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 2vhz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVGIPTETK NNEFRVAITP AGVAELTRRG HEVLIQAGAG EGSAITDADF DATA SEQUENCE KAAGAQLVGT ADQVWADADL LLKVKEPIAA EYGRLRHGQI LFTFLHLAAS DATA SEQUENCE RACTDALLDS GTTSIAYETV QTADGALPLL APMSEVAGRL AAQVGAYHLM DATA SEQUENCE RTQGGRGVLM GGVPGVEPAD VVVIGAGTAG YNAARIANGM GATVTVLDIN DATA SEQUENCE IDKLRQLDAE FCGRIHTRYS SAYELEGAVK RADLVIGAVL VPGAKAPKLV DATA SEQUENCE SNSLVAHMKP GAVLVDIAID QGGCFEGSRP TTYDHPTFAV HDTLFYCVAN DATA SEQUENCE MPASVPKTST YALTNATMPY VLELADHGWR AACRSNPALA KGLSTHEGAL DATA SEQUENCE LSERVATDLG VPFTEPASVL A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.373 176.300 0.121 0.000 1.140 1 M CA 0.000 55.406 55.300 0.176 0.000 0.988 1 M CB 0.000 32.651 32.600 0.086 0.000 1.302 2 R N 1.011 121.537 120.500 0.043 0.000 2.221 2 R HA 0.664 5.011 4.340 0.011 0.000 0.327 2 R C -1.236 175.043 176.300 -0.035 0.000 1.033 2 R CA -0.660 55.445 56.100 0.009 0.000 0.887 2 R CB 1.480 31.781 30.300 0.001 0.000 1.057 2 R HN 0.452 nan 8.270 nan 0.000 0.455 3 V N 2.672 122.555 119.914 -0.053 0.000 2.347 3 V HA 0.474 4.601 4.120 0.011 0.000 0.280 3 V C 0.564 176.592 176.094 -0.111 0.000 1.021 3 V CA -0.767 61.478 62.300 -0.092 0.000 0.847 3 V CB 1.623 33.384 31.823 -0.103 0.000 0.990 3 V HN 0.934 nan 8.190 nan 0.000 0.444 4 G N 4.348 113.059 108.800 -0.148 0.000 2.388 4 G HA2 0.748 4.714 3.960 0.011 0.000 0.330 4 G HA3 0.748 4.714 3.960 0.011 0.000 0.330 4 G C -1.169 173.587 174.900 -0.239 0.000 1.142 4 G CA -0.483 44.502 45.100 -0.192 0.000 0.908 4 G HN 0.562 nan 8.290 nan 0.000 0.473 5 I N 3.768 124.196 120.570 -0.236 0.000 2.476 5 I HA 0.330 4.507 4.170 0.011 0.000 0.281 5 I C -2.186 173.811 176.117 -0.200 0.000 1.040 5 I CA -1.889 59.272 61.300 -0.231 0.000 1.094 5 I CB 2.662 40.522 38.000 -0.234 0.000 1.219 5 I HN 0.284 nan 8.210 nan 0.000 0.450 6 P HA 0.295 nan 4.420 nan 0.000 0.280 6 P C -0.464 176.832 177.300 -0.007 0.000 1.272 6 P CA -0.432 62.623 63.100 -0.076 0.000 0.819 6 P CB 0.753 32.434 31.700 -0.031 0.000 1.122 7 T N 1.593 116.174 114.554 0.045 0.000 2.901 7 T HA 0.094 4.450 4.350 0.011 0.000 0.301 7 T C 0.411 175.154 174.700 0.072 0.000 1.012 7 T CA -0.142 61.994 62.100 0.059 0.000 1.135 7 T CB -0.054 68.853 68.868 0.065 0.000 0.936 7 T HN 0.306 nan 8.240 nan 0.000 0.539 8 E N 2.116 122.350 120.200 0.057 0.000 2.398 8 E HA 0.102 4.458 4.350 0.011 0.000 0.263 8 E C 1.103 177.717 176.600 0.024 0.000 1.046 8 E CA 0.147 56.579 56.400 0.052 0.000 0.908 8 E CB 0.918 30.643 29.700 0.042 0.000 0.963 8 E HN 0.848 nan 8.360 nan 0.000 0.431 9 T N -1.337 113.233 114.554 0.027 0.000 2.975 9 T HA 0.146 4.503 4.350 0.011 0.000 0.261 9 T C 0.690 175.376 174.700 -0.023 0.000 0.984 9 T CA -0.350 61.750 62.100 0.000 0.000 0.911 9 T CB 0.541 69.418 68.868 0.014 0.000 1.127 9 T HN 0.087 nan 8.240 nan 0.000 0.514 10 K N 2.433 122.826 120.400 -0.012 0.000 2.336 10 K HA 0.132 4.458 4.320 0.011 0.000 0.262 10 K C 0.203 176.774 176.600 -0.049 0.000 0.992 10 K CA -0.166 56.111 56.287 -0.016 0.000 0.927 10 K CB 0.220 32.728 32.500 0.012 0.000 0.956 10 K HN 0.268 nan 8.250 nan 0.000 0.495 11 N N 1.487 120.167 118.700 -0.033 0.000 2.359 11 N HA -0.137 4.610 4.740 0.011 0.000 0.261 11 N C -0.593 174.877 175.510 -0.067 0.000 1.267 11 N CA 0.657 53.684 53.050 -0.037 0.000 0.864 11 N CB -0.090 38.401 38.487 0.007 0.000 1.063 11 N HN 0.539 nan 8.380 nan 0.000 0.474 12 N N 0.041 118.624 118.700 -0.194 0.000 2.708 12 N HA -0.261 4.485 4.740 0.011 0.000 0.249 12 N C -1.349 173.795 175.510 -0.611 0.000 1.097 12 N CA 0.639 53.431 53.050 -0.430 0.000 0.710 12 N CB -0.631 37.845 38.487 -0.019 0.000 1.032 12 N HN 0.623 nan 8.380 nan 0.000 0.551 13 E N 0.116 120.042 120.200 -0.458 0.000 1.941 13 E HA 0.193 4.549 4.350 0.011 0.000 0.275 13 E C -0.126 176.275 176.600 -0.332 0.000 1.113 13 E CA 0.010 56.260 56.400 -0.251 0.000 0.878 13 E CB -0.183 29.473 29.700 -0.074 0.000 1.070 13 E HN 0.325 nan 8.360 nan 0.000 0.399 14 F N 2.373 122.351 119.950 0.046 0.000 2.776 14 F HA 0.244 4.777 4.527 0.010 0.000 0.300 14 F C 1.199 177.026 175.800 0.046 0.000 1.116 14 F CA -0.279 57.742 58.000 0.034 0.000 1.375 14 F CB 0.277 39.280 39.000 0.005 0.000 1.109 14 F HN 0.114 nan 8.300 nan 0.000 0.585 15 R N 0.242 120.854 120.500 0.187 0.000 2.726 15 R HA 0.421 4.768 4.340 0.011 0.000 0.272 15 R C -0.639 175.730 176.300 0.115 0.000 1.097 15 R CA -0.273 55.911 56.100 0.140 0.000 1.198 15 R CB 1.236 31.616 30.300 0.133 0.000 1.114 15 R HN -0.049 nan 8.270 nan 0.000 0.550 16 V N 0.057 120.024 119.914 0.089 0.000 3.007 16 V HA 0.457 4.583 4.120 0.011 0.000 0.311 16 V C -0.067 176.057 176.094 0.051 0.000 1.120 16 V CA -0.314 62.038 62.300 0.087 0.000 0.980 16 V CB 2.056 33.973 31.823 0.157 0.000 1.033 16 V HN 0.890 nan 8.190 nan 0.000 0.429 17 A N 5.478 128.317 122.820 0.032 0.000 2.238 17 A HA 0.476 4.802 4.320 0.011 0.000 0.208 17 A C 0.431 178.011 177.584 -0.008 0.000 1.177 17 A CA 0.703 52.749 52.037 0.015 0.000 0.804 17 A CB -0.409 18.598 19.000 0.013 0.000 0.823 17 A HN 0.811 nan 8.150 nan 0.000 0.482 18 I N -1.207 119.369 120.570 0.010 0.000 3.004 18 I HA 0.376 4.552 4.170 0.011 0.000 0.305 18 I C -0.491 175.722 176.117 0.160 0.000 1.312 18 I CA -0.507 60.813 61.300 0.034 0.000 0.992 18 I CB 2.418 40.407 38.000 -0.017 0.000 1.282 18 I HN 0.157 nan 8.210 nan 0.000 0.449 19 T N 1.402 116.040 114.554 0.141 0.000 2.940 19 T HA 0.543 4.899 4.350 0.011 0.000 0.288 19 T C -2.363 172.512 174.700 0.292 0.000 1.045 19 T CA -1.819 60.382 62.100 0.169 0.000 1.018 19 T CB 1.785 70.642 68.868 -0.019 0.000 1.151 19 T HN 0.285 nan 8.240 nan 0.000 0.529 20 P HA -0.132 nan 4.420 nan 0.000 0.216 20 P C 1.656 179.048 177.300 0.152 0.000 1.154 20 P CA 1.888 65.108 63.100 0.199 0.000 0.865 20 P CB -0.287 31.446 31.700 0.055 0.000 0.789 21 A N -0.472 122.425 122.820 0.127 0.000 1.902 21 A HA -0.093 4.233 4.320 0.011 0.000 0.217 21 A C 2.493 180.132 177.584 0.092 0.000 1.181 21 A CA 2.078 54.175 52.037 0.101 0.000 0.623 21 A CB -1.834 17.227 19.000 0.101 0.000 0.818 21 A HN 0.292 nan 8.150 nan 0.000 0.443 22 G N -0.622 108.237 108.800 0.097 0.000 2.408 22 G HA2 -0.081 3.886 3.960 0.011 0.000 0.217 22 G HA3 -0.081 3.886 3.960 0.011 0.000 0.217 22 G C 1.496 176.439 174.900 0.070 0.000 1.150 22 G CA 1.171 46.316 45.100 0.074 0.000 0.776 22 G HN 0.310 nan 8.290 nan 0.000 0.542 23 V N 1.615 121.586 119.914 0.095 0.000 2.295 23 V HA -0.162 3.964 4.120 0.011 0.000 0.246 23 V C 3.338 179.477 176.094 0.074 0.000 1.049 23 V CA 2.087 64.435 62.300 0.079 0.000 1.024 23 V CB -0.920 30.980 31.823 0.128 0.000 0.648 23 V HN 0.469 nan 8.190 nan 0.000 0.447 24 A N -0.118 122.751 122.820 0.082 0.000 1.902 24 A HA -0.262 4.065 4.320 0.011 0.000 0.217 24 A C 2.200 179.817 177.584 0.054 0.000 1.181 24 A CA 2.118 54.193 52.037 0.065 0.000 0.623 24 A CB -0.500 18.538 19.000 0.062 0.000 0.818 24 A HN 0.558 nan 8.150 nan 0.000 0.443 25 E N 0.114 120.348 120.200 0.056 0.000 2.106 25 E HA -0.071 4.286 4.350 0.011 0.000 0.192 25 E C 1.818 178.457 176.600 0.065 0.000 0.984 25 E CA 0.969 57.400 56.400 0.051 0.000 0.806 25 E CB -0.404 29.325 29.700 0.047 0.000 0.750 25 E HN 0.587 nan 8.360 nan 0.000 0.458 26 L N 0.344 121.611 121.223 0.073 0.000 2.046 26 L HA -0.172 4.174 4.340 0.011 0.000 0.208 26 L C 2.613 179.561 176.870 0.130 0.000 1.077 26 L CA 1.854 56.764 54.840 0.116 0.000 0.747 26 L CB -0.810 41.290 42.059 0.068 0.000 0.896 26 L HN 0.365 nan 8.230 nan 0.000 0.432 27 T N -2.995 111.604 114.554 0.074 0.000 2.857 27 T HA -0.232 4.125 4.350 0.011 0.000 0.266 27 T C 1.988 176.699 174.700 0.017 0.000 1.048 27 T CA 0.734 62.862 62.100 0.046 0.000 1.139 27 T CB -0.333 68.558 68.868 0.038 0.000 0.874 27 T HN 0.206 nan 8.240 nan 0.000 0.455 28 R N 1.212 121.726 120.500 0.023 0.000 2.139 28 R HA -0.004 4.342 4.340 0.011 0.000 0.243 28 R C 2.134 178.425 176.300 -0.015 0.000 1.145 28 R CA 1.108 57.212 56.100 0.007 0.000 0.976 28 R CB -0.087 30.222 30.300 0.016 0.000 0.866 28 R HN 0.411 nan 8.270 nan 0.000 0.449 29 R N -1.054 119.440 120.500 -0.010 0.000 2.356 29 R HA 0.113 4.459 4.340 0.011 0.000 0.234 29 R C 0.659 176.802 176.300 -0.262 0.000 0.929 29 R CA 0.520 56.576 56.100 -0.072 0.000 1.084 29 R CB 0.741 31.056 30.300 0.024 0.000 1.105 29 R HN 0.443 nan 8.270 nan 0.000 0.515 30 G N 1.006 109.683 108.800 -0.206 0.000 2.132 30 G HA2 -0.273 3.693 3.960 0.011 0.000 0.234 30 G HA3 -0.273 3.693 3.960 0.011 0.000 0.234 30 G C -0.359 174.350 174.900 -0.318 0.000 0.989 30 G CA -0.112 44.837 45.100 -0.252 0.000 0.676 30 G HN 0.491 nan 8.290 nan 0.000 0.522 31 H N -0.068 118.987 119.070 -0.025 0.000 2.483 31 H HA 0.586 5.149 4.556 0.011 0.000 0.338 31 H C 0.167 175.482 175.328 -0.021 0.000 1.152 31 H CA -0.319 55.713 56.048 -0.026 0.000 1.264 31 H CB 1.359 31.102 29.762 -0.031 0.000 1.510 31 H HN 0.283 nan 8.280 nan 0.000 0.530 32 E N 2.332 122.600 120.200 0.114 0.000 2.115 32 E HA 0.272 4.629 4.350 0.011 0.000 0.282 32 E C -1.189 175.427 176.600 0.027 0.000 0.987 32 E CA -0.628 55.801 56.400 0.048 0.000 0.797 32 E CB 0.692 30.409 29.700 0.030 0.000 1.086 32 E HN 0.282 nan 8.360 nan 0.000 0.397 33 V N 6.805 126.722 119.914 0.005 0.000 2.347 33 V HA 0.311 4.437 4.120 0.011 0.000 0.280 33 V C -0.140 175.916 176.094 -0.064 0.000 1.021 33 V CA -0.623 61.654 62.300 -0.038 0.000 0.847 33 V CB 0.926 32.724 31.823 -0.042 0.000 0.990 33 V HN 0.614 nan 8.190 nan 0.000 0.444 34 L N 6.656 127.826 121.223 -0.089 0.000 2.333 34 L HA 0.694 5.040 4.340 0.011 0.000 0.280 34 L C -0.657 176.126 176.870 -0.146 0.000 1.004 34 L CA -0.343 54.442 54.840 -0.092 0.000 0.820 34 L CB 1.739 43.757 42.059 -0.068 0.000 1.247 34 L HN 0.455 nan 8.230 nan 0.000 0.416 35 I N 2.354 122.834 120.570 -0.151 0.000 2.569 35 I HA 0.236 4.412 4.170 0.011 0.000 0.290 35 I C -0.341 175.712 176.117 -0.106 0.000 1.088 35 I CA -0.556 60.619 61.300 -0.209 0.000 1.047 35 I CB 2.427 40.171 38.000 -0.427 0.000 1.237 35 I HN 0.655 nan 8.210 nan 0.000 0.421 36 Q N 4.229 123.984 119.800 -0.076 0.000 2.289 36 Q HA 0.333 4.680 4.340 0.011 0.000 0.273 36 Q C 0.123 176.138 176.000 0.024 0.000 1.029 36 Q CA -0.401 55.397 55.803 -0.008 0.000 0.896 36 Q CB 1.101 29.849 28.738 0.016 0.000 1.182 36 Q HN 0.769 nan 8.270 nan 0.000 0.385 37 A N 3.475 126.321 122.820 0.043 0.000 2.580 37 A HA 0.326 4.653 4.320 0.011 0.000 0.244 37 A C 1.200 178.832 177.584 0.082 0.000 1.045 37 A CA 0.828 52.906 52.037 0.068 0.000 0.761 37 A CB -0.687 18.347 19.000 0.057 0.000 0.962 37 A HN 1.301 nan 8.150 nan 0.000 0.512 38 G N 1.009 109.876 108.800 0.112 0.000 2.195 38 G HA2 -0.005 3.962 3.960 0.011 0.000 0.246 38 G HA3 -0.005 3.962 3.960 0.011 0.000 0.246 38 G C 1.183 176.167 174.900 0.140 0.000 0.984 38 G CA 0.983 46.152 45.100 0.114 0.000 0.633 38 G HN 1.993 nan 8.290 nan 0.000 0.525 39 A N 0.272 123.186 122.820 0.156 0.000 1.972 39 A HA 0.394 4.720 4.320 0.011 0.000 0.219 39 A C 2.506 180.231 177.584 0.235 0.000 1.169 39 A CA 2.296 54.424 52.037 0.151 0.000 0.635 39 A CB -0.532 18.508 19.000 0.067 0.000 0.810 39 A HN 1.593 nan 8.150 nan 0.000 0.446 40 G N -1.233 107.786 108.800 0.365 0.000 2.986 40 G HA2 0.144 4.111 3.960 0.011 0.000 0.213 40 G HA3 0.144 4.111 3.960 0.011 0.000 0.213 40 G C 1.115 176.088 174.900 0.122 0.000 1.156 40 G CA 0.497 45.776 45.100 0.300 0.000 0.763 40 G HN 0.599 nan 8.290 nan 0.000 0.547 41 E N 0.578 120.855 120.200 0.130 0.000 2.110 41 E HA -0.070 4.286 4.350 0.011 0.000 0.193 41 E C 2.669 179.331 176.600 0.103 0.000 0.988 41 E CA 0.730 57.184 56.400 0.090 0.000 0.804 41 E CB -0.163 29.593 29.700 0.093 0.000 0.745 41 E HN 0.357 nan 8.360 nan 0.000 0.458 42 G N 0.481 109.393 108.800 0.187 0.000 2.450 42 G HA2 -0.244 3.722 3.960 0.011 0.000 0.220 42 G HA3 -0.244 3.722 3.960 0.011 0.000 0.220 42 G C 1.459 176.437 174.900 0.130 0.000 1.130 42 G CA 0.855 46.118 45.100 0.272 0.000 0.760 42 G HN 0.149 nan 8.290 nan 0.000 0.557 43 S N 0.060 115.827 115.700 0.111 0.000 2.572 43 S HA 0.494 4.970 4.470 0.011 0.000 0.228 43 S C 1.338 175.973 174.600 0.057 0.000 0.963 43 S CA 0.541 58.789 58.200 0.080 0.000 0.939 43 S CB 0.274 63.511 63.200 0.062 0.000 0.804 43 S HN 1.283 nan 8.310 nan 0.000 0.480 44 A N 0.981 123.816 122.820 0.023 0.000 2.832 44 A HA -0.203 4.124 4.320 0.011 0.000 0.280 44 A C 0.165 177.727 177.584 -0.037 0.000 1.464 44 A CA 0.625 52.660 52.037 -0.003 0.000 0.804 44 A CB -2.336 16.663 19.000 -0.003 0.000 1.020 44 A HN 0.539 nan 8.150 nan 0.000 0.563 45 I N 1.932 122.448 120.570 -0.089 0.000 2.306 45 I HA 0.310 4.487 4.170 0.011 0.000 0.288 45 I C 1.135 177.102 176.117 -0.250 0.000 1.036 45 I CA 0.257 61.397 61.300 -0.267 0.000 1.221 45 I CB 1.386 39.063 38.000 -0.539 0.000 1.385 45 I HN 0.485 nan 8.210 nan 0.000 0.472 46 T N 0.117 114.567 114.554 -0.174 0.000 2.828 46 T HA 0.116 4.473 4.350 0.011 0.000 0.290 46 T C 0.867 175.543 174.700 -0.040 0.000 1.019 46 T CA -0.589 61.469 