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 2vhv_1_B 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 GAVLVDIAIN 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 0.000 176.338 176.300 0.064 0.000 1.140 1 M CA 0.000 55.366 55.300 0.110 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 R N 0.990 121.494 120.500 0.007 0.000 2.265 2 R HA 0.724 5.063 4.340 -0.001 0.000 0.319 2 R C -1.323 174.940 176.300 -0.061 0.000 1.006 2 R CA -0.719 55.372 56.100 -0.016 0.000 0.880 2 R CB 1.824 32.117 30.300 -0.012 0.000 1.077 2 R HN 0.477 nan 8.270 nan 0.000 0.454 3 V N 2.513 122.382 119.914 -0.076 0.000 2.409 3 V HA 0.521 4.640 4.120 -0.001 0.000 0.291 3 V C 0.415 176.437 176.094 -0.120 0.000 1.020 3 V CA -0.783 61.453 62.300 -0.107 0.000 0.848 3 V CB 1.739 33.493 31.823 -0.115 0.000 0.990 3 V HN 0.941 nan 8.190 nan 0.000 0.430 4 G N 4.241 112.949 108.800 -0.152 0.000 2.416 4 G HA2 0.756 4.715 3.960 -0.001 0.000 0.329 4 G HA3 0.756 4.715 3.960 -0.001 0.000 0.329 4 G C -1.232 173.523 174.900 -0.241 0.000 1.173 4 G CA -0.492 44.492 45.100 -0.194 0.000 0.929 4 G HN 0.549 nan 8.290 nan 0.000 0.475 5 I N 3.615 124.042 120.570 -0.238 0.000 2.476 5 I HA 0.319 4.489 4.170 -0.001 0.000 0.281 5 I C -2.174 173.823 176.117 -0.200 0.000 1.040 5 I CA -1.965 59.198 61.300 -0.228 0.000 1.094 5 I CB 2.555 40.424 38.000 -0.218 0.000 1.219 5 I HN 0.264 nan 8.210 nan 0.000 0.450 6 P HA 0.227 nan 4.420 nan 0.000 0.276 6 P C -0.326 176.962 177.300 -0.019 0.000 1.252 6 P CA -0.365 62.669 63.100 -0.110 0.000 0.802 6 P CB 0.555 32.178 31.700 -0.129 0.000 1.035 7 T N 1.863 116.440 114.554 0.037 0.000 2.916 7 T HA 0.063 4.412 4.350 -0.001 0.000 0.303 7 T C 0.465 175.208 174.700 0.071 0.000 1.025 7 T CA -0.059 62.078 62.100 0.063 0.000 1.142 7 T CB -0.073 68.839 68.868 0.073 0.000 0.947 7 T HN 0.318 nan 8.240 nan 0.000 0.544 8 E N 2.014 122.251 120.200 0.061 0.000 2.392 8 E HA 0.102 4.452 4.350 -0.001 0.000 0.264 8 E C 1.131 177.752 176.600 0.034 0.000 1.024 8 E CA 0.160 56.593 56.400 0.056 0.000 0.903 8 E CB 0.996 30.722 29.700 0.043 0.000 0.963 8 E HN 0.860 nan 8.360 nan 0.000 0.432 9 T N -1.254 113.323 114.554 0.039 0.000 2.986 9 T HA 0.137 4.487 4.350 -0.001 0.000 0.264 9 T C 0.720 175.414 174.700 -0.011 0.000 0.964 9 T CA -0.360 61.749 62.100 0.016 0.000 0.895 9 T CB 0.518 69.411 68.868 0.041 0.000 1.163 9 T HN 0.094 nan 8.240 nan 0.000 0.517 10 K N 2.263 122.661 120.400 -0.003 0.000 2.402 10 K HA 0.088 4.407 4.320 -0.001 0.000 0.265 10 K C 0.232 176.800 176.600 -0.053 0.000 0.978 10 K CA -0.059 56.220 56.287 -0.013 0.000 0.913 10 K CB 0.121 32.629 32.500 0.014 0.000 0.954 10 K HN 0.288 nan 8.250 nan 0.000 0.511 11 N N 1.425 120.103 118.700 -0.037 0.000 2.359 11 N HA -0.119 4.620 4.740 -0.001 0.000 0.261 11 N C -0.563 174.887 175.510 -0.100 0.000 1.267 11 N CA 0.643 53.664 53.050 -0.049 0.000 0.864 11 N CB -0.047 38.439 38.487 -0.002 0.000 1.063 11 N HN 0.502 nan 8.380 nan 0.000 0.474 12 N N 0.095 118.655 118.700 -0.234 0.000 2.686 12 N HA -0.274 4.465 4.740 -0.001 0.000 0.249 12 N C -1.268 173.818 175.510 -0.706 0.000 1.082 12 N CA 0.738 53.459 53.050 -0.548 0.000 0.725 12 N CB -0.625 37.766 38.487 -0.159 0.000 1.009 12 N HN 0.614 nan 8.380 nan 0.000 0.545 13 E N 0.093 120.008 120.200 -0.476 0.000 1.932 13 E HA 0.157 4.506 4.350 -0.001 0.000 0.275 13 E C -0.154 176.258 176.600 -0.312 0.000 1.159 13 E CA 0.049 56.289 56.400 -0.266 0.000 0.905 13 E CB -0.272 29.378 29.700 -0.083 0.000 1.059 13 E HN 0.344 nan 8.360 nan 0.000 0.400 14 F N 2.480 122.444 119.950 0.023 0.000 2.765 14 F HA 0.250 4.776 4.527 -0.001 0.000 0.302 14 F C 1.236 177.048 175.800 0.022 0.000 1.111 14 F CA -0.301 57.706 58.000 0.012 0.000 1.359 14 F CB 0.302 39.291 39.000 -0.018 0.000 1.097 14 F HN 0.116 nan 8.300 nan 0.000 0.577 15 R N 0.036 120.631 120.500 0.159 0.000 2.580 15 R HA 0.542 4.881 4.340 -0.001 0.000 0.267 15 R C -0.758 175.600 176.300 0.097 0.000 1.125 15 R CA -0.457 55.711 56.100 0.114 0.000 1.188 15 R CB 1.484 31.849 30.300 0.109 0.000 1.155 15 R HN -0.048 nan 8.270 nan 0.000 0.586 16 V N -0.445 119.512 119.914 0.071 0.000 3.114 16 V HA 0.477 4.596 4.120 -0.001 0.000 0.308 16 V C -0.447 175.678 176.094 0.053 0.000 1.168 16 V CA -0.302 62.047 62.300 0.081 0.000 1.015 16 V CB 2.145 34.053 31.823 0.142 0.000 1.050 16 V HN 0.874 nan 8.190 nan 0.000 0.433 17 A N 4.763 127.610 122.820 0.045 0.000 2.275 17 A HA 0.560 4.879 4.320 -0.001 0.000 0.212 17 A C 0.338 177.932 177.584 0.017 0.000 1.201 17 A CA 0.564 52.622 52.037 0.035 0.000 0.843 17 A CB -0.257 18.762 19.000 0.031 0.000 0.873 17 A HN 0.804 nan 8.150 nan 0.000 0.492 18 I N -0.864 119.726 120.570 0.034 0.000 2.918 18 I HA 0.394 4.563 4.170 -0.001 0.000 0.301 18 I C -0.658 175.558 176.117 0.166 0.000 1.312 18 I CA -0.385 60.947 61.300 0.053 0.000 1.007 18 I CB 2.452 40.449 38.000 -0.006 0.000 1.281 18 I HN 0.139 nan 8.210 nan 0.000 0.440 19 T N 1.790 116.437 114.554 0.156 0.000 2.924 19 T HA 0.542 4.891 4.350 -0.001 0.000 0.291 19 T C -2.339 172.536 174.700 0.293 0.000 1.045 19 T CA -1.867 60.350 62.100 0.195 0.000 1.015 19 T CB 1.787 70.686 68.868 0.052 0.000 1.103 19 T HN 0.269 nan 8.240 nan 0.000 0.496 20 P HA -0.232 nan 4.420 nan 0.000 0.219 20 P C 1.729 179.130 177.300 0.168 0.000 1.161 20 P CA 2.272 65.516 63.100 0.240 0.000 0.909 20 P CB -0.344 31.426 31.700 0.117 0.000 0.793 21 A N -0.698 122.206 122.820 0.142 0.000 1.940 21 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 21 A C 2.500 180.143 177.584 0.098 0.000 1.176 21 A CA 2.228 54.330 52.037 0.109 0.000 0.631 21 A CB -1.807 17.257 19.000 0.107 0.000 0.814 21 A HN 0.326 nan 8.150 nan 0.000 0.446 22 G N -0.952 107.913 108.800 0.107 0.000 2.403 22 G HA2 -0.011 3.949 3.960 -0.001 0.000 0.216 22 G HA3 -0.011 3.949 3.960 -0.001 0.000 0.216 22 G C 1.478 176.421 174.900 0.071 0.000 1.154 22 G CA 1.032 46.182 45.100 0.083 0.000 0.784 22 G HN 0.303 nan 8.290 nan 0.000 0.538 23 V N 1.559 121.525 119.914 0.088 0.000 2.295 23 V HA -0.137 3.982 4.120 -0.001 0.000 0.246 23 V C 3.322 179.454 176.094 0.064 0.000 1.049 23 V CA 2.063 64.400 62.300 0.063 0.000 1.024 23 V CB -0.768 31.111 31.823 0.092 0.000 0.648 23 V HN 0.449 nan 8.190 nan 0.000 0.447 24 A N -0.266 122.601 122.820 0.078 0.000 1.972 24 A HA -0.239 4.080 4.320 -0.001 0.000 0.219 24 A C 2.174 179.788 177.584 0.050 0.000 1.169 24 A CA 2.033 54.107 52.037 0.061 0.000 0.635 24 A CB -0.429 18.608 19.000 0.062 0.000 0.810 24 A HN 0.566 nan 8.150 nan 0.000 0.446 25 E N 0.182 120.415 120.200 0.055 0.000 2.072 25 E HA -0.049 4.301 4.350 -0.001 0.000 0.190 25 E C 1.836 178.472 176.600 0.059 0.000 0.982 25 E CA 0.862 57.292 56.400 0.049 0.000 0.803 25 E CB -0.407 29.322 29.700 0.049 0.000 0.755 25 E HN 0.572 nan 8.360 nan 0.000 0.453 26 L N 0.507 121.775 121.223 0.075 0.000 1.990 26 L HA -0.228 4.111 4.340 -0.001 0.000 0.213 26 L C 2.652 179.586 176.870 0.106 0.000 1.072 26 L CA 2.113 57.028 54.840 0.126 0.000 0.755 26 L CB -1.119 40.993 42.059 0.088 0.000 0.889 26 L HN 0.370 nan 8.230 nan 0.000 0.432 27 T N -2.991 111.598 114.554 0.058 0.000 2.915 27 T HA -0.227 4.122 4.350 -0.001 0.000 0.269 27 T C 1.954 176.652 174.700 -0.003 0.000 1.071 27 T CA 0.834 62.950 62.100 0.026 0.000 1.132 27 T CB -0.310 68.573 68.868 0.025 0.000 0.878 27 T HN 0.238 nan 8.240 nan 0.000 0.479 28 R N 1.114 121.617 120.500 0.004 0.000 2.096 28 R HA 0.075 4.414 4.340 -0.001 0.000 0.235 28 R C 2.118 178.390 176.300 -0.046 0.000 1.127 28 R CA 0.916 57.009 56.100 -0.012 0.000 0.968 28 R CB -0.046 30.256 30.300 0.002 0.000 0.861 28 R HN 0.369 nan 8.270 nan 0.000 0.440 29 R N -0.378 120.085 120.500 -0.062 0.000 2.363 29 R HA 0.090 4.429 4.340 -0.001 0.000 0.236 29 R C 0.399 176.493 176.300 -0.342 0.000 0.966 29 R CA 0.503 56.511 56.100 -0.152 0.000 1.100 29 R CB 0.446 30.691 30.300 -0.092 0.000 1.125 29 R HN 0.386 nan 8.270 nan 0.000 0.514 30 G N 1.660 110.321 108.800 -0.230 0.000 2.295 30 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.287 30 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.287 30 G C -0.546 174.162 174.900 -0.320 0.000 1.055 30 G CA 0.239 45.200 45.100 -0.232 0.000 0.922 30 G HN 0.550 nan 8.290 nan 0.000 0.503 31 H N -0.898 118.155 119.070 -0.028 0.000 2.573 31 H HA 0.595 5.150 4.556 -0.001 0.000 0.351 31 H C 0.091 175.403 175.328 -0.027 0.000 1.163 31 H CA -0.625 55.405 56.048 -0.031 0.000 1.205 31 H CB 1.549 31.288 29.762 -0.038 0.000 1.605 31 H HN 0.311 nan 8.280 nan 0.000 0.525 32 E N 2.184 122.454 120.200 0.116 0.000 2.115 32 E HA 0.308 4.657 4.350 -0.001 0.000 0.282 32 E C -1.263 175.344 176.600 0.013 0.000 0.987 32 E CA -0.631 55.795 56.400 0.042 0.000 0.797 32 E CB 0.689 30.405 29.700 0.026 0.000 1.086 32 E HN 0.265 nan 8.360 nan 0.000 0.397 33 V N 6.475 126.384 119.914 -0.009 0.000 2.370 33 V HA 0.315 4.434 4.120 -0.001 0.000 0.283 33 V C -0.414 175.634 176.094 -0.077 0.000 1.023 33 V CA -0.711 61.556 62.300 -0.054 0.000 0.857 33 V CB 0.912 32.697 31.823 -0.064 0.000 0.985 33 V HN 0.600 nan 8.190 nan 0.000 0.443 34 L N 6.735 127.899 121.223 -0.098 0.000 2.322 34 L HA 0.672 5.011 4.340 -0.001 0.000 0.281 34 L C -0.487 176.290 176.870 -0.154 0.000 1.014 34 L CA -0.080 54.699 54.840 -0.102 0.000 0.815 34 L CB 1.606 43.624 42.059 -0.069 0.000 1.247 34 L HN 0.443 nan 8.230 nan 0.000 0.421 35 I N 2.172 122.646 120.570 -0.160 0.000 2.478 35 I HA 0.248 4.417 4.170 -0.001 0.000 0.287 35 I C -0.222 175.836 176.117 -0.098 0.000 1.042 35 I CA -0.594 60.580 61.300 -0.210 0.000 1.067 35 I CB 1.996 39.727 38.000 -0.448 0.000 1.233 35 I HN 0.656 nan 8.210 nan 0.000 0.431 36 Q N 4.462 124.224 119.800 -0.064 0.000 2.283 36 Q HA 0.199 4.538 4.340 -0.001 0.000 0.301 36 Q C 0.204 176.228 176.000 0.039 0.000 1.063 36 Q CA -0.219 55.584 55.803 0.001 0.000 0.952 36 Q CB 0.870 29.619 28.738 0.017 0.000 1.166 36 Q HN 0.765 nan 8.270 nan 0.000 0.381 37 A N 3.490 126.342 122.820 0.054 0.000 2.546 37 A HA 0.373 4.692 4.320 -0.001 0.000 0.243 37 A C 1.241 178.880 177.584 0.092 0.000 1.063 37 A CA 0.655 52.740 52.037 0.080 0.000 0.757 37 A CB -0.444 18.595 19.000 0.064 0.000 0.991 37 A HN 1.334 nan 8.150 nan 0.000 0.503 38 G N 0.991 109.861 108.800 0.118 0.000 2.225 38 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.254 38 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.254 38 G C 1.288 176.271 174.900 0.138 0.000 0.988 38 G CA 1.091 46.258 45.100 0.111 0.000 0.625 38 G HN 2.045 nan 8.290 nan 0.000 0.527 39 A N 0.193 123.109 122.820 0.162 0.000 2.032 39 A HA 0.322 4.642 4.320 -0.001 0.000 0.221 39 A C 2.474 180.190 177.584 0.221 0.000 1.165 39 A CA 2.338 54.472 52.037 0.163 0.000 0.645 39 A CB -0.516 18.552 19.000 0.113 0.000 0.807 39 A HN 1.711 nan 8.150 nan 0.000 0.453 40 G N -1.670 107.302 108.800 0.287 0.000 3.159 40 G HA2 0.227 4.186 3.960 -0.001 0.000 0.232 40 G HA3 0.227 4.186 3.960 -0.001 0.000 0.232 40 G C 0.999 175.929 174.900 0.050 0.000 1.116 40 G CA 0.455 45.661 45.100 0.178 0.000 0.767 40 G HN 0.565 nan 8.290 nan 0.000 0.547 41 E N 0.509 120.755 120.200 0.076 0.000 2.153 41 E HA -0.052 4.298 4.350 -0.001 0.000 0.194 41 E C 2.604 179.235 176.600 0.051 0.000 0.988 41 E CA 0.722 57.148 56.400 0.044 0.000 0.811 41 E CB -0.026 29.709 29.700 0.058 0.000 0.746 41 E HN 0.368 nan 8.360 nan 0.000 0.466 42 G N 0.268 109.145 108.800 0.128 0.000 2.432 42 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.219 42 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.219 42 G C 1.508 176.443 174.900 0.058 0.000 1.135 42 G CA 0.596 45.798 45.100 0.170 0.000 0.767 42 G HN 0.137 nan 8.290 nan 0.000 0.550 43 S N 0.167 115.904 115.700 0.061 0.000 2.605 43 S HA 0.447 4.916 4.470 -0.001 0.000 0.217 43 S C 1.501 176.106 174.600 0.009 0.000 0.958 43 S CA 0.682 58.898 58.200 0.027 0.000 0.919 43 S CB 0.071 63.268 63.200 -0.005 0.000 0.780 43 S HN 1.255 nan 8.310 nan 0.000 0.507 44 A N 0.808 123.618 122.820 -0.018 0.000 2.860 44 A HA -0.202 4.117 4.320 -0.001 0.000 0.267 44 A C 0.218 177.765 177.584 -0.062 0.000 1.421 44 A CA 0.588 52.605 52.037 -0.033 0.000 0.831 44 A CB -2.385 16.602 19.000 -0.021 0.000 1.041 44 A HN 0.524 nan 8.150 nan 0.000 0.623 45 I N 2.113 122.606 120.570 -0.129 0.000 2.297 45 I HA 0.292 4.461 4.170 -0.001 0.000 0.291 45 I C 1.286 177.217 176.117 -0.310 0.000 1.033 45 I CA 0.316 61.437 61.300 -0.298 0.000 1.253 45 I CB 1.221 38.877 38.000 -0.574 0.000 1.396 45 I HN 0.507 nan 8.210 nan 0.000 0.476 46 T N 0.489 114.913 114.554 -0.217 0.000 2.766 46 T HA 0.075 4.424 4.350 -0.001 0.000 0.295 46 T C 0.896 175.537 174.700 -0.098 0.000 1.024 46 T CA -0.534 61.497 62.100 -0.116 0.000 1.018 46 T CB 1.055 69.887 68.868 -0.060 0.000 1.002 46 T HN 0.452 nan 8.240 nan 0.000 0.532 47 D N 0.902 121.322 120.400 0.033 0.000 2.117 47 D HA -0.057 4.583 4.640 -0.001 0.000 0.197 47 D C 2.390 178.756 176.300 0.110 0.000 0.987 47 D CA 1.729 55.808 54.000 0.132 0.000 0.829 47 D CB -0.877 39.989 40.800 0.109 0.000 0.961 47 D HN 0.747 nan 8.370 nan 0.000 0.460 48 A N 1.350 124.199 122.820 0.048 0.000 