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 2voe_1_D 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 0.000 176.386 176.300 0.143 0.000 1.140 1 M CA 0.000 55.394 55.300 0.157 0.000 0.988 1 M CB 0.000 32.672 32.600 0.120 0.000 1.302 2 R N 2.567 123.101 120.500 0.056 0.000 2.407 2 R HA 0.839 5.179 4.340 -0.000 0.000 0.303 2 R C -1.305 174.984 176.300 -0.019 0.000 0.981 2 R CA -0.974 55.142 56.100 0.026 0.000 0.905 2 R CB 2.160 32.469 30.300 0.016 0.000 1.099 2 R HN 0.553 nan 8.270 nan 0.000 0.459 3 V N 1.579 121.471 119.914 -0.036 0.000 2.487 3 V HA 0.635 4.754 4.120 -0.000 0.000 0.298 3 V C 0.267 176.308 176.094 -0.090 0.000 1.028 3 V CA -0.861 61.397 62.300 -0.070 0.000 0.860 3 V CB 1.846 33.620 31.823 -0.081 0.000 0.991 3 V HN 0.960 nan 8.190 nan 0.000 0.427 4 G N 3.630 112.357 108.800 -0.123 0.000 2.482 4 G HA2 0.799 4.759 3.960 -0.000 0.000 0.317 4 G HA3 0.799 4.759 3.960 -0.000 0.000 0.317 4 G C -1.516 173.258 174.900 -0.211 0.000 1.241 4 G CA -0.571 44.430 45.100 -0.164 0.000 0.967 4 G HN 0.524 nan 8.290 nan 0.000 0.482 5 I N 2.841 123.279 120.570 -0.220 0.000 2.497 5 I HA 0.357 4.527 4.170 -0.000 0.000 0.284 5 I C -2.350 173.643 176.117 -0.206 0.000 1.060 5 I CA -1.900 59.267 61.300 -0.221 0.000 1.071 5 I CB 2.919 40.787 38.000 -0.220 0.000 1.216 5 I HN 0.225 nan 8.210 nan 0.000 0.442 6 P HA 0.299 nan 4.420 nan 0.000 0.284 6 P C -0.331 176.952 177.300 -0.027 0.000 1.258 6 P CA -0.499 62.537 63.100 -0.107 0.000 0.824 6 P CB 0.759 32.384 31.700 -0.124 0.000 1.038 7 T N 2.449 117.018 114.554 0.024 0.000 2.946 7 T HA 0.012 4.362 4.350 -0.000 0.000 0.312 7 T C 0.480 175.216 174.700 0.060 0.000 1.066 7 T CA 0.260 62.389 62.100 0.047 0.000 1.138 7 T CB -0.168 68.735 68.868 0.058 0.000 1.014 7 T HN 0.326 nan 8.240 nan 0.000 0.544 8 E N 2.245 122.475 120.200 0.049 0.000 2.360 8 E HA 0.091 4.441 4.350 -0.000 0.000 0.269 8 E C 1.269 177.882 176.600 0.023 0.000 1.022 8 E CA 0.052 56.479 56.400 0.045 0.000 0.887 8 E CB 1.109 30.830 29.700 0.035 0.000 0.990 8 E HN 0.833 nan 8.360 nan 0.000 0.426 9 T N -0.267 114.307 114.554 0.033 0.000 3.015 9 T HA 0.071 4.421 4.350 -0.000 0.000 0.250 9 T C 0.901 175.587 174.700 -0.024 0.000 1.057 9 T CA -0.203 61.903 62.100 0.009 0.000 1.066 9 T CB 0.375 69.260 68.868 0.027 0.000 0.959 9 T HN 0.141 nan 8.240 nan 0.000 0.488 10 K N 3.526 123.914 120.400 -0.021 0.000 2.527 10 K HA 0.028 4.348 4.320 -0.000 0.000 0.278 10 K C 0.464 177.014 176.600 -0.084 0.000 0.981 10 K CA -0.063 56.202 56.287 -0.037 0.000 1.009 10 K CB 0.245 32.737 32.500 -0.013 0.000 0.895 10 K HN 0.630 nan 8.250 nan 0.000 0.493 11 N N 3.044 121.702 118.700 -0.071 0.000 2.525 11 N HA -0.011 4.729 4.740 -0.000 0.000 0.271 11 N C -0.808 174.616 175.510 -0.142 0.000 1.194 11 N CA -0.540 52.446 53.050 -0.107 0.000 0.964 11 N CB 0.552 39.010 38.487 -0.049 0.000 1.126 11 N HN 0.593 nan 8.380 nan 0.000 0.452 12 N N -0.571 117.929 118.700 -0.333 0.000 2.727 12 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 12 N C -1.110 174.117 175.510 -0.472 0.000 1.048 12 N CA 0.971 53.698 53.050 -0.538 0.000 0.714 12 N CB -0.704 37.834 38.487 0.086 0.000 0.959 12 N HN 0.762 nan 8.380 nan 0.000 0.544 13 E N -0.052 119.806 120.200 -0.571 0.000 2.155 13 E HA 0.406 4.756 4.350 -0.000 0.000 0.264 13 E C -0.380 175.955 176.600 -0.441 0.000 0.886 13 E CA -0.603 55.614 56.400 -0.304 0.000 0.752 13 E CB 0.262 29.903 29.700 -0.099 0.000 1.133 13 E HN 0.159 nan 8.360 nan 0.000 0.414 14 F N 2.306 122.276 119.950 0.034 0.000 2.678 14 F HA 0.387 4.914 4.527 -0.000 0.000 0.305 14 F C 0.985 176.818 175.800 0.054 0.000 1.090 14 F CA -0.442 57.575 58.000 0.027 0.000 1.272 14 F CB 0.411 39.406 39.000 -0.009 0.000 1.060 14 F HN 0.118 nan 8.300 nan 0.000 0.576 15 R N 0.114 120.734 120.500 0.200 0.000 2.541 15 R HA 0.619 4.959 4.340 -0.000 0.000 0.263 15 R C -0.849 175.534 176.300 0.139 0.000 1.112 15 R CA -0.641 55.562 56.100 0.173 0.000 1.170 15 R CB 1.735 32.136 30.300 0.168 0.000 1.167 15 R HN -0.035 nan 8.270 nan 0.000 0.582 16 V N -0.197 119.793 119.914 0.126 0.000 2.925 16 V HA 0.480 4.599 4.120 -0.000 0.000 0.311 16 V C -0.269 175.869 176.094 0.074 0.000 1.104 16 V CA -0.373 61.989 62.300 0.104 0.000 0.954 16 V CB 2.042 33.954 31.823 0.149 0.000 1.022 16 V HN 0.887 nan 8.190 nan 0.000 0.427 17 A N 5.310 128.155 122.820 0.042 0.000 2.276 17 A HA 0.530 4.850 4.320 -0.000 0.000 0.212 17 A C 0.226 177.810 177.584 -0.000 0.000 1.230 17 A CA 0.725 52.781 52.037 0.031 0.000 0.844 17 A CB -0.623 18.399 19.000 0.037 0.000 0.860 17 A HN 1.037 nan 8.150 nan 0.000 0.486 18 I N -1.540 119.034 120.570 0.006 0.000 2.918 18 I HA 0.456 4.626 4.170 -0.000 0.000 0.301 18 I C -0.352 175.821 176.117 0.093 0.000 1.312 18 I CA 0.038 61.343 61.300 0.009 0.000 1.007 18 I CB 2.300 40.280 38.000 -0.034 0.000 1.281 18 I HN 0.106 nan 8.210 nan 0.000 0.440 19 T N 2.076 116.648 114.554 0.030 0.000 2.926 19 T HA 0.592 4.942 4.350 -0.000 0.000 0.289 19 T C -2.435 172.358 174.700 0.155 0.000 1.054 19 T CA -1.845 60.248 62.100 -0.011 0.000 1.015 19 T CB 1.666 70.254 68.868 -0.466 0.000 1.167 19 T HN 0.333 nan 8.240 nan 0.000 0.526 20 P HA -0.127 nan 4.420 nan 0.000 0.216 20 P C 1.779 179.136 177.300 0.096 0.000 1.153 20 P CA 1.936 65.115 63.100 0.131 0.000 0.858 20 P CB -0.370 31.336 31.700 0.010 0.000 0.789 21 A N -0.124 122.734 122.820 0.063 0.000 1.896 21 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 21 A C 2.532 180.145 177.584 0.048 0.000 1.206 21 A CA 2.654 54.726 52.037 0.059 0.000 0.647 21 A CB -1.993 17.047 19.000 0.067 0.000 0.828 21 A HN 0.319 nan 8.150 nan 0.000 0.455 22 G N -1.278 107.544 108.800 0.037 0.000 2.408 22 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.217 22 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.217 22 G C 1.506 176.432 174.900 0.044 0.000 1.150 22 G CA 1.095 46.213 45.100 0.030 0.000 0.776 22 G HN 0.361 nan 8.290 nan 0.000 0.542 23 V N 1.604 121.562 119.914 0.074 0.000 2.287 23 V HA -0.182 3.937 4.120 -0.000 0.000 0.248 23 V C 3.333 179.465 176.094 0.063 0.000 1.053 23 V CA 2.154 64.497 62.300 0.072 0.000 1.027 23 V CB -0.832 31.072 31.823 0.134 0.000 0.646 23 V HN 0.471 nan 8.190 nan 0.000 0.447 24 A N -0.510 122.350 122.820 0.067 0.000 1.902 24 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 24 A C 2.169 179.780 177.584 0.044 0.000 1.181 24 A CA 1.924 53.993 52.037 0.053 0.000 0.623 24 A CB -0.522 18.507 19.000 0.049 0.000 0.818 24 A HN 0.513 nan 8.150 nan 0.000 0.443 25 E N -0.457 119.768 120.200 0.042 0.000 2.085 25 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 25 E C 1.772 178.404 176.600 0.054 0.000 0.994 25 E CA 0.942 57.365 56.400 0.038 0.000 0.801 25 E CB -0.276 29.442 29.700 0.031 0.000 0.743 25 E HN 0.367 nan 8.360 nan 0.000 0.453 26 L N 0.103 121.364 121.223 0.063 0.000 2.044 26 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 26 L C 2.235 179.180 176.870 0.125 0.000 1.075 26 L CA 1.815 56.721 54.840 0.111 0.000 0.747 26 L CB -1.244 40.854 42.059 0.065 0.000 0.903 26 L HN 0.168 nan 8.230 nan 0.000 0.435 27 T N -0.839 113.757 114.554 0.070 0.000 2.607 27 T HA -0.306 4.044 4.350 -0.000 0.000 0.267 27 T C 1.991 176.700 174.700 0.015 0.000 1.049 27 T CA 1.762 63.886 62.100 0.041 0.000 1.162 27 T CB -0.287 68.601 68.868 0.033 0.000 0.863 27 T HN 0.195 nan 8.240 nan 0.000 0.424 28 R N 0.846 121.357 120.500 0.018 0.000 2.204 28 R HA -0.100 4.240 4.340 -0.000 0.000 0.253 28 R C 2.098 178.387 176.300 -0.017 0.000 1.172 28 R CA 1.405 57.506 56.100 0.003 0.000 0.994 28 R CB -0.065 30.242 30.300 0.012 0.000 0.874 28 R HN 0.263 nan 8.270 nan 0.000 0.462 29 R N -1.183 119.310 120.500 -0.012 0.000 2.359 29 R HA 0.100 4.439 4.340 -0.000 0.000 0.231 29 R C 0.475 176.632 176.300 -0.238 0.000 0.913 29 R CA 0.573 56.632 56.100 -0.068 0.000 1.075 29 R CB 0.791 31.112 30.300 0.036 0.000 1.087 29 R HN 0.487 nan 8.270 nan 0.000 0.515 30 G N 1.297 109.997 108.800 -0.166 0.000 2.147 30 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 30 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 30 G C -0.403 174.336 174.900 -0.268 0.000 1.005 30 G CA 0.138 45.117 45.100 -0.202 0.000 0.713 30 G HN 0.483 nan 8.290 nan 0.000 0.515 31 H N 0.077 119.133 119.070 -0.024 0.000 2.483 31 H HA 0.660 5.216 4.556 -0.000 0.000 0.338 31 H C 0.516 175.832 175.328 -0.020 0.000 1.152 31 H CA 0.440 56.473 56.048 -0.025 0.000 1.264 31 H CB 1.075 30.819 29.762 -0.030 0.000 1.510 31 H HN 0.532 nan 8.280 nan 0.000 0.530 32 E N 1.553 121.819 120.200 0.110 0.000 2.216 32 E HA 0.514 4.864 4.350 -0.000 0.000 0.279 32 E C -0.949 175.668 176.600 0.028 0.000 0.997 32 E CA -0.862 55.567 56.400 0.047 0.000 0.817 32 E CB 1.177 30.893 29.700 0.026 0.000 1.096 32 E HN 0.413 nan 8.360 nan 0.000 0.393 33 V N 3.191 123.106 119.914 0.003 0.000 2.384 33 V HA 0.464 4.584 4.120 -0.000 0.000 0.287 33 V C -0.330 175.728 176.094 -0.060 0.000 1.020 33 V CA -0.567 61.711 62.300 -0.036 0.000 0.850 33 V CB 1.001 32.798 31.823 -0.043 0.000 0.987 33 V HN 0.747 nan 8.190 nan 0.000 0.436 34 L N 6.447 127.621 121.223 -0.082 0.000 2.287 34 L HA 0.627 4.967 4.340 -0.000 0.000 0.287 34 L C -0.509 176.275 176.870 -0.143 0.000 1.022 34 L CA -0.016 54.772 54.840 -0.087 0.000 0.814 34 L CB 1.433 43.453 42.059 -0.066 0.000 1.217 34 L HN 0.473 nan 8.230 nan 0.000 0.420 35 I N 2.669 123.144 120.570 -0.158 0.000 2.498 35 I HA 0.252 4.422 4.170 -0.000 0.000 0.290 35 I C -0.169 175.866 176.117 -0.136 0.000 1.032 35 I CA -0.647 60.514 61.300 -0.233 0.000 1.073 35 I CB 2.204 39.925 38.000 -0.465 0.000 1.251 35 I HN 0.609 nan 8.210 nan 0.000 0.426 36 Q N 4.358 124.094 119.800 -0.107 0.000 2.271 36 Q HA 0.291 4.631 4.340 -0.000 0.000 0.273 36 Q C 0.131 176.127 176.000 -0.006 0.000 1.051 36 Q CA -0.447 55.336 55.803 -0.033 0.000 0.901 36 Q CB 1.010 29.745 28.738 -0.005 0.000 1.174 36 Q HN 0.766 nan 8.270 nan 0.000 0.385 37 A N 3.344 126.176 122.820 0.020 0.000 2.600 37 A HA 0.204 4.524 4.320 -0.000 0.000 0.244 37 A C 1.277 178.901 177.584 0.067 0.000 1.016 37 A CA 1.025 53.092 52.037 0.051 0.000 0.778 37 A CB -0.611 18.416 19.000 0.046 0.000 0.920 37 A HN 1.239 nan 8.150 nan 0.000 0.513 38 G N 1.176 110.036 108.800 0.099 0.000 2.225 38 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.254 38 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.254 38 G C 1.346 176.320 174.900 0.124 0.000 0.988 38 G CA 1.162 46.324 45.100 0.104 0.000 0.625 38 G HN 2.148 nan 8.290 nan 0.000 0.527 39 A N 0.273 123.164 122.820 0.119 0.000 2.032 39 A HA 0.288 4.607 4.320 -0.000 0.000 0.221 39 A C 2.517 180.223 177.584 0.203 0.000 1.165 39 A CA 2.365 54.471 52.037 0.116 0.000 0.645 39 A CB -0.603 18.410 19.000 0.022 0.000 0.807 39 A HN 1.713 nan 8.150 nan 0.000 0.453 40 G N -1.730 107.264 108.800 0.323 0.000 3.126 40 G HA2 0.200 4.160 3.960 -0.000 0.000 0.224 40 G HA3 0.200 4.160 3.960 -0.000 0.000 0.224 40 G C 1.071 176.068 174.900 0.163 0.000 1.142 40 G CA 0.570 45.862 45.100 0.321 0.000 0.759 40 G HN 0.570 nan 8.290 nan 0.000 0.550 41 E N 0.445 120.732 120.200 0.146 0.000 2.077 41 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 41 E C 2.642 179.304 176.600 0.103 0.000 0.989 41 E CA 1.011 57.472 56.400 0.101 0.000 0.800 41 E CB -0.141 29.617 29.700 0.096 0.000 0.746 41 E HN 0.346 nan 8.360 nan 0.000 0.452 42 G N -0.436 108.460 108.800 0.159 0.000 2.448 42 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.219 42 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.219 42 G C 1.412 176.383 174.900 0.119 0.000 1.127 42 G CA 0.766 45.991 45.100 0.207 0.000 0.766 42 G HN 0.140 nan 8.290 nan 0.000 0.552 43 S N 0.126 115.901 115.700 0.124 0.000 2.597 43 S HA 0.478 4.948 4.470 -0.000 0.000 0.224 43 S C 1.387 176.030 174.600 0.072 0.000 0.955 43 S CA 0.478 58.743 58.200 0.108 0.000 0.933 43 S CB 0.155 63.438 63.200 0.140 0.000 0.788 43 S HN 1.171 nan 8.310 nan 0.000 0.488 44 A N 1.079 123.922 122.820 0.038 0.000 2.799 44 A HA -0.209 4.111 4.320 -0.000 0.000 0.287 44 A C 0.185 177.762 177.584 -0.013 0.000 1.484 44 A CA 0.676 52.717 52.037 0.008 0.000 0.813 44 A CB -2.254 16.741 19.000 -0.008 0.000 1.009 44 A HN 0.555 nan 8.150 nan 0.000 0.545 45 I N 1.700 122.248 120.570 -0.037 0.000 2.328 45 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 45 I C 1.112 177.126 176.117 -0.171 0.000 1.012 45 I CA 0.125 61.314 61.300 -0.184 0.000 1.195 45 I CB 1.542 39.319 38.000 -0.370 0.000 1.350 45 I HN 0.480 nan 8.210 nan 0.000 0.464 46 T N 0.319 114.787 114.554 -0.144 0.000 2.828 46 T HA 0.133 4.483 4.350 -0.000 0.000 0.290 46 T C 0.884 175.577 174.700 -0.012 0.000 1.019 46 T CA -0.692 61.379 62.100 -0.048 0.000 1.031 46 T CB 1.280 70.132 68.868 -0.026 0.000 1.001 46 T HN 0.452 nan 8.240 nan 0.000 0.531 47 D N 0.985 121.444 120.400 0.098 0.000 2.123 47 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 47 D C 2.367 178.746 176.300 0.132 0.000 0.992 47 D CA 1.671 55.779 54.000 0.180 0.000 0.833 47 D CB -0.666 40.213 40.800 0.130 0.000 0.954 47 D HN 0.749 nan 8.370 nan 0.000 0.455 48 A N 1.542 124.398 122.820 0.060 0.000 1.908 