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 3dg7_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKIVAIGAIP FSIPYTKPLR FASGEVHAAE HVLVRVHTDD GIVGVAEAPP DATA SEQUENCE RPFTYGETQT GIVAVIEQYF APALIGLTLT EREVAHTRMA RTVGNPTAKA DATA SEQUENCE AIDMAMWDAL GQSLRLSVSE MLGGYTDRMR VSHMLGFDDP VKMVAEAERI DATA SEQUENCE RETYGINTFK VKVGRRPVQL DTAVVRALRE RFGDAIELYV DGNRGWSAAE DATA SEQUENCE SLRAMREMAD LDLLFAEELC PADDVLSRRR LVGQLDMPFI ADESVPTPAD DATA SEQUENCE VTREVLGGSA TAISIKTART GFTGSTRVHH LAEGLGLDMV MGNQIDGQIG DATA SEQUENCE TACTVSFGTA FERTSRHAGE LSNFLDMSDD LLTVPLQISD GQLHRRPGPG DATA SEQUENCE LGIEIDPDKL AHYRTD 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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 K N 1.654 122.053 120.400 -0.001 0.000 2.156 2 K HA 0.627 4.947 4.320 0.000 0.000 0.271 2 K C -0.584 176.025 176.600 0.015 0.000 0.995 2 K CA -0.480 55.809 56.287 0.003 0.000 0.890 2 K CB 1.359 33.862 32.500 0.004 0.000 1.073 2 K HN 0.359 nan 8.250 nan 0.000 0.454 3 I N 5.557 126.137 120.570 0.017 0.000 2.517 3 I HA -0.059 4.111 4.170 0.000 0.000 0.285 3 I C 1.291 177.432 176.117 0.041 0.000 1.106 3 I CA -0.189 61.132 61.300 0.035 0.000 1.402 3 I CB 0.995 39.015 38.000 0.033 0.000 1.399 3 I HN 0.556 nan 8.210 nan 0.000 0.535 4 V N 3.224 123.173 119.914 0.058 0.000 3.523 4 V HA 0.595 4.715 4.120 0.000 0.000 0.255 4 V C 0.619 176.736 176.094 0.038 0.000 1.226 4 V CA 0.458 62.782 62.300 0.041 0.000 1.092 4 V CB 0.058 31.901 31.823 0.034 0.000 0.817 4 V HN 0.743 nan 8.190 nan 0.000 0.458 5 A N -0.132 122.736 122.820 0.079 0.000 2.605 5 A HA 0.828 5.148 4.320 0.000 0.000 0.294 5 A C -1.427 176.265 177.584 0.179 0.000 1.062 5 A CA -0.491 51.588 52.037 0.071 0.000 0.682 5 A CB 1.437 20.402 19.000 -0.059 0.000 1.278 5 A HN 0.285 nan 8.150 nan 0.000 0.410 6 I N 1.313 121.971 120.570 0.146 0.000 2.512 6 I HA 0.561 4.731 4.170 0.000 0.000 0.287 6 I C 0.413 176.619 176.117 0.148 0.000 1.069 6 I CA -0.461 60.940 61.300 0.169 0.000 1.056 6 I CB 2.274 40.348 38.000 0.123 0.000 1.229 6 I HN 0.858 nan 8.210 nan 0.000 0.429 7 G N 4.024 112.935 108.800 0.185 0.000 2.473 7 G HA2 0.819 4.779 3.960 0.000 0.000 0.321 7 G HA3 0.819 4.779 3.960 0.000 0.000 0.321 7 G C -1.330 173.649 174.900 0.131 0.000 1.200 7 G CA -0.673 44.514 45.100 0.145 0.000 0.963 7 G HN 0.700 nan 8.290 nan 0.000 0.483 8 A N 1.177 124.064 122.820 0.112 0.000 2.410 8 A HA 0.688 5.008 4.320 0.000 0.000 0.289 8 A C -0.642 177.011 177.584 0.115 0.000 1.200 8 A CA -0.461 51.644 52.037 0.113 0.000 0.751 8 A CB 0.508 19.566 19.000 0.097 0.000 1.161 8 A HN 0.582 nan 8.150 nan 0.000 0.459 9 I N 4.927 125.587 120.570 0.150 0.000 2.355 9 I HA 0.346 4.516 4.170 0.000 0.000 0.288 9 I C -2.203 174.050 176.117 0.227 0.000 0.999 9 I CA -2.240 59.161 61.300 0.168 0.000 1.163 9 I CB 2.408 40.511 38.000 0.172 0.000 1.316 9 I HN 0.433 nan 8.210 nan 0.000 0.454 10 P HA 0.276 nan 4.420 nan 0.000 0.279 10 P C -1.187 176.245 177.300 0.219 0.000 1.239 10 P CA 0.029 63.196 63.100 0.112 0.000 0.789 10 P CB 0.836 32.568 31.700 0.053 0.000 0.933 11 F N -1.235 118.760 119.950 0.075 0.000 2.662 11 F HA 0.746 5.273 4.527 0.000 0.000 0.312 11 F C -1.258 174.570 175.800 0.046 0.000 1.113 11 F CA -1.224 56.821 58.000 0.075 0.000 0.951 11 F CB 1.410 40.465 39.000 0.092 0.000 1.344 11 F HN 0.265 nan 8.300 nan 0.000 0.462 12 S N 2.004 117.853 115.700 0.247 0.000 2.619 12 S HA 0.789 5.259 4.470 0.000 0.000 0.280 12 S C -1.496 173.191 174.600 0.145 0.000 1.150 12 S CA -0.512 57.741 58.200 0.089 0.000 0.978 12 S CB 0.806 64.046 63.200 0.066 0.000 1.041 12 S HN 0.675 nan 8.310 nan 0.000 0.485 13 I N 5.463 126.033 120.570 0.000 0.000 2.447 13 I HA 0.388 4.558 4.170 0.000 0.000 0.287 13 I C -2.465 173.649 176.117 -0.004 0.000 1.023 13 I CA -2.500 58.704 61.300 -0.159 0.000 1.083 13 I CB 2.434 40.203 38.000 -0.385 0.000 1.245 13 I HN 0.405 nan 8.210 nan 0.000 0.434 14 P HA 0.061 nan 4.420 nan 0.000 0.269 14 P C -1.216 176.169 177.300 0.142 0.000 1.209 14 P CA 0.088 63.276 63.100 0.146 0.000 0.776 14 P CB 0.360 32.148 31.700 0.147 0.000 0.876 15 Y N 0.438 120.768 120.300 0.050 0.000 2.310 15 Y HA 0.120 4.670 4.550 0.000 0.000 0.326 15 Y C 2.070 178.006 175.900 0.059 0.000 1.151 15 Y CA 0.414 58.541 58.100 0.046 0.000 1.195 15 Y CB 0.538 39.020 38.460 0.038 0.000 1.210 15 Y HN 0.342 nan 8.280 nan 0.000 0.483 16 T N 1.870 116.493 114.554 0.114 0.000 2.821 16 T HA -0.097 4.253 4.350 0.000 0.000 0.267 16 T C -0.147 174.638 174.700 0.140 0.000 1.046 16 T CA 1.291 63.453 62.100 0.103 0.000 1.139 16 T CB -0.239 68.666 68.868 0.061 0.000 0.871 16 T HN 0.561 nan 8.240 nan 0.000 0.454 17 K N 0.946 121.461 120.400 0.190 0.000 2.550 17 K HA 0.444 4.764 4.320 0.000 0.000 0.252 17 K C -3.465 173.242 176.600 0.178 0.000 0.943 17 K CA -2.174 54.210 56.287 0.162 0.000 0.806 17 K CB 2.041 34.613 32.500 0.120 0.000 1.289 17 K HN -0.188 nan 8.250 nan 0.000 0.435 18 P HA 0.000 nan 4.420 nan 0.000 0.269 18 P C -0.870 176.316 177.300 -0.190 0.000 1.209 18 P CA -0.555 62.427 63.100 -0.196 0.000 0.776 18 P CB 0.723 32.185 31.700 -0.397 0.000 0.876 19 L N 4.109 125.149 121.223 -0.304 0.000 2.257 19 L HA 0.366 4.706 4.340 0.000 0.000 0.290 19 L C 0.219 176.940 176.870 -0.248 0.000 1.044 19 L CA -0.252 54.491 54.840 -0.161 0.000 0.810 19 L CB 0.393 42.405 42.059 -0.078 0.000 1.193 19 L HN 0.297 nan 8.230 nan 0.000 0.425 20 R N 5.443 125.789 120.500 -0.256 0.000 2.514 20 R HA 0.768 5.108 4.340 0.000 0.000 0.301 20 R C -1.237 174.634 176.300 -0.714 0.000 0.962 20 R CA -0.451 55.353 56.100 -0.495 0.000 0.882 20 R CB 1.522 31.669 30.300 -0.255 0.000 1.143 20 R HN 0.624 nan 8.270 nan 0.000 0.452 21 F N -1.632 117.787 119.950 -0.885 0.000 2.789 21 F HA 0.620 5.147 4.527 -0.000 0.000 0.319 21 F C 0.771 176.148 175.800 -0.705 0.000 1.168 21 F CA -1.247 55.963 58.000 -1.316 0.000 0.934 21 F CB 0.579 39.092 39.000 -0.811 0.000 1.375 21 F HN 0.439 nan 8.300 nan 0.000 0.480 22 A N 0.476 123.193 122.820 -0.173 0.000 1.883 22 A HA -0.116 4.204 4.320 0.000 0.000 0.217 22 A C 2.023 179.578 177.584 -0.047 0.000 1.186 22 A CA 2.757 54.852 52.037 0.097 0.000 0.624 22 A CB -1.552 17.501 19.000 0.088 0.000 0.822 22 A HN 0.980 nan 8.150 nan 0.000 0.444 23 S N -2.174 113.509 115.700 -0.029 0.000 2.527 23 S HA 0.459 4.929 4.470 0.000 0.000 0.222 23 S C 0.913 175.277 174.600 -0.393 0.000 0.985 23 S CA 0.711 58.856 58.200 -0.091 0.000 0.921 23 S CB -0.098 63.121 63.200 0.031 0.000 0.772 23 S HN 1.491 nan 8.310 nan 0.000 0.529 24 G N -0.318 107.933 108.800 -0.915 0.000 2.335 24 G HA2 0.515 4.475 3.960 0.000 0.000 0.291 24 G HA3 0.515 4.475 3.960 0.000 0.000 0.291 24 G C -2.242 171.573 174.900 -1.808 0.000 1.261 24 G CA -0.877 43.482 45.100 -1.235 0.000 0.871 24 G HN 0.234 nan 8.290 nan 0.000 0.491 25 E N -1.587 117.915 120.200 -1.163 0.000 2.390 25 E HA 0.566 4.916 4.350 0.000 0.000 0.277 25 E C -1.621 174.737 176.600 -0.403 0.000 0.939 25 E CA -0.841 55.028 56.400 -0.885 0.000 0.769 25 E CB 3.203 32.593 29.700 -0.516 0.000 1.251 25 E HN 0.332 nan 8.360 nan 0.000 0.450 26 V N 2.574 122.227 119.914 -0.435 0.000 2.443 26 V HA 0.204 4.324 4.120 0.000 0.000 0.293 26 V C 0.033 175.741 176.094 -0.644 0.000 1.021 26 V CA -0.535 61.569 62.300 -0.327 0.000 0.848 26 V CB 1.129 32.803 31.823 -0.249 0.000 0.998 26 V HN 0.770 nan 8.190 nan 0.000 0.424 27 H N 2.857 121.801 119.070 -0.209 0.000 2.740 27 H HA 0.615 5.171 4.556 0.000 0.000 0.265 27 H C 0.552 175.886 175.328 0.010 0.000 0.978 27 H CA 0.843 56.821 56.048 -0.116 0.000 1.198 27 H CB 1.674 31.413 29.762 -0.038 0.000 1.467 27 H HN 0.679 nan 8.280 nan 0.000 0.511 28 A N 0.537 123.415 122.820 0.097 0.000 2.604 28 A HA 0.624 4.944 4.320 0.000 0.000 0.295 28 A C -1.105 176.576 177.584 0.162 0.000 1.067 28 A CA -0.252 51.927 52.037 0.237 0.000 0.683 28 A CB 0.912 20.002 19.000 0.149 0.000 1.281 28 A HN 0.148 nan 8.150 nan 0.000 0.407 29 A N 1.346 124.248 122.820 0.137 0.000 2.798 29 A HA 0.546 4.866 4.320 0.000 0.000 0.316 29 A C -0.133 177.182 177.584 -0.448 0.000 1.506 29 A CA -0.199 51.684 52.037 -0.256 0.000 1.162 29 A CB -0.631 18.113 19.000 -0.427 0.000 1.138 29 A HN 0.619 nan 8.150 nan 0.000 0.532 30 E N 2.562 122.641 120.200 -0.202 0.000 2.028 30 E HA 0.165 4.515 4.350 0.000 0.000 0.275 30 E C -0.369 176.138 176.600 -0.156 0.000 1.171 30 E CA -0.036 56.254 56.400 -0.184 0.000 1.186 30 E CB 0.046 29.718 29.700 -0.046 0.000 1.256 30 E HN 0.846 nan 8.360 nan 0.000 0.474 31 H N -0.506 118.168 119.070 -0.660 0.000 2.580 31 H HA 0.509 5.065 4.556 0.000 0.000 0.324 31 H C -0.217 174.723 175.328 -0.646 0.000 1.436 31 H CA -1.372 54.299 56.048 -0.629 0.000 1.464 31 H CB 1.429 30.851 29.762 -0.566 0.000 1.752 31 H HN 0.015 nan 8.280 nan 0.000 0.726 32 V N 1.974 121.818 119.914 -0.116 0.000 2.483 32 V HA 0.086 4.206 4.120 0.000 0.000 0.297 32 V C -0.757 175.492 176.094 0.259 0.000 1.027 32 V CA -0.669 61.665 62.300 0.057 0.000 0.855 32 V CB 1.748 33.597 31.823 0.044 0.000 0.995 32 V HN 0.324 nan 8.190 nan 0.000 0.424 33 L N 6.943 128.423 121.223 0.428 0.000 2.281 33 L HA 0.559 4.899 4.340 0.000 0.000 0.285 33 L C -0.300 176.683 176.870 0.188 0.000 1.074 33 L CA 0.488 55.534 54.840 0.343 0.000 0.817 33 L CB 1.226 43.446 42.059 0.269 0.000 1.168 33 L HN 0.463 nan 8.230 nan 0.000 0.434 34 V N 6.495 126.488 119.914 0.132 0.000 2.435 34 V HA 0.595 4.715 4.120 0.000 0.000 0.290 34 V C 0.043 176.176 176.094 0.065 0.000 1.030 34 V CA -0.642 61.715 62.300 0.096 0.000 0.881 34 V CB 1.435 33.300 31.823 0.070 0.000 0.983 34 V HN 0.724 nan 8.190 nan 0.000 0.445 35 R N 3.282 123.822 120.500 0.067 0.000 2.561 35 R HA 0.711 5.051 4.340 0.000 0.000 0.297 35 R C -1.610 174.682 176.300 -0.013 0.000 0.969 35 R CA -0.754 55.336 56.100 -0.017 0.000 0.879 35 R CB 2.514 32.784 30.300 -0.051 0.000 1.178 35 R HN 0.471 nan 8.270 nan 0.000 0.445 36 V N 3.846 123.707 119.914 -0.087 0.000 2.334 36 V HA 0.232 4.352 4.120 0.000 0.000 0.281 36 V C -0.674 175.352 176.094 -0.113 0.000 1.016 36 V CA -0.819 61.471 62.300 -0.016 0.000 0.832 36 V CB 1.045 32.873 31.823 0.008 0.000 0.999 36 V HN 0.685 nan 8.190 nan 0.000 0.439 37 H N 2.053 121.138 119.070 0.026 0.000 2.489 37 H HA 0.593 5.149 4.556 0.000 0.000 0.322 37 H C 0.610 175.947 175.328 0.014 0.000 1.091 37 H CA -0.165 55.895 56.048 0.020 0.000 1.291 37 H CB 1.389 31.162 29.762 0.019 0.000 1.436 37 H HN 0.744 nan 8.280 nan 0.000 0.480 38 T N -1.350 113.264 114.554 0.100 0.000 2.948 38 T HA 0.116 4.466 4.350 0.000 0.000 0.285 38 T C 0.799 175.533 174.700 0.057 0.000 1.019 38 T CA -0.946 61.189 62.100 0.059 0.000 1.013 38 T CB 1.206 70.089 68.868 0.025 0.000 1.117 38 T HN 0.635 nan 8.240 nan 0.000 0.533 39 D N -0.509 119.912 120.400 0.036 0.000 2.352 39 D HA 0.017 4.657 4.640 0.000 0.000 0.232 39 D C 0.354 176.667 176.300 0.022 0.000 1.055 39 D CA 0.095 54.111 54.000 0.027 0.000 0.891 39 D CB -0.203 40.607 40.800 0.017 0.000 0.897 39 D HN 0.518 nan 8.370 nan 0.000 0.529 40 D N -0.426 119.987 120.400 0.022 0.000 2.398 40 D HA 0.202 4.842 4.640 0.000 0.000 0.210 40 D C 1.683 177.996 176.300 0.021 0.000 1.094 40 D CA 0.647 54.657 54.000 0.016 0.000 0.839 40 D CB 0.709 41.514 40.800 0.009 0.000 0.963 40 D HN 0.368 nan 8.370 nan 0.000 0.506 41 G N 1.099 109.919 108.800 0.034 0.000 2.176 41 G HA2 -0.283 3.677 3.960 0.000 0.000 0.253 41 G HA3 -0.283 3.677 3.960 0.000 0.000 0.253 41 G C 0.388 175.310 174.900 0.037 0.000 0.979 41 G CA -0.173 44.952 45.100 0.043 0.000 0.641 41 G HN 0.353 nan 8.290 nan 0.000 0.530 42 I N 1.029 121.613 120.570 0.023 0.000 2.575 42 I HA 0.416 4.586 4.170 0.000 0.000 0.285 42 I C 0.358 176.461 176.117 -0.025 0.000 1.085 42 I CA -0.526 60.776 61.300 0.003 0.000 1.403 42 I CB 1.536 39.536 38.000 0.000 0.000 1.409 42 I HN -0.099 nan 8.210 nan 0.000 0.557 43 V N 5.428 125.304 119.914 -0.063 0.000 2.407 43 V HA 0.484 4.604 4.120 0.000 0.000 0.291 43 V C 0.452 176.479 176.094 -0.112 0.000 1.018 43 V CA -0.587 61.610 62.300 -0.172 0.000 0.842 43 V CB 1.375 33.061 31.823 -0.230 0.000 0.996 43 V HN 0.897 nan 8.190 nan 0.000 0.426 44 G N 3.161 111.900 108.800 -0.101 0.000 2.389 44 G HA2 0.700 4.660 3.960 0.000 0.000 0.317 44 G HA3 0.700 4.660 3.960 0.000 0.000 0.317 44 G C -0.532 174.347 174.900 -0.034 0.000 1.137 44 G CA -0.342 44.742 45.100 -0.028 0.000 0.870 44 G HN 1.036 nan 8.290 nan 0.000 0.496 45 V N -1.162 118.757 119.914 0.008 0.000 3.141 45 V HA 1.033 5.153 4.120 0.000 0.000 0.312 45 V C -0.071 176.048 176.094 0.042 0.000 1.157 45 V CA -0.495 61.814 62.300 0.014 0.000 1.041 45 V CB 1.348 33.173 31.823 0.004 0.000 1.071 45 V HN 2.010 nan 8.190 nan 0.000 0.441 46 A N 1.676 124.521 122.820 0.042 0.000 2.544 46 A HA 0.797 5.117 4.320 0.000 0.000 0.291 46 A C -1.065 176.558 177.584 0.066 0.000 1.055 46 A CA -0.178 51.880 52.037 