1.883 48 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 48 A C 1.875 179.480 177.584 0.035 0.000 1.186 48 A CA 1.988 54.049 52.037 0.039 0.000 0.624 48 A CB -0.575 18.435 19.000 0.017 0.000 0.822 48 A HN 0.063 nan 8.150 nan 0.000 0.444 49 D N -0.830 119.556 120.400 -0.023 0.000 2.116 49 D HA -0.154 4.485 4.640 -0.001 0.000 0.193 49 D C 1.742 178.058 176.300 0.027 0.000 0.998 49 D CA 1.200 55.169 54.000 -0.053 0.000 0.836 49 D CB -0.496 40.206 40.800 -0.164 0.000 0.951 49 D HN 0.611 nan 8.370 nan 0.000 0.449 50 F N 0.858 120.822 119.950 0.023 0.000 2.102 50 F HA -0.176 4.351 4.527 -0.001 0.000 0.298 50 F C 2.561 178.372 175.800 0.017 0.000 1.105 50 F CA 0.750 58.762 58.000 0.019 0.000 1.239 50 F CB 0.028 39.037 39.000 0.015 0.000 0.991 50 F HN -0.116 nan 8.300 nan 0.000 0.474 51 K N 0.699 121.229 120.400 0.216 0.000 2.009 51 K HA -0.216 4.104 4.320 -0.001 0.000 0.210 51 K C 2.175 178.831 176.600 0.093 0.000 1.049 51 K CA 1.376 57.736 56.287 0.121 0.000 0.929 51 K CB -0.377 32.175 32.500 0.087 0.000 0.714 51 K HN 0.179 nan 8.250 nan 0.000 0.440 52 A N 0.737 123.607 122.820 0.083 0.000 1.948 52 A HA -0.169 4.151 4.320 -0.001 0.000 0.220 52 A C 2.269 179.894 177.584 0.069 0.000 1.177 52 A CA 2.090 54.164 52.037 0.062 0.000 0.636 52 A CB -0.883 18.144 19.000 0.046 0.000 0.815 52 A HN 0.499 nan 8.150 nan 0.000 0.449 53 A N -2.302 120.578 122.820 0.100 0.000 2.119 53 A HA 0.375 4.694 4.320 -0.001 0.000 0.217 53 A C 1.777 179.408 177.584 0.079 0.000 1.153 53 A CA 1.581 53.679 52.037 0.101 0.000 0.692 53 A CB -0.607 18.486 19.000 0.154 0.000 0.799 53 A HN 1.879 nan 8.150 nan 0.000 0.458 54 G N -2.931 105.913 108.800 0.072 0.000 2.173 54 G HA2 0.275 4.234 3.960 -0.001 0.000 0.142 54 G HA3 0.275 4.234 3.960 -0.001 0.000 0.142 54 G C 0.195 175.114 174.900 0.032 0.000 1.019 54 G CA 0.021 45.148 45.100 0.046 0.000 0.699 54 G HN 1.331 nan 8.290 nan 0.000 0.495 55 A N -0.023 122.820 122.820 0.037 0.000 2.316 55 A HA 0.756 5.075 4.320 -0.001 0.000 0.284 55 A C 0.400 177.984 177.584 0.001 0.000 1.115 55 A CA 0.062 52.092 52.037 -0.010 0.000 0.812 55 A CB 0.752 19.711 19.000 -0.068 0.000 1.064 55 A HN 0.530 nan 8.150 nan 0.000 0.489 56 Q N 2.019 121.806 119.800 -0.021 0.000 2.377 56 Q HA 0.334 4.674 4.340 -0.001 0.000 0.249 56 Q C -1.134 174.856 176.000 -0.017 0.000 1.005 56 Q CA -0.434 55.363 55.803 -0.010 0.000 0.912 56 Q CB 0.327 29.058 28.738 -0.012 0.000 1.223 56 Q HN 0.615 nan 8.270 nan 0.000 0.459 57 L N 5.869 127.097 121.223 0.008 0.000 2.325 57 L HA 0.212 4.551 4.340 -0.001 0.000 0.284 57 L C 0.053 176.933 176.870 0.016 0.000 1.089 57 L CA 0.066 54.917 54.840 0.017 0.000 0.836 57 L CB 0.290 42.381 42.059 0.054 0.000 1.184 57 L HN 0.508 nan 8.230 nan 0.000 0.444 58 V N 1.279 121.196 119.914 0.006 0.000 2.612 58 V HA 0.749 4.869 4.120 -0.001 0.000 0.301 58 V C 1.053 177.162 176.094 0.025 0.000 1.046 58 V CA -0.191 62.117 62.300 0.013 0.000 0.946 58 V CB 1.545 33.371 31.823 0.006 0.000 1.003 58 V HN 0.754 nan 8.190 nan 0.000 0.459 59 G N 2.736 111.553 108.800 0.029 0.000 2.511 59 G HA2 0.205 4.164 3.960 -0.001 0.000 0.217 59 G HA3 0.205 4.164 3.960 -0.001 0.000 0.217 59 G C 0.638 175.562 174.900 0.040 0.000 1.133 59 G CA 0.905 46.026 45.100 0.035 0.000 0.792 59 G HN 1.242 nan 8.290 nan 0.000 0.539 60 T N -3.756 110.824 114.554 0.044 0.000 2.893 60 T HA 0.674 5.023 4.350 -0.001 0.000 0.291 60 T C 1.076 175.823 174.700 0.078 0.000 1.028 60 T CA 0.102 62.236 62.100 0.057 0.000 0.995 60 T CB 2.073 70.973 68.868 0.053 0.000 1.051 60 T HN 0.125 nan 8.240 nan 0.000 0.470 61 A N 1.694 124.578 122.820 0.106 0.000 1.898 61 A HA -0.011 4.308 4.320 -0.001 0.000 0.216 61 A C 1.675 179.422 177.584 0.271 0.000 1.181 61 A CA 1.788 53.934 52.037 0.183 0.000 0.620 61 A CB -1.059 18.061 19.000 0.201 0.000 0.819 61 A HN 0.902 nan 8.150 nan 0.000 0.442 62 D N -0.821 119.686 120.400 0.179 0.000 2.218 62 D HA -0.159 4.481 4.640 -0.001 0.000 0.204 62 D C 1.977 178.377 176.300 0.167 0.000 0.976 62 D CA 1.425 55.522 54.000 0.162 0.000 0.853 62 D CB -0.225 40.620 40.800 0.075 0.000 0.939 62 D HN 0.709 nan 8.370 nan 0.000 0.481 63 Q N 0.364 120.237 119.800 0.123 0.000 2.049 63 Q HA -0.103 4.236 4.340 -0.001 0.000 0.198 63 Q C 1.977 178.027 176.000 0.083 0.000 0.971 63 Q CA 0.861 56.717 55.803 0.088 0.000 0.833 63 Q CB 0.103 28.874 28.738 0.055 0.000 0.896 63 Q HN 0.121 nan 8.270 nan 0.000 0.434 64 V N 0.078 120.032 119.914 0.067 0.000 2.231 64 V HA -0.301 3.818 4.120 -0.001 0.000 0.248 64 V C 1.816 177.909 176.094 -0.001 0.000 1.054 64 V CA 2.255 64.545 62.300 -0.016 0.000 1.015 64 V CB -0.860 30.902 31.823 -0.102 0.000 0.638 64 V HN 0.539 nan 8.190 nan 0.000 0.444 65 W N -0.054 121.244 121.300 -0.002 0.000 2.321 65 W HA -0.209 4.450 4.660 -0.001 0.000 0.306 65 W C 2.621 179.141 176.519 0.002 0.000 1.217 65 W CA 1.908 59.253 57.345 0.000 0.000 1.257 65 W CB -0.585 28.879 29.460 0.006 0.000 1.145 65 W HN 0.226 nan 8.180 nan 0.000 0.509 66 A N -0.409 122.552 122.820 0.235 0.000 1.929 66 A HA -0.153 4.167 4.320 -0.001 0.000 0.216 66 A C 1.621 179.259 177.584 0.090 0.000 1.176 66 A CA 1.951 54.074 52.037 0.143 0.000 0.628 66 A CB -0.648 18.417 19.000 0.108 0.000 0.816 66 A HN 0.143 nan 8.150 nan 0.000 0.444 67 D N 0.274 120.713 120.400 0.064 0.000 2.120 67 D HA 0.172 4.811 4.640 -0.001 0.000 0.202 67 D C 1.221 177.530 176.300 0.014 0.000 0.972 67 D CA 1.120 55.139 54.000 0.032 0.000 0.837 67 D CB -0.607 40.204 40.800 0.018 0.000 0.989 67 D HN 0.364 nan 8.370 nan 0.000 0.469 68 A N 1.374 124.187 122.820 -0.011 0.000 2.548 68 A HA -0.018 4.301 4.320 -0.001 0.000 0.247 68 A C 0.799 178.366 177.584 -0.027 0.000 1.067 68 A CA 0.142 52.150 52.037 -0.048 0.000 0.757 68 A CB 0.238 19.166 19.000 -0.121 0.000 0.996 68 A HN -0.016 nan 8.150 nan 0.000 0.504 69 D N 1.306 121.689 120.400 -0.029 0.000 2.144 69 D HA -0.003 4.636 4.640 -0.001 0.000 0.207 69 D C 0.675 176.952 176.300 -0.038 0.000 0.970 69 D CA 0.902 54.891 54.000 -0.018 0.000 0.853 69 D CB -0.028 40.768 40.800 -0.006 0.000 1.007 69 D HN 0.507 nan 8.370 nan 0.000 0.469 70 L N 1.671 122.854 121.223 -0.067 0.000 2.264 70 L HA 0.363 4.702 4.340 -0.001 0.000 0.289 70 L C -0.971 175.836 176.870 -0.106 0.000 1.044 70 L CA -0.483 54.309 54.840 -0.079 0.000 0.807 70 L CB 1.279 43.279 42.059 -0.099 0.000 1.192 70 L HN -0.077 nan 8.230 nan 0.000 0.425 71 L N 5.911 127.061 121.223 -0.121 0.000 2.313 71 L HA 0.483 4.822 4.340 -0.001 0.000 0.283 71 L C -1.086 175.685 176.870 -0.166 0.000 1.013 71 L CA -0.342 54.362 54.840 -0.226 0.000 0.816 71 L CB 1.395 43.208 42.059 -0.410 0.000 1.236 71 L HN 0.562 nan 8.230 nan 0.000 0.419 72 L N 6.046 127.168 121.223 -0.168 0.000 2.276 72 L HA 0.523 4.862 4.340 -0.001 0.000 0.286 72 L C -0.311 176.474 176.870 -0.141 0.000 1.024 72 L CA -0.435 54.353 54.840 -0.085 0.000 0.826 72 L CB 1.243 43.295 42.059 -0.011 0.000 1.211 72 L HN 0.651 nan 8.230 nan 0.000 0.422 73 K N 1.507 121.813 120.400 -0.156 0.000 2.352 73 K HA 0.516 4.836 4.320 -0.001 0.000 0.240 73 K C 0.267 176.839 176.600 -0.047 0.000 1.017 73 K CA -0.819 55.407 56.287 -0.102 0.000 0.851 73 K CB 2.763 35.211 32.500 -0.088 0.000 1.261 73 K HN 0.173 nan 8.250 nan 0.000 0.451 74 V N 0.431 120.383 119.914 0.064 0.000 2.436 74 V HA 0.039 4.159 4.120 -0.001 0.000 0.240 74 V C 0.627 176.876 176.094 0.258 0.000 1.040 74 V CA 1.014 63.439 62.300 0.209 0.000 1.052 74 V CB -0.040 31.908 31.823 0.208 0.000 0.707 74 V HN 0.547 nan 8.190 nan 0.000 0.469 75 K N 1.094 121.603 120.400 0.181 0.000 2.267 75 K HA 0.315 4.635 4.320 -0.001 0.000 0.236 75 K C 0.110 176.791 176.600 0.134 0.000 1.030 75 K CA -0.540 55.866 56.287 0.199 0.000 0.930 75 K CB 0.763 33.359 32.500 0.160 0.000 1.182 75 K HN 0.388 nan 8.250 nan 0.000 0.474 76 E N 1.560 121.851 120.200 0.151 0.000 2.408 76 E HA 0.166 4.516 4.350 -0.001 0.000 0.259 76 E C -2.412 174.285 176.600 0.161 0.000 1.110 76 E CA -1.606 54.869 56.400 0.124 0.000 0.929 76 E CB -0.336 29.447 29.700 0.138 0.000 0.971 76 E HN 0.119 nan 8.360 nan 0.000 0.438 77 P HA 0.171 nan 4.420 nan 0.000 0.271 77 P C -0.338 177.124 177.300 0.270 0.000 1.218 77 P CA -0.008 63.236 63.100 0.240 0.000 0.780 77 P CB 0.428 32.263 31.700 0.226 0.000 0.901 78 I N -1.178 119.471 120.570 0.133 0.000 3.217 78 I HA 0.695 4.864 4.170 -0.001 0.000 0.308 78 I C 1.397 177.231 176.117 -0.472 0.000 1.091 78 I CA -1.163 60.105 61.300 -0.052 0.000 1.013 78 I CB 0.804 38.771 38.000 -0.054 0.000 1.250 78 I HN 0.230 nan 8.210 nan 0.000 0.496 79 A N 1.788 124.195 122.820 -0.688 0.000 1.896 79 A HA -0.223 4.097 4.320 -0.001 0.000 0.220 79 A C 2.168 179.388 177.584 -0.607 0.000 1.206 79 A CA 2.811 54.275 52.037 -0.955 0.000 0.647 79 A CB -1.457 17.252 19.000 -0.485 0.000 0.828 79 A HN 1.052 nan 8.150 nan 0.000 0.455 80 A N -1.104 121.524 122.820 -0.321 0.000 2.235 80 A HA 0.057 4.377 4.320 -0.001 0.000 0.208 80 A C 1.656 179.134 177.584 -0.177 0.000 1.172 80 A CA 1.098 53.018 52.037 -0.194 0.000 0.786 80 A CB -0.325 18.601 19.000 -0.124 0.000 0.804 80 A HN 0.683 nan 8.150 nan 0.000 0.479 81 E N -1.532 118.555 120.200 -0.188 0.000 2.431 81 E HA -0.007 4.342 4.350 -0.001 0.000 0.200 81 E C 0.853 177.335 176.600 -0.197 0.000 0.995 81 E CA -0.061 56.201 56.400 -0.230 0.000 0.915 81 E CB -0.104 29.529 29.700 -0.113 0.000 0.930 81 E HN 0.646 nan 8.360 nan 0.000 0.496 82 Y N 1.179 121.335 120.300 -0.240 0.000 2.193 82 Y HA -0.118 4.432 4.550 -0.001 0.000 0.285 82 Y C 2.538 178.304 175.900 -0.224 0.000 1.166 82 Y CA 1.287 59.266 58.100 -0.203 0.000 1.181 82 Y CB -1.089 37.299 38.460 -0.121 0.000 0.976 82 Y HN 0.080 nan 8.280 nan 0.000 0.520 83 G N -0.989 107.777 108.800 -0.057 0.000 2.776 83 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.209 83 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.209 83 G C 1.791 176.576 174.900 -0.192 0.000 1.145 83 G CA 0.093 45.132 45.100 -0.103 0.000 0.791 83 G HN 0.307 nan 8.290 nan 0.000 0.530 84 R N -0.927 119.342 120.500 -0.385 0.000 2.237 84 R HA 0.270 4.609 4.340 -0.001 0.000 0.195 84 R C 0.356 176.425 176.300 -0.385 0.000 0.956 84 R CA -0.322 55.444 56.100 -0.556 0.000 1.029 84 R CB 0.036 29.545 30.300 -1.318 0.000 0.972 84 R HN 0.245 nan 8.270 nan 0.000 0.493 85 L N 2.450 123.465 121.223 -0.345 0.000 2.477 85 L HA 0.080 4.420 4.340 -0.001 0.000 0.272 85 L C 0.420 177.296 176.870 0.010 0.000 1.157 85 L CA 0.474 55.255 54.840 -0.097 0.000 0.889 85 L CB 0.265 42.262 42.059 -0.103 0.000 1.158 85 L HN 0.048 nan 8.230 nan 0.000 0.473 86 R N 1.480 122.039 120.500 0.099 0.000 2.843 86 R HA 0.472 4.812 4.340 -0.001 0.000 0.232 86 R C -0.515 175.858 176.300 0.122 0.000 1.305 86 R CA -1.023 55.139 56.100 0.103 0.000 1.096 86 R CB 1.072 31.445 30.300 0.121 0.000 1.455 86 R HN 0.555 nan 8.270 nan 0.000 0.520 87 H N -0.730 118.355 119.070 0.025 0.000 2.463 87 H HA 0.203 4.758 4.556 -0.001 0.000 0.332 87 H C 0.529 175.882 175.328 0.041 0.000 1.127 87 H CA 0.785 56.844 56.048 0.018 0.000 1.238 87 H CB 1.539 31.303 29.762 0.005 0.000 1.478 87 H HN 0.843 nan 8.280 nan 0.000 0.499 88 G N 3.570 112.086 108.800 -0.473 0.000 2.162 88 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.260 88 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.260 88 G C 0.228 175.080 174.900 -0.080 0.000 0.976 88 G CA 0.563 45.507 45.100 -0.261 0.000 0.655 88 G HN 0.710 nan 8.290 nan 0.000 0.533 89 Q N -0.238 119.527 119.800 -0.058 0.000 2.256 89 Q HA 0.666 5.005 4.340 -0.001 0.000 0.257 89 Q C -0.069 175.895 176.000 -0.061 0.000 0.936 89 Q CA -0.972 54.821 55.803 -0.017 0.000 0.903 89 Q CB 0.783 29.550 28.738 0.049 0.000 1.263 89 Q HN 0.386 nan 8.270 nan 0.000 0.440 90 I N 4.468 125.000 120.570 -0.063 0.000 2.304 90 I HA 0.168 4.337 4.170 -0.001 0.000 0.291 90 I C -0.533 175.547 176.117 -0.062 0.000 1.018 90 I CA -0.610 60.628 61.300 -0.105 0.000 1.260 90 I CB 0.971 38.921 38.000 -0.083 0.000 1.390 90 I HN 0.469 nan 8.210 nan 0.000 0.475 91 L N 8.004 129.197 121.223 -0.050 0.000 2.275 91 L HA 0.499 4.839 4.340 -0.001 0.000 0.288 91 L C -1.289 175.600 176.870 0.032 0.000 1.046 91 L CA 0.049 54.879 54.840 -0.016 0.000 0.805 91 L CB 0.869 42.944 42.059 0.026 0.000 1.193 91 L HN 0.375 nan 8.230 nan 0.000 0.426 92 F N 5.093 124.908 119.950 -0.226 0.000 2.500 92 F HA 0.705 5.231 4.527 -0.001 0.000 0.349 92 F C -0.293 175.112 175.800 -0.658 0.000 1.127 92 F CA -0.140 57.672 58.000 -0.313 0.000 0.998 92 F CB 1.284 40.210 39.000 -0.124 0.000 1.237 92 F HN 0.637 nan 8.300 nan 0.000 0.439 93 T N 4.299 118.122 114.554 -1.219 0.000 2.677 93 T HA 0.429 4.778 4.350 -0.001 0.000 0.305 93 T C -1.343 172.575 174.700 -1.304 0.000 1.569 93 T CA -0.529 60.645 62.100 -1.543 0.000 0.984 93 T CB 0.272 68.811 68.868 -0.549 0.000 1.629 93 T HN 0.124 nan 8.240 nan 0.000 0.494 94 F N 2.119 121.694 119.950 -0.624 0.000 2.484 94 F HA 0.384 4.910 4.527 -0.001 0.000 0.360 94 F C 1.319 176.867 175.800 -0.419 0.000 1.101 94 F CA 0.022 57.787 58.000 -0.392 0.000 1.251 94 F CB 0.607 39.530 39.000 -0.130 0.000 1.132 94 F HN 0.359 nan 8.300 nan 0.000 0.570 