62.100 -0.069 0.000 1.031 46 T CB 1.150 69.996 68.868 -0.036 0.000 1.001 46 T HN 0.430 nan 8.240 nan 0.000 0.531 47 D N 1.071 121.513 120.400 0.070 0.000 2.149 47 D HA -0.065 4.581 4.640 0.011 0.000 0.198 47 D C 2.313 178.683 176.300 0.116 0.000 0.990 47 D CA 1.701 55.793 54.000 0.152 0.000 0.839 47 D CB -0.773 40.098 40.800 0.119 0.000 0.948 47 D HN 0.758 nan 8.370 nan 0.000 0.460 48 A N 1.008 123.860 122.820 0.053 0.000 1.933 48 A HA -0.190 4.136 4.320 0.011 0.000 0.218 48 A C 1.802 179.402 177.584 0.026 0.000 1.175 48 A CA 1.649 53.709 52.037 0.039 0.000 0.628 48 A CB -0.338 18.673 19.000 0.019 0.000 0.814 48 A HN 0.045 nan 8.150 nan 0.000 0.444 49 D N -0.778 119.603 120.400 -0.032 0.000 2.117 49 D HA -0.113 4.534 4.640 0.011 0.000 0.197 49 D C 1.686 177.975 176.300 -0.019 0.000 0.987 49 D CA 1.089 55.041 54.000 -0.080 0.000 0.829 49 D CB -0.438 40.234 40.800 -0.212 0.000 0.961 49 D HN 0.602 nan 8.370 nan 0.000 0.460 50 F N 1.036 121.001 119.950 0.025 0.000 2.146 50 F HA -0.091 4.442 4.527 0.010 0.000 0.298 50 F C 2.531 178.343 175.800 0.019 0.000 1.096 50 F CA 0.576 58.589 58.000 0.020 0.000 1.275 50 F CB 0.085 39.095 39.000 0.016 0.000 1.008 50 F HN -0.155 nan 8.300 nan 0.000 0.480 51 K N 0.790 121.318 120.400 0.213 0.000 2.032 51 K HA -0.224 4.103 4.320 0.011 0.000 0.209 51 K C 2.167 178.823 176.600 0.092 0.000 1.048 51 K CA 1.398 57.758 56.287 0.122 0.000 0.927 51 K CB -0.326 32.227 32.500 0.089 0.000 0.712 51 K HN 0.207 nan 8.250 nan 0.000 0.441 52 A N 0.546 123.413 122.820 0.078 0.000 2.019 52 A HA -0.053 4.273 4.320 0.011 0.000 0.219 52 A C 2.105 179.728 177.584 0.064 0.000 1.164 52 A CA 1.698 53.769 52.037 0.056 0.000 0.644 52 A CB -0.493 18.529 19.000 0.037 0.000 0.805 52 A HN 0.475 nan 8.150 nan 0.000 0.449 53 A N -2.160 120.717 122.820 0.094 0.000 2.169 53 A HA 0.417 4.743 4.320 0.011 0.000 0.212 53 A C 1.687 179.323 177.584 0.086 0.000 1.153 53 A CA 1.351 53.447 52.037 0.098 0.000 0.756 53 A CB -0.489 18.596 19.000 0.143 0.000 0.813 53 A HN 1.727 nan 8.150 nan 0.000 0.471 54 G N -2.584 106.264 108.800 0.081 0.000 2.205 54 G HA2 0.224 4.191 3.960 0.011 0.000 0.180 54 G HA3 0.224 4.191 3.960 0.011 0.000 0.180 54 G C 0.328 175.257 174.900 0.048 0.000 1.004 54 G CA 0.018 45.152 45.100 0.056 0.000 0.670 54 G HN 1.356 nan 8.290 nan 0.000 0.496 55 A N 0.128 122.984 122.820 0.060 0.000 2.371 55 A HA 0.679 5.006 4.320 0.011 0.000 0.257 55 A C 0.528 178.123 177.584 0.018 0.000 1.089 55 A CA 0.586 52.633 52.037 0.017 0.000 0.794 55 A CB 0.544 19.529 19.000 -0.024 0.000 1.029 55 A HN 0.765 nan 8.150 nan 0.000 0.488 56 Q N 2.177 121.974 119.800 -0.005 0.000 2.337 56 Q HA 0.363 4.709 4.340 0.011 0.000 0.255 56 Q C -1.156 174.838 176.000 -0.009 0.000 0.997 56 Q CA -0.486 55.316 55.803 -0.000 0.000 0.925 56 Q CB 0.365 29.101 28.738 -0.003 0.000 1.212 56 Q HN 0.605 nan 8.270 nan 0.000 0.436 57 L N 5.733 126.964 121.223 0.013 0.000 2.313 57 L HA 0.299 4.645 4.340 0.011 0.000 0.282 57 L C 0.004 176.883 176.870 0.015 0.000 1.092 57 L CA -0.129 54.721 54.840 0.017 0.000 0.831 57 L CB 0.667 42.756 42.059 0.050 0.000 1.159 57 L HN 0.594 nan 8.230 nan 0.000 0.442 58 V N 1.053 120.971 119.914 0.007 0.000 2.628 58 V HA 0.742 4.869 4.120 0.011 0.000 0.306 58 V C 0.975 177.084 176.094 0.025 0.000 1.045 58 V CA -0.212 62.097 62.300 0.015 0.000 0.905 58 V CB 1.609 33.437 31.823 0.010 0.000 0.997 58 V HN 0.793 nan 8.190 nan 0.000 0.436 59 G N 3.401 112.218 108.800 0.030 0.000 2.422 59 G HA2 0.112 4.079 3.960 0.011 0.000 0.218 59 G HA3 0.112 4.079 3.960 0.011 0.000 0.218 59 G C 0.696 175.619 174.900 0.040 0.000 1.140 59 G CA 1.159 46.279 45.100 0.034 0.000 0.775 59 G HN 1.316 nan 8.290 nan 0.000 0.545 60 T N -4.175 110.405 114.554 0.044 0.000 2.924 60 T HA 0.689 5.045 4.350 0.011 0.000 0.291 60 T C 1.196 175.946 174.700 0.082 0.000 1.045 60 T CA 0.191 62.325 62.100 0.057 0.000 1.015 60 T CB 2.047 70.945 68.868 0.051 0.000 1.103 60 T HN 0.193 nan 8.240 nan 0.000 0.496 61 A N 1.244 124.130 122.820 0.111 0.000 1.898 61 A HA -0.014 4.312 4.320 0.011 0.000 0.216 61 A C 1.914 179.670 177.584 0.287 0.000 1.181 61 A CA 1.601 53.762 52.037 0.206 0.000 0.620 61 A CB -1.059 18.066 19.000 0.209 0.000 0.819 61 A HN 0.903 nan 8.150 nan 0.000 0.442 62 D N -0.711 119.790 120.400 0.167 0.000 2.158 62 D HA -0.217 4.429 4.640 0.011 0.000 0.197 62 D C 2.011 178.410 176.300 0.165 0.000 0.995 62 D CA 1.730 55.816 54.000 0.143 0.000 0.846 62 D CB -0.354 40.484 40.800 0.063 0.000 0.941 62 D HN 0.726 nan 8.370 nan 0.000 0.456 63 Q N 0.383 120.255 119.800 0.120 0.000 2.046 63 Q HA -0.111 4.235 4.340 0.011 0.000 0.200 63 Q C 2.206 178.259 176.000 0.088 0.000 0.975 63 Q CA 0.963 56.819 55.803 0.089 0.000 0.836 63 Q CB 0.139 28.911 28.738 0.056 0.000 0.896 63 Q HN 0.074 nan 8.270 nan 0.000 0.428 64 V N -0.071 119.892 119.914 0.081 0.000 2.252 64 V HA -0.294 3.832 4.120 0.011 0.000 0.249 64 V C 1.799 177.886 176.094 -0.010 0.000 1.056 64 V CA 2.208 64.504 62.300 -0.008 0.000 1.022 64 V CB -0.844 30.933 31.823 -0.077 0.000 0.641 64 V HN 0.525 nan 8.190 nan 0.000 0.445 65 W N -0.034 121.264 121.300 -0.003 0.000 2.358 65 W HA -0.103 4.563 4.660 0.011 0.000 0.303 65 W C 2.644 179.166 176.519 0.005 0.000 1.208 65 W CA 1.738 59.083 57.345 0.001 0.000 1.274 65 W CB -0.648 28.814 29.460 0.005 0.000 1.138 65 W HN 0.201 nan 8.180 nan 0.000 0.515 66 A N -0.151 122.810 122.820 0.234 0.000 1.898 66 A HA -0.178 4.149 4.320 0.011 0.000 0.216 66 A C 1.546 179.184 177.584 0.090 0.000 1.181 66 A CA 2.088 54.211 52.037 0.143 0.000 0.620 66 A CB -0.646 18.418 19.000 0.106 0.000 0.819 66 A HN 0.148 nan 8.150 nan 0.000 0.442 67 D N -0.319 120.118 120.400 0.062 0.000 2.305 67 D HA 0.261 4.907 4.640 0.011 0.000 0.206 67 D C 0.875 177.181 176.300 0.009 0.000 0.974 67 D CA 0.857 54.876 54.000 0.032 0.000 0.871 67 D CB -0.204 40.609 40.800 0.021 0.000 0.947 67 D HN 0.382 nan 8.370 nan 0.000 0.516 68 A N 1.130 123.940 122.820 -0.016 0.000 2.454 68 A HA 0.099 4.425 4.320 0.011 0.000 0.260 68 A C 0.842 178.409 177.584 -0.030 0.000 1.106 68 A CA -0.191 51.814 52.037 -0.053 0.000 0.780 68 A CB 0.442 19.360 19.000 -0.137 0.000 1.044 68 A HN -0.083 nan 8.150 nan 0.000 0.498 69 D N 1.292 121.679 120.400 -0.022 0.000 2.162 69 D HA 0.001 4.647 4.640 0.011 0.000 0.203 69 D C 0.330 176.613 176.300 -0.028 0.000 0.967 69 D CA 1.002 54.998 54.000 -0.008 0.000 0.840 69 D CB 0.204 41.010 40.800 0.009 0.000 0.972 69 D HN 0.431 nan 8.370 nan 0.000 0.482 70 L N 1.612 122.801 121.223 -0.057 0.000 2.319 70 L HA 0.373 4.720 4.340 0.011 0.000 0.281 70 L C -1.331 175.471 176.870 -0.112 0.000 1.005 70 L CA -0.599 54.199 54.840 -0.070 0.000 0.828 70 L CB 1.904 43.919 42.059 -0.073 0.000 1.227 70 L HN -0.138 nan 8.230 nan 0.000 0.415 71 L N 5.888 127.024 121.223 -0.146 0.000 2.265 71 L HA 0.474 4.820 4.340 0.011 0.000 0.289 71 L C -0.890 175.862 176.870 -0.197 0.000 1.033 71 L CA -0.237 54.440 54.840 -0.271 0.000 0.814 71 L CB 1.161 42.916 42.059 -0.507 0.000 1.203 71 L HN 0.539 nan 8.230 nan 0.000 0.423 72 L N 5.905 127.026 121.223 -0.170 0.000 2.275 72 L HA 0.534 4.880 4.340 0.011 0.000 0.288 72 L C -0.139 176.644 176.870 -0.144 0.000 1.046 72 L CA -0.413 54.370 54.840 -0.094 0.000 0.805 72 L CB 1.121 43.165 42.059 -0.026 0.000 1.193 72 L HN 0.618 nan 8.230 nan 0.000 0.426 73 K N 1.441 121.753 120.400 -0.147 0.000 2.439 73 K HA 0.505 4.831 4.320 0.011 0.000 0.260 73 K C 0.189 176.765 176.600 -0.041 0.000 1.032 73 K CA -0.838 55.393 56.287 -0.093 0.000 0.882 73 K CB 2.621 35.077 32.500 -0.074 0.000 1.420 73 K HN 0.184 nan 8.250 nan 0.000 0.455 74 V N 0.286 120.238 119.914 0.063 0.000 2.521 74 V HA 0.075 4.201 4.120 0.011 0.000 0.239 74 V C 0.498 176.742 176.094 0.250 0.000 1.053 74 V CA 0.945 63.367 62.300 0.203 0.000 1.073 74 V CB -0.052 31.898 31.823 0.211 0.000 0.746 74 V HN 0.519 nan 8.190 nan 0.000 0.476 75 K N 1.132 121.639 120.400 0.178 0.000 2.245 75 K HA 0.334 4.660 4.320 0.011 0.000 0.234 75 K C -0.089 176.591 176.600 0.134 0.000 1.021 75 K CA -0.604 55.803 56.287 0.200 0.000 0.898 75 K CB 1.125 33.728 32.500 0.171 0.000 1.163 75 K HN 0.355 nan 8.250 nan 0.000 0.459 76 E N 1.732 122.027 120.200 0.158 0.000 2.415 76 E HA 0.111 4.467 4.350 0.011 0.000 0.262 76 E C -2.415 174.280 176.600 0.159 0.000 1.038 76 E CA -1.583 54.897 56.400 0.133 0.000 0.921 76 E CB -0.343 29.452 29.700 0.158 0.000 0.950 76 E HN 0.112 nan 8.360 nan 0.000 0.438 77 P HA 0.057 nan 4.420 nan 0.000 0.264 77 P C -0.188 177.238 177.300 0.211 0.000 1.193 77 P CA 0.278 63.511 63.100 0.222 0.000 0.763 77 P CB 0.223 32.081 31.700 0.263 0.000 0.810 78 I N -0.371 120.220 120.570 0.035 0.000 3.062 78 I HA 0.603 4.779 4.170 0.011 0.000 0.318 78 I C 1.426 177.146 176.117 -0.660 0.000 1.026 78 I CA -0.968 60.239 61.300 -0.154 0.000 1.096 78 I CB 0.767 38.697 38.000 -0.117 0.000 1.348 78 I HN 0.226 nan 8.210 nan 0.000 0.543 79 A N 2.365 124.648 122.820 -0.895 0.000 1.903 79 A HA -0.203 4.124 4.320 0.011 0.000 0.219 79 A C 2.250 179.382 177.584 -0.753 0.000 1.191 79 A CA 2.610 53.888 52.037 -1.266 0.000 0.638 79 A CB -1.442 17.213 19.000 -0.576 0.000 0.823 79 A HN 1.058 nan 8.150 nan 0.000 0.451 80 A N -0.902 121.669 122.820 -0.415 0.000 2.172 80 A HA -0.063 4.264 4.320 0.011 0.000 0.216 80 A C 1.703 179.133 177.584 -0.257 0.000 1.154 80 A CA 1.448 53.330 52.037 -0.259 0.000 0.701 80 A CB -0.380 18.516 19.000 -0.174 0.000 0.789 80 A HN 0.695 nan 8.150 nan 0.000 0.465 81 E N -1.751 118.265 120.200 -0.307 0.000 2.476 81 E HA 0.026 4.383 4.350 0.011 0.000 0.199 81 E C 0.829 177.274 176.600 -0.259 0.000 1.021 81 E CA -0.179 56.018 56.400 -0.340 0.000 0.907 81 E CB -0.011 29.518 29.700 -0.284 0.000 0.974 81 E HN 0.657 nan 8.360 nan 0.000 0.489 82 Y N 0.755 120.918 120.300 -0.227 0.000 2.256 82 Y HA -0.094 4.463 4.550 0.011 0.000 0.288 82 Y C 2.480 178.262 175.900 -0.195 0.000 1.155 82 Y CA 1.230 59.221 58.100 -0.181 0.000 1.203 82 Y CB -1.014 37.382 38.460 -0.108 0.000 0.980 82 Y HN 0.092 nan 8.280 nan 0.000 0.530 83 G N -0.863 107.909 108.800 -0.048 0.000 2.744 83 G HA2 -0.133 3.833 3.960 0.011 0.000 0.211 83 G HA3 -0.133 3.833 3.960 0.011 0.000 0.211 83 G C 1.807 176.610 174.900 -0.160 0.000 1.143 83 G CA 0.085 45.134 45.100 -0.086 0.000 0.788 83 G HN 0.306 nan 8.290 nan 0.000 0.534 84 R N -0.841 119.460 120.500 -0.332 0.000 2.223 84 R HA 0.280 4.627 4.340 0.011 0.000 0.198 84 R C 0.450 176.581 176.300 -0.283 0.000 0.984 84 R CA -0.360 55.461 56.100 -0.464 0.000 1.018 84 R CB 0.010 29.618 30.300 -1.153 0.000 0.945 84 R HN 0.253 nan 8.270 nan 0.000 0.479 85 L N 2.957 124.038 121.223 -0.237 0.000 2.525 85 L HA 0.041 4.388 4.340 0.011 0.000 0.278 85 L C 0.381 177.291 176.870 0.066 0.000 1.218 85 L CA 0.513 55.363 54.840 0.016 0.000 0.878 85 L CB 0.118 42.178 42.059 0.000 0.000 1.127 85 L HN 0.182 nan 8.230 nan 0.000 0.492 86 R N 2.130 122.709 120.500 0.131 0.000 2.698 86 R HA 0.372 4.718 4.340 0.011 0.000 0.275 86 R C -0.612 175.750 176.300 0.103 0.000 1.001 86 R CA -0.993 55.175 56.100 0.113 0.000 0.896 86 R CB 1.214 31.590 30.300 0.127 0.000 1.218 86 R HN 0.568 nan 8.270 nan 0.000 0.462 87 H N 1.153 120.231 119.070 0.013 0.000 2.972 87 H HA 0.051 4.613 4.556 0.011 0.000 0.343 87 H C 0.941 176.287 175.328 0.029 0.000 1.054 87 H CA 2.925 58.972 56.048 -0.001 0.000 1.412 87 H CB 0.826 30.577 29.762 -0.018 0.000 1.385 87 H HN 0.957 nan 8.280 nan 0.000 0.600 88 G N 3.449 111.887 108.800 -0.603 0.000 2.195 88 G HA2 -0.262 3.704 3.960 0.011 0.000 0.246 88 G HA3 -0.262 3.704 3.960 0.011 0.000 0.246 88 G C 0.317 175.163 174.900 -0.088 0.000 0.984 88 G CA 0.490 45.409 45.100 -0.302 0.000 0.633 88 G HN 0.806 nan 8.290 nan 0.000 0.525 89 Q N 0.143 119.904 119.800 -0.065 0.000 2.274 89 Q HA 0.701 5.047 4.340 0.011 0.000 0.260 89 Q C -0.239 175.728 176.000 -0.055 0.000 0.974 89 Q CA -1.005 54.786 55.803 -0.020 0.000 0.876 89 Q CB 0.960 29.718 28.738 0.033 0.000 1.297 89 Q HN 0.384 nan 8.270 nan 0.000 0.446 90 I N 4.028 124.567 120.570 -0.052 0.000 2.315 90 I HA 0.195 4.371 4.170 0.011 0.000 0.291 90 I C -0.626 175.452 176.117 -0.064 0.000 1.006 90 I CA -0.664 60.584 61.300 -0.087 0.000 1.265 90 I CB 1.065 39.030 38.000 -0.059 0.000 1.387 90 I HN 0.483 nan 8.210 nan 0.000 0.475 91 L N 7.987 129.176 121.223 -0.057 0.000 2.282 91 L HA 0.529 4.875 4.340 0.011 0.000 0.288 91 L C -1.353 175.531 176.870 0.024 0.000 1.033 91 L CA -0.069 54.751 54.840 -0.033 0.000 0.807 91 L CB 1.048 43.111 42.059 0.006 0.000 1.209 91 L HN 0.382 nan 8.230 nan 0.000 0.423 92 F N 4.982 124.799 119.950 -0.222 0.000 2.577 92 F HA 0.712 5.244 4.527 0.008 0.000 0.344 92 F C -0.390 175.032 175.800 -0.631 0.000 1.145 92 F CA -0.202 57.621 58.000 -0.295 0.000 0.996 92 F CB 1.229 40.167 39.000 -0.104 0.000 1.248 92 F HN 0.617 nan 8.300 nan 0.000 0.447 93 T N 4.427 118.309 114.554 -1.119 0.000 2.700 93 T HA 0.433 4.789 4.350 0.011 0.000 0.307 93 T C -1.351 172.568 174.700 -1.301 0.000 1.580 