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 1li7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLKIFNTLTR QKEEFKPIHA GEVGMYVCGI TVYDLCHIGH GRTFVAFDVV DATA SEQUENCE ARYLRFLGYK LKYVRNITDI DDKIIKRXXX XXESFVAMVD RMIAEMHKDF DATA SEQUENCE DALNILRPDM EPRATHHIAE IIELTEQLIA KGHAYVADNG DVMFDVPTDP DATA SEQUENCE TYGVLSRQXX XXXXXXXXXX XXXXXRNPMD FVLWKMSKEG EPSWPSPWGA DATA SEQUENCE GRPGWHIECS AMNCKQLGNH FDIHGGGSDL MFPHHENEIA QSTCAHDGQY DATA SEQUENCE VNYWMHSGMV MVDREKMXXX XXNFFTVRDV LKYYDAETVR YFLMSGHYRS DATA SEQUENCE QLNYSEENLK QARAALERLY TALRGTDKTV APAGGEAFEA RFIEAMDDDF DATA SEQUENCE NTPEAYSVLF DMAREVNRLK AEDMAAANAM ASHLRKLSAV LGLLEQEPEA DATA SEQUENCE FL 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 0.000 176.339 176.300 0.065 0.000 1.140 1 M CA 0.000 55.338 55.300 0.064 0.000 0.988 1 M CB 0.000 32.641 32.600 0.069 0.000 1.302 2 L N 2.386 123.662 121.223 0.088 0.000 2.562 2 L HA 0.365 4.705 4.340 -0.000 0.000 0.271 2 L C -0.563 176.334 176.870 0.044 0.000 1.167 2 L CA 1.263 56.128 54.840 0.042 0.000 0.917 2 L CB -0.131 41.966 42.059 0.062 0.000 1.187 2 L HN 0.643 nan 8.230 nan 0.000 0.482 3 K N 6.557 126.949 120.400 -0.014 0.000 2.270 3 K HA 0.593 4.913 4.320 -0.000 0.000 0.255 3 K C -1.112 175.508 176.600 0.033 0.000 0.936 3 K CA -0.686 55.635 56.287 0.056 0.000 0.809 3 K CB 2.028 34.570 32.500 0.069 0.000 1.131 3 K HN 0.557 nan 8.250 nan 0.000 0.427 4 I N 2.821 123.485 120.570 0.157 0.000 2.498 4 I HA 0.234 4.404 4.170 -0.000 0.000 0.290 4 I C -0.502 175.852 176.117 0.395 0.000 1.032 4 I CA -1.010 60.450 61.300 0.267 0.000 1.073 4 I CB 1.307 39.438 38.000 0.217 0.000 1.251 4 I HN 0.512 nan 8.210 nan 0.000 0.426 5 F N 6.580 126.710 119.950 0.299 0.000 2.543 5 F HA 0.121 4.648 4.527 -0.000 0.000 0.375 5 F C 0.483 176.470 175.800 0.311 0.000 1.075 5 F CA 0.214 58.368 58.000 0.257 0.000 1.225 5 F CB 0.246 39.375 39.000 0.216 0.000 1.099 5 F HN 0.476 nan 8.300 nan 0.000 0.561 6 N N 4.306 122.865 118.700 -0.235 0.000 2.469 6 N HA 0.116 4.856 4.740 -0.000 0.000 0.253 6 N C 0.625 175.965 175.510 -0.282 0.000 0.970 6 N CA -0.342 52.668 53.050 -0.066 0.000 0.940 6 N CB 1.132 39.595 38.487 -0.039 0.000 1.128 6 N HN 0.739 nan 8.380 nan 0.000 0.503 7 T N 3.148 117.755 114.554 0.088 0.000 2.778 7 T HA -0.175 4.175 4.350 -0.000 0.000 0.269 7 T C 1.737 176.431 174.700 -0.011 0.000 1.050 7 T CA 0.830 63.010 62.100 0.133 0.000 1.137 7 T CB -0.081 69.042 68.868 0.425 0.000 0.860 7 T HN 0.418 nan 8.240 nan 0.000 0.468 8 L N 1.471 122.713 121.223 0.032 0.000 2.042 8 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 8 L C 2.708 179.524 176.870 -0.090 0.000 1.076 8 L CA 2.151 56.977 54.840 -0.024 0.000 0.749 8 L CB -1.009 41.082 42.059 0.053 0.000 0.893 8 L HN 0.494 nan 8.230 nan 0.000 0.432 9 T N -5.306 109.161 114.554 -0.145 0.000 3.023 9 T HA 0.112 4.462 4.350 -0.000 0.000 0.253 9 T C 0.784 175.363 174.700 -0.202 0.000 1.038 9 T CA -0.418 61.591 62.100 -0.152 0.000 0.962 9 T CB 0.144 68.927 68.868 -0.142 0.000 1.018 9 T HN 0.177 nan 8.240 nan 0.000 0.521 10 R N 1.758 122.048 120.500 -0.349 0.000 3.525 10 R HA -0.139 4.201 4.340 -0.000 0.000 0.276 10 R C -0.310 175.775 176.300 -0.360 0.000 1.116 