95 L N 1.482 122.494 121.223 -0.352 0.000 2.641 95 L HA 0.089 4.429 4.340 -0.001 0.000 0.207 95 L C 0.209 177.002 176.870 -0.127 0.000 1.049 95 L CA -0.103 54.618 54.840 -0.198 0.000 0.866 95 L CB -0.076 41.908 42.059 -0.125 0.000 1.264 95 L HN 0.596 nan 8.230 nan 0.000 0.483 96 H N 0.805 119.923 119.070 0.079 0.000 2.677 96 H HA -0.155 4.401 4.556 -0.001 0.000 0.321 96 H C 1.140 176.488 175.328 0.033 0.000 1.171 96 H CA 0.578 56.656 56.048 0.050 0.000 1.139 96 H CB -1.876 27.907 29.762 0.035 0.000 1.515 96 H HN 0.315 nan 8.280 nan 0.000 0.423 97 L N -0.340 120.934 121.223 0.085 0.000 2.109 97 L HA -0.081 4.258 4.340 -0.001 0.000 0.207 97 L C 2.740 179.643 176.870 0.054 0.000 1.086 97 L CA 1.276 56.149 54.840 0.055 0.000 0.760 97 L CB -0.288 41.786 42.059 0.025 0.000 0.910 97 L HN 0.488 nan 8.230 nan 0.000 0.437 98 A N 0.177 123.031 122.820 0.057 0.000 2.093 98 A HA -0.189 4.130 4.320 -0.001 0.000 0.222 98 A C 2.313 179.922 177.584 0.041 0.000 1.162 98 A CA 1.939 54.002 52.037 0.043 0.000 0.655 98 A CB -0.501 18.523 19.000 0.040 0.000 0.805 98 A HN 0.448 nan 8.150 nan 0.000 0.461 99 A N -2.010 120.843 122.820 0.056 0.000 2.197 99 A HA 0.467 4.787 4.320 -0.001 0.000 0.210 99 A C 1.058 178.666 177.584 0.041 0.000 1.180 99 A CA 0.891 52.953 52.037 0.041 0.000 0.846 99 A CB 0.053 19.076 19.000 0.037 0.000 0.884 99 A HN 0.598 nan 8.150 nan 0.000 0.487 100 S N -1.039 114.692 115.700 0.052 0.000 2.733 100 S HA 0.487 4.956 4.470 -0.001 0.000 0.294 100 S C 0.454 175.077 174.600 0.037 0.000 1.149 100 S CA -0.612 57.618 58.200 0.050 0.000 1.034 100 S CB 1.301 64.545 63.200 0.073 0.000 1.015 100 S HN 0.338 nan 8.310 nan 0.000 0.486 101 R N 4.535 125.053 120.500 0.029 0.000 2.062 101 R HA 0.243 4.582 4.340 -0.001 0.000 0.229 101 R C 2.223 178.530 176.300 0.012 0.000 1.128 101 R CA 2.215 58.325 56.100 0.016 0.000 0.960 101 R CB -0.994 29.314 30.300 0.015 0.000 0.855 101 R HN 0.723 nan 8.270 nan 0.000 0.432 102 A N -0.172 122.673 122.820 0.041 0.000 1.986 102 A HA -0.224 4.095 4.320 -0.001 0.000 0.220 102 A C 2.597 180.196 177.584 0.025 0.000 1.171 102 A CA 1.782 53.864 52.037 0.076 0.000 0.640 102 A CB -1.325 17.762 19.000 0.144 0.000 0.811 102 A HN 0.607 nan 8.150 nan 0.000 0.451 103 C N -1.450 117.867 119.300 0.029 0.000 2.500 103 C HA -0.021 4.438 4.460 -0.001 0.000 0.279 103 C C 2.951 177.839 174.990 -0.170 0.000 1.288 103 C CA 1.803 60.773 59.018 -0.081 0.000 1.710 103 C CB -1.314 26.464 27.740 0.063 0.000 2.052 103 C HN 0.607 nan 8.230 nan 0.000 0.488 104 T N 0.626 115.134 114.554 -0.077 0.000 2.720 104 T HA -0.168 4.182 4.350 -0.001 0.000 0.268 104 T C 1.277 175.919 174.700 -0.097 0.000 1.037 104 T CA 2.118 64.177 62.100 -0.067 0.000 1.144 104 T CB -0.508 68.346 68.868 -0.023 0.000 0.864 104 T HN 0.542 nan 8.240 nan 0.000 0.444 105 D N 1.127 121.466 120.400 -0.103 0.000 2.123 105 D HA -0.042 4.597 4.640 -0.001 0.000 0.196 105 D C 2.316 178.515 176.300 -0.169 0.000 0.992 105 D CA 1.313 55.249 54.000 -0.106 0.000 0.833 105 D CB -0.479 40.275 40.800 -0.076 0.000 0.954 105 D HN 0.406 nan 8.370 nan 0.000 0.455 106 A N 0.200 122.833 122.820 -0.312 0.000 1.902 106 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 106 A C 2.361 179.788 177.584 -0.262 0.000 1.181 106 A CA 0.982 52.770 52.037 -0.415 0.000 0.623 106 A CB -0.755 17.648 19.000 -0.995 0.000 0.818 106 A HN 0.255 nan 8.150 nan 0.000 0.443 107 L N -0.746 120.346 121.223 -0.219 0.000 2.141 107 L HA -0.133 4.207 4.340 -0.001 0.000 0.209 107 L C 2.480 179.297 176.870 -0.089 0.000 1.094 107 L CA 0.758 55.522 54.840 -0.127 0.000 0.763 107 L CB -0.474 41.526 42.059 -0.098 0.000 0.908 107 L HN 0.361 nan 8.230 nan 0.000 0.437 108 L N -0.682 120.488 121.223 -0.090 0.000 2.072 108 L HA -0.147 4.193 4.340 -0.001 0.000 0.205 108 L C 2.146 178.977 176.870 -0.065 0.000 1.079 108 L CA 0.922 55.723 54.840 -0.065 0.000 0.752 108 L CB -0.467 41.559 42.059 -0.055 0.000 0.906 108 L HN 0.250 nan 8.230 nan 0.000 0.436 109 D N -0.499 119.853 120.400 -0.079 0.000 2.149 109 D HA -0.130 4.509 4.640 -0.001 0.000 0.201 109 D C 2.362 178.624 176.300 -0.063 0.000 0.972 109 D CA 1.616 55.574 54.000 -0.070 0.000 0.835 109 D CB 0.009 40.765 40.800 -0.073 0.000 0.966 109 D HN 0.283 nan 8.370 nan 0.000 0.476 110 S N -0.410 115.251 115.700 -0.065 0.000 2.461 110 S HA 0.104 4.573 4.470 -0.001 0.000 0.228 110 S C 1.793 176.396 174.600 0.006 0.000 1.005 110 S CA 1.029 59.207 58.200 -0.037 0.000 0.942 110 S CB -0.071 63.101 63.200 -0.046 0.000 0.776 110 S HN 0.301 nan 8.310 nan 0.000 0.514 111 G N 0.787 109.585 108.800 -0.002 0.000 2.176 111 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.252 111 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.252 111 G C 0.072 175.025 174.900 0.089 0.000 1.024 111 G CA 0.443 45.569 45.100 0.043 0.000 0.755 111 G HN 0.808 nan 8.290 nan 0.000 0.507 112 T N 0.706 115.275 114.554 0.025 0.000 2.913 112 T HA 0.515 4.864 4.350 -0.001 0.000 0.297 112 T C 1.035 175.697 174.700 -0.063 0.000 1.029 112 T CA 0.740 62.838 62.100 -0.005 0.000 1.104 112 T CB 0.366 69.242 68.868 0.014 0.000 0.964 112 T HN 0.322 nan 8.240 nan 0.000 0.532 113 T N 4.249 118.719 114.554 -0.141 0.000 2.799 113 T HA 0.421 4.770 4.350 -0.001 0.000 0.296 113 T C 0.015 174.557 174.700 -0.263 0.000 0.947 113 T CA -0.503 61.395 62.100 -0.337 0.000 1.141 113 T CB 0.210 68.626 68.868 -0.752 0.000 0.891 113 T HN 0.683 nan 8.240 nan 0.000 0.533 114 S N 3.288 118.852 115.700 -0.227 0.000 2.547 114 S HA 0.751 5.221 4.470 -0.001 0.000 0.281 114 S C -0.813 173.726 174.600 -0.101 0.000 1.118 114 S CA -1.004 57.118 58.200 -0.129 0.000 0.947 114 S CB 0.972 64.128 63.200 -0.074 0.000 1.053 114 S HN 0.575 nan 8.310 nan 0.000 0.482 115 I N 1.892 122.448 120.570 -0.024 0.000 2.646 115 I HA 0.740 4.910 4.170 -0.001 0.000 0.299 115 I C -0.085 176.088 176.117 0.093 0.000 1.036 115 I CA -1.221 60.117 61.300 0.063 0.000 1.074 115 I CB 2.208 40.261 38.000 0.089 0.000 1.258 115 I HN 0.896 nan 8.210 nan 0.000 0.430 116 A N 4.405 127.253 122.820 0.047 0.000 2.304 116 A HA 0.468 4.787 4.320 -0.001 0.000 0.314 116 A C 0.387 177.933 177.584 -0.063 0.000 1.187 116 A CA -0.477 51.503 52.037 -0.094 0.000 0.810 116 A CB 0.273 19.223 19.000 -0.083 0.000 1.183 116 A HN 0.853 nan 8.150 nan 0.000 0.487 117 Y N 1.171 121.215 120.300 -0.426 0.000 2.062 117 Y HA -0.352 4.197 4.550 -0.001 0.000 0.273 117 Y C 2.630 178.375 175.900 -0.257 0.000 1.206 117 Y CA 1.620 59.353 58.100 -0.611 0.000 1.125 117 Y CB 0.123 37.770 38.460 -1.356 0.000 0.951 117 Y HN 0.852 nan 8.280 nan 0.000 0.501 118 E N 0.485 120.750 120.200 0.109 0.000 2.482 118 E HA -0.111 4.239 4.350 -0.001 0.000 0.196 118 E C 1.266 177.940 176.600 0.124 0.000 1.047 118 E CA 1.538 58.081 56.400 0.238 0.000 0.869 118 E CB -0.511 29.411 29.700 0.371 0.000 0.836 118 E HN 0.540 nan 8.360 nan 0.000 0.520 119 T N -1.924 112.675 114.554 0.074 0.000 3.085 119 T HA 0.283 4.632 4.350 -0.001 0.000 0.264 119 T C 0.504 175.238 174.700 0.057 0.000 1.019 119 T CA -0.409 61.729 62.100 0.064 0.000 0.910 119 T CB 0.100 69.001 68.868 0.056 0.000 1.059 119 T HN -0.075 nan 8.240 nan 0.000 0.542 120 V N 2.423 122.361 119.914 0.040 0.000 2.479 120 V HA 0.342 4.462 4.120 -0.001 0.000 0.281 120 V C -0.036 176.069 176.094 0.018 0.000 1.031 120 V CA 0.022 62.331 62.300 0.015 0.000 1.038 120 V CB 0.736 32.496 31.823 -0.104 0.000 0.981 120 V HN 0.613 nan 8.190 nan 0.000 0.478 121 Q N 3.544 123.376 119.800 0.053 0.000 2.271 121 Q HA 0.446 4.786 4.340 -0.001 0.000 0.268 121 Q C -0.241 175.807 176.000 0.080 0.000 1.021 121 Q CA -0.624 55.215 55.803 0.060 0.000 0.802 121 Q CB 2.082 30.853 28.738 0.056 0.000 1.282 121 Q HN 0.881 nan 8.270 nan 0.000 0.431 122 T N -0.045 114.558 114.554 0.082 0.000 2.816 122 T HA 0.463 4.812 4.350 -0.001 0.000 0.282 122 T C 1.328 176.067 174.700 0.065 0.000 0.993 122 T CA 0.003 62.156 62.100 0.089 0.000 0.994 122 T CB 1.132 70.056 68.868 0.092 0.000 1.025 122 T HN 0.682 nan 8.240 nan 0.000 0.529 123 A N 1.315 124.170 122.820 0.058 0.000 1.948 123 A HA -0.149 4.171 4.320 -0.001 0.000 0.220 123 A C 1.832 179.439 177.584 0.039 0.000 1.177 123 A CA 1.910 53.974 52.037 0.045 0.000 0.636 123 A CB -1.143 17.880 19.000 0.038 0.000 0.815 123 A HN 0.980 nan 8.150 nan 0.000 0.449 124 D N -2.077 118.345 120.400 0.038 0.000 2.352 124 D HA 0.274 4.913 4.640 -0.001 0.000 0.232 124 D C 1.158 177.478 176.300 0.033 0.000 1.055 124 D CA 0.937 54.956 54.000 0.032 0.000 0.891 124 D CB -0.723 40.094 40.800 0.028 0.000 0.897 124 D HN 0.861 nan 8.370 nan 0.000 0.529 125 G N -0.659 108.164 108.800 0.038 0.000 2.176 125 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.253 125 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.253 125 G C 0.491 175.415 174.900 0.039 0.000 0.979 125 G CA 0.125 45.247 45.100 0.038 0.000 0.641 125 G HN 0.839 nan 8.290 nan 0.000 0.530 126 A N -0.060 122.785 122.820 0.041 0.000 2.371 126 A HA 0.715 5.034 4.320 -0.001 0.000 0.257 126 A C 0.446 178.058 177.584 0.048 0.000 1.089 126 A CA 0.030 52.092 52.037 0.042 0.000 0.794 126 A CB 0.399 19.422 19.000 0.039 0.000 1.029 126 A HN 0.901 nan 8.150 nan 0.000 0.488 127 L N 4.178 125.429 121.223 0.047 0.000 2.360 127 L HA 0.301 4.640 4.340 -0.001 0.000 0.265 127 L C -1.471 175.422 176.870 0.038 0.000 1.066 127 L CA -1.326 53.542 54.840 0.046 0.000 0.929 127 L CB 1.423 43.519 42.059 0.062 0.000 1.306 127 L HN 0.606 nan 8.230 nan 0.000 0.434 128 P HA -0.056 nan 4.420 nan 0.000 0.233 128 P C 1.188 178.477 177.300 -0.019 0.000 1.167 128 P CA 0.847 63.961 63.100 0.024 0.000 0.770 128 P CB 0.508 32.246 31.700 0.064 0.000 0.837 129 L N -1.655 119.520 121.223 -0.081 0.000 2.354 129 L HA 0.075 4.414 4.340 -0.001 0.000 0.212 129 L C 2.381 179.278 176.870 0.046 0.000 1.091 129 L CA 0.226 54.976 54.840 -0.149 0.000 0.828 129 L CB -0.753 41.077 42.059 -0.383 0.000 0.973 129 L HN -0.061 nan 8.230 nan 0.000 0.461 130 L N 0.821 122.136 121.223 0.154 0.000 2.109 130 L HA 0.042 4.381 4.340 -0.001 0.000 0.207 130 L C 2.660 179.616 176.870 0.145 0.000 1.086 130 L CA 1.652 56.648 54.840 0.261 0.000 0.760 130 L CB -0.620 41.572 42.059 0.222 0.000 0.910 130 L HN 0.131 nan 8.230 nan 0.000 0.437 131 A N 1.191 124.069 122.820 0.096 0.000 1.881 131 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 131 A C -0.067 177.566 177.584 0.082 0.000 1.215 131 A CA 2.514 54.598 52.037 0.078 0.000 0.648 131 A CB -2.389 16.648 19.000 0.062 0.000 0.832 131 A HN 0.520 nan 8.150 nan 0.000 0.455 132 P HA -0.080 nan 4.420 nan 0.000 0.229 132 P C 1.289 178.639 177.300 0.082 0.000 1.160 132 P CA 0.933 64.082 63.100 0.080 0.000 0.777 132 P CB -0.091 31.652 31.700 0.071 0.000 0.814 133 M N -0.724 118.930 119.600 0.090 0.000 2.357 133 M HA 0.025 4.505 4.480 -0.001 0.000 0.266 133 M C 2.127 178.439 176.300 0.021 0.000 1.095 133 M CA 1.054 56.384 55.300 0.051 0.000 1.156 133 M CB -1.580 31.024 32.600 0.007 0.000 1.365 133 M HN -0.104 nan 8.290 nan 0.000 0.447 134 S N 0.863 116.584 115.700 0.034 0.000 2.359 134 S HA -0.160 4.310 4.470 -0.001 0.000 0.224 134 S C 1.779 176.409 174.600 0.050 0.000 1.035 134 S CA 1.328 59.547 58.200 0.032 0.000 1.018 134 S CB -0.248 62.981 63.200 0.048 0.000 0.876 134 S HN 0.487 nan 8.310 nan 0.000 0.448 135 E N 0.459 120.703 120.200 0.073 0.000 2.065 135 E HA -0.171 4.178 4.350 -0.001 0.000 0.201 135 E C 2.128 178.764 176.600 0.060 0.000 1.016 135 E CA 1.625 58.075 56.400 0.084 0.000 0.818 135 E CB -0.333 29.425 29.700 0.096 0.000 0.749 135 E HN 0.279 nan 8.360 nan 0.000 0.453 136 V N 1.135 121.082 119.914 0.056 0.000 2.343 136 V HA -0.274 3.845 4.120 -0.001 0.000 0.247 136 V C 2.285 178.403 176.094 0.041 0.000 1.051 136 V CA 1.817 64.148 62.300 0.052 0.000 1.036 136 V CB -0.771 31.089 31.823 0.061 0.000 0.654 136 V HN 0.346 nan 8.190 nan 0.000 0.451 137 A N 0.636 123.473 122.820 0.028 0.000 1.877 137 A HA -0.084 4.235 4.320 -0.001 0.000 0.216 137 A C 2.451 180.035 177.584 0.000 0.000 1.186 137 A CA 1.964 54.010 52.037 0.015 0.000 0.620 137 A CB -1.338 17.655 19.000 -0.012 0.000 0.822 137 A HN 0.516 nan 8.150 nan 0.000 0.443 138 G N -0.459 108.341 108.800 0.000 0.000 2.476 138 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.218 138 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.218 138 G C 1.776 176.658 174.900 -0.030 0.000 1.164 138 G CA 0.988 46.078 45.100 -0.017 0.000 0.768 138 G HN 0.568 nan 8.290 nan 0.000 0.560 139 R N -0.305 120.186 120.500 -0.015 0.000 2.092 139 R HA 0.125 4.465 4.340 -0.001 0.000 0.231 139 R C 2.667 178.957 176.300 -0.016 0.000 1.119 139 R CA 0.691 56.779 56.100 -0.020 0.000 0.970 139 R CB -0.461 29.838 30.300 -0.001 0.000 0.864 139 R HN 0.332 nan 8.270 nan 0.000 0.440 140 L N 0.316 121.540 121.223 0.001 0.000 2.046 140 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 140 L C 2.725 179.570 176.870 -0.042 0.000 1.077 140 L CA 1.148 55.992 54.840 0.008 0.000 0.747 140 L CB -0.634 41.462 42.059 0.062 0.000 0.896 140 L HN 0.230 nan 8.230 nan 0.000 0.432 141 A N 0.181 122.966 122.820 -0.060 0.000 1.892 