0.035 0.000 0.651 46 A CB 1.376 20.370 19.000 -0.010 0.000 1.296 46 A HN 1.580 nan 8.150 nan 0.000 0.431 47 E N 0.033 120.270 120.200 0.061 0.000 2.299 47 E HA 0.796 5.146 4.350 0.000 0.000 0.265 47 E C -0.523 176.075 176.600 -0.003 0.000 0.911 47 E CA -0.757 55.710 56.400 0.112 0.000 0.789 47 E CB 2.326 32.165 29.700 0.233 0.000 1.246 47 E HN 1.547 nan 8.360 nan 0.000 0.427 48 A N 2.873 125.679 122.820 -0.024 0.000 2.340 48 A HA 0.483 4.803 4.320 0.000 0.000 0.297 48 A C -2.553 174.907 177.584 -0.206 0.000 1.195 48 A CA -1.688 50.288 52.037 -0.103 0.000 0.769 48 A CB 1.002 19.972 19.000 -0.050 0.000 1.163 48 A HN 0.522 nan 8.150 nan 0.000 0.472 49 P HA 0.312 nan 4.420 nan 0.000 0.297 49 P C -2.963 174.218 177.300 -0.199 0.000 1.342 49 P CA -1.667 61.126 63.100 -0.512 0.000 0.801 49 P CB 1.260 32.565 31.700 -0.659 0.000 0.920 50 P HA 0.169 nan 4.420 nan 0.000 0.276 50 P C -0.240 176.948 177.300 -0.187 0.000 1.253 50 P CA -0.038 63.000 63.100 -0.102 0.000 0.766 50 P CB 0.690 32.347 31.700 -0.072 0.000 0.845 51 R N 5.584 125.930 120.500 -0.257 0.000 2.494 51 R HA 0.235 4.575 4.340 0.000 0.000 0.284 51 R C -1.816 174.059 176.300 -0.709 0.000 1.525 51 R CA -1.909 53.788 56.100 -0.672 0.000 1.460 51 R CB 1.099 31.096 30.300 -0.505 0.000 1.134 51 R HN 0.386 nan 8.270 nan 0.000 0.592 52 P HA -0.167 nan 4.420 nan 0.000 0.217 52 P C 0.931 178.072 177.300 -0.265 0.000 1.148 52 P CA 1.337 64.238 63.100 -0.332 0.000 0.828 52 P CB -0.072 31.512 31.700 -0.195 0.000 0.783 53 F N -1.562 118.370 119.950 -0.029 0.000 2.811 53 F HA 0.276 4.803 4.527 -0.000 0.000 0.301 53 F C 1.308 177.048 175.800 -0.101 0.000 1.151 53 F CA 0.242 58.220 58.000 -0.035 0.000 1.412 53 F CB -1.608 37.397 39.000 0.007 0.000 1.113 53 F HN -0.208 nan 8.300 nan 0.000 0.579 54 T N -2.008 112.436 114.554 -0.183 0.000 3.176 54 T HA 0.107 4.457 4.350 0.000 0.000 0.259 54 T C 0.670 175.051 174.700 -0.532 0.000 0.978 54 T CA 0.580 62.449 62.100 -0.386 0.000 1.050 54 T CB -0.082 68.374 68.868 -0.687 0.000 1.136 54 T HN 0.213 nan 8.240 nan 0.000 0.465 55 Y N 0.396 120.638 120.300 -0.098 0.000 2.432 55 Y HA 0.515 5.065 4.550 -0.000 0.000 0.252 55 Y C 1.813 177.664 175.900 -0.081 0.000 1.097 55 Y CA -0.365 57.687 58.100 -0.081 0.000 1.250 55 Y CB 0.397 38.801 38.460 -0.095 0.000 1.245 55 Y HN 0.341 nan 8.280 nan 0.000 0.522 56 G N 0.578 109.376 108.800 -0.004 0.000 2.157 56 G HA2 -0.262 3.698 3.960 0.000 0.000 0.248 56 G HA3 -0.262 3.698 3.960 0.000 0.000 0.248 56 G C 0.019 174.904 174.900 -0.025 0.000 0.979 56 G CA 0.045 45.132 45.100 -0.021 0.000 0.650 56 G HN 0.366 nan 8.290 nan 0.000 0.529 57 E N 0.889 121.080 120.200 -0.016 0.000 2.349 57 E HA 0.537 4.887 4.350 0.000 0.000 0.265 57 E C 0.676 177.240 176.600 -0.060 0.000 1.064 57 E CA 0.385 56.769 56.400 -0.026 0.000 0.886 57 E CB 0.927 30.622 29.700 -0.008 0.000 1.036 57 E HN 0.428 nan 8.360 nan 0.000 0.413 58 T N -1.586 112.941 114.554 -0.044 0.000 2.924 58 T HA 0.122 4.472 4.350 0.000 0.000 0.291 58 T C 0.820 175.500 174.700 -0.033 0.000 1.045 58 T CA -0.838 61.235 62.100 -0.045 0.000 1.015 58 T CB 1.821 70.671 68.868 -0.031 0.000 1.103 58 T HN 0.538 nan 8.240 nan 0.000 0.496 59 Q N 0.519 120.301 119.800 -0.030 0.000 2.096 59 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 59 Q C 1.812 177.806 176.000 -0.010 0.000 0.982 59 Q CA 2.326 58.115 55.803 -0.024 0.000 0.850 59 Q CB -0.645 28.076 28.738 -0.028 0.000 0.901 59 Q HN 0.883 nan 8.270 nan 0.000 0.422 60 T N -0.435 114.114 114.554 -0.007 0.000 2.777 60 T HA -0.096 4.254 4.350 0.000 0.000 0.266 60 T C 1.585 176.285 174.700 0.000 0.000 1.040 60 T CA 1.165 63.265 62.100 -0.000 0.000 1.141 60 T CB -0.587 68.281 68.868 -0.001 0.000 0.868 60 T HN 0.591 nan 8.240 nan 0.000 0.444 61 G N 1.054 109.849 108.800 -0.007 0.000 2.422 61 G HA2 -0.110 3.850 3.960 0.000 0.000 0.218 61 G HA3 -0.110 3.850 3.960 0.000 0.000 0.218 61 G C 1.531 176.427 174.900 -0.005 0.000 1.146 61 G CA 0.376 45.469 45.100 -0.011 0.000 0.769 61 G HN 0.473 nan 8.290 nan 0.000 0.547 62 I N 0.324 120.894 120.570 0.001 0.000 2.179 62 I HA -0.157 4.013 4.170 0.000 0.000 0.242 62 I C 2.779 178.919 176.117 0.039 0.000 1.088 62 I CA 0.561 61.874 61.300 0.021 0.000 1.357 62 I CB -0.252 37.755 38.000 0.011 0.000 1.051 62 I HN 0.021 nan 8.210 nan 0.000 0.409 63 V N 1.053 120.986 119.914 0.032 0.000 2.332 63 V HA -0.316 3.804 4.120 0.000 0.000 0.248 63 V C 2.696 178.810 176.094 0.034 0.000 1.055 63 V CA 2.026 64.351 62.300 0.042 0.000 1.038 63 V CB -1.100 30.745 31.823 0.037 0.000 0.651 63 V HN 0.503 nan 8.190 nan 0.000 0.450 64 A N -0.503 122.330 122.820 0.021 0.000 1.877 64 A HA -0.190 4.130 4.320 0.000 0.000 0.216 64 A C 2.469 180.069 177.584 0.026 0.000 1.186 64 A CA 2.122 54.170 52.037 0.019 0.000 0.620 64 A CB -0.858 18.154 19.000 0.019 0.000 0.822 64 A HN 0.325 nan 8.150 nan 0.000 0.443 65 V N 0.044 119.954 119.914 -0.005 0.000 2.407 65 V HA -0.203 3.917 4.120 0.000 0.000 0.248 65 V C 2.274 178.272 176.094 -0.160 0.000 1.055 65 V CA 2.031 64.270 62.300 -0.102 0.000 1.049 65 V CB -0.391 31.276 31.823 -0.260 0.000 0.662 65 V HN 0.571 nan 8.190 nan 0.000 0.455 66 I N -0.287 120.293 120.570 0.018 0.000 2.202 66 I HA -0.200 3.970 4.170 0.000 0.000 0.242 66 I C 2.514 178.680 176.117 0.082 0.000 1.091 66 I CA 1.883 63.272 61.300 0.148 0.000 1.368 66 I CB -0.375 37.735 38.000 0.183 0.000 1.058 66 I HN 0.380 nan 8.210 nan 0.000 0.410 67 E N 0.356 120.580 120.200 0.040 0.000 2.106 67 E HA -0.237 4.113 4.350 0.000 0.000 0.192 67 E C 2.117 178.688 176.600 -0.049 0.000 0.984 67 E CA 1.040 57.446 56.400 0.010 0.000 0.806 67 E CB -0.059 29.645 29.700 0.006 0.000 0.750 67 E HN 0.591 nan 8.360 nan 0.000 0.458 68 Q N -1.121 118.625 119.800 -0.090 0.000 2.302 68 Q HA -0.009 4.331 4.340 0.000 0.000 0.202 68 Q C 0.910 176.606 176.000 -0.507 0.000 0.936 68 Q CA 0.815 56.454 55.803 -0.272 0.000 0.886 68 Q CB 0.370 28.937 28.738 -0.285 0.000 0.986 68 Q HN 0.321 nan 8.270 nan 0.000 0.487 69 Y N -2.584 117.594 120.300 -0.203 0.000 2.817 69 Y HA 0.076 4.626 4.550 0.000 0.000 0.257 69 Y C 1.524 177.359 175.900 -0.109 0.000 1.055 69 Y CA -0.156 57.798 58.100 -0.244 0.000 1.319 69 Y CB 0.124 38.295 38.460 -0.481 0.000 1.481 69 Y HN -0.058 nan 8.280 nan 0.000 0.471 70 F N 0.370 120.411 119.950 0.151 0.000 2.128 70 F HA -0.041 4.486 4.527 -0.000 0.000 0.295 70 F C 2.486 178.314 175.800 0.045 0.000 1.100 70 F CA 0.880 58.926 58.000 0.077 0.000 1.260 70 F CB -1.397 37.634 39.000 0.052 0.000 1.009 70 F HN 0.036 nan 8.300 nan 0.000 0.476 71 A N 1.248 124.199 122.820 0.219 0.000 1.873 71 A HA -0.169 4.151 4.320 0.000 0.000 0.218 71 A C 0.005 177.639 177.584 0.084 0.000 1.193 71 A CA 2.086 54.200 52.037 0.127 0.000 0.629 71 A CB -2.290 16.763 19.000 0.088 0.000 0.826 71 A HN 0.281 nan 8.150 nan 0.000 0.447 72 P HA -0.063 nan 4.420 nan 0.000 0.222 72 P C 1.216 178.541 177.300 0.042 0.000 1.147 72 P CA 1.714 64.827 63.100 0.021 0.000 0.790 72 P CB -0.069 31.615 31.700 -0.027 0.000 0.780 73 A N -0.622 122.248 122.820 0.083 0.000 2.081 73 A HA 0.095 4.415 4.320 0.000 0.000 0.214 73 A C 2.173 179.804 177.584 0.079 0.000 1.158 73 A CA 0.616 52.708 52.037 0.092 0.000 0.724 73 A CB -0.918 18.171 19.000 0.148 0.000 0.826 73 A HN 0.148 nan 8.150 nan 0.000 0.463 74 L N -0.658 120.615 121.223 0.083 0.000 2.515 74 L HA 0.301 4.641 4.340 0.000 0.000 0.223 74 L C 0.219 177.115 176.870 0.043 0.000 1.079 74 L CA -0.192 54.683 54.840 0.057 0.000 0.857 74 L CB -0.143 41.951 42.059 0.058 0.000 1.050 74 L HN 0.175 nan 8.230 nan 0.000 0.476 75 I N 1.201 121.798 120.570 0.045 0.000 2.752 75 I HA -0.017 4.153 4.170 0.000 0.000 0.289 75 I C 1.375 177.507 176.117 0.024 0.000 1.197 75 I CA 1.272 62.593 61.300 0.035 0.000 1.432 75 I CB 0.423 38.441 38.000 0.030 0.000 1.359 75 I HN 0.386 nan 8.210 nan 0.000 0.571 76 G N 5.108 113.920 108.800 0.020 0.000 2.259 76 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 76 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 76 G C 0.136 175.041 174.900 0.009 0.000 1.001 76 G CA -0.590 44.518 45.100 0.013 0.000 0.627 76 G HN 0.433 nan 8.290 nan 0.000 0.501 77 L N 2.120 123.349 121.223 0.009 0.000 2.418 77 L HA 0.572 4.912 4.340 0.000 0.000 0.265 77 L C 1.543 178.408 176.870 -0.008 0.000 1.143 77 L CA 0.039 54.879 54.840 0.000 0.000 0.809 77 L CB 1.101 43.160 42.059 0.001 0.000 1.124 77 L HN 0.428 nan 8.230 nan 0.000 0.456 78 T N -1.523 113.019 114.554 -0.019 0.000 2.881 78 T HA 0.341 4.691 4.350 0.000 0.000 0.278 78 T C 1.003 175.672 174.700 -0.052 0.000 0.982 78 T CA -0.836 61.247 62.100 -0.029 0.000 0.989 78 T CB 0.883 69.733 68.868 -0.031 0.000 1.058 78 T HN 0.460 nan 8.240 nan 0.000 0.529 79 L N 0.834 122.018 121.223 -0.066 0.000 2.622 79 L HA 0.083 4.423 4.340 0.000 0.000 0.233 79 L C 1.910 178.684 176.870 -0.161 0.000 1.156 79 L CA 0.814 55.588 54.840 -0.111 0.000 0.866 79 L CB -0.753 41.243 42.059 -0.104 0.000 0.980 79 L HN 0.948 nan 8.230 nan 0.000 0.448 80 T N -4.768 109.715 114.554 -0.118 0.000 3.269 80 T HA 0.219 4.569 4.350 0.000 0.000 0.269 80 T C 0.528 175.173 174.700 -0.092 0.000 0.993 80 T CA -0.378 61.647 62.100 -0.126 0.000 0.909 80 T CB 0.064 68.877 68.868 -0.092 0.000 1.115 80 T HN 0.230 nan 8.240 nan 0.000 0.543 81 E N 0.590 120.739 120.200 -0.085 0.000 3.575 81 E HA 0.268 4.618 4.350 0.000 0.000 0.201 81 E C 1.214 177.786 176.600 -0.047 0.000 0.999 81 E CA -0.349 56.021 56.400 -0.050 0.000 1.315 81 E CB 0.517 30.199 29.700 -0.029 0.000 1.146 81 E HN 0.334 nan 8.360 nan 0.000 0.453 82 R N 0.769 121.220 120.500 -0.082 0.000 2.117 82 R HA -0.141 4.199 4.340 0.000 0.000 0.243 82 R C 1.585 177.901 176.300 0.025 0.000 1.143 82 R CA 1.054 57.121 56.100 -0.056 0.000 0.968 82 R CB 0.089 30.319 30.300 -0.116 0.000 0.863 82 R HN 0.128 nan 8.270 nan 0.000 0.444 83 E N 0.232 120.443 120.200 0.018 0.000 2.204 83 E HA -0.096 4.254 4.350 0.000 0.000 0.194 83 E C 2.067 178.715 176.600 0.080 0.000 0.989 83 E CA 0.774 57.206 56.400 0.053 0.000 0.824 83 E CB 0.058 29.771 29.700 0.022 0.000 0.756 83 E HN 0.167 nan 8.360 nan 0.000 0.477 84 V N 1.242 121.183 119.914 0.044 0.000 2.379 84 V HA -0.169 3.951 4.120 0.000 0.000 0.245 84 V C 2.424 178.543 176.094 0.041 0.000 1.044 84 V CA 1.611 63.934 62.300 0.038 0.000 1.036 84 V CB -0.769 31.065 31.823 0.019 0.000 0.664 84 V HN 0.214 nan 8.190 nan 0.000 0.453 85 A N -0.696 122.144 122.820 0.034 0.000 1.902 85 A HA -0.290 4.030 4.320 0.000 0.000 0.217 85 A C 2.261 179.854 177.584 0.015 0.000 1.181 85 A CA 1.993 54.040 52.037 0.017 0.000 0.623 85 A CB -0.933 18.069 19.000 0.002 0.000 0.818 85 A HN 0.689 nan 8.150 nan 0.000 0.443 86 H N -0.162 118.888 119.070 -0.034 0.000 2.319 86 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 86 H C 2.013 177.322 175.328 -0.031 0.000 1.092 86 H CA 2.135 58.161 56.048 -0.038 0.000 1.302 86 H CB -0.120 29.638 29.762 -0.007 0.000 1.373 86 H HN 0.435 nan 8.280 nan 0.000 0.497 87 T N 0.887 115.476 114.554 0.059 0.000 2.777 87 T HA -0.073 4.277 4.350 0.000 0.000 0.266 87 T C 2.227 176.915 174.700 -0.021 0.000 1.040 87 T CA 1.040 63.150 62.100 0.017 0.000 1.141 87 T CB -0.027 68.880 68.868 0.064 0.000 0.868 87 T HN 0.380 nan 8.240 nan 0.000 0.444 88 R N 0.533 121.033 120.500 -0.000 0.000 2.073 88 R HA 0.082 4.422 4.340 0.000 0.000 0.234 88 R C 2.606 178.924 176.300 0.029 0.000 1.134 88 R CA 1.285 57.400 56.100 0.025 0.000 0.952 88 R CB -0.336 29.991 30.300 0.045 0.000 0.850 88 R HN 0.387 nan 8.270 nan 0.000 0.433 89 M N 0.025 119.593 119.600 -0.054 0.000 2.213 89 M HA -0.095 4.385 4.480 0.000 0.000 0.263 89 M C 2.369 178.622 176.300 -0.078 0.000 1.062 89 M CA 1.432 56.659 55.300 -0.121 0.000 1.105 89 M CB -0.240 32.085 32.600 -0.458 0.000 1.385 89 M HN 0.219 nan 8.290 nan 0.000 0.417 90 A N 0.066 122.790 122.820 -0.160 0.000 2.125 90 A HA -0.115 4.205 4.320 0.000 0.000 0.219 90 A C 2.013 179.571 177.584 -0.044 0.000 1.156 90 A CA 1.108 53.057 52.037 -0.146 0.000 0.671 90 A CB -0.515 18.363 19.000 -0.203 0.000 0.794 90 A HN 0.341 nan 8.150 nan 0.000 0.459 91 R N 0.059 120.561 120.500 0.003 0.000 2.189 91 R HA -0.026 4.314 4.340 0.000 0.000 0.223 91 R C -0.110 176.202 176.300 0.020 0.000 1.092 91 R CA 0.780 56.893 56.100 0.021 0.000 0.989 91 R CB -0.804 29.523 30.300 0.045 0.000 0.876 91 R HN 0.399 nan 8.270 nan 0.000 0.457 92 T N 1.363 115.951 114.554 0.057 0.000 2.767 92 T HA 0.313 4.663 4.350 0.000 0.000 0.284 92 T C 0.011 174.720 174.700 0.014 0.000 0.973 92 T CA -0.412 61.701 62.100 0.021 0.000 0.996 92 T CB 2.473 71.395 68.868 0.090 0.000 0.927 92 T HN -0.256 nan 8.240 nan 0.000 0.456 93 V N 3.700 123.594 119.914 -0.033 0.000 2.775 93 V HA 0.587 4.707 4.120 0.000 0.000 0.299 93 V C 1.384 177.462 176.094 -0.027 0.000 1.062 93 V CA 0.827 63.108 62.300 -0.032 0.000 1.063 