121.098 120.500 0.137 0.000 2.280 203 R HA 0.115 4.460 4.340 0.008 0.000 0.207 203 R C 0.741 177.007 176.300 -0.057 0.000 1.043 203 R CA 0.902 56.990 56.100 -0.020 0.000 1.006 203 R CB -0.664 29.615 30.300 -0.035 0.000 0.885 203 R HN 0.958 nan 8.270 nan 0.000 0.467 204 G N 1.976 110.767 108.800 -0.016 0.000 2.338 204 G HA2 -0.385 3.579 3.960 0.008 0.000 0.296 204 G HA3 -0.385 3.579 3.960 0.008 0.000 0.296 204 G C 0.251 175.112 174.900 -0.066 0.000 1.040 204 G CA 0.715 45.781 45.100 -0.057 0.000 1.004 204 G HN 0.737 nan 8.290 nan 0.000 0.509 205 N N -0.677 117.992 118.700 -0.051 0.000 2.653 205 N HA -0.190 4.555 4.740 0.008 0.000 0.207 205 N C 1.723 177.201 175.510 -0.053 0.000 1.074 205 N CA 2.029 55.045 53.050 -0.057 0.000 0.951 205 N CB -0.061 38.393 38.487 -0.055 0.000 0.956 205 N HN 0.455 nan 8.380 nan 0.000 0.457 206 S N -1.342 114.328 115.700 -0.050 0.000 2.556 206 S HA 0.048 4.523 4.470 0.008 0.000 0.216 206 S C -0.482 174.082 174.600 -0.061 0.000 0.970 206 S CA -0.476 57.700 58.200 -0.041 0.000 0.912 206 S CB -0.083 63.108 63.200 -0.015 0.000 0.790 206 S HN 0.517 nan 8.310 nan 0.000 0.504 207 D N 0.288 120.637 120.400 -0.084 0.000 2.308 207 D HA 0.654 5.298 4.640 0.008 0.000 0.242 207 D C 0.390 176.624 176.300 -0.109 0.000 1.059 207 D CA -0.276 53.664 54.000 -0.101 0.000 0.830 207 D CB 1.719 42.444 40.800 -0.125 0.000 1.161 207 D HN 0.053 nan 8.370 nan 0.000 0.494 208 A N 2.884 125.641 122.820 -0.105 0.000 2.014 208 A HA 0.044 4.369 4.320 0.008 0.000 0.210 208 A C 1.966 179.463 177.584 -0.145 0.000 1.188 208 A CA 0.764 52.732 52.037 -0.115 0.000 0.731 208 A CB -0.323 18.622 19.000 -0.091 0.000 0.858 208 A HN 0.515 nan 8.150 nan 0.000 0.464 209 S N -0.180 115.439 115.700 -0.135 0.000 2.344 209 S HA -0.066 4.409 4.470 0.008 0.000 0.217 209 S C 1.468 175.944 174.600 -0.206 0.000 1.033 209 S CA 1.744 59.858 58.200 -0.143 0.000 1.017 209 S CB -0.370 62.767 63.200 -0.104 0.000 0.941 209 S HN 0.769 nan 8.310 nan 0.000 0.430 213 F N 1.210 120.779 119.950 -0.635 0.000 2.604 213 F HA 0.372 4.904 4.527 0.008 0.000 0.298 213 F C 0.385 175.878 175.800 -0.512 0.000 1.131 213 F CA 0.577 58.038 58.000 -0.899 0.000 1.457 213 F CB 0.095 38.675 39.000 -0.700 0.000 1.095 213 F HN -0.138 nan 8.300 nan 0.000 0.574 214 S N 1.913 117.376 115.700 -0.395 0.000 2.835 214 S HA 0.466 4.941 4.470 0.008 0.000 0.286 214 S C -0.578 173.396 174.600 -1.044 0.000 1.194 214 S CA -0.601 57.113 58.200 -0.809 0.000 1.031 214 S CB -0.640 62.311 63.200 -0.414 0.000 1.216 214 S HN 0.532 nan 8.310 nan 0.000 0.502 215 N N -0.389 117.512 118.700 -1.331 0.000 4.455 215 N HA 0.312 5.057 4.740 0.008 0.000 0.204 215 N C 0.279 175.667 175.510 -0.202 0.000 1.182 215 N CA -0.533 52.124 53.050 -0.655 0.000 0.916 215 N CB 0.024 38.322 38.487 -0.315 0.000 1.543 215 N HN 0.134 nan 8.380 nan 0.000 0.536 216 A N 0.744 123.560 122.820 -0.008 0.000 1.884 216 A HA -0.316 4.009 4.320 0.008 0.000 0.219 216 A C 1.672 179.232 177.584 -0.040 0.000 1.197 216 A CA 2.663 54.708 52.037 0.014 0.000 0.637 216 A CB -1.334 17.555 19.000 -0.186 0.000 0.827 216 A HN 0.924 nan 8.150 nan 0.000 0.450 217 D N -2.275 117.995 120.400 -0.216 0.000 2.127 217 D HA -0.251 4.394 4.640 0.008 0.000 0.190 217 D C 1.789 178.184 176.300 0.159 0.000 1.000 217 D CA 2.008 56.018 54.000 0.016 0.000 0.839 217 D CB -0.293 40.562 40.800 0.091 0.000 0.955 217 D HN 0.536 nan 8.370 nan 0.000 0.446 218 Y N 0.766 121.096 120.300 0.049 0.000 2.070 218 Y HA -0.241 4.314 4.550 0.008 0.000 0.280 218 Y C 2.218 178.199 175.900 0.135 0.000 1.148 218 Y CA 2.253 60.403 58.100 0.082 0.000 1.125 218 Y CB -0.901 37.577 38.460 0.030 0.000 0.975 218 Y HN 0.069 nan 8.280 nan 0.000 0.492 219 A N -0.382 122.582 122.820 0.240 0.000 1.884 219 A HA -0.270 4.055 4.320 0.008 0.000 0.219 219 A C 2.368 180.029 177.584 0.129 0.000 1.197 219 A CA 2.754 54.931 52.037 0.235 0.000 0.637 219 A CB -1.530 17.665 19.000 0.324 0.000 0.827 219 A HN 0.385 nan 8.150 nan 0.000 0.450 220 V N -0.274 119.719 119.914 0.132 0.000 2.237 220 V HA -0.254 3.871 4.120 0.008 0.000 0.245 220 V C 2.806 178.932 176.094 0.054 0.000 1.046 220 V CA 2.419 64.790 62.300 0.118 0.000 1.007 220 V CB -1.056 30.898 31.823 0.219 0.000 0.638 220 V HN 0.598 nan 8.190 nan 0.000 0.445 221 S N -1.102 114.622 115.700 0.039 0.000 2.372 221 S HA -0.297 4.178 4.470 0.008 0.000 0.227 221 S C 1.868 176.444 174.600 -0.041 0.000 1.044 221 S CA 2.313 60.506 58.200 -0.011 0.000 1.050 221 S CB -0.571 62.614 63.200 -0.025 0.000 0.901 221 S HN 0.620 nan 8.310 nan 0.000 0.447 222 Y N 2.166 122.293 120.300 -0.289 0.000 2.053 222 Y HA -0.180 4.375 4.550 0.008 0.000 0.277 222 Y C 2.390 178.212 175.900 -0.130 0.000 1.159 222 Y CA 1.400 59.337 58.100 -0.272 0.000 1.125 222 Y CB -0.596 37.646 38.460 -0.364 0.000 0.969 222 Y HN 0.144 nan 8.280 nan 0.000 0.492 223 M N -0.514 119.020 119.600 -0.110 0.000 2.144 223 M HA -0.259 4.226 4.480 0.008 0.000 0.260 223 M C 2.279 178.490 176.300 -0.147 0.000 1.067 223 M CA 1.554 56.758 55.300 -0.160 0.000 1.095 223 M CB -1.284 31.278 32.600 -0.065 0.000 1.365 223 M HN 0.371 nan 8.290 nan 0.000 0.406 224 L N -1.083 120.083 121.223 -0.095 0.000 2.056 224 L HA -0.190 4.154 4.340 0.008 0.000 0.207 224 L C 2.829 179.641 176.870 -0.098 0.000 1.078 224 L CA 0.890 55.684 54.840 -0.075 0.000 0.749 224 L CB -0.709 41.324 42.059 -0.043 0.000 0.901 224 L HN 0.255 nan 8.230 nan 0.000 0.433 225 R N 0.647 121.075 120.500 -0.120 0.000 2.073 225 R HA -0.135 4.210 