93 T CA -0.500 60.721 62.100 -1.465 0.000 0.992 93 T CB 0.428 68.990 68.868 -0.510 0.000 1.577 93 T HN 0.126 nan 8.240 nan 0.000 0.496 94 F N 2.431 121.984 119.950 -0.661 0.000 2.543 94 F HA 0.331 4.863 4.527 0.009 0.000 0.375 94 F C 1.349 176.908 175.800 -0.401 0.000 1.075 94 F CA 0.016 57.781 58.000 -0.392 0.000 1.225 94 F CB 0.563 39.471 39.000 -0.154 0.000 1.099 94 F HN 0.366 nan 8.300 nan 0.000 0.561 95 L N 1.996 123.049 121.223 -0.284 0.000 2.515 95 L HA 0.076 4.423 4.340 0.011 0.000 0.202 95 L C 0.389 177.214 176.870 -0.075 0.000 1.056 95 L CA -0.065 54.685 54.840 -0.150 0.000 0.847 95 L CB -0.162 41.842 42.059 -0.092 0.000 1.131 95 L HN 0.605 nan 8.230 nan 0.000 0.484 96 H N 0.323 119.442 119.070 0.081 0.000 2.756 96 H HA -0.146 4.416 4.556 0.010 0.000 0.315 96 H C 1.220 176.567 175.328 0.032 0.000 1.210 96 H CA 0.508 56.587 56.048 0.051 0.000 1.150 96 H CB -1.897 27.886 29.762 0.036 0.000 1.463 96 H HN 0.312 nan 8.280 nan 0.000 0.427 97 L N -0.522 120.753 121.223 0.086 0.000 2.141 97 L HA -0.100 4.247 4.340 0.011 0.000 0.209 97 L C 2.694 179.593 176.870 0.048 0.000 1.094 97 L CA 1.331 56.202 54.840 0.053 0.000 0.763 97 L CB -0.282 41.791 42.059 0.022 0.000 0.908 97 L HN 0.485 nan 8.230 nan 0.000 0.437 98 A N 0.032 122.883 122.820 0.051 0.000 2.125 98 A HA -0.057 4.269 4.320 0.011 0.000 0.219 98 A C 2.237 179.842 177.584 0.035 0.000 1.156 98 A CA 1.588 53.646 52.037 0.035 0.000 0.671 98 A CB -0.400 18.618 19.000 0.030 0.000 0.794 98 A HN 0.410 nan 8.150 nan 0.000 0.459 99 A N -1.830 121.021 122.820 0.052 0.000 2.348 99 A HA 0.487 4.814 4.320 0.011 0.000 0.224 99 A C 0.904 178.510 177.584 0.036 0.000 1.227 99 A CA 0.760 52.819 52.037 0.036 0.000 0.885 99 A CB 0.018 19.036 19.000 0.029 0.000 0.933 99 A HN 0.476 nan 8.150 nan 0.000 0.506 100 S N -0.827 114.899 115.700 0.043 0.000 2.571 100 S HA 0.394 4.871 4.470 0.011 0.000 0.238 100 S C 0.556 175.168 174.600 0.021 0.000 1.153 100 S CA -0.592 57.632 58.200 0.040 0.000 1.141 100 S CB 0.728 63.968 63.200 0.066 0.000 1.133 100 S HN 0.365 nan 8.310 nan 0.000 0.464 101 R N 3.967 124.474 120.500 0.012 0.000 2.091 101 R HA 0.031 4.377 4.340 0.011 0.000 0.238 101 R C 2.094 178.380 176.300 -0.023 0.000 1.136 101 R CA 2.531 58.628 56.100 -0.004 0.000 0.959 101 R CB -0.811 29.488 30.300 -0.001 0.000 0.856 101 R HN 0.688 nan 8.270 nan 0.000 0.437 102 A N -0.505 122.314 122.820 -0.001 0.000 1.902 102 A HA -0.189 4.138 4.320 0.011 0.000 0.217 102 A C 2.647 180.146 177.584 -0.143 0.000 1.181 102 A CA 1.614 53.645 52.037 -0.010 0.000 0.623 102 A CB -1.340 17.724 19.000 0.106 0.000 0.818 102 A HN 0.596 nan 8.150 nan 0.000 0.443 103 C N -0.991 118.271 119.300 -0.063 0.000 2.453 103 C HA -0.067 4.400 4.460 0.011 0.000 0.277 103 C C 2.978 177.854 174.990 -0.191 0.000 1.262 103 C CA 1.954 60.884 59.018 -0.148 0.000 1.718 103 C CB -1.452 26.316 27.740 0.047 0.000 2.031 103 C HN 0.616 nan 8.230 nan 0.000 0.480 104 T N 0.707 115.203 114.554 -0.096 0.000 2.684 104 T HA -0.168 4.188 4.350 0.011 0.000 0.267 104 T C 1.342 175.974 174.700 -0.114 0.000 1.036 104 T CA 2.071 64.124 62.100 -0.079 0.000 1.148 104 T CB -0.498 68.349 68.868 -0.035 0.000 0.863 104 T HN 0.570 nan 8.240 nan 0.000 0.436 105 D N 1.229 121.551 120.400 -0.130 0.000 2.123 105 D HA -0.044 4.603 4.640 0.011 0.000 0.196 105 D C 2.395 178.582 176.300 -0.188 0.000 0.992 105 D CA 1.318 55.240 54.000 -0.129 0.000 0.833 105 D CB -0.495 40.240 40.800 -0.108 0.000 0.954 105 D HN 0.413 nan 8.370 nan 0.000 0.455 106 A N 0.705 123.322 122.820 -0.339 0.000 1.877 106 A HA -0.143 4.184 4.320 0.011 0.000 0.216 106 A C 2.448 179.884 177.584 -0.246 0.000 1.186 106 A CA 0.997 52.779 52.037 -0.425 0.000 0.620 106 A CB -0.822 17.562 19.000 -1.027 0.000 0.822 106 A HN 0.206 nan 8.150 nan 0.000 0.443 107 L N -0.698 120.403 121.223 -0.204 0.000 2.017 107 L HA -0.201 4.146 4.340 0.011 0.000 0.208 107 L C 2.620 179.439 176.870 -0.084 0.000 1.073 107 L CA 1.241 56.016 54.840 -0.108 0.000 0.745 107 L CB -0.563 41.448 42.059 -0.081 0.000 0.894 107 L HN 0.381 nan 8.230 nan 0.000 0.432 108 L N -0.576 120.596 121.223 -0.086 0.000 2.017 108 L HA -0.231 4.115 4.340 0.011 0.000 0.208 108 L C 2.211 179.043 176.870 -0.062 0.000 1.073 108 L CA 1.149 55.950 54.840 -0.065 0.000 0.745 108 L CB -0.646 41.380 42.059 -0.055 0.000 0.894 108 L HN 0.302 nan 8.230 nan 0.000 0.432 109 D N -0.589 119.767 120.400 -0.074 0.000 2.224 109 D HA -0.125 4.521 4.640 0.011 0.000 0.205 109 D C 2.367 178.638 176.300 -0.047 0.000 0.965 109 D CA 1.555 55.518 54.000 -0.061 0.000 0.852 109 D CB -0.028 40.731 40.800 -0.068 0.000 0.947 109 D HN 0.349 nan 8.370 nan 0.000 0.494 110 S N -0.481 115.191 115.700 -0.048 0.000 2.461 110 S HA 0.101 4.577 4.470 0.011 0.000 0.228 110 S C 1.898 176.509 174.600 0.019 0.000 1.005 110 S CA 1.016 59.207 58.200 -0.016 0.000 0.942 110 S CB -0.069 63.121 63.200 -0.016 0.000 0.776 110 S HN 0.301 nan 8.310 nan 0.000 0.514 111 G N 0.664 109.462 108.800 -0.003 0.000 2.155 111 G HA2 -0.275 3.692 3.960 0.011 0.000 0.257 111 G HA3 -0.275 3.692 3.960 0.011 0.000 0.257 111 G C 0.207 175.100 174.900 -0.012 0.000 0.983 111 G CA 0.567 45.677 45.100 0.016 0.000 0.676 111 G HN 0.800 nan 8.290 nan 0.000 0.528 112 T N 0.765 115.305 114.554 -0.024 0.000 2.856 112 T HA 0.482 4.838 4.350 0.011 0.000 0.306 112 T C 0.830 175.466 174.700 -0.107 0.000 1.062 112 T CA 1.063 63.132 62.100 -0.051 0.000 1.083 112 T CB 0.330 69.201 68.868 0.005 0.000 0.984 112 T HN 0.294 nan 8.240 nan 0.000 0.542 113 T N 3.680 118.142 114.554 -0.153 0.000 2.733 113 T HA 0.500 4.856 4.350 0.011 0.000 0.294 113 T C -0.177 174.381 174.700 -0.237 0.000 0.956 113 T CA -0.723 61.214 62.100 -0.273 0.000 0.987 113 T CB 0.599 69.122 68.868 -0.574 0.000 0.920 113 T HN 0.647 nan 8.240 nan 0.000 0.470 114 S N 3.302 118.883 115.700 -0.197 0.000 2.526 114 S HA 0.788 5.265 4.470 0.011 0.000 0.293 114 S C -0.729 173.807 174.600 -0.108 0.000 1.092 114 S CA -0.950 57.179 58.200 -0.119 0.000 0.980 114 S CB 0.900 64.060 63.200 -0.066 0.000 1.048 114 S HN 0.586 nan 8.310 nan 0.000 0.483 115 I N 2.115 122.662 120.570 -0.039 0.000 2.465 115 I HA 0.606 4.782 4.170 0.011 0.000 0.291 115 I C 0.027 176.211 176.117 0.111 0.000 1.014 115 I CA -1.041 60.280 61.300 0.035 0.000 1.093 115 I CB 2.011 39.994 38.000 -0.028 0.000 1.267 115 I HN 0.892 nan 8.210 nan 0.000 0.431 116 A N 5.577 128.426 122.820 0.048 0.000 2.274 116 A HA 0.413 4.739 4.320 0.011 0.000 0.309 116 A C 0.590 178.178 177.584 0.006 0.000 1.226 116 A CA -0.278 51.728 52.037 -0.051 0.000 0.853 116 A CB 0.067 19.042 19.000 -0.042 0.000 1.146 116 A HN 0.854 nan 8.150 nan 0.000 0.518 117 Y N 1.095 121.202 120.300 -0.321 0.000 2.096 117 Y HA -0.302 4.254 4.550 0.011 0.000 0.278 117 Y C 2.562 178.341 175.900 -0.202 0.000 1.192 117 Y CA 1.394 59.185 58.100 -0.515 0.000 1.143 117 Y CB 0.140 37.829 38.460 -1.285 0.000 0.963 117 Y HN 0.851 nan 8.280 nan 0.000 0.505 118 E N 0.488 120.773 120.200 0.142 0.000 2.482 118 E HA -0.094 4.263 4.350 0.011 0.000 0.196 118 E C 1.173 177.842 176.600 0.116 0.000 1.047 118 E CA 1.488 58.026 56.400 0.230 0.000 0.869 118 E CB -0.485 29.402 29.700 0.311 0.000 0.836 118 E HN 0.534 nan 8.360 nan 0.000 0.520 119 T N -2.122 112.475 114.554 0.071 0.000 3.040 119 T HA 0.268 4.624 4.350 0.011 0.000 0.266 119 T C 0.664 175.388 174.700 0.040 0.000 1.005 119 T CA -0.359 61.773 62.100 0.053 0.000 0.906 119 T CB 0.076 68.970 68.868 0.043 0.000 1.082 119 T HN -0.073 nan 8.240 nan 0.000 0.531 120 V N 2.445 122.375 119.914 0.026 0.000 2.540 120 V HA 0.265 4.391 4.120 0.011 0.000 0.297 120 V C -0.010 176.079 176.094 -0.009 0.000 1.024 120 V CA 0.324 62.612 62.300 -0.020 0.000 1.105 120 V CB 0.509 32.246 31.823 -0.144 0.000 0.938 120 V HN 0.621 nan 8.190 nan 0.000 0.482 121 Q N 3.482 123.295 119.800 0.022 0.000 2.263 121 Q HA 0.399 4.746 4.340 0.011 0.000 0.262 121 Q C -0.280 175.757 176.000 0.061 0.000 0.984 121 Q CA -0.592 55.236 55.803 0.041 0.000 0.813 121 Q CB 2.014 30.776 28.738 0.041 0.000 1.299 121 Q HN 0.889 nan 8.270 nan 0.000 0.428 122 T N -0.229 114.367 114.554 0.069 0.000 2.754 122 T HA 0.496 4.852 4.350 0.011 0.000 0.286 122 T C 1.150 175.884 174.700 0.056 0.000 0.997 122 T CA 0.040 62.186 62.100 0.076 0.000 0.982 122 T CB 1.150 70.068 68.868 0.083 0.000 1.027 122 T HN 0.644 nan 8.240 nan 0.000 0.529 123 A N 0.694 123.544 122.820 0.051 0.000 2.066 123 A HA 0.004 4.330 4.320 0.011 0.000 0.218 123 A C 1.848 179.453 177.584 0.034 0.000 1.157 123 A CA 1.164 53.225 52.037 0.040 0.000 0.670 123 A CB -0.906 18.115 19.000 0.035 0.000 0.804 123 A HN 0.948 nan 8.150 nan 0.000 0.453 124 D N -1.530 118.891 120.400 0.034 0.000 2.378 124 D HA 0.174 4.820 4.640 0.011 0.000 0.227 124 D C 1.242 177.560 176.300 0.030 0.000 1.012 124 D CA 1.046 55.064 54.000 0.029 0.000 0.905 124 D CB -0.692 40.124 40.800 0.027 0.000 0.895 124 D HN 0.736 nan 8.370 nan 0.000 0.532 125 G N -0.387 108.434 108.800 0.034 0.000 2.199 125 G HA2 -0.224 3.742 3.960 0.011 0.000 0.254 125 G HA3 -0.224 3.742 3.960 0.011 0.000 0.254 125 G C 0.568 175.490 174.900 0.036 0.000 0.982 125 G CA 0.336 45.456 45.100 0.033 0.000 0.632 125 G HN 0.872 nan 8.290 nan 0.000 0.529 126 A N 0.015 122.859 122.820 0.039 0.000 2.425 126 A HA 0.649 4.975 4.320 0.011 0.000 0.242 126 A C 0.541 178.154 177.584 0.047 0.000 1.077 126 A CA 0.361 52.423 52.037 0.042 0.000 0.781 126 A CB 0.261 19.286 19.000 0.041 0.000 1.020 126 A HN 0.958 nan 8.150 nan 0.000 0.494 127 L N 3.728 124.981 121.223 0.049 0.000 2.371 127 L HA 0.288 4.634 4.340 0.011 0.000 0.262 127 L C -1.474 175.426 176.870 0.048 0.000 1.054 127 L CA -1.407 53.462 54.840 0.050 0.000 0.924 127 L CB 1.434 43.532 42.059 0.066 0.000 1.295 127 L HN 0.614 nan 8.230 nan 0.000 0.441 128 P HA -0.091 nan 4.420 nan 0.000 0.226 128 P C 1.228 178.538 177.300 0.016 0.000 1.153 128 P CA 0.971 64.100 63.100 0.048 0.000 0.777 128 P CB 0.554 32.312 31.700 0.096 0.000 0.794 129 L N -1.725 119.472 121.223 -0.043 0.000 2.357 129 L HA 0.059 4.405 4.340 0.011 0.000 0.211 129 L C 2.445 179.367 176.870 0.087 0.000 1.075 129 L CA 0.194 54.966 54.840 -0.113 0.000 0.830 129 L CB -0.763 41.088 42.059 -0.348 0.000 0.996 129 L HN -0.057 nan 8.230 nan 0.000 0.467 130 L N 0.977 122.316 121.223 0.192 0.000 2.056 130 L HA -0.051 4.296 4.340 0.011 0.000 0.207 130 L C 2.696 179.665 176.870 0.165 0.000 1.078 130 L CA 1.881 56.896 54.840 0.291 0.000 0.749 130 L CB -0.675 41.519 42.059 0.224 0.000 0.901 130 L HN 0.143 nan 8.230 nan 0.000 0.433 131 A N 0.982 123.870 122.820 0.113 0.000 1.896 131 A HA -0.210 4.116 4.320 0.011 0.000 0.220 131 A C 0.048 177.688 177.584 0.092 0.000 1.206 131 A CA 2.465 54.556 52.037 0.090 0.000 0.647 131 A CB -2.391 16.653 19.000 0.073 0.000 0.828 131 A HN 0.531 nan 8.150 nan 0.000 0.455 132 P HA -0.133 nan 4.420 nan 0.000 0.221 132 P C 1.412 178.768 177.300 0.094 0.000 1.150 132 P CA 1.162 64.317 63.100 0.091 0.000 0.800 132 P CB -0.193 31.556 31.700 0.083 0.000 0.787 133 M N -0.342 119.321 119.600 0.106 0.000 2.236 133 M HA -0.010 4.476 4.480 0.011 0.000 0.266 133 M C 2.202 178.519 176.300 0.029 0.000 1.070 133 M CA 1.249 56.587 55.300 0.062 0.000 1.137 133 M CB -1.824 30.780 32.600 0.006 0.000 1.378 133 M HN -0.095 nan 8.290 nan 0.000 0.426 134 S N 0.720 116.443 115.700 0.039 0.000 2.382 134 S HA -0.147 4.329 4.470 0.011 0.000 0.228 134 S C 1.800 176.433 174.600 0.055 0.000 1.027 134 S CA 1.199 59.420 58.200 0.036 0.000 0.991 134 S CB -0.208 63.023 63.200 0.051 0.000 0.823 134 S HN 0.515 nan 8.310 nan 0.000 0.469 135 E N 0.588 120.834 120.200 0.076 0.000 2.031 135 E HA -0.116 4.240 4.350 0.011 0.000 0.193 135 E C 2.167 178.805 176.600 0.063 0.000 0.994 135 E CA 1.333 57.786 56.400 0.088 0.000 0.800 135 E CB -0.306 29.456 29.700 0.102 0.000 0.752 135 E HN 0.270 nan 8.360 nan 0.000 0.447 136 V N 1.638 121.589 119.914 0.062 0.000 2.255 136 V HA -0.318 3.809 4.120 0.011 0.000 0.247 136 V C 2.391 178.512 176.094 0.045 0.000 1.051 136 V CA 2.045 64.379 62.300 0.057 0.000 1.018 136 V CB -0.874 30.990 31.823 0.070 0.000 0.641 136 V HN 0.344 nan 8.190 nan 0.000 0.445 137 A N 0.425 123.266 122.820 0.036 0.000 1.902 137 A HA -0.084 4.243 4.320 0.011 0.000 0.217 137 A C 2.416 180.003 177.584 0.005 0.000 1.181 137 A CA 1.989 54.039 52.037 0.022 0.000 0.623 137 A CB -1.260 17.738 19.000 -0.004 0.000 0.818 137 A HN 0.547 nan 8.150 nan 0.000 0.443 138 G N -0.459 108.345 108.800 0.006 0.000 2.421 138 G HA2 -0.233 3.733 3.960 0.011 0.000 0.216 138 G HA3 -0.233 3.733 3.960 0.011 0.000 0.216 138 G C 1.766 176.650 174.900 -0.026 0.000 1.171 138 G CA 0.878 45.971 45.100 -0.010 0.000 0.775 138 G HN 0.568 nan 8.290 nan 0.000 0.543 139 R N -0.210 120.282 120.500 -0.012 0.000 2.081 139 R HA 0.081 4.428 4.340 0.011 0.000 0.235 139 R C 2.643 178.932 176.300 -0.017 0.000 1.131 139 R CA 0.833 56.922 56.100 -0.020 0.000 0.960 139 R CB -0.501 29.798 30.300 -0.002 0.000 0.856 139 R HN 0.324 