141 A HA -0.291 4.028 4.320 -0.001 0.000 0.218 141 A C 2.511 180.029 177.584 -0.110 0.000 1.188 141 A CA 2.177 54.147 52.037 -0.111 0.000 0.631 141 A CB -0.805 18.145 19.000 -0.083 0.000 0.822 141 A HN 0.447 nan 8.150 nan 0.000 0.447 142 A N 0.095 122.869 122.820 -0.077 0.000 1.877 142 A HA -0.209 4.111 4.320 -0.001 0.000 0.216 142 A C 2.242 179.796 177.584 -0.051 0.000 1.186 142 A CA 1.889 53.886 52.037 -0.068 0.000 0.620 142 A CB -0.728 18.232 19.000 -0.066 0.000 0.822 142 A HN 0.813 nan 8.150 nan 0.000 0.443 143 Q N -0.831 118.947 119.800 -0.037 0.000 2.123 143 Q HA -0.047 4.293 4.340 -0.001 0.000 0.199 143 Q C 1.813 177.818 176.000 0.009 0.000 0.966 143 Q CA 1.663 57.461 55.803 -0.009 0.000 0.845 143 Q CB -0.607 28.128 28.738 -0.006 0.000 0.907 143 Q HN 0.262 nan 8.270 nan 0.000 0.439 144 V N 1.901 121.790 119.914 -0.042 0.000 2.295 144 V HA -0.200 3.919 4.120 -0.001 0.000 0.246 144 V C 2.478 178.559 176.094 -0.022 0.000 1.049 144 V CA 2.100 64.361 62.300 -0.065 0.000 1.024 144 V CB -1.155 30.485 31.823 -0.305 0.000 0.648 144 V HN 0.680 nan 8.190 nan 0.000 0.447 145 G N -0.519 108.215 108.800 -0.109 0.000 2.469 145 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.219 145 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.219 145 G C 1.759 176.666 174.900 0.012 0.000 1.150 145 G CA 1.187 46.255 45.100 -0.054 0.000 0.763 145 G HN 0.633 nan 8.290 nan 0.000 0.561 146 A N -0.287 122.542 122.820 0.015 0.000 1.902 146 A HA -0.020 4.300 4.320 -0.001 0.000 0.217 146 A C 2.231 179.835 177.584 0.032 0.000 1.181 146 A CA 1.715 53.762 52.037 0.018 0.000 0.623 146 A CB -0.620 18.393 19.000 0.022 0.000 0.818 146 A HN 0.457 nan 8.150 nan 0.000 0.443 147 Y N -0.039 120.226 120.300 -0.060 0.000 2.163 147 Y HA -0.186 4.363 4.550 -0.001 0.000 0.288 147 Y C 2.475 178.284 175.900 -0.153 0.000 1.136 147 Y CA 2.102 60.131 58.100 -0.117 0.000 1.147 147 Y CB -0.286 38.078 38.460 -0.161 0.000 0.987 147 Y HN 0.480 nan 8.280 nan 0.000 0.509 148 H N -0.373 118.740 119.070 0.073 0.000 2.546 148 H HA -0.017 4.538 4.556 -0.002 0.000 0.277 148 H C 2.036 177.341 175.328 -0.038 0.000 1.004 148 H CA 1.084 57.148 56.048 0.027 0.000 1.231 148 H CB 0.014 29.834 29.762 0.096 0.000 1.382 148 H HN 0.387 nan 8.280 nan 0.000 0.580 149 L N 0.459 121.693 121.223 0.019 0.000 2.478 149 L HA 0.020 4.359 4.340 -0.001 0.000 0.223 149 L C 0.738 177.568 176.870 -0.066 0.000 1.140 149 L CA 0.054 54.883 54.840 -0.018 0.000 0.842 149 L CB -0.011 42.033 42.059 -0.024 0.000 0.953 149 L HN 0.141 nan 8.230 nan 0.000 0.452 150 M N -0.773 118.743 119.600 -0.140 0.000 2.245 150 M HA -0.032 4.447 4.480 -0.001 0.000 0.344 150 M C 1.397 177.628 176.300 -0.115 0.000 1.170 150 M CA 0.000 55.200 55.300 -0.167 0.000 1.135 150 M CB 0.819 33.235 32.600 -0.305 0.000 1.574 150 M HN -0.097 nan 8.290 nan 0.000 0.452 151 R N 1.703 122.152 120.500 -0.084 0.000 2.096 151 R HA -0.142 4.197 4.340 -0.001 0.000 0.240 151 R C 2.109 178.376 176.300 -0.055 0.000 1.139 151 R CA 2.663 58.731 56.100 -0.054 0.000 0.952 151 R CB -1.141 29.134 30.300 -0.042 0.000 0.854 151 R HN 0.919 nan 8.270 nan 0.000 0.436 152 T N -1.629 112.876 114.554 -0.082 0.000 2.897 152 T HA -0.117 4.233 4.350 -0.001 0.000 0.271 152 T C 1.141 175.804 174.700 -0.063 0.000 1.084 152 T CA 1.029 63.086 62.100 -0.071 0.000 1.123 152 T CB -0.187 68.628 68.868 -0.089 0.000 0.865 152 T HN 0.195 nan 8.240 nan 0.000 0.496 153 Q N 0.496 120.241 119.800 -0.092 0.000 2.280 153 Q HA 0.365 4.704 4.340 -0.001 0.000 0.201 153 Q C 1.836 177.875 176.000 0.065 0.000 0.890 153 Q CA 0.635 56.424 55.803 -0.023 0.000 0.947 153 Q CB 0.275 28.944 28.738 -0.114 0.000 1.081 153 Q HN 0.777 nan 8.270 nan 0.000 0.502 154 G N -0.215 108.603 108.800 0.031 0.000 2.258 154 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.233 154 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.233 154 G C 0.648 175.570 174.900 0.037 0.000 1.006 154 G CA -0.105 45.022 45.100 0.045 0.000 0.620 154 G HN 0.625 nan 8.290 nan 0.000 0.511 155 G N -0.653 108.169 108.800 0.036 0.000 2.631 155 G HA2 0.392 4.351 3.960 -0.001 0.000 0.271 155 G HA3 0.392 4.351 3.960 -0.001 0.000 0.271 155 G C 0.910 175.810 174.900 -0.000 0.000 1.302 155 G CA 0.641 45.756 45.100 0.025 0.000 1.002 155 G HN 0.510 nan 8.290 nan 0.000 0.519 156 R N -0.750 119.746 120.500 -0.006 0.000 2.152 156 R HA 0.029 4.368 4.340 -0.001 0.000 0.232 156 R C 1.746 178.032 176.300 -0.023 0.000 1.117 156 R CA 1.301 57.392 56.100 -0.014 0.000 0.981 156 R CB -0.375 29.915 30.300 -0.017 0.000 0.870 156 R HN 1.177 nan 8.270 nan 0.000 0.451 157 G N -0.137 108.643 108.800 -0.033 0.000 2.165 157 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.226 157 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.226 157 G C -0.413 174.465 174.900 -0.038 0.000 1.035 157 G CA 0.074 45.150 45.100 -0.040 0.000 0.744 157 G HN 0.183 nan 8.290 nan 0.000 0.501 158 V N 0.618 120.510 119.914 -0.037 0.000 2.472 158 V HA 0.728 4.847 4.120 -0.001 0.000 0.290 158 V C 0.643 176.714 176.094 -0.039 0.000 1.037 158 V CA -0.961 61.318 62.300 -0.035 0.000 0.908 158 V CB 1.751 33.554 31.823 -0.034 0.000 0.985 158 V HN 0.552 nan 8.190 nan 0.000 0.454 159 L N 4.952 126.154 121.223 -0.035 0.000 2.350 159 L HA 0.338 4.677 4.340 -0.001 0.000 0.275 159 L C 1.204 178.056 176.870 -0.030 0.000 1.099 159 L CA 0.288 55.108 54.840 -0.034 0.000 0.808 159 L CB 1.016 43.058 42.059 -0.029 0.000 1.149 159 L HN 0.600 nan 8.230 nan 0.000 0.442 160 M N 3.254 122.837 119.600 -0.028 0.000 2.163 160 M HA -0.131 4.348 4.480 -0.001 0.000 0.258 160 M C 1.432 177.716 176.300 -0.027 0.000 1.071 160 M CA 2.252 57.535 55.300 -0.029 0.000 1.093 160 M CB -1.473 31.112 32.600 -0.025 0.000 1.285 160 M HN 0.886 nan 8.290 nan 0.000 0.420 161 G N -0.720 108.067 108.800 -0.022 0.000 3.383 161 G HA2 0.406 4.366 3.960 -0.001 0.000 0.251 161 G HA3 0.406 4.366 3.960 -0.001 0.000 0.251 161 G C 0.819 175.710 174.900 -0.016 0.000 1.203 161 G CA 0.418 45.507 45.100 -0.018 0.000 0.852 161 G HN 0.822 nan 8.290 nan 0.000 0.531 162 G N -0.712 108.077 108.800 -0.019 0.000 2.606 162 G HA2 0.056 4.016 3.960 -0.001 0.000 0.285 162 G HA3 0.056 4.016 3.960 -0.001 0.000 0.285 162 G C 0.152 175.044 174.900 -0.013 0.000 1.311 162 G CA 0.826 45.916 45.100 -0.017 0.000 0.922 162 G HN 1.616 nan 8.290 nan 0.000 0.559 163 V N -4.183 115.725 119.914 -0.011 0.000 3.159 163 V HA 0.825 4.945 4.120 -0.001 0.000 0.308 163 V C -2.628 173.463 176.094 -0.006 0.000 1.190 163 V CA -1.796 60.500 62.300 -0.008 0.000 1.037 163 V CB 1.785 33.604 31.823 -0.008 0.000 1.060 163 V HN 0.850 nan 8.190 nan 0.000 0.437 164 P HA 0.331 nan 4.420 nan 0.000 0.260 164 P C 0.964 178.262 177.300 -0.003 0.000 1.172 164 P CA 1.966 65.065 63.100 -0.002 0.000 0.760 164 P CB 0.496 32.196 31.700 -0.000 0.000 0.773 165 G N 1.232 110.030 108.800 -0.003 0.000 2.234 165 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.235 165 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.235 165 G C -0.143 174.753 174.900 -0.006 0.000 0.997 165 G CA -0.078 45.020 45.100 -0.004 0.000 0.623 165 G HN 0.572 nan 8.290 nan 0.000 0.514 166 V N 2.055 121.965 119.914 -0.008 0.000 2.588 166 V HA 0.520 4.639 4.120 -0.001 0.000 0.304 166 V C 0.361 176.447 176.094 -0.013 0.000 1.042 166 V CA -0.523 61.771 62.300 -0.011 0.000 0.877 166 V CB 1.717 33.533 31.823 -0.012 0.000 0.996 166 V HN 0.607 nan 8.190 nan 0.000 0.425 167 E N 6.734 126.925 120.200 -0.016 0.000 2.414 167 E HA 0.281 4.630 4.350 -0.001 0.000 0.263 167 E C -2.373 174.213 176.600 -0.023 0.000 1.000 167 E CA -1.174 55.215 56.400 -0.019 0.000 0.914 167 E CB 0.483 30.169 29.700 -0.023 0.000 0.948 167 E HN 0.442 nan 8.360 nan 0.000 0.444 168 P HA 0.063 nan 4.420 nan 0.000 0.277 168 P C -0.614 176.664 177.300 -0.036 0.000 1.276 168 P CA -0.499 62.584 63.100 -0.028 0.000 0.788 168 P CB 0.447 32.132 31.700 -0.026 0.000 1.114 169 A N 0.372 123.169 122.820 -0.038 0.000 2.445 169 A HA 0.100 4.420 4.320 -0.001 0.000 0.242 169 A C 0.352 177.903 177.584 -0.055 0.000 1.075 169 A CA 0.067 52.077 52.037 -0.045 0.000 0.777 169 A CB -0.554 18.420 19.000 -0.044 0.000 1.013 169 A HN 0.518 nan 8.150 nan 0.000 0.493 170 D N 2.104 122.468 120.400 -0.061 0.000 2.396 170 D HA 0.400 5.040 4.640 -0.001 0.000 0.225 170 D C -0.841 175.414 176.300 -0.076 0.000 1.121 170 D CA 0.033 53.988 54.000 -0.075 0.000 0.853 170 D CB 0.852 41.605 40.800 -0.079 0.000 1.043 170 D HN 0.120 nan 8.370 nan 0.000 0.500 171 V N 4.089 123.956 119.914 -0.078 0.000 2.427 171 V HA 0.366 4.485 4.120 -0.001 0.000 0.286 171 V C 0.285 176.335 176.094 -0.074 0.000 1.034 171 V CA -0.801 61.455 62.300 -0.074 0.000 0.893 171 V CB 1.854 33.633 31.823 -0.073 0.000 0.982 171 V HN 0.309 nan 8.190 nan 0.000 0.452 172 V N 5.584 125.457 119.914 -0.067 0.000 2.448 172 V HA 0.483 4.602 4.120 -0.001 0.000 0.295 172 V C -0.306 175.765 176.094 -0.038 0.000 1.025 172 V CA -0.528 61.739 62.300 -0.056 0.000 0.859 172 V CB 2.022 33.807 31.823 -0.063 0.000 0.988 172 V HN 0.612 nan 8.190 nan 0.000 0.431 173 V N 6.496 126.393 119.914 -0.029 0.000 2.448 173 V HA 0.501 4.620 4.120 -0.001 0.000 0.295 173 V C -0.188 175.906 176.094 0.000 0.000 1.025 173 V CA -0.431 61.860 62.300 -0.015 0.000 0.859 173 V CB 1.863 33.669 31.823 -0.029 0.000 0.988 173 V HN 0.703 nan 8.190 nan 0.000 0.431 174 I N 4.770 125.351 120.570 0.018 0.000 2.307 174 I HA 0.718 4.888 4.170 -0.001 0.000 0.287 174 I C 0.675 176.796 176.117 0.007 0.000 1.054 174 I CA 0.014 61.325 61.300 0.018 0.000 1.218 174 I CB 1.015 39.046 38.000 0.052 0.000 1.398 174 I HN 0.858 nan 8.210 nan 0.000 0.475 175 G N 4.249 113.051 108.800 0.004 0.000 3.187 175 G HA2 0.170 4.129 3.960 -0.001 0.000 0.682 175 G HA3 0.170 4.129 3.960 -0.001 0.000 0.682 175 G C -0.348 174.572 174.900 0.033 0.000 1.266 175 G CA -0.347 44.759 45.100 0.010 0.000 0.902 175 G HN 0.794 nan 8.290 nan 0.000 0.589 176 A N 1.376 124.225 122.820 0.048 0.000 2.610 176 A HA 0.763 5.082 4.320 -0.001 0.000 0.286 176 A C 1.519 179.164 177.584 0.101 0.000 1.306 176 A CA 1.250 53.339 52.037 0.086 0.000 0.942 176 A CB -0.184 18.867 19.000 0.086 0.000 1.112 176 A HN 2.064 nan 8.150 nan 0.000 0.527 177 G N -0.675 108.173 108.800 0.080 0.000 2.514 177 G HA2 0.290 4.249 3.960 -0.001 0.000 0.245 177 G HA3 0.290 4.249 3.960 -0.001 0.000 0.245 177 G C 1.036 176.008 174.900 0.119 0.000 1.488 177 G CA 0.847 45.992 45.100 0.075 0.000 1.063 177 G HN 0.169 nan 8.290 nan 0.000 0.557 178 T N 0.832 115.446 114.554 0.100 0.000 2.701 178 T HA -0.012 4.337 4.350 -0.001 0.000 0.263 178 T C 2.785 177.582 174.700 0.162 0.000 1.040 178 T CA 1.832 64.018 62.100 0.143 0.000 1.147 178 T CB -0.518 68.410 68.868 0.101 0.000 0.865 178 T HN 0.542 nan 8.240 nan 0.000 0.426 179 A N 1.437 124.311 122.820 0.090 0.000 1.877 179 A HA 0.120 4.440 4.320 -0.001 0.000 0.216 179 A C 2.627 180.240 177.584 0.047 0.000 1.186 179 A CA 1.890 53.959 52.037 0.053 0.000 0.620 179 A CB -1.386 17.621 19.000 0.012 0.000 0.822 179 A HN 0.509 nan 8.150 nan 0.000 0.443 180 G N -1.672 107.162 108.800 0.057 0.000 2.408 180 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.217 180 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.217 180 G C 1.552 176.485 174.900 0.056 0.000 1.150 180 G CA 1.262 46.386 45.100 0.039 0.000 0.776 180 G HN 0.663 nan 8.290 nan 0.000 0.542 181 Y N 1.712 122.025 120.300 0.022 0.000 2.181 181 Y HA -0.090 4.460 4.550 -0.001 0.000 0.288 181 Y C 2.524 178.450 175.900 0.045 0.000 1.146 181 Y CA 1.975 60.104 58.100 0.048 0.000 1.164 181 Y CB -0.326 38.188 38.460 0.090 0.000 0.982 181 Y HN 0.134 nan 8.280 nan 0.000 0.515 182 N N 0.504 119.108 118.700 -0.161 0.000 2.244 182 N HA -0.140 4.599 4.740 -0.001 0.000 0.183 182 N C 1.938 177.328 175.510 -0.199 0.000 1.016 182 N CA 1.164 54.069 53.050 -0.243 0.000 0.866 182 N CB -0.285 38.202 38.487 0.001 0.000 0.980 182 N HN 0.560 nan 8.380 nan 0.000 0.430 183 A N 1.254 123.997 122.820 -0.129 0.000 1.873 183 A HA 0.050 4.370 4.320 -0.001 0.000 0.215 183 A C 2.398 179.886 177.584 -0.160 0.000 1.186 183 A CA 1.665 53.634 52.037 -0.114 0.000 0.616 183 A CB -0.704 18.250 19.000 -0.077 0.000 0.823 183 A HN 0.299 nan 8.150 nan 0.000 0.442 184 A N -0.088 122.612 122.820 -0.199 0.000 1.902 184 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 184 A C 2.267 179.635 177.584 -0.360 0.000 1.181 184 A CA 1.875 53.761 52.037 -0.252 0.000 0.623 184 A CB -0.502 18.347 19.000 -0.251 0.000 0.818 184 A HN 0.597 nan 8.150 nan 0.000 0.443 185 R N -0.548 119.693 120.500 -0.433 0.000 2.066 185 R HA -0.088 4.251 4.340 -0.001 0.000 0.232 185 R C 1.801 177.987 176.300 -0.190 0.000 1.131 185 R CA 1.661 57.533 56.100 -0.380 0.000 0.955 185 R CB -0.304 29.794 30.300 -0.337 0.000 0.851 185 R HN 0.387 nan 8.270 nan 0.000 0.432 186 I N 1.487 121.963 120.570 -0.155 0.000 2.179 186 I HA -0.160 4.010 4.170 -0.001 0.000 0.242 186 I C 2.587 178.654 176.117 -0.084 0.000 1.088 186 I CA 1.485 62.732 61.300 -0.088 0.000 1.357 186 I CB -1.601 36.358 38.000 -0.067 0.000 1.051 186 I HN 