48 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 48 A C 1.887 179.486 177.584 0.026 0.000 1.181 48 A CA 1.817 53.878 52.037 0.041 0.000 0.627 48 A CB -0.426 18.585 19.000 0.019 0.000 0.818 48 A HN 0.045 nan 8.150 nan 0.000 0.445 49 D N -0.844 119.534 120.400 -0.037 0.000 2.104 49 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 49 D C 1.637 177.909 176.300 -0.046 0.000 0.994 49 D CA 1.240 55.181 54.000 -0.097 0.000 0.830 49 D CB -0.417 40.244 40.800 -0.232 0.000 0.959 49 D HN 0.427 nan 8.370 nan 0.000 0.452 50 F N 1.470 121.432 119.950 0.020 0.000 2.113 50 F HA -0.070 4.457 4.527 -0.000 0.000 0.297 50 F C 2.355 178.162 175.800 0.013 0.000 1.103 50 F CA 0.714 58.722 58.000 0.013 0.000 1.248 50 F CB -0.436 38.570 39.000 0.010 0.000 0.999 50 F HN -0.165 nan 8.300 nan 0.000 0.475 51 K N 0.209 120.735 120.400 0.211 0.000 2.001 51 K HA -0.234 4.086 4.320 -0.000 0.000 0.214 51 K C 2.263 178.916 176.600 0.088 0.000 1.050 51 K CA 1.559 57.917 56.287 0.117 0.000 0.934 51 K CB -0.836 31.716 32.500 0.085 0.000 0.718 51 K HN 0.242 nan 8.250 nan 0.000 0.443 52 A N 0.953 123.816 122.820 0.072 0.000 1.986 52 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 52 A C 2.126 179.743 177.584 0.056 0.000 1.171 52 A CA 2.160 54.227 52.037 0.050 0.000 0.640 52 A CB -0.437 18.582 19.000 0.031 0.000 0.811 52 A HN 0.412 nan 8.150 nan 0.000 0.451 53 A N -2.435 120.434 122.820 0.082 0.000 2.251 53 A HA 0.445 4.765 4.320 -0.000 0.000 0.209 53 A C 1.592 179.222 177.584 0.077 0.000 1.187 53 A CA 1.148 53.234 52.037 0.083 0.000 0.823 53 A CB -0.554 18.515 19.000 0.114 0.000 0.846 53 A HN 1.857 nan 8.150 nan 0.000 0.486 54 G N -2.343 106.501 108.800 0.072 0.000 2.159 54 G HA2 0.215 4.174 3.960 -0.000 0.000 0.170 54 G HA3 0.215 4.174 3.960 -0.000 0.000 0.170 54 G C 0.257 175.185 174.900 0.047 0.000 1.007 54 G CA 0.012 45.144 45.100 0.052 0.000 0.672 54 G HN 1.399 nan 8.290 nan 0.000 0.507 55 A N 0.003 122.861 122.820 0.063 0.000 2.316 55 A HA 0.759 5.079 4.320 -0.000 0.000 0.284 55 A C 0.359 177.955 177.584 0.019 0.000 1.115 55 A CA -0.131 51.922 52.037 0.026 0.000 0.812 55 A CB 0.694 19.696 19.000 0.003 0.000 1.064 55 A HN 0.320 nan 8.150 nan 0.000 0.489 56 Q N 1.557 121.353 119.800 -0.007 0.000 2.322 56 Q HA 0.318 4.658 4.340 -0.000 0.000 0.256 56 Q C -0.975 175.016 176.000 -0.016 0.000 0.960 56 Q CA -0.336 55.466 55.803 -0.002 0.000 0.934 56 Q CB 0.956 29.692 28.738 -0.003 0.000 1.200 56 Q HN 0.631 nan 8.270 nan 0.000 0.435 57 L N 3.606 124.832 121.223 0.004 0.000 2.349 57 L HA 0.410 4.750 4.340 -0.000 0.000 0.275 57 L C -0.300 176.573 176.870 0.005 0.000 1.115 57 L CA -0.152 54.691 54.840 0.005 0.000 0.820 57 L CB 1.387 43.467 42.059 0.034 0.000 1.135 57 L HN 0.378 nan 8.230 nan 0.000 0.445 58 V N 2.172 122.086 119.914 0.000 0.000 2.638 58 V HA 0.355 4.475 4.120 -0.000 0.000 0.306 58 V C 0.935 177.041 176.094 0.019 0.000 1.052 58 V CA -0.392 61.913 62.300 0.008 0.000 0.885 58 V CB 1.859 33.681 31.823 -0.001 0.000 0.999 58 V HN 0.955 nan 8.190 nan 0.000 0.424 59 G N 2.894 111.709 108.800 0.025 0.000 2.484 59 G HA2 0.084 4.044 3.960 -0.000 0.000 0.218 59 G HA3 0.084 4.044 3.960 -0.000 0.000 0.218 59 G C 0.565 175.487 174.900 0.037 0.000 1.130 59 G CA 1.136 46.255 45.100 0.030 0.000 0.784 59 G HN 0.755 nan 8.290 nan 0.000 0.543 60 T N -4.073 110.507 114.554 0.044 0.000 2.906 60 T HA 0.677 5.026 4.350 -0.000 0.000 0.295 60 T C 1.179 175.933 174.700 0.089 0.000 1.061 60 T CA 0.103 62.238 62.100 0.058 0.000 1.000 60 T CB 1.933 70.832 68.868 0.053 0.000 1.103 60 T HN 0.159 nan 8.240 nan 0.000 0.486 61 A N 1.544 124.436 122.820 0.121 0.000 1.873 61 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 61 A C 1.923 179.699 177.584 0.320 0.000 1.193 61 A CA 2.057 54.234 52.037 0.234 0.000 0.629 61 A CB -1.161 17.982 19.000 0.239 0.000 0.826 61 A HN 0.933 nan 8.150 nan 0.000 0.447 62 D N -0.835 119.675 120.400 0.184 0.000 2.149 62 D HA -0.232 4.408 4.640 -0.000 0.000 0.194 62 D C 1.984 178.389 176.300 0.175 0.000 1.001 62 D CA 1.767 55.859 54.000 0.153 0.000 0.849 62 D CB -0.462 40.376 40.800 0.064 0.000 0.939 62 D HN 0.722 nan 8.370 nan 0.000 0.449 63 Q N 0.258 120.133 119.800 0.126 0.000 2.167 63 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 63 Q C 2.154 178.205 176.000 0.085 0.000 0.970 63 Q CA 0.672 56.528 55.803 0.089 0.000 0.855 63 Q CB 0.286 29.059 28.738 0.059 0.000 0.911 63 Q HN 0.111 nan 8.270 nan 0.000 0.438 64 V N -0.822 119.148 119.914 0.093 0.000 2.346 64 V HA -0.211 3.908 4.120 -0.000 0.000 0.244 64 V C 1.536 177.635 176.094 0.008 0.000 1.037 64 V CA 1.579 63.882 62.300 0.004 0.000 1.029 64 V CB -0.606 31.171 31.823 -0.078 0.000 0.663 64 V HN 0.487 nan 8.190 nan 0.000 0.454 65 W N 0.662 121.962 121.300 0.000 0.000 2.355 65 W HA 0.102 4.761 4.660 -0.000 0.000 0.309 65 W C 1.563 178.088 176.519 0.009 0.000 1.206 65 W CA 1.045 58.394 57.345 0.006 0.000 1.284 65 W CB -0.511 28.954 29.460 0.009 0.000 1.145 65 W HN 0.142 nan 8.180 nan 0.000 0.502 66 A N 0.697 123.669 122.820 0.253 0.000 2.401 66 A HA 0.378 4.698 4.320 -0.000 0.000 0.259 66 A C 0.225 177.865 177.584 0.093 0.000 1.103 66 A CA 0.678 52.801 52.037 0.142 0.000 0.789 66 A CB 0.192 19.258 19.000 0.110 0.000 1.035 66 A HN 0.410 nan 8.150 nan 0.000 0.491 67 D N -0.972 119.467 120.400 0.066 0.000 1.959 67 D HA -0.135 4.505 4.640 -0.000 0.000 0.238 67 D C 0.400 176.712 176.300 0.021 0.000 1.038 67 D CA 1.806 55.829 54.000 0.039 0.000 1.454 67 D CB -1.459 39.359 40.800 0.030 0.000 1.425 67 D HN 1.161 nan 8.370 nan 0.000 0.702 68 A N 0.717 123.541 122.820 0.006 0.000 2.328 68 A HA 0.451 4.771 4.320 -0.000 0.000 0.284 68 A C 0.715 178.293 177.584 -0.010 0.000 1.160 68 A CA 0.078 52.099 52.037 -0.026 0.000 0.818 68 A CB 0.572 19.518 19.000 -0.090 0.000 1.087 68 A HN 0.156 nan 8.150 nan 0.000 0.504 69 D N 1.087 121.483 120.400 -0.006 0.000 2.162 69 D HA 0.009 4.649 4.640 -0.000 0.000 0.205 69 D C 0.208 176.500 176.300 -0.013 0.000 0.964 69 D CA 1.027 55.032 54.000 0.008 0.000 0.847 69 D CB 0.069 40.882 40.800 0.021 0.000 0.988 69 D HN 0.398 nan 8.370 nan 0.000 0.480 70 L N 1.073 122.272 121.223 -0.039 0.000 2.305 70 L HA 0.434 4.774 4.340 -0.000 0.000 0.284 70 L C -1.335 175.485 176.870 -0.084 0.000 1.013 70 L CA -0.697 54.111 54.840 -0.053 0.000 0.819 70 L CB 1.678 43.701 42.059 -0.060 0.000 1.227 70 L HN -0.201 nan 8.230 nan 0.000 0.417 71 L N 5.913 127.074 121.223 -0.103 0.000 2.298 71 L HA 0.572 4.912 4.340 -0.000 0.000 0.284 71 L C -1.273 175.513 176.870 -0.139 0.000 1.013 71 L CA -0.177 54.544 54.840 -0.198 0.000 0.824 71 L CB 1.142 42.997 42.059 -0.339 0.000 1.221 71 L HN 0.594 nan 8.230 nan 0.000 0.418 72 L N 5.783 126.928 121.223 -0.130 0.000 2.282 72 L HA 0.570 4.910 4.340 -0.000 0.000 0.288 72 L C -0.175 176.631 176.870 -0.106 0.000 1.033 72 L CA -0.515 54.296 54.840 -0.048 0.000 0.807 72 L CB 1.233 43.300 42.059 0.013 0.000 1.209 72 L HN 0.610 nan 8.230 nan 0.000 0.423 73 K N 1.555 121.893 120.400 -0.104 0.000 2.409 73 K HA 0.518 4.838 4.320 -0.000 0.000 0.252 73 K C 0.104 176.689 176.600 -0.026 0.000 1.036 73 K CA -0.840 55.400 56.287 -0.078 0.000 0.871 73 K CB 2.716 35.163 32.500 -0.088 0.000 1.374 73 K HN 0.187 nan 8.250 nan 0.000 0.459 74 V N 0.389 120.342 119.914 0.065 0.000 2.490 74 V HA 0.047 4.167 4.120 -0.000 0.000 0.238 74 V C 0.522 176.765 176.094 0.248 0.000 1.056 74 V CA 0.921 63.344 62.300 0.205 0.000 1.075 74 V CB -0.013 31.942 31.823 0.220 0.000 0.746 74 V HN 0.539 nan 8.190 nan 0.000 0.479 75 K N 1.511 122.012 120.400 0.167 0.000 2.109 75 K HA 0.291 4.611 4.320 -0.000 0.000 0.243 75 K C 0.069 176.738 176.600 0.115 0.000 1.006 75 K CA -0.516 55.872 56.287 0.169 0.000 0.917 75 K CB 0.752 33.327 32.500 0.126 0.000 1.081 75 K HN 0.377 nan 8.250 nan 0.000 0.468 76 E N 1.557 121.837 120.200 0.134 0.000 2.404 76 E HA 0.120 4.470 4.350 -0.000 0.000 0.261 76 E C -2.417 174.272 176.600 0.149 0.000 1.074 76 E CA -1.713 54.760 56.400 0.122 0.000 0.917 76 E CB -0.463 29.318 29.700 0.136 0.000 0.965 76 E HN 0.128 nan 8.360 nan 0.000 0.433 77 P HA 0.101 nan 4.420 nan 0.000 0.264 77 P C -0.219 177.184 177.300 0.172 0.000 1.193 77 P CA 0.257 63.503 63.100 0.244 0.000 0.763 77 P CB 0.343 32.239 31.700 0.325 0.000 0.810 78 I N 2.216 122.792 120.570 0.010 0.000 2.797 78 I HA 0.223 4.393 4.170 -0.000 0.000 0.310 78 I C 1.569 177.357 176.117 -0.548 0.000 0.990 78 I CA -0.530 60.677 61.300 -0.154 0.000 1.228 78 I CB 1.737 39.681 38.000 -0.094 0.000 1.406 78 I HN 0.395 nan 8.210 nan 0.000 0.534 79 A N 4.549 126.951 122.820 -0.696 0.000 1.884 79 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 79 A C 2.111 179.288 177.584 -0.679 0.000 1.197 79 A CA 2.326 53.740 52.037 -1.038 0.000 0.637 79 A CB -1.207 17.492 19.000 -0.501 0.000 0.827 79 A HN 0.919 nan 8.150 nan 0.000 0.450 80 A N -1.077 121.523 122.820 -0.368 0.000 2.234 80 A HA -0.116 4.203 4.320 -0.000 0.000 0.216 80 A C 1.682 179.113 177.584 -0.255 0.000 1.167 80 A CA 1.682 53.574 52.037 -0.241 0.000 0.698 80 A CB -0.448 18.454 19.000 -0.162 0.000 0.779 80 A HN 0.723 nan 8.150 nan 0.000 0.475 81 E N -2.288 117.724 120.200 -0.312 0.000 2.490 81 E HA 0.052 4.401 4.350 -0.000 0.000 0.209 81 E C 0.898 177.327 176.600 -0.285 0.000 0.971 81 E CA -0.238 55.939 56.400 -0.373 0.000 0.988 81 E CB 0.035 29.553 29.700 -0.303 0.000 1.029 81 E HN 0.613 nan 8.360 nan 0.000 0.496 82 Y N 1.090 121.253 120.300 -0.227 0.000 2.151 82 Y HA -0.168 4.382 4.550 -0.000 0.000 0.284 82 Y C 2.557 178.343 175.900 -0.191 0.000 1.166 82 Y CA 1.430 59.427 58.100 -0.172 0.000 1.163 82 Y CB -1.292 37.107 38.460 -0.102 0.000 0.974 82 Y HN 0.121 nan 8.280 nan 0.000 0.511 83 G N -0.442 108.343 108.800 -0.025 0.000 2.485 83 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.221 83 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.221 83 G C 1.818 176.623 174.900 -0.158 0.000 1.115 83 G CA 0.899 45.947 45.100 -0.087 0.000 0.751 83 G HN 0.357 nan 8.290 nan 0.000 0.567 84 R N -1.136 119.163 120.500 -0.335 0.000 2.280 84 R HA 0.249 4.588 4.340 -0.000 0.000 0.195 84 R C 0.085 176.295 176.300 -0.150 0.000 0.935 84 R CA -0.533 55.325 56.100 -0.404 0.000 1.033 84 R CB -0.025 29.648 30.300 -1.045 0.000 0.964 84 R HN 0.210 nan 8.270 nan 0.000 0.489 85 L N 1.557 122.716 121.223 -0.107 0.000 2.490 85 L HA 0.026 4.366 4.340 -0.000 0.000 0.274 85 L C 0.611 177.538 176.870 0.096 0.000 1.201 85 L CA 1.106 56.000 54.840 0.091 0.000 0.869 85 L CB 0.277 42.365 42.059 0.049 0.000 1.123 85 L HN 0.019 nan 8.230 nan 0.000 0.484 86 R N 0.875 121.458 120.500 0.138 0.000 2.930 86 R HA 0.279 4.619 4.340 -0.000 0.000 0.257 86 R C 0.709 177.077 176.300 0.114 0.000 1.107 86 R CA -0.892 55.282 56.100 0.123 0.000 0.999 86 R CB 1.212 31.595 30.300 0.138 0.000 1.209 86 R HN 0.669 nan 8.270 nan 0.000 0.486 87 H N 0.316 119.401 119.070 0.024 0.000 2.329 87 H HA 0.053 4.609 4.556 -0.000 0.000 0.306 87 H C 0.764 176.104 175.328 0.020 0.000 1.062 87 H CA 1.431 57.482 56.048 0.004 0.000 1.364 87 H CB 0.351 30.113 29.762 -0.001 0.000 1.409 87 H HN 0.711 nan 8.280 nan 0.000 0.519 88 G N 1.039 109.830 108.800 -0.014 0.000 3.709 88 G HA2 0.132 4.092 3.960 -0.000 0.000 0.272 88 G HA3 0.132 4.092 3.960 -0.000 0.000 0.272 88 G C -0.294 174.608 174.900 0.004 0.000 1.259 88 G CA -0.277 44.798 45.100 -0.041 0.000 1.512 88 G HN 0.420 nan 8.290 nan 0.000 0.625 89 Q N 0.545 120.328 119.800 -0.029 0.000 2.304 89 Q HA 0.484 4.824 4.340 -0.000 0.000 0.270 89 Q C -1.002 174.965 176.000 -0.055 0.000 1.035 89 Q CA -0.834 54.965 55.803 -0.007 0.000 0.781 89 Q CB 1.759 30.518 28.738 0.036 0.000 1.261 89 Q HN 0.210 nan 8.270 nan 0.000 0.444 90 I N 4.529 125.068 120.570 -0.052 0.000 2.352 90 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 90 I C -0.489 175.590 176.117 -0.062 0.000 1.036 90 I CA -0.529 60.716 61.300 -0.091 0.000 1.336 90 I CB 0.993 38.954 38.000 -0.065 0.000 1.407 90 I HN 0.507 nan 8.210 nan 0.000 0.497 91 L N 7.569 128.757 121.223 -0.057 0.000 2.333 91 L HA 0.607 4.947 4.340 -0.000 0.000 0.280 91 L C -1.588 175.309 176.870 0.045 0.000 1.004 91 L CA -0.189 54.637 54.840 -0.024 0.000 0.820 91 L CB 1.275 43.329 42.059 -0.008 0.000 1.247 91 L HN 0.383 nan 8.230 nan 0.000 0.416 92 F N 4.735 124.572 119.950 -0.189 0.000 2.499 92 F HA 0.796 5.322 4.527 -0.001 0.000 0.333 92 F C -0.215 175.247 175.800 -0.564 0.000 1.138 92 F CA -0.216 57.636 58.000 -0.247 0.000 0.945 92 F CB 1.538 40.508 39.000 -0.050 0.000 1.181 92 F HN 0.732 nan 8.300 nan 0.000 0.435 93 T N 4.426 118.285 114.554 -1.158 0.000 2.652 93 T HA 0.376 4.725 4.350 -0.000 0.000 0.303 93 T C -1.585 172.310 174.700 -1.342 0.000 1.738 93 T CA -0.579 60.607 62.100 -1.524 0.000 0.969 93 T CB 0.140 68.695 68.868 -0.523 0.000 1.778 93 T HN 0.157 nan 8.240 nan 0.000 0.494 94 F N 2.479 122.012 119.950 -0.695 0.000 2.472 94 F HA 0.390 4.917 4.527 -0.000 0.000 0.364 94 F C 1.305 176.916 175.800 -0.315 0.000 1.090 94 F CA -0.142 57.636 58.000 -0.371 0.000 1.188 94 F CB 0.683 39.639 39.000 -0.072 0.000 1.105 94 F HN 0.373 nan 8.300 nan 0.000 0.536 95 L N 1.586 