nan 8.270 nan 0.000 0.436 140 L N 0.280 121.503 121.223 0.000 0.000 2.083 140 L HA -0.143 4.204 4.340 0.011 0.000 0.209 140 L C 2.704 179.546 176.870 -0.047 0.000 1.083 140 L CA 1.069 55.911 54.840 0.003 0.000 0.752 140 L CB -0.568 41.525 42.059 0.057 0.000 0.899 140 L HN 0.240 nan 8.230 nan 0.000 0.433 141 A N 0.131 122.912 122.820 -0.064 0.000 1.908 141 A HA -0.238 4.088 4.320 0.011 0.000 0.218 141 A C 2.534 180.053 177.584 -0.109 0.000 1.181 141 A CA 1.919 53.886 52.037 -0.117 0.000 0.627 141 A CB -0.720 18.229 19.000 -0.084 0.000 0.818 141 A HN 0.420 nan 8.150 nan 0.000 0.445 142 A N 0.130 122.906 122.820 -0.074 0.000 1.877 142 A HA -0.224 4.102 4.320 0.011 0.000 0.216 142 A C 2.251 179.809 177.584 -0.044 0.000 1.186 142 A CA 1.924 53.924 52.037 -0.062 0.000 0.620 142 A CB -0.697 18.267 19.000 -0.061 0.000 0.822 142 A HN 0.805 nan 8.150 nan 0.000 0.443 143 Q N -0.893 118.886 119.800 -0.034 0.000 2.172 143 Q HA -0.030 4.317 4.340 0.011 0.000 0.200 143 Q C 1.711 177.717 176.000 0.010 0.000 0.964 143 Q CA 1.720 57.518 55.803 -0.007 0.000 0.855 143 Q CB -0.382 28.351 28.738 -0.008 0.000 0.918 143 Q HN 0.268 nan 8.270 nan 0.000 0.444 144 V N 1.338 121.226 119.914 -0.044 0.000 2.488 144 V HA -0.090 4.037 4.120 0.011 0.000 0.246 144 V C 2.357 178.455 176.094 0.006 0.000 1.046 144 V CA 1.795 64.062 62.300 -0.055 0.000 1.053 144 V CB -0.666 30.961 31.823 -0.327 0.000 0.679 144 V HN 0.659 nan 8.190 nan 0.000 0.458 145 G N -0.338 108.412 108.800 -0.084 0.000 2.418 145 G HA2 -0.241 3.726 3.960 0.011 0.000 0.217 145 G HA3 -0.241 3.726 3.960 0.011 0.000 0.217 145 G C 1.774 176.695 174.900 0.036 0.000 1.158 145 G CA 1.062 46.142 45.100 -0.033 0.000 0.771 145 G HN 0.594 nan 8.290 nan 0.000 0.545 146 A N -0.166 122.673 122.820 0.031 0.000 1.902 146 A HA -0.049 4.277 4.320 0.011 0.000 0.217 146 A C 2.236 179.850 177.584 0.049 0.000 1.181 146 A CA 1.705 53.761 52.037 0.031 0.000 0.623 146 A CB -0.683 18.334 19.000 0.028 0.000 0.818 146 A HN 0.444 nan 8.150 nan 0.000 0.443 147 Y N -0.042 120.231 120.300 -0.045 0.000 2.200 147 Y HA -0.212 4.345 4.550 0.011 0.000 0.290 147 Y C 2.483 178.282 175.900 -0.168 0.000 1.137 147 Y CA 2.174 60.209 58.100 -0.109 0.000 1.163 147 Y CB -0.197 38.181 38.460 -0.137 0.000 0.988 147 Y HN 0.490 nan 8.280 nan 0.000 0.518 148 H N -0.643 118.496 119.070 0.116 0.000 2.547 148 H HA 0.005 4.567 4.556 0.011 0.000 0.272 148 H C 2.067 177.390 175.328 -0.009 0.000 0.989 148 H CA 1.007 57.093 56.048 0.064 0.000 1.214 148 H CB 0.037 29.866 29.762 0.112 0.000 1.389 148 H HN 0.385 nan 8.280 nan 0.000 0.577 149 L N 0.443 121.689 121.223 0.040 0.000 2.465 149 L HA -0.024 4.322 4.340 0.011 0.000 0.224 149 L C 0.842 177.679 176.870 -0.054 0.000 1.145 149 L CA 0.188 55.025 54.840 -0.006 0.000 0.834 149 L CB -0.079 41.971 42.059 -0.016 0.000 0.944 149 L HN 0.137 nan 8.230 nan 0.000 0.451 150 M N -0.723 118.802 119.600 -0.124 0.000 2.228 150 M HA -0.021 4.465 4.480 0.011 0.000 0.351 150 M C 1.394 177.625 176.300 -0.114 0.000 1.233 150 M CA 0.006 55.208 55.300 -0.162 0.000 1.129 150 M CB 1.052 33.465 32.600 -0.311 0.000 1.604 150 M HN -0.102 nan 8.290 nan 0.000 0.457 151 R N 1.626 122.076 120.500 -0.084 0.000 2.105 151 R HA -0.122 4.224 4.340 0.011 0.000 0.239 151 R C 1.907 178.176 176.300 -0.052 0.000 1.135 151 R CA 2.455 58.524 56.100 -0.052 0.000 0.967 151 R CB -0.936 29.338 30.300 -0.042 0.000 0.861 151 R HN 0.882 nan 8.270 nan 0.000 0.442 152 T N -1.839 112.664 114.554 -0.084 0.000 3.051 152 T HA -0.038 4.318 4.350 0.011 0.000 0.269 152 T C 1.081 175.741 174.700 -0.067 0.000 1.127 152 T CA 0.710 62.765 62.100 -0.075 0.000 1.107 152 T CB -0.063 68.745 68.868 -0.100 0.000 0.898 152 T HN 0.161 nan 8.240 nan 0.000 0.517 153 Q N 0.232 119.981 119.800 -0.084 0.000 2.219 153 Q HA 0.357 4.703 4.340 0.011 0.000 0.209 153 Q C 1.645 177.686 176.000 0.069 0.000 0.854 153 Q CA 0.579 56.369 55.803 -0.022 0.000 0.960 153 Q CB 0.787 29.448 28.738 -0.128 0.000 1.116 153 Q HN 0.733 nan 8.270 nan 0.000 0.500 154 G N 0.068 108.889 108.800 0.036 0.000 2.194 154 G HA2 -0.225 3.742 3.960 0.011 0.000 0.236 154 G HA3 -0.225 3.742 3.960 0.011 0.000 0.236 154 G C 0.551 175.477 174.900 0.043 0.000 0.987 154 G CA -0.119 45.012 45.100 0.051 0.000 0.635 154 G HN 0.571 nan 8.290 nan 0.000 0.520 155 G N -0.884 107.936 108.800 0.033 0.000 2.563 155 G HA2 0.481 4.447 3.960 0.011 0.000 0.283 155 G HA3 0.481 4.447 3.960 0.011 0.000 0.283 155 G C 0.835 175.736 174.900 0.002 0.000 1.309 155 G CA 0.421 45.537 45.100 0.026 0.000 1.022 155 G HN 0.443 nan 8.290 nan 0.000 0.501 156 R N -0.833 119.665 120.500 -0.003 0.000 2.200 156 R HA 0.037 4.383 4.340 0.011 0.000 0.234 156 R C 1.618 177.905 176.300 -0.020 0.000 1.127 156 R CA 1.330 57.423 56.100 -0.012 0.000 0.989 156 R CB -0.386 29.905 30.300 -0.015 0.000 0.869 156 R HN 1.194 nan 8.270 nan 0.000 0.459 157 G N -0.276 108.507 108.800 -0.029 0.000 2.248 157 G HA2 -0.192 3.775 3.960 0.011 0.000 0.252 157 G HA3 -0.192 3.775 3.960 0.011 0.000 0.252 157 G C -0.570 174.308 174.900 -0.036 0.000 1.085 157 G CA 0.059 45.136 45.100 -0.038 0.000 0.845 157 G HN 0.188 nan 8.290 nan 0.000 0.494 158 V N 0.674 120.566 119.914 -0.036 0.000 2.495 158 V HA 0.666 4.793 4.120 0.011 0.000 0.298 158 V C 0.478 176.551 176.094 -0.035 0.000 1.031 158 V CA -1.059 61.221 62.300 -0.032 0.000 0.871 158 V CB 1.781 33.586 31.823 -0.029 0.000 0.988 158 V HN 0.509 nan 8.190 nan 0.000 0.432 159 L N 5.706 126.910 121.223 -0.032 0.000 2.367 159 L HA 0.255 4.601 4.340 0.011 0.000 0.275 159 L C 1.340 178.195 176.870 -0.025 0.000 1.129 159 L CA 0.445 55.267 54.840 -0.030 0.000 0.839 159 L CB 0.878 42.922 42.059 -0.026 0.000 1.133 159 L HN 0.634 nan 8.230 nan 0.000 0.453 160 M N 3.493 123.080 119.600 -0.023 0.000 2.151 160 M HA -0.188 4.298 4.480 0.011 0.000 0.256 160 M C 1.559 177.847 176.300 -0.020 0.000 1.072 160 M CA 2.317 57.604 55.300 -0.022 0.000 1.090 160 M CB -1.614 30.975 32.600 -0.018 0.000 1.294 160 M HN 0.856 nan 8.290 nan 0.000 0.415 161 G N -1.505 107.286 108.800 -0.016 0.000 3.088 161 G HA2 0.399 4.365 3.960 0.011 0.000 0.217 161 G HA3 0.399 4.365 3.960 0.011 0.000 0.217 161 G C 0.837 175.731 174.900 -0.011 0.000 1.159 161 G CA 0.578 45.671 45.100 -0.012 0.000 0.760 161 G HN 0.843 nan 8.290 nan 0.000 0.550 162 G N -0.843 107.949 108.800 -0.014 0.000 2.641 162 G HA2 0.106 4.073 3.960 0.011 0.000 0.254 162 G HA3 0.106 4.073 3.960 0.011 0.000 0.254 162 G C -0.005 174.890 174.900 -0.010 0.000 1.315 162 G CA 0.586 45.679 45.100 -0.012 0.000 0.907 162 G HN 1.548 nan 8.290 nan 0.000 0.572 163 V N -4.403 115.506 119.914 -0.008 0.000 3.181 163 V HA 0.835 4.961 4.120 0.011 0.000 0.308 163 V C -2.653 173.439 176.094 -0.004 0.000 1.214 163 V CA -1.901 60.396 62.300 -0.006 0.000 1.053 163 V CB 1.616 33.435 31.823 -0.007 0.000 1.069 163 V HN 0.830 nan 8.190 nan 0.000 0.441 164 P HA 0.342 nan 4.420 nan 0.000 0.261 164 P C 0.920 178.219 177.300 -0.002 0.000 1.183 164 P CA 2.057 65.157 63.100 -0.001 0.000 0.761 164 P CB 0.462 32.162 31.700 0.000 0.000 0.785 165 G N 1.253 110.053 108.800 -0.001 0.000 2.175 165 G HA2 -0.166 3.800 3.960 0.011 0.000 0.244 165 G HA3 -0.166 3.800 3.960 0.011 0.000 0.244 165 G C -0.117 174.780 174.900 -0.004 0.000 0.982 165 G CA -0.094 45.004 45.100 -0.002 0.000 0.641 165 G HN 0.556 nan 8.290 nan 0.000 0.527 166 V N 1.554 121.465 119.914 -0.005 0.000 2.686 166 V HA 0.511 4.637 4.120 0.011 0.000 0.306 166 V C 0.396 176.484 176.094 -0.009 0.000 1.065 166 V CA -0.702 61.593 62.300 -0.008 0.000 0.894 166 V CB 1.889 33.707 31.823 -0.010 0.000 1.004 166 V HN 0.588 nan 8.190 nan 0.000 0.424 167 E N 6.048 126.241 120.200 -0.012 0.000 2.442 167 E HA 0.194 4.550 4.350 0.011 0.000 0.262 167 E C -2.363 174.227 176.600 -0.016 0.000 1.004 167 E CA -0.956 55.435 56.400 -0.014 0.000 0.928 167 E CB 0.687 30.376 29.700 -0.018 0.000 0.937 167 E HN 0.445 nan 8.360 nan 0.000 0.446 168 P HA 0.148 nan 4.420 nan 0.000 0.279 168 P C -0.753 176.532 177.300 -0.025 0.000 1.276 168 P CA -0.563 62.526 63.100 -0.019 0.000 0.801 168 P CB 0.634 32.325 31.700 -0.015 0.000 1.127 169 A N 0.356 123.159 122.820 -0.028 0.000 2.445 169 A HA 0.136 4.463 4.320 0.011 0.000 0.242 169 A C 0.315 177.874 177.584 -0.040 0.000 1.075 169 A CA 0.027 52.044 52.037 -0.034 0.000 0.777 169 A CB -0.489 18.491 19.000 -0.033 0.000 1.013 169 A HN 0.548 nan 8.150 nan 0.000 0.493 170 D N 1.842 122.213 120.400 -0.047 0.000 2.373 170 D HA 0.425 5.071 4.640 0.011 0.000 0.227 170 D C -1.042 175.222 176.300 -0.059 0.000 1.091 170 D CA 0.015 53.980 54.000 -0.058 0.000 0.840 170 D CB 1.094 41.856 40.800 -0.064 0.000 1.060 170 D HN 0.123 nan 8.370 nan 0.000 0.502 171 V N 4.094 123.973 119.914 -0.059 0.000 2.459 171 V HA 0.367 4.494 4.120 0.011 0.000 0.295 171 V C 0.219 176.279 176.094 -0.057 0.000 1.029 171 V CA -0.835 61.430 62.300 -0.058 0.000 0.874 171 V CB 1.912 33.700 31.823 -0.058 0.000 0.985 171 V HN 0.331 nan 8.190 nan 0.000 0.438 172 V N 5.538 125.419 119.914 -0.056 0.000 2.448 172 V HA 0.498 4.624 4.120 0.011 0.000 0.295 172 V C -0.309 175.767 176.094 -0.030 0.000 1.025 172 V CA -0.536 61.737 62.300 -0.046 0.000 0.859 172 V CB 2.024 33.812 31.823 -0.057 0.000 0.988 172 V HN 0.621 nan 8.190 nan 0.000 0.431 173 V N 6.478 126.380 119.914 -0.020 0.000 2.417 173 V HA 0.512 4.639 4.120 0.011 0.000 0.291 173 V C -0.209 175.890 176.094 0.008 0.000 1.024 173 V CA -0.448 61.849 62.300 -0.006 0.000 0.861 173 V CB 1.774 33.585 31.823 -0.020 0.000 0.985 173 V HN 0.693 nan 8.190 nan 0.000 0.436 174 I N 4.423 125.008 120.570 0.025 0.000 2.307 174 I HA 0.754 4.931 4.170 0.011 0.000 0.289 174 I C 0.673 176.799 176.117 0.014 0.000 1.021 174 I CA -0.145 61.169 61.300 0.024 0.000 1.224 174 I CB 1.208 39.242 38.000 0.056 0.000 1.376 174 I HN 0.866 nan 8.210 nan 0.000 0.470 175 G N 4.311 113.118 108.800 0.012 0.000 3.226 175 G HA2 0.152 4.119 3.960 0.011 0.000 0.685 175 G HA3 0.152 4.119 3.960 0.011 0.000 0.685 175 G C -0.334 174.589 174.900 0.038 0.000 1.207 175 G CA -0.347 44.764 45.100 0.017 0.000 0.877 175 G HN 0.895 nan 8.290 nan 0.000 0.585 176 A N 1.487 124.338 122.820 0.053 0.000 2.610 176 A HA 0.774 5.101 4.320 0.011 0.000 0.286 176 A C 1.432 179.076 177.584 0.099 0.000 1.306 176 A CA 1.216 53.305 52.037 0.087 0.000 0.942 176 A CB -0.159 18.893 19.000 0.086 0.000 1.112 176 A HN 2.056 nan 8.150 nan 0.000 0.527 177 G N -0.919 107.931 108.800 0.083 0.000 2.582 177 G HA2 0.342 4.309 3.960 0.011 0.000 0.232 177 G HA3 0.342 4.309 3.960 0.011 0.000 0.232 177 G C 1.009 175.981 174.900 0.120 0.000 1.458 177 G CA 0.739 45.886 45.100 0.077 0.000 1.062 177 G HN 0.144 nan 8.290 nan 0.000 0.566 178 T N 0.971 115.586 114.554 0.101 0.000 2.652 178 T HA -0.111 4.245 4.350 0.011 0.000 0.267 178 T C 2.751 177.550 174.700 0.165 0.000 1.039 178 T CA 2.116 64.300 62.100 0.140 0.000 1.153 178 T CB -0.554 68.373 68.868 0.099 0.000 0.863 178 T HN 0.560 nan 8.240 nan 0.000 0.428 179 A N 1.276 124.153 122.820 0.095 0.000 1.898 179 A HA 0.151 4.477 4.320 0.011 0.000 0.216 179 A C 2.622 180.237 177.584 0.052 0.000 1.181 179 A CA 1.834 53.906 52.037 0.060 0.000 0.620 179 A CB -1.305 17.706 19.000 0.019 0.000 0.819 179 A HN 0.521 nan 8.150 nan 0.000 0.442 180 G N -1.652 107.188 108.800 0.066 0.000 2.394 180 G HA2 -0.208 3.758 3.960 0.011 0.000 0.215 180 G HA3 -0.208 3.758 3.960 0.011 0.000 0.215 180 G C 1.537 176.474 174.900 0.060 0.000 1.165 180 G CA 1.169 46.297 45.100 0.046 0.000 0.784 180 G HN 0.614 nan 8.290 nan 0.000 0.535 181 Y N 2.014 122.327 120.300 0.021 0.000 2.128 181 Y HA -0.180 4.381 4.550 0.018 0.000 0.284 181 Y C 2.595 178.520 175.900 0.042 0.000 1.154 181 Y CA 2.196 60.323 58.100 0.045 0.000 1.149 181 Y CB -0.387 38.125 38.460 0.086 0.000 0.976 181 Y HN 0.140 nan 8.280 nan 0.000 0.505 182 N N 0.505 119.121 118.700 -0.140 0.000 2.120 182 N HA -0.183 4.564 4.740 0.011 0.000 0.188 182 N C 2.008 177.406 175.510 -0.187 0.000 1.024 182 N CA 1.353 54.268 53.050 -0.226 0.000 0.852 182 N CB -0.478 38.009 38.487 0.001 0.000 1.003 182 N HN 0.551 nan 8.380 nan 0.000 0.424 183 A N 1.336 124.088 122.820 -0.112 0.000 1.902 183 A HA -0.024 4.302 4.320 0.011 0.000 0.217 183 A C 2.414 179.909 177.584 -0.148 0.000 1.181 183 A CA 1.909 53.885 52.037 -0.103 0.000 0.623 183 A CB -0.745 18.216 19.000 -0.066 0.000 0.818 183 A HN 0.337 nan 8.150 nan 0.000 0.443 184 A N -0.179 122.529 122.820 -0.186 0.000 1.902 184 A HA -0.160 4.166 4.320 0.011 0.000 0.217 184 A C 2.241 179.614 177.584 -0.351 0.000 1.181 184 A CA 1.856 53.749 52.037 -0.241 0.000 0.623 184 A CB -0.506 18.351 19.000 -0.239 0.000 0.818 184 A HN 0.601 nan 8.150 nan 0.000 0.443 185 R N -0.476 119.765 120.500 -0.432 0.000 2.073 185 R HA -0.123 4.223 4.340 0.011 0.000 0.234 185 R C 1.760 177.949 176.300 -0.184 0.000 1.134 185 R CA 1.928 57.805 56.100 -0.372 0.000 0.952 185 R CB -0.310 29.773 30.300 -0.362 0.000 0.850 185 R HN 0.404 nan 8.270 nan 0.000 0.433 186 I