4.340 0.008 0.000 0.234 225 R C 2.109 178.308 176.300 -0.168 0.000 1.134 225 R CA 1.512 57.542 56.100 -0.117 0.000 0.952 225 R CB -0.726 29.519 30.300 -0.091 0.000 0.850 225 R HN 0.194 nan 8.270 nan 0.000 0.433 226 L N -0.365 120.684 121.223 -0.290 0.000 2.261 226 L HA -0.059 4.286 4.340 0.008 0.000 0.216 226 L C 1.566 178.339 176.870 -0.162 0.000 1.114 226 L CA 2.181 56.855 54.840 -0.276 0.000 0.777 226 L CB -0.952 40.876 42.059 -0.385 0.000 0.910 226 L HN 0.638 nan 8.230 nan 0.000 0.440 227 G N -2.754 105.966 108.800 -0.132 0.000 2.260 227 G HA2 -0.109 3.856 3.960 0.008 0.000 0.179 227 G HA3 -0.109 3.856 3.960 0.008 0.000 0.179 227 G C 0.503 175.356 174.900 -0.079 0.000 1.002 227 G CA -0.044 45.001 45.100 -0.092 0.000 0.677 227 G HN 0.628 nan 8.290 nan 0.000 0.486 228 A N 1.880 124.649 122.820 -0.085 0.000 2.450 228 A HA 0.643 4.968 4.320 0.008 0.000 0.255 228 A C -1.449 176.108 177.584 -0.045 0.000 1.096 228 A CA -0.496 51.503 52.037 -0.064 0.000 0.778 228 A CB 0.202 19.163 19.000 -0.066 0.000 1.031 228 A HN 0.246 nan 8.150 nan 0.000 0.494 229 P HA 0.297 nan 4.420 nan 0.000 0.284 229 P C 0.727 178.023 177.300 -0.006 0.000 1.253 229 P CA 0.183 63.270 63.100 -0.021 0.000 0.800 229 P CB 1.599 33.288 31.700 -0.019 0.000 0.961 230 A N 4.786 127.603 122.820 -0.005 0.000 1.903 230 A HA -0.277 4.048 4.320 0.008 0.000 0.219 230 A C 1.627 179.224 177.584 0.022 0.000 1.191 230 A CA 2.522 54.563 52.037 0.006 0.000 0.638 230 A CB -1.913 17.087 19.000 0.001 0.000 0.823 230 A HN 0.785 nan 8.150 nan 0.000 0.451 231 N N -1.495 117.215 118.700 0.016 0.000 2.567 231 N HA -0.005 4.740 4.740 0.008 0.000 0.195 231 N C 0.932 176.465 175.510 0.038 0.000 1.242 231 N CA 1.117 54.180 53.050 0.022 0.000 0.884 231 N CB 0.009 38.499 38.487 0.005 0.000 1.007 231 N HN 0.562 nan 8.380 nan 0.000 0.450 232 K N -0.593 119.836 120.400 0.047 0.000 2.464 232 K HA 0.249 4.574 4.320 0.008 0.000 0.206 232 K C -0.142 176.517 176.600 0.099 0.000 1.186 232 K CA -0.269 56.067 56.287 0.082 0.000 0.990 232 K CB 0.720 33.256 32.500 0.061 0.000 1.003 232 K HN 0.139 nan 8.250 nan 0.000 0.562 233 L N 2.403 123.665 121.223 0.065 0.000 2.367 233 L HA 0.177 4.522 4.340 0.008 0.000 0.275 233 L C -0.588 176.327 176.870 0.074 0.000 1.129 233 L CA -0.330 54.549 54.840 0.065 0.000 0.839 233 L CB 1.171 43.254 42.059 0.040 0.000 1.133 233 L HN -0.199 nan 8.230 nan 0.000 0.453 234 V N 5.368 125.336 119.914 0.090 0.000 2.483 234 V HA 0.303 4.428 4.120 0.008 0.000 0.297 234 V C -0.004 176.146 176.094 0.093 0.000 1.027 234 V CA -0.483 61.864 62.300 0.078 0.000 0.855 234 V CB 1.822 33.690 31.823 0.075 0.000 0.995 234 V HN 0.737 nan 8.190 nan 0.000 0.424 235 M N 3.789 123.442 119.600 0.087 0.000 2.146 235 M HA 0.548 5.033 4.480 0.008 0.000 0.357 235 M C 0.704 177.074 176.300 0.117 0.000 1.261 235 M CA -0.151 55.207 55.300 0.096 0.000 1.106 235 M CB 0.788 33.456 32.600 0.113 0.000 1.612 235 M HN 0.826 nan 8.290 nan 0.000 0.470 236 G N 6.416 115.282 108.800 0.111 0.000 2.361 236 G HA2 0.461 4.426 3.960 0.008 0.000 0.260 236 G HA3 0.461 4.426 3.960 0.008 0.000 0.260 236 G C -0.675 174.388 174.900 0.272 0.000 1.261 236 G CA -0.500 44.721 45.100 0.202 0.000 0.897 236 G HN 0.791 nan 8.290 nan 0.000 0.499 237 I N 4.806 125.569 120.570 0.321 0.000 2.474 237 I HA 0.356 4.531 4.170 0.008 0.000 0.294 237 I C -2.028 174.247 176.117 0.262 0.000 1.005 237 I CA -2.338 59.108 61.300 0.243 0.000 1.113 237 I CB 3.157 41.230 38.000 0.122 0.000 1.289 237 I HN 0.342 nan 8.210 nan 0.000 0.436 238 P HA 0.220 nan 4.420 nan 0.000 0.282 238 P C -0.249 177.001 177.300 -0.084 0.000 1.259 238 P CA -0.324 62.697 63.100 -0.132 0.000 0.826 238 P CB 2.125 33.511 31.700 -0.522 0.000 1.064 239 T N 0.663 115.227 114.554 0.018 0.000 3.170 239 T HA 0.338 4.693 4.350 0.008 0.000 0.288 239 T C -0.155 174.629 174.700 0.140 0.000 0.992 239 T CA -0.212 61.914 62.100 0.044 0.000 0.909 239 T CB -0.559 68.374 68.868 0.108 0.000 1.133 239 T HN 0.408 nan 8.240 nan 0.000 0.530 240 F N -0.772 119.200 119.950 0.036 0.000 2.631 240 F HA 0.912 5.444 4.527 0.007 0.000 0.328 240 F C 0.055 175.868 175.800 0.022 0.000 1.067 240 F CA -1.701 56.302 58.000 0.006 0.000 0.969 240 F CB 0.692 39.670 39.000 -0.036 0.000 1.332 240 F HN -0.106 nan 8.300 nan 0.000 0.490 241 G N 0.669 109.529 108.800 0.100 0.000 2.482 241 G HA2 0.605 4.570 3.960 0.008 0.000 0.317 241 G HA3 0.605 4.570 3.960 0.008 0.000 0.317 241 G C -1.877 172.975 174.900 -0.080 0.000 1.241 241 G CA -1.256 43.833 45.100 -0.017 0.000 0.967 241 G HN 0.784 nan 8.290 nan 0.000 0.482 242 R N 0.286 120.642 120.500 -0.240 0.000 2.346 242 R HA 0.566 4.911 4.340 0.008 0.000 0.311 242 R C 0.244 176.316 176.300 -0.381 0.000 0.983 242 R CA -0.205 55.706 56.100 -0.314 0.000 0.880 242 R CB 1.176 31.241 30.300 -0.391 0.000 1.100 242 R HN 0.679 nan 8.270 nan 0.000 0.453 243 S N 2.638 118.062 115.700 -0.459 0.000 2.568 243 S HA 0.711 5.185 4.470 0.008 0.000 0.302 243 S C -0.846 173.418 174.600 -0.559 0.000 1.082 243 S CA -0.732 57.218 58.200 -0.416 0.000 1.009 243 S CB 1.211 64.271 63.200 -0.232 0.000 1.069 243 S HN 0.313 nan 8.310 nan 0.000 0.500 244 F N -0.176 119.887 119.950 0.189 0.000 2.588 244 F HA 0.545 5.076 4.527 0.007 0.000 0.314 244 F C 0.300 176.195 175.800 0.158 0.000 1.069 244 F CA -0.793 57.303 58.000 0.161 0.000 0.931 244 F CB 2.235 41.325 39.000 0.149 0.000 1.260 244 F HN 0.502 nan 8.300 nan 0.000 0.465 245 T N 3.724 118.469 114.554 0.318 0.000 2.753 245 T HA 0.489 