0.314 nan 8.210 nan 0.000 0.409 187 A N 0.842 123.598 122.820 -0.107 0.000 1.902 187 A HA -0.276 4.043 4.320 -0.001 0.000 0.217 187 A C 2.179 179.708 177.584 -0.091 0.000 1.181 187 A CA 2.242 54.224 52.037 -0.091 0.000 0.623 187 A CB -1.097 17.845 19.000 -0.098 0.000 0.818 187 A HN 0.516 nan 8.150 nan 0.000 0.443 188 N N -0.180 118.441 118.700 -0.131 0.000 2.244 188 N HA -0.043 4.696 4.740 -0.001 0.000 0.183 188 N C 1.675 177.153 175.510 -0.054 0.000 1.016 188 N CA 1.684 54.665 53.050 -0.115 0.000 0.866 188 N CB -0.476 37.885 38.487 -0.211 0.000 0.980 188 N HN 0.298 nan 8.380 nan 0.000 0.430 189 G N -0.197 108.577 108.800 -0.043 0.000 2.443 189 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.219 189 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.219 189 G C 1.258 176.152 174.900 -0.009 0.000 1.131 189 G CA 0.448 45.545 45.100 -0.005 0.000 0.775 189 G HN 0.346 nan 8.290 nan 0.000 0.547 190 M N 0.190 119.776 119.600 -0.023 0.000 2.561 190 M HA 0.245 4.724 4.480 -0.001 0.000 0.238 190 M C 1.808 178.097 176.300 -0.017 0.000 1.131 190 M CA 0.680 55.970 55.300 -0.018 0.000 1.046 190 M CB 0.560 33.147 32.600 -0.022 0.000 1.532 190 M HN 0.331 nan 8.290 nan 0.000 0.497 191 G N 0.661 109.450 108.800 -0.018 0.000 2.175 191 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.244 191 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.244 191 G C 0.234 175.121 174.900 -0.022 0.000 0.982 191 G CA -0.013 45.078 45.100 -0.014 0.000 0.641 191 G HN 0.675 nan 8.290 nan 0.000 0.527 192 A N 0.149 122.948 122.820 -0.035 0.000 2.425 192 A HA 0.621 4.940 4.320 -0.001 0.000 0.242 192 A C 0.808 178.365 177.584 -0.045 0.000 1.077 192 A CA 1.197 53.208 52.037 -0.044 0.000 0.781 192 A CB 0.271 19.238 19.000 -0.054 0.000 1.020 192 A HN 0.826 nan 8.150 nan 0.000 0.494 193 T N 1.854 116.376 114.554 -0.053 0.000 2.761 193 T HA 0.448 4.797 4.350 -0.001 0.000 0.296 193 T C -0.149 174.502 174.700 -0.082 0.000 0.934 193 T CA -0.113 61.949 62.100 -0.065 0.000 1.091 193 T CB 0.293 69.101 68.868 -0.101 0.000 0.896 193 T HN 0.416 nan 8.240 nan 0.000 0.515 194 V N 4.185 124.064 119.914 -0.057 0.000 2.513 194 V HA 0.562 4.681 4.120 -0.001 0.000 0.299 194 V C 0.235 176.314 176.094 -0.024 0.000 1.035 194 V CA -0.787 61.474 62.300 -0.064 0.000 0.889 194 V CB 2.014 33.776 31.823 -0.103 0.000 0.988 194 V HN 0.933 nan 8.190 nan 0.000 0.440 195 T N 3.633 118.165 114.554 -0.037 0.000 2.848 195 T HA 0.615 4.964 4.350 -0.001 0.000 0.285 195 T C -0.585 174.115 174.700 0.001 0.000 0.995 195 T CA -0.464 61.641 62.100 0.008 0.000 0.970 195 T CB 1.751 70.603 68.868 -0.028 0.000 0.976 195 T HN 0.344 nan 8.240 nan 0.000 0.441 196 V N 4.437 124.368 119.914 0.027 0.000 2.459 196 V HA 0.546 4.665 4.120 -0.001 0.000 0.295 196 V C -0.599 175.512 176.094 0.029 0.000 1.029 196 V CA -0.839 61.473 62.300 0.019 0.000 0.874 196 V CB 1.332 33.171 31.823 0.026 0.000 0.985 196 V HN 0.672 nan 8.190 nan 0.000 0.438 197 L N 4.295 125.523 121.223 0.009 0.000 2.334 197 L HA 0.799 5.138 4.340 -0.001 0.000 0.273 197 L C -0.255 176.598 176.870 -0.027 0.000 1.013 197 L CA 0.043 54.877 54.840 -0.010 0.000 0.816 197 L CB 1.635 43.675 42.059 -0.031 0.000 1.278 197 L HN 0.620 nan 8.230 nan 0.000 0.431 198 D N 0.045 120.405 120.400 -0.067 0.000 2.663 198 D HA 0.265 4.904 4.640 -0.001 0.000 0.233 198 D C -0.153 176.027 176.300 -0.199 0.000 1.240 198 D CA -0.404 53.549 54.000 -0.078 0.000 0.774 198 D CB 1.976 42.776 40.800 -0.001 0.000 1.443 198 D HN 0.373 nan 8.370 nan 0.000 0.441 199 I N -0.159 120.303 120.570 -0.181 0.000 3.684 199 I HA 0.282 4.452 4.170 -0.001 0.000 0.304 199 I C 0.523 176.681 176.117 0.068 0.000 1.278 199 I CA -0.083 61.075 61.300 -0.237 0.000 1.272 199 I CB -0.451 37.450 38.000 -0.166 0.000 1.029 199 I HN 0.050 nan 8.210 nan 0.000 0.458 200 N N 1.866 120.612 118.700 0.075 0.000 2.546 200 N HA 0.329 5.068 4.740 -0.001 0.000 0.238 200 N C 0.819 176.414 175.510 0.143 0.000 0.984 200 N CA -0.290 52.831 53.050 0.118 0.000 0.935 200 N CB 0.873 39.402 38.487 0.069 0.000 1.122 200 N HN 0.250 nan 8.380 nan 0.000 0.510 201 I N 1.078 121.765 120.570 0.194 0.000 2.335 201 I HA -0.241 3.928 4.170 -0.001 0.000 0.251 201 I C 1.406 177.584 176.117 0.102 0.000 1.129 201 I CA 0.787 62.187 61.300 0.168 0.000 1.402 201 I CB -0.002 38.070 38.000 0.119 0.000 1.069 201 I HN 0.420 nan 8.210 nan 0.000 0.424 202 D N 1.395 121.842 120.400 0.079 0.000 2.104 202 D HA -0.192 4.448 4.640 -0.001 0.000 0.194 202 D C 2.119 178.452 176.300 0.056 0.000 0.994 202 D CA 1.405 55.439 54.000 0.056 0.000 0.830 202 D CB -0.074 40.752 40.800 0.043 0.000 0.959 202 D HN 0.158 nan 8.370 nan 0.000 0.452 203 K N 0.583 121.020 120.400 0.061 0.000 2.074 203 K HA -0.103 4.216 4.320 -0.001 0.000 0.209 203 K C 2.222 178.871 176.600 0.081 0.000 1.048 203 K CA 0.686 57.011 56.287 0.062 0.000 0.926 203 K CB -0.481 32.056 32.500 0.061 0.000 0.713 203 K HN 0.175 nan 8.250 nan 0.000 0.444 204 L N -0.534 120.743 121.223 0.091 0.000 2.109 204 L HA -0.054 4.286 4.340 -0.001 0.000 0.207 204 L C 2.520 179.445 176.870 0.093 0.000 1.086 204 L CA 1.023 55.922 54.840 0.100 0.000 0.760 204 L CB -0.346 41.779 42.059 0.110 0.000 0.910 204 L HN 0.127 nan 8.230 nan 0.000 0.437 205 R N 0.130 120.677 120.500 0.077 0.000 2.096 205 R HA -0.190 4.150 4.340 -0.001 0.000 0.235 205 R C 2.335 178.671 176.300 0.060 0.000 1.127 205 R CA 1.477 57.613 56.100 0.061 0.000 0.968 205 R CB -0.045 30.283 30.300 0.047 0.000 0.861 205 R HN 0.448 nan 8.270 nan 0.000 0.440 206 Q N 0.138 119.974 119.800 0.060 0.000 2.020 206 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 206 Q C 2.254 178.316 176.000 0.104 0.000 0.982 206 Q CA 1.562 57.395 55.803 0.050 0.000 0.838 206 Q CB -0.124 28.627 28.738 0.022 0.000 0.899 206 Q HN 0.359 nan 8.270 nan 0.000 0.423 207 L N 0.621 121.943 121.223 0.165 0.000 2.187 207 L HA -0.235 4.104 4.340 -0.001 0.000 0.213 207 L C 1.918 178.952 176.870 0.273 0.000 1.100 207 L CA 1.170 56.186 54.840 0.294 0.000 0.765 207 L CB -0.185 42.020 42.059 0.244 0.000 0.904 207 L HN 0.288 nan 8.230 nan 0.000 0.437 208 D N -0.765 119.728 120.400 0.156 0.000 2.194 208 D HA -0.109 4.530 4.640 -0.001 0.000 0.204 208 D C 2.099 178.458 176.300 0.100 0.000 0.964 208 D CA 1.057 55.126 54.000 0.114 0.000 0.846 208 D CB 0.250 41.091 40.800 0.068 0.000 0.962 208 D HN 0.266 nan 8.370 nan 0.000 0.490 209 A N 0.326 123.193 122.820 0.078 0.000 1.854 209 A HA -0.107 4.213 4.320 -0.001 0.000 0.214 209 A C 2.145 179.734 177.584 0.008 0.000 1.192 209 A CA 1.452 53.510 52.037 0.034 0.000 0.611 209 A CB -0.779 18.229 19.000 0.014 0.000 0.832 209 A HN 0.322 nan 8.150 nan 0.000 0.442 210 E N -1.154 119.042 120.200 -0.007 0.000 2.085 210 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 210 E C 0.774 177.144 176.600 -0.384 0.000 0.994 210 E CA 1.360 57.631 56.400 -0.215 0.000 0.801 210 E CB -0.155 29.370 29.700 -0.291 0.000 0.743 210 E HN 0.625 nan 8.360 nan 0.000 0.453 211 F N -0.655 119.330 119.950 0.057 0.000 2.641 211 F HA 0.237 4.764 4.527 -0.001 0.000 0.302 211 F C 0.348 176.159 175.800 0.018 0.000 1.098 211 F CA -0.458 57.566 58.000 0.041 0.000 1.318 211 F CB 0.222 39.249 39.000 0.045 0.000 1.035 211 F HN -0.044 nan 8.300 nan 0.000 0.551 212 C N 2.157 121.525 119.300 0.113 0.000 3.563 212 C HA -0.082 4.377 4.460 -0.001 0.000 0.284 212 C C 1.815 176.842 174.990 0.061 0.000 1.356 212 C CA 0.530 59.587 59.018 0.064 0.000 2.166 212 C CB -2.076 25.684 27.740 0.033 0.000 1.399 212 C HN 1.091 nan 8.230 nan 0.000 0.583 213 G N 0.009 108.846 108.800 0.062 0.000 2.212 213 G HA2 -0.400 3.559 3.960 -0.001 0.000 0.266 213 G HA3 -0.400 3.559 3.960 -0.001 0.000 0.266 213 G C 0.973 175.834 174.900 -0.065 0.000 0.978 213 G CA 0.946 46.035 45.100 -0.017 0.000 0.632 213 G HN 0.782 nan 8.290 nan 0.000 0.537 214 R N 0.064 120.587 120.500 0.039 0.000 2.148 214 R HA 0.229 4.569 4.340 -0.001 0.000 0.223 214 R C 0.994 177.308 176.300 0.024 0.000 1.088 214 R CA 0.629 56.753 56.100 0.039 0.000 0.985 214 R CB -0.129 30.233 30.300 0.103 0.000 0.880 214 R HN 0.480 nan 8.270 nan 0.000 0.451 215 I N 1.995 122.563 120.570 -0.003 0.000 2.325 215 I HA 0.105 4.274 4.170 -0.001 0.000 0.291 215 I C -0.446 175.683 176.117 0.020 0.000 1.019 215 I CA -0.686 60.594 61.300 -0.033 0.000 1.302 215 I CB 1.130 38.993 38.000 -0.228 0.000 1.401 215 I HN 0.142 nan 8.210 nan 0.000 0.485 216 H N 3.522 122.581 119.070 -0.020 0.000 2.732 216 H HA 0.239 4.794 4.556 -0.001 0.000 0.351 216 H C 0.161 175.498 175.328 0.015 0.000 1.090 216 H CA 0.004 56.057 56.048 0.007 0.000 1.431 216 H CB 0.662 30.424 29.762 0.001 0.000 1.447 216 H HN 0.531 nan 8.280 nan 0.000 0.582 217 T N 2.079 116.706 114.554 0.122 0.000 2.824 217 T HA 0.671 5.020 4.350 -0.001 0.000 0.282 217 T C -0.212 174.558 174.700 0.117 0.000 0.993 217 T CA -1.301 60.862 62.100 0.104 0.000 0.967 217 T CB 1.595 70.517 68.868 0.090 0.000 0.960 217 T HN 0.377 nan 8.240 nan 0.000 0.441 218 R N 1.835 122.400 120.500 0.109 0.000 2.621 218 R HA 0.283 4.622 4.340 -0.001 0.000 0.292 218 R C -1.240 175.143 176.300 0.138 0.000 0.969 218 R CA -0.844 55.331 56.100 0.125 0.000 0.887 218 R CB 1.990 32.350 30.300 0.100 0.000 1.180 218 R HN 0.859 nan 8.270 nan 0.000 0.450 219 Y N 1.254 121.590 120.300 0.059 0.000 2.632 219 Y HA -0.093 4.457 4.550 -0.001 0.000 0.329 219 Y C 1.074 177.008 175.900 0.057 0.000 1.174 219 Y CA 0.820 58.952 58.100 0.053 0.000 1.469 219 Y CB 0.772 39.261 38.460 0.050 0.000 1.242 219 Y HN 0.563 nan 8.280 nan 0.000 0.540 220 S N 5.098 120.494 115.700 -0.506 0.000 4.053 220 S HA 0.044 4.514 4.470 -0.001 0.000 0.184 220 S C -0.106 174.311 174.600 -0.306 0.000 1.324 220 S CA -0.193 57.808 58.200 -0.332 0.000 0.956 220 S CB -1.371 61.652 63.200 -0.294 0.000 1.503 220 S HN 0.697 nan 8.310 nan 0.000 0.440 221 S N 1.569 117.220 115.700 -0.082 0.000 2.617 221 S HA 0.634 5.103 4.470 -0.001 0.000 0.269 221 S C 1.615 176.252 174.600 0.062 0.000 1.292 221 S CA -0.353 57.892 58.200 0.075 0.000 1.010 221 S CB 1.265 64.607 63.200 0.237 0.000 0.944 221 S HN 0.537 nan 8.310 nan 0.000 0.536 222 A N 1.310 124.175 122.820 0.074 0.000 1.903 222 A HA -0.150 4.170 4.320 -0.001 0.000 0.219 222 A C 1.927 179.556 177.584 0.076 0.000 1.191 222 A CA 2.120 54.193 52.037 0.059 0.000 0.638 222 A CB -1.663 17.377 19.000 0.066 0.000 0.823 222 A HN 1.092 nan 8.150 nan 0.000 0.451 223 Y N 0.448 120.760 120.300 0.021 0.000 2.097 223 Y HA -0.213 4.337 4.550 -0.001 0.000 0.282 223 Y C 2.458 178.368 175.900 0.017 0.000 1.152 223 Y CA 2.326 60.439 58.100 0.020 0.000 1.136 223 Y CB -0.107 38.372 38.460 0.031 0.000 0.975 223 Y HN 0.325 nan 8.280 nan 0.000 0.498 224 E N 0.031 120.303 120.200 0.120 0.000 2.106 224 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 224 E C 2.177 178.738 176.600 -0.065 0.000 0.984 224 E CA 1.047 57.462 56.400 0.026 0.000 0.806 224 E CB -0.542 29.239 29.700 0.134 0.000 0.750 224 E HN 0.471 nan 8.360 nan 0.000 0.458 225 L N 1.711 122.906 121.223 -0.047 0.000 1.976 225 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 225 L C 2.130 178.942 176.870 -0.096 0.000 1.071 225 L CA 1.830 56.633 54.840 -0.061 0.000 0.746 225 L CB -0.447 41.586 42.059 -0.043 0.000 0.890 225 L HN 0.047 nan 8.230 nan 0.000 0.432 226 E N -0.799 119.332 120.200 -0.116 0.000 2.086 226 E HA -0.266 4.083 4.350 -0.001 0.000 0.200 226 E C 1.967 178.468 176.600 -0.166 0.000 1.012 226 E CA 1.300 57.616 56.400 -0.140 0.000 0.812 226 E CB -0.553 29.054 29.700 -0.155 0.000 0.743 226 E HN 0.705 nan 8.360 nan 0.000 0.453 227 G N 0.646 109.301 108.800 -0.242 0.000 2.402 227 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.216 227 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.216 227 G C 1.643 176.456 174.900 -0.145 0.000 1.162 227 G CA 0.918 45.877 45.100 -0.237 0.000 0.777 227 G HN 0.367 nan 8.290 nan 0.000 0.539 228 A N 0.286 123.032 122.820 -0.123 0.000 1.858 228 A HA 0.040 4.360 4.320 -0.001 0.000 0.216 228 A C 2.622 180.150 177.584 -0.093 0.000 1.190 228 A CA 2.005 53.986 52.037 -0.092 0.000 0.617 228 A CB -0.824 18.134 19.000 -0.071 0.000 0.827 228 A HN 0.265 nan 8.150 nan 0.000 0.443 229 V N 0.401 120.256 119.914 -0.098 0.000 2.287 229 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 229 V C 2.402 178.442 176.094 -0.091 0.000 1.053 229 V CA 2.317 64.553 62.300 -0.106 0.000 1.027 229 V CB -0.767 30.983 31.823 -0.121 0.000 0.646 229 V HN 0.517 nan 8.190 nan 0.000 0.447 230 K N -0.436 119.916 120.400 -0.081 0.000 2.286 230 K HA -0.164 4.155 4.320 -0.001 0.000 0.203 230 K C 2.251 178.818 176.600 -0.055 0.000 1.045 230 K CA 1.233 57.489 56.287 -0.052 0.000 0.935 230 K CB -0.164 32.312 32.500 -0.039 0.000 0.737 230 K HN 0.381 nan 8.250 nan 0.000 0.460 231 R N -0.240 120.219 120.500 -0.069 0.000 2.290 231 R HA 0.151 4.490 4.340 -0.001 0.000 0.197 231 R C 0.222 176.481 176.300 -0.068 0.000 0.913 231 R CA -0.125 55.936 56.100 -0.066 0.000 1.040 231 R CB 0.573 30.830 30.300 -0.072 0.000 0.992 231 R HN -0.005 nan 8.270 nan 0.000 0.500 232 A N 1.093 123.868 122.820 -0.075 