122.686 121.223 -0.205 0.000 2.435 95 L HA 0.140 4.480 4.340 -0.000 0.000 0.195 95 L C 0.101 176.960 176.870 -0.019 0.000 1.072 95 L CA -0.164 54.618 54.840 -0.096 0.000 0.833 95 L CB -0.362 41.647 42.059 -0.084 0.000 1.081 95 L HN 0.607 nan 8.230 nan 0.000 0.485 96 H N -0.239 118.876 119.070 0.075 0.000 2.672 96 H HA -0.151 4.404 4.556 -0.000 0.000 0.325 96 H C 1.057 176.407 175.328 0.037 0.000 1.158 96 H CA -0.025 56.055 56.048 0.052 0.000 1.134 96 H CB -1.617 28.169 29.762 0.039 0.000 1.553 96 H HN 0.216 nan 8.280 nan 0.000 0.419 97 L N -0.500 120.775 121.223 0.087 0.000 2.093 97 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 97 L C 2.727 179.631 176.870 0.057 0.000 1.085 97 L CA 1.178 56.051 54.840 0.055 0.000 0.755 97 L CB -0.505 41.566 42.059 0.020 0.000 0.904 97 L HN 0.703 nan 8.230 nan 0.000 0.435 98 A N 0.388 123.246 122.820 0.064 0.000 1.997 98 A HA -0.251 4.069 4.320 -0.000 0.000 0.221 98 A C 2.404 180.017 177.584 0.049 0.000 1.172 98 A CA 1.934 54.003 52.037 0.052 0.000 0.645 98 A CB -0.567 18.466 19.000 0.055 0.000 0.813 98 A HN 0.439 nan 8.150 nan 0.000 0.454 99 A N -1.757 121.103 122.820 0.066 0.000 2.167 99 A HA 0.343 4.663 4.320 -0.000 0.000 0.214 99 A C 1.189 178.799 177.584 0.043 0.000 1.151 99 A CA 1.190 53.255 52.037 0.045 0.000 0.735 99 A CB -0.209 18.815 19.000 0.040 0.000 0.802 99 A HN 0.790 nan 8.150 nan 0.000 0.467 100 S N -1.159 114.572 115.700 0.051 0.000 2.737 100 S HA 0.352 4.822 4.470 -0.000 0.000 0.269 100 S C 0.485 175.107 174.600 0.036 0.000 1.150 100 S CA -0.567 57.664 58.200 0.051 0.000 1.077 100 S CB 0.761 64.008 63.200 0.078 0.000 1.075 100 S HN 0.463 nan 8.310 nan 0.000 0.476 101 R N 3.555 124.069 120.500 0.024 0.000 2.115 101 R HA 0.016 4.355 4.340 -0.000 0.000 0.230 101 R C 1.941 178.238 176.300 -0.005 0.000 1.111 101 R CA 1.676 57.780 56.100 0.006 0.000 0.976 101 R CB -0.446 29.857 30.300 0.004 0.000 0.870 101 R HN 0.700 nan 8.270 nan 0.000 0.445 102 A N 0.742 123.578 122.820 0.026 0.000 1.858 102 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 102 A C 2.502 180.049 177.584 -0.061 0.000 1.190 102 A CA 1.567 53.625 52.037 0.035 0.000 0.617 102 A CB -1.380 17.706 19.000 0.143 0.000 0.827 102 A HN 0.628 nan 8.150 nan 0.000 0.443 103 C N -0.844 118.473 119.300 0.029 0.000 2.413 103 C HA -0.118 4.342 4.460 -0.000 0.000 0.276 103 C C 2.968 177.873 174.990 -0.142 0.000 1.236 103 C CA 2.117 61.106 59.018 -0.047 0.000 1.735 103 C CB -1.581 26.230 27.740 0.117 0.000 2.031 103 C HN 0.623 nan 8.230 nan 0.000 0.474 104 T N 0.465 114.978 114.554 -0.069 0.000 2.759 104 T HA -0.149 4.200 4.350 -0.000 0.000 0.269 104 T C 1.354 175.988 174.700 -0.109 0.000 1.042 104 T CA 1.948 64.005 62.100 -0.071 0.000 1.140 104 T CB -0.438 68.408 68.868 -0.035 0.000 0.864 104 T HN 0.595 nan 8.240 nan 0.000 0.455 105 D N 1.292 121.618 120.400 -0.124 0.000 2.097 105 D HA -0.019 4.621 4.640 -0.000 0.000 0.195 105 D C 2.448 178.633 176.300 -0.193 0.000 0.989 105 D CA 1.294 55.217 54.000 -0.129 0.000 0.827 105 D CB -0.514 40.227 40.800 -0.099 0.000 0.966 105 D HN 0.385 nan 8.370 nan 0.000 0.456 106 A N 0.960 123.569 122.820 -0.351 0.000 1.948 106 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 106 A C 2.420 179.843 177.584 -0.269 0.000 1.177 106 A CA 1.051 52.812 52.037 -0.459 0.000 0.636 106 A CB -0.785 17.536 19.000 -1.131 0.000 0.815 106 A HN 0.215 nan 8.150 nan 0.000 0.449 107 L N -0.762 120.333 121.223 -0.213 0.000 2.005 107 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 107 L C 2.548 179.362 176.870 -0.093 0.000 1.072 107 L CA 1.644 56.414 54.840 -0.118 0.000 0.744 107 L CB -0.629 41.377 42.059 -0.087 0.000 0.895 107 L HN 0.561 nan 8.230 nan 0.000 0.433 108 L N -2.530 118.638 121.223 -0.091 0.000 2.141 108 L HA -0.087 4.252 4.340 -0.000 0.000 0.209 108 L C 1.882 178.713 176.870 -0.065 0.000 1.094 108 L CA 1.399 56.195 54.840 -0.073 0.000 0.763 108 L CB -1.382 40.640 42.059 -0.061 0.000 0.908 108 L HN 0.051 nan 8.230 nan 0.000 0.437 109 D N 0.898 121.252 120.400 -0.076 0.000 2.106 109 D HA -0.186 4.454 4.640 -0.000 0.000 0.191 109 D C 2.397 178.671 176.300 -0.042 0.000 0.997 109 D CA 2.039 56.002 54.000 -0.063 0.000 0.834 109 D CB -0.195 40.558 40.800 -0.079 0.000 0.956 109 D HN 0.602 nan 8.370 nan 0.000 0.448 110 S N -1.096 114.577 115.700 -0.044 0.000 2.555 110 S HA 0.127 4.597 4.470 -0.000 0.000 0.230 110 S C 1.770 176.393 174.600 0.038 0.000 0.978 110 S CA 0.869 59.065 58.200 -0.006 0.000 0.934 110 S CB -0.039 63.154 63.200 -0.011 0.000 0.766 110 S HN 0.383 nan 8.310 nan 0.000 0.533 111 G N 0.948 109.752 108.800 0.008 0.000 2.168 111 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.257 111 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.257 111 G C 0.151 175.003 174.900 -0.080 0.000 0.997 111 G CA 0.550 45.655 45.100 0.009 0.000 0.708 111 G HN 0.851 nan 8.290 nan 0.000 0.520 112 T N -0.016 114.500 114.554 -0.064 0.000 2.918 112 T HA 0.494 4.844 4.350 -0.000 0.000 0.302 112 T C 0.864 175.480 174.700 -0.140 0.000 1.045 112 T CA 1.035 63.083 62.100 -0.087 0.000 1.114 112 T CB 0.906 69.762 68.868 -0.020 0.000 0.965 112 T HN 0.949 nan 8.240 nan 0.000 0.540 113 T N 2.674 117.114 114.554 -0.191 0.000 2.733 113 T HA 0.550 4.900 4.350 -0.000 0.000 0.294 113 T C -0.277 174.265 174.700 -0.263 0.000 0.956 113 T CA -0.645 61.273 62.100 -0.303 0.000 0.987 113 T CB -0.029 68.488 68.868 -0.584 0.000 0.920 113 T HN 0.723 nan 8.240 nan 0.000 0.470 114 S N 5.386 120.962 115.700 -0.207 0.000 2.513 114 S HA 0.783 5.253 4.470 -0.000 0.000 0.299 114 S C -0.695 173.847 174.600 -0.096 0.000 1.087 114 S CA -0.954 57.175 58.200 -0.119 0.000 1.012 114 S CB 1.080 64.237 63.200 -0.073 0.000 1.044 114 S HN 0.744 nan 8.310 nan 0.000 0.485 115 I N 1.818 122.379 120.570 -0.015 0.000 2.466 115 I HA 0.597 4.766 4.170 -0.000 0.000 0.289 115 I C -0.060 176.165 176.117 0.181 0.000 1.026 115 I CA -1.157 60.187 61.300 0.073 0.000 1.078 115 I CB 1.921 39.907 38.000 -0.023 0.000 1.249 115 I HN 0.869 nan 8.210 nan 0.000 0.429 116 A N 4.751 127.614 122.820 0.072 0.000 2.289 116 A HA 0.449 4.769 4.320 -0.000 0.000 0.298 116 A C 0.256 177.819 177.584 -0.037 0.000 1.208 116 A CA -0.317 51.680 52.037 -0.065 0.000 0.845 116 A CB 0.282 19.243 19.000 -0.066 0.000 1.125 116 A HN 0.675 nan 8.150 nan 0.000 0.517 117 Y N 1.440 121.500 120.300 -0.399 0.000 2.151 117 Y HA -0.219 4.331 4.550 -0.000 0.000 0.284 117 Y C 2.503 178.253 175.900 -0.251 0.000 1.166 117 Y CA 2.006 59.753 58.100 -0.588 0.000 1.163 117 Y CB -0.247 37.465 38.460 -1.247 0.000 0.974 117 Y HN 0.846 nan 8.280 nan 0.000 0.511 118 E N -0.107 120.145 120.200 0.087 0.000 2.482 118 E HA -0.075 4.275 4.350 -0.000 0.000 0.196 118 E C 1.025 177.681 176.600 0.094 0.000 1.047 118 E CA 1.463 57.976 56.400 0.189 0.000 0.869 118 E CB -0.676 29.161 29.700 0.227 0.000 0.836 118 E HN 0.541 nan 8.360 nan 0.000 0.520 119 T N -1.746 112.836 114.554 0.045 0.000 3.044 119 T HA 0.250 4.600 4.350 -0.000 0.000 0.260 119 T C 0.693 175.404 174.700 0.018 0.000 1.019 119 T CA -0.378 61.743 62.100 0.035 0.000 0.921 119 T CB 0.085 68.971 68.868 0.029 0.000 1.053 119 T HN -0.071 nan 8.240 nan 0.000 0.533 120 V N 2.558 122.469 119.914 -0.005 0.000 2.475 120 V HA 0.179 4.299 4.120 -0.000 0.000 0.292 120 V C 0.083 176.156 176.094 -0.034 0.000 1.003 120 V CA 0.359 62.622 62.300 -0.062 0.000 1.120 120 V CB 0.133 31.829 31.823 -0.212 0.000 0.937 120 V HN 0.570 nan 8.190 nan 0.000 0.476 121 Q N 3.563 123.361 119.800 -0.004 0.000 2.304 121 Q HA 0.445 4.784 4.340 -0.000 0.000 0.270 121 Q C -0.136 175.890 176.000 0.044 0.000 1.035 121 Q CA -0.623 55.195 55.803 0.025 0.000 0.781 121 Q CB 2.072 30.828 28.738 0.030 0.000 1.261 121 Q HN 0.883 nan 8.270 nan 0.000 0.444 122 T N -0.214 114.375 114.554 0.058 0.000 2.849 122 T HA 0.444 4.794 4.350 -0.000 0.000 0.284 122 T C 1.320 176.050 174.700 0.050 0.000 1.004 122 T CA 0.014 62.155 62.100 0.069 0.000 1.021 122 T CB 1.340 70.258 68.868 0.084 0.000 1.013 122 T HN 0.667 nan 8.240 nan 0.000 0.527 123 A N 1.563 124.410 122.820 0.045 0.000 1.958 123 A HA -0.174 4.145 4.320 -0.000 0.000 0.221 123 A C 1.929 179.530 177.584 0.030 0.000 1.178 123 A CA 1.956 54.013 52.037 0.034 0.000 0.642 123 A CB -1.074 17.944 19.000 0.029 0.000 0.816 123 A HN 1.004 nan 8.150 nan 0.000 0.453 124 D N -1.533 118.885 120.400 0.031 0.000 2.352 124 D HA 0.201 4.840 4.640 -0.000 0.000 0.232 124 D C 1.175 177.492 176.300 0.029 0.000 1.055 124 D CA 1.035 55.051 54.000 0.027 0.000 0.891 124 D CB -0.829 39.986 40.800 0.025 0.000 0.897 124 D HN 0.888 nan 8.370 nan 0.000 0.529 125 G N -0.140 108.679 108.800 0.032 0.000 2.184 125 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.264 125 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.264 125 G C 0.577 175.498 174.900 0.036 0.000 0.975 125 G CA 0.355 45.474 45.100 0.033 0.000 0.642 125 G HN 0.870 nan 8.290 nan 0.000 0.536 126 A N -0.094 122.749 122.820 0.038 0.000 2.445 126 A HA 0.623 4.943 4.320 -0.000 0.000 0.242 126 A C 0.647 178.258 177.584 0.045 0.000 1.075 126 A CA 0.343 52.405 52.037 0.041 0.000 0.777 126 A CB 0.258 19.283 19.000 0.042 0.000 1.013 126 A HN 0.940 nan 8.150 nan 0.000 0.493 127 L N 4.111 125.363 121.223 0.048 0.000 2.426 127 L HA 0.266 4.606 4.340 -0.000 0.000 0.255 127 L C -1.458 175.442 176.870 0.051 0.000 1.080 127 L CA -1.475 53.394 54.840 0.049 0.000 0.960 127 L CB 1.238 43.335 42.059 0.063 0.000 1.326 127 L HN 0.599 nan 8.230 nan 0.000 0.441 128 P HA -0.138 nan 4.420 nan 0.000 0.223 128 P C 1.293 178.616 177.300 0.038 0.000 1.144 128 P CA 1.119 64.255 63.100 0.061 0.000 0.783 128 P CB 0.457 32.223 31.700 0.110 0.000 0.771 129 L N -1.996 119.224 121.223 -0.005 0.000 2.477 129 L HA 0.102 4.442 4.340 -0.000 0.000 0.220 129 L C 2.480 179.402 176.870 0.087 0.000 1.106 129 L CA 0.273 55.076 54.840 -0.062 0.000 0.851 129 L CB -0.433 41.464 42.059 -0.269 0.000 0.994 129 L HN -0.072 nan 8.230 nan 0.000 0.462 130 L N -0.188 121.121 121.223 0.144 0.000 2.162 130 L HA -0.005 4.335 4.340 -0.000 0.000 0.205 130 L C 2.853 179.797 176.870 0.124 0.000 1.086 130 L CA 0.833 55.788 54.840 0.191 0.000 0.778 130 L CB -0.402 41.756 42.059 0.165 0.000 0.928 130 L HN 0.192 nan 8.230 nan 0.000 0.446 131 A N 1.306 124.181 122.820 0.091 0.000 1.896 131 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 131 A C -0.166 177.466 177.584 0.080 0.000 1.206 131 A CA 2.437 54.519 52.037 0.076 0.000 0.647 131 A CB -2.134 16.904 19.000 0.062 0.000 0.828 131 A HN 0.314 nan 8.150 nan 0.000 0.455 132 P HA -0.140 nan 4.420 nan 0.000 0.220 132 P C 1.385 178.740 177.300 0.092 0.000 1.148 132 P CA 1.154 64.303 63.100 0.082 0.000 0.803 132 P CB -0.226 31.518 31.700 0.074 0.000 0.782 133 M N -0.673 118.990 119.600 0.105 0.000 2.254 133 M HA -0.009 4.471 4.480 -0.000 0.000 0.265 133 M C 2.201 178.542 176.300 0.067 0.000 1.066 133 M CA 1.179 56.534 55.300 0.092 0.000 1.123 133 M CB -1.879 30.775 32.600 0.090 0.000 1.388 133 M HN -0.092 nan 8.290 nan 0.000 0.425 134 S N 0.581 116.322 115.700 0.068 0.000 2.382 134 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 134 S C 1.809 176.450 174.600 0.069 0.000 1.027 134 S CA 1.124 59.360 58.200 0.060 0.000 0.991 134 S CB -0.065 63.172 63.200 0.062 0.000 0.823 134 S HN 0.503 nan 8.310 nan 0.000 0.469 135 E N 0.353 120.602 120.200 0.081 0.000 2.051 135 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 135 E C 2.129 178.771 176.600 0.070 0.000 0.991 135 E CA 1.319 57.773 56.400 0.090 0.000 0.799 135 E CB -0.248 29.510 29.700 0.096 0.000 0.748 135 E HN 0.260 nan 8.360 nan 0.000 0.449 136 V N 1.605 121.559 119.914 0.067 0.000 2.255 136 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 136 V C 2.399 178.522 176.094 0.048 0.000 1.051 136 V CA 1.994 64.329 62.300 0.059 0.000 1.018 136 V CB -0.849 31.017 31.823 0.072 0.000 0.641 136 V HN 0.348 nan 8.190 nan 0.000 0.445 137 A N 0.371 123.220 122.820 0.048 0.000 1.917 137 A HA -0.170 4.149 4.320 -0.000 0.000 0.219 137 A C 2.405 180.001 177.584 0.020 0.000 1.182 137 A CA 2.254 54.313 52.037 0.037 0.000 0.633 137 A CB -1.300 17.718 19.000 0.029 0.000 0.819 137 A HN 0.564 nan 8.150 nan 0.000 0.448 138 G N -0.865 107.948 108.800 0.023 0.000 2.402 138 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.216 138 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.216 138 G C 1.771 176.663 174.900 -0.013 0.000 1.162 138 G CA 0.797 45.901 45.100 0.007 0.000 0.777 138 G HN 0.568 nan 8.290 nan 0.000 0.539 139 R N -0.326 120.173 120.500 -0.002 0.000 2.090 139 R HA 0.182 4.521 4.340 -0.000 0.000 0.228 139 R C 2.575 178.861 176.300 -0.023 0.000 1.110 139 R CA 0.424 56.514 56.100 -0.017 0.000 0.973 139 R CB -0.459 29.839 30.300 -0.002 0.000 0.869 139 R HN 0.291 nan 8.270 nan 0.000 0.440 140 L N 0.476 121.693 121.223 -0.009 0.000 2.017 140 L HA -0.195 4.144 4.340 -0.000 0.000 0.208 140 L C 2.658 179.495 176.870 -0.054 0.000 1.073 140 L CA 1.329 56.159 54.840 -0.016 0.000 0.745 140 L CB -0.620 41.450 42.059 0.019 0.000 0.894 140 L HN 0.253 nan 8.230 nan 0.000 0.432 141 A N -0.050 122.737 