N 1.158 121.635 120.570 -0.155 0.000 2.286 186 I HA -0.098 4.079 4.170 0.011 0.000 0.245 186 I C 2.561 178.630 176.117 -0.081 0.000 1.104 186 I CA 1.369 62.617 61.300 -0.087 0.000 1.397 186 I CB -1.640 36.320 38.000 -0.067 0.000 1.072 186 I HN 0.317 nan 8.210 nan 0.000 0.417 187 A N 1.038 123.796 122.820 -0.103 0.000 1.908 187 A HA -0.288 4.038 4.320 0.011 0.000 0.218 187 A C 2.196 179.729 177.584 -0.084 0.000 1.181 187 A CA 2.346 54.332 52.037 -0.085 0.000 0.627 187 A CB -1.127 17.819 19.000 -0.090 0.000 0.818 187 A HN 0.508 nan 8.150 nan 0.000 0.445 188 N N -0.229 118.396 118.700 -0.125 0.000 2.120 188 N HA -0.051 4.695 4.740 0.011 0.000 0.188 188 N C 1.732 177.212 175.510 -0.050 0.000 1.024 188 N CA 1.848 54.831 53.050 -0.112 0.000 0.852 188 N CB -0.543 37.812 38.487 -0.219 0.000 1.003 188 N HN 0.300 nan 8.380 nan 0.000 0.424 189 G N 0.014 108.791 108.800 -0.039 0.000 2.432 189 G HA2 -0.195 3.772 3.960 0.011 0.000 0.219 189 G HA3 -0.195 3.772 3.960 0.011 0.000 0.219 189 G C 1.295 176.192 174.900 -0.006 0.000 1.135 189 G CA 0.633 45.732 45.100 -0.002 0.000 0.767 189 G HN 0.354 nan 8.290 nan 0.000 0.550 190 M N 0.271 119.860 119.600 -0.019 0.000 2.659 190 M HA 0.224 4.711 4.480 0.011 0.000 0.243 190 M C 1.841 178.133 176.300 -0.013 0.000 1.111 190 M CA 0.749 56.041 55.300 -0.014 0.000 1.070 190 M CB 0.401 32.990 32.600 -0.017 0.000 1.525 190 M HN 0.349 nan 8.290 nan 0.000 0.517 191 G N 0.522 109.314 108.800 -0.014 0.000 2.157 191 G HA2 -0.196 3.771 3.960 0.011 0.000 0.239 191 G HA3 -0.196 3.771 3.960 0.011 0.000 0.239 191 G C 0.216 175.108 174.900 -0.013 0.000 0.982 191 G CA -0.030 45.065 45.100 -0.008 0.000 0.650 191 G HN 0.686 nan 8.290 nan 0.000 0.527 192 A N 0.036 122.841 122.820 -0.024 0.000 2.406 192 A HA 0.639 4.965 4.320 0.011 0.000 0.243 192 A C 0.806 178.376 177.584 -0.022 0.000 1.082 192 A CA 1.150 53.170 52.037 -0.028 0.000 0.786 192 A CB 0.287 19.263 19.000 -0.039 0.000 1.029 192 A HN 0.834 nan 8.150 nan 0.000 0.495 193 T N 1.691 116.233 114.554 -0.020 0.000 2.729 193 T HA 0.454 4.810 4.350 0.011 0.000 0.296 193 T C -0.235 174.453 174.700 -0.020 0.000 0.928 193 T CA -0.128 61.969 62.100 -0.005 0.000 1.045 193 T CB 0.271 69.120 68.868 -0.032 0.000 0.902 193 T HN 0.414 nan 8.240 nan 0.000 0.500 194 V N 4.232 124.153 119.914 0.012 0.000 2.459 194 V HA 0.509 4.636 4.120 0.011 0.000 0.295 194 V C 0.290 176.408 176.094 0.040 0.000 1.029 194 V CA -0.782 61.508 62.300 -0.017 0.000 0.874 194 V CB 1.899 33.672 31.823 -0.083 0.000 0.985 194 V HN 0.903 nan 8.190 nan 0.000 0.438 195 T N 4.091 118.647 114.554 0.003 0.000 2.807 195 T HA 0.648 5.004 4.350 0.011 0.000 0.279 195 T C -0.510 174.197 174.700 0.013 0.000 0.993 195 T CA -0.430 61.691 62.100 0.034 0.000 0.970 195 T CB 1.755 70.614 68.868 -0.014 0.000 0.950 195 T HN 0.362 nan 8.240 nan 0.000 0.441 196 V N 4.427 124.360 119.914 0.032 0.000 2.495 196 V HA 0.561 4.688 4.120 0.011 0.000 0.298 196 V C -0.664 175.451 176.094 0.035 0.000 1.031 196 V CA -0.863 61.451 62.300 0.023 0.000 0.871 196 V CB 1.558 33.397 31.823 0.026 0.000 0.988 196 V HN 0.673 nan 8.190 nan 0.000 0.432 197 L N 4.154 125.387 121.223 0.018 0.000 2.334 197 L HA 0.779 5.125 4.340 0.011 0.000 0.273 197 L C -0.292 176.575 176.870 -0.005 0.000 1.013 197 L CA 0.046 54.888 54.840 0.004 0.000 0.816 197 L CB 1.723 43.768 42.059 -0.024 0.000 1.278 197 L HN 0.619 nan 8.230 nan 0.000 0.431 198 D N 0.133 120.519 120.400 -0.022 0.000 2.623 198 D HA 0.317 4.963 4.640 0.011 0.000 0.241 198 D C 0.242 176.483 176.300 -0.099 0.000 1.241 198 D CA -0.419 53.564 54.000 -0.028 0.000 0.788 198 D CB 2.132 42.951 40.800 0.031 0.000 1.413 198 D HN 0.480 nan 8.370 nan 0.000 0.429 199 I N -0.861 119.652 120.570 -0.095 0.000 3.419 199 I HA 0.222 4.398 4.170 0.011 0.000 0.286 199 I C 0.642 176.846 176.117 0.145 0.000 1.268 199 I CA 0.026 61.274 61.300 -0.087 0.000 1.414 199 I CB -0.035 37.921 38.000 -0.073 0.000 1.074 199 I HN -0.040 nan 8.210 nan 0.000 0.457 200 N N 2.266 121.029 118.700 0.104 0.000 2.462 200 N HA 0.314 5.060 4.740 0.011 0.000 0.242 200 N C 0.670 176.258 175.510 0.130 0.000 1.010 200 N CA -0.166 52.952 53.050 0.114 0.000 0.939 200 N CB 0.971 39.500 38.487 0.070 0.000 1.127 200 N HN 0.255 nan 8.380 nan 0.000 0.509 201 I N 1.535 122.196 120.570 0.152 0.000 2.394 201 I HA -0.208 3.969 4.170 0.011 0.000 0.251 201 I C 1.312 177.478 176.117 0.082 0.000 1.136 201 I CA 0.614 61.992 61.300 0.130 0.000 1.425 201 I CB 0.038 38.090 38.000 0.087 0.000 1.079 201 I HN 0.452 nan 8.210 nan 0.000 0.425 202 D N 1.484 121.922 120.400 0.064 0.000 2.133 202 D HA -0.224 4.422 4.640 0.011 0.000 0.195 202 D C 2.107 178.436 176.300 0.048 0.000 0.997 202 D CA 1.511 55.538 54.000 0.047 0.000 0.840 202 D CB -0.163 40.659 40.800 0.037 0.000 0.947 202 D HN 0.364 nan 8.370 nan 0.000 0.452 203 K N 0.144 120.578 120.400 0.057 0.000 2.097 203 K HA -0.017 4.310 4.320 0.011 0.000 0.205 203 K C 2.352 178.998 176.600 0.077 0.000 1.050 203 K CA 0.414 56.736 56.287 0.058 0.000 0.938 203 K CB -0.012 32.523 32.500 0.058 0.000 0.718 203 K HN 0.126 nan 8.250 nan 0.000 0.442 204 L N 0.105 121.380 121.223 0.087 0.000 2.093 204 L HA -0.113 4.234 4.340 0.011 0.000 0.208 204 L C 2.600 179.523 176.870 0.087 0.000 1.085 204 L CA 1.000 55.897 54.840 0.096 0.000 0.755 204 L CB -0.360 41.764 42.059 0.108 0.000 0.904 204 L HN 0.146 nan 8.230 nan 0.000 0.435 205 R N 0.190 120.732 120.500 0.071 0.000 2.096 205 R HA -0.197 4.150 4.340 0.011 0.000 0.235 205 R C 2.350 178.685 176.300 0.057 0.000 1.127 205 R CA 1.560 57.694 56.100 0.056 0.000 0.968 205 R CB -0.045 30.280 30.300 0.041 0.000 0.861 205 R HN 0.432 nan 8.270 nan 0.000 0.440 206 Q N 0.039 119.872 119.800 0.055 0.000 2.046 206 Q HA -0.140 4.207 4.340 0.011 0.000 0.200 206 Q C 2.238 178.295 176.000 0.096 0.000 0.975 206 Q CA 1.411 57.242 55.803 0.045 0.000 0.836 206 Q CB -0.056 28.691 28.738 0.015 0.000 0.896 206 Q HN 0.366 nan 8.270 nan 0.000 0.428 207 L N 0.564 121.878 121.223 0.152 0.000 2.083 207 L HA -0.229 4.117 4.340 0.011 0.000 0.209 207 L C 2.047 179.081 176.870 0.273 0.000 1.083 207 L CA 1.269 56.277 54.840 0.279 0.000 0.752 207 L CB -0.272 41.928 42.059 0.235 0.000 0.899 207 L HN 0.301 nan 8.230 nan 0.000 0.433 208 D N -0.330 120.163 120.400 0.156 0.000 2.144 208 D HA -0.180 4.467 4.640 0.011 0.000 0.199 208 D C 2.074 178.437 176.300 0.104 0.000 0.984 208 D CA 1.366 55.436 54.000 0.115 0.000 0.834 208 D CB 0.210 41.052 40.800 0.070 0.000 0.955 208 D HN 0.284 nan 8.370 nan 0.000 0.465 209 A N 0.144 123.011 122.820 0.079 0.000 1.898 209 A HA -0.073 4.253 4.320 0.011 0.000 0.214 209 A C 2.142 179.730 177.584 0.007 0.000 1.183 209 A CA 1.498 53.556 52.037 0.035 0.000 0.622 209 A CB -0.766 18.243 19.000 0.016 0.000 0.824 209 A HN 0.364 nan 8.150 nan 0.000 0.444 210 E N -1.181 119.020 120.200 0.003 0.000 2.118 210 E HA -0.179 4.177 4.350 0.011 0.000 0.195 210 E C 0.785 177.156 176.600 -0.382 0.000 0.992 210 E CA 1.405 57.695 56.400 -0.184 0.000 0.804 210 E CB -0.182 29.401 29.700 -0.196 0.000 0.741 210 E HN 0.614 nan 8.360 nan 0.000 0.458 211 F N -0.802 119.176 119.950 0.046 0.000 2.653 211 F HA 0.250 4.783 4.527 0.010 0.000 0.304 211 F C 0.356 176.157 175.800 0.001 0.000 1.092 211 F CA -0.415 57.600 58.000 0.026 0.000 1.279 211 F CB 0.335 39.350 39.000 0.026 0.000 1.044 211 F HN -0.040 nan 8.300 nan 0.000 0.564 212 C N 2.033 121.394 119.300 0.102 0.000 3.744 212 C HA -0.086 4.380 4.460 0.011 0.000 0.290 212 C C 1.838 176.857 174.990 0.048 0.000 1.385 212 C CA 0.511 59.562 59.018 0.055 0.000 2.099 212 C CB -2.095 25.662 27.740 0.027 0.000 1.359 212 C HN 1.080 nan 8.230 nan 0.000 0.629 213 G N -0.272 108.559 108.800 0.051 0.000 2.212 213 G HA2 -0.411 3.556 3.960 0.011 0.000 0.266 213 G HA3 -0.411 3.556 3.960 0.011 0.000 0.266 213 G C 0.955 175.786 174.900 -0.114 0.000 0.978 213 G CA 1.032 46.111 45.100 -0.035 0.000 0.632 213 G HN 0.788 nan 8.290 nan 0.000 0.537 214 R N 0.121 120.616 120.500 -0.008 0.000 2.096 214 R HA 0.172 4.518 4.340 0.011 0.000 0.235 214 R C 1.102 177.339 176.300 -0.104 0.000 1.127 214 R CA 0.954 57.032 56.100 -0.036 0.000 0.968 214 R CB -0.165 30.177 30.300 0.071 0.000 0.861 214 R HN 0.486 nan 8.270 nan 0.000 0.440 215 I N 1.834 122.345 120.570 -0.099 0.000 2.325 215 I HA 0.091 4.268 4.170 0.011 0.000 0.291 215 I C -0.354 175.708 176.117 -0.091 0.000 1.019 215 I CA -0.582 60.638 61.300 -0.133 0.000 1.302 215 I CB 1.124 38.939 38.000 -0.308 0.000 1.401 215 I HN 0.179 nan 8.210 nan 0.000 0.485 216 H N 3.423 122.478 119.070 -0.024 0.000 2.732 216 H HA 0.259 4.821 4.556 0.011 0.000 0.351 216 H C 0.235 175.572 175.328 0.014 0.000 1.090 216 H CA 0.082 56.133 56.048 0.005 0.000 1.431 216 H CB 0.697 30.459 29.762 0.001 0.000 1.447 216 H HN 0.555 nan 8.280 nan 0.000 0.582 217 T N 1.688 116.322 114.554 0.134 0.000 2.824 217 T HA 0.657 5.014 4.350 0.011 0.000 0.282 217 T C -0.337 174.436 174.700 0.122 0.000 0.993 217 T CA -1.310 60.856 62.100 0.109 0.000 0.967 217 T CB 1.534 70.458 68.868 0.094 0.000 0.960 217 T HN 0.384 nan 8.240 nan 0.000 0.441 218 R N 2.095 122.662 120.500 0.111 0.000 2.532 218 R HA 0.281 4.627 4.340 0.011 0.000 0.297 218 R C -1.105 175.279 176.300 0.141 0.000 0.984 218 R CA -0.827 55.349 56.100 0.126 0.000 0.884 218 R CB 1.682 32.038 30.300 0.093 0.000 1.182 218 R HN 0.900 nan 8.270 nan 0.000 0.442 219 Y N 1.265 121.599 120.300 0.056 0.000 2.712 219 Y HA -0.101 4.454 4.550 0.008 0.000 0.333 219 Y C 0.897 176.828 175.900 0.053 0.000 1.225 219 Y CA 0.924 59.054 58.100 0.050 0.000 1.499 219 Y CB 0.812 39.301 38.460 0.047 0.000 1.288 219 Y HN 0.547 nan 8.280 nan 0.000 0.575 220 S N 5.059 120.356 115.700 -0.672 0.000 3.983 220 S HA 0.117 4.593 4.470 0.011 0.000 0.194 220 S C -0.355 173.982 174.600 -0.439 0.000 1.464 220 S CA -0.296 57.652 58.200 -0.420 0.000 1.021 220 S CB -1.363 61.652 63.200 -0.309 0.000 1.424 220 S HN 0.698 nan 8.310 nan 0.000 0.473 221 S N 1.732 117.307 115.700 -0.208 0.000 2.617 221 S HA 0.603 5.080 4.470 0.011 0.000 0.269 221 S C 1.636 176.252 174.600 0.028 0.000 1.292 221 S CA -0.307 57.896 58.200 0.005 0.000 1.010 221 S CB 1.214 64.533 63.200 0.200 0.000 0.944 221 S HN 0.553 nan 8.310 nan 0.000 0.536 222 A N 1.316 124.167 122.820 0.052 0.000 1.903 222 A HA -0.143 4.183 4.320 0.011 0.000 0.219 222 A C 1.931 179.557 177.584 0.070 0.000 1.191 222 A CA 2.081 54.146 52.037 0.047 0.000 0.638 222 A CB -1.649 17.384 19.000 0.055 0.000 0.823 222 A HN 1.077 nan 8.150 nan 0.000 0.451 223 Y N 0.596 120.898 120.300 0.003 0.000 2.097 223 Y HA -0.221 4.335 4.550 0.010 0.000 0.282 223 Y C 2.481 178.382 175.900 0.001 0.000 1.152 223 Y CA 2.332 60.434 58.100 0.005 0.000 1.136 223 Y CB -0.084 38.388 38.460 0.020 0.000 0.975 223 Y HN 0.351 nan 8.280 nan 0.000 0.498 224 E N -0.061 120.217 120.200 0.130 0.000 2.072 224 E HA -0.190 4.167 4.350 0.011 0.000 0.191 224 E C 2.191 178.753 176.600 -0.062 0.000 0.985 224 E CA 1.169 57.588 56.400 0.033 0.000 0.801 224 E CB -0.657 29.115 29.700 0.120 0.000 0.750 224 E HN 0.468 nan 8.360 nan 0.000 0.452 225 L N 1.898 123.092 121.223 -0.048 0.000 1.994 225 L HA -0.178 4.169 4.340 0.011 0.000 0.208 225 L C 2.033 178.848 176.870 -0.091 0.000 1.071 225 L CA 1.862 56.665 54.840 -0.061 0.000 0.745 225 L CB -0.418 41.613 42.059 -0.047 0.000 0.892 225 L HN 0.040 nan 8.230 nan 0.000 0.431 226 E N -0.696 119.438 120.200 -0.110 0.000 2.085 226 E HA -0.191 4.165 4.350 0.011 0.000 0.194 226 E C 2.055 178.551 176.600 -0.172 0.000 0.994 226 E CA 1.072 57.391 56.400 -0.135 0.000 0.801 226 E CB -0.578 29.041 29.700 -0.136 0.000 0.743 226 E HN 0.693 nan 8.360 nan 0.000 0.453 227 G N 1.258 109.907 108.800 -0.252 0.000 2.418 227 G HA2 -0.237 3.730 3.960 0.011 0.000 0.217 227 G HA3 -0.237 3.730 3.960 0.011 0.000 0.217 227 G C 1.711 176.514 174.900 -0.162 0.000 1.158 227 G CA 0.904 45.846 45.100 -0.263 0.000 0.771 227 G HN 0.347 nan 8.290 nan 0.000 0.545 228 A N 0.043 122.783 122.820 -0.134 0.000 1.898 228 A HA 0.134 4.461 4.320 0.011 0.000 0.216 228 A C 2.585 180.112 177.584 -0.096 0.000 1.181 228 A CA 1.682 53.660 52.037 -0.099 0.000 0.620 228 A CB -0.579 18.377 19.000 -0.074 0.000 0.819 228 A HN 0.238 nan 8.150 nan 0.000 0.442 229 V N 0.229 120.083 119.914 -0.100 0.000 2.343 229 V HA -0.258 3.869 4.120 0.011 0.000 0.247 229 V C 2.395 178.433 176.094 -0.094 0.000 1.051 229 V CA 2.296 64.533 62.300 -0.106 0.000 1.036 229 V CB -0.638 31.115 31.823 -0.117 0.000 0.654 229 V HN 0.540 nan 8.190 nan 0.000 0.451 230 K N -0.266 120.082 120.400 -0.086 0.000 2.147 230 K HA -0.112 4.215 4.320 0.011 0.000 0.205 230 K C 2.219 178.784 176.600 -0.058 0.000 1.049 230 K CA 1.152 57.404 56.287 -0.059 0.000 0.936 230 K CB -0.160 32.309 32.500 -0.051 0.000 0.722 230 K HN 0.405 nan 8.250 nan 0.000 0.446 231 R N 0.210 120.667 120.500 -0.071 0.000 2.276 231 R HA 0.146 4.493 4.340 0.011 0.000 0.196 231 R C 0.395 176.655 176.300 -0.066 0.000 0.961 231 R CA -0.070 55.991 