10 R CA 1.239 57.114 56.100 -0.374 0.000 0.745 10 R CB -2.832 27.460 30.300 -0.012 0.000 1.185 10 R HN 0.967 nan 8.270 nan 0.000 0.454 11 Q N -2.013 117.405 119.800 -0.635 0.000 2.633 11 Q HA 0.496 4.835 4.340 -0.000 0.000 0.289 11 Q C -1.223 174.725 176.000 -0.086 0.000 0.940 11 Q CA -1.247 54.471 55.803 -0.142 0.000 0.785 11 Q CB 1.529 30.256 28.738 -0.018 0.000 1.467 11 Q HN -0.014 nan 8.270 nan 0.000 0.401 12 K N 1.236 121.743 120.400 0.178 0.000 2.379 12 K HA 0.211 4.531 4.320 -0.000 0.000 0.284 12 K C -0.586 176.096 176.600 0.136 0.000 1.044 12 K CA -0.052 56.357 56.287 0.203 0.000 0.974 12 K CB 0.559 33.178 32.500 0.198 0.000 0.962 12 K HN 0.357 nan 8.250 nan 0.000 0.474 13 E N 2.433 122.748 120.200 0.191 0.000 2.212 13 E HA 0.070 4.420 4.350 -0.000 0.000 0.268 13 E C -0.728 176.035 176.600 0.272 0.000 0.902 13 E CA -0.685 55.841 56.400 0.210 0.000 0.779 13 E CB 1.839 31.676 29.700 0.229 0.000 1.172 13 E HN 0.533 nan 8.360 nan 0.000 0.409 14 E N 2.475 122.793 120.200 0.198 0.000 2.415 14 E HA -0.037 4.313 4.350 -0.000 0.000 0.263 14 E C -0.866 175.883 176.600 0.247 0.000 0.995 14 E CA -0.196 56.308 56.400 0.174 0.000 0.915 14 E CB 0.330 30.094 29.700 0.107 0.000 0.951 14 E HN 0.256 nan 8.360 nan 0.000 0.449 15 F N 4.220 124.184 119.950 0.023 0.000 2.472 15 F HA 0.363 4.890 4.527 -0.000 0.000 0.364 15 F C -0.129 175.672 175.800 0.002 0.000 1.090 15 F CA 0.048 57.973 58.000 -0.125 0.000 1.188 15 F CB 0.250 39.078 39.000 -0.287 0.000 1.105 15 F HN 0.400 nan 8.300 nan 0.000 0.536 16 K N 8.213 128.193 120.400 -0.700 0.000 2.559 16 K HA 0.506 4.826 4.320 -0.000 0.000 0.249 16 K C -3.073 173.061 176.600 -0.776 0.000 0.958 16 K CA -1.723 54.234 56.287 -0.550 0.000 0.901 16 K CB 0.331 32.726 32.500 -0.174 0.000 1.124 16 K HN 0.558 nan 8.250 nan 0.000 0.437 17 P HA 0.249 nan 4.420 nan 0.000 0.269 17 P C 0.505 177.653 177.300 -0.253 0.000 1.215 17 P CA -0.419 62.389 63.100 -0.487 0.000 0.780 17 P CB 0.860 32.475 31.700 -0.141 0.000 0.898 18 I N 0.831 121.253 120.570 -0.247 0.000 2.252 18 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 18 I C 0.729 176.597 176.117 -0.416 0.000 1.102 18 I CA 1.297 62.369 61.300 -0.379 0.000 1.385 18 I CB -0.502 37.145 38.000 -0.588 0.000 1.064 18 I HN 0.424 nan 8.210 nan 0.000 0.414 19 H N 0.033 119.089 119.070 -0.024 0.000 2.505 19 H HA 0.551 5.107 4.556 -0.000 0.000 0.338 19 H C 0.104 175.454 175.328 0.036 0.000 1.057 19 H CA -0.846 55.206 56.048 0.007 0.000 1.202 19 H CB 1.151 30.924 29.762 0.018 0.000 1.466 19 H HN 0.165 nan 8.280 nan 0.000 0.499 20 A N 2.442 125.344 122.820 0.135 0.000 2.587 20 A HA 0.325 4.645 4.320 -0.000 0.000 0.235 20 A C 1.653 179.312 177.584 0.125 0.000 1.044 20 A CA 0.793 52.890 52.037 0.101 0.000 0.754 20 A CB -0.844 18.190 19.000 0.056 0.000 0.968 20 A HN 1.245 nan 8.150 nan 0.000 0.509 21 G N 1.558 110.440 108.800 0.138 0.000 2.196 21 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.268 21 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.268 21 G C -0.040 175.015 174.900 0.258 0.000 0.975 21 G CA 0.961 46.129 45.100 0.113 0.000 0.648 21 G HN 1.072 nan 8.290 nan 0.000 0.538 22 E N -1.189 119.201 120.200 0.315 0.000 