122.820 -0.055 0.000 1.927 141 A HA -0.300 4.020 4.320 -0.000 0.000 0.220 141 A C 2.462 179.983 177.584 -0.105 0.000 1.185 141 A CA 2.123 54.104 52.037 -0.095 0.000 0.639 141 A CB -0.789 18.173 19.000 -0.063 0.000 0.820 141 A HN 0.493 nan 8.150 nan 0.000 0.451 142 A N -0.891 121.883 122.820 -0.077 0.000 1.933 142 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 142 A C 2.127 179.671 177.584 -0.068 0.000 1.175 142 A CA 1.669 53.661 52.037 -0.074 0.000 0.628 142 A CB -0.532 18.423 19.000 -0.074 0.000 0.814 142 A HN 0.703 nan 8.150 nan 0.000 0.444 143 Q N -0.297 119.464 119.800 -0.064 0.000 2.083 143 Q HA -0.098 4.242 4.340 -0.000 0.000 0.198 143 Q C 2.262 178.229 176.000 -0.056 0.000 0.969 143 Q CA 1.822 57.595 55.803 -0.050 0.000 0.838 143 Q CB -0.608 28.101 28.738 -0.049 0.000 0.900 143 Q HN 0.735 nan 8.270 nan 0.000 0.436 144 V N -1.221 118.622 119.914 -0.118 0.000 2.358 144 V HA -0.075 4.045 4.120 -0.000 0.000 0.246 144 V C 2.061 178.109 176.094 -0.077 0.000 1.047 144 V CA 2.100 64.304 62.300 -0.160 0.000 1.035 144 V CB -1.538 30.001 31.823 -0.473 0.000 0.658 144 V HN 0.326 nan 8.190 nan 0.000 0.452 145 G N 0.316 109.040 108.800 -0.126 0.000 2.491 145 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.218 145 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.218 145 G C 1.797 176.697 174.900 0.001 0.000 1.180 145 G CA 1.796 46.866 45.100 -0.050 0.000 0.774 145 G HN 1.008 nan 8.290 nan 0.000 0.562 146 A N -0.338 122.474 122.820 -0.013 0.000 1.940 146 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 146 A C 2.247 179.829 177.584 -0.004 0.000 1.176 146 A CA 1.821 53.851 52.037 -0.010 0.000 0.631 146 A CB -0.649 18.343 19.000 -0.012 0.000 0.814 146 A HN 0.510 nan 8.150 nan 0.000 0.446 147 Y N -0.265 119.953 120.300 -0.136 0.000 2.163 147 Y HA -0.183 4.366 4.550 -0.000 0.000 0.288 147 Y C 2.345 178.101 175.900 -0.239 0.000 1.136 147 Y CA 2.108 60.080 58.100 -0.214 0.000 1.147 147 Y CB -0.139 38.133 38.460 -0.313 0.000 0.987 147 Y HN 0.469 nan 8.280 nan 0.000 0.509 148 H N -0.827 118.322 119.070 0.131 0.000 2.547 148 H HA 0.006 4.561 4.556 -0.000 0.000 0.266 148 H C 1.690 177.022 175.328 0.006 0.000 0.988 148 H CA 0.455 56.559 56.048 0.093 0.000 1.147 148 H CB 0.266 30.135 29.762 0.178 0.000 1.365 148 H HN 0.310 nan 8.280 nan 0.000 0.589 149 L N 0.489 121.731 121.223 0.033 0.000 2.478 149 L HA 0.056 4.396 4.340 -0.000 0.000 0.223 149 L C 0.832 177.675 176.870 -0.046 0.000 1.140 149 L CA 0.647 55.485 54.840 -0.003 0.000 0.842 149 L CB -0.414 41.632 42.059 -0.021 0.000 0.953 149 L HN 0.099 nan 8.230 nan 0.000 0.452 150 M N -0.972 118.560 119.600 -0.112 0.000 2.238 150 M HA 0.038 4.518 4.480 -0.000 0.000 0.347 150 M C 1.534 177.789 176.300 -0.075 0.000 1.173 150 M CA -0.121 55.098 55.300 -0.135 0.000 1.147 150 M CB 0.643 33.088 32.600 -0.259 0.000 1.547 150 M HN -0.137 nan 8.290 nan 0.000 0.455 151 R N 1.432 121.898 120.500 -0.057 0.000 2.105 151 R HA -0.095 4.245 4.340 -0.000 0.000 0.239 151 R C 1.739 178.028 176.300 -0.018 0.000 1.135 151 R CA 2.113 58.197 56.100 -0.027 0.000 0.967 151 R CB -0.937 29.348 30.300 -0.025 0.000 0.861 151 R HN 0.827 nan 8.270 nan 0.000 0.442 152 T N 0.700 115.229 114.554 -0.040 0.000 2.848 152 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 152 T C 0.787 175.486 174.700 -0.001 0.000 1.081 152 T CA 1.468 63.548 62.100 -0.033 0.000 1.125 152 T CB -0.132 68.692 68.868 -0.074 0.000 0.848 152 T HN 0.317 nan 8.240 nan 0.000 0.503 153 Q N -0.977 118.828 119.800 0.008 0.000 2.194 153 Q HA 0.353 4.693 4.340 -0.000 0.000 0.214 153 Q C 1.539 177.610 176.000 0.118 0.000 0.838 153 Q CA 0.534 56.401 55.803 0.107 0.000 0.972 153 Q CB 0.981 29.832 28.738 0.188 0.000 1.131 153 Q HN 0.565 nan 8.270 nan 0.000 0.498 154 G N 0.212 109.051 108.800 0.064 0.000 2.195 154 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.246 154 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.246 154 G C 0.540 175.467 174.900 0.046 0.000 0.984 154 G CA -0.133 45.000 45.100 0.055 0.000 0.633 154 G HN 0.567 nan 8.290 nan 0.000 0.525 155 G N -0.839 107.989 108.800 0.046 0.000 2.580 155 G HA2 0.483 4.443 3.960 -0.000 0.000 0.278 155 G HA3 0.483 4.443 3.960 -0.000 0.000 0.278 155 G C 0.834 175.739 174.900 0.009 0.000 1.212 155 G CA 0.446 45.565 45.100 0.032 0.000 0.939 155 G HN 0.538 nan 8.290 nan 0.000 0.513 156 R N -0.512 119.990 120.500 0.002 0.000 2.200 156 R HA 0.013 4.353 4.340 -0.000 0.000 0.234 156 R C 1.557 177.849 176.300 -0.014 0.000 1.127 156 R CA 1.375 57.472 56.100 -0.006 0.000 0.989 156 R CB -0.431 29.864 30.300 -0.008 0.000 0.869 156 R HN 1.299 nan 8.270 nan 0.000 0.459 157 G N 0.257 109.044 108.800 -0.021 0.000 2.248 157 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.252 157 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.252 157 G C -0.404 174.476 174.900 -0.033 0.000 1.085 157 G CA 0.185 45.266 45.100 -0.032 0.000 0.845 157 G HN 0.450 nan 8.290 nan 0.000 0.494 158 V N -0.478 119.416 119.914 -0.034 0.000 2.555 158 V HA 0.869 4.989 4.120 -0.000 0.000 0.302 158 V C 0.382 176.451 176.094 -0.040 0.000 1.038 158 V CA -1.387 60.893 62.300 -0.033 0.000 0.887 158 V CB 1.724 33.531 31.823 -0.027 0.000 0.991 158 V HN 0.888 nan 8.190 nan 0.000 0.434 159 L N 7.299 128.499 121.223 -0.039 0.000 2.380 159 L HA 0.333 4.673 4.340 -0.000 0.000 0.273 159 L C 1.292 178.139 176.870 -0.038 0.000 1.138 159 L CA 0.279 55.094 54.840 -0.041 0.000 0.832 159 L CB 1.240 43.277 42.059 -0.036 0.000 1.124 159 L HN 0.829 nan 8.230 nan 0.000 0.454 160 M N 3.303 122.878 119.600 -0.040 0.000 2.088 160 M HA -0.135 4.345 4.480 -0.000 0.000 0.256 160 M C 1.569 177.843 176.300 -0.043 0.000 1.071 160 M CA 2.111 57.385 55.300 -0.043 0.000 1.097 160 M CB -1.545 31.028 32.600 -0.045 0.000 1.315 160 M HN 0.847 nan 8.290 nan 0.000 0.406 161 G N -1.225 107.552 108.800 -0.038 0.000 3.088 161 G HA2 0.397 4.357 3.960 -0.000 0.000 0.217 161 G HA3 0.397 4.357 3.960 -0.000 0.000 0.217 161 G C 0.829 175.712 174.900 -0.029 0.000 1.159 161 G CA 0.496 45.574 45.100 -0.036 0.000 0.760 161 G HN 0.791 nan 8.290 nan 0.000 0.550 162 G N -0.944 107.839 108.800 -0.028 0.000 2.697 162 G HA2 0.131 4.090 3.960 -0.000 0.000 0.240 162 G HA3 0.131 4.090 3.960 -0.000 0.000 0.240 162 G C -0.035 174.853 174.900 -0.020 0.000 1.346 162 G CA 0.428 45.514 45.100 -0.023 0.000 0.887 162 G HN 1.551 nan 8.290 nan 0.000 0.569 163 V N -4.269 115.635 119.914 -0.016 0.000 3.181 163 V HA 0.871 4.991 4.120 -0.000 0.000 0.308 163 V C -2.629 173.458 176.094 -0.011 0.000 1.214 163 V CA -1.919 60.373 62.300 -0.014 0.000 1.053 163 V CB 1.660 33.475 31.823 -0.013 0.000 1.069 163 V HN 0.838 nan 8.190 nan 0.000 0.441 164 P HA 0.355 nan 4.420 nan 0.000 0.264 164 P C 0.950 178.246 177.300 -0.006 0.000 1.183 164 P CA 2.068 65.164 63.100 -0.006 0.000 0.763 164 P CB 0.613 32.310 31.700 -0.005 0.000 0.807 165 G N 0.996 109.793 108.800 -0.005 0.000 2.241 165 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.244 165 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.244 165 G C -0.054 174.843 174.900 -0.005 0.000 0.998 165 G CA -0.040 45.057 45.100 -0.004 0.000 0.621 165 G HN 0.560 nan 8.290 nan 0.000 0.519 166 V N 0.737 120.646 119.914 -0.007 0.000 2.604 166 V HA 0.646 4.766 4.120 -0.000 0.000 0.305 166 V C 0.278 176.366 176.094 -0.010 0.000 1.043 166 V CA -0.963 61.332 62.300 -0.009 0.000 0.888 166 V CB 1.882 33.698 31.823 -0.011 0.000 0.995 166 V HN 0.344 nan 8.190 nan 0.000 0.429 167 E N 6.437 126.631 120.200 -0.010 0.000 2.414 167 E HA 0.245 4.595 4.350 -0.000 0.000 0.263 167 E C -2.191 174.399 176.600 -0.017 0.000 1.000 167 E CA -0.939 55.454 56.400 -0.011 0.000 0.914 167 E CB 0.693 30.388 29.700 -0.008 0.000 0.948 167 E HN 0.458 nan 8.360 nan 0.000 0.444 168 P HA 0.156 nan 4.420 nan 0.000 0.277 168 P C -1.077 176.205 177.300 -0.031 0.000 1.271 168 P CA -0.539 62.544 63.100 -0.028 0.000 0.795 168 P CB 0.537 32.215 31.700 -0.036 0.000 1.101 169 A N 0.385 123.183 122.820 -0.037 0.000 2.498 169 A HA 0.053 4.373 4.320 -0.000 0.000 0.239 169 A C 0.431 177.989 177.584 -0.043 0.000 1.068 169 A CA 0.112 52.126 52.037 -0.038 0.000 0.766 169 A CB -0.546 18.429 19.000 -0.043 0.000 1.003 169 A HN 0.573 nan 8.150 nan 0.000 0.497 170 D N 2.202 122.580 120.400 -0.037 0.000 2.359 170 D HA 0.409 5.049 4.640 -0.000 0.000 0.230 170 D C -1.110 175.163 176.300 -0.045 0.000 1.118 170 D CA 0.018 53.996 54.000 -0.037 0.000 0.844 170 D CB 1.008 41.794 40.800 -0.023 0.000 1.059 170 D HN 0.147 nan 8.370 nan 0.000 0.493 171 V N 4.552 124.431 119.914 -0.058 0.000 2.417 171 V HA 0.286 4.406 4.120 -0.000 0.000 0.291 171 V C 0.252 176.313 176.094 -0.055 0.000 1.024 171 V CA -0.837 61.426 62.300 -0.061 0.000 0.861 171 V CB 1.701 33.477 31.823 -0.078 0.000 0.985 171 V HN 0.437 nan 8.190 nan 0.000 0.436 172 V N 5.509 125.397 119.914 -0.043 0.000 2.555 172 V HA 0.812 4.931 4.120 -0.000 0.000 0.302 172 V C -0.745 175.336 176.094 -0.021 0.000 1.038 172 V CA -0.362 61.921 62.300 -0.029 0.000 0.887 172 V CB 2.048 33.860 31.823 -0.017 0.000 0.991 172 V HN 0.536 nan 8.190 nan 0.000 0.434 173 V N 7.113 127.016 119.914 -0.018 0.000 2.409 173 V HA 0.515 4.635 4.120 -0.000 0.000 0.291 173 V C -0.061 176.038 176.094 0.009 0.000 1.020 173 V CA -0.368 61.926 62.300 -0.008 0.000 0.848 173 V CB 1.477 33.281 31.823 -0.031 0.000 0.990 173 V HN 0.844 nan 8.190 nan 0.000 0.430 174 I N 4.612 125.197 120.570 0.025 0.000 2.307 174 I HA 0.733 4.903 4.170 -0.000 0.000 0.289 174 I C 0.700 176.826 176.117 0.016 0.000 1.021 174 I CA 0.048 61.363 61.300 0.026 0.000 1.224 174 I CB 1.223 39.255 38.000 0.053 0.000 1.376 174 I HN 0.874 nan 8.210 nan 0.000 0.470 175 G N 4.361 113.170 108.800 0.015 0.000 3.233 175 G HA2 0.145 4.105 3.960 -0.000 0.000 0.686 175 G HA3 0.145 4.105 3.960 -0.000 0.000 0.686 175 G C -0.303 174.622 174.900 0.042 0.000 1.153 175 G CA -0.328 44.785 45.100 0.021 0.000 0.853 175 G HN 0.889 nan 8.290 nan 0.000 0.582 176 A N 1.477 124.331 122.820 0.056 0.000 2.574 176 A HA 0.776 5.096 4.320 -0.000 0.000 0.283 176 A C 1.463 179.108 177.584 0.102 0.000 1.270 176 A CA 1.236 53.327 52.037 0.090 0.000 0.945 176 A CB -0.090 18.965 19.000 0.091 0.000 1.127 176 A HN 2.125 nan 8.150 nan 0.000 0.522 177 G N -0.999 107.850 108.800 0.082 0.000 2.494 177 G HA2 0.333 4.293 3.960 -0.000 0.000 0.270 177 G HA3 0.333 4.293 3.960 -0.000 0.000 0.270 177 G C 0.989 175.956 174.900 0.112 0.000 1.423 177 G CA 0.694 45.839 45.100 0.075 0.000 1.055 177 G HN 0.132 nan 8.290 nan 0.000 0.536 178 T N 0.749 115.359 114.554 0.093 0.000 2.720 178 T HA -0.119 4.230 4.350 -0.000 0.000 0.268 178 T C 2.751 177.549 174.700 0.163 0.000 1.037 178 T CA 1.997 64.172 62.100 0.125 0.000 1.144 178 T CB -0.451 68.467 68.868 0.084 0.000 0.864 178 T HN 0.583 nan 8.240 nan 0.000 0.444 179 A N 1.394 124.275 122.820 0.103 0.000 1.877 179 A HA 0.134 4.454 4.320 -0.000 0.000 0.216 179 A C 2.657 180.283 177.584 0.070 0.000 1.186 179 A CA 1.853 53.935 52.037 0.074 0.000 0.620 179 A CB -1.376 17.646 19.000 0.038 0.000 0.822 179 A HN 0.511 nan 8.150 nan 0.000 0.443 180 G N -1.710 107.137 108.800 0.077 0.000 2.402 180 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.216 180 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.216 180 G C 1.548 176.492 174.900 0.073 0.000 1.162 180 G CA 1.248 46.382 45.100 0.057 0.000 0.777 180 G HN 0.624 nan 8.290 nan 0.000 0.539 181 Y N 2.012 122.335 120.300 0.038 0.000 2.114 181 Y HA -0.208 4.342 4.550 -0.001 0.000 0.282 181 Y C 2.530 178.467 175.900 0.062 0.000 1.165 181 Y CA 2.360 60.502 58.100 0.070 0.000 1.148 181 Y CB -0.538 37.979 38.460 0.095 0.000 0.972 181 Y HN 0.256 nan 8.280 nan 0.000 0.504 182 N N 0.182 118.863 118.700 -0.031 0.000 2.142 182 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 182 N C 2.032 177.456 175.510 -0.143 0.000 1.023 182 N CA 1.433 54.405 53.050 -0.130 0.000 0.852 182 N CB -0.484 38.038 38.487 0.059 0.000 0.998 182 N HN 0.525 nan 8.380 nan 0.000 0.424 183 A N 1.010 123.779 122.820 -0.085 0.000 1.865 183 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 183 A C 2.311 179.807 177.584 -0.146 0.000 1.191 183 A CA 2.004 53.986 52.037 -0.091 0.000 0.623 183 A CB -1.303 17.662 19.000 -0.059 0.000 0.826 183 A HN 0.333 nan 8.150 nan 0.000 0.444 184 A N -0.340 122.375 122.820 -0.176 0.000 1.917 184 A HA -0.240 4.079 4.320 -0.000 0.000 0.219 184 A C 2.279 179.651 177.584 -0.353 0.000 1.182 184 A CA 2.137 54.023 52.037 -0.252 0.000 0.633 184 A CB -0.546 18.299 19.000 -0.258 0.000 0.819 184 A HN 0.624 nan 8.150 nan 0.000 0.448 185 R N -0.540 119.727 120.500 -0.387 0.000 2.075 185 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 185 R C 1.773 177.959 176.300 -0.191 0.000 1.126 185 R CA 1.713 57.616 56.100 -0.328 0.000 0.963 185 R CB -0.264 29.846 30.300 -0.318 0.000 0.858 185 R HN 0.440 nan 8.270 nan 0.000 0.435 186 I N 1.106 121.581 120.570 -0.158 0.000 2.286 186 I HA -0.090 4.080 4.170 -0.000 0.000 0.245 186 I C 2.542 178.596 176.117 -0.106 0.000 1.104 186 I CA 1.276 62.515 61.300 -0.101 0.000 1.397 186 I CB -1.549 