4.844 4.350 0.008 0.000 0.297 245 T C 0.227 175.040 174.700 0.188 0.000 0.981 245 T CA -0.500 61.731 62.100 0.219 0.000 0.956 245 T CB 0.179 69.138 68.868 0.153 0.000 0.936 245 T HN 0.303 nan 8.240 nan 0.000 0.463 246 L N 1.916 123.249 121.223 0.183 0.000 2.473 246 L HA 0.327 4.672 4.340 0.008 0.000 0.265 246 L C 1.178 178.090 176.870 0.069 0.000 1.243 246 L CA -0.216 54.689 54.840 0.108 0.000 0.822 246 L CB 0.224 42.361 42.059 0.131 0.000 1.101 246 L HN 0.734 nan 8.230 nan 0.000 0.507 247 A N 0.570 123.406 122.820 0.027 0.000 2.605 247 A HA 0.482 4.807 4.320 0.008 0.000 0.292 247 A C 0.025 177.617 177.584 0.012 0.000 1.055 247 A CA 0.428 52.476 52.037 0.019 0.000 0.969 247 A CB 0.195 19.195 19.000 -0.001 0.000 1.236 247 A HN 0.702 nan 8.150 nan 0.000 0.534 248 S N -2.541 113.172 115.700 0.022 0.000 2.656 248 S HA 0.290 4.765 4.470 0.008 0.000 0.265 248 S C 0.435 175.059 174.600 0.041 0.000 1.110 248 S CA 0.406 58.619 58.200 0.021 0.000 0.821 248 S CB 0.146 63.346 63.200 0.000 0.000 1.099 248 S HN 0.313 nan 8.310 nan 0.000 0.471 249 S N 0.123 115.847 115.700 0.041 0.000 2.481 249 S HA 0.084 4.558 4.470 0.008 0.000 0.231 249 S C 0.747 175.387 174.600 0.066 0.000 0.996 249 S CA 0.590 58.826 58.200 0.059 0.000 0.942 249 S CB -0.502 62.727 63.200 0.049 0.000 0.768 249 S HN 0.684 nan 8.310 nan 0.000 0.520 250 K N 1.367 121.791 120.400 0.039 0.000 2.401 250 K HA 0.123 4.448 4.320 0.008 0.000 0.278 250 K C 0.514 177.144 176.600 0.050 0.000 1.018 250 K CA 0.515 56.821 56.287 0.031 0.000 0.981 250 K CB 0.442 32.935 32.500 -0.011 0.000 0.933 250 K HN -0.090 nan 8.250 nan 0.000 0.477 251 T N 2.183 116.794 114.554 0.096 0.000 2.986 251 T HA 0.009 4.364 4.350 0.008 0.000 0.264 251 T C -0.455 174.359 174.700 0.190 0.000 0.964 251 T CA -0.240 61.980 62.100 0.201 0.000 0.895 251 T CB 0.078 69.163 68.868 0.362 0.000 1.163 251 T HN 0.813 nan 8.240 nan 0.000 0.517 252 D N 1.513 121.967 120.400 0.090 0.000 2.478 252 D HA 0.253 4.898 4.640 0.008 0.000 0.269 252 D C 0.539 176.831 176.300 -0.013 0.000 1.232 252 D CA -0.444 53.613 54.000 0.095 0.000 1.059 252 D CB 0.549 41.399 40.800 0.083 0.000 1.104 252 D HN 0.138 nan 8.370 nan 0.000 0.566 253 V N -3.452 116.495 119.914 0.055 0.000 2.681 253 V HA 0.335 4.460 4.120 0.008 0.000 0.306 253 V C 1.466 177.498 176.094 -0.102 0.000 1.077 253 V CA 0.498 62.782 62.300 -0.026 0.000 1.224 253 V CB -0.432 31.401 31.823 0.016 0.000 0.879 253 V HN 1.130 nan 8.190 nan 0.000 0.494 254 G N 2.271 110.964 108.800 -0.178 0.000 2.241 254 G HA2 -0.056 3.909 3.960 0.008 0.000 0.244 254 G HA3 -0.056 3.909 3.960 0.008 0.000 0.244 254 G C 0.700 175.480 174.900 -0.200 0.000 0.998 254 G CA 0.028 45.027 45.100 -0.169 0.000 0.621 254 G HN 2.390 nan 8.290 nan 0.000 0.519 255 A N 2.182 124.863 122.820 -0.231 0.000 2.603 255 A HA 0.465 4.790 4.320 0.008 0.000 0.235 255 A C -0.918 176.514 177.584 -0.254 0.000 1.035 255 A CA 0.658 52.563 52.037 -0.220 0.000 0.755 255 A CB -0.034 18.823 19.000 -0.238 0.000 0.954 255 A HN 0.465 nan 8.150 nan 0.000 0.511 256 P HA 0.351 nan 4.420 nan 0.000 0.276 256 P C -0.737 176.470 177.300 -0.155 0.000 1.230 256 P CA 0.226 63.233 63.100 -0.156 0.000 0.776 256 P CB 0.724 32.365 31.700 -0.098 0.000 0.888 257 I N 2.108 122.583 120.570 -0.158 0.000 2.493 257 I HA 0.145 4.320 4.170 0.008 0.000 0.298 257 I C 1.603 177.706 176.117 -0.024 0.000 0.998 257 I CA -0.359 60.876 61.300 -0.108 0.000 1.137 257 I CB 2.014 39.898 38.000 -0.194 0.000 1.310 257 I HN 0.355 nan 8.210 nan 0.000 0.445 258 S N 2.831 118.550 115.700 0.031 0.000 2.517 258 S HA 0.492 4.967 4.470 0.008 0.000 0.214 258 S C 0.520 175.164 174.600 0.074 0.000 0.991 258 S CA 0.273 58.499 58.200 0.044 0.000 0.906 258 S CB 0.456 63.685 63.200 0.048 0.000 0.789 258 S HN 1.006 nan 8.310 nan 0.000 0.513 259 G N 0.576 109.448 108.800 0.120 0.000 2.327 259 G HA2 0.427 4.391 3.960 0.008 0.000 0.291 259 G HA3 0.427 4.391 3.960 0.008 0.000 0.291 259 G C -3.534 171.497 174.900 0.219 0.000 1.290 259 G CA -0.767 44.421 45.100 0.147 0.000 0.857 259 G HN 0.134 nan 8.290 nan 0.000 0.520 260 P HA 0.437 nan 4.420 nan 0.000 0.282 260 P C 0.619 177.982 177.300 0.105 0.000 1.286 260 P CA 0.358 63.538 63.100 0.133 0.000 0.777 260 P CB 0.439 32.179 31.700 0.067 0.000 1.184 261 G N -0.243 108.574 108.800 0.029 0.000 2.477 261 G HA2 0.510 4.475 3.960 0.008 0.000 0.304 261 G HA3 0.510 4.475 3.960 0.008 0.000 0.304 261 G C -0.043 174.877 174.900 0.033 0.000 1.175 261 G CA -0.650 44.475 45.100 0.042 0.000 0.907 261 G HN 0.570 nan 8.290 nan 0.000 0.509 262 I N -0.945 119.656 120.570 0.051 0.000 2.720 262 I HA 0.383 4.557 4.170 0.008 0.000 0.287 262 I C -2.427 173.706 176.117 0.027 0.000 1.090 262 I CA -1.763 59.565 61.300 0.045 0.000 1.384 262 I CB 0.521 38.557 38.000 0.059 0.000 1.420 262 I HN 0.102 nan 8.210 nan 0.000 0.575 263 P HA 0.167 nan 4.420 nan 0.000 0.269 263 P C -0.006 177.310 177.300 0.026 0.000 1.217 263 P CA -0.012 63.100 63.100 0.020 0.000 0.783 263 P CB 0.389 32.104 31.700 0.026 0.000 0.898 264 G N 1.092 109.909 108.800 0.028 0.000 2.415 264 G HA2 0.077 4.042 3.960 0.008 0.000 0.269 264 G HA3 0.077 4.042 3.960 0.008 0.000 0.269 264 G C 0.788 175.718 174.900 0.049 0.000 1.209 264 G CA -0.467 44.663 45.100 0.049 0.000 0.835 264 G HN 0.427 nan 8.290 nan 0.000 0.534 265 R N 1.135 121.635 120.500 0.000 0.000 2.159 265 R HA -0.086 4.259 4.340 0.008 0.000 0.237 265 R C 1.050 177.212 176.300 -0.231 0.000 1.131 265 R CA 1.461 57.459 56.100 -0.170 