2.343 22 E HA 0.714 5.063 4.350 -0.000 0.000 0.270 22 E C -1.054 175.692 176.600 0.243 0.000 0.895 22 E CA -1.118 55.443 56.400 0.268 0.000 0.767 22 E CB 3.037 32.845 29.700 0.179 0.000 1.248 22 E HN 0.195 nan 8.360 nan 0.000 0.440 23 V N 0.743 120.753 119.914 0.160 0.000 2.686 23 V HA 0.589 4.709 4.120 -0.000 0.000 0.306 23 V C -0.196 175.947 176.094 0.082 0.000 1.065 23 V CA -0.829 61.526 62.300 0.092 0.000 0.894 23 V CB 2.124 33.900 31.823 -0.078 0.000 1.004 23 V HN 0.816 nan 8.190 nan 0.000 0.424 24 G N 3.996 112.861 108.800 0.110 0.000 2.370 24 G HA2 0.681 4.641 3.960 -0.000 0.000 0.317 24 G HA3 0.681 4.641 3.960 -0.000 0.000 0.317 24 G C -0.854 174.125 174.900 0.131 0.000 1.162 24 G CA -0.442 44.722 45.100 0.107 0.000 0.922 24 G HN 0.654 nan 8.290 nan 0.000 0.454 25 M N 3.214 122.857 119.600 0.071 0.000 2.464 25 M HA 0.710 5.189 4.480 -0.000 0.000 0.308 25 M C -2.215 174.131 176.300 0.076 0.000 1.127 25 M CA -1.128 54.209 55.300 0.062 0.000 0.913 25 M CB 2.668 35.217 32.600 -0.085 0.000 1.689 25 M HN 0.505 nan 8.290 nan 0.000 0.445 26 Y N 3.915 124.131 120.300 -0.140 0.000 2.406 26 Y HA 0.723 5.273 4.550 -0.000 0.000 0.340 26 Y C -2.012 173.669 175.900 -0.365 0.000 0.975 26 Y CA -0.627 57.297 58.100 -0.293 0.000 1.056 26 Y CB 1.728 39.851 38.460 -0.561 0.000 1.210 26 Y HN 0.481 nan 8.280 nan 0.000 0.448 27 V N 5.096 124.548 119.914 -0.769 0.000 2.656 27 V HA 0.263 4.383 4.120 -0.000 0.000 0.307 27 V C -0.606 175.146 176.094 -0.570 0.000 1.051 27 V CA -1.174 60.780 62.300 -0.576 0.000 0.893 27 V CB 1.631 33.222 31.823 -0.386 0.000 0.999 27 V HN 0.963 nan 8.190 nan 0.000 0.426 28 C N 4.703 123.936 119.300 -0.112 0.000 2.651 28 C HA 0.463 4.923 4.460 -0.000 0.000 0.410 28 C C 1.450 176.598 174.990 0.264 0.000 1.372 28 C CA 0.123 59.241 59.018 0.167 0.000 1.707 28 C CB -0.868 27.183 27.740 0.519 0.000 2.501 28 C HN 1.082 nan 8.230 nan 0.000 0.598 29 G N 2.264 111.158 108.800 0.157 0.000 2.553 29 G HA2 0.601 4.561 3.960 -0.000 0.000 0.278 29 G HA3 0.601 4.561 3.960 -0.000 0.000 0.278 29 G C -0.041 175.007 174.900 0.245 0.000 1.349 29 G CA 0.183 45.373 45.100 0.151 0.000 1.037 29 G HN 0.996 nan 8.290 nan 0.000 0.508 30 I N -1.741 118.865 120.570 0.060 0.000 2.783 30 I HA 0.735 4.905 4.170 -0.000 0.000 0.312 30 I C 0.792 176.864 176.117 -0.075 0.000 0.988 30 I CA -0.882 60.400 61.300 -0.031 0.000 1.182 30 I CB 1.167 39.068 38.000 -0.165 0.000 1.368 30 I HN 0.500 nan 8.210 nan 0.000 0.511 31 T N 3.570 118.063 114.554 -0.101 0.000 2.743 31 T HA 0.536 4.886 4.350 -0.000 0.000 0.293 31 T C 0.754 175.396 174.700 -0.097 0.000 0.945 31 T CA 0.587 62.632 62.100 -0.091 0.000 1.030 31 T CB 0.673 69.472 68.868 -0.116 0.000 0.912 31 T HN 1.473 nan 8.240 nan 0.000 0.483 32 V N 2.967 122.823 119.914 -0.096 0.000 2.085 32 V HA 0.409 4.529 4.120 -0.000 0.000 0.282 32 V C 1.183 177.240 176.094 -0.062 0.000 1.787 32 V CA 0.749 62.990 62.300 -0.099 0.000 1.715 32 V CB -2.025 29.736 31.823 -0.103 0.000 1.501 32 V HN 1.146 nan 8.190 nan 0.000 0.506 33 Y N -0.283 119.990 120.300 -0.045 0.000 2.265 33 Y HA 0.440 4.990 4.550 -0.000 0.000 0.290 33 Y C 1.045 176.940 175.900 -0.007 0.000 1.137 33 Y CA 1.490 59.576 