93 V CB 0.483 32.284 31.823 -0.038 0.000 0.994 93 V HN 1.241 nan 8.190 nan 0.000 0.483 94 G N 3.686 112.467 108.800 -0.031 0.000 2.550 94 G HA2 -0.310 3.650 3.960 0.000 0.000 0.277 94 G HA3 -0.310 3.650 3.960 0.000 0.000 0.277 94 G C 0.226 175.110 174.900 -0.027 0.000 1.190 94 G CA 0.167 45.245 45.100 -0.036 0.000 0.971 94 G HN 1.178 nan 8.290 nan 0.000 0.559 95 N N 0.108 118.793 118.700 -0.024 0.000 2.705 95 N HA -0.165 4.575 4.740 0.000 0.000 0.255 95 N C -0.885 174.588 175.510 -0.063 0.000 1.008 95 N CA 1.168 54.221 53.050 0.005 0.000 0.742 95 N CB -0.460 38.107 38.487 0.132 0.000 0.906 95 N HN 0.581 nan 8.380 nan 0.000 0.541 96 P HA -0.234 nan 4.420 nan 0.000 0.214 96 P C 1.600 178.716 177.300 -0.307 0.000 1.163 96 P CA 2.278 65.180 63.100 -0.330 0.000 0.883 96 P CB -0.235 31.095 31.700 -0.617 0.000 0.788 97 T N -2.616 111.758 114.554 -0.302 0.000 2.915 97 T HA 0.056 4.406 4.350 0.000 0.000 0.269 97 T C 2.105 176.726 174.700 -0.130 0.000 1.071 97 T CA 1.165 63.136 62.100 -0.216 0.000 1.132 97 T CB -1.039 67.729 68.868 -0.168 0.000 0.878 97 T HN 0.059 nan 8.240 nan 0.000 0.479 98 A N 2.251 125.033 122.820 -0.062 0.000 1.873 98 A HA -0.001 4.319 4.320 0.000 0.000 0.215 98 A C 2.450 179.997 177.584 -0.061 0.000 1.186 98 A CA 1.495 53.552 52.037 0.033 0.000 0.616 98 A CB -0.531 18.596 19.000 0.211 0.000 0.823 98 A HN 0.574 nan 8.150 nan 0.000 0.442 99 K N -0.245 120.044 120.400 -0.184 0.000 2.025 99 K HA -0.024 4.296 4.320 0.000 0.000 0.207 99 K C 2.333 178.779 176.600 -0.256 0.000 1.049 99 K CA 1.106 57.162 56.287 -0.385 0.000 0.933 99 K CB -0.341 31.917 32.500 -0.404 0.000 0.714 99 K HN 0.417 nan 8.250 nan 0.000 0.438 100 A N 1.664 124.350 122.820 -0.223 0.000 1.902 100 A HA -0.144 4.176 4.320 0.000 0.000 0.217 100 A C 2.399 179.855 177.584 -0.212 0.000 1.181 100 A CA 1.914 53.813 52.037 -0.229 0.000 0.623 100 A CB -0.751 18.092 19.000 -0.262 0.000 0.818 100 A HN 0.341 nan 8.150 nan 0.000 0.443 101 A N -0.071 122.653 122.820 -0.159 0.000 1.902 101 A HA -0.100 4.220 4.320 0.000 0.000 0.217 101 A C 2.134 179.677 177.584 -0.069 0.000 1.181 101 A CA 1.558 53.531 52.037 -0.107 0.000 0.623 101 A CB -0.607 18.362 19.000 -0.051 0.000 0.818 101 A HN 0.505 nan 8.150 nan 0.000 0.443 102 I N -0.414 120.114 120.570 -0.069 0.000 2.226 102 I HA -0.256 3.914 4.170 0.000 0.000 0.245 102 I C 2.314 178.422 176.117 -0.015 0.000 1.100 102 I CA 1.975 63.251 61.300 -0.039 0.000 1.374 102 I CB -0.417 37.535 38.000 -0.079 0.000 1.057 102 I HN 0.450 nan 8.210 nan 0.000 0.413 103 D N 0.866 121.247 120.400 -0.033 0.000 2.097 103 D HA -0.208 4.432 4.640 0.000 0.000 0.195 103 D C 2.330 178.760 176.300 0.216 0.000 0.989 103 D CA 1.543 55.595 54.000 0.087 0.000 0.827 103 D CB 0.039 40.883 40.800 0.073 0.000 0.966 103 D HN 0.182 nan 8.370 nan 0.000 0.456 104 M N -0.074 119.511 119.600 -0.024 0.000 2.175 104 M HA -0.026 4.454 4.480 0.000 0.000 0.264 104 M C 2.344 178.760 176.300 0.195 0.000 1.063 104 M CA 1.234 56.496 55.300 -0.063 0.000 1.119 104 M CB -0.163 32.117 32.600 -0.535 0.000 1.377 104 M HN 0.124 nan 8.290 nan 0.000 0.415 105 A N 0.297 123.173 122.820 0.094 0.000 1.930 105 A HA -0.127 4.193 4.320 0.000 0.000 0.217 105 A C 2.135 179.787 177.584 0.114 0.000 1.175 105 A CA 1.393 53.484 52.037 0.091 0.000 0.627 105 A CB -0.546 18.477 19.000 0.039 0.000 0.815 105 A HN 0.436 nan 8.150 nan 0.000 0.443 106 M N -2.450 117.222 119.600 0.119 0.000 2.132 106 M HA -0.173 4.307 4.480 0.000 0.000 0.263 106 M C 2.080 178.431 176.300 0.085 0.000 1.065 106 M CA 1.438 56.774 55.300 0.060 0.000 1.122 106 M CB -0.324 32.276 32.600 0.001 0.000 1.365 106 M HN 0.650 nan 8.290 nan 0.000 0.411 107 W N 0.818 122.195 121.300 0.128 0.000 2.388 107 W HA -0.193 4.467 4.660 -0.000 0.000 0.294 107 W C 2.127 178.714 176.519 0.113 0.000 1.212 107 W CA 1.453 58.895 57.345 0.161 0.000 1.271 107 W CB -0.444 29.231 29.460 0.358 0.000 1.126 107 W HN 0.299 nan 8.180 nan 0.000 0.535 108 D N -0.230 120.382 120.400 0.353 0.000 2.097 108 D HA -0.175 4.465 4.640 0.000 0.000 0.195 108 D C 2.200 178.569 176.300 0.116 0.000 0.989 108 D CA 2.060 56.186 54.000 0.210 0.000 0.827 108 D CB -0.488 40.411 40.800 0.165 0.000 0.966 108 D HN -0.013 nan 8.370 nan 0.000 0.456 109 A N 0.055 122.923 122.820 0.080 0.000 1.902 109 A HA -0.097 4.223 4.320 0.000 0.000 0.217 109 A C 2.199 179.793 177.584 0.017 0.000 1.181 109 A CA 1.415 53.469 52.037 0.028 0.000 0.623 109 A CB -0.922 18.081 19.000 0.004 0.000 0.818 109 A HN 0.383 nan 8.150 nan 0.000 0.443 110 L N 0.149 121.378 121.223 0.008 0.000 2.017 110 L HA -0.040 4.300 4.340 0.000 0.000 0.208 110 L C 2.424 179.301 176.870 0.011 0.000 1.073 110 L CA 2.434 57.255 54.840 -0.031 0.000 0.745 110 L CB -1.107 40.874 42.059 -0.130 0.000 0.894 110 L HN 0.302 nan 8.230 nan 0.000 0.432 111 G N -1.563 107.277 108.800 0.067 0.000 2.440 111 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 111 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 111 G C 1.468 176.388 174.900 0.034 0.000 1.154 111 G CA 0.801 45.940 45.100 0.065 0.000 0.767 111 G HN 0.553 nan 8.290 nan 0.000 0.552 112 Q N 0.297 120.116 119.800 0.032 0.000 2.084 112 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 112 Q C 3.003 179.007 176.000 0.008 0.000 0.978 112 Q CA 1.481 57.294 55.803 0.018 0.000 0.844 112 Q CB -0.139 28.608 28.738 0.015 0.000 0.898 112 Q HN 0.446 nan 8.270 nan 0.000 0.426 113 S N 0.784 116.487 115.700 0.004 0.000 2.399 113 S HA -0.058 4.412 4.470 0.000 0.000 0.231 113 S C 1.716 176.313 174.600 -0.005 0.000 1.022 113 S CA 0.911 59.109 58.200 -0.003 0.000 0.983 113 S CB 0.001 63.194 63.200 -0.012 0.000 0.803 113 S HN 0.295 nan 8.310 nan 0.000 0.480 114 L N 0.006 121.227 121.223 -0.003 0.000 2.640 114 L HA 0.339 4.679 4.340 0.000 0.000 0.230 114 L C 0.332 177.201 176.870 -0.001 0.000 1.123 114 L CA -0.091 54.747 54.840 -0.004 0.000 0.900 114 L CB -0.117 41.939 42.059 -0.005 0.000 1.146 114 L HN 0.120 nan 8.230 nan 0.000 0.484 115 R N 0.606 121.108 120.500 0.002 0.000 3.423 115 R HA -0.128 4.212 4.340 0.000 0.000 0.271 115 R C -0.913 175.387 176.300 0.000 0.000 1.093 115 R CA 0.413 56.514 56.100 0.001 0.000 0.730 115 R CB -1.973 28.325 30.300 -0.003 0.000 1.190 115 R HN 0.283 nan 8.270 nan 0.000 0.437 116 L N -0.051 121.176 121.223 0.006 0.000 2.401 116 L HA 0.434 4.774 4.340 0.000 0.000 0.266 116 L C 0.752 177.627 176.870 0.008 0.000 0.991 116 L CA -0.938 53.903 54.840 0.003 0.000 0.818 116 L CB 2.212 44.276 42.059 0.008 0.000 1.321 116 L HN 0.177 nan 8.230 nan 0.000 0.413 117 S N 0.646 116.338 115.700 -0.012 0.000 2.585 117 S HA 0.226 4.696 4.470 0.000 0.000 0.273 117 S C 1.029 175.605 174.600 -0.041 0.000 1.339 117 S CA -0.821 57.364 58.200 -0.026 0.000 1.028 117 S CB 1.647 64.818 63.200 -0.048 0.000 0.906 117 S HN 0.344 nan 8.310 nan 0.000 0.528 118 V N 2.106 121.977 119.914 -0.072 0.000 2.343 118 V HA -0.153 3.967 4.120 0.000 0.000 0.247 118 V C 2.907 178.818 176.094 -0.305 0.000 1.051 118 V CA 2.277 64.474 62.300 -0.172 0.000 1.036 118 V CB -1.268 30.337 31.823 -0.362 0.000 0.654 118 V HN 1.059 nan 8.190 nan 0.000 0.451 119 S N 0.410 115.946 115.700 -0.274 0.000 2.359 119 S HA -0.293 4.177 4.470 0.000 0.000 0.223 119 S C 2.081 176.518 174.600 -0.271 0.000 1.039 119 S CA 2.277 60.299 58.200 -0.297 0.000 1.042 119 S CB -0.343 62.735 63.200 -0.204 0.000 0.915 119 S HN 0.886 nan 8.310 nan 0.000 0.439 120 E N 0.229 120.323 120.200 -0.176 0.000 2.106 120 E HA -0.138 4.212 4.350 0.000 0.000 0.192 120 E C 2.206 178.730 176.600 -0.126 0.000 0.984 120 E CA 1.163 57.475 56.400 -0.145 0.000 0.806 120 E CB -0.469 29.176 29.700 -0.092 0.000 0.750 120 E HN 0.550 nan 8.360 nan 0.000 0.458 121 M N 0.658 120.213 119.600 -0.075 0.000 2.213 121 M HA -0.078 4.402 4.480 0.000 0.000 0.263 121 M C 2.267 178.555 176.300 -0.020 0.000 1.062 121 M CA 1.258 56.573 55.300 0.025 0.000 1.105 121 M CB -0.182 32.538 32.600 0.200 0.000 1.385 121 M HN 0.162 nan 8.290 nan 0.000 0.417 122 L N -1.230 119.861 121.223 -0.220 0.000 2.313 122 L HA -0.001 4.339 4.340 0.000 0.000 0.214 122 L C 1.784 178.347 176.870 -0.512 0.000 1.119 122 L CA 1.020 55.636 54.840 -0.374 0.000 0.809 122 L CB -0.179 41.508 42.059 -0.619 0.000 0.933 122 L HN 0.570 nan 8.230 nan 0.000 0.449 123 G N -2.633 105.893 108.800 -0.458 0.000 3.751 123 G HA2 -0.040 3.920 3.960 0.000 0.000 0.216 123 G HA3 -0.040 3.920 3.960 0.000 0.000 0.216 123 G C 0.881 175.596 174.900 -0.308 0.000 0.911 123 G CA -0.114 44.716 45.100 -0.450 0.000 0.869 123 G HN 0.250 nan 8.290 nan 0.000 0.462 124 G N 0.148 108.756 108.800 -0.319 0.000 2.356 124 G HA2 -0.345 3.615 3.960 0.000 0.000 0.296 124 G HA3 -0.345 3.615 3.960 0.000 0.000 0.296 124 G C 0.772 175.575 174.900 -0.162 0.000 1.022 124 G CA 1.230 46.203 45.100 -0.212 0.000 0.961 124 G HN 1.237 nan 8.290 nan 0.000 0.510 125 Y N 0.027 120.163 120.300 -0.273 0.000 2.128 125 Y HA 0.170 4.720 4.550 0.000 0.000 0.284 125 Y C 1.839 177.659 175.900 -0.133 0.000 1.154 125 Y CA 2.528 60.519 58.100 -0.183 0.000 1.149 125 Y CB 0.242 38.599 38.460 -0.171 0.000 0.976 125 Y HN 0.482 nan 8.280 nan 0.000 0.505 126 T N -1.878 112.597 114.554 -0.133 0.000 2.696 126 T HA 0.250 4.600 4.350 0.000 0.000 0.291 126 T C -0.615 174.013 174.700 -0.120 0.000 1.095 126 T CA -0.172 61.825 62.100 -0.172 0.000 1.026 126 T CB 1.247 70.067 68.868 -0.080 0.000 1.390 126 T HN 0.289 nan 8.240 nan 0.000 0.513 127 D N 0.084 120.414 120.400 -0.116 0.000 2.469 127 D HA 0.192 4.832 4.640 0.000 0.000 0.215 127 D C 0.497 176.711 176.300 -0.143 0.000 1.154 127 D CA -0.273 53.671 54.000 -0.094 0.000 0.832 127 D CB 0.273 41.046 40.800 -0.045 0.000 1.008 127 D HN 0.729 nan 8.370 nan 0.000 0.506 128 R N -1.426 118.964 120.500 -0.183 0.000 2.716 128 R HA 0.650 4.990 4.340 0.000 0.000 0.271 128 R C -1.581 174.643 176.300 -0.127 0.000 1.028 128 R CA -0.898 55.050 56.100 -0.253 0.000 0.883 128 R CB 0.968 30.901 30.300 -0.611 0.000 1.250 128 R HN -0.070 nan 8.270 nan 0.000 0.465 129 M N 1.082 120.631 119.600 -0.085 0.000 2.572 129 M HA 0.512 4.992 4.480 0.000 0.000 0.299 129 M C -0.477 175.814 176.300 -0.014 0.000 1.205 129 M CA -1.037 54.250 55.300 -0.022 0.000 0.876 129 M CB 2.977 35.590 32.600 0.021 0.000 1.728 129 M HN 0.498 nan 8.290 nan 0.000 0.458 130 R N 0.576 121.079 120.500 0.005 0.000 2.582 130 R HA 0.538 4.878 4.340 0.000 0.000 0.271 130 R C -0.995 175.316 176.300 0.017 0.000 1.078 130 R CA -0.418 55.687 56.100 0.008 0.000 1.127 130 R CB 0.932 31.241 30.300 0.016 0.000 1.038 130 R HN 0.398 nan 8.270 nan 0.000 0.500 131 V N 1.272 121.185 119.914 -0.002 0.000 2.483 131 V HA 0.243 4.363 4.120 0.000 0.000 0.295 131 V C 0.002 176.058 176.094 -0.062 0.000 1.035 131 V CA -0.391 61.901 62.300 -0.014 0.000 0.896 131 V CB 1.718 33.528 31.823 -0.022 0.000 0.986 131 V HN 0.750 nan 8.190 nan 0.000 0.447 132 S N 2.662 118.340 115.700 -0.037 0.000 2.473 132 S HA 0.578 5.048 4.470 0.000 0.000 0.307 132 S C -1.067 173.482 174.600 -0.085 0.000 1.094 132 S CA -0.532 57.626 58.200 -0.069 0.000 1.070 132 S CB 0.750 64.000 63.200 0.083 0.000 1.019 132 S HN 0.873 nan 8.310 nan 0.000 0.480 133 H N 4.079 122.970 119.070 -0.299 0.000 2.466 133 H HA 0.524 5.080 4.556 0.000 0.000 0.338 133 H C -0.377 174.924 175.328 -0.044 0.000 1.091 133 H CA -0.526 55.422 56.048 -0.168 0.000 1.207 133 H CB 0.918 30.596 29.762 -0.139 0.000 1.466 133 H HN 0.623 nan 8.280 nan 0.000 0.493 134 M N 6.098 125.331 119.600 -0.612 0.000 2.120 134 M HA 0.198 4.678 4.480 0.000 0.000 0.354 134 M C -0.708 175.331 176.300 -0.435 0.000 1.287 134 M CA -0.209 54.828 55.300 -0.438 0.000 1.103 134 M CB 0.767 33.142 32.600 -0.374 0.000 1.623 134 M HN 0.378 nan 8.290 nan 0.000 0.471 135 L N 3.439 124.563 121.223 -0.165 0.000 2.255 135 L HA 0.465 4.805 4.340 0.000 0.000 0.289 135 L C 0.869 177.703 176.870 -0.059 0.000 1.046 135 L CA -0.533 54.282 54.840 -0.043 0.000 0.816 135 L CB 0.870 42.953 42.059 0.041 0.000 1.197 135 L HN 0.788 nan 8.230 nan 0.000 0.427 136 G N 2.173 110.939 108.800 -0.055 0.000 2.599 136 G HA2 0.341 4.301 3.960 0.000 0.000 0.264 136 G HA3 0.341 4.301 3.960 0.000 0.000 0.264 136 G C -0.226 174.708 174.900 0.056 0.000 1.200 136 G CA -0.568 44.477 45.100 -0.091 0.000 0.896 136 G HN 0.212 nan 8.290 nan 0.000 0.536 137 F N 0.242 120.174 119.950 -0.031 0.000 2.589 137 F HA 0.348 4.874 4.527 -0.000 0.000 0.352 137 F C 0.907 176.692 175.800 -0.025 0.000 1.168 137 F CA -0.164 57.813 58.000 -0.037 0.000 1.353 137 F CB 0.336 39.299 39.000 -0.061 0.000 1.116 137 F HN 0.391 nan 8.300 nan 0.000 0.608 138 D N -0.535 119.978 120.400 0.188 0.000 3.036 138 D HA 0.020 4.660 4.640 0.000 0.000 0.295 138 D C -1.798 174.535 176.300 0.055 0.000 1.180 138 D CA -0.649 53.409 54.000 0.097 0.000 0.726 138 D CB 1.011 41.861 40.800 0.083 0.000 1.270 