0.000 0.982 265 R CB -0.063 30.035 30.300 -0.337 0.000 0.868 265 R HN 0.670 nan 8.270 nan 0.000 0.453 266 F N -2.752 117.279 119.950 0.134 0.000 2.557 266 F HA 0.110 4.643 4.527 0.010 0.000 0.278 266 F C 2.412 178.299 175.800 0.145 0.000 1.051 266 F CA 0.215 58.315 58.000 0.166 0.000 1.357 266 F CB -0.398 38.753 39.000 0.251 0.000 1.104 266 F HN -0.167 nan 8.300 nan 0.000 0.654 267 T N -0.088 114.653 114.554 0.313 0.000 2.915 267 T HA -0.106 4.248 4.350 0.008 0.000 0.269 267 T C 0.583 175.366 174.700 0.138 0.000 1.071 267 T CA 0.699 62.910 62.100 0.185 0.000 1.132 267 T CB -0.409 68.507 68.868 0.079 0.000 0.878 267 T HN 0.063 nan 8.240 nan 0.000 0.479 268 K N 1.947 122.415 120.400 0.112 0.000 3.777 268 K HA -0.189 4.136 4.320 0.008 0.000 0.276 268 K C -0.279 176.355 176.600 0.057 0.000 0.877 268 K CA 0.474 56.807 56.287 0.077 0.000 0.724 268 K CB -0.974 31.579 32.500 0.088 0.000 1.589 268 K HN 0.549 nan 8.250 nan 0.000 0.444 269 E N 0.992 121.213 120.200 0.036 0.000 2.397 269 E HA 0.133 4.488 4.350 0.008 0.000 0.293 269 E C -1.135 175.463 176.600 -0.004 0.000 0.930 269 E CA -0.751 55.658 56.400 0.015 0.000 0.793 269 E CB 1.260 30.965 29.700 0.008 0.000 1.259 269 E HN 0.122 nan 8.360 nan 0.000 0.406 270 K N 0.929 121.328 120.400 -0.002 0.000 2.414 270 K HA 0.216 4.541 4.320 0.008 0.000 0.272 270 K C 0.902 177.481 176.600 -0.036 0.000 0.993 270 K CA 1.218 57.501 56.287 -0.007 0.000 0.964 270 K CB 0.418 32.925 32.500 0.012 0.000 0.925 270 K HN 0.815 nan 8.250 nan 0.000 0.487 271 G N 1.580 110.346 108.800 -0.057 0.000 2.175 271 G HA2 -0.254 3.711 3.960 0.008 0.000 0.265 271 G HA3 -0.254 3.711 3.960 0.008 0.000 0.265 271 G C 0.084 174.897 174.900 -0.146 0.000 0.979 271 G CA 0.141 45.167 45.100 -0.122 0.000 0.663 271 G HN 0.447 nan 8.290 nan 0.000 0.533 272 I N -0.217 120.292 120.570 -0.103 0.000 2.828 272 I HA 0.679 4.854 4.170 0.008 0.000 0.302 272 I C -0.117 175.957 176.117 -0.071 0.000 1.101 272 I CA -0.859 60.391 61.300 -0.084 0.000 1.031 272 I CB 2.038 39.979 38.000 -0.099 0.000 1.231 272 I HN -0.013 nan 8.210 nan 0.000 0.427 273 L N 3.379 124.575 121.223 -0.046 0.000 2.543 273 L HA 0.482 4.827 4.340 0.008 0.000 0.265 273 L C 0.022 176.844 176.870 -0.080 0.000 0.945 273 L CA -0.579 54.207 54.840 -0.089 0.000 0.869 273 L CB 2.087 44.047 42.059 -0.166 0.000 1.294 273 L HN 0.709 nan 8.230 nan 0.000 0.405 274 A N 1.525 124.215 122.820 -0.217 0.000 2.386 274 A HA 0.077 4.402 4.320 0.008 0.000 0.246 274 A C 0.407 177.804 177.584 -0.311 0.000 1.089 274 A CA 0.314 52.134 52.037 -0.361 0.000 0.790 274 A CB 0.110 18.521 19.000 -0.983 0.000 1.042 274 A HN 0.762 nan 8.150 nan 0.000 0.497 275 Y N 1.221 121.343 120.300 -0.296 0.000 2.200 275 Y HA -0.261 4.294 4.550 0.008 0.000 0.290 275 Y C 2.048 177.841 175.900 -0.177 0.000 1.137 275 Y CA 2.574 60.578 58.100 -0.159 0.000 1.163 275 Y CB -0.769 37.682 38.460 -0.016 0.000 0.988 275 Y HN 0.806 nan 8.280 nan 0.000 0.518 276 Y N -0.653 119.491 120.300 -0.260 0.000 2.403 276 Y HA -0.069 4.486 4.550 0.008 0.000 0.291 276 Y C 1.792 177.443 175.900 -0.416 0.000 1.143 276 Y CA 1.129 58.939 58.100 -0.484 0.000 1.257 276 Y CB -1.250 36.733 38.460 -0.795 0.000 0.984 276 Y HN 0.201 nan 8.280 nan 0.000 0.550 277 E N 0.782 120.770 120.200 -0.353 0.000 2.112 277 E HA -0.043 4.312 4.350 0.008 0.000 0.190 277 E C 2.107 178.664 176.600 -0.071 0.000 0.979 277 E CA 1.113 57.460 56.400 -0.088 0.000 0.814 277 E CB -0.164 29.456 29.700 -0.132 0.000 0.762 277 E HN 0.546 nan 8.360 nan 0.000 0.460 278 I N 0.890 121.329 120.570 -0.219 0.000 2.361 278 I HA -0.294 3.881 4.170 0.008 0.000 0.251 278 I C 2.333 178.307 176.117 -0.239 0.000 1.133 278 I CA 0.521 61.663 61.300 -0.263 0.000 1.413 278 I CB -0.271 37.514 38.000 -0.357 0.000 1.073 278 I HN 0.235 nan 8.210 nan 0.000 0.424 279 c N 0.540 118.944 118.600 -0.327 0.000 2.432 279 c HA -0.199 4.376 4.570 0.008 0.000 0.277 279 c C 2.605 176.588 174.090 -0.178 0.000 1.249 279 c CA 1.427 57.582 56.329 -0.290 0.000 1.725 279 c CB -0.929 41.418 42.510 -0.272 0.000 2.028 279 c HN 0.563 nan 8.230 nan 0.000 0.477 280 D N -0.340 120.069 120.400 0.015 0.000 2.097 280 D HA -0.165 4.479 4.640 0.008 0.000 0.197 280 D C 1.887 178.227 176.300 0.068 0.000 0.984 280 D CA 1.034 55.115 54.000 0.135 0.000 0.826 280 D CB -0.373 40.594 40.800 0.278 0.000 0.973 280 D HN 0.463 nan 8.370 nan 0.000 0.460 281 F N 0.454 120.354 119.950 -0.083 0.000 2.120 281 F HA -0.208 4.323 4.527 0.007 0.000 0.300 281 F C 1.805 177.517 175.800 -0.146 0.000 1.095 281 F CA 0.991 58.932 58.000 -0.098 0.000 1.249 281 F CB -0.225 38.691 39.000 -0.140 0.000 0.995 281 F HN 0.009 nan 8.300 nan 0.000 0.480 282 L N 0.474 121.647 121.223 -0.084 0.000 2.263 282 L HA -0.229 4.116 4.340 0.008 0.000 0.216 282 L C 0.774 177.485 176.870 -0.266 0.000 1.111 282 L CA 1.212 55.934 54.840 -0.196 0.000 0.773 282 L CB -1.759 40.163 42.059 -0.228 0.000 0.906 282 L HN 0.139 nan 8.230 nan 0.000 0.439 283 H N 0.274 119.257 119.070 -0.144 0.000 3.145 283 H HA 0.309 4.869 4.556 0.007 0.000 0.263 283 H C 1.495 176.716 175.328 -0.179 0.000 1.057 283 H CA 0.710 56.682 56.048 -0.126 0.000 1.477 283 H CB -0.147 29.566 29.762 -0.083 0.000 1.529 283 H HN 0.303 nan 8.280 nan 0.000 0.508 284 G N 2.270 111.050 108.800 -0.034 0.000 2.175 284 G HA2 -0.208 3.757 3.960 0.008 0.000 0.244 284 G HA3 -0.208 3.757 3.960 0.008 0.000 0.244 284 G C 0.427 175.234 174.900 -0.155 0.000 0.982 284 G CA 0.040 45.089 45.100 -0.085 0.000 0.641 284 