0.000 2.401 232 A HA 0.083 4.402 4.320 -0.001 0.000 0.259 232 A C 0.223 177.765 177.584 -0.070 0.000 1.103 232 A CA -0.353 51.637 52.037 -0.078 0.000 0.789 232 A CB 0.454 19.400 19.000 -0.091 0.000 1.035 232 A HN 0.107 nan 8.150 nan 0.000 0.491 233 D N 0.234 120.595 120.400 -0.064 0.000 2.194 233 D HA 0.034 4.674 4.640 -0.001 0.000 0.204 233 D C 0.001 176.265 176.300 -0.060 0.000 0.964 233 D CA 1.253 55.220 54.000 -0.055 0.000 0.846 233 D CB 0.179 40.950 40.800 -0.048 0.000 0.962 233 D HN 0.372 nan 8.370 nan 0.000 0.490 234 L N 0.627 121.808 121.223 -0.071 0.000 2.470 234 L HA 0.331 4.670 4.340 -0.001 0.000 0.268 234 L C -1.513 175.304 176.870 -0.088 0.000 0.964 234 L CA -0.645 54.149 54.840 -0.077 0.000 0.839 234 L CB 2.371 44.392 42.059 -0.063 0.000 1.276 234 L HN -0.358 nan 8.230 nan 0.000 0.403 235 V N 6.170 126.017 119.914 -0.111 0.000 2.495 235 V HA 0.552 4.671 4.120 -0.001 0.000 0.298 235 V C -0.090 176.001 176.094 -0.004 0.000 1.031 235 V CA -0.383 61.859 62.300 -0.096 0.000 0.871 235 V CB 1.682 33.371 31.823 -0.223 0.000 0.988 235 V HN 0.638 nan 8.190 nan 0.000 0.432 236 I N 3.509 124.103 120.570 0.041 0.000 2.389 236 I HA 0.556 4.726 4.170 -0.001 0.000 0.288 236 I C 0.747 176.929 176.117 0.108 0.000 0.999 236 I CA -0.278 61.060 61.300 0.064 0.000 1.129 236 I CB 1.835 39.825 38.000 -0.016 0.000 1.288 236 I HN 0.742 nan 8.210 nan 0.000 0.444 237 G N 4.478 113.329 108.800 0.085 0.000 2.327 237 G HA2 0.575 4.534 3.960 -0.001 0.000 0.302 237 G HA3 0.575 4.534 3.960 -0.001 0.000 0.302 237 G C 0.012 174.816 174.900 -0.159 0.000 1.113 237 G CA -0.249 44.791 45.100 -0.100 0.000 0.921 237 G HN 0.772 nan 8.290 nan 0.000 0.425 238 A N 2.680 125.452 122.820 -0.080 0.000 2.843 238 A HA 0.529 4.848 4.320 -0.001 0.000 0.248 238 A C 0.237 177.797 177.584 -0.040 0.000 0.904 238 A CA -0.056 51.944 52.037 -0.062 0.000 1.091 238 A CB -0.013 18.969 19.000 -0.029 0.000 1.208 238 A HN 1.515 nan 8.150 nan 0.000 0.476 239 V N -1.974 117.908 119.914 -0.054 0.000 2.966 239 V HA 0.966 5.085 4.120 -0.001 0.000 0.317 239 V C -0.571 175.505 176.094 -0.029 0.000 1.070 239 V CA -1.008 61.273 62.300 -0.031 0.000 1.008 239 V CB 1.583 33.391 31.823 -0.025 0.000 1.070 239 V HN 0.787 nan 8.190 nan 0.000 0.457 240 L N 2.543 123.760 121.223 -0.010 0.000 2.666 240 L HA 0.678 5.017 4.340 -0.001 0.000 0.259 240 L C -1.291 175.584 176.870 0.009 0.000 0.919 240 L CA -0.068 54.771 54.840 -0.000 0.000 0.927 240 L CB 2.033 44.097 42.059 0.010 0.000 1.423 240 L HN 0.662 nan 8.230 nan 0.000 0.426 241 V N 5.619 125.539 119.914 0.010 0.000 2.370 241 V HA 0.486 4.606 4.120 -0.001 0.000 0.283 241 V C -2.064 174.043 176.094 0.022 0.000 1.023 241 V CA -1.744 60.564 62.300 0.014 0.000 0.857 241 V CB 1.509 33.337 31.823 0.008 0.000 0.985 241 V HN 0.691 nan 8.190 nan 0.000 0.443 242 P HA 0.055 nan 4.420 nan 0.000 0.251 242 P C 0.984 178.307 177.300 0.039 0.000 1.154 242 P CA 1.625 64.749 63.100 0.039 0.000 0.805 242 P CB -0.022 31.700 31.700 0.037 0.000 0.759 243 G N 2.334 111.168 108.800 0.056 0.000 2.148 243 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.254 243 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.254 243 G C 0.320 175.245 174.900 0.042 0.000 0.981 243 G CA -0.050 45.085 45.100 0.058 0.000 0.670 243 G HN 0.847 nan 8.290 nan 0.000 0.528 244 A N -0.415 122.424 122.820 0.032 0.000 2.320 244 A HA 0.791 5.110 4.320 -0.001 0.000 0.334 244 A C 0.451 178.047 177.584 0.020 0.000 1.147 244 A CA 0.137 52.185 52.037 0.018 0.000 0.820 244 A CB 0.821 19.825 19.000 0.006 0.000 1.218 244 A HN 0.723 nan 8.150 nan 0.000 0.482 245 K N 1.579 121.988 120.400 0.015 0.000 2.484 245 K HA 0.300 4.619 4.320 -0.001 0.000 0.280 245 K C 0.466 177.066 176.600 0.001 0.000 1.013 245 K CA 0.291 56.584 56.287 0.010 0.000 1.029 245 K CB 0.233 32.739 32.500 0.010 0.000 0.902 245 K HN 0.857 nan 8.250 nan 0.000 0.481 246 A N 6.261 129.074 122.820 -0.011 0.000 2.531 246 A HA 0.193 4.513 4.320 -0.001 0.000 0.236 246 A C -2.063 175.516 177.584 -0.008 0.000 1.062 246 A CA -1.012 51.013 52.037 -0.020 0.000 0.760 246 A CB -0.361 18.609 19.000 -0.051 0.000 0.995 246 A HN 0.685 nan 8.150 nan 0.000 0.501 247 P HA 0.210 nan 4.420 nan 0.000 0.274 247 P C -0.987 176.325 177.300 0.021 0.000 1.231 247 P CA -0.326 62.780 63.100 0.009 0.000 0.790 247 P CB 0.635 32.339 31.700 0.007 0.000 0.951 248 K N 2.979 123.401 120.400 0.037 0.000 2.263 248 K HA 0.267 4.586 4.320 -0.001 0.000 0.282 248 K C 0.715 177.358 176.600 0.072 0.000 1.089 248 K CA -0.303 56.024 56.287 0.067 0.000 0.907 248 K CB 0.762 33.304 32.500 0.070 0.000 1.148 248 K HN 0.497 nan 8.250 nan 0.000 0.470 249 L N 1.242 122.526 121.223 0.101 0.000 2.575 249 L HA 0.159 4.498 4.340 -0.001 0.000 0.228 249 L C 0.206 177.128 176.870 0.086 0.000 1.075 249 L CA 0.057 54.946 54.840 0.081 0.000 0.867 249 L CB 0.719 42.822 42.059 0.073 0.000 1.097 249 L HN 0.102 nan 8.230 nan 0.000 0.485 250 V N 0.613 120.613 119.914 0.144 0.000 2.380 250 V HA 0.243 4.363 4.120 -0.001 0.000 0.286 250 V C 0.202 176.356 176.094 0.100 0.000 1.015 250 V CA -0.700 61.644 62.300 0.073 0.000 0.834 250 V CB 1.387 33.187 31.823 -0.037 0.000 1.009 250 V HN 0.261 nan 8.190 nan 0.000 0.428 251 S N 3.413 119.143 115.700 0.049 0.000 2.617 251 S HA 0.246 4.716 4.470 -0.001 0.000 0.269 251 S C 0.995 175.634 174.600 0.066 0.000 1.292 251 S CA -0.483 57.752 58.200 0.058 0.000 1.010 251 S CB 0.925 64.135 63.200 0.017 0.000 0.944 251 S HN 0.579 nan 8.310 nan 0.000 0.536 252 N N 1.437 120.195 118.700 0.097 0.000 2.272 252 N HA -0.112 4.627 4.740 -0.001 0.000 0.185 252 N C 1.813 177.375 175.510 0.087 0.000 1.014 252 N CA 1.377 54.511 53.050 0.140 0.000 0.870 252 N CB -0.649 37.927 38.487 0.149 0.000 0.975 252 N HN 0.741 nan 8.380 nan 0.000 0.433 253 S N 0.158 115.861 115.700 0.006 0.000 2.387 253 S HA -0.017 4.452 4.470 -0.001 0.000 0.226 253 S C 1.814 176.292 174.600 -0.202 0.000 1.026 253 S CA 0.298 58.445 58.200 -0.087 0.000 0.972 253 S CB -0.183 62.968 63.200 -0.081 0.000 0.814 253 S HN 0.198 nan 8.310 nan 0.000 0.477 254 L N 2.146 123.269 121.223 -0.166 0.000 2.017 254 L HA 0.053 4.392 4.340 -0.001 0.000 0.208 254 L C 2.295 179.099 176.870 -0.111 0.000 1.073 254 L CA 1.717 56.441 54.840 -0.194 0.000 0.745 254 L CB -1.082 40.900 42.059 -0.128 0.000 0.894 254 L HN 0.233 nan 8.230 nan 0.000 0.432 255 V N 0.406 120.288 119.914 -0.052 0.000 2.546 255 V HA -0.311 3.808 4.120 -0.001 0.000 0.254 255 V C 2.730 178.776 176.094 -0.080 0.000 1.076 255 V CA 1.506 63.808 62.300 0.004 0.000 1.087 255 V CB -1.601 30.318 31.823 0.160 0.000 0.674 255 V HN 0.618 nan 8.190 nan 0.000 0.470 256 A N -1.304 121.353 122.820 -0.272 0.000 2.119 256 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 256 A C 1.834 179.411 177.584 -0.011 0.000 1.153 256 A CA 1.166 52.974 52.037 -0.382 0.000 0.692 256 A CB -0.593 18.050 19.000 -0.596 0.000 0.799 256 A HN 0.653 nan 8.150 nan 0.000 0.458 257 H N -1.257 117.716 119.070 -0.161 0.000 2.539 257 H HA 0.344 4.900 4.556 -0.001 0.000 0.269 257 H C 0.506 175.783 175.328 -0.085 0.000 0.980 257 H CA -0.014 55.970 56.048 -0.107 0.000 1.152 257 H CB -0.154 29.552 29.762 -0.094 0.000 1.407 257 H HN 0.414 nan 8.280 nan 0.000 0.564 258 M N 0.378 119.992 119.600 0.023 0.000 2.291 258 M HA 0.158 4.638 4.480 -0.001 0.000 0.324 258 M C 0.363 176.652 176.300 -0.018 0.000 1.148 258 M CA -0.630 54.666 55.300 -0.008 0.000 1.104 258 M CB 0.954 33.544 32.600 -0.018 0.000 1.483 258 M HN -0.160 nan 8.290 nan 0.000 0.467 259 K N 2.798 123.183 120.400 -0.026 0.000 2.511 259 K HA 0.033 4.352 4.320 -0.001 0.000 0.280 259 K C -2.253 174.340 176.600 -0.012 0.000 1.008 259 K CA -0.497 55.775 56.287 -0.025 0.000 1.050 259 K CB -0.149 32.333 32.500 -0.030 0.000 0.889 259 K HN 0.212 nan 8.250 nan 0.000 0.484 260 P HA 0.013 nan 4.420 nan 0.000 0.267 260 P C 0.481 177.783 177.300 0.004 0.000 1.205 260 P CA 0.412 63.515 63.100 0.004 0.000 0.765 260 P CB 0.957 32.657 31.700 0.001 0.000 0.828 261 G N 1.833 110.642 108.800 0.015 0.000 2.175 261 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.244 261 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.244 261 G C 0.433 175.337 174.900 0.008 0.000 0.982 261 G CA 0.048 45.156 45.100 0.013 0.000 0.641 261 G HN 0.868 nan 8.290 nan 0.000 0.527 262 A N -0.294 122.526 122.820 0.000 0.000 2.520 262 A HA 0.559 4.878 4.320 -0.001 0.000 0.235 262 A C 0.611 178.189 177.584 -0.009 0.000 1.065 262 A CA 0.918 52.945 52.037 -0.016 0.000 0.764 262 A CB 0.660 19.642 19.000 -0.030 0.000 1.002 262 A HN 1.230 nan 8.150 nan 0.000 0.502 263 V N 2.836 122.731 119.914 -0.031 0.000 2.483 263 V HA 0.476 4.596 4.120 -0.001 0.000 0.295 263 V C -0.497 175.528 176.094 -0.116 0.000 1.035 263 V CA -0.380 61.897 62.300 -0.038 0.000 0.896 263 V CB 1.328 33.146 31.823 -0.009 0.000 0.986 263 V HN 0.690 nan 8.190 nan 0.000 0.447 264 L N 4.898 126.003 121.223 -0.196 0.000 2.356 264 L HA 0.600 4.939 4.340 -0.001 0.000 0.277 264 L C -0.445 176.342 176.870 -0.138 0.000 0.996 264 L CA -0.222 54.423 54.840 -0.325 0.000 0.822 264 L CB 2.042 43.554 42.059 -0.911 0.000 1.256 264 L HN 0.381 nan 8.230 nan 0.000 0.413 265 V N 1.920 121.855 119.914 0.034 0.000 2.334 265 V HA 0.314 4.434 4.120 -0.001 0.000 0.281 265 V C -0.563 175.538 176.094 0.012 0.000 1.016 265 V CA -0.508 61.812 62.300 0.034 0.000 0.832 265 V CB 1.511 33.284 31.823 -0.083 0.000 0.999 265 V HN 0.610 nan 8.190 nan 0.000 0.439 266 D N 4.556 124.865 120.400 -0.153 0.000 2.499 266 D HA 0.344 4.983 4.640 -0.001 0.000 0.225 266 D C 1.110 177.228 176.300 -0.303 0.000 1.124 266 D CA -0.179 53.478 54.000 -0.571 0.000 0.938 266 D CB 0.849 41.161 40.800 -0.813 0.000 1.014 266 D HN 0.478 nan 8.370 nan 0.000 0.517 267 I N 1.617 122.051 120.570 -0.227 0.000 2.361 267 I HA -0.228 3.941 4.170 -0.001 0.000 0.251 267 I C 2.143 178.153 176.117 -0.179 0.000 1.133 267 I CA 0.736 61.947 61.300 -0.148 0.000 1.413 267 I CB -0.055 37.882 38.000 -0.107 0.000 1.073 267 I HN 0.330 nan 8.210 nan 0.000 0.424 268 A N 0.742 123.425 122.820 -0.229 0.000 2.239 268 A HA -0.083 4.236 4.320 -0.001 0.000 0.209 268 A C 2.209 179.675 177.584 -0.196 0.000 1.171 268 A CA 0.481 52.398 52.037 -0.200 0.000 0.768 268 A CB -0.626 18.254 19.000 -0.201 0.000 0.790 268 A HN 0.342 nan 8.150 nan 0.000 0.478 269 I N 2.303 122.751 120.570 -0.204 0.000 2.194 269 I HA -0.322 3.847 4.170 -0.001 0.000 0.246 269 I C 2.104 178.128 176.117 -0.155 0.000 1.093 269 I CA 2.115 63.323 61.300 -0.154 0.000 1.355 269 I CB -1.234 36.696 38.000 -0.116 0.000 1.046 269 I HN 0.771 nan 8.210 nan 0.000 0.413 270 N N -0.022 118.542 118.700 -0.225 0.000 2.348 270 N HA -0.219 4.521 4.740 -0.001 0.000 0.185 270 N C 1.126 176.466 175.510 -0.283 0.000 1.019 270 N CA 0.786 53.624 53.050 -0.352 0.000 0.880 270 N CB -0.142 37.959 38.487 -0.643 0.000 0.965 270 N HN 0.396 nan 8.380 nan 0.000 0.437 271 Q N -0.596 119.104 119.800 -0.166 0.000 2.186 271 Q HA 0.192 4.531 4.340 -0.001 0.000 0.241 271 Q C 0.563 176.539 176.000 -0.040 0.000 0.849 271 Q CA 0.324 56.092 55.803 -0.058 0.000 1.053 271 Q CB 1.410 30.132 28.738 -0.026 0.000 1.146 271 Q HN 0.664 nan 8.270 nan 0.000 0.475 272 G N -0.185 108.584 108.800 -0.052 0.000 2.391 272 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.204 272 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.204 272 G C 0.415 175.291 174.900 -0.040 0.000 1.012 272 G CA -0.085 44.997 45.100 -0.030 0.000 0.651 272 G HN 0.826 nan 8.290 nan 0.000 0.494 273 G N -1.607 107.141 108.800 -0.086 0.000 2.777 273 G HA2 0.219 4.178 3.960 -0.001 0.000 0.686 273 G HA3 0.219 4.178 3.960 -0.001 0.000 0.686 273 G C 1.056 175.883 174.900 -0.122 0.000 1.177 273 G CA 0.717 45.736 45.100 -0.135 0.000 0.775 273 G HN 2.113 nan 8.290 nan 0.000 0.613 274 C N 0.730 119.881 119.300 -0.249 0.000 2.906 274 C HA 0.654 5.113 4.460 -0.001 0.000 0.274 274 C C 1.105 176.147 174.990 0.087 0.000 1.257 274 C CA -0.890 58.059 59.018 -0.114 0.000 1.695 274 C CB -1.497 26.167 27.740 -0.126 0.000 1.958 274 C HN 0.558 nan 8.230 nan 0.000 0.619 275 F N 1.958 121.934 119.950 0.044 0.000 2.404 275 F HA 0.306 4.832 4.527 -0.001 0.000 0.345 275 F C 1.725 177.634 175.800 0.182 0.000 1.110 275 F CA -0.623 57.447 58.000 0.118 0.000 1.130 275 F CB 0.750 39.831 39.000 0.134 0.000 1.129 275 F HN 0.157 nan 8.300 nan 0.000 0.500 276 E N 2.652 123.066 120.200 0.356 0.000 2.130 276 E HA -0.166 4.183 4.350 -0.001 0.000 0.196 276 E C 2.096 178.832 176.600 0.227 0.000 0.998 276 E CA 1.291 57.825 56.400 0.223 0.000 0.806 276 E CB -0.063 29.731 29.700 0.156 0.000 0.738 276 E HN 0.928 nan 8.360 nan 0.000 0.459 277 G N 0.018 109.007 108.800 0.315 0.000 2.985 277 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.209 277 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.209 277 G C 0.214 175.333 174.900 0.365 0.000 1.165 277 G CA 0.168 45.375 45.100 0.178 0.000 0.776 277 G HN 0.165 nan 8.290 nan 0.000 0.541 278 S N 0.228 116.285 115.700 0.596 0.000 2.585 278 S HA 0.626 5.096 4.470 -0.001 0.000 0.273 278 S C 0.016 174.803 