138 D HN 0.264 nan 8.370 nan 0.000 0.445 139 D N 1.428 121.850 120.400 0.036 0.000 2.472 139 D HA 0.124 4.764 4.640 0.000 0.000 0.237 139 D C -1.398 174.915 176.300 0.022 0.000 1.141 139 D CA -0.699 53.313 54.000 0.020 0.000 0.875 139 D CB 0.414 41.224 40.800 0.017 0.000 1.192 139 D HN 0.092 nan 8.370 nan 0.000 0.450 140 P HA -0.225 nan 4.420 nan 0.000 0.214 140 P C 1.627 178.936 177.300 0.015 0.000 1.169 140 P CA 1.630 64.740 63.100 0.015 0.000 0.908 140 P CB 0.023 31.728 31.700 0.008 0.000 0.791 141 V N -1.839 118.080 119.914 0.009 0.000 2.392 141 V HA -0.279 3.841 4.120 0.000 0.000 0.249 141 V C 1.957 178.059 176.094 0.013 0.000 1.059 141 V CA 1.870 64.174 62.300 0.006 0.000 1.051 141 V CB -1.530 30.294 31.823 0.002 0.000 0.658 141 V HN 0.088 nan 8.190 nan 0.000 0.455 142 K N -0.212 120.200 120.400 0.021 0.000 2.097 142 K HA 0.047 4.367 4.320 0.000 0.000 0.205 142 K C 2.223 178.845 176.600 0.037 0.000 1.050 142 K CA 1.812 58.117 56.287 0.030 0.000 0.938 142 K CB -0.291 32.230 32.500 0.036 0.000 0.718 142 K HN 0.475 nan 8.250 nan 0.000 0.442 143 M N 0.416 120.038 119.600 0.037 0.000 2.132 143 M HA -0.140 4.340 4.480 0.000 0.000 0.263 143 M C 2.187 178.498 176.300 0.018 0.000 1.065 143 M CA 1.203 56.526 55.300 0.038 0.000 1.122 143 M CB -0.158 32.469 32.600 0.045 0.000 1.365 143 M HN -0.085 nan 8.290 nan 0.000 0.411 144 V N 0.434 120.359 119.914 0.018 0.000 2.343 144 V HA -0.242 3.878 4.120 0.000 0.000 0.247 144 V C 2.636 178.754 176.094 0.040 0.000 1.051 144 V CA 1.997 64.312 62.300 0.025 0.000 1.036 144 V CB -1.252 30.573 31.823 0.004 0.000 0.654 144 V HN 0.513 nan 8.190 nan 0.000 0.451 145 A N -0.008 122.829 122.820 0.029 0.000 1.933 145 A HA -0.258 4.062 4.320 0.000 0.000 0.218 145 A C 2.194 179.808 177.584 0.050 0.000 1.175 145 A CA 2.058 54.117 52.037 0.037 0.000 0.628 145 A CB -0.486 18.530 19.000 0.027 0.000 0.814 145 A HN 0.561 nan 8.150 nan 0.000 0.444 146 E N 0.352 120.579 120.200 0.045 0.000 2.077 146 E HA -0.065 4.285 4.350 0.000 0.000 0.193 146 E C 2.005 178.628 176.600 0.038 0.000 0.989 146 E CA 1.629 58.064 56.400 0.058 0.000 0.800 146 E CB -0.483 29.267 29.700 0.082 0.000 0.746 146 E HN 0.461 nan 8.360 nan 0.000 0.452 147 A N 0.559 123.341 122.820 -0.062 0.000 1.902 147 A HA -0.212 4.108 4.320 0.000 0.000 0.217 147 A C 2.230 179.765 177.584 -0.082 0.000 1.181 147 A CA 1.773 53.593 52.037 -0.363 0.000 0.623 147 A CB -0.682 17.884 19.000 -0.724 0.000 0.818 147 A HN 0.427 nan 8.150 nan 0.000 0.443 148 E N -0.484 119.832 120.200 0.194 0.000 2.072 148 E HA -0.219 4.131 4.350 0.000 0.000 0.191 148 E C 2.304 179.008 176.600 0.174 0.000 0.985 148 E CA 1.130 57.735 56.400 0.342 0.000 0.801 148 E CB -0.138 29.708 29.700 0.244 0.000 0.750 148 E HN 0.587 nan 8.360 nan 0.000 0.452 149 R N 0.464 121.028 120.500 0.107 0.000 2.073 149 R HA -0.148 4.192 4.340 0.000 0.000 0.234 149 R C 2.366 178.708 176.300 0.070 0.000 1.134 149 R CA 1.667 57.807 56.100 0.066 0.000 0.952 149 R CB -0.308 30.024 30.300 0.053 0.000 0.850 149 R HN 0.235 nan 8.270 nan 0.000 0.433 150 I N 0.248 120.892 120.570 0.123 0.000 2.226 150 I HA -0.269 3.901 4.170 0.000 0.000 0.245 150 I C 2.818 179.070 176.117 0.225 0.000 1.100 150 I CA 1.311 62.729 61.300 0.196 0.000 1.374 150 I CB -0.273 37.811 38.000 0.139 0.000 1.057 150 I HN 0.262 nan 8.210 nan 0.000 0.413 151 R N 0.781 121.427 120.500 0.243 0.000 2.075 151 R HA -0.154 4.186 4.340 0.000 0.000 0.232 151 R C 2.218 178.579 176.300 0.103 0.000 1.126 151 R CA 1.270 57.480 56.100 0.184 0.000 0.963 151 R CB 0.018 30.407 30.300 0.148 0.000 0.858 151 R HN 0.210 nan 8.270 nan 0.000 0.435 152 E N -0.198 120.054 120.200 0.086 0.000 2.072 152 E HA -0.111 4.239 4.350 0.000 0.000 0.191 152 E C 1.943 178.510 176.600 -0.054 0.000 0.985 152 E CA 1.720 58.141 56.400 0.034 0.000 0.801 152 E CB -0.246 29.478 29.700 0.040 0.000 0.750 152 E HN 0.381 nan 8.360 nan 0.000 0.452 153 T N 0.122 114.588 114.554 -0.147 0.000 2.770 153 T HA -0.102 4.248 4.350 0.000 0.000 0.263 153 T C 1.301 175.688 174.700 -0.523 0.000 1.039 153 T CA 1.184 63.032 62.100 -0.419 0.000 1.142 153 T CB -0.225 68.206 68.868 -0.729 0.000 0.868 153 T HN 0.194 nan 8.240 nan 0.000 0.435 154 Y N -0.065 120.228 120.300 -0.011 0.000 2.444 154 Y HA 0.461 5.011 4.550 0.000 0.000 0.249 154 Y C 1.866 177.759 175.900 -0.011 0.000 1.134 154 Y CA -0.342 57.748 58.100 -0.017 0.000 1.261 154 Y CB 0.144 38.572 38.460 -0.053 0.000 1.143 154 Y HN 0.304 nan 8.280 nan 0.000 0.523 155 G N 1.124 109.983 108.800 0.098 0.000 2.148 155 G HA2 -0.312 3.648 3.960 0.000 0.000 0.254 155 G HA3 -0.312 3.648 3.960 0.000 0.000 0.254 155 G C 0.136 175.057 174.900 0.035 0.000 0.981 155 G CA 0.030 45.169 45.100 0.065 0.000 0.670 155 G HN 0.323 nan 8.290 nan 0.000 0.528 156 I N 0.684 121.264 120.570 0.016 0.000 2.587 156 I HA 0.092 4.262 4.170 0.000 0.000 0.284 156 I C 1.179 177.168 176.117 -0.213 0.000 1.134 156 I CA 0.530 61.749 61.300 -0.135 0.000 1.410 156 I CB 0.472 38.324 38.000 -0.246 0.000 1.392 156 I HN 0.207 nan 8.210 nan 0.000 0.545 157 N N 3.105 121.689 118.700 -0.193 0.000 2.187 157 N HA 0.115 4.855 4.740 0.000 0.000 0.212 157 N C -0.684 174.742 175.510 -0.141 0.000 1.152 157 N CA -0.017 52.963 53.050 -0.116 0.000 0.872 157 N CB 0.744 39.220 38.487 -0.019 0.000 1.025 157 N HN 0.523 nan 8.380 nan 0.000 0.514 158 T N 0.393 114.744 114.554 -0.338 0.000 2.848 158 T HA 0.458 4.808 4.350 0.000 0.000 0.285 158 T C -1.224 173.205 174.700 -0.452 0.000 0.995 158 T CA -0.322 61.675 62.100 -0.171 0.000 0.970 158 T CB 1.176 70.049 68.868 0.010 0.000 0.976 158 T HN -0.101 nan 8.240 nan 0.000 0.441 159 F N 1.915 121.890 119.950 0.040 0.000 2.547 159 F HA 0.523 5.049 4.527 -0.000 0.000 0.316 159 F C 0.219 175.881 175.800 -0.229 0.000 1.121 159 F CA -1.055 56.912 58.000 -0.055 0.000 0.911 159 F CB 2.062 41.032 39.000 -0.050 0.000 1.179 159 F HN 0.267 nan 8.300 nan 0.000 0.443 160 K N 3.499 123.740 120.400 -0.266 0.000 2.316 160 K HA 0.609 4.929 4.320 0.000 0.000 0.267 160 K C -1.385 175.042 176.600 -0.289 0.000 1.025 160 K CA -0.431 55.453 56.287 -0.671 0.000 0.896 160 K CB 1.010 32.931 32.500 -0.965 0.000 1.124 160 K HN 0.517 nan 8.250 nan 0.000 0.451 161 V N 5.340 125.148 119.914 -0.177 0.000 2.488 161 V HA 0.138 4.258 4.120 0.000 0.000 0.277 161 V C 0.243 176.288 176.094 -0.082 0.000 1.046 161 V CA -0.611 61.648 62.300 -0.070 0.000 0.986 161 V CB 0.951 32.778 31.823 0.007 0.000 0.989 161 V HN 0.657 nan 8.190 nan 0.000 0.475 162 K N 4.503 124.869 120.400 -0.057 0.000 2.339 162 K HA 0.405 4.725 4.320 0.000 0.000 0.286 162 K C -0.056 176.660 176.600 0.192 0.000 1.050 162 K CA 0.111 56.366 56.287 -0.053 0.000 0.956 162 K CB 1.403 33.771 32.500 -0.220 0.000 0.990 162 K HN 0.670 nan 8.250 nan 0.000 0.475 163 V N -1.529 118.421 119.914 0.060 0.000 3.165 163 V HA 0.899 5.019 4.120 0.000 0.000 0.307 163 V C 0.663 176.551 176.094 -0.343 0.000 1.281 163 V CA -0.113 62.131 62.300 -0.095 0.000 1.056 163 V CB 1.331 32.950 31.823 -0.341 0.000 1.178 163 V HN 0.807 nan 8.190 nan 0.000 0.475 164 G N 0.039 108.211 108.800 -1.045 0.000 2.148 164 G HA2 -0.115 3.845 3.960 0.000 0.000 0.157 164 G HA3 -0.115 3.845 3.960 0.000 0.000 0.157 164 G C 0.101 174.765 174.900 -0.393 0.000 1.012 164 G CA 0.095 44.476 45.100 -1.198 0.000 0.677 164 G HN 0.857 nan 8.290 nan 0.000 0.506 165 R N -0.438 119.971 120.500 -0.151 0.000 2.607 165 R HA 0.818 5.158 4.340 0.000 0.000 0.261 165 R C 0.202 176.640 176.300 0.230 0.000 1.051 165 R CA -0.634 55.413 56.100 -0.089 0.000 1.110 165 R CB 0.919 30.976 30.300 -0.404 0.000 1.158 165 R HN 0.187 nan 8.270 nan 0.000 0.543 166 R N 0.845 121.393 120.500 0.079 0.000 2.621 166 R HA 0.373 4.713 4.340 0.000 0.000 0.292 166 R C -2.296 174.009 176.300 0.009 0.000 0.969 166 R CA -1.786 54.358 56.100 0.073 0.000 0.887 166 R CB 1.504 31.843 30.300 0.064 0.000 1.180 166 R HN 0.445 nan 8.270 nan 0.000 0.450 167 P HA 0.052 nan 4.420 nan 0.000 0.272 167 P C 0.745 178.050 177.300 0.008 0.000 1.240 167 P CA -0.546 62.548 63.100 -0.010 0.000 0.791 167 P CB 0.694 32.378 31.700 -0.027 0.000 0.978 168 V N 0.291 120.163 119.914 -0.069 0.000 2.407 168 V HA -0.257 3.863 4.120 0.000 0.000 0.248 168 V C 2.100 178.178 176.094 -0.026 0.000 1.055 168 V CA 1.744 63.970 62.300 -0.123 0.000 1.049 168 V CB -0.964 30.566 31.823 -0.488 0.000 0.662 168 V HN 0.534 nan 8.190 nan 0.000 0.455 169 Q N -0.512 119.261 119.800 -0.045 0.000 2.248 169 Q HA -0.214 4.126 4.340 0.000 0.000 0.208 169 Q C 1.972 177.980 176.000 0.014 0.000 0.984 169 Q CA 1.396 57.188 55.803 -0.018 0.000 0.875 169 Q CB -0.684 28.038 28.738 -0.027 0.000 0.910 169 Q HN 0.603 nan 8.270 nan 0.000 0.433 170 L N 0.428 121.664 121.223 0.021 0.000 2.017 170 L HA -0.186 4.154 4.340 0.000 0.000 0.208 170 L C 1.199 178.094 176.870 0.040 0.000 1.073 170 L CA 2.022 56.870 54.840 0.014 0.000 0.745 170 L CB -0.521 41.529 42.059 -0.014 0.000 0.894 170 L HN 0.122 nan 8.230 nan 0.000 0.432 171 D N -1.108 119.355 120.400 0.105 0.000 2.137 171 D HA -0.118 4.522 4.640 0.000 0.000 0.202 171 D C 2.176 178.566 176.300 0.150 0.000 0.970 171 D CA 1.810 55.901 54.000 0.152 0.000 0.837 171 D CB -0.335 40.650 40.800 0.308 0.000 0.981 171 D HN 0.556 nan 8.370 nan 0.000 0.475 172 T N -0.700 113.937 114.554 0.138 0.000 2.881 172 T HA -0.014 4.336 4.350 0.000 0.000 0.270 172 T C 2.057 176.795 174.700 0.063 0.000 1.068 172 T CA 1.276 63.434 62.100 0.097 0.000 1.131 172 T CB -0.189 68.707 68.868 0.046 0.000 0.871 172 T HN 0.068 nan 8.240 nan 0.000 0.479 173 A N 0.944 123.792 122.820 0.047 0.000 1.968 173 A HA 0.187 4.507 4.320 0.000 0.000 0.217 173 A C 2.580 180.186 177.584 0.036 0.000 1.169 173 A CA 1.150 53.205 52.037 0.031 0.000 0.638 173 A CB -0.880 18.131 19.000 0.018 0.000 0.812 173 A HN 0.407 nan 8.150 nan 0.000 0.446 174 V N -0.276 119.666 119.914 0.046 0.000 2.261 174 V HA -0.228 3.892 4.120 0.000 0.000 0.246 174 V C 2.591 178.719 176.094 0.055 0.000 1.047 174 V CA 2.071 64.399 62.300 0.046 0.000 1.015 174 V CB -0.788 31.067 31.823 0.054 0.000 0.642 174 V HN 0.369 nan 8.190 nan 0.000 0.446 175 V N 0.102 120.059 119.914 0.072 0.000 2.332 175 V HA -0.295 3.825 4.120 0.000 0.000 0.248 175 V C 2.534 178.672 176.094 0.074 0.000 1.055 175 V CA 2.490 64.838 62.300 0.081 0.000 1.038 175 V CB -0.853 31.030 31.823 0.100 0.000 0.651 175 V HN 0.505 nan 8.190 nan 0.000 0.450 176 R N 0.219 120.756 120.500 0.060 0.000 2.092 176 R HA -0.129 4.211 4.340 0.000 0.000 0.231 176 R C 2.288 178.611 176.300 0.038 0.000 1.119 176 R CA 1.526 57.655 56.100 0.048 0.000 0.970 176 R CB -0.423 29.898 30.300 0.035 0.000 0.864 176 R HN 0.485 nan 8.270 nan 0.000 0.440 177 A N 0.998 123.837 122.820 0.031 0.000 1.902 177 A HA -0.123 4.197 4.320 0.000 0.000 0.217 177 A C 2.159 179.755 177.584 0.020 0.000 1.181 177 A CA 1.175 53.219 52.037 0.012 0.000 0.623 177 A CB -0.523 18.480 19.000 0.006 0.000 0.818 177 A HN 0.341 nan 8.150 nan 0.000 0.443 178 L N -1.225 120.037 121.223 0.065 0.000 2.046 178 L HA -0.185 4.155 4.340 0.000 0.000 0.208 178 L C 2.769 179.756 176.870 0.196 0.000 1.077 178 L CA 1.733 56.663 54.840 0.150 0.000 0.747 178 L CB -0.397 41.741 42.059 0.132 0.000 0.896 178 L HN 0.359 nan 8.230 nan 0.000 0.432 179 R N 0.623 121.202 120.500 0.131 0.000 2.115 179 R HA -0.146 4.194 4.340 0.000 0.000 0.230 179 R C 2.002 178.351 176.300 0.081 0.000 1.111 179 R CA 1.455 57.630 56.100 0.126 0.000 0.976 179 R CB -0.232 30.125 30.300 0.094 0.000 0.870 179 R HN 0.411 nan 8.270 nan 0.000 0.445 180 E N -0.752 119.469 120.200 0.034 0.000 2.107 180 E HA -0.163 4.187 4.350 0.000 0.000 0.191 180 E C 1.928 178.492 176.600 -0.060 0.000 0.982 180 E CA 0.934 57.331 56.400 -0.005 0.000 0.809 180 E CB -0.098 29.593 29.700 -0.016 0.000 0.756 180 E HN 0.096 nan 8.360 nan 0.000 0.459 181 R N 0.521 120.943 120.500 -0.130 0.000 2.073 181 R HA -0.080 4.260 4.340 0.000 0.000 0.229 181 R C 1.351 177.362 176.300 -0.481 0.000 1.120 181 R CA 1.490 57.370 56.100 -0.368 0.000 0.967 181 R CB -0.233 29.717 30.300 -0.584 0.000 0.862 181 R HN 0.109 nan 8.270 nan 0.000 0.436 182 F N -0.537 119.421 119.950 0.014 0.000 2.731 182 F HA 0.427 4.954 4.527 -0.000 0.000 0.298 182 F C 1.544 177.370 175.800 0.043 0.000 1.106 182 F CA 0.430 58.451 58.000 0.035 0.000 1.329 182 F CB 0.102 39.134 39.000 0.054 0.000 1.100 182 F HN 0.324 nan 8.300 nan 0.000 0.592 183 G N 1.594 110.496 108.800 0.169 0.000 2.564 183 G HA2 -0.354 3.606 3.960 0.000 0.000 0.273 183 G HA3 -0.354 3.606 3.960 0.000 0.000 0.273 183 G C 0.610 175.593 174.900 0.138 0.000 1.242 183 G CA 0.321 45.493 45.100 0.121 0.000 0.951 183 G HN 0.393 nan 8.290 nan 0.000 0.564 184 D N 0.889 121.351 120.400 0.105 0.000 2.336 184 D HA 0.334 4.974 4.640 0.000 0.000 0.229 184 D C 1.954 178.315 176.300 0.102 0.000 1.061 184 D CA 1.215 