58.100 -0.024 0.000 1.147 33 Y CB -0.402 38.048 38.460 -0.017 0.000 1.104 33 Y HN 0.651 nan 8.280 nan 0.000 0.514 34 D N -0.380 120.033 120.400 0.022 0.000 2.687 34 D HA 0.655 5.295 4.640 -0.000 0.000 0.264 34 D C -0.173 176.161 176.300 0.057 0.000 1.091 34 D CA -0.506 53.520 54.000 0.044 0.000 1.123 34 D CB 0.753 41.600 40.800 0.078 0.000 1.407 34 D HN 0.486 nan 8.370 nan 0.000 0.591 35 L N -0.728 120.542 121.223 0.079 0.000 2.479 35 L HA 0.398 4.738 4.340 -0.000 0.000 0.270 35 L C 1.414 178.367 176.870 0.138 0.000 1.236 35 L CA -0.450 54.432 54.840 0.070 0.000 0.823 35 L CB 0.386 42.495 42.059 0.084 0.000 1.098 35 L HN 0.991 nan 8.230 nan 0.000 0.500 36 C N 1.073 120.420 119.300 0.079 0.000 2.539 36 C HA 0.523 4.983 4.460 -0.000 0.000 0.392 36 C C 0.343 175.413 174.990 0.133 0.000 1.269 36 C CA -0.498 58.618 59.018 0.164 0.000 2.250 36 C CB -0.367 27.437 27.740 0.106 0.000 2.584 36 C HN 0.880 nan 8.230 nan 0.000 0.589 37 H N 1.215 120.335 119.070 0.083 0.000 2.616 37 H HA 0.636 5.191 4.556 -0.000 0.000 0.353 37 H C 0.819 176.072 175.328 -0.124 0.000 1.170 37 H CA -0.805 55.126 56.048 -0.195 0.000 1.212 37 H CB 0.085 29.432 29.762 -0.692 0.000 1.653 37 H HN 0.566 nan 8.280 nan 0.000 0.537 38 I N 0.288 120.898 120.570 0.066 0.000 2.147 38 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 38 I C 2.399 178.588 176.117 0.121 0.000 1.059 38 I CA 2.138 63.492 61.300 0.090 0.000 1.320 38 I CB -1.591 36.411 38.000 0.003 0.000 1.021 38 I HN 0.848 nan 8.210 nan 0.000 0.415 39 G N -0.058 108.880 108.800 0.231 0.000 2.513 39 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.219 39 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.219 39 G C 1.546 176.462 174.900 0.027 0.000 1.160 39 G CA 1.541 46.729 45.100 0.147 0.000 0.767 39 G HN 0.649 nan 8.290 nan 0.000 0.571 40 H N -0.176 118.796 119.070 -0.163 0.000 2.389 40 H HA 0.032 4.588 4.556 -0.000 0.000 0.299 40 H C 2.891 178.277 175.328 0.096 0.000 1.081 40 H CA 0.320 56.312 56.048 -0.094 0.000 1.345 40 H CB 0.024 29.754 29.762 -0.054 0.000 1.393 40 H HN 0.420 nan 8.280 nan 0.000 0.520 41 G N 0.882 109.833 108.800 0.251 0.000 2.408 41 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.217 41 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.217 41 G C 1.781 176.731 174.900 0.084 0.000 1.150 41 G CA 0.182 45.417 45.100 0.226 0.000 0.776 41 G HN 0.170 nan 8.290 nan 0.000 0.542 42 R N 0.469 120.988 120.500 0.031 0.000 2.082 42 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 42 R C 2.683 178.916 176.300 -0.112 0.000 1.136 42 R CA 2.116 58.185 56.100 -0.053 0.000 0.935 42 R CB -1.277 28.989 30.300 -0.057 0.000 0.842 42 R HN 0.317 nan 8.270 nan 0.000 0.430 43 T N 1.159 115.624 114.554 -0.149 0.000 2.635 43 T HA -0.170 4.179 4.350 -0.000 0.000 0.267 43 T C 1.687 176.253 174.700 -0.223 0.000 1.040 43 T CA 1.963 63.926 62.100 -0.229 0.000 1.156 43 T CB -0.382 68.240 68.868 -0.409 0.000 0.863 43 T HN 0.179 nan 8.240 nan 0.000 0.430 44 F N 0.466 120.419 119.950 0.005 0.000 2.407 44 F HA 0.086 4.613 4.527 -0.000 0.000 0.299 44 F C 2.303 178.021 175.800 -0.136 0.000 1.097 44 F CA -0.272 57.663 58.000 -0.108 0.000 1.422 44 F CB -0.875 37.846 