174.600 0.311 0.000 1.339 278 S CA -0.639 57.937 58.200 0.626 0.000 1.028 278 S CB 1.355 64.840 63.200 0.474 0.000 0.906 278 S HN 0.712 nan 8.310 nan 0.000 0.528 279 R N -0.998 119.676 120.500 0.291 0.000 2.604 279 R HA 0.517 4.856 4.340 -0.001 0.000 0.270 279 R C -3.720 172.624 176.300 0.073 0.000 1.052 279 R CA -2.085 54.040 56.100 0.042 0.000 0.902 279 R CB 0.203 30.386 30.300 -0.196 0.000 1.233 279 R HN 0.248 nan 8.270 nan 0.000 0.455 280 P HA -0.041 nan 4.420 nan 0.000 0.258 280 P C -0.406 176.887 177.300 -0.011 0.000 1.187 280 P CA 0.538 63.632 63.100 -0.010 0.000 0.767 280 P CB 0.695 32.376 31.700 -0.032 0.000 0.770 281 T N 0.186 114.734 114.554 -0.009 0.000 2.919 281 T HA 0.794 5.143 4.350 -0.001 0.000 0.282 281 T C -0.025 174.613 174.700 -0.103 0.000 1.020 281 T CA -0.607 61.475 62.100 -0.030 0.000 0.994 281 T CB 1.408 70.266 68.868 -0.017 0.000 1.180 281 T HN 0.359 nan 8.240 nan 0.000 0.566 282 T N -1.911 112.589 114.554 -0.089 0.000 2.916 282 T HA 0.441 4.790 4.350 -0.001 0.000 0.292 282 T C 0.416 175.038 174.700 -0.129 0.000 1.064 282 T CA -0.860 61.184 62.100 -0.092 0.000 1.011 282 T CB 0.966 69.838 68.868 0.006 0.000 1.152 282 T HN 0.562 nan 8.240 nan 0.000 0.510 283 Y N 0.628 120.895 120.300 -0.055 0.000 2.193 283 Y HA -0.203 4.347 4.550 -0.001 0.000 0.285 283 Y C 2.285 178.147 175.900 -0.063 0.000 1.166 283 Y CA 1.833 59.912 58.100 -0.035 0.000 1.181 283 Y CB -0.228 38.242 38.460 0.018 0.000 0.976 283 Y HN 0.685 nan 8.280 nan 0.000 0.520 284 D N -1.333 119.085 120.400 0.028 0.000 2.123 284 D HA -0.150 4.489 4.640 -0.001 0.000 0.196 284 D C 0.344 176.357 176.300 -0.479 0.000 0.992 284 D CA 1.574 55.439 54.000 -0.225 0.000 0.833 284 D CB -0.191 40.451 40.800 -0.264 0.000 0.954 284 D HN 0.394 nan 8.370 nan 0.000 0.455 285 H N -1.041 118.046 119.070 0.028 0.000 2.448 285 H HA 0.178 4.733 4.556 -0.001 0.000 0.237 285 H C -1.729 173.572 175.328 -0.045 0.000 1.391 285 H CA -1.189 54.870 56.048 0.018 0.000 1.477 285 H CB 1.796 31.570 29.762 0.020 0.000 1.520 285 H HN 0.103 nan 8.280 nan 0.000 0.502 286 P HA -0.063 nan 4.420 nan 0.000 0.224 286 P C 0.733 177.816 177.300 -0.362 0.000 1.157 286 P CA 0.781 63.666 63.100 -0.358 0.000 0.799 286 P CB 0.575 32.015 31.700 -0.434 0.000 0.809 287 T N -1.754 112.739 114.554 -0.103 0.000 2.908 287 T HA 0.675 5.025 4.350 -0.001 0.000 0.290 287 T C -0.691 174.081 174.700 0.120 0.000 1.034 287 T CA -0.852 61.200 62.100 -0.080 0.000 1.010 287 T CB 1.746 70.566 68.868 -0.081 0.000 1.068 287 T HN 0.054 nan 8.240 nan 0.000 0.481 288 F N -0.748 119.227 119.950 0.041 0.000 2.631 288 F HA 0.863 5.388 4.527 -0.002 0.000 0.308 288 F C -0.428 175.380 175.800 0.015 0.000 1.097 288 F CA -1.859 56.149 58.000 0.014 0.000 0.952 288 F CB 0.915 39.899 39.000 -0.026 0.000 1.307 288 F HN 0.868 nan 8.300 nan 0.000 0.450 289 A N 1.788 124.692 122.820 0.140 0.000 2.409 289 A HA 0.589 4.909 4.320 -0.001 0.000 0.262 289 A C -0.580 177.001 177.584 -0.005 0.000 1.113 289 A CA -0.118 51.939 52.037 0.033 0.000 0.790 289 A CB 0.641 19.663 19.000 0.036 0.000 1.046 289 A HN 1.799 nan 8.150 nan 0.000 0.496 290 V N 4.668 124.488 119.914 -0.156 0.000 2.531 290 V HA 0.590 4.709 4.120 -0.001 0.000 0.301 290 V C 0.477 176.523 176.094 -0.080 0.000 1.034 290 V CA -0.346 61.797 62.300 -0.260 0.000 0.865 290 V CB 0.463 31.920 31.823 -0.611 0.000 0.995 290 V HN 1.156 nan 8.190 nan 0.000 0.424 291 H N 3.428 122.461 119.070 -0.062 0.000 1.452 291 H HA -0.213 4.342 4.556 -0.002 0.000 0.090 291 H C 0.206 175.529 175.328 -0.009 0.000 0.964 291 H CA 1.973 58.007 56.048 -0.023 0.000 1.901 291 H CB -0.751 29.006 29.762 -0.009 0.000 2.257 291 H HN 0.871 nan 8.280 nan 0.000 0.961 292 D N 2.053 122.551 120.400 0.164 0.000 2.358 292 D HA 0.087 4.726 4.640 -0.001 0.000 0.224 292 D C 0.831 177.172 176.300 0.069 0.000 1.123 292 D CA 0.784 54.833 54.000 0.082 0.000 0.833 292 D CB 0.093 40.926 40.800 0.056 0.000 0.946 292 D HN 0.426 nan 8.370 nan 0.000 0.505 293 T N -2.070 112.539 114.554 0.091 0.000 2.949 293 T HA 0.601 4.951 4.350 -0.001 0.000 0.287 293 T C -0.426 174.334 174.700 0.100 0.000 1.034 293 T CA -0.876 61.284 62.100 0.099 0.000 1.018 293 T CB 2.295 71.255 68.868 0.153 0.000 1.135 293 T HN -0.143 nan 8.240 nan 0.000 0.532 294 L N 1.365 122.651 121.223 0.106 0.000 2.325 294 L HA 0.663 5.002 4.340 -0.001 0.000 0.281 294 L C -1.465 175.469 176.870 0.107 0.000 1.004 294 L CA -0.707 54.175 54.840 0.070 0.000 0.823 294 L CB 0.959 43.048 42.059 0.050 0.000 1.236 294 L HN 0.656 nan 8.230 nan 0.000 0.415 295 F N 4.059 123.780 119.950 -0.381 0.000 2.422 295 F HA 0.401 4.928 4.527 -0.001 0.000 0.333 295 F C -0.725 174.844 175.800 -0.385 0.000 1.095 295 F CA -0.445 57.284 58.000 -0.452 0.000 1.038 295 F CB 1.366 39.803 39.000 -0.938 0.000 1.156 295 F HN 0.332 nan 8.300 nan 0.000 0.483 296 Y N 2.615 122.774 120.300 -0.235 0.000 2.332 296 Y HA 0.447 4.996 4.550 -0.002 0.000 0.326 296 Y C -0.909 174.913 175.900 -0.129 0.000 0.978 296 Y CA -0.828 57.149 58.100 -0.205 0.000 1.205 296 Y CB 1.142 39.461 38.460 -0.235 0.000 1.131 296 Y HN 0.578 nan 8.280 nan 0.000 0.462 297 C N 6.343 125.545 119.300 -0.163 0.000 3.359 297 C HA 0.381 4.841 4.460 -0.001 0.000 0.194 297 C C -0.491 174.404 174.990 -0.158 0.000 1.659 297 C CA -1.003 57.984 59.018 -0.053 0.000 1.338 297 C CB -1.275 26.543 27.740 0.129 0.000 2.109 297 C HN 0.581 nan 8.230 nan 0.000 0.518 298 V N 1.905 121.655 119.914 -0.274 0.000 2.488 298 V HA 0.372 4.491 4.120 -0.001 0.000 0.277 298 V C 1.252 177.240 176.094 -0.177 0.000 1.046 298 V CA 0.711 62.821 62.300 -0.316 0.000 0.986 298 V CB 1.289 32.756 31.823 -0.594 0.000 0.989 298 V HN 0.743 nan 8.190 nan 0.000 0.475 299 A N 4.329 127.059 122.820 -0.149 0.000 2.132 299 A HA 0.054 4.373 4.320 -0.001 0.000 0.213 299 A C 1.184 178.698 177.584 -0.116 0.000 1.154 299 A CA 0.573 52.526 52.037 -0.140 0.000 0.753 299 A CB -0.182 18.742 19.000 -0.127 0.000 0.826 299 A HN 0.868 nan 8.150 nan 0.000 0.469 300 N N -0.410 118.257 118.700 -0.055 0.000 2.610 300 N HA 0.194 4.933 4.740 -0.001 0.000 0.309 300 N C 0.588 176.187 175.510 0.149 0.000 1.536 300 N CA -0.304 52.763 53.050 0.028 0.000 0.954 300 N CB -0.273 38.254 38.487 0.066 0.000 1.310 300 N HN 0.329 nan 8.380 nan 0.000 0.502 301 M N 0.283 119.938 119.600 0.092 0.000 2.113 301 M HA -0.121 4.358 4.480 -0.001 0.000 0.255 301 M C -0.762 175.720 176.300 0.303 0.000 1.073 301 M CA 2.297 57.734 55.300 0.228 0.000 1.091 301 M CB -1.524 31.148 32.600 0.120 0.000 1.309 301 M HN 0.108 nan 8.290 nan 0.000 0.407 302 P HA -0.103 nan 4.420 nan 0.000 0.226 302 P C 0.748 178.133 177.300 0.141 0.000 1.146 302 P CA 1.496 64.672 63.100 0.127 0.000 0.773 302 P CB -0.274 31.474 31.700 0.079 0.000 0.772 303 A N 0.013 122.944 122.820 0.186 0.000 2.067 303 A HA -0.126 4.194 4.320 -0.001 0.000 0.219 303 A C 2.112 179.765 177.584 0.114 0.000 1.158 303 A CA 1.786 53.914 52.037 0.151 0.000 0.661 303 A CB -1.204 17.886 19.000 0.149 0.000 0.801 303 A HN 0.345 nan 8.150 nan 0.000 0.452 304 S N -0.756 114.921 115.700 -0.038 0.000 2.593 304 S HA 0.204 4.673 4.470 -0.001 0.000 0.217 304 S C 0.483 175.046 174.600 -0.062 0.000 0.966 304 S CA 0.525 58.614 58.200 -0.185 0.000 0.914 304 S CB -0.282 62.600 63.200 -0.529 0.000 0.776 304 S HN 0.956 nan 8.310 nan 0.000 0.523 305 V N -2.046 117.878 119.914 0.016 0.000 2.656 305 V HA 0.452 4.572 4.120 -0.001 0.000 0.312 305 V C -2.141 173.986 176.094 0.055 0.000 1.181 305 V CA -1.497 60.815 62.300 0.019 0.000 1.250 305 V CB 0.576 32.417 31.823 0.030 0.000 1.468 305 V HN 0.020 nan 8.190 nan 0.000 0.651 306 P HA -0.117 nan 4.420 nan 0.000 0.218 306 P C 1.471 178.832 177.300 0.102 0.000 1.149 306 P CA 1.343 64.495 63.100 0.087 0.000 0.817 306 P CB 0.350 32.112 31.700 0.104 0.000 0.785 307 K N -0.198 120.261 120.400 0.099 0.000 2.044 307 K HA -0.096 4.224 4.320 -0.001 0.000 0.210 307 K C 2.142 178.884 176.600 0.237 0.000 1.049 307 K CA 1.710 58.102 56.287 0.175 0.000 0.927 307 K CB -1.567 30.981 32.500 0.080 0.000 0.713 307 K HN 0.221 nan 8.250 nan 0.000 0.443 308 T N 1.288 115.925 114.554 0.138 0.000 2.732 308 T HA -0.093 4.256 4.350 -0.001 0.000 0.261 308 T C 2.293 177.085 174.700 0.154 0.000 1.040 308 T CA 1.885 64.063 62.100 0.131 0.000 1.145 308 T CB -0.229 68.685 68.868 0.078 0.000 0.866 308 T HN 0.421 nan 8.240 nan 0.000 0.427 309 S N 1.162 116.933 115.700 0.119 0.000 2.377 309 S HA -0.088 4.381 4.470 -0.001 0.000 0.223 309 S C 2.215 176.862 174.600 0.078 0.000 1.030 309 S CA 1.229 59.490 58.200 0.101 0.000 0.970 309 S CB -1.139 62.118 63.200 0.095 0.000 0.830 309 S HN 0.370 nan 8.310 nan 0.000 0.473 310 T N 1.446 116.021 114.554 0.036 0.000 2.665 310 T HA -0.118 4.231 4.350 -0.001 0.000 0.268 310 T C 1.399 175.998 174.700 -0.170 0.000 1.035 310 T CA 2.027 64.069 62.100 -0.097 0.000 1.151 310 T CB -0.581 68.151 68.868 -0.226 0.000 0.862 310 T HN 0.589 nan 8.240 nan 0.000 0.438 311 Y N 0.984 121.309 120.300 0.042 0.000 2.286 311 Y HA 0.204 4.753 4.550 -0.001 0.000 0.293 311 Y C 2.660 178.578 175.900 0.030 0.000 1.124 311 Y CA 0.368 58.488 58.100 0.033 0.000 1.178 311 Y CB -0.778 37.697 38.460 0.025 0.000 1.010 311 Y HN 0.173 nan 8.280 nan 0.000 0.536 312 A N 0.194 123.118 122.820 0.173 0.000 1.892 312 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 312 A C 2.185 179.807 177.584 0.063 0.000 1.188 312 A CA 1.943 54.046 52.037 0.109 0.000 0.631 312 A CB -1.127 17.933 19.000 0.100 0.000 0.822 312 A HN 0.415 nan 8.150 nan 0.000 0.447 313 L N 0.272 121.519 121.223 0.040 0.000 1.994 313 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 313 L C 2.815 179.632 176.870 -0.088 0.000 1.071 313 L CA 3.085 57.909 54.840 -0.027 0.000 0.745 313 L CB -0.964 41.087 42.059 -0.013 0.000 0.892 313 L HN 0.586 nan 8.230 nan 0.000 0.431 314 T N -3.851 110.671 114.554 -0.052 0.000 2.985 314 T HA -0.071 4.278 4.350 -0.001 0.000 0.266 314 T C 1.800 176.508 174.700 0.012 0.000 1.076 314 T CA 0.841 62.913 62.100 -0.047 0.000 1.135 314 T CB -0.627 68.216 68.868 -0.042 0.000 0.890 314 T HN 0.261 nan 8.240 nan 0.000 0.480 315 N N 2.518 121.249 118.700 0.052 0.000 2.091 315 N HA -0.046 4.693 4.740 -0.001 0.000 0.193 315 N C 2.047 177.592 175.510 0.058 0.000 1.021 315 N CA 1.761 54.854 53.050 0.071 0.000 0.862 315 N CB -0.685 37.853 38.487 0.086 0.000 1.018 315 N HN 0.670 nan 8.380 nan 0.000 0.429 316 A N -0.205 122.630 122.820 0.026 0.000 1.943 316 A HA -0.021 4.298 4.320 -0.001 0.000 0.213 316 A C 2.287 179.904 177.584 0.055 0.000 1.181 316 A CA 1.685 53.743 52.037 0.036 0.000 0.653 316 A CB -0.767 18.223 19.000 -0.016 0.000 0.833 316 A HN 0.476 nan 8.150 nan 0.000 0.451 317 T N -3.464 111.053 114.554 -0.061 0.000 2.978 317 T HA -0.060 4.290 4.350 -0.001 0.000 0.262 317 T C 1.792 176.610 174.700 0.197 0.000 1.063 317 T CA 1.464 63.533 62.100 -0.051 0.000 1.140 317 T CB -0.323 68.290 68.868 -0.425 0.000 0.886 317 T HN 0.088 nan 8.240 nan 0.000 0.470 318 M N 2.778 122.451 119.600 0.122 0.000 2.088 318 M HA 0.042 4.522 4.480 -0.001 0.000 0.256 318 M C -1.111 175.268 176.300 0.131 0.000 1.071 318 M CA 1.163 56.537 55.300 0.123 0.000 1.097 318 M CB -1.360 31.288 32.600 0.081 0.000 1.315 318 M HN 0.163 nan 8.290 nan 0.000 0.406 319 P HA -0.173 nan 4.420 nan 0.000 0.217 319 P C 0.883 178.149 177.300 -0.058 0.000 1.148 319 P CA 1.545 64.638 63.100 -0.012 0.000 0.828 319 P CB -0.285 31.356 31.700 -0.098 0.000 0.783 320 Y N -1.671 118.682 120.300 0.087 0.000 2.365 320 Y HA -0.076 4.473 4.550 -0.001 0.000 0.293 320 Y C 2.365 178.285 175.900 0.033 0.000 1.119 320 Y CA 0.529 58.682 58.100 0.089 0.000 1.203 320 Y CB -1.206 37.386 38.460 0.221 0.000 1.026 320 Y HN -0.267 nan 8.280 nan 0.000 0.549 321 V N 0.315 120.400 119.914 0.284 0.000 2.343 321 V HA -0.306 3.813 4.120 -0.001 0.000 0.247 321 V C 2.228 178.328 176.094 0.010 0.000 1.051 321 V CA 1.737 64.131 62.300 0.157 0.000 1.036 321 V CB -0.786 31.154 31.823 0.195 0.000 0.654 321 V HN 0.391 nan 8.190 nan 0.000 0.451 322 L N -0.427 120.807 121.223 0.017 0.000 2.046 322 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 322 L C 2.553 179.380 176.870 -0.072 0.000 1.077 322 L CA 1.716 56.542 54.840 -0.023 0.000 0.747 322 L CB -0.634 41.426 42.059 0.002 0.000 0.896 322 L HN 0.382 nan 8.230 nan 0.000 0.432 323 E N 0.100 120.271 120.200 -0.049 0.000 2.106 323 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 323 E C 2.359 178.933 176.600 -0.042 0.000 0.984 323 E CA 0.849 57.240 56.400 -0.016 0.000 0.806 323 E CB -0.045 29.667 29.700 0.020 0.000 0.750 323 E HN 0.422 nan 8.360 nan 0.000 0.458 324 L N 0.534 121.705 121.223 -0.086 0.000 1.994 324 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 324 L C 2.590 179.376 176.870 -0.140 0.000 1.071 324 L CA 1.186 55.958 54.840 -0.113 0.000 0.745 324 L CB -0.466 41.468 42.059 -0.210 0.000 0.892 324 L HN 0.150 nan 8.230 nan 0.000 0.431 325 A N -0.318 122.369 122.820 -0.222 0.000 1.877 325 A HA -0.232 4.087 4.320 -0.001 0.000 0.216 325 A C 1.964 179.379 177.584 -0.282 0.000 1.186 325 A CA 1.984 53.768 