55.271 54.000 0.094 0.000 0.875 184 D CB -0.263 40.577 40.800 0.066 0.000 0.904 184 D HN 0.946 nan 8.370 nan 0.000 0.525 185 A N 0.925 123.824 122.820 0.131 0.000 2.167 185 A HA 0.203 4.523 4.320 0.000 0.000 0.214 185 A C 1.436 179.090 177.584 0.116 0.000 1.151 185 A CA 0.180 52.292 52.037 0.125 0.000 0.735 185 A CB -0.444 18.651 19.000 0.158 0.000 0.802 185 A HN 0.565 nan 8.150 nan 0.000 0.467 186 I N -4.384 116.266 120.570 0.133 0.000 2.892 186 I HA 0.618 4.788 4.170 0.000 0.000 0.306 186 I C -0.978 175.219 176.117 0.133 0.000 1.078 186 I CA -1.013 60.359 61.300 0.120 0.000 1.032 186 I CB 1.893 39.964 38.000 0.118 0.000 1.229 186 I HN -0.068 nan 8.210 nan 0.000 0.435 187 E N 4.056 124.339 120.200 0.138 0.000 2.231 187 E HA 0.676 5.026 4.350 0.000 0.000 0.277 187 E C -1.292 175.450 176.600 0.237 0.000 0.999 187 E CA -0.768 55.727 56.400 0.159 0.000 0.827 187 E CB 2.594 32.383 29.700 0.149 0.000 1.101 187 E HN 0.451 nan 8.360 nan 0.000 0.393 188 L N 3.284 124.654 121.223 0.245 0.000 2.422 188 L HA 0.558 4.898 4.340 0.000 0.000 0.264 188 L C -1.020 176.067 176.870 0.361 0.000 0.984 188 L CA -0.932 54.072 54.840 0.275 0.000 0.819 188 L CB 1.137 43.310 42.059 0.190 0.000 1.330 188 L HN 0.652 nan 8.230 nan 0.000 0.410 189 Y N 1.076 121.444 120.300 0.115 0.000 2.670 189 Y HA 0.851 5.401 4.550 0.000 0.000 0.334 189 Y C -1.114 174.832 175.900 0.078 0.000 1.185 189 Y CA -1.394 56.771 58.100 0.109 0.000 1.053 189 Y CB 1.554 40.130 38.460 0.193 0.000 1.298 189 Y HN 0.256 nan 8.280 nan 0.000 0.459 190 V N -1.020 118.980 119.914 0.144 0.000 2.914 190 V HA 0.729 4.849 4.120 0.000 0.000 0.314 190 V C -1.695 174.363 176.094 -0.060 0.000 1.084 190 V CA -0.563 61.733 62.300 -0.007 0.000 0.963 190 V CB 1.982 33.837 31.823 0.053 0.000 1.025 190 V HN 0.890 nan 8.190 nan 0.000 0.432 191 D N 1.856 122.170 120.400 -0.145 0.000 2.686 191 D HA 0.551 5.191 4.640 0.000 0.000 0.249 191 D C 0.642 176.810 176.300 -0.220 0.000 1.260 191 D CA 0.243 54.134 54.000 -0.183 0.000 0.910 191 D CB 1.970 42.643 40.800 -0.212 0.000 1.323 191 D HN 0.883 nan 8.370 nan 0.000 0.561 192 G N 2.549 111.200 108.800 -0.247 0.000 2.939 192 G HA2 -0.046 3.914 3.960 0.000 0.000 0.210 192 G HA3 -0.046 3.914 3.960 0.000 0.000 0.210 192 G C 0.602 175.373 174.900 -0.215 0.000 1.160 192 G CA -0.381 44.506 45.100 -0.353 0.000 0.770 192 G HN 0.727 nan 8.290 nan 0.000 0.543 193 N N 0.466 119.075 118.700 -0.153 0.000 2.714 193 N HA -0.227 4.513 4.740 0.000 0.000 0.252 193 N C 0.761 176.245 175.510 -0.043 0.000 1.014 193 N CA 0.691 53.681 53.050 -0.100 0.000 0.735 193 N CB -0.584 37.847 38.487 -0.093 0.000 0.924 193 N HN 0.588 nan 8.380 nan 0.000 0.540 194 R N -4.785 115.706 120.500 -0.016 0.000 3.953 194 R HA -0.240 4.100 4.340 0.000 0.000 0.340 194 R C 1.406 177.727 176.300 0.034 0.000 1.195 194 R CA 0.852 56.973 56.100 0.036 0.000 0.929 194 R CB -2.262 28.062 30.300 0.040 0.000 1.402 194 R HN 0.518 nan 8.270 nan 0.000 0.540 195 G N 0.072 108.850 108.800 -0.036 0.000 2.421 195 G HA2 -0.131 3.829 3.960 0.000 0.000 0.217 195 G HA3 -0.131 3.829 3.960 0.000 0.000 0.217 195 G C 0.311 175.270 174.900 0.099 0.000 1.143 195 G CA 0.485 45.563 45.100 -0.036 0.000 0.784 195 G HN 0.174 nan 8.290 nan 0.000 0.541 196 W N 0.880 122.221 121.300 0.069 0.000 2.415 196 W HA 0.621 5.281 4.660 -0.000 0.000 0.355 196 W C 0.703 177.254 176.519 0.054 0.000 1.161 196 W CA -1.583 55.794 57.345 0.054 0.000 1.315 196 W CB 0.625 30.120 29.460 0.059 0.000 1.261 196 W HN 0.085 nan 8.180 nan 0.000 0.636 197 S N 0.254 116.119 115.700 0.275 0.000 2.645 197 S HA 0.503 4.973 4.470 0.000 0.000 0.266 197 S C 0.937 175.630 174.600 0.155 0.000 1.258 197 S CA -0.019 58.275 58.200 0.156 0.000 0.990 197 S CB 1.313 64.564 63.200 0.085 0.000 0.967 197 S HN 0.542 nan 8.310 nan 0.000 0.556 198 A N 1.238 124.121 122.820 0.105 0.000 1.933 198 A HA 0.147 4.467 4.320 0.000 0.000 0.218 198 A C 2.358 179.974 177.584 0.054 0.000 1.175 198 A CA 1.754 53.844 52.037 0.088 0.000 0.628 198 A CB -1.671 17.353 19.000 0.040 0.000 0.814 198 A HN 1.306 nan 8.150 nan 0.000 0.444 199 A N -0.110 122.723 122.820 0.023 0.000 1.902 199 A HA -0.170 4.150 4.320 0.000 0.000 0.217 199 A C 1.916 179.465 177.584 -0.058 0.000 1.181 199 A CA 1.634 53.663 52.037 -0.013 0.000 0.623 199 A CB -0.520 18.470 19.000 -0.017 0.000 0.818 199 A HN 0.637 nan 8.150 nan 0.000 0.443 200 E N -0.086 120.064 120.200 -0.083 0.000 2.106 200 E HA -0.109 4.241 4.350 0.000 0.000 0.192 200 E C 2.295 178.679 176.600 -0.360 0.000 0.984 200 E CA 1.221 57.469 56.400 -0.253 0.000 0.806 200 E CB -0.165 29.348 29.700 -0.313 0.000 0.750 200 E HN 0.571 nan 8.360 nan 0.000 0.458 201 S N 1.152 116.794 115.700 -0.097 0.000 2.370 201 S HA -0.165 4.305 4.470 0.000 0.000 0.226 201 S C 1.931 176.543 174.600 0.019 0.000 1.033 201 S CA 0.836 59.086 58.200 0.083 0.000 1.011 201 S CB -0.221 63.185 63.200 0.344 0.000 0.852 201 S HN 0.143 nan 8.310 nan 0.000 0.457 202 L N 1.950 123.179 121.223 0.010 0.000 2.017 202 L HA -0.018 4.322 4.340 0.000 0.000 0.208 202 L C 2.220 179.066 176.870 -0.040 0.000 1.073 202 L CA 1.694 56.540 54.840 0.010 0.000 0.745 202 L CB -0.460 41.602 42.059 0.006 0.000 0.894 202 L HN 0.110 nan 8.230 nan 0.000 0.432 203 R N -0.614 119.827 120.500 -0.099 0.000 2.096 203 R HA -0.112 4.228 4.340 0.000 0.000 0.235 203 R C 2.258 178.470 176.300 -0.148 0.000 1.127 203 R CA 1.266 57.295 56.100 -0.118 0.000 0.968 203 R CB -0.661 29.551 30.300 -0.146 0.000 0.861 203 R HN 0.533 nan 8.270 nan 0.000 0.440 204 A N 0.965 123.632 122.820 -0.254 0.000 1.877 204 A HA -0.146 4.174 4.320 0.000 0.000 0.216 204 A C 2.101 179.652 177.584 -0.054 0.000 1.186 204 A CA 1.244 53.127 52.037 -0.258 0.000 0.620 204 A CB -0.264 18.352 19.000 -0.639 0.000 0.822 204 A HN 0.091 nan 8.150 nan 0.000 0.443 205 M N -0.614 118.992 119.600 0.009 0.000 2.175 205 M HA -0.054 4.426 4.480 0.000 0.000 0.264 205 M C 2.097 178.421 176.300 0.040 0.000 1.063 205 M CA 1.157 56.500 55.300 0.072 0.000 1.119 205 M CB -1.238 31.431 32.600 0.116 0.000 1.377 205 M HN 0.314 nan 8.290 nan 0.000 0.415 206 R N 0.285 120.791 120.500 0.011 0.000 2.081 206 R HA -0.145 4.195 4.340 0.000 0.000 0.235 206 R C 2.011 178.312 176.300 0.002 0.000 1.131 206 R CA 1.366 57.469 56.100 0.006 0.000 0.960 206 R CB -0.697 29.598 30.300 -0.009 0.000 0.856 206 R HN 0.589 nan 8.270 nan 0.000 0.436 207 E N 0.361 120.554 120.200 -0.012 0.000 2.204 207 E HA -0.107 4.243 4.350 0.000 0.000 0.194 207 E C 1.141 177.748 176.600 0.013 0.000 0.989 207 E CA 0.950 57.345 56.400 -0.009 0.000 0.824 207 E CB 0.113 29.796 29.700 -0.028 0.000 0.756 207 E HN 0.222 nan 8.360 nan 0.000 0.477 208 M N -0.137 119.481 119.600 0.029 0.000 2.475 208 M HA 0.277 4.757 4.480 0.000 0.000 0.261 208 M C 1.547 177.875 176.300 0.047 0.000 1.177 208 M CA 0.053 55.382 55.300 0.048 0.000 0.979 208 M CB 0.960 33.606 32.600 0.076 0.000 1.482 208 M HN 0.136 nan 8.290 nan 0.000 0.484 209 A N 1.446 124.287 122.820 0.035 0.000 2.076 209 A HA -0.176 4.144 4.320 0.000 0.000 0.220 209 A C 1.666 179.267 177.584 0.029 0.000 1.160 209 A CA 1.896 53.952 52.037 0.032 0.000 0.653 209 A CB -0.451 18.563 19.000 0.023 0.000 0.801 209 A HN 0.646 nan 8.150 nan 0.000 0.455 210 D N -0.562 119.855 120.400 0.029 0.000 2.349 210 D HA 0.062 4.702 4.640 0.000 0.000 0.214 210 D C 1.091 177.411 176.300 0.035 0.000 1.063 210 D CA 0.058 54.075 54.000 0.027 0.000 0.847 210 D CB -0.329 40.485 40.800 0.022 0.000 0.933 210 D HN 0.485 nan 8.370 nan 0.000 0.513 211 L N 0.161 121.411 121.223 0.044 0.000 2.611 211 L HA 0.108 4.448 4.340 0.000 0.000 0.229 211 L C 0.086 176.991 176.870 0.058 0.000 1.137 211 L CA -0.197 54.677 54.840 0.056 0.000 0.901 211 L CB -0.578 41.521 42.059 0.067 0.000 1.098 211 L HN -0.137 nan 8.230 nan 0.000 0.456 212 D N 1.579 122.005 120.400 0.043 0.000 2.735 212 D HA -0.210 4.430 4.640 0.000 0.000 0.235 212 D C -0.156 176.165 176.300 0.035 0.000 1.175 212 D CA 0.502 54.520 54.000 0.031 0.000 0.683 212 D CB -0.762 40.056 40.800 0.029 0.000 1.008 212 D HN 0.183 nan 8.370 nan 0.000 0.416 213 L N 1.243 122.493 121.223 0.045 0.000 2.367 213 L HA 0.141 4.481 4.340 0.000 0.000 0.275 213 L C 2.004 178.863 176.870 -0.018 0.000 1.129 213 L CA -0.699 54.181 54.840 0.067 0.000 0.839 213 L CB 0.714 42.835 42.059 0.103 0.000 1.133 213 L HN 0.228 nan 8.230 nan 0.000 0.453 214 L N 3.166 124.349 121.223 -0.066 0.000 2.179 214 L HA 0.055 4.395 4.340 0.000 0.000 0.208 214 L C -0.140 176.282 176.870 -0.746 0.000 1.096 214 L CA 1.142 55.730 54.840 -0.420 0.000 0.779 214 L CB -0.035 41.725 42.059 -0.498 0.000 0.922 214 L HN 0.403 nan 8.230 nan 0.000 0.443 215 F N -1.541 118.396 119.950 -0.023 0.000 2.686 215 F HA 0.632 5.158 4.527 -0.000 0.000 0.311 215 F C -0.328 175.482 175.800 0.017 0.000 1.128 215 F CA -1.065 56.901 58.000 -0.056 0.000 0.946 215 F CB 1.402 40.282 39.000 -0.199 0.000 1.336 215 F HN -0.397 nan 8.300 nan 0.000 0.457 216 A N 1.199 124.098 122.820 0.132 0.000 2.335 216 A HA 0.673 4.993 4.320 0.000 0.000 0.304 216 A C -1.249 176.069 177.584 -0.443 0.000 1.118 216 A CA -0.516 51.472 52.037 -0.082 0.000 0.757 216 A CB 1.306 20.279 19.000 -0.045 0.000 1.188 216 A HN 0.748 nan 8.150 nan 0.000 0.460 217 E N 2.353 122.338 120.200 -0.357 0.000 2.165 217 E HA 0.352 4.702 4.350 0.000 0.000 0.266 217 E C -0.592 175.772 176.600 -0.394 0.000 0.889 217 E CA -0.489 55.657 56.400 -0.424 0.000 0.756 217 E CB 0.575 30.169 29.700 -0.177 0.000 1.131 217 E HN 0.611 nan 8.360 nan 0.000 0.411 218 E N 3.857 123.826 120.200 -0.384 0.000 2.165 218 E HA -0.249 4.101 4.350 0.000 0.000 0.203 218 E C 0.813 177.438 176.600 0.043 0.000 1.335 218 E CA 0.457 56.850 56.400 -0.012 0.000 0.708 218 E CB -1.109 28.579 29.700 -0.020 0.000 1.105 218 E HN 0.728 nan 8.360 nan 0.000 0.346 219 L N -1.623 119.681 121.223 0.135 0.000 2.083 219 L HA -0.152 4.188 4.340 0.000 0.000 0.209 219 L C 1.704 178.735 176.870 0.268 0.000 1.083 219 L CA 1.789 56.756 54.840 0.211 0.000 0.752 219 L CB -0.306 42.011 42.059 0.431 0.000 0.899 219 L HN 0.538 nan 8.230 nan 0.000 0.433 220 C N -4.008 115.488 119.300 0.326 0.000 3.044 220 C HA 0.658 5.118 4.460 0.000 0.000 0.315 220 C C -2.678 172.415 174.990 0.171 0.000 1.320 220 C CA -2.604 56.553 59.018 0.232 0.000 1.582 220 C CB 1.333 29.203 27.740 0.215 0.000 2.039 220 C HN -0.130 nan 8.230 nan 0.000 0.466 221 P HA 0.252 nan 4.420 nan 0.000 0.267 221 P C 0.492 177.836 177.300 0.073 0.000 1.205 221 P CA 0.560 63.711 63.100 0.085 0.000 0.765 221 P CB 0.615 32.355 31.700 0.066 0.000 0.828 222 A N 3.303 126.164 122.820 0.070 0.000 2.067 222 A HA -0.145 4.175 4.320 0.000 0.000 0.219 222 A C 1.454 179.054 177.584 0.028 0.000 1.158 222 A CA 1.425 53.491 52.037 0.048 0.000 0.661 222 A CB -0.819 18.215 19.000 0.056 0.000 0.801 222 A HN 0.417 nan 8.150 nan 0.000 0.452 223 D N 0.485 120.904 120.400 0.032 0.000 2.363 223 D HA -0.002 4.638 4.640 0.000 0.000 0.220 223 D C -0.354 175.958 176.300 0.020 0.000 0.994 223 D CA 0.540 54.555 54.000 0.024 0.000 0.890 223 D CB -0.122 40.694 40.800 0.026 0.000 0.906 223 D HN 0.253 nan 8.370 nan 0.000 0.530 224 D N 0.254 120.668 120.400 0.024 0.000 2.896 224 D HA 0.039 4.679 4.640 0.000 0.000 0.240 224 D C 1.626 177.930 176.300 0.005 0.000 1.193 224 D CA -0.168 53.844 54.000 0.020 0.000 0.983 224 D CB 0.435 41.254 40.800 0.031 0.000 1.074 224 D HN -0.148 nan 8.370 nan 0.000 0.496 225 V N 0.502 120.417 119.914 0.002 0.000 2.223 225 V HA -0.361 3.759 4.120 0.000 0.000 0.253 225 V C 2.514 178.596 176.094 -0.020 0.000 1.061 225 V CA 1.663 63.958 62.300 -0.009 0.000 1.035 225 V CB -0.582 31.239 31.823 -0.005 0.000 0.653 225 V HN 0.482 nan 8.190 nan 0.000 0.454 226 L N 0.704 121.918 121.223 -0.014 0.000 2.056 226 L HA -0.140 4.200 4.340 0.000 0.000 0.207 226 L C 2.722 179.577 176.870 -0.025 0.000 1.078 226 L CA 1.934 56.763 54.840 -0.019 0.000 0.749 226 L CB -0.839 41.213 42.059 -0.012 0.000 0.901 226 L HN 0.625 nan 8.230 nan 0.000 0.433 227 S N -0.007 115.682 115.700 -0.017 0.000 2.402 227 S HA -0.218 4.252 4.470 0.000 0.000 0.229 227 S C 1.999 176.576 174.600 -0.038 0.000 1.021 227 S CA 0.964 59.153 58.200 -0.018 0.000 0.974 227 S CB -0.314 62.885 63.200 -0.001 0.000 0.800 227 S HN 0.314 nan 8.310 nan 0.000 0.484 228 R N 1.896 122.367 120.500 -0.049 0.000 2.073 228 R HA 0.093 4.433 4.340 0.000 0.000 0.234 228 R C 2.427 178.628 176.300 -0.166 0.000 1.134 228 R CA 1.565 57.602 56.100 -0.106 0.000 0.952 228 R CB -0.554 29.696 30.300 -0.084 0.000 0.850 228 R HN 0.452 nan 8.270 nan 0.000 0.433 229 R N -0.324 120.109 120.500 -0.112 0.000 2.096 229 R HA -0.074 4.266 4.340 0.000 0.000 0.235 229 R C 2.540 178.783 176.300 -0.095 0.000 1.127 229 R CA 1.730 57.765 56.100 -0.107 0.000 0.968 229 R CB -0.375 29.886 30.300 -0.064 0.000 0.861 229 R HN 