39.000 -0.466 0.000 1.067 44 F HN -0.005 nan 8.300 nan 0.000 0.539 45 V N -0.428 119.479 119.914 -0.011 0.000 2.446 45 V HA -0.154 3.966 4.120 -0.000 0.000 0.244 45 V C 2.564 178.559 176.094 -0.165 0.000 1.039 45 V CA 1.389 63.654 62.300 -0.057 0.000 1.045 45 V CB -1.018 30.780 31.823 -0.041 0.000 0.681 45 V HN 0.297 nan 8.190 nan 0.000 0.459 46 A N -0.126 122.539 122.820 -0.259 0.000 1.892 46 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 46 A C 1.993 179.136 177.584 -0.734 0.000 1.188 46 A CA 2.176 53.902 52.037 -0.518 0.000 0.631 46 A CB -0.812 17.833 19.000 -0.590 0.000 0.822 46 A HN 0.518 nan 8.150 nan 0.000 0.447 47 F N -0.550 119.198 119.950 -0.338 0.000 2.558 47 F HA -0.013 4.514 4.527 -0.000 0.000 0.298 47 F C 1.977 177.545 175.800 -0.386 0.000 1.119 47 F CA 1.013 58.761 58.000 -0.420 0.000 1.451 47 F CB -0.137 38.680 39.000 -0.306 0.000 1.091 47 F HN 0.315 nan 8.300 nan 0.000 0.563 48 D N 0.121 120.463 120.400 -0.097 0.000 2.178 48 D HA -0.132 4.508 4.640 -0.000 0.000 0.202 48 D C 2.158 178.380 176.300 -0.131 0.000 0.974 48 D CA 0.978 54.942 54.000 -0.059 0.000 0.841 48 D CB 0.037 40.834 40.800 -0.005 0.000 0.953 48 D HN 0.057 nan 8.370 nan 0.000 0.478 49 V N -0.259 119.527 119.914 -0.213 0.000 2.358 49 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 49 V C 2.583 178.537 176.094 -0.234 0.000 1.047 49 V CA 1.172 63.351 62.300 -0.201 0.000 1.035 49 V CB -0.281 31.379 31.823 -0.273 0.000 0.658 49 V HN 0.147 nan 8.190 nan 0.000 0.452 50 V N 0.348 119.949 119.914 -0.520 0.000 2.343 50 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 50 V C 2.686 178.622 176.094 -0.262 0.000 1.051 50 V CA 2.088 64.003 62.300 -0.642 0.000 1.036 50 V CB -1.134 30.116 31.823 -0.955 0.000 0.654 50 V HN 0.561 nan 8.190 nan 0.000 0.451 51 A N 0.128 122.771 122.820 -0.295 0.000 1.858 51 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 51 A C 2.358 179.921 177.584 -0.035 0.000 1.190 51 A CA 1.965 53.872 52.037 -0.218 0.000 0.617 51 A CB -0.531 18.295 19.000 -0.290 0.000 0.827 51 A HN 0.503 nan 8.150 nan 0.000 0.443 52 R N -2.218 118.287 120.500 0.009 0.000 2.091 52 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 52 R C 2.170 178.592 176.300 0.204 0.000 1.136 52 R CA 1.762 57.918 56.100 0.093 0.000 0.959 52 R CB -0.545 29.800 30.300 0.075 0.000 0.856 52 R HN 0.661 nan 8.270 nan 0.000 0.437 53 Y N 1.300 121.664 120.300 0.107 0.000 2.242 53 Y HA -0.097 4.453 4.550 -0.000 0.000 0.291 53 Y C 1.812 177.875 175.900 0.272 0.000 1.137 53 Y CA 1.179 59.423 58.100 0.240 0.000 1.181 53 Y CB -0.110 38.505 38.460 0.258 0.000 0.989 53 Y HN -0.036 nan 8.280 nan 0.000 0.527 54 L N -0.626 120.654 121.223 0.094 0.000 2.093 54 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 54 L C 2.511 179.465 176.870 0.141 0.000 1.085 54 L CA 1.360 56.230 54.840 0.049 0.000 0.755 54 L CB -0.456 41.559 42.059 -0.074 0.000 0.904 54 L HN 0.109 nan 8.230 nan 0.000 0.435 55 R N -0.837 119.733 120.500 0.117 0.000 2.092 55 R HA -0.157 4.183 4.340 -0.000 0.000 0.231 55 R C 2.255 178.624 176.300 0.114 0.000 1.119 55 R CA 1.244 57.414 56.100 0.117 0.000 0.970 55 R CB -0.370 29.995 30.300 0.108 0.000 0.864 55 R HN 0.177 