36.405 38.000 -0.076 0.000 1.072 186 I HN 0.272 nan 8.210 nan 0.000 0.417 187 A N 1.198 123.941 122.820 -0.128 0.000 1.902 187 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 187 A C 2.176 179.678 177.584 -0.136 0.000 1.181 187 A CA 2.195 54.160 52.037 -0.120 0.000 0.623 187 A CB -1.081 17.845 19.000 -0.123 0.000 0.818 187 A HN 0.500 nan 8.150 nan 0.000 0.443 188 N N -0.102 118.484 118.700 -0.191 0.000 2.166 188 N HA -0.059 4.680 4.740 -0.000 0.000 0.186 188 N C 1.720 177.159 175.510 -0.119 0.000 1.019 188 N CA 1.831 54.761 53.050 -0.200 0.000 0.856 188 N CB -0.525 37.763 38.487 -0.332 0.000 0.993 188 N HN 0.294 nan 8.380 nan 0.000 0.426 189 G N -0.024 108.722 108.800 -0.091 0.000 2.448 189 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 189 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 189 G C 1.304 176.178 174.900 -0.043 0.000 1.127 189 G CA 0.589 45.662 45.100 -0.045 0.000 0.766 189 G HN 0.354 nan 8.290 nan 0.000 0.552 190 M N 0.269 119.835 119.600 -0.056 0.000 2.618 190 M HA 0.222 4.702 4.480 -0.000 0.000 0.240 190 M C 1.798 178.069 176.300 -0.048 0.000 1.123 190 M CA 0.751 56.023 55.300 -0.047 0.000 1.060 190 M CB 0.453 33.024 32.600 -0.048 0.000 1.535 190 M HN 0.365 nan 8.290 nan 0.000 0.507 191 G N 0.348 109.114 108.800 -0.057 0.000 2.176 191 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.232 191 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.232 191 G C 0.139 174.999 174.900 -0.066 0.000 0.986 191 G CA -0.062 45.005 45.100 -0.054 0.000 0.643 191 G HN 0.653 nan 8.290 nan 0.000 0.522 192 A N 0.140 122.911 122.820 -0.082 0.000 2.304 192 A HA 0.779 5.099 4.320 -0.000 0.000 0.271 192 A C 0.837 178.353 177.584 -0.115 0.000 1.091 192 A CA 1.001 52.986 52.037 -0.086 0.000 0.812 192 A CB 0.582 19.529 19.000 -0.087 0.000 1.056 192 A HN 1.717 nan 8.150 nan 0.000 0.489 193 T N 0.295 114.783 114.554 -0.109 0.000 2.817 193 T HA 0.518 4.868 4.350 -0.000 0.000 0.293 193 T C -0.519 174.075 174.700 -0.177 0.000 0.964 193 T CA -0.406 61.596 62.100 -0.162 0.000 1.085 193 T CB -0.013 68.779 68.868 -0.126 0.000 0.921 193 T HN 0.606 nan 8.240 nan 0.000 0.502 194 V N 4.876 124.634 119.914 -0.260 0.000 2.540 194 V HA 0.579 4.699 4.120 -0.000 0.000 0.302 194 V C 0.204 176.188 176.094 -0.183 0.000 1.035 194 V CA -0.796 61.380 62.300 -0.207 0.000 0.873 194 V CB 2.154 33.833 31.823 -0.240 0.000 0.992 194 V HN 1.091 nan 8.190 nan 0.000 0.428 195 T N 3.781 118.289 114.554 -0.077 0.000 2.848 195 T HA 0.568 4.917 4.350 -0.000 0.000 0.285 195 T C -0.721 173.976 174.700 -0.006 0.000 0.995 195 T CA -0.388 61.715 62.100 0.004 0.000 0.970 195 T CB 1.764 70.662 68.868 0.050 0.000 0.976 195 T HN 0.658 nan 8.240 nan 0.000 0.441 196 V N 4.729 124.652 119.914 0.015 0.000 2.628 196 V HA 0.826 4.946 4.120 -0.000 0.000 0.306 196 V C -1.534 174.583 176.094 0.038 0.000 1.045 196 V CA -0.825 61.486 62.300 0.018 0.000 0.905 196 V CB 1.343 33.174 31.823 0.013 0.000 0.997 196 V HN 0.752 nan 8.190 nan 0.000 0.436 197 L N 6.050 127.287 121.223 0.024 0.000 2.341 197 L HA 0.762 5.102 4.340 -0.000 0.000 0.278 197 L C -0.326 176.542 176.870 -0.003 0.000 1.005 197 L CA 0.093 54.940 54.840 0.011 0.000 0.818 197 L CB 1.738 43.795 42.059 -0.003 0.000 1.259 197 L HN 0.832 nan 8.230 nan 0.000 0.418 198 D N 1.326 121.714 120.400 -0.021 0.000 2.623 198 D HA 0.258 4.897 4.640 -0.000 0.000 0.241 198 D C 0.143 176.382 176.300 -0.101 0.000 1.241 198 D CA -0.387 53.594 54.000 -0.032 0.000 0.788 198 D CB 2.245 43.061 40.800 0.027 0.000 1.413 198 D HN 0.397 nan 8.370 nan 0.000 0.429 199 I N -0.218 120.289 120.570 -0.106 0.000 3.419 199 I HA 0.189 4.358 4.170 -0.000 0.000 0.286 199 I C 0.333 176.530 176.117 0.134 0.000 1.268 199 I CA 0.385 61.611 61.300 -0.123 0.000 1.414 199 I CB -1.198 36.731 38.000 -0.117 0.000 1.074 199 I HN 0.248 nan 8.210 nan 0.000 0.457 200 N N 2.214 120.974 118.700 0.100 0.000 2.462 200 N HA 0.302 5.041 4.740 -0.000 0.000 0.242 200 N C 1.050 176.637 175.510 0.129 0.000 1.010 200 N CA -0.285 52.834 53.050 0.116 0.000 0.939 200 N CB 1.055 39.587 38.487 0.074 0.000 1.127 200 N HN 0.130 nan 8.380 nan 0.000 0.509 201 I N 2.040 122.698 120.570 0.147 0.000 2.394 201 I HA -0.214 3.955 4.170 -0.000 0.000 0.251 201 I C 1.199 177.368 176.117 0.085 0.000 1.136 201 I CA 0.746 62.121 61.300 0.125 0.000 1.425 201 I CB -0.195 37.858 38.000 0.088 0.000 1.079 201 I HN 0.584 nan 8.210 nan 0.000 0.425 202 D N 1.429 121.871 120.400 0.069 0.000 2.144 202 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 202 D C 2.101 178.435 176.300 0.057 0.000 0.984 202 D CA 1.261 55.293 54.000 0.053 0.000 0.834 202 D CB -0.035 40.788 40.800 0.040 0.000 0.955 202 D HN 0.216 nan 8.370 nan 0.000 0.465 203 K N 0.426 120.865 120.400 0.066 0.000 2.097 203 K HA 0.006 4.326 4.320 -0.000 0.000 0.205 203 K C 2.223 178.879 176.600 0.093 0.000 1.050 203 K CA 0.365 56.695 56.287 0.071 0.000 0.938 203 K CB -0.133 32.409 32.500 0.070 0.000 0.718 203 K HN 0.102 nan 8.250 nan 0.000 0.442 204 L N -0.080 121.203 121.223 0.099 0.000 2.093 204 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 204 L C 2.322 179.257 176.870 0.108 0.000 1.085 204 L CA 1.090 55.997 54.840 0.112 0.000 0.755 204 L CB -0.364 41.766 42.059 0.119 0.000 0.904 204 L HN 0.128 nan 8.230 nan 0.000 0.435 205 R N 0.014 120.566 120.500 0.086 0.000 2.103 205 R HA -0.232 4.108 4.340 -0.000 0.000 0.242 205 R C 2.358 178.703 176.300 0.076 0.000 1.142 205 R CA 1.771 57.914 56.100 0.072 0.000 0.960 205 R CB -0.351 29.980 30.300 0.051 0.000 0.858 205 R HN 0.511 nan 8.270 nan 0.000 0.439 206 Q N -0.006 119.838 119.800 0.073 0.000 2.084 206 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 206 Q C 2.075 178.149 176.000 0.123 0.000 0.978 206 Q CA 1.106 56.948 55.803 0.066 0.000 0.844 206 Q CB -0.068 28.693 28.738 0.039 0.000 0.898 206 Q HN 0.163 nan 8.270 nan 0.000 0.426 207 L N 0.870 122.209 121.223 0.193 0.000 2.083 207 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 207 L C 1.869 178.940 176.870 0.335 0.000 1.083 207 L CA 1.799 56.840 54.840 0.335 0.000 0.752 207 L CB -0.595 41.639 42.059 0.292 0.000 0.899 207 L HN 0.205 nan 8.230 nan 0.000 0.433 208 D N -0.952 119.572 120.400 0.207 0.000 2.117 208 D HA -0.147 4.492 4.640 -0.000 0.000 0.198 208 D C 2.178 178.564 176.300 0.142 0.000 0.982 208 D CA 1.236 55.342 54.000 0.175 0.000 0.828 208 D CB 0.162 41.034 40.800 0.120 0.000 0.967 208 D HN 0.254 nan 8.370 nan 0.000 0.464 209 A N 0.330 123.206 122.820 0.093 0.000 1.855 209 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 209 A C 2.187 179.768 177.584 -0.006 0.000 1.191 209 A CA 1.561 53.622 52.037 0.040 0.000 0.613 209 A CB -0.801 18.209 19.000 0.018 0.000 0.829 209 A HN 0.319 nan 8.150 nan 0.000 0.442 210 E N -1.385 118.784 120.200 -0.052 0.000 2.118 210 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 210 E C 0.518 176.812 176.600 -0.510 0.000 0.992 210 E CA 1.149 57.364 56.400 -0.309 0.000 0.804 210 E CB -0.107 29.343 29.700 -0.416 0.000 0.741 210 E HN 0.688 nan 8.360 nan 0.000 0.458 211 F N -1.116 118.873 119.950 0.065 0.000 2.647 211 F HA 0.174 4.701 4.527 0.000 0.000 0.300 211 F C 1.280 177.105 175.800 0.043 0.000 1.106 211 F CA -0.685 57.343 58.000 0.047 0.000 1.313 211 F CB -0.026 38.996 39.000 0.037 0.000 1.007 211 F HN 0.060 nan 8.300 nan 0.000 0.536 212 C N 0.829 120.210 119.300 0.135 0.000 0.205 212 C HA -0.362 4.098 4.460 -0.000 0.000 0.018 212 C C 2.910 177.991 174.990 0.152 0.000 0.178 212 C CA 1.320 60.407 59.018 0.114 0.000 0.501 212 C CB -1.122 26.664 27.740 0.077 0.000 3.212 212 C HN 0.691 nan 8.230 nan 0.000 1.118 213 G N -0.428 108.451 108.800 0.132 0.000 2.484 213 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.218 213 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.218 213 G C 1.471 176.491 174.900 0.199 0.000 1.130 213 G CA 1.017 46.210 45.100 0.154 0.000 0.784 213 G HN 0.773 nan 8.290 nan 0.000 0.543 214 R N -0.284 120.313 120.500 0.162 0.000 2.094 214 R HA -0.015 4.325 4.340 -0.000 0.000 0.239 214 R C 0.588 176.836 176.300 -0.087 0.000 1.137 214 R CA 0.812 56.950 56.100 0.062 0.000 0.943 214 R CB -0.320 30.024 30.300 0.073 0.000 0.850 214 R HN 0.293 nan 8.270 nan 0.000 0.433 215 I N 2.137 122.666 120.570 -0.068 0.000 2.337 215 I HA 0.041 4.210 4.170 -0.000 0.000 0.291 215 I C -0.224 175.914 176.117 0.036 0.000 1.046 215 I CA -0.517 60.666 61.300 -0.194 0.000 1.324 215 I CB 0.887 38.648 38.000 -0.399 0.000 1.409 215 I HN 0.150 nan 8.210 nan 0.000 0.494 216 H N 4.048 123.100 119.070 -0.029 0.000 2.790 216 H HA 0.252 4.808 4.556 -0.001 0.000 0.358 216 H C 0.301 175.638 175.328 0.015 0.000 1.103 216 H CA -0.433 55.617 56.048 0.004 0.000 1.426 216 H CB 0.619 30.381 29.762 0.000 0.000 1.424 216 H HN 0.545 nan 8.280 nan 0.000 0.599 217 T N 0.211 114.866 114.554 0.168 0.000 2.861 217 T HA 0.713 5.063 4.350 -0.000 0.000 0.287 217 T C -0.111 174.654 174.700 0.108 0.000 1.003 217 T CA -1.142 61.030 62.100 0.120 0.000 0.977 217 T CB 2.335 71.274 68.868 0.119 0.000 0.996 217 T HN 0.429 nan 8.240 nan 0.000 0.448 218 R N 1.089 121.651 120.500 0.102 0.000 2.621 218 R HA 0.492 4.832 4.340 -0.000 0.000 0.284 218 R C -1.753 174.629 176.300 0.137 0.000 0.998 218 R CA -0.947 55.221 56.100 0.113 0.000 0.895 218 R CB 1.234 31.588 30.300 0.090 0.000 1.195 218 R HN 0.782 nan 8.270 nan 0.000 0.450 219 Y N 2.210 122.537 120.300 0.044 0.000 2.544 219 Y HA 0.064 4.614 4.550 -0.000 0.000 0.330 219 Y C 0.472 176.402 175.900 0.050 0.000 1.136 219 Y CA 0.693 58.819 58.100 0.043 0.000 1.417 219 Y CB 1.008 39.489 38.460 0.035 0.000 1.229 219 Y HN 0.556 nan 8.280 nan 0.000 0.532 220 S N 5.353 120.713 115.700 -0.567 0.000 3.983 220 S HA 0.170 4.640 4.470 -0.000 0.000 0.194 220 S C -0.378 173.991 174.600 -0.384 0.000 1.464 220 S CA -0.369 57.614 58.200 -0.362 0.000 1.021 220 S CB -1.477 61.570 63.200 -0.256 0.000 1.424 220 S HN 0.706 nan 8.310 nan 0.000 0.473 221 S N 1.765 117.343 115.700 -0.203 0.000 2.592 221 S HA 0.573 5.043 4.470 -0.000 0.000 0.271 221 S C 1.606 176.226 174.600 0.033 0.000 1.326 221 S CA -0.338 57.851 58.200 -0.018 0.000 1.024 221 S CB 1.235 64.529 63.200 0.157 0.000 0.921 221 S HN 0.624 nan 8.310 nan 0.000 0.527 222 A N 1.077 123.929 122.820 0.053 0.000 1.948 222 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 222 A C 1.831 179.466 177.584 0.084 0.000 1.177 222 A CA 1.813 53.884 52.037 0.056 0.000 0.636 222 A CB -1.325 17.707 19.000 0.055 0.000 0.815 222 A HN 1.026 nan 8.150 nan 0.000 0.449 223 Y N -0.047 120.256 120.300 0.005 0.000 2.200 223 Y HA -0.142 4.407 4.550 -0.000 0.000 0.290 223 Y C 2.389 178.292 175.900 0.004 0.000 1.137 223 Y CA 2.152 60.255 58.100 0.005 0.000 1.163 223 Y CB -0.087 38.383 38.460 0.016 0.000 0.988 223 Y HN 0.388 nan 8.280 nan 0.000 0.518 224 E N 0.329 120.692 120.200 0.271 0.000 2.072 224 E HA -0.183 4.166 4.350 -0.000 0.000 0.190 224 E C 2.060 178.683 176.600 0.039 0.000 0.982 224 E CA 1.122 57.624 56.400 0.170 0.000 0.803 224 E CB -0.425 29.380 29.700 0.175 0.000 0.755 224 E HN 0.540 nan 8.360 nan 0.000 0.453 225 L N 0.884 122.118 121.223 0.018 0.000 2.012 225 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 225 L C 1.963 178.809 176.870 -0.039 0.000 1.073 225 L CA 1.907 56.741 54.840 -0.009 0.000 0.748 225 L CB -0.245 41.809 42.059 -0.008 0.000 0.891 225 L HN 0.139 nan 8.230 nan 0.000 0.431 226 E N -0.447 119.710 120.200 -0.072 0.000 2.058 226 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 226 E C 2.082 178.602 176.600 -0.133 0.000 0.997 226 E CA 1.105 57.437 56.400 -0.113 0.000 0.801 226 E CB -0.608 28.990 29.700 -0.171 0.000 0.746 226 E HN 0.723 nan 8.360 nan 0.000 0.450 227 G N 1.066 109.762 108.800 -0.174 0.000 2.469 227 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.219 227 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.219 227 G C 1.647 176.507 174.900 -0.067 0.000 1.150 227 G CA 1.130 46.148 45.100 -0.137 0.000 0.763 227 G HN 0.374 nan 8.290 nan 0.000 0.561 228 A N -0.252 122.545 122.820 -0.040 0.000 1.898 228 A HA 0.233 4.553 4.320 -0.000 0.000 0.214 228 A C 2.567 180.132 177.584 -0.031 0.000 1.183 228 A CA 1.503 53.529 52.037 -0.019 0.000 0.622 228 A CB -0.439 18.562 19.000 0.002 0.000 0.824 228 A HN 0.242 nan 8.150 nan 0.000 0.444 229 V N 0.110 119.999 119.914 -0.041 0.000 2.407 229 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 229 V C 2.433 178.496 176.094 -0.051 0.000 1.055 229 V CA 2.322 64.591 62.300 -0.052 0.000 1.049 229 V CB -0.616 31.171 31.823 -0.060 0.000 0.662 229 V HN 0.534 nan 8.190 nan 0.000 0.455 230 K N -0.223 120.147 120.400 -0.051 0.000 2.152 230 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 230 K C 2.201 178.783 176.600 -0.030 0.000 1.048 230 K CA 1.311 57.575 56.287 -0.039 0.000 0.933 230 K CB -0.121 32.346 32.500 -0.055 0.000 0.721 230 K HN 0.400 nan 8.250 nan 0.000 0.447 231 R N -0.166 120.316 120.500 -0.030 0.000 2.300 231 R HA 0.187 4.527 4.340 -0.000 0.000 0.199 231 R C 0.215 176.501 176.300 -0.023 0.000 0.920 231 R CA -0.025 56.062 56.100 -0.022 0.000 1.046 231 R CB 0.465 30.756 30.300 -0.015 0.000 0.984 231 R HN 0.029 nan 8.270 nan 0.000 0.493 232 A N 1.305 124.106 122.820 -0.032 0.000 2.388 232 A HA 0.069 4.389 4.320 -0.000 0.000 0.257 232 A C 0.283 177.844 177.584 -0.038 0.000 1.095 232 A CA -0.351 51.664 52.037 -0.037 0.000 0.791 232 A CB 0.445 19.417 19.000 -0.047 0.000 1.029 232 A HN 0.100 nan 8.150 nan 0.000 0.489 233 D N 0.451 120.829 120.400 -0.036 0.000 2.271 233 D HA 0.082 4.722 4.640 -0.000 0.000 0.206 233 D C 0.049 176.324 176.300 -0.042 0.000 0.967 233 D CA 0.913 54.892 54.000 -0.034 0.000 0.867 233 D CB 0.339 41.121 40.800 -0.030 0.000 0.960 233 D HN 0.364 nan 8.370 nan 0.000 0.509 234 L N 1.214 122.407 121.223 -0.050 0.000 2.470 234 L HA 0.337 4.677 4.340 -0.000 0.000 0.268 234 L C -1.703 175.130 176.870 -0.062 0.000 0.964 234 L CA -0.508 54.299 54.840 -0.055 0.000 0.839 234 L CB 2.633 44.663 42.059 -0.048 0.000 1.276 234 L HN -0.351 nan 8.230 nan 0.000 0.403 235 V N 5.595 125.463 119.914 -0.077 0.000 2.588 235 V HA 0.515 4.635 4.120 -0.000 0.000 0.304 235 V C -0.294 175.808 176.094 0.014 0.000 1.042 235 V CA -0.397 61.868 62.300 -0.059 0.000 0.877 235 V CB 2.267 34.003 31.823 -0.145 0.000 0.996 235 V HN 0.538 nan 8.190 nan 0.000 0.425 236 I N 3.481 124.082 120.570 0.051 0.000 2.389 236 I HA 0.544 4.714 4.170 -0.000 0.000 0.288 236 I C 0.760 176.941 176.117 0.107 0.000 0.999 236 I CA -0.306 61.040 61.300 0.076 0.000 1.129 236 I CB 1.865 39.867 38.000 0.004 0.000 1.288 236 I HN 0.729 nan 8.210 nan 0.000 0.444 237 G N 4.294 113.156 108.800 0.102 0.000 2.350 237 G HA2 0.520 4.480 3.960 -0.000 0.000 0.306 237 G HA3 0.520 4.480 3.960 -0.000 0.000 0.306 237 G C 0.258 175.082 174.900 -0.126 0.000 1.094 237 G CA -0.190 44.854 45.100 -0.092 0.000 0.953 237 G HN 0.794 nan 8.290 nan 0.000 0.420 238 A N 2.994 125.777 122.820 -0.063 0.000 2.624 238 A HA 0.441 4.761 4.320 -0.000 0.000 0.287 238 A C 0.300 177.866 177.584 -0.030 0.000 1.087 238 A CA -0.101 51.911 52.037 -0.042 0.000 0.964 238 A CB 0.643 19.637 19.000 -0.009 0.000 1.231 238 A HN 0.545 nan 8.150 nan 0.000 0.551 239 V N 1.731 121.617 119.914 -0.047 0.000 2.352 239 V HA 0.158 4.278 4.120 -0.000 0.000 0.253 239 V C -0.583 175.489 176.094 -0.036 0.000 1.083 239 V CA 0.119 62.401 62.300 -0.030 0.000 0.993 239 V CB 0.433 32.240 31.823 -0.026 0.000 1.111 239 V HN 0.401 nan 8.190 nan 0.000 0.490 240 L N 6.075 127.288 121.223 -0.017 0.000 2.287 240 L HA 0.361 4.701 4.340 -0.000 0.000 0.280 240 L C 0.079 176.950 176.870 0.002 0.000 1.055 240 L CA 0.305 55.137 54.840 -0.013 0.000 0.863 240 L CB 1.470 43.527 42.059 -0.003 0.000 1.245 240 L HN 0.383 nan 8.230 nan 0.000 0.432 241 V N 7.779 127.693 119.914 -0.001 0.000 2.439 241 V HA 0.193 4.313 4.120 -0.000 0.000 0.271 241 V C -0.973 175.133 176.094 0.019 0.000 1.040 241 V CA -1.083 61.223 62.300 0.010 0.000 1.002 241 V CB 1.338 33.166 31.823 0.007 0.000 1.000 241 V HN 0.628 nan 8.190 nan 0.000 0.477 242 P HA -0.034 nan 4.420 nan 0.000 0.215 242 P C 0.933 178.265 177.300 0.052 0.000 1.153 242 P CA 1.821 64.946 63.100 0.041 0.000 0.853 242 P CB 0.288 32.014 31.700 0.043 0.000 0.788 243 G N -2.370 106.459 108.800 0.047 0.000 3.342 243 G HA2 0.481 4.441 3.960 -0.000 0.000 0.252 243 G HA3 0.481 4.441 3.960 -0.000 0.000 0.252 243 G C 0.734 175.660 174.900 0.043 0.000 1.011 243 G CA 0.630 45.763 45.100 0.056 0.000 0.869 243 G HN 0.493 nan 8.290 nan 0.000 0.514 244 A N 0.594 123.432 122.820 0.030 0.000 3.293 244 A HA 0.679 4.999 4.320 -0.000 0.000 0.163 244 A C 1.330 178.922 177.584 0.014 0.000 2.052 244 A CA 0.343 52.394 52.037 0.023 0.000 1.062 244 A CB 0.306 19.318 19.000 0.020 0.000 1.908 244 A HN 0.030 nan 8.150 nan 0.000 0.790 245 K N -1.407 118.998 120.400 0.008 0.000 2.438 245 K HA 0.443 4.763 4.320 -0.000 0.000 0.206 245 K C -0.325 176.270 176.600 -0.008 0.000 1.081 245 K CA 0.729 57.016 56.287 0.000 0.000 1.053 245 K CB 0.637 33.139 32.500 0.004 0.000 0.908 245 K HN 1.582 nan 8.250 nan 0.000 0.556 246 A N 2.610 125.426 122.820 -0.007 0.000 2.389 246 A HA -0.069 4.251 4.320 -0.000 0.000 0.668 246 A C -2.711 174.867 177.584 -0.010 0.000 0.196 246 A CA -0.479 51.548 52.037 -0.017 0.000 0.132 246 A CB -1.260 17.716 19.000 -0.041 0.000 3.869 246 A HN 0.213 nan 8.150 nan 0.000 0.534 247 P HA 0.263 nan 4.420 nan 0.000 0.272 247 P C -0.646 176.666 177.300 0.020 0.000 1.223 247 P CA 0.097 63.204 63.100 0.011 0.000 0.784 247 P CB 0.597 32.305 31.700 0.012 0.000 0.923 248 K N 2.961 123.385 120.400 0.041 0.000 2.263 248 K HA 0.232 4.552 4.320 -0.000 0.000 0.282 248 K C 0.722 177.374 176.600 0.087 0.000 1.089 248 K CA -0.302 56.029 56.287 0.073 0.000 0.907 248 K CB 0.648 33.198 32.500 0.084 0.000 1.148 248 K HN 0.475 nan 8.250 nan 0.000 0.470 249 L N 1.658 122.949 121.223 0.112 0.000 2.515 249 L HA 0.110 4.449 4.340 -0.000 0.000 0.223 249 L C 0.277 177.221 176.870 0.123 0.000 1.079 249 L CA 0.162 55.061 54.840 0.099 0.000 0.857 249 L CB 0.730 42.837 42.059 0.080 0.000 1.050 249 L HN 0.145 nan 8.230 nan 0.000 0.476 250 V N 0.308 120.341 119.914 0.198 0.000 2.378 250 V HA 0.300 4.419 4.120 -0.000 0.000 0.288 250 V C 0.137 176.323 176.094 0.153 0.000 1.016 250 V CA -0.636 61.750 62.300 0.144 0.000 0.840 250 V CB 1.531 33.400 31.823 0.078 0.000 0.994 250 V HN 0.253 nan 8.190 nan 0.000 0.431 251 S N 3.905 119.667 115.700 0.104 0.000 2.646 251 S HA 0.333 4.803 4.470 -0.000 0.000 0.276 251 S C 0.904 175.571 174.600 0.111 0.000 1.222 251 S CA -0.655 57.611 58.200 0.109 0.000 1.014 251 S CB 1.171 64.417 63.200 0.077 0.000 0.991 251 S HN 0.593 nan 8.310 nan 0.000 0.533 252 N N 1.794 120.569 118.700 0.125 0.000 2.166 252 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 252 N C 2.056 177.592 175.510 0.043 0.000 1.019 252 N CA 1.755 54.889 53.050 0.140 0.000 0.856 252 N CB -0.855 37.737 38.487 0.175 0.000 0.993 252 N HN 0.853 nan 8.380 nan 0.000 0.426 253 S N 1.144 116.864 115.700 0.034 0.000 2.382 253 S HA -0.059 4.410 4.470 -0.000 0.000 0.228 253 S C 2.099 176.719 174.600 0.033 0.000 1.027 253 S CA 0.489 58.680 58.200 -0.015 0.000 0.991 253 S CB -0.703 62.525 63.200 0.048 0.000 0.823 253 S HN 0.268 nan 8.310 nan 0.000 0.469 254 L N 1.441 122.698 121.223 0.057 0.000 2.046 254 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 254 L C 2.758 179.641 176.870 0.022 0.000 1.077 254 L CA 1.842 56.718 54.840 0.062 0.000 0.747 254 L CB -0.460 41.612 42.059 0.021 0.000 0.896 254 L HN 0.445 nan 8.230 nan 0.000 0.432 255 V N -0.433 119.477 119.914 -0.005 0.000 2.594 255 V HA -0.205 3.915 4.120 -0.000 0.000 0.253 255 V C 2.451 178.461 176.094 -0.140 0.000 1.069 255 V CA 1.679 63.972 62.300 -0.012 0.000 1.082 255 V CB -0.466 31.435 31.823 0.129 0.000 0.680 255 V HN 0.457 nan 8.190 nan 0.000 0.469 256 A N -1.005 121.569 122.820 -0.411 0.000 2.070 256 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 256 A C 1.947 179.253 177.584 -0.463 0.000 1.159 256 A CA 1.713 53.330 52.037 -0.700 0.000 0.656 256 A CB -0.816 17.595 19.000 -0.982 0.000 0.800 256 A HN 0.828 nan 8.150 nan 0.000 0.453 257 H N -1.603 117.370 119.070 -0.161 0.000 2.551 257 H HA 0.278 4.833 4.556 -0.000 0.000 0.271 257 H C 0.367 175.650 175.328 -0.076 0.000 0.984 257 H CA -0.002 55.984 56.048 -0.102 0.000 1.164 257 H CB -0.034 29.672 29.762 -0.092 0.000 1.437 257 H HN 0.468 nan 8.280 nan 0.000 0.550 258 M N 0.859 120.462 119.600 0.005 0.000 2.227 258 M HA 0.137 4.617 4.480 -0.000 0.000 0.316 258 M C 0.641 176.936 176.300 -0.008 0.000 1.144 258 M CA -0.081 55.216 55.300 -0.005 0.000 1.121 258 M CB 1.186 33.773 32.600 -0.021 0.000 1.440 258 M HN -0.125 nan 8.290 nan 0.000 0.473 259 K N 1.479 121.874 120.400 -0.009 0.000 2.436 259 K HA 0.126 4.446 4.320 -0.000 0.000 0.275 259 K C -2.357 174.241 176.600 -0.004 0.000 0.999 259 K CA -1.177 55.105 56.287 -0.007 0.000 0.980 259 K CB -0.307 32.187 32.500 -0.010 0.000 0.919 259 K HN 0.237 nan 8.250 nan 0.000 0.484 260 P HA -0.007 nan 4.420 nan 0.000 0.268 260 P C 0.458 177.761 177.300 0.006 0.000 1.204 260 P CA 0.466 63.569 63.100 0.005 0.000 0.768 260 P CB 0.729 32.431 31.700 0.003 0.000 0.842 261 G N 1.417 110.225 108.800 0.013 0.000 2.175 261 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.244 261 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.244 261 G C 0.448 175.354 174.900 0.009 0.000 0.982 261 G CA -0.047 45.061 45.100 0.013 0.000 0.641 261 G HN 0.840 nan 8.290 nan 0.000 0.527 262 A N -0.485 122.336 122.820 0.002 0.000 2.425 262 A HA 0.688 5.008 4.320 -0.000 0.000 0.242 262 A C 0.683 178.260 177.584 -0.012 0.000 1.077 262 A CA 0.657 52.685 52.037 -0.014 0.000 0.781 262 A CB 1.103 20.084 19.000 -0.031 0.000 1.020 262 A HN 1.902 nan 8.150 nan 0.000 0.494 263 V N 3.233 123.128 119.914 -0.032 0.000 2.628 263 V HA 0.713 4.833 4.120 -0.000 0.000 0.306 263 V C -1.057 174.967 176.094 -0.116 0.000 1.045 263 V CA -0.888 61.391 62.300 -0.036 0.000 0.905 263 V CB 1.456 33.295 31.823 0.027 0.000 0.997 263 V HN 0.694 nan 8.190 nan 0.000 0.436 264 L N 6.662 127.760 121.223 -0.208 0.000 2.356 264 L HA 0.620 4.959 4.340 -0.000 0.000 0.277 264 L C -0.593 176.223 176.870 -0.091 0.000 0.996 264 L CA -0.651 53.981 54.840 -0.346 0.000 0.822 264 L CB 1.706 43.130 42.059 -1.058 0.000 1.256 264 L HN 0.530 nan 8.230 nan 0.000 0.413 265 V N 1.870 121.837 119.914 0.089 0.000 2.417 265 V HA 0.339 4.459 4.120 -0.000 0.000 0.291 265 V C -0.327 175.853 176.094 0.144 0.000 1.024 265 V CA -0.530 61.846 62.300 0.127 0.000 0.861 265 V CB 2.239 34.048 31.823 -0.022 0.000 0.985 265 V HN 0.613 nan 8.190 nan 0.000 0.436 266 D N 3.960 124.386 120.400 0.042 0.000 2.472 266 D HA 0.400 5.039 4.640 -0.000 0.000 0.234 266 D C 0.759 176.976 176.300 -0.138 0.000 1.088 266 D CA -0.241 53.580 54.000 -0.299 0.000 0.882 266 D CB 1.368 41.916 40.800 -0.419 0.000 1.037 266 D HN 0.468 nan 8.370 nan 0.000 0.520 267 I N 1.949 122.441 120.570 -0.130 0.000 2.830 267 I HA -0.103 4.067 4.170 -0.000 0.000 0.263 267 I C 1.981 178.044 176.117 -0.091 0.000 1.230 267 I CA 0.416 61.675 61.300 -0.067 0.000 1.480 267 I CB 0.220 38.191 38.000 -0.050 0.000 1.095 267 I HN 0.364 nan 8.210 nan 0.000 0.455 268 A N 0.202 122.929 122.820 -0.155 0.000 2.276 268 A HA 0.020 4.340 4.320 -0.000 0.000 0.212 268 A C 1.948 179.460 177.584 -0.120 0.000 1.230 268 A CA 0.216 52.172 52.037 -0.136 0.000 0.844 268 A CB -0.505 18.396 19.000 -0.165 0.000 0.860 268 A HN 0.347 nan 8.150 nan 0.000 0.486 269 I N 0.382 120.890 120.570 -0.104 0.000 2.142 269 I HA -0.137 4.033 4.170 -0.000 0.000 0.240 269 I C 0.223 176.296 176.117 -0.073 0.000 1.078 269 I CA 0.936 62.193 61.300 -0.072 0.000 1.343 269 I CB -0.253 37.726 38.000 -0.036 0.000 1.046 269 I HN 0.274 nan 8.210 nan 0.000 0.405 270 D N 1.982 122.329 120.400 -0.089 0.000 2.419 270 D HA -0.095 4.545 4.640 -0.000 0.000 0.236 270 D C 0.854 177.084 176.300 -0.117 0.000 1.165 270 D CA 0.858 54.784 54.000 -0.125 0.000 0.882 270 D CB 0.170 40.870 40.800 -0.167 0.000 1.201 270 D HN 0.498 nan 8.370 nan 0.000 0.443 271 Q N 0.393 120.119 119.800 -0.123 0.000 2.452 271 Q HA -0.306 4.034 4.340 -0.000 0.000 0.248 271 Q C 0.629 176.595 176.000 -0.056 0.000 0.874 271 Q CA 1.740 57.494 55.803 -0.081 0.000 1.208 271 Q CB -1.847 26.851 28.738 -0.067 0.000 1.569 271 Q HN 0.980 nan 8.270 nan 0.000 0.579 272 G N -1.447 107.321 108.800 -0.054 0.000 2.307 272 G HA2 0.144 4.103 3.960 -0.000 0.000 0.210 272 G HA3 0.144 4.103 3.960 -0.000 0.000 0.210 272 G C 1.032 175.913 174.900 -0.032 0.000 1.005 272 G CA 0.522 45.602 45.100 -0.034 0.000 0.634 272 G HN 1.898 nan 8.290 nan 0.000 0.496 273 G N -1.669 107.090 108.800 -0.068 0.000 2.758 273 G HA2 0.211 4.171 3.960 -0.000 0.000 0.686 273 G HA3 0.211 4.171 3.960 -0.000 0.000 0.686 273 G C 1.040 175.861 174.900 -0.132 0.000 1.389 273 G CA 0.900 45.931 45.100 -0.115 0.000 0.845 273 G HN 2.206 nan 8.290 nan 0.000 0.572 274 C N -0.948 118.188 119.300 -0.274 0.000 3.657 274 C HA 0.728 5.188 4.460 -0.000 0.000 0.291 274 C C 0.685 175.645 174.990 -0.050 0.000 1.572 274 C CA -0.918 57.990 59.018 -0.184 0.000 1.818 274 C CB -1.348 26.263 27.740 -0.215 0.000 2.903 274 C HN 0.656 nan 8.230 nan 0.000 0.632 275 F N 1.791 121.772 119.950 0.052 0.000 2.425 275 F HA 0.417 4.944 4.527 -0.000 0.000 0.331 275 F C 1.758 177.656 175.800 0.163 0.000 1.085 275 F CA -0.609 57.452 58.000 0.102 0.000 1.028 275 F CB 1.042 40.107 39.000 0.108 0.000 1.177 275 F HN 0.160 nan 8.300 nan 0.000 0.487 276 E N 2.011 122.432 120.200 0.369 0.000 2.077 276 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 276 E C 2.072 178.834 176.600 0.270 0.000 0.989 276 E CA 1.278 57.827 56.400 0.248 0.000 0.800 276 E CB -0.233 29.576 29.700 0.181 0.000 0.746 276 E HN 0.919 nan 8.360 nan 0.000 0.452 277 G N 0.469 109.493 108.800 0.372 0.000 2.776 277 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.209 277 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.209 277 G C 0.431 175.589 174.900 0.430 0.000 1.145 277 G CA -0.022 45.237 45.100 0.264 0.000 0.791 277 G HN 0.094 nan 8.290 nan 0.000 0.530 278 S N 0.165 116.194 115.700 0.548 0.000 2.572 278 S HA 0.504 4.974 4.470 -0.000 0.000 