G HN 0.894 nan 8.290 nan 0.000 0.527 285 A N -0.216 122.477 122.820 -0.212 0.000 2.295 285 A HA 0.848 5.173 4.320 0.008 0.000 0.318 285 A C 0.451 177.946 177.584 -0.149 0.000 1.134 285 A CA 0.569 52.464 52.037 -0.236 0.000 0.827 285 A CB 0.913 19.706 19.000 -0.345 0.000 1.136 285 A HN 0.678 nan 8.150 nan 0.000 0.493 286 T N 1.610 116.076 114.554 -0.146 0.000 2.875 286 T HA 0.570 4.925 4.350 0.008 0.000 0.284 286 T C 0.308 174.768 174.700 -0.400 0.000 0.995 286 T CA 0.076 62.038 62.100 -0.230 0.000 1.060 286 T CB 1.007 69.757 68.868 -0.197 0.000 0.967 286 T HN 0.918 nan 8.240 nan 0.000 0.476 287 T N 0.956 115.235 114.554 -0.457 0.000 2.829 287 T HA 0.636 4.991 4.350 0.008 0.000 0.280 287 T C -0.937 173.362 174.700 -0.669 0.000 0.999 287 T CA -0.875 60.944 62.100 -0.467 0.000 0.983 287 T CB 1.090 69.848 68.868 -0.184 0.000 0.968 287 T HN 0.565 nan 8.240 nan 0.000 0.446 288 H N 1.353 120.079 119.070 -0.573 0.000 2.908 288 H HA 0.726 5.287 4.556 0.007 0.000 0.350 288 H C -0.540 174.369 175.328 -0.698 0.000 1.217 288 H CA -1.092 54.522 56.048 -0.723 0.000 1.168 288 H CB 2.039 31.045 29.762 -1.261 0.000 1.891 288 H HN 0.761 nan 8.280 nan 0.000 0.566 289 R N 1.366 121.667 120.500 -0.332 0.000 2.585 289 R HA 0.182 4.526 4.340 0.008 0.000 0.288 289 R C -1.474 174.796 176.300 -0.050 0.000 1.194 289 R CA -0.564 55.406 56.100 -0.216 0.000 1.006 289 R CB 0.487 30.719 30.300 -0.113 0.000 1.229 289 R HN 0.239 nan 8.270 nan 0.000 0.412 290 F N 5.201 125.257 119.950 0.178 0.000 2.519 290 F HA 0.028 4.559 4.527 0.008 0.000 0.381 290 F C 1.913 177.756 175.800 0.072 0.000 1.076 290 F CA 0.068 58.159 58.000 0.151 0.000 1.095 290 F CB 0.520 39.608 39.000 0.146 0.000 1.046 290 F HN 0.567 nan 8.300 nan 0.000 0.559 291 R N 0.614 121.251 120.500 0.229 0.000 2.081 291 R HA -0.136 4.209 4.340 0.008 0.000 0.235 291 R C 1.329 177.710 176.300 0.136 0.000 1.131 291 R CA 1.665 57.847 56.100 0.138 0.000 0.960 291 R CB -0.503 29.856 30.300 0.099 0.000 0.856 291 R HN 0.351 nan 8.270 nan 0.000 0.436 292 D N 1.062 121.545 120.400 0.138 0.000 2.103 292 D HA -0.183 4.462 4.640 0.008 0.000 0.190 292 D C 1.948 178.334 176.300 0.143 0.000 0.997 292 D CA 1.821 55.876 54.000 0.093 0.000 0.833 292 D CB -0.224 40.606 40.800 0.050 0.000 0.961 292 D HN 0.493 nan 8.370 nan 0.000 0.447 293 Q N -0.248 119.627 119.800 0.125 0.000 2.425 293 Q HA 0.103 4.448 4.340 0.008 0.000 0.204 293 Q C -0.239 175.789 176.000 0.046 0.000 0.933 293 Q CA -0.004 55.843 55.803 0.074 0.000 0.939 293 Q CB 0.266 28.962 28.738 -0.070 0.000 1.044 293 Q HN 0.258 nan 8.270 nan 0.000 0.513 294 Q N -0.399 119.465 119.800 0.106 0.000 2.459 294 Q HA -0.139 4.205 4.340 0.008 0.000 0.322 294 Q C -1.009 174.965 176.000 -0.043 0.000 1.427 294 Q CA 0.603 56.437 55.803 0.052 0.000 0.861 294 Q CB -2.403 26.377 28.738 0.069 0.000 1.137 294 Q HN 0.279 nan 8.270 nan 0.000 0.394 295 V N -3.717 116.179 119.914 -0.029 0.000 2.969 295 V HA 0.814 4.939 4.120 0.008 0.000 0.304 295 V C -2.637 173.431 176.094 -0.044 0.000 1.192 295 V CA -2.093 60.120 62.300 -0.144 0.000 0.962 295 V CB 2.442 33.943 31.823 -0.538 0.000 1.045 295 V HN 0.064 nan 8.190 nan 0.000 0.428 296 P HA 0.604 nan 4.420 nan 0.000 0.283 296 P C -1.840 175.290 177.300 -0.284 0.000 1.271 296 P CA -0.312 62.592 63.100 -0.327 0.000 0.841 296 P CB 1.713 33.071 31.700 -0.571 0.000 1.122 297 Y N -1.723 118.387 120.300 -0.316 0.000 2.571 297 Y HA 0.816 5.370 4.550 0.007 0.000 0.341 297 Y C -1.915 173.891 175.900 -0.158 0.000 1.076 297 Y CA -1.401 56.519 58.100 -0.299 0.000 1.029 297 Y CB 0.918 38.991 38.460 -0.644 0.000 1.308 297 Y HN 0.640 nan 8.280 nan 0.000 0.461 298 A N 1.414 124.200 122.820 -0.058 0.000 2.498 298 A HA 0.923 5.248 4.320 0.008 0.000 0.298 298 A C -1.147 176.449 177.584 0.021 0.000 1.075 298 A CA -0.580 51.420 52.037 -0.062 0.000 0.714 298 A CB 1.599 20.655 19.000 0.093 0.000 1.299 298 A HN 1.020 nan 8.150 nan 0.000 0.407 299 T N 0.255 114.874 114.554 0.107 0.000 2.909 299 T HA 0.771 5.126 4.350 0.008 0.000 0.299 299 T C -0.839 173.962 174.700 0.168 0.000 1.073 299 T CA -0.835 61.416 62.100 0.252 0.000 0.999 299 T CB 1.845 70.924 68.868 0.352 0.000 1.098 299 T HN 0.733 nan 8.240 nan 0.000 0.477 300 K N 1.207 121.725 120.400 0.195 0.000 2.606 300 K HA 0.480 4.805 4.320 0.008 0.000 0.259 300 K C 0.472 177.127 176.600 0.091 0.000 1.001 300 K CA 0.259 56.553 56.287 0.011 0.000 0.881 300 K CB 1.024 33.321 32.500 -0.339 0.000 1.288 300 K HN 1.168 nan 8.250 nan 0.000 0.452 301 G N 3.905 112.750 108.800 0.075 0.000 2.531 301 G HA2 -0.365 3.600 3.960 0.008 0.000 0.274 301 G HA3 -0.365 3.600 3.960 0.008 0.000 0.274 301 G C -0.051 174.935 174.900 0.142 0.000 1.159 301 G CA 0.480 45.636 45.100 0.093 0.000 0.969 301 G HN 0.835 nan 8.290 nan 0.000 0.554 302 N N 1.060 119.851 118.700 0.151 0.000 2.279 302 N HA 0.202 4.947 4.740 0.008 0.000 0.226 302 N C 0.073 175.718 175.510 0.225 0.000 1.126 302 N CA 0.293 53.445 53.050 0.170 0.000 0.846 302 N CB 0.606 39.170 38.487 0.129 0.000 1.050 302 N HN 0.617 nan 8.380 nan 0.000 0.502 303 Q N 0.349 120.315 119.800 0.277 0.000 2.322 303 Q HA 0.240 4.585 4.340 0.008 0.000 0.265 303 Q C -1.486 174.775 176.000 0.436 0.000 0.985 303 Q CA -0.305 55.699 55.803 0.335 0.000 0.849 303 Q CB 1.958 30.903 28.738 0.346 0.000 1.274 303 Q HN 0.436 nan 8.270 nan 0.000 0.449 304 W N 3.466 124.908 121.300 0.237 0.000 2.471 304 W HA 0.529 5.193 4.660 0.006 0.000 0.318 304 W C -1.330 175.305 176.519 0.193 0.000 1.034 