0.230 nan 8.270 nan 0.000 0.440 230 R N 0.816 121.274 120.500 -0.069 0.000 2.075 230 R HA -0.133 4.207 4.340 0.000 0.000 0.232 230 R C 2.248 178.514 176.300 -0.057 0.000 1.126 230 R CA 1.159 57.229 56.100 -0.049 0.000 0.963 230 R CB -0.272 30.009 30.300 -0.031 0.000 0.858 230 R HN 0.123 nan 8.270 nan 0.000 0.435 231 L N 0.496 121.673 121.223 -0.076 0.000 2.012 231 L HA -0.141 4.199 4.340 0.000 0.000 0.210 231 L C 2.021 178.829 176.870 -0.103 0.000 1.073 231 L CA 1.643 56.443 54.840 -0.067 0.000 0.748 231 L CB -0.515 41.504 42.059 -0.066 0.000 0.891 231 L HN 0.006 nan 8.230 nan 0.000 0.431 232 V N 0.349 120.120 119.914 -0.239 0.000 2.392 232 V HA -0.238 3.882 4.120 0.000 0.000 0.249 232 V C 2.553 178.608 176.094 -0.066 0.000 1.059 232 V CA 1.837 63.992 62.300 -0.242 0.000 1.051 232 V CB -1.577 30.038 31.823 -0.347 0.000 0.658 232 V HN 0.673 nan 8.190 nan 0.000 0.455 233 G N -1.477 107.288 108.800 -0.058 0.000 2.534 233 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 233 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 233 G C 1.417 176.317 174.900 -0.000 0.000 1.128 233 G CA 0.303 45.390 45.100 -0.020 0.000 0.784 233 G HN 0.568 nan 8.290 nan 0.000 0.542 234 Q N -0.694 119.108 119.800 0.002 0.000 2.398 234 Q HA 0.275 4.615 4.340 0.000 0.000 0.204 234 Q C 0.377 176.401 176.000 0.040 0.000 0.932 234 Q CA -0.062 55.752 55.803 0.018 0.000 0.916 234 Q CB 0.316 29.063 28.738 0.014 0.000 1.024 234 Q HN 0.354 nan 8.270 nan 0.000 0.504 235 L N 1.174 122.436 121.223 0.064 0.000 2.312 235 L HA 0.129 4.469 4.340 0.000 0.000 0.281 235 L C 0.524 177.443 176.870 0.082 0.000 1.070 235 L CA -0.667 54.231 54.840 0.097 0.000 0.805 235 L CB 0.980 43.145 42.059 0.177 0.000 1.174 235 L HN -0.028 nan 8.230 nan 0.000 0.434 236 D N 1.733 122.171 120.400 0.065 0.000 2.084 236 D HA -0.074 4.566 4.640 0.000 0.000 0.196 236 D C 1.075 177.403 176.300 0.047 0.000 0.985 236 D CA 1.227 55.254 54.000 0.044 0.000 0.826 236 D CB 0.028 40.844 40.800 0.028 0.000 0.978 236 D HN 0.406 nan 8.370 nan 0.000 0.456 237 M N 0.884 120.513 119.600 0.049 0.000 2.198 237 M HA 0.341 4.821 4.480 0.000 0.000 0.315 237 M C -2.573 173.792 176.300 0.108 0.000 1.134 237 M CA -1.459 53.856 55.300 0.026 0.000 1.171 237 M CB -0.842 31.743 32.600 -0.025 0.000 1.413 237 M HN -0.344 nan 8.290 nan 0.000 0.467 238 P HA 0.189 nan 4.420 nan 0.000 0.269 238 P C -1.462 176.023 177.300 0.307 0.000 1.209 238 P CA 0.122 63.365 63.100 0.240 0.000 0.776 238 P CB 0.130 32.021 31.700 0.319 0.000 0.876 239 F N 3.757 123.781 119.950 0.124 0.000 2.332 239 F HA 0.408 4.935 4.527 0.001 0.000 0.368 239 F C -0.019 175.812 175.800 0.051 0.000 1.110 239 F CA -0.740 57.320 58.000 0.100 0.000 1.087 239 F CB 0.196 39.240 39.000 0.073 0.000 1.235 239 F HN 0.139 nan 8.300 nan 0.000 0.470 240 I N 6.102 126.589 120.570 -0.140 0.000 2.452 240 I HA 0.231 4.401 4.170 0.000 0.000 0.287 240 I C 0.405 176.490 176.117 -0.054 0.000 1.079 240 I CA -0.220 60.999 61.300 -0.135 0.000 1.387 240 I CB 0.654 38.488 38.000 -0.277 0.000 1.404 240 I HN 0.649 nan 8.210 nan 0.000 0.522 241 A N 5.061 127.911 122.820 0.049 0.000 2.309 241 A HA 0.370 4.690 4.320 0.000 0.000 0.298 241 A C -0.050 177.535 177.584 0.001 0.000 1.165 241 A CA -0.340 51.748 52.037 0.084 0.000 0.821 241 A CB 1.180 20.241 19.000 0.100 0.000 1.102 241 A HN 0.780 nan 8.150 nan 0.000 0.500 242 D N 0.016 120.414 120.400 -0.002 0.000 3.028 242 D HA -0.045 4.595 4.640 0.000 0.000 0.205 242 D C 1.588 177.890 176.300 0.003 0.000 1.489 242 D CA 0.684 54.669 54.000 -0.026 0.000 1.452 242 D CB -0.140 40.617 40.800 -0.071 0.000 1.052 242 D HN 0.518 nan 8.370 nan 0.000 0.221 243 E N 0.888 121.074 120.200 -0.023 0.000 2.333 243 E HA -0.110 4.240 4.350 0.000 0.000 0.198 243 E C 1.577 178.196 176.600 0.032 0.000 1.007 243 E CA 1.354 57.739 56.400 -0.026 0.000 0.845 243 E CB -0.407 29.232 29.700 -0.101 0.000 0.766 243 E HN 0.264 nan 8.360 nan 0.000 0.507 244 S N 0.756 116.479 115.700 0.039 0.000 2.562 244 S HA 0.054 4.524 4.470 0.000 0.000 0.221 244 S C 1.293 175.922 174.600 0.048 0.000 0.975 244 S CA 0.215 58.445 58.200 0.049 0.000 0.918 244 S CB 0.001 63.235 63.200 0.058 0.000 0.772 244 S HN 0.245 nan 8.310 nan 0.000 0.531 245 V N -1.491 118.451 119.914 0.047 0.000 2.572 245 V HA 0.500 4.620 4.120 0.000 0.000 0.274 245 V C -2.007 174.106 176.094 0.032 0.000 1.075 245 V CA -1.516 60.804 62.300 0.033 0.000 1.237 245 V CB 0.607 32.442 31.823 0.020 0.000 1.517 245 V HN 0.071 nan 8.190 nan 0.000 0.616 246 P HA 0.030 nan 4.420 nan 0.000 0.226 246 P C 0.681 177.962 177.300 -0.033 0.000 1.153 246 P CA 1.479 64.599 63.100 0.033 0.000 0.777 246 P CB 0.262 32.012 31.700 0.083 0.000 0.794 247 T N -5.992 108.552 114.554 -0.017 0.000 2.901 247 T HA 0.465 4.815 4.350 0.000 0.000 0.293 247 T C -2.519 172.174 174.700 -0.012 0.000 1.084 247 T CA -2.161 59.924 62.100 -0.025 0.000 1.008 247 T CB 2.006 70.861 68.868 -0.021 0.000 1.170 247 T HN -0.373 nan 8.240 nan 0.000 0.509 248 P HA -0.006 nan 4.420 nan 0.000 0.216 248 P C 1.679 178.982 177.300 0.004 0.000 1.150 248 P CA 1.578 64.678 63.100 -0.000 0.000 0.837 248 P CB -0.240 31.466 31.700 0.010 0.000 0.786 249 A N -0.120 122.704 122.820 0.006 0.000 1.933 249 A HA -0.231 4.089 4.320 0.000 0.000 0.218 249 A C 2.024 179.612 177.584 0.006 0.000 1.175 249 A CA 1.989 54.031 52.037 0.007 0.000 0.628 249 A CB -1.341 17.663 19.000 0.007 0.000 0.814 249 A HN 0.118 nan 8.150 nan 0.000 0.444 250 D N -0.259 120.145 120.400 0.006 0.000 2.144 250 D HA -0.090 4.550 4.640 0.000 0.000 0.200 250 D C 2.105 178.412 176.300 0.010 0.000 0.978 250 D CA 1.385 55.391 54.000 0.011 0.000 0.833 250 D CB -0.318 40.491 40.800 0.016 0.000 0.961 250 D HN 0.232 nan 8.370 nan 0.000 0.470 251 V N 1.289 121.207 119.914 0.006 0.000 2.287 251 V HA -0.251 3.869 4.120 0.000 0.000 0.248 251 V C 2.569 178.666 176.094 0.005 0.000 1.053 251 V CA 1.929 64.232 62.300 0.005 0.000 1.027 251 V CB -0.800 31.021 31.823 -0.003 0.000 0.646 251 V HN 0.220 nan 8.190 nan 0.000 0.447 252 T N -0.540 114.016 114.554 0.005 0.000 2.708 252 T HA -0.188 4.162 4.350 0.000 0.000 0.266 252 T C 2.084 176.787 174.700 0.005 0.000 1.037 252 T CA 1.536 63.639 62.100 0.004 0.000 1.146 252 T CB -0.236 68.635 68.868 0.005 0.000 0.865 252 T HN 0.398 nan 8.240 nan 0.000 0.435 253 R N 0.708 121.211 120.500 0.006 0.000 2.073 253 R HA -0.062 4.278 4.340 0.000 0.000 0.234 253 R C 2.594 178.897 176.300 0.004 0.000 1.134 253 R CA 1.151 57.254 56.100 0.005 0.000 0.952 253 R CB -0.138 30.166 30.300 0.006 0.000 0.850 253 R HN 0.388 nan 8.270 nan 0.000 0.433 254 E N 0.219 120.424 120.200 0.008 0.000 2.072 254 E HA -0.108 4.242 4.350 0.000 0.000 0.190 254 E C 2.188 178.792 176.600 0.006 0.000 0.982 254 E CA 0.912 57.317 56.400 0.009 0.000 0.803 254 E CB -0.177 29.536 29.700 0.021 0.000 0.755 254 E HN 0.130 nan 8.360 nan 0.000 0.453 255 V N 1.674 121.594 119.914 0.009 0.000 2.323 255 V HA -0.194 3.926 4.120 0.000 0.000 0.244 255 V C 2.503 178.599 176.094 0.003 0.000 1.041 255 V CA 1.241 63.546 62.300 0.009 0.000 1.025 255 V CB -0.468 31.360 31.823 0.009 0.000 0.656 255 V HN 0.187 nan 8.190 nan 0.000 0.451 256 L N 0.404 121.627 121.223 0.001 0.000 2.201 256 L HA -0.028 4.312 4.340 0.000 0.000 0.212 256 L C 2.453 179.321 176.870 -0.004 0.000 1.105 256 L CA 1.466 56.306 54.840 -0.001 0.000 0.775 256 L CB -0.918 41.141 42.059 0.000 0.000 0.913 256 L HN 0.486 nan 8.230 nan 0.000 0.440 257 G N -1.056 107.741 108.800 -0.006 0.000 2.572 257 G HA2 0.163 4.123 3.960 0.000 0.000 0.216 257 G HA3 0.163 4.123 3.960 0.000 0.000 0.216 257 G C 1.257 176.145 174.900 -0.019 0.000 1.133 257 G CA 0.556 45.650 45.100 -0.011 0.000 0.791 257 G HN 0.509 nan 8.290 nan 0.000 0.538 258 G N -0.212 108.576 108.800 -0.020 0.000 2.132 258 G HA2 -0.246 3.714 3.960 0.000 0.000 0.234 258 G HA3 -0.246 3.714 3.960 0.000 0.000 0.234 258 G C 1.119 175.982 174.900 -0.063 0.000 0.989 258 G CA 0.985 46.066 45.100 -0.032 0.000 0.676 258 G HN 1.265 nan 8.290 nan 0.000 0.522 259 S N -1.420 114.245 115.700 -0.058 0.000 2.556 259 S HA 0.741 5.211 4.470 0.000 0.000 0.216 259 S C 0.753 175.300 174.600 -0.088 0.000 0.970 259 S CA 0.997 59.135 58.200 -0.104 0.000 0.912 259 S CB 0.928 64.090 63.200 -0.063 0.000 0.790 259 S HN 1.999 nan 8.310 nan 0.000 0.504 260 A N 0.994 123.808 122.820 -0.010 0.000 2.517 260 A HA 0.647 4.967 4.320 0.000 0.000 0.297 260 A C 0.225 177.861 177.584 0.088 0.000 1.050 260 A CA -0.292 51.801 52.037 0.094 0.000 0.694 260 A CB 1.025 20.084 19.000 0.098 0.000 1.277 260 A HN 0.366 nan 8.150 nan 0.000 0.400 261 T N -1.766 112.878 114.554 0.150 0.000 3.111 261 T HA 0.649 4.999 4.350 0.000 0.000 0.284 261 T C 0.236 174.999 174.700 0.105 0.000 0.983 261 T CA 0.669 62.837 62.100 0.114 0.000 0.900 261 T CB 0.119 69.063 68.868 0.127 0.000 1.132 261 T HN 2.121 nan 8.240 nan 0.000 0.531 262 A N 1.164 124.037 122.820 0.089 0.000 2.604 262 A HA 0.722 5.042 4.320 0.000 0.000 0.295 262 A C -1.851 175.713 177.584 -0.033 0.000 1.067 262 A CA -0.847 51.197 52.037 0.013 0.000 0.683 262 A CB 1.178 20.170 19.000 -0.014 0.000 1.281 262 A HN 0.240 nan 8.150 nan 0.000 0.407 263 I N 1.398 121.918 120.570 -0.084 0.000 2.436 263 I HA 0.444 4.614 4.170 0.000 0.000 0.289 263 I C 0.509 176.554 176.117 -0.120 0.000 1.010 263 I CA -0.314 60.940 61.300 -0.077 0.000 1.098 263 I CB 1.559 39.531 38.000 -0.048 0.000 1.266 263 I HN 0.668 nan 8.210 nan 0.000 0.434 264 S N 7.212 122.849 115.700 -0.106 0.000 2.513 264 S HA 0.630 5.100 4.470 0.000 0.000 0.276 264 S C -0.465 174.092 174.600 -0.071 0.000 1.254 264 S CA -0.434 57.700 58.200 -0.110 0.000 1.053 264 S CB 0.324 63.464 63.200 -0.100 0.000 0.958 264 S HN 0.414 nan 8.310 nan 0.000 0.491 265 I N 4.861 125.395 120.570 -0.060 0.000 2.362 265 I HA 0.414 4.584 4.170 0.000 0.000 0.289 265 I C -0.209 175.862 176.117 -0.076 0.000 0.994 265 I CA -0.546 60.713 61.300 -0.069 0.000 1.158 265 I CB 1.672 39.651 38.000 -0.035 0.000 1.315 265 I HN 0.531 nan 8.210 nan 0.000 0.451 266 K N 4.127 124.465 120.400 -0.104 0.000 2.502 266 K HA 0.259 4.579 4.320 0.000 0.000 0.254 266 K C 0.880 177.383 176.600 -0.161 0.000 0.947 266 K CA -0.404 55.829 56.287 -0.091 0.000 0.834 266 K CB 2.003 34.479 32.500 -0.040 0.000 1.112 266 K HN 0.694 nan 8.250 nan 0.000 0.427 267 T N -1.014 113.438 114.554 -0.171 0.000 2.929 267 T HA -0.176 4.174 4.350 0.000 0.000 0.271 267 T C 1.873 176.419 174.700 -0.257 0.000 1.085 267 T CA 1.197 63.142 62.100 -0.259 0.000 1.125 267 T CB -0.105 68.657 68.868 -0.177 0.000 0.874 267 T HN 0.533 nan 8.240 nan 0.000 0.494 268 A N 2.803 125.520 122.820 -0.171 0.000 1.972 268 A HA -0.087 4.233 4.320 0.000 0.000 0.219 268 A C 2.468 179.920 177.584 -0.220 0.000 1.169 268 A CA 1.554 53.492 52.037 -0.166 0.000 0.635 268 A CB -0.500 18.444 19.000 -0.094 0.000 0.810 268 A HN 0.807 nan 8.150 nan 0.000 0.446 269 R N -1.656 118.702 120.500 -0.237 0.000 2.279 269 R HA 0.089 4.429 4.340 0.000 0.000 0.195 269 R C 1.101 177.224 176.300 -0.295 0.000 0.905 269 R CA 1.225 57.114 56.100 -0.352 0.000 1.044 269 R CB -0.412 29.633 30.300 -0.425 0.000 1.056 269 R HN 0.358 nan 8.270 nan 0.000 0.535 270 T N -3.052 111.346 114.554 -0.261 0.000 3.091 270 T HA 0.413 4.763 4.350 0.000 0.000 0.277 270 T C 1.092 175.630 174.700 -0.270 0.000 0.996 270 T CA -0.072 61.886 62.100 -0.236 0.000 0.897 270 T CB 0.734 69.476 68.868 -0.210 0.000 1.109 270 T HN 0.434 nan 8.240 nan 0.000 0.534 271 G N 2.223 110.813 108.800 -0.350 0.000 2.614 271 G HA2 -0.298 3.662 3.960 0.000 0.000 0.303 271 G HA3 -0.298 3.662 3.960 0.000 0.000 0.303 271 G C 0.196 174.781 174.900 -0.525 0.000 1.270 271 G CA 0.790 45.587 45.100 -0.506 0.000 0.988 271 G HN 0.305 nan 8.290 nan 0.000 0.551 272 F N -0.239 119.574 119.950 -0.229 0.000 2.490 272 F HA 0.239 4.766 4.527 -0.000 0.000 0.280 272 F C 3.087 178.791 175.800 -0.159 0.000 1.030 272 F CA 1.485 59.282 58.000 -0.338 0.000 1.367 272 F CB -1.044 37.461 39.000 -0.825 0.000 1.131 272 F HN 0.409 nan 8.300 nan 0.000 0.632 273 T N -0.115 114.580 114.554 0.234 0.000 2.708 273 T HA -0.098 4.252 4.350 0.000 0.000 0.266 273 T C 2.342 177.067 174.700 0.041 0.000 1.037 273 T CA 1.687 63.932 62.100 0.242 0.000 1.146 273 T CB -0.953 68.096 68.868 0.302 0.000 0.865 273 T HN 0.382 nan 8.240 nan 0.000 0.435 274 G N 0.708 109.518 108.800 0.018 0.000 2.403 274 G HA2 -0.141 3.819 3.960 0.000 0.000 0.216 274 G HA3 -0.141 3.819 3.960 0.000 0.000 0.216 274 G C 1.879 176.708 174.900 -0.118 0.000 1.154 274 G CA 0.860 45.948 45.100 -0.020 0.000 0.784 274 G HN 0.477 nan 8.290 nan 0.000 0.538 275 S N 0.388 115.940 115.700 -0.247 0.000 2.399 275 S HA -0.096 4.374 4.470 0.000 0.000 0.231 275 S C 2.515 176.990 174.600 -0.210 0.000 1.022 275 S CA 1.573 59.492 58.200 -0.468 0.000 0.983 275 S CB -0.311 62.171 