56.100 -0.066 0.000 1.024 231 R CB 0.351 30.606 30.300 -0.075 0.000 0.940 231 R HN 0.023 nan 8.270 nan 0.000 0.480 232 A N 1.225 124.001 122.820 -0.073 0.000 2.388 232 A HA 0.080 4.407 4.320 0.011 0.000 0.257 232 A C 0.216 177.761 177.584 -0.066 0.000 1.095 232 A CA -0.417 51.575 52.037 -0.074 0.000 0.791 232 A CB 0.477 19.424 19.000 -0.088 0.000 1.029 232 A HN 0.070 nan 8.150 nan 0.000 0.489 233 D N 0.113 120.478 120.400 -0.059 0.000 2.249 233 D HA 0.067 4.713 4.640 0.011 0.000 0.205 233 D C -0.095 176.171 176.300 -0.056 0.000 0.962 233 D CA 1.112 55.083 54.000 -0.050 0.000 0.860 233 D CB 0.226 41.001 40.800 -0.042 0.000 0.955 233 D HN 0.344 nan 8.370 nan 0.000 0.505 234 L N 0.650 121.833 121.223 -0.066 0.000 2.470 234 L HA 0.347 4.694 4.340 0.011 0.000 0.268 234 L C -1.529 175.290 176.870 -0.086 0.000 0.964 234 L CA -0.691 54.105 54.840 -0.073 0.000 0.839 234 L CB 2.384 44.409 42.059 -0.056 0.000 1.276 234 L HN -0.360 nan 8.230 nan 0.000 0.403 235 V N 6.154 126.000 119.914 -0.113 0.000 2.495 235 V HA 0.564 4.691 4.120 0.011 0.000 0.298 235 V C -0.192 175.900 176.094 -0.004 0.000 1.031 235 V CA -0.390 61.849 62.300 -0.101 0.000 0.871 235 V CB 1.809 33.488 31.823 -0.240 0.000 0.988 235 V HN 0.631 nan 8.190 nan 0.000 0.432 236 I N 3.612 124.211 120.570 0.048 0.000 2.410 236 I HA 0.525 4.701 4.170 0.011 0.000 0.286 236 I C 0.688 176.872 176.117 0.113 0.000 1.009 236 I CA -0.350 60.992 61.300 0.071 0.000 1.111 236 I CB 1.850 39.845 38.000 -0.009 0.000 1.262 236 I HN 0.739 nan 8.210 nan 0.000 0.443 237 G N 4.417 113.277 108.800 0.100 0.000 2.327 237 G HA2 0.560 4.527 3.960 0.011 0.000 0.302 237 G HA3 0.560 4.527 3.960 0.011 0.000 0.302 237 G C 0.121 174.930 174.900 -0.153 0.000 1.113 237 G CA -0.223 44.822 45.100 -0.091 0.000 0.921 237 G HN 0.779 nan 8.290 nan 0.000 0.425 238 A N 2.741 125.516 122.820 -0.075 0.000 2.663 238 A HA 0.517 4.844 4.320 0.011 0.000 0.273 238 A C 0.433 177.995 177.584 -0.036 0.000 0.932 238 A CA -0.022 51.981 52.037 -0.057 0.000 1.055 238 A CB -0.073 18.913 19.000 -0.022 0.000 1.206 238 A HN 1.415 nan 8.150 nan 0.000 0.485 239 V N -2.010 117.874 119.914 -0.051 0.000 2.997 239 V HA 0.908 5.035 4.120 0.011 0.000 0.311 239 V C -0.432 175.645 176.094 -0.028 0.000 1.066 239 V CA -0.846 61.438 62.300 -0.028 0.000 1.039 239 V CB 1.440 33.249 31.823 -0.024 0.000 1.081 239 V HN 0.632 nan 8.190 nan 0.000 0.467 240 L N 2.789 124.007 121.223 -0.009 0.000 2.549 240 L HA 0.710 5.056 4.340 0.011 0.000 0.259 240 L C -1.087 175.787 176.870 0.008 0.000 0.934 240 L CA -0.145 54.695 54.840 0.000 0.000 0.865 240 L CB 2.136 44.203 42.059 0.013 0.000 1.352 240 L HN 0.639 nan 8.230 nan 0.000 0.410 241 V N 5.765 125.684 119.914 0.009 0.000 2.357 241 V HA 0.501 4.627 4.120 0.011 0.000 0.284 241 V C -2.111 173.994 176.094 0.018 0.000 1.018 241 V CA -1.660 60.647 62.300 0.012 0.000 0.841 241 V CB 1.526 33.353 31.823 0.006 0.000 0.991 241 V HN 0.700 nan 8.190 nan 0.000 0.437 242 P HA 0.126 nan 4.420 nan 0.000 0.260 242 P C 1.055 178.372 177.300 0.028 0.000 1.172 242 P CA 1.414 64.534 63.100 0.033 0.000 0.760 242 P CB 0.402 32.121 31.700 0.032 0.000 0.773 243 G N 1.968 110.793 108.800 0.043 0.000 2.189 243 G HA2 -0.181 3.785 3.960 0.011 0.000 0.267 243 G HA3 -0.181 3.785 3.960 0.011 0.000 0.267 243 G C 0.396 175.312 174.900 0.027 0.000 0.975 243 G CA 0.140 45.263 45.100 0.038 0.000 0.644 243 G HN 0.876 nan 8.290 nan 0.000 0.537 244 A N -0.466 122.367 122.820 0.022 0.000 2.294 244 A HA 0.782 5.108 4.320 0.011 0.000 0.330 244 A C 0.452 178.046 177.584 0.016 0.000 1.133 244 A CA 0.232 52.275 52.037 0.010 0.000 0.836 244 A CB 0.784 19.785 19.000 0.001 0.000 1.190 244 A HN 0.635 nan 8.150 nan 0.000 0.492 245 K N 1.080 121.485 120.400 0.010 0.000 2.448 245 K HA 0.370 4.697 4.320 0.011 0.000 0.278 245 K C 0.350 176.949 176.600 -0.002 0.000 1.009 245 K CA 0.188 56.478 56.287 0.006 0.000 0.995 245 K CB 0.385 32.888 32.500 0.005 0.000 0.917 245 K HN 0.829 nan 8.250 nan 0.000 0.481 246 A N 5.944 128.756 122.820 -0.013 0.000 2.477 246 A HA 0.234 4.560 4.320 0.011 0.000 0.246 246 A C -2.107 175.470 177.584 -0.012 0.000 1.078 246 A CA -1.155 50.868 52.037 -0.024 0.000 0.770 246 A CB -0.319 18.648 19.000 -0.056 0.000 1.011 246 A HN 0.652 nan 8.150 nan 0.000 0.494 247 P HA 0.155 nan 4.420 nan 0.000 0.271 247 P C -0.935 176.375 177.300 0.016 0.000 1.218 247 P CA -0.214 62.889 63.100 0.005 0.000 0.780 247 P CB 0.569 32.272 31.700 0.005 0.000 0.901 248 K N 3.312 123.732 120.400 0.034 0.000 2.273 248 K HA 0.244 4.570 4.320 0.011 0.000 0.287 248 K C 0.858 177.503 176.600 0.075 0.000 1.089 248 K CA -0.273 56.054 56.287 0.066 0.000 0.909 248 K CB 0.502 33.045 32.500 0.072 0.000 1.123 248 K HN 0.497 nan 8.250 nan 0.000 0.473 249 L N 1.126 122.411 121.223 0.104 0.000 2.515 249 L HA 0.142 4.488 4.340 0.011 0.000 0.223 249 L C 0.346 177.279 176.870 0.105 0.000 1.079 249 L CA 0.105 54.999 54.840 0.090 0.000 0.857 249 L CB 0.571 42.676 42.059 0.077 0.000 1.050 249 L HN 0.083 nan 8.230 nan 0.000 0.476 250 V N 0.830 120.852 119.914 0.180 0.000 2.326 250 V HA 0.230 4.357 4.120 0.011 0.000 0.281 250 V C 0.306 176.478 176.094 0.130 0.000 1.015 250 V CA -0.721 61.646 62.300 0.110 0.000 0.823 250 V CB 1.245 33.074 31.823 0.010 0.000 1.009 250 V HN 0.273 nan 8.190 nan 0.000 0.436 251 S N 3.525 119.269 115.700 0.074 0.000 2.592 251 S HA 0.213 4.690 4.470 0.011 0.000 0.271 251 S C 0.988 175.650 174.600 0.103 0.000 1.326 251 S CA -0.473 57.776 58.200 0.082 0.000 1.024 251 S CB 0.834 64.056 63.200 0.036 0.000 0.921 251 S HN 0.595 nan 8.310 nan 0.000 0.527 252 N N 1.557 120.335 118.700 0.130 0.000 2.289 252 N HA -0.102 4.644 4.740 0.011 0.000 0.184 252 N C 1.858 177.460 175.510 0.153 0.000 1.016 252 N CA 1.343 54.503 53.050 0.182 0.000 0.872 252 N CB -0.771 37.822 38.487 0.178 0.000 0.973 252 N HN 0.742 nan 8.380 nan 0.000 0.433 253 S N 0.358 116.100 115.700 0.070 0.000 2.368 253 S HA -0.059 4.417 4.470 0.011 0.000 0.225 253 S C 1.823 176.385 174.600 -0.064 0.000 1.030 253 S CA 0.570 58.769 58.200 -0.002 0.000 0.999 253 S CB -0.255 62.930 63.200 -0.026 0.000 0.844 253 S HN 0.235 nan 8.310 nan 0.000 0.459 254 L N 1.819 123.000 121.223 -0.071 0.000 2.056 254 L HA 0.055 4.401 4.340 0.011 0.000 0.207 254 L C 2.330 179.188 176.870 -0.019 0.000 1.078 254 L CA 1.650 56.428 54.840 -0.104 0.000 0.749 254 L CB -0.897 41.111 42.059 -0.085 0.000 0.901 254 L HN 0.229 nan 8.230 nan 0.000 0.433 255 V N 0.342 120.275 119.914 0.031 0.000 2.392 255 V HA -0.316 3.810 4.120 0.011 0.000 0.249 255 V C 2.793 178.902 176.094 0.025 0.000 1.059 255 V CA 1.570 63.920 62.300 0.083 0.000 1.051 255 V CB -1.467 30.497 31.823 0.235 0.000 0.658 255 V HN 0.622 nan 8.190 nan 0.000 0.455 256 A N -1.009 121.713 122.820 -0.163 0.000 2.070 256 A HA -0.229 4.098 4.320 0.011 0.000 0.220 256 A C 1.855 179.375 177.584 -0.107 0.000 1.159 256 A CA 1.786 53.576 52.037 -0.413 0.000 0.656 256 A CB -0.661 17.944 19.000 -0.659 0.000 0.800 256 A HN 0.701 nan 8.150 nan 0.000 0.453 257 H N -1.483 117.497 119.070 -0.149 0.000 2.539 257 H HA 0.346 4.908 4.556 0.011 0.000 0.269 257 H C 0.659 175.940 175.328 -0.078 0.000 0.980 257 H CA -0.015 55.972 56.048 -0.101 0.000 1.152 257 H CB -0.124 29.585 29.762 -0.088 0.000 1.407 257 H HN 0.430 nan 8.280 nan 0.000 0.564 258 M N 0.515 120.133 119.600 0.029 0.000 2.202 258 M HA 0.140 4.627 4.480 0.011 0.000 0.316 258 M C 0.292 176.582 176.300 -0.016 0.000 1.138 258 M CA -0.167 55.131 55.300 -0.003 0.000 1.151 258 M CB 0.837 33.429 32.600 -0.012 0.000 1.422 258 M HN -0.024 nan 8.290 nan 0.000 0.471 259 K N 1.957 122.343 120.400 -0.023 0.000 2.401 259 K HA 0.150 4.477 4.320 0.011 0.000 0.278 259 K C -2.291 174.302 176.600 -0.012 0.000 1.018 259 K CA -1.169 55.104 56.287 -0.023 0.000 0.981 259 K CB -0.361 32.123 32.500 -0.027 0.000 0.933 259 K HN 0.277 nan 8.250 nan 0.000 0.477 260 P HA -0.045 nan 4.420 nan 0.000 0.264 260 P C 0.547 177.850 177.300 0.004 0.000 1.193 260 P CA 0.530 63.632 63.100 0.002 0.000 0.763 260 P CB 0.724 32.422 31.700 -0.002 0.000 0.810 261 G N 1.811 110.621 108.800 0.016 0.000 2.176 261 G HA2 -0.171 3.795 3.960 0.011 0.000 0.253 261 G HA3 -0.171 3.795 3.960 0.011 0.000 0.253 261 G C 0.445 175.351 174.900 0.011 0.000 0.979 261 G CA 0.057 45.167 45.100 0.017 0.000 0.641 261 G HN 0.872 nan 8.290 nan 0.000 0.530 262 A N -0.667 122.154 122.820 0.001 0.000 2.466 262 A HA 0.615 4.941 4.320 0.011 0.000 0.238 262 A C 0.516 178.092 177.584 -0.013 0.000 1.074 262 A CA 0.846 52.873 52.037 -0.017 0.000 0.774 262 A CB 0.794 19.773 19.000 -0.036 0.000 1.015 262 A HN 1.236 nan 8.150 nan 0.000 0.498 263 V N 1.918 121.809 119.914 -0.039 0.000 2.555 263 V HA 0.479 4.605 4.120 0.011 0.000 0.302 263 V C -0.798 175.215 176.094 -0.135 0.000 1.038 263 V CA -0.339 61.932 62.300 -0.048 0.000 0.887 263 V CB 1.369 33.188 31.823 -0.007 0.000 0.991 263 V HN 0.673 nan 8.190 nan 0.000 0.434 264 L N 5.200 126.290 121.223 -0.222 0.000 2.343 264 L HA 0.580 4.926 4.340 0.011 0.000 0.278 264 L C -0.405 176.386 176.870 -0.132 0.000 0.996 264 L CA -0.242 54.383 54.840 -0.357 0.000 0.831 264 L CB 1.954 43.417 42.059 -0.993 0.000 1.232 264 L HN 0.382 nan 8.230 nan 0.000 0.413 265 V N 1.842 121.774 119.914 0.029 0.000 2.350 265 V HA 0.289 4.415 4.120 0.011 0.000 0.276 265 V C -0.358 175.769 176.094 0.055 0.000 1.028 265 V CA -0.481 61.850 62.300 0.050 0.000 0.860 265 V CB 1.446 33.223 31.823 -0.076 0.000 0.990 265 V HN 0.600 nan 8.190 nan 0.000 0.453 266 D N 4.568 124.927 120.400 -0.070 0.000 2.479 266 D HA 0.338 4.985 4.640 0.011 0.000 0.218 266 D C 1.036 177.187 176.300 -0.248 0.000 1.131 266 D CA -0.139 53.588 54.000 -0.455 0.000 0.916 266 D CB 0.954 41.387 40.800 -0.612 0.000 1.022 266 D HN 0.470 nan 8.370 nan 0.000 0.515 267 I N 1.800 122.245 120.570 -0.209 0.000 2.394 267 I HA -0.174 4.002 4.170 0.011 0.000 0.251 267 I C 2.111 178.128 176.117 -0.166 0.000 1.136 267 I CA 0.549 61.767 61.300 -0.136 0.000 1.425 267 I CB -0.035 37.907 38.000 -0.096 0.000 1.079 267 I HN 0.336 nan 8.210 nan 0.000 0.425 268 A N 0.630 123.321 122.820 -0.216 0.000 2.239 268 A HA -0.076 4.251 4.320 0.011 0.000 0.209 268 A C 2.084 179.555 177.584 -0.188 0.000 1.171 268 A CA 0.426 52.351 52.037 -0.188 0.000 0.768 268 A CB -0.692 18.195 19.000 -0.189 0.000 0.790 268 A HN 0.369 nan 8.150 nan 0.000 0.478 269 I N 1.484 121.936 120.570 -0.196 0.000 2.315 269 I HA -0.278 3.898 4.170 0.011 0.000 0.251 269 I C 1.958 177.973 176.117 -0.170 0.000 1.125 269 I CA 2.177 63.386 61.300 -0.151 0.000 1.392 269 I CB -0.265 37.669 38.000 -0.110 0.000 1.065 269 I HN 0.577 nan 8.210 nan 0.000 0.424 270 D N -0.586 119.667 120.400 -0.245 0.000 2.263 270 D HA -0.225 4.421 4.640 0.011 0.000 0.208 270 D C 1.393 177.495 176.300 -0.329 0.000 0.971 270 D CA 1.088 54.830 54.000 -0.431 0.000 0.867 270 D CB -0.580 39.789 40.800 -0.719 0.000 0.929 270 D HN 0.433 nan 8.370 nan 0.000 0.492 271 Q N -0.590 119.113 119.800 -0.162 0.000 2.188 271 Q HA 0.341 4.687 4.340 0.011 0.000 0.212 271 Q C 1.071 177.046 176.000 -0.042 0.000 0.846 271 Q CA 0.458 56.231 55.803 -0.050 0.000 0.989 271 Q CB 1.143 29.875 28.738 -0.009 0.000 1.114 271 Q HN 0.555 nan 8.270 nan 0.000 0.488 272 G N -0.135 108.628 108.800 -0.062 0.000 2.238 272 G HA2 -0.137 3.829 3.960 0.011 0.000 0.217 272 G HA3 -0.137 3.829 3.960 0.011 0.000 0.217 272 G C 0.418 175.293 174.900 -0.042 0.000 0.996 272 G CA -0.038 45.040 45.100 -0.037 0.000 0.632 272 G HN 0.827 nan 8.290 nan 0.000 0.503 273 G N -1.762 106.986 108.800 -0.086 0.000 2.907 273 G HA2 0.251 4.217 3.960 0.011 0.000 0.686 273 G HA3 0.251 4.217 3.960 0.011 0.000 0.686 273 G C 1.020 175.839 174.900 -0.136 0.000 1.115 273 G CA 0.675 45.694 45.100 -0.135 0.000 0.760 273 G HN 2.032 nan 8.290 nan 0.000 0.620 274 C N 0.939 120.070 119.300 -0.282 0.000 2.697 274 C HA 0.662 5.128 4.460 0.011 0.000 0.267 274 C C 1.054 176.060 174.990 0.027 0.000 1.278 274 C CA -0.832 58.091 59.018 -0.159 0.000 1.708 274 C CB -1.766 25.876 27.740 -0.163 0.000 1.860 274 C HN 0.532 nan 8.230 nan 0.000 0.589 275 F N 1.479 121.462 119.950 0.054 0.000 2.421 275 F HA 0.348 4.882 4.527 0.011 0.000 0.337 275 F C 1.711 177.619 175.800 0.179 0.000 1.105 275 F CA -0.752 57.322 58.000 0.123 0.000 1.049 275 F CB 0.798 39.895 39.000 0.160 0.000 1.139 275 F HN 0.123 nan 8.300 nan 0.000 0.479 276 E N 2.566 122.977 120.200 0.352 0.000 2.097 276 E HA -0.173 4.183 4.350 0.011 0.000 0.196 276 E C 2.083 178.822 176.600 0.233 0.000 1.000 276 E CA 1.394 57.929 56.400 0.226 0.000 0.804 276 E CB -0.130 29.669 29.700 0.165 0.000 0.740 276 E HN 0.963 nan 8.360 nan 0.000 0.454 277 G N 0.207 109.200 108.800 0.322 0.000 2.848 277 G HA2 -0.041 3.925 3.960 0.011 0.000 0.208 277 G HA3 -0.041 3.925 3.960 0.011 0.000 0.208 277 G C 0.412 175.494 174.900 0.304 0.000 1.152 277 G CA -0.067 45.124 45.100 0.153 0.000 0.789 277 G HN 0.055 nan 8.290 nan 0.000 0.531 278 S N 0.269 116.284 115.700 0.526 