nan 8.270 nan 0.000 0.440 56 F N 1.536 121.471 119.950 -0.024 0.000 2.171 56 F HA -0.104 4.423 4.527 -0.000 0.000 0.300 56 F C 1.632 177.371 175.800 -0.101 0.000 1.090 56 F CA 1.288 59.268 58.000 -0.034 0.000 1.293 56 F CB -0.103 38.919 39.000 0.036 0.000 1.013 56 F HN -0.094 nan 8.300 nan 0.000 0.486 57 L N -0.519 120.555 121.223 -0.249 0.000 2.478 57 L HA 0.132 4.472 4.340 -0.000 0.000 0.223 57 L C 1.862 178.535 176.870 -0.328 0.000 1.140 57 L CA 0.872 55.498 54.840 -0.357 0.000 0.842 57 L CB -0.848 41.054 42.059 -0.261 0.000 0.953 57 L HN 0.455 nan 8.230 nan 0.000 0.452 58 G N -1.844 106.828 108.800 -0.215 0.000 2.184 58 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.206 58 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.206 58 G C 0.009 174.806 174.900 -0.171 0.000 0.995 58 G CA -0.635 44.342 45.100 -0.205 0.000 0.651 58 G HN 0.198 nan 8.290 nan 0.000 0.511 59 Y N 0.686 120.964 120.300 -0.038 0.000 2.397 59 Y HA 0.439 4.988 4.550 -0.000 0.000 0.335 59 Y C 1.044 176.950 175.900 0.009 0.000 1.213 59 Y CA 0.422 58.523 58.100 0.003 0.000 1.391 59 Y CB 0.769 39.242 38.460 0.023 0.000 1.293 59 Y HN 0.093 nan 8.280 nan 0.000 0.557 60 K N 3.910 124.431 120.400 0.203 0.000 2.263 60 K HA 0.382 4.702 4.320 -0.000 0.000 0.282 60 K C -1.575 175.107 176.600 0.137 0.000 1.089 60 K CA -0.611 55.750 56.287 0.123 0.000 0.907 60 K CB 0.186 32.736 32.500 0.084 0.000 1.148 60 K HN 0.556 nan 8.250 nan 0.000 0.470 61 L N 3.940 125.228 121.223 0.108 0.000 2.307 61 L HA 0.425 4.765 4.340 -0.000 0.000 0.284 61 L C -1.021 175.896 176.870 0.078 0.000 1.023 61 L CA -0.072 54.816 54.840 0.081 0.000 0.810 61 L CB 1.247 43.337 42.059 0.052 0.000 1.231 61 L HN 0.557 nan 8.230 nan 0.000 0.423 62 K N 4.544 124.988 120.400 0.074 0.000 2.404 62 K HA 0.240 4.559 4.320 -0.000 0.000 0.257 62 K C -1.800 174.866 176.600 0.110 0.000 1.026 62 K CA -0.666 55.664 56.287 0.071 0.000 0.951 62 K CB 0.503 33.027 32.500 0.041 0.000 1.203 62 K HN 0.634 nan 8.250 nan 0.000 0.446 63 Y N 4.818 125.092 120.300 -0.044 0.000 2.454 63 Y HA 0.304 4.854 4.550 -0.000 0.000 0.345 63 Y C -1.240 174.606 175.900 -0.089 0.000 0.970 63 Y CA -1.040 57.016 58.100 -0.073 0.000 1.204 63 Y CB 0.734 39.156 38.460 -0.064 0.000 1.122 63 Y HN 0.196 nan 8.280 nan 0.000 0.514 64 V N 8.460 128.372 119.914 -0.003 0.000 2.347 64 V HA 0.468 4.588 4.120 -0.000 0.000 0.280 64 V C -0.262 175.581 176.094 -0.419 0.000 1.021 64 V CA -0.767 61.421 62.300 -0.186 0.000 0.847 64 V CB 1.126 32.943 31.823 -0.009 0.000 0.990 64 V HN 0.683 nan 8.190 nan 0.000 0.444 65 R N 5.411 125.560 120.500 -0.586 0.000 2.409 65 R HA 0.407 4.747 4.340 -0.000 0.000 0.313 65 R C 0.174 176.248 176.300 -0.377 0.000 0.953 65 R CA -0.511 55.229 56.100 -0.600 0.000 0.849 65 R CB 0.999 30.912 30.300 -0.645 0.000 1.171 65 R HN 0.881 nan 8.270 nan 0.000 0.458 66 N N 4.784 123.289 118.700 -0.325 0.000 2.327 66 N HA 0.171 4.911 4.740 -0.000 0.000 0.257 66 N C -0.564 174.891 175.510 -0.092 0.000 1.281 66 N CA -0.109 52.881 53.050 -0.099 0.000 0.942 66 N CB 0.966 39.511 38.487 0.096 0.000 1.199 66 N HN 0.506 nan 8.380 nan 0.000 0.532 67 I N -0.327 120.210 120.570 -0.055 0.000 2.534 67 I HA 0.087 