304 W CA -0.555 56.956 57.345 0.276 0.000 1.224 304 W CB 1.129 30.765 29.460 0.292 0.000 1.335 304 W HN 0.275 nan 8.180 nan 0.000 0.452 305 V N 5.998 125.782 119.914 -0.216 0.000 2.448 305 V HA 0.715 4.840 4.120 0.008 0.000 0.295 305 V C 0.029 175.900 176.094 -0.372 0.000 1.025 305 V CA -0.963 61.162 62.300 -0.291 0.000 0.859 305 V CB 1.145 32.656 31.823 -0.520 0.000 0.988 305 V HN 0.665 nan 8.190 nan 0.000 0.431 306 A N 5.647 128.344 122.820 -0.204 0.000 2.276 306 A HA 0.904 5.229 4.320 0.008 0.000 0.316 306 A C -0.841 176.733 177.584 -0.017 0.000 1.229 306 A CA -0.288 51.617 52.037 -0.220 0.000 0.851 306 A CB 0.488 19.414 19.000 -0.124 0.000 1.165 306 A HN 1.145 nan 8.150 nan 0.000 0.513 307 Y N -0.431 119.783 120.300 -0.143 0.000 2.900 307 Y HA 0.742 5.297 4.550 0.008 0.000 0.318 307 Y C -1.345 174.629 175.900 0.124 0.000 1.457 307 Y CA -1.707 56.396 58.100 0.005 0.000 1.082 307 Y CB 0.850 39.306 38.460 -0.007 0.000 1.419 307 Y HN 0.432 nan 8.280 nan 0.000 0.459 308 D N 1.662 122.120 120.400 0.097 0.000 2.629 308 D HA 0.235 4.880 4.640 0.008 0.000 0.250 308 D C -1.468 174.837 176.300 0.008 0.000 1.126 308 D CA -0.267 53.703 54.000 -0.049 0.000 0.852 308 D CB 2.132 42.896 40.800 -0.061 0.000 1.335 308 D HN 0.686 nan 8.370 nan 0.000 0.518 309 D N 0.578 120.955 120.400 -0.038 0.000 2.494 309 D HA 0.077 4.722 4.640 0.008 0.000 0.259 309 D C 0.977 177.261 176.300 -0.025 0.000 1.109 309 D CA -0.442 53.598 54.000 0.065 0.000 1.040 309 D CB 1.083 41.978 40.800 0.157 0.000 1.175 309 D HN 0.165 nan 8.370 nan 0.000 0.584 310 Q N -0.731 119.085 119.800 0.027 0.000 2.197 310 Q HA -0.239 4.105 4.340 0.008 0.000 0.207 310 Q C 1.632 177.635 176.000 0.006 0.000 0.984 310 Q CA 2.184 57.997 55.803 0.017 0.000 0.869 310 Q CB 0.026 28.803 28.738 0.066 0.000 0.906 310 Q HN 0.736 nan 8.270 nan 0.000 0.426 311 E N -0.770 119.434 120.200 0.007 0.000 2.364 311 E HA -0.056 4.299 4.350 0.008 0.000 0.196 311 E C 1.778 178.366 176.600 -0.020 0.000 0.990 311 E CA 0.788 57.188 56.400 -0.000 0.000 0.886 311 E CB 0.074 29.779 29.700 0.010 0.000 0.866 311 E HN 0.187 nan 8.360 nan 0.000 0.493 312 S N 0.025 115.698 115.700 -0.044 0.000 2.428 312 S HA -0.040 4.435 4.470 0.008 0.000 0.230 312 S C 1.992 176.555 174.600 -0.062 0.000 1.014 312 S CA 0.709 58.869 58.200 -0.066 0.000 0.957 312 S CB -0.007 63.129 63.200 -0.107 0.000 0.784 312 S HN 0.154 nan 8.310 nan 0.000 0.499 313 V N 1.842 121.725 119.914 -0.052 0.000 2.407 313 V HA 0.010 4.135 4.120 0.008 0.000 0.245 313 V C 2.611 178.691 176.094 -0.023 0.000 1.041 313 V CA 1.505 63.780 62.300 -0.042 0.000 1.040 313 V CB -0.482 31.310 31.823 -0.052 0.000 0.671 313 V HN 0.466 nan 8.190 nan 0.000 0.455 314 K N -0.107 120.285 120.400 -0.014 0.000 2.280 314 K HA -0.171 4.154 4.320 0.008 0.000 0.202 314 K C 1.956 178.557 176.600 0.001 0.000 1.047 314 K CA 1.185 57.470 56.287 -0.003 0.000 0.942 314 K CB -0.181 32.322 32.500 0.006 0.000 0.739 314 K HN 0.472 nan 8.250 nan 0.000 0.457 315 N N 0.783 119.480 118.700 -0.004 0.000 2.305 315 N HA -0.074 4.671 4.740 0.008 0.000 0.179 315 N C 1.380 176.895 175.510 0.008 0.000 1.019 315 N CA 0.749 53.804 53.050 0.009 0.000 0.869 315 N CB 0.280 38.766 38.487 -0.002 0.000 1.000 315 N HN 0.079 nan 8.380 nan 0.000 0.431 316 K N 0.807 121.189 120.400 -0.030 0.000 2.057 316 K HA -0.027 4.298 4.320 0.008 0.000 0.207 316 K C 2.075 178.701 176.600 0.043 0.000 1.049 316 K CA 1.233 57.498 56.287 -0.037 0.000 0.931 316 K CB -0.093 32.373 32.500 -0.057 0.000 0.714 316 K HN 0.135 nan 8.250 nan 0.000 0.440 317 A N 1.279 124.106 122.820 0.011 0.000 1.902 317 A HA -0.194 4.130 4.320 0.008 0.000 0.217 317 A C 2.081 179.648 177.584 -0.028 0.000 1.181 317 A CA 1.512 53.539 52.037 -0.016 0.000 0.623 317 A CB -0.428 18.552 19.000 -0.033 0.000 0.818 317 A HN 0.206 nan 8.150 nan 0.000 0.443 318 R N -2.169 118.336 120.500 0.008 0.000 2.092 318 R HA -0.146 4.199 4.340 0.008 0.000 0.231 318 R C 2.044 178.378 176.300 0.056 0.000 1.119 318 R CA 1.603 57.712 56.100 0.015 0.000 0.970 318 R CB -0.423 29.901 30.300 0.038 0.000 0.864 318 R HN 0.677 nan 8.270 nan 0.000 0.440 319 Y N 1.454 121.733 120.300 -0.035 0.000 2.089 319 Y HA -0.276 4.279 4.550 0.008 0.000 0.282 319 Y C 2.054 177.938 175.900 -0.026 0.000 1.139 319 Y CA 1.982 60.073 58.100 -0.016 0.000 1.123 319 Y CB -0.586 37.840 38.460 -0.056 0.000 0.980 319 Y HN 0.113 nan 8.280 nan 0.000 0.493 320 L N 0.529 121.789 121.223 0.060 0.000 2.034 320 L HA -0.363 3.982 4.340 0.008 0.000 0.217 320 L C 2.147 178.926 176.870 -0.151 0.000 1.077 320 L CA 2.510 57.321 54.840 -0.049 0.000 0.769 320 L CB -0.531 41.541 42.059 0.021 0.000 0.890 320 L HN 0.314 nan 8.230 nan 0.000 0.435 321 K N -0.102 120.193 120.400 -0.174 0.000 2.025 321 K HA -0.111 4.214 4.320 0.008 0.000 0.207 321 K C 1.887 178.451 176.600 -0.060 0.000 1.049 321 K CA 1.595 57.781 56.287 -0.168 0.000 0.933 321 K CB -0.221 32.151 32.500 -0.213 0.000 0.714 321 K HN 0.414 nan 8.250 nan 0.000 0.438 322 N N 0.892 119.538 118.700 -0.090 0.000 2.289 322 N HA -0.135 4.609 4.740 0.008 0.000 0.184 322 N C 1.217 176.654 175.510 -0.121 0.000 1.016 322 N CA 1.077 54.081 53.050 -0.077 0.000 0.872 322 N CB -0.009 38.442 38.487 -0.061 0.000 0.973 322 N HN 0.148 nan 8.380 nan 0.000 0.433 323 R N 0.790 121.152 120.500 -0.231 0.000 2.334 323 R HA 0.158 4.503 4.340 0.008 0.000 0.220 323 R C -0.161 176.079 176.300 -0.100 0.000 0.917 323 R CA -0.025 55.942 56.100 -0.221 0.000 1.073 323 R CB 0.159 30.209 