0.279 278 S C 0.292 175.080 174.600 0.314 0.000 1.341 278 S CA -0.208 58.312 58.200 0.533 0.000 1.043 278 S CB 0.958 64.357 63.200 0.332 0.000 0.887 278 S HN 0.502 nan 8.310 nan 0.000 0.516 279 R N 2.979 123.674 120.500 0.325 0.000 2.563 279 R HA 0.254 4.593 4.340 -0.000 0.000 0.262 279 R C -3.443 172.935 176.300 0.129 0.000 1.128 279 R CA -1.627 54.543 56.100 0.115 0.000 0.969 279 R CB 1.226 31.476 30.300 -0.085 0.000 1.251 279 R HN 0.335 nan 8.270 nan 0.000 0.442 280 P HA 0.036 nan 4.420 nan 0.000 0.263 280 P C -0.378 176.917 177.300 -0.007 0.000 1.195 280 P CA 0.406 63.508 63.100 0.003 0.000 0.762 280 P CB 0.820 32.498 31.700 -0.037 0.000 0.799 281 T N -0.340 114.200 114.554 -0.024 0.000 2.870 281 T HA 0.768 5.117 4.350 -0.000 0.000 0.277 281 T C 0.025 174.628 174.700 -0.162 0.000 1.000 281 T CA -0.657 61.413 62.100 -0.051 0.000 0.982 281 T CB 1.225 70.085 68.868 -0.015 0.000 1.249 281 T HN 0.405 nan 8.240 nan 0.000 0.589 282 T N -2.003 112.465 114.554 -0.142 0.000 2.930 282 T HA 0.459 4.809 4.350 -0.000 0.000 0.290 282 T C 0.416 174.992 174.700 -0.206 0.000 1.052 282 T CA -0.867 61.116 62.100 -0.195 0.000 1.017 282 T CB 0.870 69.726 68.868 -0.021 0.000 1.137 282 T HN 0.554 nan 8.240 nan 0.000 0.511 283 Y N 0.905 121.205 120.300 0.000 0.000 2.207 283 Y HA -0.124 4.426 4.550 -0.000 0.000 0.287 283 Y C 2.245 178.127 175.900 -0.030 0.000 1.156 283 Y CA 1.883 59.987 58.100 0.007 0.000 1.182 283 Y CB -0.477 38.020 38.460 0.063 0.000 0.979 283 Y HN 0.782 nan 8.280 nan 0.000 0.521 284 D N -2.724 117.710 120.400 0.058 0.000 2.289 284 D HA -0.089 4.551 4.640 -0.000 0.000 0.207 284 D C 0.282 176.367 176.300 -0.359 0.000 0.966 284 D CA 0.986 54.899 54.000 -0.145 0.000 0.868 284 D CB -0.258 40.408 40.800 -0.224 0.000 0.943 284 D HN 0.324 nan 8.370 nan 0.000 0.514 285 H N 0.189 119.276 119.070 0.029 0.000 2.336 285 H HA 0.194 4.750 4.556 -0.000 0.000 0.230 285 H C -1.743 173.557 175.328 -0.048 0.000 1.426 285 H CA -1.437 54.616 56.048 0.008 0.000 1.359 285 H CB 1.162 30.930 29.762 0.010 0.000 1.555 285 H HN 0.130 nan 8.280 nan 0.000 0.512 286 P HA -0.084 nan 4.420 nan 0.000 0.220 286 P C 0.720 177.828 177.300 -0.321 0.000 1.152 286 P CA 0.878 63.804 63.100 -0.289 0.000 0.812 286 P CB 0.516 31.999 31.700 -0.362 0.000 0.792 287 T N -1.847 112.623 114.554 -0.140 0.000 2.942 287 T HA 0.668 5.018 4.350 -0.000 0.000 0.289 287 T C -0.487 174.265 174.700 0.087 0.000 1.044 287 T CA -0.814 61.215 62.100 -0.119 0.000 1.023 287 T CB 1.752 70.527 68.868 -0.154 0.000 1.123 287 T HN 0.091 nan 8.240 nan 0.000 0.512 288 F N -1.547 118.413 119.950 0.017 0.000 2.668 288 F HA 0.847 5.374 4.527 -0.000 0.000 0.309 288 F C -0.642 175.150 175.800 -0.013 0.000 1.117 288 F CA -1.905 56.087 58.000 -0.013 0.000 0.951 288 F CB 0.818 39.787 39.000 -0.052 0.000 1.323 288 F HN 0.872 nan 8.300 nan 0.000 0.451 289 A N 1.388 124.304 122.820 0.159 0.000 2.363 289 A HA 0.701 5.021 4.320 -0.000 0.000 0.270 289 A C -1.032 176.558 177.584 0.010 0.000 1.121 289 A CA -0.578 51.483 52.037 0.040 0.000 0.800 289 A CB 0.738 19.755 19.000 0.029 0.000 1.052 289 A HN 0.895 nan 8.150 nan 0.000 0.493 290 V N 4.319 124.156 119.914 -0.128 0.000 2.482 290 V HA 0.334 4.454 4.120 -0.000 0.000 0.295 290 V C -0.136 175.944 176.094 -0.023 0.000 1.026 290 V CA -0.479 61.696 62.300 -0.207 0.000 0.856 290 V CB 0.905 32.377 31.823 -0.585 0.000 1.001 290 V HN 1.037 nan 8.190 nan 0.000 0.424 291 H N 4.264 123.290 119.070 -0.073 0.000 2.604 291 H HA -0.186 4.370 4.556 -0.000 0.000 0.321 291 H C 0.945 176.252 175.328 -0.036 0.000 1.132 291 H CA 1.056 57.072 56.048 -0.054 0.000 1.129 291 H CB -0.735 28.992 29.762 -0.058 0.000 1.526 291 H HN 1.037 nan 8.280 nan 0.000 0.415 292 D N -2.082 118.354 120.400 0.061 0.000 2.792 292 D HA -0.159 4.480 4.640 -0.000 0.000 0.192 292 D C 0.851 177.180 176.300 0.049 0.000 1.007 292 D CA 1.887 55.915 54.000 0.047 0.000 1.020 292 D CB -0.869 39.956 40.800 0.042 0.000 1.089 292 D HN 0.714 nan 8.370 nan 0.000 0.438 293 T N -1.821 112.775 114.554 0.071 0.000 2.949 293 T HA 0.656 5.005 4.350 -0.000 0.000 0.287 293 T C -0.234 174.521 174.700 0.092 0.000 1.034 293 T CA -0.914 61.236 62.100 0.083 0.000 1.018 293 T CB 2.513 71.448 68.868 0.112 0.000 1.135 293 T HN 0.009 nan 8.240 nan 0.000 0.532 294 L N 1.216 122.497 121.223 0.096 0.000 2.313 294 L HA 0.591 4.931 4.340 -0.000 0.000 0.283 294 L C -1.245 175.692 176.870 0.113 0.000 1.013 294 L CA -0.914 53.964 54.840 0.063 0.000 0.816 294 L CB 0.750 42.834 42.059 0.041 0.000 1.236 294 L HN 0.750 nan 8.230 nan 0.000 0.419 295 F N 4.145 123.846 119.950 -0.414 0.000 2.421 295 F HA 0.336 4.863 4.527 -0.000 0.000 0.337 295 F C -0.775 174.793 175.800 -0.387 0.000 1.105 295 F CA -0.647 57.068 58.000 -0.474 0.000 1.049 295 F CB 1.340 39.781 39.000 -0.931 0.000 1.139 295 F HN 0.394 nan 8.300 nan 0.000 0.479 296 Y N 3.425 123.638 120.300 -0.145 0.000 2.338 296 Y HA 0.413 4.962 4.550 -0.000 0.000 0.328 296 Y C -0.665 175.223 175.900 -0.020 0.000 0.965 296 Y CA -0.706 57.332 58.100 -0.103 0.000 1.208 296 Y CB 1.073 39.479 38.460 -0.091 0.000 1.132 296 Y HN 0.645 nan 8.280 nan 0.000 0.469 297 C N 6.261 125.518 119.300 -0.072 0.000 3.025 297 C HA 0.289 4.748 4.460 -0.000 0.000 0.240 297 C C -0.352 174.591 174.990 -0.078 0.000 2.061 297 C CA -0.819 58.228 59.018 0.048 0.000 1.571 297 C CB -1.088 26.771 27.740 0.199 0.000 3.075 297 C HN 0.633 nan 8.230 nan 0.000 0.479 298 V N 2.711 122.487 119.914 -0.230 0.000 2.529 298 V HA 0.349 4.469 4.120 -0.000 0.000 0.292 298 V C 1.036 177.035 176.094 -0.160 0.000 1.028 298 V CA 0.401 62.526 62.300 -0.292 0.000 1.074 298 V CB 0.416 32.005 31.823 -0.390 0.000 0.958 298 V HN 0.686 nan 8.190 nan 0.000 0.481 299 A N 4.637 127.336 122.820 -0.201 0.000 2.386 299 A HA 0.348 4.668 4.320 -0.000 0.000 0.248 299 A C 1.069 178.590 177.584 -0.104 0.000 1.082 299 A CA 0.265 52.225 52.037 -0.128 0.000 0.789 299 A CB -0.223 18.707 19.000 -0.117 0.000 1.025 299 A HN 1.149 nan 8.150 nan 0.000 0.490 300 N N 0.421 119.099 118.700 -0.037 0.000 2.758 300 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 300 N C 0.793 176.395 175.510 0.154 0.000 1.076 300 N CA 0.780 53.851 53.050 0.036 0.000 0.696 300 N CB -0.773 37.754 38.487 0.067 0.000 0.979 300 N HN 0.776 nan 8.380 nan 0.000 0.550 301 M N -0.005 119.672 119.600 0.128 0.000 2.159 301 M HA -0.109 4.370 4.480 -0.000 0.000 0.263 301 M C -1.058 175.367 176.300 0.210 0.000 1.063 301 M CA 1.737 57.166 55.300 0.216 0.000 1.110 301 M CB -0.612 32.087 32.600 0.166 0.000 1.374 301 M HN 0.164 nan 8.290 nan 0.000 0.411 302 P HA -0.150 nan 4.420 nan 0.000 0.220 302 P C 0.687 178.082 177.300 0.158 0.000 1.144 302 P CA 1.582 64.758 63.100 0.127 0.000 0.800 302 P CB -0.197 31.561 31.700 0.098 0.000 0.772 303 A N -0.344 122.601 122.820 0.208 0.000 2.168 303 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 303 A C 2.118 179.840 177.584 0.230 0.000 1.152 303 A CA 1.526 53.709 52.037 0.243 0.000 0.716 303 A CB -1.152 18.011 19.000 0.272 0.000 0.794 303 A HN 0.330 nan 8.150 nan 0.000 0.465 304 S N -0.500 115.293 115.700 0.155 0.000 2.562 304 S HA 0.114 4.584 4.470 -0.000 0.000 0.221 304 S C 0.615 175.189 174.600 -0.044 0.000 0.975 304 S CA 0.614 58.807 58.200 -0.011 0.000 0.918 304 S CB -0.466 62.759 63.200 0.041 0.000 0.772 304 S HN 0.876 nan 8.310 nan 0.000 0.531 305 V N -1.355 118.574 119.914 0.024 0.000 2.446 305 V HA 0.473 4.592 4.120 -0.000 0.000 0.257 305 V C -2.085 174.035 176.094 0.043 0.000 1.036 305 V CA -1.822 60.481 62.300 0.005 0.000 1.196 305 V CB 0.425 32.257 31.823 0.014 0.000 1.446 305 V HN 0.027 nan 8.190 nan 0.000 0.558 306 P HA -0.157 nan 4.420 nan 0.000 0.218 306 P C 1.557 178.930 177.300 0.122 0.000 1.149 306 P CA 1.438 64.604 63.100 0.110 0.000 0.817 306 P CB 0.515 32.292 31.700 0.128 0.000 0.785 307 K N 0.123 120.572 120.400 0.080 0.000 2.057 307 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 307 K C 1.897 178.585 176.600 0.147 0.000 1.049 307 K CA 2.039 58.392 56.287 0.111 0.000 0.931 307 K CB -1.108 31.406 32.500 0.022 0.000 0.714 307 K HN 0.011 nan 8.250 nan 0.000 0.440 308 T N -0.196 114.409 114.554 0.085 0.000 2.809 308 T HA -0.077 4.272 4.350 -0.000 0.000 0.260 308 T C 1.923 176.712 174.700 0.149 0.000 1.039 308 T CA 1.432 63.582 62.100 0.084 0.000 1.141 308 T CB -0.325 68.567 68.868 0.040 0.000 0.869 308 T HN 0.425 nan 8.240 nan 0.000 0.437 309 S N 1.425 117.207 115.700 0.138 0.000 2.387 309 S HA -0.088 4.382 4.470 -0.000 0.000 0.226 309 S C 2.216 176.907 174.600 0.151 0.000 1.026 309 S CA 1.053 59.337 58.200 0.139 0.000 0.972 309 S CB -1.085 62.193 63.200 0.130 0.000 0.814 309 S HN 0.380 nan 8.310 nan 0.000 0.477 310 T N 1.489 116.141 114.554 0.163 0.000 2.665 310 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 310 T C 1.425 176.154 174.700 0.049 0.000 1.035 310 T CA 1.880 64.044 62.100 0.107 0.000 1.151 310 T CB -0.548 68.377 68.868 0.095 0.000 0.862 310 T HN 0.509 nan 8.240 nan 0.000 0.438 311 Y N 1.019 121.347 120.300 0.046 0.000 2.220 311 Y HA 0.130 4.679 4.550 -0.000 0.000 0.291 311 Y C 2.643 178.560 175.900 0.028 0.000 1.129 311 Y CA 0.542 58.662 58.100 0.033 0.000 1.161 311 Y CB -0.772 37.701 38.460 0.023 0.000 0.997 311 Y HN 0.189 nan 8.280 nan 0.000 0.522 312 A N -0.305 122.631 122.820 0.194 0.000 1.902 312 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 312 A C 2.167 179.794 177.584 0.071 0.000 1.181 312 A CA 1.716 53.824 52.037 0.119 0.000 0.623 312 A CB -1.042 18.022 19.000 0.106 0.000 0.818 312 A HN 0.404 nan 8.150 nan 0.000 0.443 313 L N 0.379 121.636 121.223 0.057 0.000 2.005 313 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 313 L C 2.811 179.627 176.870 -0.090 0.000 1.072 313 L CA 3.009 57.840 54.840 -0.015 0.000 0.744 313 L CB -1.057 41.012 42.059 0.017 0.000 0.895 313 L HN 0.570 nan 8.230 nan 0.000 0.433 314 T N -3.049 111.465 114.554 -0.067 0.000 2.867 314 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 314 T C 1.740 176.410 174.700 -0.050 0.000 1.057 314 T CA 1.224 63.270 62.100 -0.091 0.000 1.136 314 T CB -0.710 68.094 68.868 -0.106 0.000 0.874 314 T HN 0.334 nan 8.240 nan 0.000 0.466 315 N N 2.539 121.235 118.700 -0.006 0.000 2.223 315 N HA 0.056 4.796 4.740 -0.000 0.000 0.185 315 N C 2.138 177.655 175.510 0.013 0.000 1.016 315 N CA 1.452 54.515 53.050 0.021 0.000 0.863 315 N CB -0.764 37.759 38.487 0.059 0.000 0.983 315 N HN 0.656 nan 8.380 nan 0.000 0.429 316 A N 0.512 123.332 122.820 0.000 0.000 1.897 316 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 316 A C 2.338 179.951 177.584 0.048 0.000 1.181 316 A CA 1.924 53.972 52.037 0.019 0.000 0.620 316 A CB -1.007 17.991 19.000 -0.004 0.000 0.821 316 A HN 0.479 nan 8.150 nan 0.000 0.443 317 T N -2.972 111.546 114.554 -0.060 0.000 2.951 317 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 317 T C 1.880 176.663 174.700 0.138 0.000 1.073 317 T CA 1.315 63.410 62.100 -0.008 0.000 1.134 317 T CB -0.425 68.249 68.868 -0.324 0.000 0.884 317 T HN 0.303 nan 8.240 nan 0.000 0.479 318 M N 2.001 121.628 119.600 0.046 0.000 2.088 318 M HA -0.068 4.412 4.480 -0.000 0.000 0.256 318 M C -0.735 175.572 176.300 0.012 0.000 1.071 318 M CA 2.291 57.611 55.300 0.033 0.000 1.097 318 M CB -0.833 31.770 32.600 0.006 0.000 1.315 318 M HN 0.218 nan 8.290 nan 0.000 0.406 319 P HA -0.161 nan 4.420 nan 0.000 0.218 319 P C 0.800 177.964 177.300 -0.227 0.000 1.149 319 P CA 1.659 64.649 63.100 -0.183 0.000 0.817 319 P CB -0.413 31.101 31.700 -0.310 0.000 0.785 320 Y N -0.307 120.039 120.300 0.076 0.000 2.220 320 Y HA -0.104 4.446 4.550 -0.000 0.000 0.291 320 Y C 2.701 178.645 175.900 0.073 0.000 1.129 320 Y CA 0.610 58.771 58.100 0.101 0.000 1.161 320 Y CB -1.621 36.979 38.460 0.233 0.000 0.997 320 Y HN -0.278 nan 8.280 nan 0.000 0.522 321 V N 0.432 120.513 119.914 0.279 0.000 2.282 321 V HA -0.328 3.792 4.120 -0.000 0.000 0.249 321 V C 2.273 178.378 176.094 0.017 0.000 1.057 321 V CA 1.918 64.312 62.300 0.157 0.000 1.032 321 V CB -0.754 31.154 31.823 0.141 0.000 0.645 321 V HN 0.410 nan 8.190 nan 0.000 0.447 322 L N -0.726 120.498 121.223 0.001 0.000 2.056 322 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 322 L C 2.556 179.397 176.870 -0.049 0.000 1.078 322 L CA 1.711 56.527 54.840 -0.040 0.000 0.749 322 L CB -0.583 41.463 42.059 -0.022 0.000 0.901 322 L HN 0.385 nan 8.230 nan 0.000 0.433 323 E N 0.382 120.581 120.200 -0.002 0.000 2.077 323 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 323 E C 2.393 179.026 176.600 0.056 0.000 0.989 323 E CA 0.975 57.420 56.400 0.075 0.000 0.800 323 E CB 0.027 29.778 29.700 0.085 0.000 0.746 323 E HN 0.412 nan 8.360 nan 0.000 0.452 324 L N 0.186 121.403 121.223 -0.010 0.000 1.989 324 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 324 L C 2.643 179.454 176.870 -0.098 0.000 1.071 324 L CA 1.299 56.108 54.840 -0.052 0.000 0.749 324 L CB -0.559 41.428 42.059 -0.120 0.000 0.890 324 L HN 0.202 nan 8.230 nan 0.000 0.431 325 A N -0.459 122.243 122.820 -0.197 0.000 1.933 325 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 325 