4.257 4.170 -0.000 0.000 0.288 67 I C -0.594 175.510 176.117 -0.022 0.000 1.077 67 I CA -0.603 60.655 61.300 -0.070 0.000 1.051 67 I CB 2.290 40.221 38.000 -0.115 0.000 1.234 67 I HN 0.419 nan 8.210 nan 0.000 0.425 68 T N 4.013 118.566 114.554 -0.003 0.000 3.005 68 T HA 0.115 4.465 4.350 -0.000 0.000 0.323 68 T C 0.544 175.232 174.700 -0.020 0.000 1.131 68 T CA -0.434 61.678 62.100 0.018 0.000 0.977 68 T CB -0.036 68.859 68.868 0.046 0.000 1.055 68 T HN 0.608 nan 8.240 nan 0.000 0.562 69 D N 1.261 121.654 120.400 -0.011 0.000 2.339 69 D HA 0.171 4.811 4.640 -0.000 0.000 0.217 69 D C 0.508 176.828 176.300 0.033 0.000 1.050 69 D CA -0.015 53.986 54.000 0.001 0.000 0.856 69 D CB -0.276 40.530 40.800 0.010 0.000 0.922 69 D HN 0.514 nan 8.370 nan 0.000 0.518 70 I N 0.608 121.192 120.570 0.023 0.000 2.571 70 I HA 0.677 4.847 4.170 -0.000 0.000 0.289 70 I C -1.219 174.892 176.117 -0.010 0.000 1.115 70 I CA -0.809 60.517 61.300 0.043 0.000 1.045 70 I CB 1.929 39.975 38.000 0.076 0.000 1.238 70 I HN 0.192 nan 8.210 nan 0.000 0.424 71 D N 2.467 122.853 120.400 -0.024 0.000 2.798 71 D HA 0.058 4.698 4.640 -0.000 0.000 0.265 71 D C -0.446 175.818 176.300 -0.061 0.000 1.223 71 D CA 0.024 53.978 54.000 -0.076 0.000 0.743 71 D CB 0.789 41.492 40.800 -0.162 0.000 1.276 71 D HN 0.457 nan 8.370 nan 0.000 0.421 72 D N 0.687 121.042 120.400 -0.075 0.000 2.160 72 D HA -0.299 4.341 4.640 -0.000 0.000 0.189 72 D C 2.101 178.371 176.300 -0.051 0.000 1.003 72 D CA 3.324 57.291 54.000 -0.055 0.000 0.846 72 D CB -0.437 40.326 40.800 -0.062 0.000 0.949 72 D HN 0.703 nan 8.370 nan 0.000 0.446 73 K N 1.310 121.669 120.400 -0.069 0.000 2.000 73 K HA -0.233 4.087 4.320 -0.000 0.000 0.218 73 K C 2.643 179.221 176.600 -0.037 0.000 1.053 73 K CA 2.670 58.925 56.287 -0.054 0.000 0.946 73 K CB -1.845 30.616 32.500 -0.064 0.000 0.723 73 K HN 0.290 nan 8.250 nan 0.000 0.446 74 I N 1.216 121.763 120.570 -0.038 0.000 2.068 74 I HA -0.049 4.121 4.170 -0.000 0.000 0.238 74 I C 3.246 179.358 176.117 -0.009 0.000 1.046 74 I CA 3.913 65.201 61.300 -0.020 0.000 1.306 74 I CB -1.889 36.102 38.000 -0.014 0.000 1.023 74 I HN 0.859 nan 8.210 nan 0.000 0.399 75 I N 0.983 121.551 120.570 -0.004 0.000 2.381 75 I HA 0.077 4.247 4.170 -0.000 0.000 0.255 75 I C 2.191 178.303 176.117 -0.008 0.000 1.140 75 I CA 2.860 64.160 61.300 0.001 0.000 1.404 75 I CB -2.334 35.668 38.000 0.002 0.000 1.075 75 I HN 0.962 nan 8.210 nan 0.000 0.433 76 K N 0.519 120.910 120.400 -0.014 0.000 2.559 76 K HA 0.808 5.128 4.320 -0.000 0.000 0.236 76 K C 0.225 176.816 176.600 -0.015 0.000 1.185 76 K CA 0.578 56.856 56.287 -0.015 0.000 1.157 76 K CB -0.864 31.625 32.500 -0.019 0.000 1.782 76 K HN 1.959 nan 8.250 nan 0.000 0.419 84 S N -3.424 112.275 115.700 -0.001 0.000 3.833 84 S HA 0.240 4.709 4.470 -0.000 0.000 0.638 84 S C 0.881 175.487 174.600 0.010 0.000 1.967 84 S CA 2.033 60.236 58.200 0.004 0.000 2.145 84 S CB -1.683 61.522 63.200 0.009 0.000 0.329 84 S HN 2.221 nan 8.310 nan 0.000 1.786 85 F N -1.063 118.900 119.950 0.022 0.000 2.411 85 F HA 0.716 5.243 4.527 -0.000 0.000 0.286 85 F C 2.581 178.411 175.800 0.050 0.000 0.858 85 F CA 1.136 59.157 58.000 0.036 