30.300 -0.416 0.000 1.056 323 R HN 0.228 nan 8.270 nan 0.000 0.506 324 Q N 0.637 120.415 119.800 -0.036 0.000 2.468 324 Q HA -0.200 4.145 4.340 0.008 0.000 0.289 324 Q C -0.616 175.432 176.000 0.080 0.000 1.299 324 Q CA 0.504 56.342 55.803 0.058 0.000 0.838 324 Q CB -1.753 27.005 28.738 0.034 0.000 1.195 324 Q HN 0.399 nan 8.270 nan 0.000 0.456 325 L N -1.323 119.945 121.223 0.075 0.000 2.479 325 L HA 0.376 4.721 4.340 0.008 0.000 0.249 325 L C 1.719 178.694 176.870 0.174 0.000 1.178 325 L CA 0.330 55.219 54.840 0.082 0.000 0.811 325 L CB 0.147 42.233 42.059 0.044 0.000 1.187 325 L HN 0.268 nan 8.230 nan 0.000 0.480 326 A N 0.347 123.239 122.820 0.119 0.000 1.969 326 A HA 0.298 4.623 4.320 0.008 0.000 0.218 326 A C 0.941 178.636 177.584 0.184 0.000 1.169 326 A CA 1.516 53.624 52.037 0.119 0.000 0.635 326 A CB -0.388 18.640 19.000 0.046 0.000 0.810 326 A HN 0.964 nan 8.150 nan 0.000 0.445 327 G N -3.196 105.676 108.800 0.121 0.000 2.336 327 G HA2 0.592 4.557 3.960 0.008 0.000 0.286 327 G HA3 0.592 4.557 3.960 0.008 0.000 0.286 327 G C -1.129 173.783 174.900 0.019 0.000 1.269 327 G CA -0.041 45.105 45.100 0.077 0.000 0.873 327 G HN 1.184 nan 8.290 nan 0.000 0.494 328 A N -0.364 122.461 122.820 0.008 0.000 2.380 328 A HA 0.842 5.167 4.320 0.008 0.000 0.315 328 A C -0.349 177.269 177.584 0.057 0.000 1.101 328 A CA -0.537 51.522 52.037 0.036 0.000 0.771 328 A CB 1.904 20.918 19.000 0.024 0.000 1.287 328 A HN 1.269 nan 8.150 nan 0.000 0.436 329 M N 2.663 122.338 119.600 0.126 0.000 2.311 329 M HA 0.583 5.068 4.480 0.008 0.000 0.325 329 M C -2.003 174.458 176.300 0.269 0.000 1.061 329 M CA -0.513 54.911 55.300 0.206 0.000 0.957 329 M CB 1.376 34.158 32.600 0.303 0.000 1.646 329 M HN 0.379 nan 8.290 nan 0.000 0.434 330 V N 5.863 125.940 119.914 0.271 0.000 2.378 330 V HA 0.295 4.420 4.120 0.008 0.000 0.288 330 V C -0.701 175.602 176.094 0.348 0.000 1.016 330 V CA -0.716 61.739 62.300 0.259 0.000 0.840 330 V CB 1.651 33.550 31.823 0.127 0.000 0.994 330 V HN 0.885 nan 8.190 nan 0.000 0.431 331 W N 6.557 127.986 121.300 0.215 0.000 2.388 331 W HA 0.533 5.197 4.660 0.007 0.000 0.308 331 W C 0.362 176.941 176.519 0.100 0.000 1.263 331 W CA 0.197 57.637 57.345 0.158 0.000 1.286 331 W CB 0.712 30.191 29.460 0.032 0.000 1.294 331 W HN 0.951 nan 8.180 nan 0.000 0.493 332 A N 5.609 127.946 122.820 -0.805 0.000 1.614 332 A HA -0.262 4.063 4.320 0.008 0.000 0.247 332 A C 0.237 177.676 177.584 -0.241 0.000 1.191 332 A CA 0.478 52.066 52.037 -0.749 0.000 0.602 332 A CB -1.423 17.015 19.000 -0.936 0.000 1.425 332 A HN 0.865 nan 8.150 nan 0.000 0.217 333 L N 1.198 122.335 121.223 -0.143 0.000 2.275 333 L HA -0.095 4.250 4.340 0.008 0.000 0.215 333 L C 2.122 179.104 176.870 0.187 0.000 1.119 333 L CA 1.868 56.774 54.840 0.109 0.000 0.790 333 L CB -0.304 41.811 42.059 0.094 0.000 0.919 333 L HN 0.980 nan 8.230 nan 0.000 0.443 334 D N -0.773 119.556 120.400 -0.118 0.000 2.347 334 D HA -0.123 4.522 4.640 0.008 0.000 0.213 334 D C 1.881 178.189 176.300 0.013 0.000 0.985 334 D CA 0.612 54.458 54.000 -0.258 0.000 0.879 334 D CB -0.079 40.380 40.800 -0.568 0.000 0.919 334 D HN 0.281 nan 8.370 nan 0.000 0.526 335 L N -0.388 120.846 121.223 0.018 0.000 2.529 335 L HA 0.169 4.514 4.340 0.008 0.000 0.223 335 L C 1.048 178.035 176.870 0.194 0.000 1.113 335 L CA -0.116 54.766 54.840 0.071 0.000 0.861 335 L CB -0.103 41.978 42.059 0.037 0.000 1.012 335 L HN 0.101 nan 8.230 nan 0.000 0.461 336 D N 0.243 120.824 120.400 0.301 0.000 2.433 336 D HA -0.034 4.611 4.640 0.008 0.000 0.255 336 D C -0.344 176.219 176.300 0.439 0.000 1.226 336 D CA -0.194 54.030 54.000 0.373 0.000 1.015 336 D CB 1.097 42.143 40.800 0.410 0.000 1.091 336 D HN -0.169 nan 8.370 nan 0.000 0.527 337 D N 0.463 121.065 120.400 0.336 0.000 2.619 337 D HA 0.021 4.666 4.640 0.008 0.000 0.224 337 D C 1.055 177.223 176.300 -0.220 0.000 1.133 337 D CA -0.367 53.683 54.000 0.084 0.000 1.017 337 D CB -0.974 39.899 40.800 0.121 0.000 1.077 337 D HN 0.304 nan 8.370 nan 0.000 0.503 338 F N 0.776 120.496 119.950 -0.385 0.000 2.269 338 F HA 0.017 4.549 4.527 0.008 0.000 0.301 338 F C 1.801 177.241 175.800 -0.600 0.000 1.082 338 F CA 0.564 57.994 58.000 -0.950 0.000 1.360 338 F CB -0.405 38.230 39.000 -0.610 0.000 1.041 338 F HN 0.055 nan 8.300 nan 0.000 0.512 339 R N 0.485 120.468 120.500 -0.861 0.000 2.100 339 R HA 0.197 4.542 4.340 0.008 0.000 0.220 339 R C 1.841 177.973 176.300 -0.279 0.000 1.091 339 R CA 0.812 56.614 56.100 -0.496 0.000 0.986 339 R CB -0.650 29.330 30.300 -0.533 0.000 0.888 339 R HN 0.546 nan 8.270 nan 0.000 0.444 340 G N 0.766 109.426 108.800 -0.234 0.000 2.143 340 G HA2 -0.276 3.689 3.960 0.008 0.000 0.249 340 G HA3 -0.276 3.689 3.960 0.008 0.000 0.249 340 G C 0.671 175.529 174.900 -0.069 0.000 0.981 340 G CA 0.785 45.827 45.100 -0.097 0.000 0.665 340 G HN 0.474 nan 8.290 nan 0.000 0.528 341 T N -3.349 111.142 114.554 -0.106 0.000 3.176 341 T HA 0.599 4.953 4.350 0.008 0.000 0.263 341 T C 1.306 175.852 174.700 -0.257 0.000 1.021 341 T CA 0.453 62.443 62.100 -0.184 0.000 0.905 341 T CB -0.149 68.547 68.868 -0.287 0.000 1.057 341 T HN 0.187 nan 8.240 nan 0.000 0.558 342 F N 0.512 120.374 119.950 -0.147 0.000 2.637 342 F HA 0.391 4.922 4.527 0.007 0.000 0.284 342 F C 1.007 176.765 175.800 -0.071 0.000 1.105 342 F CA -0.741 57.198 58.000 -0.102 0.000 1.356 342 F CB 0.677 39.606 39.000 -0.118 0.000 1.096 342 F HN 0.212 nan 8.300 nan 0.000 0.616 343 c N 1.624 120.286 