A C 1.883 179.284 177.584 -0.305 0.000 1.175 325 A CA 2.014 53.803 52.037 -0.412 0.000 0.628 325 A CB -0.467 18.054 19.000 -0.799 0.000 0.814 325 A HN 0.382 nan 8.150 nan 0.000 0.444 326 D N -1.477 118.795 120.400 -0.213 0.000 2.194 326 D HA -0.041 4.598 4.640 -0.000 0.000 0.204 326 D C 1.204 177.284 176.300 -0.366 0.000 0.964 326 D CA 1.079 54.938 54.000 -0.236 0.000 0.846 326 D CB -0.140 40.332 40.800 -0.547 0.000 0.962 326 D HN 0.639 nan 8.370 nan 0.000 0.490 327 H N -1.252 117.814 119.070 -0.006 0.000 3.170 327 H HA 0.379 4.934 4.556 -0.000 0.000 0.264 327 H C 1.173 176.456 175.328 -0.075 0.000 1.113 327 H CA 0.546 56.571 56.048 -0.038 0.000 1.194 327 H CB 1.000 30.730 29.762 -0.054 0.000 1.553 327 H HN 0.058 nan 8.280 nan 0.000 0.538 328 G N 1.693 110.508 108.800 0.025 0.000 2.880 328 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.617 328 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.617 328 G C 1.049 175.917 174.900 -0.053 0.000 1.493 328 G CA 0.002 45.094 45.100 -0.013 0.000 0.916 328 G HN 0.462 nan 8.290 nan 0.000 0.553 329 W N 1.284 122.535 121.300 -0.082 0.000 2.353 329 W HA -0.031 4.629 4.660 -0.000 0.000 0.319 329 W C 1.413 177.865 176.519 -0.112 0.000 1.207 329 W CA 0.986 58.258 57.345 -0.122 0.000 1.291 329 W CB -0.737 28.629 29.460 -0.157 0.000 1.159 329 W HN 0.870 nan 8.180 nan 0.000 0.478 330 R N 1.566 121.282 120.500 -1.306 0.000 2.590 330 R HA 0.428 4.768 4.340 -0.000 0.000 0.274 330 R C 0.569 176.571 176.300 -0.497 0.000 1.061 330 R CA 0.684 56.187 56.100 -0.996 0.000 1.081 330 R CB 0.911 30.409 30.300 -1.337 0.000 0.984 330 R HN 0.364 nan 8.270 nan 0.000 0.448 331 A N 1.762 124.399 122.820 -0.304 0.000 1.372 331 A HA -0.305 4.014 4.320 -0.000 0.000 0.212 331 A C 1.823 179.310 177.584 -0.161 0.000 0.540 331 A CA 0.925 52.835 52.037 -0.212 0.000 1.116 331 A CB -2.317 16.567 19.000 -0.194 0.000 1.461 331 A HN 1.086 nan 8.150 nan 0.000 0.720 332 A N -0.942 121.817 122.820 -0.100 0.000 1.873 332 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 332 A C 2.293 179.863 177.584 -0.023 0.000 1.193 332 A CA 2.683 54.703 52.037 -0.028 0.000 0.629 332 A CB -1.459 17.560 19.000 0.031 0.000 0.826 332 A HN 1.539 nan 8.150 nan 0.000 0.447 333 C N -1.687 117.600 119.300 -0.021 0.000 2.435 333 C HA 0.006 4.466 4.460 -0.000 0.000 0.279 333 C C 2.811 177.788 174.990 -0.021 0.000 1.321 333 C CA 1.069 60.092 59.018 0.009 0.000 1.752 333 C CB -1.357 26.424 27.740 0.069 0.000 1.959 333 C HN 0.649 nan 8.230 nan 0.000 0.500 334 R N 0.632 121.088 120.500 -0.073 0.000 2.073 334 R HA -0.086 4.253 4.340 -0.000 0.000 0.229 334 R C 2.405 178.667 176.300 -0.063 0.000 1.120 334 R CA 1.438 57.494 56.100 -0.074 0.000 0.967 334 R CB -0.243 29.991 30.300 -0.109 0.000 0.862 334 R HN 0.400 nan 8.270 nan 0.000 0.436 335 S N 0.417 116.066 115.700 -0.084 0.000 2.383 335 S HA -0.105 4.364 4.470 -0.000 0.000 0.229 335 S C 0.692 175.273 174.600 -0.032 0.000 1.030 335 S CA 1.014 59.166 58.200 -0.080 0.000 1.002 335 S CB -0.101 63.021 63.200 -0.129 0.000 0.829 335 S HN 0.240 nan 8.310 nan 0.000 0.467 336 N N 0.430 119.129 118.700 -0.002 0.000 2.682 336 N HA 0.280 5.020 4.740 -0.000 0.000 0.252 336 N C -2.323 173.225 175.510 0.062 0.000 1.081 336 N CA -2.175 50.904 53.050 0.047 0.000 0.844 336 N CB 1.469 40.011 38.487 0.091 0.000 1.167 336 N HN -0.048 nan 8.380 nan 0.000 0.523 337 P HA -0.153 nan 4.420 nan 0.000 0.217 337 P C 0.953 178.288 177.300 0.058 0.000 1.148 337 P CA 0.997 64.124 63.100 0.044 0.000 0.828 337 P CB 0.376 32.097 31.700 0.036 0.000 0.783 338 A N 0.191 123.064 122.820 0.089 0.000 1.873 338 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 338 A C 2.401 180.011 177.584 0.043 0.000 1.186 338 A CA 1.174 53.263 52.037 0.086 0.000 0.616 338 A CB -1.599 17.497 19.000 0.160 0.000 0.823 338 A HN 0.126 nan 8.150 nan 0.000 0.442 339 L N -0.705 120.571 121.223 0.089 0.000 2.079 339 L HA -0.234 4.105 4.340 -0.000 0.000 0.210 339 L C 2.984 179.870 176.870 0.026 0.000 1.081 339 L CA 1.392 56.255 54.840 0.038 0.000 0.752 339 L CB -0.492 41.636 42.059 0.114 0.000 0.896 339 L HN 0.478 nan 8.230 nan 0.000 0.433 340 A N -0.526 122.319 122.820 0.042 0.000 1.933 340 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 340 A C 2.168 179.772 177.584 0.033 0.000 1.175 340 A CA 1.386 53.448 52.037 0.041 0.000 0.628 340 A CB -0.346 18.677 19.000 0.040 0.000 0.814 340 A HN 0.270 nan 8.150 nan 0.000 0.444 341 K N -0.543 119.874 120.400 0.029 0.000 2.360 341 K HA -0.108 4.212 4.320 -0.000 0.000 0.201 341 K C 1.845 178.459 176.600 0.022 0.000 1.046 341 K CA 1.041 57.343 56.287 0.025 0.000 0.945 341 K CB -0.475 32.039 32.500 0.024 0.000 0.750 341 K HN 0.515 nan 8.250 nan 0.000 0.464 342 G N 0.722 109.536 108.800 0.024 0.000 2.623 342 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.214 342 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.214 342 G C 0.689 175.604 174.900 0.025 0.000 1.138 342 G CA -0.341 44.782 45.100 0.038 0.000 0.794 342 G HN 0.139 nan 8.290 nan 0.000 0.535 343 L N 1.766 122.994 121.223 0.009 0.000 2.628 343 L HA 0.026 4.365 4.340 -0.000 0.000 0.274 343 L C 1.073 177.929 176.870 -0.024 0.000 1.209 343 L CA -0.118 54.709 54.840 -0.020 0.000 0.930 343 L CB 1.127 43.185 42.059 -0.001 0.000 1.183 343 L HN 0.129 nan 8.230 nan 0.000 0.492 344 S N 0.554 116.225 115.700 -0.049 0.000 2.741 344 S HA 0.141 4.611 4.470 -0.000 0.000 0.245 344 S C 0.293 174.864 174.600 -0.049 0.000 1.083 344 S CA -0.047 58.130 58.200 -0.038 0.000 0.873 344 S CB 1.065 64.243 63.200 -0.037 0.000 0.814 344 S HN 0.684 nan 8.310 nan 0.000 0.476 345 T N 1.489 115.994 114.554 -0.080 0.000 2.993 345 T HA 0.428 4.778 4.350 -0.000 0.000 0.312 345 T C -1.930 172.708 174.700 -0.103 0.000 1.115 345 T CA -0.393 61.659 62.100 -0.079 0.000 1.027 345 T CB 1.599 70.420 68.868 -0.078 0.000 1.116 345 T HN 0.342 nan 8.240 nan 0.000 0.464 346 H N 2.494 121.435 119.070 -0.214 0.000 3.179 346 H HA 0.186 4.742 4.556 -0.000 0.000 0.331 346 H C -0.746 174.489 175.328 -0.154 0.000 1.013 346 H CA -0.345 55.532 56.048 -0.284 0.000 1.430 346 H CB 0.896 30.428 29.762 -0.383 0.000 1.895 346 H HN 0.887 nan 8.280 nan 0.000 0.468 347 E N 3.297 123.204 120.200 -0.488 0.000 2.197 347 E HA -0.267 4.083 4.350 -0.000 0.000 0.184 347 E C 1.046 177.548 176.600 -0.162 0.000 1.439 347 E CA 0.990 57.186 56.400 -0.340 0.000 0.688 347 E CB -1.191 28.220 29.700 -0.483 0.000 1.090 347 E HN 1.123 nan 8.360 nan 0.000 0.341 348 G N -0.906 107.832 108.800 -0.103 0.000 2.284 348 G HA2 -0.368 3.591 3.960 -0.000 0.000 0.261 348 G HA3 -0.368 3.591 3.960 -0.000 0.000 0.261 348 G C 0.390 175.258 174.900 -0.053 0.000 0.997 348 G CA 0.275 45.336 45.100 -0.065 0.000 0.621 348 G HN 1.046 nan 8.290 nan 0.000 0.534 349 A N 0.050 122.836 122.820 -0.056 0.000 2.363 349 A HA 0.736 5.056 4.320 -0.000 0.000 0.270 349 A C -0.012 177.560 177.584 -0.020 0.000 1.121 349 A CA 0.024 52.048 52.037 -0.023 0.000 0.800 349 A CB 1.024 20.027 19.000 0.004 0.000 1.052 349 A HN 1.479 nan 8.150 nan 0.000 0.493 350 L N 3.227 124.442 121.223 -0.013 0.000 2.264 350 L HA 0.510 4.849 4.340 -0.000 0.000 0.289 350 L C -0.018 176.851 176.870 -0.001 0.000 1.044 350 L CA 0.102 54.934 54.840 -0.013 0.000 0.807 350 L CB 0.808 42.859 42.059 -0.014 0.000 1.192 350 L HN 0.662 nan 8.230 nan 0.000 0.425 351 L N 3.366 124.587 121.223 -0.003 0.000 2.728 351 L HA 0.347 4.687 4.340 -0.000 0.000 0.238 351 L C 0.615 177.490 176.870 0.009 0.000 1.143 351 L CA 0.076 54.920 54.840 0.008 0.000 0.937 351 L CB 0.121 42.184 42.059 0.008 0.000 1.225 351 L HN 0.683 nan 8.230 nan 0.000 0.507 352 S N -0.122 115.581 115.700 0.006 0.000 2.474 352 S HA 0.215 4.685 4.470 -0.000 0.000 0.321 352 S C 0.829 175.436 174.600 0.012 0.000 1.080 352 S CA -0.565 57.641 58.200 0.010 0.000 1.106 352 S CB 1.718 64.923 63.200 0.008 0.000 0.984 352 S HN 0.293 nan 8.310 nan 0.000 0.464 353 E N 3.847 124.056 120.200 0.015 0.000 2.047 353 E HA -0.111 4.238 4.350 -0.000 0.000 0.191 353 E C 2.636 179.246 176.600 0.017 0.000 0.987 353 E CA 1.335 57.744 56.400 0.016 0.000 0.799 353 E CB -0.136 29.574 29.700 0.017 0.000 0.752 353 E HN 0.786 nan 8.360 nan 0.000 0.449 354 R N 0.378 120.890 120.500 0.020 0.000 2.117 354 R HA -0.148 4.192 4.340 -0.000 0.000 0.243 354 R C 2.296 178.609 176.300 0.022 0.000 1.143 354 R CA 1.820 57.933 56.100 0.022 0.000 0.968 354 R CB -1.595 28.722 30.300 0.028 0.000 0.863 354 R HN 0.122 nan 8.270 nan 0.000 0.444 355 V N 0.310 120.236 119.914 0.020 0.000 2.283 355 V HA -0.088 4.032 4.120 -0.000 0.000 0.243 355 V C 2.999 179.100 176.094 0.013 0.000 1.039 355 V CA 1.670 63.981 62.300 0.018 0.000 1.016 355 V CB -0.816 31.015 31.823 0.015 0.000 0.650 355 V HN 0.761 nan 8.190 nan 0.000 0.449 356 A N 0.045 122.871 122.820 0.010 0.000 1.849 356 A HA -0.278 4.041 4.320 -0.000 0.000 0.217 356 A C 2.395 179.984 177.584 0.008 0.000 1.202 356 A CA 2.927 54.968 52.037 0.007 0.000 0.629 356 A CB -1.348 17.656 19.000 0.006 0.000 0.834 356 A HN 0.503 nan 8.150 nan 0.000 0.447 357 T N 0.283 114.843 114.554 0.010 0.000 2.597 357 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 357 T C 1.563 176.269 174.700 0.011 0.000 1.053 357 T CA 1.911 64.017 62.100 0.010 0.000 1.165 357 T CB -0.691 68.184 68.868 0.012 0.000 0.863 357 T HN 0.495 nan 8.240 nan 0.000 0.427 358 D N 0.651 121.059 120.400 0.013 0.000 2.182 358 D HA -0.002 4.637 4.640 -0.000 0.000 0.201 358 D C 1.205 177.512 176.300 0.012 0.000 0.986 358 D CA 0.614 54.623 54.000 0.014 0.000 0.847 358 D CB -0.230 40.581 40.800 0.019 0.000 0.942 358 D HN 0.274 nan 8.370 nan 0.000 0.467 359 L N 0.106 121.335 121.223 0.011 0.000 3.035 359 L HA 0.263 4.603 4.340 -0.000 0.000 0.232 359 L C 1.135 178.007 176.870 0.005 0.000 1.341 359 L CA -0.274 54.571 54.840 0.008 0.000 1.177 359 L CB -0.703 41.361 42.059 0.007 0.000 1.555 359 L HN 0.133 nan 8.230 nan 0.000 0.473 360 G N -0.219 108.584 108.800 0.005 0.000 2.622 360 G HA2 -0.474 3.486 3.960 -0.000 0.000 0.307 360 G HA3 -0.474 3.486 3.960 -0.000 0.000 0.307 360 G C 0.813 175.714 174.900 0.002 0.000 1.226 360 G CA 0.851 45.953 45.100 0.003 0.000 0.997 360 G HN 0.357 nan 8.290 nan 0.000 0.551 361 V N 0.136 120.050 119.914 -0.000 0.000 2.251 361 V HA 0.160 4.279 4.120 -0.000 0.000 0.233 361 V C 0.907 177.001 176.094 -0.001 0.000 1.041 361 V CA 3.946 66.245 62.300 -0.001 0.000 1.000 361 V CB -1.954 29.867 31.823 -0.003 0.000 0.643 361 V HN 0.653 nan 8.190 nan 0.000 0.460 362 P HA -0.267 nan 4.420 nan 0.000 0.234 362 P C 0.511 177.810 177.300 -0.003 0.000 1.067 362 P CA 3.963 67.059 63.100 -0.006 0.000 1.034 362 P CB -0.631 31.063 31.700 -0.010 0.000 0.739 363 F N -5.201 114.749 119.950 0.000 0.000 2.184 363 F HA 0.032 4.559 4.527 -0.000 0.000 0.319 363 F C 0.584 176.388 175.800 0.005 0.000 1.284 363 F CA -1.196 56.807 58.000 0.004 0.000 0.914 363 F CB -2.283 36.720 39.000 0.004 0.000 4.125 363 F HN 0.014 nan 8.300 nan 0.000 0.146 364 T N 1.650 116.210 114.554 0.009 0.000 2.734 364 T HA 0.501 4.851 4.350 -0.000 0.000 0.314 364 T C -0.293 174.416 174.700 0.016 0.000 1.057 364 T CA 0.767 62.874 62.100 0.012 0.000 1.047 364 T CB 1.031 69.908 68.868 0.015 0.000 0.991 364 T HN 0.950 nan 8.240 nan 0.000 0.540 365 E N 1.202 121.415 120.200 0.021 0.000 2.343 365 E HA 0.299 4.649 4.350 -0.000 0.000 0.260 365 E C -2.089 174.532 176.600 0.035 0.000 0.908 365 E CA -1.630 54.787 56.400 0.029 0.000 0.814 365 E CB 1.626 31.348 29.700 0.037 0.000 1.302 365 E HN 0.226 nan 8.360 nan 0.000 0.408 366 P HA -0.239 nan 4.420 nan 0.000 0.218 366 P C -0.524 176.799 177.300 0.038 0.000 1.165 366 P CA 1.896 65.014 63.100 0.030 0.000 0.922 366 P CB 0.222 31.939 31.700 0.027 0.000 0.794 367 A N -2.649 120.200 122.820 0.048 0.000 0.709 367 A HA 0.392 4.712 4.320 -0.000 0.000 0.220 367 A C 0.413 178.028 177.584 0.052 0.000 0.369 367 A CA 0.101 52.174 52.037 0.060 0.000 0.505 367 A CB -0.949 18.083 19.000 0.053 0.000 0.902 367 A HN 0.328 nan 8.150 nan 0.000 0.367 368 S N -1.038 114.700 115.700 0.064 0.000 2.518 368 S HA 0.192 4.662 4.470 -0.000 0.000 0.174 368 S C 1.579 176.225 174.600 0.076 0.000 0.802 368 S CA 1.116 59.347 58.200 0.051 0.000 1.700 368 S CB -1.197 62.027 63.200 0.040 0.000 1.216 368 S HN 2.096 nan 8.310 nan 0.000 0.574 369 V N 1.947 121.930 119.914 0.114 0.000 3.140 369 V HA 0.379 4.499 4.120 -0.000 0.000 0.269 369 V C 1.302 177.494 176.094 0.164 0.000 1.149 369 V CA 1.706 64.120 62.300 0.189 0.000 1.162 369 V CB -0.749 31.224 31.823 0.250 0.000 0.756 369 V HN 0.601 nan 8.190 nan 0.000 0.523 370 L N 1.501 122.773 121.223 0.081 0.000 2.923 370 L HA 0.618 4.958 4.340 -0.000 0.000 0.231 370 L C 1.199 178.054 176.870 -0.026 0.000 1.300 370 L CA -0.166 54.666 54.840 -0.013 0.000 1.184 370 L CB -0.516 41.531 42.059 -0.020 0.000 1.511 370 L HN 0.347 nan 8.230 nan 0.000 0.448 371 A N 0.000 122.816 122.820 -0.007 0.000 2.254 371 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 371 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 371 A CB 0.000 19.004 19.000 0.007 0.000 0.831 371 A HN 0.000 nan 8.150 nan 0.000 0.486