0.000 2.564 278 S HA 0.503 4.980 4.470 0.011 0.000 0.278 278 S C 0.286 175.057 174.600 0.285 0.000 1.333 278 S CA -0.284 58.245 58.200 0.547 0.000 1.048 278 S CB 0.775 64.193 63.200 0.364 0.000 0.900 278 S HN 0.709 nan 8.310 nan 0.000 0.505 279 R N 1.689 122.366 120.500 0.295 0.000 2.698 279 R HA 0.579 4.925 4.340 0.011 0.000 0.275 279 R C -3.424 172.923 176.300 0.080 0.000 1.001 279 R CA -2.233 53.897 56.100 0.049 0.000 0.896 279 R CB 0.631 30.823 30.300 -0.180 0.000 1.218 279 R HN 0.250 nan 8.270 nan 0.000 0.462 280 P HA 0.039 nan 4.420 nan 0.000 0.271 280 P C -0.516 176.776 177.300 -0.014 0.000 1.220 280 P CA 0.009 63.105 63.100 -0.007 0.000 0.768 280 P CB 1.256 32.932 31.700 -0.040 0.000 0.848 281 T N -0.411 114.131 114.554 -0.019 0.000 2.919 281 T HA 0.743 5.100 4.350 0.011 0.000 0.282 281 T C 0.142 174.775 174.700 -0.112 0.000 1.020 281 T CA -0.579 61.497 62.100 -0.040 0.000 0.994 281 T CB 1.205 70.053 68.868 -0.034 0.000 1.180 281 T HN 0.513 nan 8.240 nan 0.000 0.566 282 T N -2.144 112.358 114.554 -0.087 0.000 2.926 282 T HA 0.450 4.807 4.350 0.011 0.000 0.289 282 T C 0.372 174.998 174.700 -0.122 0.000 1.054 282 T CA -0.884 61.164 62.100 -0.087 0.000 1.015 282 T CB 0.850 69.730 68.868 0.020 0.000 1.167 282 T HN 0.552 nan 8.240 nan 0.000 0.526 283 Y N 0.377 120.656 120.300 -0.035 0.000 2.274 283 Y HA -0.127 4.429 4.550 0.010 0.000 0.290 283 Y C 2.275 178.148 175.900 -0.045 0.000 1.145 283 Y CA 1.321 59.412 58.100 -0.015 0.000 1.203 283 Y CB -0.125 38.363 38.460 0.047 0.000 0.984 283 Y HN 0.655 nan 8.280 nan 0.000 0.533 284 D N -1.285 119.152 120.400 0.061 0.000 2.117 284 D HA -0.133 4.513 4.640 0.011 0.000 0.197 284 D C 0.275 176.283 176.300 -0.487 0.000 0.987 284 D CA 1.538 55.431 54.000 -0.178 0.000 0.829 284 D CB -0.127 40.583 40.800 -0.151 0.000 0.961 284 D HN 0.405 nan 8.370 nan 0.000 0.460 285 H N -0.956 118.134 119.070 0.033 0.000 2.607 285 H HA 0.161 4.724 4.556 0.011 0.000 0.248 285 H C -1.791 173.512 175.328 -0.042 0.000 1.355 285 H CA -1.087 54.974 56.048 0.021 0.000 1.524 285 H CB 1.966 31.741 29.762 0.021 0.000 1.563 285 H HN 0.076 nan 8.280 nan 0.000 0.509 286 P HA -0.062 nan 4.420 nan 0.000 0.227 286 P C 0.721 177.812 177.300 -0.348 0.000 1.161 286 P CA 0.714 63.593 63.100 -0.367 0.000 0.788 286 P CB 0.593 31.979 31.700 -0.524 0.000 0.822 287 T N -1.784 112.719 114.554 -0.085 0.000 2.924 287 T HA 0.672 5.029 4.350 0.011 0.000 0.291 287 T C -0.560 174.232 174.700 0.152 0.000 1.045 287 T CA -0.792 61.277 62.100 -0.051 0.000 1.015 287 T CB 1.778 70.610 68.868 -0.060 0.000 1.103 287 T HN 0.062 nan 8.240 nan 0.000 0.496 288 F N -1.079 118.898 119.950 0.045 0.000 2.685 288 F HA 0.878 5.411 4.527 0.010 0.000 0.315 288 F C -0.703 175.111 175.800 0.024 0.000 1.126 288 F CA -1.923 56.088 58.000 0.019 0.000 0.950 288 F CB 0.863 39.847 39.000 -0.027 0.000 1.360 288 F HN 0.850 nan 8.300 nan 0.000 0.469 289 A N 1.346 124.257 122.820 0.151 0.000 2.328 289 A HA 0.634 4.961 4.320 0.011 0.000 0.284 289 A C -0.836 176.731 177.584 -0.028 0.000 1.160 289 A CA -0.296 51.759 52.037 0.030 0.000 0.818 289 A CB 0.804 19.829 19.000 0.042 0.000 1.087 289 A HN 1.767 nan 8.150 nan 0.000 0.504 290 V N 5.037 124.850 119.914 -0.168 0.000 2.483 290 V HA 0.583 4.709 4.120 0.011 0.000 0.297 290 V C 0.479 176.517 176.094 -0.094 0.000 1.027 290 V CA -0.241 61.889 62.300 -0.283 0.000 0.855 290 V CB 0.104 31.535 31.823 -0.653 0.000 0.995 290 V HN 1.147 nan 8.190 nan 0.000 0.424 291 H N 3.716 122.758 119.070 -0.046 0.000 1.452 291 H HA -0.206 4.356 4.556 0.010 0.000 0.090 291 H C 0.150 175.476 175.328 -0.004 0.000 0.968 291 H CA 1.938 57.977 56.048 -0.016 0.000 1.901 291 H CB -0.872 28.888 29.762 -0.003 0.000 2.257 291 H HN 0.851 nan 8.280 nan 0.000 0.961 292 D N 2.092 122.591 120.400 0.164 0.000 2.358 292 D HA 0.115 4.762 4.640 0.011 0.000 0.224 292 D C 0.875 177.217 176.300 0.070 0.000 1.123 292 D CA 0.789 54.838 54.000 0.082 0.000 0.833 292 D CB 0.167 40.999 40.800 0.052 0.000 0.946 292 D HN 0.446 nan 8.370 nan 0.000 0.505 293 T N -2.048 112.562 114.554 0.094 0.000 2.938 293 T HA 0.591 4.948 4.350 0.011 0.000 0.285 293 T C -0.465 174.294 174.700 0.099 0.000 1.028 293 T CA -0.882 61.277 62.100 0.098 0.000 1.005 293 T CB 2.204 71.162 68.868 0.151 0.000 1.157 293 T HN -0.153 nan 8.240 nan 0.000 0.550 294 L N 1.313 122.595 121.223 0.099 0.000 2.325 294 L HA 0.660 5.006 4.340 0.011 0.000 0.281 294 L C -1.517 175.405 176.870 0.087 0.000 1.004 294 L CA -0.881 53.994 54.840 0.059 0.000 0.823 294 L CB 0.869 42.960 42.059 0.054 0.000 1.236 294 L HN 0.661 nan 8.230 nan 0.000 0.415 295 F N 4.218 123.915 119.950 -0.421 0.000 2.422 295 F HA 0.388 4.922 4.527 0.011 0.000 0.333 295 F C -0.628 174.944 175.800 -0.381 0.000 1.095 295 F CA -0.439 57.279 58.000 -0.470 0.000 1.038 295 F CB 1.280 39.721 39.000 -0.933 0.000 1.156 295 F HN 0.355 nan 8.300 nan 0.000 0.483 296 Y N 2.529 122.713 120.300 -0.192 0.000 2.326 296 Y HA 0.457 5.013 4.550 0.010 0.000 0.331 296 Y C -0.806 175.040 175.900 -0.089 0.000 0.962 296 Y CA -0.742 57.257 58.100 -0.169 0.000 1.167 296 Y CB 1.194 39.525 38.460 -0.216 0.000 1.148 296 Y HN 0.579 nan 8.280 nan 0.000 0.463 297 C N 6.474 125.708 119.300 -0.109 0.000 3.359 297 C HA 0.362 4.828 4.460 0.011 0.000 0.194 297 C C -0.639 174.277 174.990 -0.122 0.000 1.659 297 C CA -0.927 58.085 59.018 -0.009 0.000 1.338 297 C CB -1.092 26.751 27.740 0.171 0.000 2.109 297 C HN 0.589 nan 8.230 nan 0.000 0.518 298 V N 2.075 121.863 119.914 -0.211 0.000 2.432 298 V HA 0.378 4.505 4.120 0.011 0.000 0.271 298 V C 1.193 177.186 176.094 -0.168 0.000 1.046 298 V CA 0.545 62.675 62.300 -0.282 0.000 0.945 298 V CB 1.328 32.831 31.823 -0.534 0.000 0.992 298 V HN 0.720 nan 8.190 nan 0.000 0.471 299 A N 4.587 127.315 122.820 -0.153 0.000 2.251 299 A HA 0.095 4.421 4.320 0.011 0.000 0.209 299 A C 1.001 178.510 177.584 -0.126 0.000 1.187 299 A CA 0.449 52.393 52.037 -0.155 0.000 0.823 299 A CB -0.322 18.583 19.000 -0.158 0.000 0.846 299 A HN 0.879 nan 8.150 nan 0.000 0.486 300 N N -0.971 117.687 118.700 -0.071 0.000 2.646 300 N HA 0.183 4.929 4.740 0.011 0.000 0.303 300 N C 0.373 175.962 175.510 0.132 0.000 1.921 300 N CA -0.317 52.745 53.050 0.019 0.000 0.872 300 N CB -0.500 38.026 38.487 0.064 0.000 1.327 300 N HN 0.237 nan 8.380 nan 0.000 0.492 301 M N 0.109 119.758 119.600 0.082 0.000 2.082 301 M HA -0.058 4.429 4.480 0.011 0.000 0.258 301 M C -0.814 175.676 176.300 0.316 0.000 1.069 301 M CA 2.169 57.598 55.300 0.215 0.000 1.102 301 M CB -1.334 31.340 32.600 0.122 0.000 1.336 301 M HN 0.112 nan 8.290 nan 0.000 0.404 302 P HA -0.051 nan 4.420 nan 0.000 0.228 302 P C 0.801 178.206 177.300 0.175 0.000 1.151 302 P CA 1.304 64.496 63.100 0.154 0.000 0.770 302 P CB -0.232 31.530 31.700 0.104 0.000 0.786 303 A N 0.372 123.329 122.820 0.229 0.000 2.024 303 A HA -0.187 4.139 4.320 0.011 0.000 0.220 303 A C 2.260 179.961 177.584 0.195 0.000 1.164 303 A CA 2.095 54.264 52.037 0.220 0.000 0.643 303 A CB -1.441 17.695 19.000 0.227 0.000 0.806 303 A HN 0.362 nan 8.150 nan 0.000 0.451 304 S N -0.596 115.122 115.700 0.031 0.000 2.522 304 S HA 0.085 4.562 4.470 0.011 0.000 0.227 304 S C 0.736 175.291 174.600 -0.076 0.000 0.986 304 S CA 0.787 58.874 58.200 -0.187 0.000 0.929 304 S CB -0.520 62.364 63.200 -0.526 0.000 0.769 304 S HN 1.080 nan 8.310 nan 0.000 0.529 305 V N -1.884 118.039 119.914 0.016 0.000 2.666 305 V HA 0.487 4.614 4.120 0.011 0.000 0.306 305 V C -1.950 174.180 176.094 0.059 0.000 1.156 305 V CA -1.599 60.711 62.300 0.016 0.000 1.274 305 V CB 0.596 32.435 31.823 0.026 0.000 1.536 305 V HN 0.056 nan 8.190 nan 0.000 0.640 306 P HA -0.133 nan 4.420 nan 0.000 0.220 306 P C 1.392 178.769 177.300 0.129 0.000 1.148 306 P CA 1.379 64.547 63.100 0.113 0.000 0.803 306 P CB 0.424 32.208 31.700 0.140 0.000 0.782 307 K N -0.596 119.868 120.400 0.106 0.000 2.147 307 K HA -0.064 4.262 4.320 0.011 0.000 0.205 307 K C 2.097 178.819 176.600 0.204 0.000 1.049 307 K CA 1.761 58.144 56.287 0.160 0.000 0.936 307 K CB -0.477 32.060 32.500 0.061 0.000 0.722 307 K HN 0.188 nan 8.250 nan 0.000 0.446 308 T N 0.137 114.771 114.554 0.132 0.000 2.814 308 T HA -0.092 4.264 4.350 0.011 0.000 0.254 308 T C 2.124 176.924 174.700 0.167 0.000 1.037 308 T CA 1.520 63.697 62.100 0.129 0.000 1.143 308 T CB -0.100 68.813 68.868 0.076 0.000 0.866 308 T HN 0.317 nan 8.240 nan 0.000 0.431 309 S N 0.967 116.750 115.700 0.139 0.000 2.446 309 S HA -0.045 4.432 4.470 0.011 0.000 0.225 309 S C 2.138 176.801 174.600 0.106 0.000 1.016 309 S CA 0.889 59.163 58.200 0.123 0.000 0.943 309 S CB -0.906 62.362 63.200 0.115 0.000 0.786 309 S HN 0.336 nan 8.310 nan 0.000 0.508 310 T N 1.436 116.039 114.554 0.082 0.000 2.684 310 T HA -0.052 4.305 4.350 0.011 0.000 0.267 310 T C 1.333 175.952 174.700 -0.135 0.000 1.036 310 T CA 1.797 63.867 62.100 -0.051 0.000 1.148 310 T CB -0.539 68.236 68.868 -0.156 0.000 0.863 310 T HN 0.562 nan 8.240 nan 0.000 0.436 311 Y N 1.268 121.596 120.300 0.048 0.000 2.200 311 Y HA 0.063 4.619 4.550 0.010 0.000 0.290 311 Y C 2.725 178.645 175.900 0.033 0.000 1.137 311 Y CA 0.673 58.795 58.100 0.036 0.000 1.163 311 Y CB -0.780 37.696 38.460 0.027 0.000 0.988 311 Y HN 0.176 nan 8.280 nan 0.000 0.518 312 A N -0.087 122.841 122.820 0.179 0.000 1.908 312 A HA -0.214 4.112 4.320 0.011 0.000 0.218 312 A C 2.180 179.806 177.584 0.069 0.000 1.181 312 A CA 1.893 53.999 52.037 0.115 0.000 0.627 312 A CB -1.049 18.015 19.000 0.106 0.000 0.818 312 A HN 0.440 nan 8.150 nan 0.000 0.445 313 L N 0.262 121.513 121.223 0.046 0.000 2.023 313 L HA -0.098 4.248 4.340 0.011 0.000 0.205 313 L C 2.752 179.573 176.870 -0.082 0.000 1.073 313 L CA 3.006 57.836 54.840 -0.015 0.000 0.745 313 L CB -1.015 41.047 42.059 0.005 0.000 0.900 313 L HN 0.547 nan 8.230 nan 0.000 0.435 314 T N -3.294 111.225 114.554 -0.058 0.000 2.904 314 T HA -0.101 4.255 4.350 0.011 0.000 0.267 314 T C 1.797 176.497 174.700 0.001 0.000 1.059 314 T CA 1.036 63.102 62.100 -0.057 0.000 1.137 314 T CB -0.705 68.123 68.868 -0.066 0.000 0.879 314 T HN 0.301 nan 8.240 nan 0.000 0.467 315 N N 2.565 121.291 118.700 0.043 0.000 2.094 315 N HA -0.050 4.696 4.740 0.011 0.000 0.191 315 N C 2.125 177.664 175.510 0.049 0.000 1.023 315 N CA 1.766 54.853 53.050 0.062 0.000 0.857 315 N CB -0.785 37.750 38.487 0.080 0.000 1.013 315 N HN 0.665 nan 8.380 nan 0.000 0.426 316 A N 0.130 122.968 122.820 0.030 0.000 1.898 316 A HA -0.060 4.266 4.320 0.011 0.000 0.214 316 A C 2.355 179.988 177.584 0.082 0.000 1.183 316 A CA 1.942 54.008 52.037 0.049 0.000 0.622 316 A CB -0.985 18.019 19.000 0.008 0.000 0.824 316 A HN 0.492 nan 8.150 nan 0.000 0.444 317 T N -3.417 111.108 114.554 -0.048 0.000 2.942 317 T HA -0.070 4.287 4.350 0.011 0.000 0.265 317 T C 1.856 176.655 174.700 0.164 0.000 1.062 317 T CA 1.342 63.413 62.100 -0.048 0.000 1.139 317 T CB -0.310 68.301 68.868 -0.429 0.000 0.883 317 T HN 0.096 nan 8.240 nan 0.000 0.468 318 M N 1.967 121.618 119.600 0.085 0.000 2.106 318 M HA 0.032 4.518 4.480 0.011 0.000 0.259 318 M C -0.740 175.610 176.300 0.084 0.000 1.068 318 M CA 0.951 56.302 55.300 0.085 0.000 1.100 318 M CB -2.172 30.459 32.600 0.051 0.000 1.351 318 M HN 0.231 nan 8.290 nan 0.000 0.404 319 P HA -0.146 nan 4.420 nan 0.000 0.218 319 P C 1.162 178.391 177.300 -0.119 0.000 1.148 319 P CA 1.376 64.426 63.100 -0.083 0.000 0.822 319 P CB -0.294 31.282 31.700 -0.206 0.000 0.784 320 Y N -1.268 119.089 120.300 0.094 0.000 2.243 320 Y HA -0.112 4.442 4.550 0.006 0.000 0.293 320 Y C 2.405 178.362 175.900 0.095 0.000 1.124 320 Y CA 0.623 58.793 58.100 0.116 0.000 1.159 320 Y CB -1.307 37.302 38.460 0.248 0.000 1.008 320 Y HN -0.281 nan 8.280 nan 0.000 0.527 321 V N 0.433 120.546 119.914 0.332 0.000 2.332 321 V HA -0.328 3.799 4.120 0.011 0.000 0.248 321 V C 2.215 178.333 176.094 0.040 0.000 1.055 321 V CA 1.850 64.274 62.300 0.207 0.000 1.038 321 V CB -0.814 31.123 31.823 0.190 0.000 0.651 321 V HN 0.402 nan 8.190 nan 0.000 0.450 322 L N -0.540 120.700 121.223 0.028 0.000 2.093 322 L HA -0.176 4.171 4.340 0.011 0.000 0.208 322 L C 2.562 179.411 176.870 -0.036 0.000 1.085 322 L CA 1.605 56.434 54.840 -0.018 0.000 0.755 322 L CB -0.631 41.430 42.059 0.003 0.000 0.904 322 L HN 0.372 nan 8.230 nan 0.000 0.435 323 E N 0.232 120.432 120.200 0.001 0.000 2.051 323 E HA -0.214 4.142 4.350 0.011 0.000 0.192 323 E C 2.352 178.972 176.600 0.034 0.000 0.991 323 E CA 1.085 57.522 56.400 0.061 0.000 0.799 323 E CB -0.137 29.600 29.700 0.061 0.000 0.748 323 E HN 0.422 nan 8.360 nan 0.000 0.449 324 L N 0.441 121.650 121.223 -0.024 0.000 2.083 324 L HA -0.177 4.170 4.340 0.011 0.000 0.209 324 L C 2.516 179.328 176.870 -0.096 0.000 1.083 324 L CA 1.009 55.812 54.840 -0.061 0.000 0.752 324 L CB -0.355 41.618 42.059 -0.144 0.000 0.899 324 L HN 0.156 nan 8.230 nan 0.000 0.433 325 A N -0.394 122.315 122.820 -0.184 0.000 1.872 325 A HA -0.195 4.131 4.320 0.011 0.000 0.214 325 A