118.600 0.104 0.000 2.185 343 c HA 0.632 5.207 4.570 0.008 0.000 0.357 343 c C 1.500 175.616 174.090 0.042 0.000 1.053 343 c CA -0.596 55.750 56.329 0.029 0.000 1.552 343 c CB -0.957 41.549 42.510 -0.007 0.000 1.679 343 c HN 0.855 nan 8.230 nan 0.000 0.453 344 G N 3.410 112.240 108.800 0.049 0.000 2.699 344 G HA2 -0.331 3.634 3.960 0.008 0.000 0.351 344 G HA3 -0.331 3.634 3.960 0.008 0.000 0.351 344 G C 0.419 175.340 174.900 0.034 0.000 1.191 344 G CA 0.949 46.079 45.100 0.049 0.000 0.953 344 G HN 0.946 nan 8.290 nan 0.000 0.557 345 Q N 0.765 120.590 119.800 0.042 0.000 2.380 345 Q HA 0.037 4.381 4.340 0.008 0.000 0.338 345 Q C 0.504 176.522 176.000 0.029 0.000 1.193 345 Q CA 0.985 56.810 55.803 0.038 0.000 1.023 345 Q CB 0.132 28.901 28.738 0.052 0.000 1.252 345 Q HN 0.513 nan 8.270 nan 0.000 0.422 346 N N 0.315 119.028 118.700 0.022 0.000 2.449 346 N HA 0.140 4.885 4.740 0.008 0.000 0.191 346 N C -0.425 175.098 175.510 0.022 0.000 1.161 346 N CA 0.091 53.147 53.050 0.011 0.000 0.863 346 N CB 0.133 38.624 38.487 0.006 0.000 0.980 346 N HN 0.462 nan 8.380 nan 0.000 0.458 347 L N -0.420 120.828 121.223 0.042 0.000 2.436 347 L HA 0.192 4.537 4.340 0.008 0.000 0.265 347 L C 0.384 177.289 176.870 0.058 0.000 1.168 347 L CA 0.050 54.927 54.840 0.062 0.000 0.815 347 L CB 0.952 43.062 42.059 0.085 0.000 1.109 347 L HN -0.046 nan 8.230 nan 0.000 0.462 348 T N 2.941 117.543 114.554 0.079 0.000 2.794 348 T HA 0.373 4.728 4.350 0.008 0.000 0.280 348 T C -0.432 174.383 174.700 0.192 0.000 0.987 348 T CA -0.102 62.023 62.100 0.042 0.000 0.993 348 T CB 0.057 68.947 68.868 0.038 0.000 0.939 348 T HN 0.427 nan 8.240 nan 0.000 0.449 349 F N 4.238 124.264 119.950 0.127 0.000 2.985 349 F HA -0.147 4.385 4.527 0.008 0.000 0.303 349 F C -1.259 174.610 175.800 0.116 0.000 0.976 349 F CA 0.126 58.209 58.000 0.138 0.000 1.013 349 F CB -1.473 37.597 39.000 0.115 0.000 1.060 349 F HN 0.523 nan 8.300 nan 0.000 0.780 350 P HA -0.238 nan 4.420 nan 0.000 0.216 350 P C 1.855 179.240 177.300 0.142 0.000 1.157 350 P CA 1.593 64.814 63.100 0.200 0.000 0.880 350 P CB 0.325 32.174 31.700 0.248 0.000 0.791 351 L N -0.498 120.785 121.223 0.101 0.000 2.023 351 L HA -0.056 4.289 4.340 0.008 0.000 0.205 351 L C 2.717 179.611 176.870 0.039 0.000 1.073 351 L CA 2.149 56.980 54.840 -0.014 0.000 0.745 351 L CB -1.822 40.130 42.059 -0.178 0.000 0.900 351 L HN -0.038 nan 8.230 nan 0.000 0.435 352 T N -1.108 113.504 114.554 0.096 0.000 2.833 352 T HA -0.139 4.216 4.350 0.008 0.000 0.269 352 T C 1.957 176.686 174.700 0.048 0.000 1.054 352 T CA 1.434 63.570 62.100 0.061 0.000 1.135 352 T CB -0.281 68.609 68.868 0.036 0.000 0.869 352 T HN 0.528 nan 8.240 nan 0.000 0.466 353 S N 1.563 117.315 115.700 0.087 0.000 2.436 353 S HA 0.190 4.665 4.470 0.008 0.000 0.228 353 S C 2.395 177.027 174.600 0.055 0.000 1.014 353 S CA 0.572 58.816 58.200 0.073 0.000 0.950 353 S CB -0.413 62.855 63.200 0.113 0.000 0.784 353 S HN 0.483 nan 8.310 nan 0.000 0.504 354 A N 1.705 124.556 122.820 0.052 0.000 1.933 354 A HA 0.082 4.407 4.320 0.008 0.000 0.218 354 A C 2.346 179.942 177.584 0.019 0.000 1.175 354 A CA 1.535 53.593 52.037 0.035 0.000 0.628 354 A CB -1.012 18.004 19.000 0.028 0.000 0.814 354 A HN 0.414 nan 8.150 nan 0.000 0.444 355 V N 0.201 120.124 119.914 0.014 0.000 2.358 355 V HA -0.237 3.888 4.120 0.008 0.000 0.246 355 V C 2.526 178.619 176.094 -0.001 0.000 1.047 355 V CA 2.277 64.578 62.300 0.002 0.000 1.035 355 V CB -0.584 31.242 31.823 0.006 0.000 0.658 355 V HN 0.672 nan 8.190 nan 0.000 0.452 356 K N -0.215 120.192 120.400 0.012 0.000 2.147 356 K HA -0.237 4.088 4.320 0.008 0.000 0.205 356 K C 1.773 178.386 176.600 0.022 0.000 1.049 356 K CA 1.853 58.151 56.287 0.018 0.000 0.936 356 K CB -0.176 32.339 32.500 0.024 0.000 0.722 356 K HN 0.437 nan 8.250 nan 0.000 0.446 357 D N 0.192 120.605 120.400 0.023 0.000 2.084 357 D HA -0.144 4.500 4.640 0.008 0.000 0.194 357 D C 1.911 178.220 176.300 0.015 0.000 0.990 357 D CA 1.248 55.263 54.000 0.024 0.000 0.826 357 D CB -0.239 40.578 40.800 0.027 0.000 0.971 357 D HN -0.004 nan 8.370 nan 0.000 0.453 358 V N 0.680 120.594 119.914 0.002 0.000 2.407 358 V HA -0.202 3.923 4.120 0.008 0.000 0.248 358 V C 2.378 178.450 176.094 -0.037 0.000 1.055 358 V CA 1.002 63.293 62.300 -0.015 0.000 1.049 358 V CB -0.331 31.476 31.823 -0.026 0.000 0.662 358 V HN 0.150 nan 8.190 nan 0.000 0.455 359 L N 0.329 121.524 121.223 -0.048 0.000 2.141 359 L HA 0.037 4.382 4.340 0.008 0.000 0.209 359 L C 2.327 179.233 176.870 0.060 0.000 1.094 359 L CA 1.964 56.760 54.840 -0.074 0.000 0.763 359 L CB -0.973 41.053 42.059 -0.055 0.000 0.908 359 L HN 0.305 nan 8.230 nan 0.000 0.437 360 A N -0.364 122.490 122.820 0.056 0.000 2.251 360 A HA -0.020 4.305 4.320 0.008 0.000 0.209 360 A C 1.759 179.384 177.584 0.067 0.000 1.187 360 A CA 0.190 52.272 52.037 0.075 0.000 0.823 360 A CB -0.563 18.469 19.000 0.054 0.000 0.846 360 A HN 0.533 nan 8.150 nan 0.000 0.486 361 R N -1.152 119.383 120.500 0.057 0.000 2.515 361 R HA 0.534 4.878 4.340 0.008 0.000 0.294 361 R C 0.082 176.423 176.300 0.067 0.000 1.021 361 R CA 0.204 56.334 56.100 0.051 0.000 1.081 361 R CB -0.624 29.696 30.300 0.033 0.000 1.263 361 R HN 0.236 nan 8.270 nan 0.000 0.557 362 V N 0.000 119.982 119.914 0.113 0.000 2.409 362 V HA 0.000 4.125 4.120 0.008 0.000 0.244 362 V CA 0.000 62.388 62.300 0.146 0.000 1.235 362 V CB 0.000 31.873 31.823 0.083 0.000 1.184 362 V HN 0.000 nan 8.190 nan 0.000 0.556