63.200 -1.196 0.000 0.803 275 S HN 0.434 nan 8.310 nan 0.000 0.480 276 T N 1.933 116.485 114.554 -0.003 0.000 2.821 276 T HA -0.026 4.324 4.350 0.000 0.000 0.267 276 T C 1.873 176.422 174.700 -0.251 0.000 1.046 276 T CA 0.931 63.010 62.100 -0.035 0.000 1.139 276 T CB -0.116 68.726 68.868 -0.044 0.000 0.871 276 T HN 0.348 nan 8.240 nan 0.000 0.454 277 R N 0.293 120.710 120.500 -0.139 0.000 2.096 277 R HA -0.025 4.315 4.340 0.000 0.000 0.235 277 R C 2.477 178.758 176.300 -0.032 0.000 1.127 277 R CA 0.921 56.970 56.100 -0.085 0.000 0.968 277 R CB -0.554 29.716 30.300 -0.050 0.000 0.861 277 R HN 0.237 nan 8.270 nan 0.000 0.440 278 V N 0.527 120.416 119.914 -0.041 0.000 2.307 278 V HA -0.268 3.852 4.120 0.000 0.000 0.245 278 V C 2.434 178.531 176.094 0.006 0.000 1.045 278 V CA 1.913 64.198 62.300 -0.025 0.000 1.024 278 V CB -0.775 31.014 31.823 -0.057 0.000 0.651 278 V HN 0.466 nan 8.190 nan 0.000 0.449 279 H N 0.263 119.293 119.070 -0.066 0.000 2.319 279 H HA -0.217 4.340 4.556 0.000 0.000 0.299 279 H C 2.317 177.644 175.328 -0.001 0.000 1.092 279 H CA 2.491 58.499 56.048 -0.066 0.000 1.302 279 H CB -0.376 29.268 29.762 -0.196 0.000 1.373 279 H HN 0.622 nan 8.280 nan 0.000 0.497 280 H N -0.636 118.437 119.070 0.006 0.000 2.389 280 H HA -0.106 4.450 4.556 0.000 0.000 0.299 280 H C 2.446 177.720 175.328 -0.092 0.000 1.081 280 H CA 0.664 56.690 56.048 -0.036 0.000 1.345 280 H CB 0.344 30.132 29.762 0.043 0.000 1.393 280 H HN 0.229 nan 8.280 nan 0.000 0.520 281 L N 1.087 122.347 121.223 0.060 0.000 2.027 281 L HA -0.056 4.284 4.340 0.000 0.000 0.206 281 L C 2.503 179.350 176.870 -0.039 0.000 1.074 281 L CA 1.732 56.577 54.840 0.009 0.000 0.745 281 L CB -0.760 41.304 42.059 0.009 0.000 0.898 281 L HN 0.152 nan 8.230 nan 0.000 0.433 282 A N -0.924 121.852 122.820 -0.074 0.000 1.933 282 A HA -0.245 4.075 4.320 0.000 0.000 0.218 282 A C 2.342 179.847 177.584 -0.131 0.000 1.175 282 A CA 1.754 53.734 52.037 -0.095 0.000 0.628 282 A CB -0.705 18.233 19.000 -0.104 0.000 0.814 282 A HN 0.624 nan 8.150 nan 0.000 0.444 283 E N -0.582 119.483 120.200 -0.225 0.000 2.072 283 E HA -0.101 4.249 4.350 0.000 0.000 0.191 283 E C 2.086 178.613 176.600 -0.122 0.000 0.985 283 E CA 0.920 57.186 56.400 -0.223 0.000 0.801 283 E CB -0.375 29.109 29.700 -0.359 0.000 0.750 283 E HN 0.517 nan 8.360 nan 0.000 0.452 284 G N 1.086 109.829 108.800 -0.095 0.000 2.422 284 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 284 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 284 G C 1.543 176.418 174.900 -0.041 0.000 1.146 284 G CA 0.479 45.544 45.100 -0.058 0.000 0.769 284 G HN 0.200 nan 8.290 nan 0.000 0.547 285 L N 0.036 121.236 121.223 -0.038 0.000 2.313 285 L HA 0.227 4.567 4.340 0.000 0.000 0.214 285 L C 1.776 178.632 176.870 -0.023 0.000 1.119 285 L CA 0.564 55.389 54.840 -0.025 0.000 0.809 285 L CB -0.176 41.872 42.059 -0.019 0.000 0.933 285 L HN 0.397 nan 8.230 nan 0.000 0.449 286 G N 1.054 109.833 108.800 -0.035 0.000 2.414 286 G HA2 -0.201 3.759 3.960 0.000 0.000 0.256 286 G HA3 -0.201 3.759 3.960 0.000 0.000 0.256 286 G C -0.499 174.394 174.900 -0.011 0.000 1.128 286 G CA -0.418 44.667 45.100 -0.025 0.000 0.944 286 G HN 0.158 nan 8.290 nan 0.000 0.500 287 L N -0.045 121.166 121.223 -0.019 0.000 2.381 287 L HA 0.538 4.878 4.340 0.000 0.000 0.268 287 L C -0.196 176.678 176.870 0.005 0.000 0.997 287 L CA -1.380 53.460 54.840 0.001 0.000 0.818 287 L CB 1.607 43.662 42.059 -0.006 0.000 1.310 287 L HN -0.014 nan 8.230 nan 0.000 0.416 288 D N 3.114 123.541 120.400 0.045 0.000 2.382 288 D HA 0.423 5.063 4.640 0.000 0.000 0.240 288 D C -0.213 176.069 176.300 -0.030 0.000 1.146 288 D CA 0.389 54.434 54.000 0.074 0.000 0.897 288 D CB 1.090 41.982 40.800 0.153 0.000 1.197 288 D HN 0.405 nan 8.370 nan 0.000 0.432 289 M N -0.946 118.637 119.600 -0.028 0.000 2.433 289 M HA 0.645 5.125 4.480 0.000 0.000 0.290 289 M C -1.679 174.556 176.300 -0.108 0.000 1.173 289 M CA -1.004 54.246 55.300 -0.083 0.000 0.905 289 M CB 2.118 34.711 32.600 -0.013 0.000 1.692 289 M HN -0.074 nan 8.290 nan 0.000 0.462 290 V N 3.068 122.862 119.914 -0.199 0.000 2.789 290 V HA 0.487 4.607 4.120 0.000 0.000 0.311 290 V C -0.254 175.803 176.094 -0.061 0.000 1.073 290 V CA -0.739 61.447 62.300 -0.189 0.000 0.921 290 V CB 2.372 33.918 31.823 -0.463 0.000 1.009 290 V HN 0.910 nan 8.190 nan 0.000 0.426 291 M N 3.664 123.280 119.600 0.026 0.000 2.194 291 M HA 0.357 4.837 4.480 0.000 0.000 0.347 291 M C 0.660 176.971 176.300 0.020 0.000 1.439 291 M CA 0.194 55.528 55.300 0.057 0.000 1.131 291 M CB 0.228 32.900 32.600 0.120 0.000 1.733 291 M HN 0.831 nan 8.290 nan 0.000 0.467 292 G N 2.833 111.628 108.800 -0.009 0.000 2.522 292 G HA2 0.340 4.300 3.960 0.000 0.000 0.304 292 G HA3 0.340 4.300 3.960 0.000 0.000 0.304 292 G C -0.437 174.453 174.900 -0.016 0.000 1.210 292 G CA -0.534 44.551 45.100 -0.024 0.000 0.960 292 G HN 0.685 nan 8.290 nan 0.000 0.497 293 N N -0.547 118.129 118.700 -0.040 0.000 2.342 293 N HA 0.184 4.924 4.740 0.000 0.000 0.293 293 N C -0.401 175.073 175.510 -0.060 0.000 1.026 293 N CA -0.467 52.565 53.050 -0.031 0.000 0.857 293 N CB 2.327 40.792 38.487 -0.036 0.000 1.256 293 N HN 0.338 nan 8.380 nan 0.000 0.484 294 Q N 3.928 123.711 119.800 -0.028 0.000 2.217 294 Q HA 0.406 4.746 4.340 0.000 0.000 0.226 294 Q C -0.126 175.866 176.000 -0.014 0.000 0.875 294 Q CA -0.024 55.760 55.803 -0.032 0.000 0.974 294 Q CB -0.812 27.924 28.738 -0.003 0.000 1.079 294 Q HN 0.743 nan 8.270 nan 0.000 0.463 295 I N 0.965 121.533 120.570 -0.004 0.000 6.341 295 I HA -0.308 3.862 4.170 0.000 0.000 0.126 295 I C -0.815 175.418 176.117 0.194 0.000 1.823 295 I CA 0.261 61.609 61.300 0.081 0.000 2.045 295 I CB -1.108 36.936 38.000 0.073 0.000 3.471 295 I HN 0.311 nan 8.210 nan 0.000 0.172 296 D N 2.050 122.546 120.400 0.160 0.000 2.362 296 D HA 0.398 5.038 4.640 0.000 0.000 0.242 296 D C 0.838 177.317 176.300 0.299 0.000 1.132 296 D CA 0.608 54.722 54.000 0.191 0.000 0.907 296 D CB 1.169 42.041 40.800 0.119 0.000 1.195 296 D HN 0.381 nan 8.370 nan 0.000 0.429 297 G N -0.110 108.884 108.800 0.324 0.000 2.525 297 G HA2 0.036 3.996 3.960 0.000 0.000 0.287 297 G HA3 0.036 3.996 3.960 0.000 0.000 0.287 297 G C 0.692 175.656 174.900 0.107 0.000 1.350 297 G CA -0.218 45.041 45.100 0.265 0.000 1.039 297 G HN 0.414 nan 8.290 nan 0.000 0.513 298 Q N -1.136 118.625 119.800 -0.065 0.000 2.226 298 Q HA -0.052 4.288 4.340 0.000 0.000 0.204 298 Q C 2.548 178.461 176.000 -0.146 0.000 0.975 298 Q CA 0.855 56.465 55.803 -0.322 0.000 0.866 298 Q CB -0.128 28.351 28.738 -0.432 0.000 0.915 298 Q HN 0.586 nan 8.270 nan 0.000 0.440 299 I N -0.021 120.533 120.570 -0.027 0.000 2.179 299 I HA -0.192 3.978 4.170 0.000 0.000 0.242 299 I C 2.299 178.434 176.117 0.029 0.000 1.088 299 I CA 1.232 62.539 61.300 0.011 0.000 1.357 299 I CB -0.531 37.506 38.000 0.062 0.000 1.051 299 I HN 0.254 nan 8.210 nan 0.000 0.409 300 G N -0.078 108.753 108.800 0.051 0.000 2.443 300 G HA2 -0.169 3.791 3.960 0.000 0.000 0.219 300 G HA3 -0.169 3.791 3.960 0.000 0.000 0.219 300 G C 1.642 176.569 174.900 0.046 0.000 1.131 300 G CA 1.130 46.251 45.100 0.035 0.000 0.775 300 G HN 0.281 nan 8.290 nan 0.000 0.547 301 T N 1.500 116.078 114.554 0.039 0.000 2.857 301 T HA 0.098 4.448 4.350 0.000 0.000 0.266 301 T C 2.800 177.523 174.700 0.038 0.000 1.048 301 T CA 1.173 63.305 62.100 0.053 0.000 1.139 301 T CB -0.219 68.668 68.868 0.033 0.000 0.874 301 T HN 0.341 nan 8.240 nan 0.000 0.455 302 A N 0.471 123.292 122.820 0.002 0.000 1.972 302 A HA -0.102 4.218 4.320 0.000 0.000 0.219 302 A C 2.621 180.268 177.584 0.106 0.000 1.169 302 A CA 1.252 53.304 52.037 0.026 0.000 0.635 302 A CB -1.213 17.790 19.000 0.004 0.000 0.810 302 A HN 0.621 nan 8.150 nan 0.000 0.446 303 C N -1.396 117.993 119.300 0.149 0.000 2.466 303 C HA -0.040 4.420 4.460 0.000 0.000 0.278 303 C C 3.028 178.211 174.990 0.321 0.000 1.288 303 C CA 1.418 60.623 59.018 0.312 0.000 1.722 303 C CB -1.348 26.480 27.740 0.145 0.000 2.017 303 C HN 0.641 nan 8.230 nan 0.000 0.488 304 T N 0.309 114.973 114.554 0.182 0.000 2.684 304 T HA -0.194 4.156 4.350 0.000 0.000 0.267 304 T C 1.815 176.628 174.700 0.188 0.000 1.036 304 T CA 1.738 63.945 62.100 0.177 0.000 1.148 304 T CB -0.520 68.417 68.868 0.115 0.000 0.863 304 T HN 0.370 nan 8.240 nan 0.000 0.436 305 V N 0.981 120.972 119.914 0.128 0.000 2.515 305 V HA -0.146 3.974 4.120 0.000 0.000 0.250 305 V C 2.488 178.611 176.094 0.048 0.000 1.058 305 V CA 1.927 64.279 62.300 0.086 0.000 1.064 305 V CB -0.626 31.234 31.823 0.061 0.000 0.675 305 V HN 0.439 nan 8.190 nan 0.000 0.461 306 S N -0.293 115.434 115.700 0.046 0.000 2.359 306 S HA -0.193 4.277 4.470 0.000 0.000 0.224 306 S C 1.667 176.171 174.600 -0.160 0.000 1.035 306 S CA 2.182 60.328 58.200 -0.090 0.000 1.018 306 S CB -0.460 62.643 63.200 -0.162 0.000 0.876 306 S HN 0.753 nan 8.310 nan 0.000 0.448 307 F N 2.000 121.864 119.950 -0.144 0.000 2.149 307 F HA 0.131 4.657 4.527 -0.000 0.000 0.294 307 F C 2.329 178.138 175.800 0.015 0.000 1.095 307 F CA 1.190 59.131 58.000 -0.097 0.000 1.276 307 F CB -0.908 38.156 39.000 0.106 0.000 1.023 307 F HN 0.229 nan 8.300 nan 0.000 0.480 308 G N -0.809 108.107 108.800 0.194 0.000 2.450 308 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 308 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 308 G C 1.545 176.446 174.900 0.002 0.000 1.130 308 G CA 1.502 46.682 45.100 0.134 0.000 0.760 308 G HN 0.466 nan 8.290 nan 0.000 0.557 309 T N -1.639 112.879 114.554 -0.059 0.000 3.085 309 T HA 0.410 4.760 4.350 0.000 0.000 0.263 309 T C 2.369 176.971 174.700 -0.164 0.000 1.127 309 T CA 1.167 63.221 62.100 -0.076 0.000 1.103 309 T CB 0.102 68.921 68.868 -0.083 0.000 0.921 309 T HN 0.283 nan 8.240 nan 0.000 0.510 310 A N 0.442 123.041 122.820 -0.368 0.000 2.066 310 A HA 0.435 4.755 4.320 0.000 0.000 0.218 310 A C 0.379 177.440 177.584 -0.872 0.000 1.157 310 A CA 0.208 51.837 52.037 -0.680 0.000 0.670 310 A CB -0.376 18.003 19.000 -1.035 0.000 0.804 310 A HN 0.517 nan 8.150 nan 0.000 0.453 311 F N -2.241 117.529 119.950 -0.299 0.000 2.577 311 F HA 0.415 4.942 4.527 0.000 0.000 0.318 311 F C 1.150 176.750 175.800 -0.334 0.000 1.065 311 F CA -0.952 56.858 58.000 -0.316 0.000 0.929 311 F CB 1.202 39.913 39.000 -0.481 0.000 1.237 311 F HN 0.013 nan 8.300 nan 0.000 0.468 312 E N 1.093 121.020 120.200 -0.454 0.000 2.072 312 E HA -0.105 4.245 4.350 0.000 0.000 0.190 312 E C 1.920 178.392 176.600 -0.213 0.000 0.982 312 E CA 1.107 57.064 56.400 -0.739 0.000 0.803 312 E CB 0.179 29.251 29.700 -1.047 0.000 0.755 312 E HN 0.485 nan 8.360 nan 0.000 0.453 313 R N 0.124 120.609 120.500 -0.026 0.000 2.152 313 R HA -0.080 4.260 4.340 0.000 0.000 0.232 313 R C 2.402 178.766 176.300 0.106 0.000 1.117 313 R CA 1.714 57.835 56.100 0.035 0.000 0.981 313 R CB -0.940 29.386 30.300 0.043 0.000 0.870 313 R HN 0.372 nan 8.270 nan 0.000 0.451 314 T N -2.028 112.622 114.554 0.160 0.000 3.009 314 T HA -0.019 4.331 4.350 0.000 0.000 0.258 314 T C 1.881 176.658 174.700 0.128 0.000 1.063 314 T CA 0.894 63.108 62.100 0.191 0.000 1.139 314 T CB -0.079 68.936 68.868 0.245 0.000 0.890 314 T HN 0.227 nan 8.240 nan 0.000 0.471 315 S N 2.127 117.867 115.700 0.065 0.000 2.558 315 S HA 0.031 4.501 4.470 0.000 0.000 0.217 315 S C 2.026 176.628 174.600 0.004 0.000 0.975 315 S CA -0.144 58.087 58.200 0.053 0.000 0.912 315 S CB -0.545 62.705 63.200 0.084 0.000 0.776 315 S HN 0.769 nan 8.310 nan 0.000 0.526 316 R N 0.575 121.020 120.500 -0.090 0.000 2.235 316 R HA 0.128 4.468 4.340 0.000 0.000 0.213 316 R C 0.217 176.341 176.300 -0.293 0.000 1.059 316 R CA 0.619 56.591 56.100 -0.213 0.000 0.997 316 R CB -0.417 29.684 30.300 -0.332 0.000 0.884 316 R HN 0.439 nan 8.270 nan 0.000 0.462 317 H N 0.259 119.355 119.070 0.043 0.000 2.616 317 H HA 0.502 5.058 4.556 -0.000 0.000 0.353 317 H C -0.343 175.008 175.328 0.038 0.000 1.170 317 H CA -0.843 55.232 56.048 0.046 0.000 1.212 317 H CB 1.653 31.438 29.762 0.038 0.000 1.653 317 H HN 0.206 nan 8.280 nan 0.000 0.537 318 A N 1.115 124.040 122.820 0.177 0.000 2.425 318 A HA 0.466 4.786 4.320 0.000 0.000 0.242 318 A C 0.773 178.426 177.584 0.114 0.000 1.077 318 A CA 0.333 52.437 52.037 0.112 0.000 0.781 318 A CB -0.041 19.018 19.000 0.098 0.000 1.020 318 A HN 0.750 nan 8.150 nan 0.000 0.494 319 G N 0.252 109.105 108.800 0.087 0.000 2.400 319 G HA2 0.520 4.480 3.960 0.000 0.000 0.333 319 G HA3 0.520 4.480 3.960 0.000 0.000 0.333 319 G C -0.614 174.329 174.900 0.071 0.000 1.143 319 G CA -0.577 44.574 45.100 0.085 0.000 0.914 319 G HN 0.748 nan 8.290 nan 0.000 0.480 320 E N 1.217 121.454 120.200 0.063 0.000 1.858 320 E HA 0.193 4.543 4.350 0.000 0.000 0.267 320 E C 0.108 176.738 176.600 0.050 0.000 1.215 320 E CA 