C 1.928 179.369 177.584 -0.238 0.000 1.187 325 A CA 1.718 53.520 52.037 -0.393 0.000 0.614 325 A CB -0.452 18.076 19.000 -0.787 0.000 0.826 325 A HN 0.311 nan 8.150 nan 0.000 0.442 326 D N -0.959 119.334 120.400 -0.178 0.000 2.144 326 D HA -0.100 4.546 4.640 0.011 0.000 0.199 326 D C 1.295 177.349 176.300 -0.410 0.000 0.984 326 D CA 1.341 55.176 54.000 -0.276 0.000 0.834 326 D CB -0.184 40.212 40.800 -0.674 0.000 0.955 326 D HN 0.646 nan 8.370 nan 0.000 0.465 327 H N -1.501 117.578 119.070 0.015 0.000 3.241 327 H HA 0.399 4.962 4.556 0.011 0.000 0.260 327 H C 1.240 176.534 175.328 -0.058 0.000 1.084 327 H CA 0.614 56.647 56.048 -0.025 0.000 1.203 327 H CB 0.988 30.723 29.762 -0.045 0.000 1.524 327 H HN 0.098 nan 8.280 nan 0.000 0.521 328 G N 1.584 110.404 108.800 0.033 0.000 2.814 328 G HA2 -0.257 3.709 3.960 0.011 0.000 0.677 328 G HA3 -0.257 3.709 3.960 0.011 0.000 0.677 328 G C 0.956 175.847 174.900 -0.016 0.000 1.429 328 G CA -0.069 45.034 45.100 0.005 0.000 0.868 328 G HN 0.453 nan 8.290 nan 0.000 0.553 329 W N 1.050 122.302 121.300 -0.081 0.000 2.358 329 W HA -0.062 4.603 4.660 0.008 0.000 0.303 329 W C 1.974 178.432 176.519 -0.101 0.000 1.208 329 W CA 1.434 58.710 57.345 -0.114 0.000 1.274 329 W CB -0.594 28.780 29.460 -0.145 0.000 1.138 329 W HN 0.710 nan 8.180 nan 0.000 0.515 330 R N 1.110 120.914 120.500 -1.160 0.000 2.062 330 R HA -0.086 4.261 4.340 0.011 0.000 0.231 330 R C 2.796 178.803 176.300 -0.487 0.000 1.136 330 R CA 2.252 57.643 56.100 -1.182 0.000 0.948 330 R CB -0.676 28.848 30.300 -1.293 0.000 0.845 330 R HN 0.216 nan 8.270 nan 0.000 0.430 331 A N 0.455 123.073 122.820 -0.338 0.000 1.930 331 A HA -0.048 4.278 4.320 0.011 0.000 0.217 331 A C 2.258 179.761 177.584 -0.135 0.000 1.175 331 A CA 1.492 53.411 52.037 -0.197 0.000 0.627 331 A CB -0.558 18.358 19.000 -0.140 0.000 0.815 331 A HN 0.478 nan 8.150 nan 0.000 0.443 332 A N -0.820 121.959 122.820 -0.068 0.000 1.877 332 A HA -0.192 4.134 4.320 0.011 0.000 0.216 332 A C 2.295 179.871 177.584 -0.014 0.000 1.186 332 A CA 1.757 53.788 52.037 -0.009 0.000 0.620 332 A CB -1.285 17.738 19.000 0.039 0.000 0.822 332 A HN 0.593 nan 8.150 nan 0.000 0.443 333 C N -1.146 118.148 119.300 -0.010 0.000 2.440 333 C HA -0.016 4.450 4.460 0.011 0.000 0.278 333 C C 2.828 177.812 174.990 -0.010 0.000 1.295 333 C CA 0.819 59.853 59.018 0.026 0.000 1.738 333 C CB -1.326 26.476 27.740 0.104 0.000 1.987 333 C HN 0.572 nan 8.230 nan 0.000 0.492 334 R N 0.785 121.244 120.500 -0.070 0.000 2.081 334 R HA -0.117 4.229 4.340 0.011 0.000 0.235 334 R C 2.252 178.518 176.300 -0.057 0.000 1.131 334 R CA 1.723 57.779 56.100 -0.073 0.000 0.960 334 R CB -0.388 29.843 30.300 -0.114 0.000 0.856 334 R HN 0.470 nan 8.270 nan 0.000 0.436 335 S N 0.263 115.920 115.700 -0.070 0.000 2.436 335 S HA -0.032 4.444 4.470 0.011 0.000 0.228 335 S C 0.632 175.215 174.600 -0.029 0.000 1.014 335 S CA 0.429 58.587 58.200 -0.069 0.000 0.950 335 S CB 0.032 63.163 63.200 -0.115 0.000 0.784 335 S HN 0.207 nan 8.310 nan 0.000 0.504 336 N N 0.668 119.368 118.700 0.000 0.000 2.617 336 N HA 0.318 5.064 4.740 0.011 0.000 0.263 336 N C -2.607 172.943 175.510 0.066 0.000 1.074 336 N CA -2.140 50.935 53.050 0.042 0.000 0.841 336 N CB 1.560 40.088 38.487 0.069 0.000 1.221 336 N HN -0.164 nan 8.380 nan 0.000 0.529 337 P HA -0.109 nan 4.420 nan 0.000 0.216 337 P C 0.973 178.321 177.300 0.080 0.000 1.150 337 P CA 1.191 64.327 63.100 0.059 0.000 0.843 337 P CB 0.343 32.072 31.700 0.047 0.000 0.787 338 A N -0.217 122.667 122.820 0.106 0.000 1.865 338 A HA -0.190 4.136 4.320 0.011 0.000 0.217 338 A C 2.297 179.951 177.584 0.116 0.000 1.191 338 A CA 1.437 53.548 52.037 0.124 0.000 0.623 338 A CB -1.673 17.440 19.000 0.189 0.000 0.826 338 A HN 0.131 nan 8.150 nan 0.000 0.444 339 L N -0.675 120.653 121.223 0.175 0.000 2.013 339 L HA -0.252 4.094 4.340 0.011 0.000 0.212 339 L C 2.956 179.872 176.870 0.077 0.000 1.073 339 L CA 1.658 56.576 54.840 0.130 0.000 0.753 339 L CB -0.540 41.630 42.059 0.185 0.000 0.890 339 L HN 0.463 nan 8.230 nan 0.000 0.432 340 A N -0.457 122.414 122.820 0.084 0.000 2.024 340 A HA -0.264 4.062 4.320 0.011 0.000 0.220 340 A C 2.155 179.786 177.584 0.079 0.000 1.164 340 A CA 1.816 53.904 52.037 0.085 0.000 0.643 340 A CB -0.377 18.671 19.000 0.079 0.000 0.806 340 A HN 0.406 nan 8.150 nan 0.000 0.451 341 K N -0.817 119.625 120.400 0.069 0.000 2.365 341 K HA -0.024 4.303 4.320 0.011 0.000 0.199 341 K C 1.824 178.458 176.600 0.056 0.000 1.045 341 K CA 0.769 57.093 56.287 0.062 0.000 0.962 341 K CB -0.226 32.307 32.500 0.055 0.000 0.759 341 K HN 0.469 nan 8.250 nan 0.000 0.469 342 G N 0.552 109.385 108.800 0.055 0.000 2.623 342 G HA2 -0.046 3.920 3.960 0.011 0.000 0.214 342 G HA3 -0.046 3.920 3.960 0.011 0.000 0.214 342 G C 0.367 175.293 174.900 0.043 0.000 1.138 342 G CA -0.250 44.885 45.100 0.058 0.000 0.794 342 G HN 0.108 nan 8.290 nan 0.000 0.535 343 L N 1.624 122.870 121.223 0.039 0.000 2.667 343 L HA -0.013 4.333 4.340 0.011 0.000 0.278 343 L C 1.246 178.126 176.870 0.016 0.000 1.217 343 L CA -0.142 54.705 54.840 0.012 0.000 0.935 343 L CB 0.968 43.055 42.059 0.046 0.000 1.193 343 L HN 0.111 nan 8.230 nan 0.000 0.493 344 S N -0.261 115.428 115.700 -0.019 0.000 3.039 344 S HA 0.125 4.601 4.470 0.011 0.000 0.251 344 S C 0.339 174.935 174.600 -0.007 0.000 1.064 344 S CA 0.386 58.585 58.200 -0.001 0.000 0.822 344 S CB 0.903 64.095 63.200 -0.014 0.000 0.802 344 S HN 0.824 nan 8.310 nan 0.000 0.519 345 T N -0.256 114.268 114.554 -0.050 0.000 2.896 345 T HA 0.716 5.072 4.350 0.011 0.000 0.297 345 T C -1.456 173.203 174.700 -0.069 0.000 1.108 345 T CA -0.523 61.549 62.100 -0.046 0.000 1.004 345 T CB 2.251 71.088 68.868 -0.052 0.000 1.159 345 T HN 0.264 nan 8.240 nan 0.000 0.499 346 H N 0.155 119.124 119.070 -0.169 0.000 3.188 346 H HA 0.304 4.867 4.556 0.011 0.000 0.325 346 H C -0.558 174.717 175.328 -0.088 0.000 1.033 346 H CA -0.243 55.673 56.048 -0.219 0.000 1.443 346 H CB 0.720 30.282 29.762 -0.334 0.000 1.968 346 H HN 0.977 nan 8.280 nan 0.000 0.449 347 E N 3.716 123.653 120.200 -0.439 0.000 2.360 347 E HA -0.259 4.098 4.350 0.011 0.000 0.238 347 E C 0.857 177.377 176.600 -0.133 0.000 1.186 347 E CA 1.042 57.275 56.400 -0.279 0.000 0.719 347 E CB -1.411 28.049 29.700 -0.400 0.000 1.236 347 E HN 1.221 nan 8.360 nan 0.000 0.386 348 G N -1.508 107.237 108.800 -0.093 0.000 2.176 348 G HA2 -0.269 3.697 3.960 0.011 0.000 0.253 348 G HA3 -0.269 3.697 3.960 0.011 0.000 0.253 348 G C 0.236 175.110 174.900 -0.044 0.000 0.979 348 G CA 0.176 45.241 45.100 -0.059 0.000 0.641 348 G HN 0.979 nan 8.290 nan 0.000 0.530 349 A N -0.027 122.768 122.820 -0.042 0.000 2.290 349 A HA 0.792 5.119 4.320 0.011 0.000 0.310 349 A C -0.089 177.498 177.584 0.006 0.000 1.202 349 A CA -0.419 51.608 52.037 -0.017 0.000 0.837 349 A CB 1.228 20.221 19.000 -0.011 0.000 1.139 349 A HN 1.388 nan 8.150 nan 0.000 0.509 350 L N 3.376 124.617 121.223 0.030 0.000 2.281 350 L HA 0.422 4.769 4.340 0.011 0.000 0.285 350 L C 0.108 177.072 176.870 0.156 0.000 1.074 350 L CA 0.172 55.057 54.840 0.076 0.000 0.817 350 L CB 0.496 42.607 42.059 0.087 0.000 1.168 350 L HN 0.702 nan 8.230 nan 0.000 0.434 351 L N 3.468 124.783 121.223 0.154 0.000 2.667 351 L HA 0.300 4.647 4.340 0.011 0.000 0.232 351 L C 0.620 177.695 176.870 0.343 0.000 1.138 351 L CA 0.076 55.049 54.840 0.221 0.000 0.921 351 L CB 0.024 42.151 42.059 0.113 0.000 1.180 351 L HN 0.689 nan 8.230 nan 0.000 0.487 352 S N -0.140 115.709 115.700 0.248 0.000 2.456 352 S HA 0.163 4.640 4.470 0.011 0.000 0.316 352 S C 0.865 175.380 174.600 -0.141 0.000 1.089 352 S CA -0.613 57.634 58.200 0.079 0.000 1.101 352 S CB 1.724 64.941 63.200 0.029 0.000 0.995 352 S HN 0.323 nan 8.310 nan 0.000 0.468 353 E N 3.495 123.334 120.200 -0.601 0.000 2.106 353 E HA -0.148 4.209 4.350 0.011 0.000 0.192 353 E C 1.925 178.273 176.600 -0.420 0.000 0.984 353 E CA 0.915 56.679 56.400 -1.060 0.000 0.806 353 E CB 0.035 29.007 29.700 -1.214 0.000 0.750 353 E HN 0.633 nan 8.360 nan 0.000 0.458 354 R N -0.003 120.351 120.500 -0.243 0.000 2.075 354 R HA -0.074 4.272 4.340 0.011 0.000 0.232 354 R C 2.165 178.418 176.300 -0.078 0.000 1.126 354 R CA 1.270 57.293 56.100 -0.127 0.000 0.963 354 R CB -0.614 29.639 30.300 -0.077 0.000 0.858 354 R HN 0.088 nan 8.270 nan 0.000 0.435 355 V N 0.764 120.644 119.914 -0.057 0.000 2.287 355 V HA -0.249 3.878 4.120 0.011 0.000 0.248 355 V C 2.340 178.426 176.094 -0.013 0.000 1.053 355 V CA 2.022 64.312 62.300 -0.018 0.000 1.027 355 V CB -1.014 30.812 31.823 0.005 0.000 0.646 355 V HN 0.519 nan 8.190 nan 0.000 0.447 356 A N -0.239 122.570 122.820 -0.018 0.000 1.883 356 A HA -0.258 4.069 4.320 0.011 0.000 0.217 356 A C 2.404 179.988 177.584 0.001 0.000 1.186 356 A CA 2.677 54.727 52.037 0.021 0.000 0.624 356 A CB -1.093 17.960 19.000 0.089 0.000 0.822 356 A HN 0.516 nan 8.150 nan 0.000 0.444 357 T N 0.175 114.704 114.554 -0.041 0.000 2.684 357 T HA -0.141 4.215 4.350 0.011 0.000 0.267 357 T C 1.537 176.229 174.700 -0.014 0.000 1.036 357 T CA 1.624 63.705 62.100 -0.031 0.000 1.148 357 T CB -0.446 68.388 68.868 -0.057 0.000 0.863 357 T HN 0.459 nan 8.240 nan 0.000 0.436 358 D N 0.847 121.238 120.400 -0.016 0.000 2.178 358 D HA 0.025 4.672 4.640 0.011 0.000 0.202 358 D C 1.906 178.207 176.300 0.002 0.000 0.974 358 D CA 0.732 54.728 54.000 -0.006 0.000 0.841 358 D CB -0.141 40.657 40.800 -0.004 0.000 0.953 358 D HN 0.341 nan 8.370 nan 0.000 0.478 359 L N -0.884 120.342 121.223 0.004 0.000 2.477 359 L HA 0.215 4.561 4.340 0.011 0.000 0.220 359 L C 1.057 177.933 176.870 0.009 0.000 1.106 359 L CA 0.271 55.115 54.840 0.007 0.000 0.851 359 L CB 0.083 42.147 42.059 0.009 0.000 0.994 359 L HN 0.033 nan 8.230 nan 0.000 0.462 360 G N 1.341 110.147 108.800 0.011 0.000 2.326 360 G HA2 -0.193 3.774 3.960 0.011 0.000 0.286 360 G HA3 -0.193 3.774 3.960 0.011 0.000 0.286 360 G C -0.456 174.456 174.900 0.021 0.000 1.096 360 G CA 0.058 45.167 45.100 0.015 0.000 1.003 360 G HN 0.094 nan 8.290 nan 0.000 0.503 361 V N 0.395 120.328 119.914 0.031 0.000 2.925 361 V HA 0.646 4.772 4.120 0.011 0.000 0.311 361 V C -2.039 174.095 176.094 0.067 0.000 1.104 361 V CA -1.720 60.603 62.300 0.038 0.000 0.954 361 V CB 2.529 34.370 31.823 0.029 0.000 1.022 361 V HN 0.215 nan 8.190 nan 0.000 0.427 362 P HA 0.169 nan 4.420 nan 0.000 0.268 362 P C -1.121 176.267 177.300 0.148 0.000 1.204 362 P CA 0.214 63.365 63.100 0.086 0.000 0.768 362 P CB 0.161 31.886 31.700 0.041 0.000 0.842 363 F N 2.627 122.581 119.950 0.007 0.000 2.421 363 F HA 0.526 5.059 4.527 0.010 0.000 0.337 363 F C 0.042 175.851 175.800 0.014 0.000 1.105 363 F CA -0.399 57.607 58.000 0.010 0.000 1.049 363 F CB 1.332 40.340 39.000 0.012 0.000 1.139 363 F HN 0.224 nan 8.300 nan 0.000 0.479 364 T N 4.850 119.030 114.554 -0.624 0.000 2.841 364 T HA 0.284 4.640 4.350 0.011 0.000 0.283 364 T C -0.756 173.371 174.700 -0.956 0.000 1.000 364 T CA -0.843 60.841 62.100 -0.693 0.000 0.977 364 T CB 1.174 69.891 68.868 -0.252 0.000 0.979 364 T HN 0.669 nan 8.240 nan 0.000 0.446 365 E N 4.917 124.654 120.200 -0.772 0.000 2.415 365 E HA 0.123 4.479 4.350 0.011 0.000 0.263 365 E C -1.395 175.134 176.600 -0.117 0.000 0.995 365 E CA -1.648 54.508 56.400 -0.407 0.000 0.915 365 E CB 1.530 31.116 29.700 -0.190 0.000 0.951 365 E HN 0.555 nan 8.360 nan 0.000 0.449 366 P HA -0.108 nan 4.420 nan 0.000 0.221 366 P C 0.964 178.310 177.300 0.076 0.000 1.150 366 P CA 0.886 64.036 63.100 0.084 0.000 0.800 366 P CB 0.241 32.020 31.700 0.132 0.000 0.787 367 A N 1.081 123.934 122.820 0.055 0.000 2.019 367 A HA -0.173 4.153 4.320 0.011 0.000 0.219 367 A C 2.493 180.093 177.584 0.027 0.000 1.164 367 A CA 2.183 54.243 52.037 0.040 0.000 0.644 367 A CB -1.511 17.509 19.000 0.034 0.000 0.805 367 A HN 0.395 nan 8.150 nan 0.000 0.449 368 S N 0.165 115.875 115.700 0.016 0.000 2.382 368 S HA -0.139 4.338 4.470 0.011 0.000 0.228 368 S C 1.753 176.384 174.600 0.052 0.000 1.027 368 S CA 1.646 59.856 58.200 0.016 0.000 0.991 368 S CB -1.126 62.066 63.200 -0.013 0.000 0.823 368 S HN 1.128 nan 8.310 nan 0.000 0.469 369 V N -1.210 118.761 119.914 0.095 0.000 3.541 369 V HA 0.381 4.508 4.120 0.011 0.000 0.267 369 V C 1.830 178.001 176.094 0.129 0.000 1.213 369 V CA 0.682 63.088 62.300 0.178 0.000 1.149 369 V CB -0.749 31.252 31.823 0.295 0.000 0.822 369 V HN 0.490 nan 8.190 nan 0.000 0.462 370 L N 0.510 121.766 121.223 0.056 0.000 2.470 370 L HA 0.530 4.876 4.340 0.011 0.000 0.219 370 L C 1.973 178.804 176.870 -0.066 0.000 1.071 370 L CA 0.504 55.316 54.840 -0.046 0.000 0.850 370 L CB -0.260 41.795 42.059 -0.007 0.000 1.040 370 L HN 0.395 nan 8.230 nan 0.000 0.475 371 A N 0.000 122.805 122.820 -0.024 0.000 2.254 371 A HA 0.000 4.326 4.320 0.011 0.000 0.244 371 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 371 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 371 A HN 0.000 nan 8.150 nan 0.000 0.486