52.037 -0.421 0.000 0.620 325 A CB -0.575 17.985 19.000 -0.733 0.000 0.822 325 A HN 0.354 nan 8.150 nan 0.000 0.443 326 D N -0.985 119.301 120.400 -0.191 0.000 2.097 326 D HA -0.114 4.525 4.640 -0.001 0.000 0.195 326 D C 1.378 177.459 176.300 -0.364 0.000 0.989 326 D CA 1.442 55.278 54.000 -0.272 0.000 0.827 326 D CB -0.239 40.141 40.800 -0.699 0.000 0.966 326 D HN 0.654 nan 8.370 nan 0.000 0.456 327 H N -1.281 117.789 119.070 -0.000 0.000 2.986 327 H HA 0.418 4.973 4.556 -0.001 0.000 0.267 327 H C 1.179 176.464 175.328 -0.072 0.000 1.072 327 H CA 0.598 56.624 56.048 -0.036 0.000 1.202 327 H CB 0.836 30.565 29.762 -0.055 0.000 1.535 327 H HN 0.108 nan 8.280 nan 0.000 0.522 328 G N 1.638 110.443 108.800 0.008 0.000 2.755 328 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.686 328 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.686 328 G C 0.923 175.793 174.900 -0.050 0.000 1.427 328 G CA -0.106 44.980 45.100 -0.022 0.000 0.873 328 G HN 0.471 nan 8.290 nan 0.000 0.580 329 W N 1.863 123.103 121.300 -0.099 0.000 2.363 329 W HA -0.075 4.585 4.660 -0.001 0.000 0.296 329 W C 1.874 178.328 176.519 -0.109 0.000 1.212 329 W CA 1.384 58.652 57.345 -0.128 0.000 1.260 329 W CB -0.518 28.844 29.460 -0.163 0.000 1.131 329 W HN 0.702 nan 8.180 nan 0.000 0.530 330 R N 1.033 120.813 120.500 -1.199 0.000 2.062 330 R HA -0.051 4.288 4.340 -0.001 0.000 0.229 330 R C 2.802 178.806 176.300 -0.494 0.000 1.128 330 R CA 2.000 57.376 56.100 -1.207 0.000 0.960 330 R CB -0.638 28.878 30.300 -1.307 0.000 0.855 330 R HN 0.196 nan 8.270 nan 0.000 0.432 331 A N 0.550 123.164 122.820 -0.343 0.000 1.930 331 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 331 A C 2.252 179.760 177.584 -0.127 0.000 1.175 331 A CA 1.525 53.445 52.037 -0.195 0.000 0.627 331 A CB -0.533 18.384 19.000 -0.139 0.000 0.815 331 A HN 0.463 nan 8.150 nan 0.000 0.443 332 A N -0.866 121.913 122.820 -0.068 0.000 1.877 332 A HA -0.181 4.138 4.320 -0.001 0.000 0.216 332 A C 2.266 179.845 177.584 -0.009 0.000 1.186 332 A CA 1.720 53.755 52.037 -0.003 0.000 0.620 332 A CB -1.261 17.755 19.000 0.028 0.000 0.822 332 A HN 0.596 nan 8.150 nan 0.000 0.443 333 C N -1.443 117.853 119.300 -0.006 0.000 2.432 333 C HA 0.031 4.490 4.460 -0.001 0.000 0.280 333 C C 2.745 177.734 174.990 -0.002 0.000 1.353 333 C CA 0.918 59.956 59.018 0.034 0.000 1.766 333 C CB -1.345 26.457 27.740 0.103 0.000 1.924 333 C HN 0.619 nan 8.230 nan 0.000 0.509 334 R N 0.769 121.234 120.500 -0.058 0.000 2.115 334 R HA -0.066 4.273 4.340 -0.001 0.000 0.226 334 R C 1.988 178.258 176.300 -0.051 0.000 1.100 334 R CA 1.325 57.387 56.100 -0.063 0.000 0.980 334 R CB -0.059 30.178 30.300 -0.106 0.000 0.875 334 R HN 0.438 nan 8.270 nan 0.000 0.445 335 S N -0.064 115.599 115.700 -0.061 0.000 2.528 335 S HA 0.055 4.524 4.470 -0.001 0.000 0.219 335 S C 0.150 174.732 174.600 -0.030 0.000 0.985 335 S CA -0.008 58.154 58.200 -0.063 0.000 0.914 335 S CB 0.244 63.379 63.200 -0.108 0.000 0.776 335 S HN 0.180 nan 8.310 nan 0.000 0.526 336 N N 0.901 119.600 118.700 -0.001 0.000 2.609 336 N HA 0.327 5.066 4.740 -0.001 0.000 0.268 336 N C -2.768 172.781 175.510 0.065 0.000 1.106 336 N CA -1.890 51.179 53.050 0.032 0.000 0.823 336 N CB 1.640 40.153 38.487 0.043 0.000 1.263 336 N HN -0.182 nan 8.380 nan 0.000 0.533 337 P HA -0.011 nan 4.420 nan 0.000 0.222 337 P C 0.809 178.165 177.300 0.095 0.000 1.147 337 P CA 0.767 63.907 63.100 0.067 0.000 0.790 337 P CB 0.446 32.178 31.700 0.052 0.000 0.780 338 A N -0.727 122.168 122.820 0.125 0.000 1.898 338 A HA -0.081 4.238 4.320 -0.001 0.000 0.214 338 A C 2.175 179.874 177.584 0.191 0.000 1.183 338 A CA 0.884 53.019 52.037 0.162 0.000 0.622 338 A CB -1.472 17.659 19.000 0.219 0.000 0.824 338 A HN 0.125 nan 8.150 nan 0.000 0.444 339 L N -0.542 120.827 121.223 0.242 0.000 2.017 339 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 339 L C 3.015 179.971 176.870 0.142 0.000 1.073 339 L CA 1.286 56.262 54.840 0.227 0.000 0.745 339 L CB -0.452 41.741 42.059 0.223 0.000 0.894 339 L HN 0.440 nan 8.230 nan 0.000 0.432 340 A N -0.339 122.554 122.820 0.122 0.000 1.948 340 A HA -0.258 4.062 4.320 -0.001 0.000 0.220 340 A C 2.141 179.790 177.584 0.108 0.000 1.177 340 A CA 1.721 53.825 52.037 0.112 0.000 0.636 340 A CB -0.455 18.601 19.000 0.094 0.000 0.815 340 A HN 0.328 nan 8.150 nan 0.000 0.449 341 K N -0.709 119.751 120.400 0.101 0.000 2.442 341 K HA -0.098 4.221 4.320 -0.001 0.000 0.198 341 K C 1.754 178.406 176.600 0.087 0.000 1.044 341 K CA 0.953 57.294 56.287 0.090 0.000 0.948 341 K CB -0.381 32.167 32.500 0.080 0.000 0.762 341 K HN 0.532 nan 8.250 nan 0.000 0.472 342 G N 0.631 109.488 108.800 0.095 0.000 2.744 342 G HA2 0.011 3.970 3.960 -0.001 0.000 0.211 342 G HA3 0.011 3.970 3.960 -0.001 0.000 0.211 342 G C 0.569 175.514 174.900 0.075 0.000 1.146 342 G CA -0.361 44.794 45.100 0.092 0.000 0.787 342 G HN 0.107 nan 8.290 nan 0.000 0.534 343 L N 1.734 123.002 121.223 0.075 0.000 2.640 343 L HA 0.028 4.367 4.340 -0.001 0.000 0.280 343 L C 1.341 178.235 176.870 0.040 0.000 1.229 343 L CA -0.152 54.714 54.840 0.043 0.000 0.919 343 L CB 1.086 43.188 42.059 0.072 0.000 1.168 343 L HN 0.076 nan 8.230 nan 0.000 0.496 344 S N -0.249 115.452 115.700 0.002 0.000 2.811 344 S HA 0.129 4.599 4.470 -0.001 0.000 0.237 344 S C 0.385 174.988 174.600 0.005 0.000 1.038 344 S CA 0.448 58.655 58.200 0.013 0.000 0.881 344 S CB 0.772 63.968 63.200 -0.007 0.000 0.815 344 S HN 0.812 nan 8.310 nan 0.000 0.582 345 T N 0.006 114.539 114.554 -0.036 0.000 2.900 345 T HA 0.687 5.036 4.350 -0.001 0.000 0.295 345 T C -1.458 173.217 174.700 -0.043 0.000 1.044 345 T CA -0.521 61.560 62.100 -0.031 0.000 0.995 345 T CB 2.097 70.941 68.868 -0.041 0.000 1.072 345 T HN 0.254 nan 8.240 nan 0.000 0.473 346 H N 0.836 119.816 119.070 -0.150 0.000 3.224 346 H HA 0.324 4.880 4.556 -0.001 0.000 0.331 346 H C -0.393 174.892 175.328 -0.071 0.000 1.002 346 H CA -0.446 55.486 56.048 -0.194 0.000 1.473 346 H CB 0.626 30.221 29.762 -0.277 0.000 1.830 346 H HN 0.989 nan 8.280 nan 0.000 0.485 347 E N 3.633 123.672 120.200 -0.269 0.000 2.389 347 E HA -0.227 4.122 4.350 -0.001 0.000 0.243 347 E C 0.721 177.246 176.600 -0.123 0.000 1.154 347 E CA 0.981 57.260 56.400 -0.201 0.000 0.723 347 E CB -1.384 28.098 29.700 -0.363 0.000 1.261 347 E HN 1.212 nan 8.360 nan 0.000 0.390 348 G N -1.601 107.151 108.800 -0.080 0.000 2.141 348 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.242 348 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.242 348 G C 0.092 174.960 174.900 -0.053 0.000 0.982 348 G CA 0.110 45.172 45.100 -0.063 0.000 0.662 348 G HN 0.980 nan 8.290 nan 0.000 0.527 349 A N -0.169 122.621 122.820 -0.051 0.000 2.318 349 A HA 0.796 5.115 4.320 -0.001 0.000 0.317 349 A C -0.257 177.323 177.584 -0.006 0.000 1.159 349 A CA -0.603 51.413 52.037 -0.034 0.000 0.799 349 A CB 1.449 20.424 19.000 -0.041 0.000 1.194 349 A HN 1.454 nan 8.150 nan 0.000 0.479 350 L N 3.739 124.969 121.223 0.013 0.000 2.278 350 L HA 0.433 4.773 4.340 -0.001 0.000 0.287 350 L C 0.037 176.977 176.870 0.117 0.000 1.072 350 L CA 0.148 55.024 54.840 0.061 0.000 0.819 350 L CB 0.188 42.295 42.059 0.079 0.000 1.176 350 L HN 0.697 nan 8.230 nan 0.000 0.435 351 L N 3.254 124.553 121.223 0.128 0.000 2.640 351 L HA 0.285 4.625 4.340 -0.001 0.000 0.230 351 L C 0.916 177.985 176.870 0.332 0.000 1.123 351 L CA 0.043 54.986 54.840 0.172 0.000 0.900 351 L CB -0.057 42.064 42.059 0.103 0.000 1.146 351 L HN 0.718 nan 8.230 nan 0.000 0.484 352 S N 0.097 115.959 115.700 0.271 0.000 2.499 352 S HA 0.114 4.583 4.470 -0.001 0.000 0.279 352 S C 0.960 175.610 174.600 0.084 0.000 1.219 352 S CA -0.522 57.785 58.200 0.178 0.000 1.062 352 S CB 1.765 65.014 63.200 0.082 0.000 0.978 352 S HN 0.340 nan 8.310 nan 0.000 0.489 353 E N 3.614 123.622 120.200 -0.321 0.000 2.046 353 E HA -0.100 4.250 4.350 -0.001 0.000 0.190 353 E C 1.986 178.349 176.600 -0.395 0.000 0.982 353 E CA 0.654 56.475 56.400 -0.966 0.000 0.800 353 E CB -0.068 28.906 29.700 -1.210 0.000 0.756 353 E HN 0.682 nan 8.360 nan 0.000 0.449 354 R N 0.135 120.507 120.500 -0.214 0.000 2.083 354 R HA -0.124 4.215 4.340 -0.001 0.000 0.237 354 R C 2.221 178.485 176.300 -0.061 0.000 1.137 354 R CA 1.612 57.646 56.100 -0.110 0.000 0.951 354 R CB -0.638 29.627 30.300 -0.059 0.000 0.851 354 R HN 0.130 nan 8.270 nan 0.000 0.434 355 V N 0.397 120.293 119.914 -0.030 0.000 2.626 355 V HA -0.150 3.969 4.120 -0.001 0.000 0.252 355 V C 2.232 178.333 176.094 0.012 0.000 1.067 355 V CA 1.669 63.972 62.300 0.005 0.000 1.081 355 V CB -0.794 31.046 31.823 0.028 0.000 0.686 355 V HN 0.476 nan 8.190 nan 0.000 0.468 356 A N 0.395 123.220 122.820 0.010 0.000 1.930 356 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 356 A C 2.386 179.979 177.584 0.014 0.000 1.175 356 A CA 2.252 54.315 52.037 0.044 0.000 0.627 356 A CB -0.712 18.359 19.000 0.120 0.000 0.815 356 A HN 0.525 nan 8.150 nan 0.000 0.443 357 T N -0.293 114.243 114.554 -0.029 0.000 2.896 357 T HA -0.062 4.288 4.350 -0.001 0.000 0.263 357 T C 1.367 176.062 174.700 -0.008 0.000 1.050 357 T CA 1.095 63.181 62.100 -0.024 0.000 1.140 357 T CB -0.243 68.594 68.868 -0.051 0.000 0.877 357 T HN 0.404 nan 8.240 nan 0.000 0.457 358 D N 1.185 121.581 120.400 -0.007 0.000 2.178 358 D HA 0.051 4.690 4.640 -0.001 0.000 0.202 358 D C 1.914 178.220 176.300 0.009 0.000 0.974 358 D CA 0.773 54.774 54.000 0.002 0.000 0.841 358 D CB 0.019 40.821 40.800 0.004 0.000 0.953 358 D HN 0.325 nan 8.370 nan 0.000 0.478 359 L N -0.386 120.845 121.223 0.013 0.000 2.446 359 L HA 0.151 4.491 4.340 -0.001 0.000 0.219 359 L C 0.997 177.877 176.870 0.017 0.000 1.116 359 L CA 0.286 55.136 54.840 0.016 0.000 0.844 359 L CB 0.077 42.147 42.059 0.020 0.000 0.970 359 L HN 0.027 nan 8.230 nan 0.000 0.457 360 G N 1.275 110.086 108.800 0.018 0.000 2.385 360 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.294 360 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.294 360 G C -0.529 174.386 174.900 0.026 0.000 1.070 360 G CA 0.121 45.233 45.100 0.021 0.000 1.172 360 G HN 0.096 nan 8.290 nan 0.000 0.516 361 V N 1.156 121.093 119.914 0.039 0.000 3.012 361 V HA 0.592 4.711 4.120 -0.001 0.000 0.307 361 V C -2.147 173.990 176.094 0.071 0.000 1.166 361 V CA -1.631 60.695 62.300 0.043 0.000 0.974 361 V CB 2.621 34.465 31.823 0.035 0.000 1.040 361 V HN 0.257 nan 8.190 nan 0.000 0.428 362 P HA 0.116 nan 4.420 nan 0.000 0.262 362 P C -0.966 176.411 177.300 0.128 0.000 1.199 362 P CA 0.349 63.496 63.100 0.079 0.000 0.763 362 P CB -0.060 31.660 31.700 0.034 0.000 0.790 363 F N 3.447 123.403 119.950 0.009 0.000 2.385 363 F HA 0.501 5.028 4.527 -0.001 0.000 0.336 363 F C 0.198 176.008 175.800 0.017 0.000 1.100 363 F CA -0.222 57.786 58.000 0.013 0.000 1.116 363 F CB 1.175 40.184 39.000 0.016 0.000 1.166 363 F HN 0.221 nan 8.300 nan 0.000 0.511 364 T N 5.041 119.143 114.554 -0.753 0.000 2.886 364 T HA 0.267 4.616 4.350 -0.001 0.000 0.292 364 T C -0.823 173.270 174.700 -1.012 0.000 1.012 364 T CA -0.868 60.759 62.100 -0.789 0.000 0.982 364 T CB 1.087 69.776 68.868 -0.298 0.000 1.018 364 T HN 0.699 nan 8.240 nan 0.000 0.451 365 E N 5.126 124.841 120.200 -0.809 0.000 2.465 365 E HA 0.092 4.442 4.350 -0.001 0.000 0.260 365 E C -1.340 175.197 176.600 -0.104 0.000 0.980 365 E CA -1.431 54.739 56.400 -0.382 0.000 0.927 365 E CB 1.430 31.049 29.700 -0.135 0.000 0.934 365 E HN 0.552 nan 8.360 nan 0.000 0.459 366 P HA -0.194 nan 4.420 nan 0.000 0.214 366 P C 1.029 178.381 177.300 0.087 0.000 1.163 366 P CA 1.395 64.553 63.100 0.098 0.000 0.883 366 P CB 0.089 31.876 31.700 0.144 0.000 0.788 367 A N 0.564 123.428 122.820 0.074 0.000 2.131 367 A HA -0.177 4.142 4.320 -0.001 0.000 0.220 367 A C 2.408 180.017 177.584 0.041 0.000 1.158 367 A CA 2.160 54.230 52.037 0.055 0.000 0.665 367 A CB -1.516 17.514 19.000 0.049 0.000 0.795 367 A HN 0.431 nan 8.150 nan 0.000 0.460 368 S N -0.260 115.459 115.700 0.031 0.000 2.414 368 S HA -0.060 4.409 4.470 -0.001 0.000 0.227 368 S C 1.458 176.093 174.600 0.058 0.000 1.022 368 S CA 1.172 59.386 58.200 0.022 0.000 0.958 368 S CB -0.836 62.355 63.200 -0.015 0.000 0.797 368 S HN 1.062 nan 8.310 nan 0.000 0.493 369 V N -1.358 118.620 119.914 0.107 0.000 3.514 369 V HA 0.502 4.622 4.120 -0.001 0.000 0.301 369 V C 0.747 176.951 176.094 0.184 0.000 1.346 369 V CA 0.065 62.486 62.300 0.202 0.000 1.156 369 V CB -0.756 31.276 31.823 0.347 0.000 1.029 369 V HN 0.443 nan 8.190 nan 0.000 0.428 370 L N 1.618 122.892 121.223 0.085 0.000 3.094 370 L HA 0.840 5.179 4.340 -0.001 0.000 0.254 370 L C 0.509 177.355 176.870 -0.040 0.000 1.298 370 L CA 0.467 55.302 54.840 -0.009 0.000 1.050 370 L CB 0.057 42.122 42.059 0.009 0.000 1.420 370 L HN 0.492 nan 8.230 nan 0.000 0.548 371 A N 0.000 122.808 122.820 -0.020 0.000 2.254 371 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 371 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 371 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 371 A HN 0.000 nan 8.150 nan 0.000 0.486