0.076 56.495 56.400 0.033 0.000 0.952 320 E CB 0.386 30.087 29.700 0.002 0.000 1.058 320 E HN 0.298 nan 8.360 nan 0.000 0.407 321 L N 1.890 123.152 121.223 0.065 0.000 3.289 321 L HA 0.126 4.466 4.340 0.000 0.000 0.291 321 L C 0.915 177.879 176.870 0.156 0.000 1.279 321 L CA 0.002 54.922 54.840 0.134 0.000 1.025 321 L CB 0.435 42.577 42.059 0.137 0.000 1.413 321 L HN 0.342 nan 8.230 nan 0.000 0.593 322 S N -4.004 111.709 115.700 0.021 0.000 2.733 322 S HA 0.109 4.579 4.470 0.000 0.000 0.247 322 S C 1.048 175.470 174.600 -0.296 0.000 1.043 322 S CA -0.327 57.731 58.200 -0.236 0.000 1.066 322 S CB -0.102 63.001 63.200 -0.161 0.000 1.045 322 S HN 0.273 nan 8.310 nan 0.000 0.586 323 N N 1.912 120.571 118.700 -0.068 0.000 2.520 323 N HA 0.078 4.818 4.740 0.000 0.000 0.185 323 N C 1.151 176.659 175.510 -0.004 0.000 1.068 323 N CA 1.271 54.314 53.050 -0.012 0.000 0.911 323 N CB -0.586 37.903 38.487 0.003 0.000 0.961 323 N HN 0.746 nan 8.380 nan 0.000 0.446 324 F N -0.445 119.529 119.950 0.039 0.000 2.451 324 F HA 0.064 4.591 4.527 -0.000 0.000 0.299 324 F C 1.336 177.089 175.800 -0.078 0.000 1.101 324 F CA 0.547 58.539 58.000 -0.014 0.000 1.436 324 F CB -0.771 38.226 39.000 -0.006 0.000 1.074 324 F HN -0.043 nan 8.300 nan 0.000 0.553 325 L N 0.612 121.431 121.223 -0.673 0.000 2.265 325 L HA -0.172 4.168 4.340 0.000 0.000 0.215 325 L C 1.586 178.357 176.870 -0.166 0.000 1.117 325 L CA 1.155 55.728 54.840 -0.445 0.000 0.782 325 L CB -0.739 40.955 42.059 -0.609 0.000 0.914 325 L HN 0.146 nan 8.230 nan 0.000 0.441 326 D N -0.497 119.827 120.400 -0.126 0.000 2.355 326 D HA 0.047 4.687 4.640 0.000 0.000 0.218 326 D C 0.944 177.047 176.300 -0.328 0.000 1.004 326 D CA 0.477 54.431 54.000 -0.076 0.000 0.880 326 D CB 0.150 41.040 40.800 0.150 0.000 0.911 326 D HN 0.293 nan 8.370 nan 0.000 0.528 327 M N 0.407 119.710 119.600 -0.496 0.000 2.242 327 M HA 0.007 4.487 4.480 0.000 0.000 0.344 327 M C 1.696 177.857 176.300 -0.233 0.000 1.140 327 M CA -0.175 54.762 55.300 -0.604 0.000 1.160 327 M CB 1.479 33.804 32.600 -0.458 0.000 1.491 327 M HN -0.186 nan 8.290 nan 0.000 0.459 328 S N 0.014 115.615 115.700 -0.165 0.000 2.481 328 S HA 0.013 4.483 4.470 0.000 0.000 0.231 328 S C 0.169 174.762 174.600 -0.012 0.000 0.996 328 S CA 0.680 58.857 58.200 -0.038 0.000 0.942 328 S CB -0.017 63.198 63.200 0.025 0.000 0.768 328 S HN 0.839 nan 8.310 nan 0.000 0.520 329 D N -1.566 118.790 120.400 -0.073 0.000 2.769 329 D HA 0.468 5.108 4.640 0.000 0.000 0.309 329 D C -2.174 174.052 176.300 -0.124 0.000 1.315 329 D CA -0.416 53.559 54.000 -0.042 0.000 0.780 329 D CB 1.296 42.128 40.800 0.053 0.000 1.312 329 D HN 0.002 nan 8.370 nan 0.000 0.437 330 D N -0.477 119.873 120.400 -0.083 0.000 2.677 330 D HA 0.358 4.998 4.640 0.000 0.000 0.298 330 D C 0.185 176.433 176.300 -0.087 0.000 1.250 330 D CA -0.371 53.563 54.000 -0.110 0.000 0.888 330 D CB 1.483 42.241 40.800 -0.069 0.000 1.397 330 D HN 0.305 nan 8.370 nan 0.000 0.461 331 L N 0.626 121.772 121.223 -0.129 0.000 2.607 331 L HA 0.287 4.627 4.340 0.000 0.000 0.228 331 L C 0.682 177.505 176.870 -0.079 0.000 1.123 331 L CA 0.151 54.916 54.840 -0.125 0.000 0.890 331 L CB 0.038 41.934 42.059 -0.271 0.000 1.103 331 L HN 0.054 nan 8.230 nan 0.000 0.468 332 L N 0.007 121.188 121.223 -0.069 0.000 2.395 332 L HA 0.121 4.461 4.340 0.000 0.000 0.269 332 L C 1.778 178.628 176.870 -0.033 0.000 1.133 332 L CA -0.143 54.664 54.840 -0.055 0.000 0.812 332 L CB 1.333 43.349 42.059 -0.072 0.000 1.125 332 L HN 0.182 nan 8.230 nan 0.000 0.452 333 T N -1.319 113.220 114.554 -0.026 0.000 2.904 333 T HA -0.001 4.349 4.350 0.000 0.000 0.267 333 T C 0.564 175.256 174.700 -0.014 0.000 1.059 333 T CA 0.346 62.437 62.100 -0.015 0.000 1.137 333 T CB -0.033 68.827 68.868 -0.013 0.000 0.879 333 T HN 0.255 nan 8.240 nan 0.000 0.467 334 V N 3.345 123.246 119.914 -0.021 0.000 2.380 334 V HA 0.409 4.529 4.120 0.000 0.000 0.286 334 V C -2.635 173.439 176.094 -0.033 0.000 1.015 334 V CA -2.263 60.026 62.300 -0.019 0.000 0.834 334 V CB 1.434 33.247 31.823 -0.017 0.000 1.009 334 V HN 0.176 nan 8.190 nan 0.000 0.428 335 P HA 0.167 nan 4.420 nan 0.000 0.267 335 P C -0.191 177.080 177.300 -0.048 0.000 1.200 335 P CA -0.128 62.948 63.100 -0.039 0.000 0.772 335 P CB 0.558 32.267 31.700 0.015 0.000 0.855 336 L N 2.739 123.881 121.223 -0.135 0.000 2.456 336 L HA 0.110 4.450 4.340 0.000 0.000 0.272 336 L C 0.799 177.706 176.870 0.062 0.000 1.189 336 L CA 0.071 54.846 54.840 -0.108 0.000 0.846 336 L CB 0.071 41.925 42.059 -0.343 0.000 1.111 336 L HN 0.280 nan 8.230 nan 0.000 0.475 337 Q N 4.389 124.242 119.800 0.089 0.000 2.333 337 Q HA 0.536 4.877 4.340 0.000 0.000 0.268 337 Q C -0.742 175.354 176.000 0.161 0.000 1.007 337 Q CA -0.334 55.551 55.803 0.136 0.000 0.810 337 Q CB 2.762 31.551 28.738 0.085 0.000 1.264 337 Q HN 0.525 nan 8.270 nan 0.000 0.452 338 I N 2.065 122.752 120.570 0.195 0.000 2.354 338 I HA 0.368 4.538 4.170 0.000 0.000 0.292 338 I C -0.031 176.215 176.117 0.215 0.000 0.989 338 I CA -0.387 61.018 61.300 0.174 0.000 1.188 338 I CB 1.511 39.555 38.000 0.073 0.000 1.342 338 I HN 0.552 nan 8.210 nan 0.000 0.457 339 S N 2.882 118.683 115.700 0.168 0.000 2.541 339 S HA 0.432 4.902 4.470 0.000 0.000 0.271 339 S C -0.566 174.104 174.600 0.117 0.000 1.133 339 S CA -0.800 57.484 58.200 0.140 0.000 0.876 339 S CB 2.016 65.278 63.200 0.103 0.000 1.105 339 S HN 0.700 nan 8.310 nan 0.000 0.470 340 D N 0.888 121.343 120.400 0.091 0.000 2.837 340 D HA -0.129 4.511 4.640 0.000 0.000 0.230 340 D C 1.082 177.420 176.300 0.063 0.000 1.152 340 D CA 2.164 56.206 54.000 0.071 0.000 0.736 340 D CB -1.612 39.231 40.800 0.072 0.000 1.084 340 D HN 1.918 nan 8.370 nan 0.000 0.429 341 G N -0.448 108.393 108.800 0.068 0.000 2.179 341 G HA2 -0.338 3.622 3.960 0.000 0.000 0.257 341 G HA3 -0.338 3.622 3.960 0.000 0.000 0.257 341 G C 0.127 175.045 174.900 0.030 0.000 1.010 341 G CA 0.965 46.086 45.100 0.034 0.000 0.736 341 G HN 0.548 nan 8.290 nan 0.000 0.513 342 Q N -1.676 118.161 119.800 0.061 0.000 2.495 342 Q HA 0.795 5.135 4.340 0.000 0.000 0.287 342 Q C -1.207 174.854 176.000 0.101 0.000 1.078 342 Q CA -1.144 54.689 55.803 0.050 0.000 0.793 342 Q CB 2.548 31.297 28.738 0.018 0.000 1.459 342 Q HN 0.379 nan 8.270 nan 0.000 0.422 343 L N 1.029 122.297 121.223 0.075 0.000 2.406 343 L HA 0.441 4.781 4.340 0.000 0.000 0.272 343 L C -1.562 175.362 176.870 0.090 0.000 0.980 343 L CA -0.234 54.684 54.840 0.130 0.000 0.831 343 L CB 1.331 43.458 42.059 0.114 0.000 1.253 343 L HN 0.597 nan 8.230 nan 0.000 0.406 344 H N 2.175 121.260 119.070 0.024 0.000 2.511 344 H HA 0.614 5.170 4.556 0.000 0.000 0.346 344 H C -0.244 175.083 175.328 -0.001 0.000 1.128 344 H CA -0.254 55.798 56.048 0.007 0.000 1.342 344 H CB 0.760 30.523 29.762 0.001 0.000 1.470 344 H HN 0.563 nan 8.280 nan 0.000 0.546 345 R N 1.605 122.155 120.500 0.083 0.000 2.594 345 R HA 0.252 4.592 4.340 0.000 0.000 0.272 345 R C -0.378 175.950 176.300 0.046 0.000 1.074 345 R CA -0.630 55.491 56.100 0.034 0.000 1.105 345 R CB 0.382 30.670 30.300 -0.019 0.000 1.008 345 R HN 0.388 nan 8.270 nan 0.000 0.472 346 R N 3.173 123.685 120.500 0.021 0.000 2.623 346 R HA 0.040 4.380 4.340 0.000 0.000 0.271 346 R C -1.542 174.759 176.300 0.002 0.000 1.043 346 R CA -1.385 54.721 56.100 0.011 0.000 1.083 346 R CB 0.062 30.363 30.300 0.001 0.000 0.974 346 R HN 0.696 nan 8.270 nan 0.000 0.436 347 P HA -0.049 nan 4.420 nan 0.000 0.225 347 P C 0.683 177.977 177.300 -0.010 0.000 1.156 347 P CA 0.613 63.709 63.100 -0.007 0.000 0.787 347 P CB 0.292 31.985 31.700 -0.010 0.000 0.802 348 G N 1.448 110.244 108.800 -0.008 0.000 2.634 348 G HA2 0.318 4.278 3.960 0.000 0.000 0.255 348 G HA3 0.318 4.278 3.960 0.000 0.000 0.255 348 G C -2.597 172.302 174.900 -0.003 0.000 1.205 348 G CA -0.916 44.181 45.100 -0.005 0.000 0.884 348 G HN 0.068 nan 8.290 nan 0.000 0.549 349 P HA 0.283 nan 4.420 nan 0.000 0.270 349 P C 1.068 178.380 177.300 0.020 0.000 1.223 349 P CA 1.172 64.277 63.100 0.008 0.000 0.785 349 P CB 0.665 32.370 31.700 0.008 0.000 0.923 350 G N 0.841 109.663 108.800 0.035 0.000 2.574 350 G HA2 -0.321 3.639 3.960 0.000 0.000 0.286 350 G HA3 -0.321 3.639 3.960 0.000 0.000 0.286 350 G C 0.770 175.699 174.900 0.049 0.000 1.212 350 G CA 0.286 45.425 45.100 0.065 0.000 0.979 350 G HN 0.497 nan 8.290 nan 0.000 0.557 351 L N 2.207 123.473 121.223 0.071 0.000 2.552 351 L HA 0.330 4.670 4.340 0.000 0.000 0.227 351 L C 2.338 179.225 176.870 0.028 0.000 1.146 351 L CA 0.993 55.871 54.840 0.063 0.000 0.858 351 L CB -0.559 41.561 42.059 0.102 0.000 0.969 351 L HN 1.972 nan 8.230 nan 0.000 0.451 352 G N 1.669 110.481 108.800 0.019 0.000 2.198 352 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 352 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 352 G C 0.141 175.041 174.900 -0.000 0.000 1.025 352 G CA 0.708 45.811 45.100 0.006 0.000 0.769 352 G HN 0.508 nan 8.290 nan 0.000 0.507 353 I N -4.288 116.284 120.570 0.003 0.000 3.042 353 I HA 0.973 5.143 4.170 0.000 0.000 0.310 353 I C -0.674 175.438 176.117 -0.007 0.000 1.117 353 I CA -1.513 59.782 61.300 -0.008 0.000 1.003 353 I CB 2.531 40.523 38.000 -0.013 0.000 1.228 353 I HN 0.073 nan 8.210 nan 0.000 0.443 354 E N 2.962 123.153 120.200 -0.016 0.000 2.308 354 E HA 0.431 4.781 4.350 0.000 0.000 0.275 354 E C -1.592 174.994 176.600 -0.023 0.000 0.890 354 E CA -0.826 55.565 56.400 -0.015 0.000 0.754 354 E CB 2.340 32.034 29.700 -0.011 0.000 1.207 354 E HN 0.551 nan 8.360 nan 0.000 0.426 355 I N 3.291 123.846 120.570 -0.025 0.000 2.416 355 I HA 0.067 4.237 4.170 0.000 0.000 0.288 355 I C 0.326 176.428 176.117 -0.025 0.000 1.051 355 I CA -0.055 61.223 61.300 -0.036 0.000 1.375 355 I CB 0.639 38.614 38.000 -0.041 0.000 1.407 355 I HN 0.621 nan 8.210 nan 0.000 0.516 356 D N 9.439 129.823 120.400 -0.025 0.000 2.346 356 D HA 0.107 4.747 4.640 0.000 0.000 0.260 356 D C -1.683 174.614 176.300 -0.004 0.000 1.252 356 D CA -1.593 52.401 54.000 -0.010 0.000 0.895 356 D CB 1.767 42.566 40.800 -0.002 0.000 1.097 356 D HN 0.220 nan 8.370 nan 0.000 0.489 357 P HA -0.129 nan 4.420 nan 0.000 0.216 357 P C 0.717 178.023 177.300 0.011 0.000 1.153 357 P CA 0.932 64.036 63.100 0.006 0.000 0.858 357 P CB 0.366 32.070 31.700 0.008 0.000 0.789 358 D N -0.929 119.475 120.400 0.007 0.000 2.178 358 D HA -0.112 4.528 4.640 0.000 0.000 0.202 358 D C 1.815 178.127 176.300 0.020 0.000 0.974 358 D CA 0.970 54.972 54.000 0.003 0.000 0.841 358 D CB -0.237 40.553 40.800 -0.016 0.000 0.953 358 D HN 0.144 nan 8.370 nan 0.000 0.478 359 K N 0.698 121.124 120.400 0.043 0.000 2.057 359 K HA -0.075 4.245 4.320 0.000 0.000 0.206 359 K C 2.158 178.847 176.600 0.148 0.000 1.050 359 K CA 0.185 56.549 56.287 0.129 0.000 0.935 359 K CB -0.693 31.888 32.500 0.136 0.000 0.715 359 K HN 0.153 nan 8.250 nan 0.000 0.439 360 L N 1.333 122.587 121.223 0.051 0.000 2.017 360 L HA -0.096 4.244 4.340 0.000 0.000 0.208 360 L C 2.187 179.090 176.870 0.055 0.000 1.073 360 L CA 2.034 56.886 54.840 0.020 0.000 0.745 360 L CB -0.901 41.149 42.059 -0.014 0.000 0.894 360 L HN 0.150 nan 8.230 nan 0.000 0.432 361 A N -1.476 121.371 122.820 0.045 0.000 1.933 361 A HA -0.305 4.015 4.320 0.000 0.000 0.218 361 A C 2.298 179.900 177.584 0.031 0.000 1.175 361 A CA 1.870 53.931 52.037 0.039 0.000 0.628 361 A CB -1.029 17.989 19.000 0.031 0.000 0.814 361 A HN 0.735 nan 8.150 nan 0.000 0.444 362 H N -2.302 116.700 119.070 -0.112 0.000 2.395 362 H HA -0.062 4.494 4.556 0.000 0.000 0.299 362 H C 1.299 176.460 175.328 -0.279 0.000 1.070 362 H CA 1.886 57.779 56.048 -0.258 0.000 1.356 362 H CB -0.133 29.352 29.762 -0.462 0.000 1.401 362 H HN 0.540 nan 8.280 nan 0.000 0.524 363 Y N 0.782 121.075 120.300 -0.012 0.000 2.478 363 Y HA 0.130 4.680 4.550 0.000 0.000 0.261 363 Y C 0.940 176.892 175.900 0.086 0.000 1.127 363 Y CA -0.049 58.047 58.100 -0.008 0.000 1.288 363 Y CB -0.011 38.500 38.460 0.086 0.000 1.084 363 Y HN 0.142 nan 8.280 nan 0.000 0.530 364 R N 0.644 121.267 120.500 0.205 0.000 2.734 364 R HA 0.133 4.473 4.340 0.000 0.000 0.266 364 R C 0.289 176.669 176.300 0.133 0.000 1.044 364 R CA 1.020 57.246 56.100 0.209 0.000 1.128 364 R CB 0.015 30.401 30.300 0.145 0.000 1.010 364 R HN 0.173 nan 8.270 nan 0.000 0.461 365 T N -2.830 111.800 114.554 0.127 0.000 3.252 365 T HA 0.082 4.432 4.350 0.000 0.000 0.286 365 T C -0.280 174.455 174.700 0.057 0.000 1.013 365 T CA -0.682 61.464 62.100 0.075 0.000 0.914 365 T CB -0.206 68.703 68.868 0.068 0.000 1.131 365 T HN 0.756 nan 8.240 nan 0.000 0.529 366 D N 0.000 120.438 120.400 0.064 0.000 6.856 366 D HA 0.000 4.640 4.640 0.000 0.000 0.175 366 D CA 0.000 54.030 54.000 0.049 0.000 0.868 366 D CB 0.000 40.835 40.800 0.059 0.000 0.688 366 D HN 0.000 nan 8.370 nan 0.000 0.683