0.000 1.080 85 F CB -1.178 37.855 39.000 0.055 0.000 0.961 85 F HN 1.331 nan 8.300 nan 0.000 0.742 86 V N 1.271 121.222 119.914 0.061 0.000 2.278 86 V HA -0.096 4.024 4.120 -0.000 0.000 0.251 86 V C 2.575 178.701 176.094 0.053 0.000 1.062 86 V CA 4.200 66.545 62.300 0.075 0.000 1.038 86 V CB -1.646 30.220 31.823 0.073 0.000 0.646 86 V HN 1.206 nan 8.190 nan 0.000 0.447 87 A N -1.191 121.650 122.820 0.036 0.000 2.014 87 A HA 0.209 4.529 4.320 -0.000 0.000 0.218 87 A C 2.394 179.989 177.584 0.018 0.000 1.163 87 A CA 3.455 55.508 52.037 0.026 0.000 0.652 87 A CB -0.369 18.642 19.000 0.018 0.000 0.808 87 A HN 1.286 nan 8.150 nan 0.000 0.449 88 M N -0.369 119.241 119.600 0.016 0.000 2.299 88 M HA 0.141 4.621 4.480 -0.000 0.000 0.264 88 M C 2.435 178.736 176.300 0.000 0.000 1.095 88 M CA 1.691 56.995 55.300 0.006 0.000 1.165 88 M CB -1.966 30.636 32.600 0.004 0.000 1.349 88 M HN 0.878 nan 8.290 nan 0.000 0.446 89 V N -0.498 119.420 119.914 0.007 0.000 2.392 89 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 89 V C 1.850 177.939 176.094 -0.008 0.000 1.059 89 V CA 2.797 65.094 62.300 -0.005 0.000 1.051 89 V CB -1.481 30.350 31.823 0.013 0.000 0.658 89 V HN 0.597 nan 8.190 nan 0.000 0.455 90 D N 1.065 121.474 120.400 0.014 0.000 2.149 90 D HA -0.095 4.545 4.640 -0.000 0.000 0.198 90 D C 2.569 178.874 176.300 0.007 0.000 0.990 90 D CA 2.424 56.436 54.000 0.019 0.000 0.839 90 D CB -0.285 40.536 40.800 0.035 0.000 0.948 90 D HN 0.661 nan 8.370 nan 0.000 0.460 91 R N 0.273 120.773 120.500 0.000 0.000 2.057 91 R HA 0.017 4.357 4.340 -0.000 0.000 0.229 91 R C 2.048 178.332 176.300 -0.026 0.000 1.136 91 R CA 1.627 57.723 56.100 -0.005 0.000 0.952 91 R CB -1.262 29.035 30.300 -0.004 0.000 0.848 91 R HN 0.074 nan 8.270 nan 0.000 0.430 92 M N 1.061 120.637 119.600 -0.041 0.000 2.082 92 M HA -0.011 4.469 4.480 -0.000 0.000 0.258 92 M C 2.304 178.527 176.300 -0.127 0.000 1.071 92 M CA 1.546 56.800 55.300 -0.076 0.000 1.103 92 M CB -0.649 31.906 32.600 -0.075 0.000 1.307 92 M HN 0.396 nan 8.290 nan 0.000 0.409 93 I N -0.435 120.057 120.570 -0.130 0.000 2.181 93 I HA -0.391 3.779 4.170 -0.000 0.000 0.247 93 I C 2.177 178.180 176.117 -0.190 0.000 1.081 93 I CA 1.612 62.786 61.300 -0.209 0.000 1.340 93 I CB -0.736 37.194 38.000 -0.117 0.000 1.036 93 I HN 0.385 nan 8.210 nan 0.000 0.417 94 A N -0.265 122.540 122.820 -0.025 0.000 2.016 94 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 94 A C 2.169 179.753 177.584 -0.001 0.000 1.162 94 A CA 1.369 53.446 52.037 0.067 0.000 0.662 94 A CB -0.311 18.723 19.000 0.057 0.000 0.812 94 A HN 0.388 nan 8.150 nan 0.000 0.450 95 E N 0.144 120.306 120.200 -0.064 0.000 2.107 95 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 95 E C 1.915 178.427 176.600 -0.146 0.000 0.982 95 E CA 1.537 57.893 56.400 -0.074 0.000 0.809 95 E CB -0.408 29.250 29.700 -0.070 0.000 0.756 95 E HN 0.597 nan 8.360 nan 0.000 0.459 96 M N -0.631 118.804 119.600 -0.276 0.000 2.156 96 M HA -0.134 4.346 4.480 -0.000 0.000 0.264 96 M C 1.514 177.508 176.300 -0.511 0.000 1.067 96 M CA 1.483 56.463 55.300 -0.534 0.000 1.131 96 M CB -0.337 31.826 32.600 -0.729 0.000 1.368 96 M HN 0.153 nan 8.290 nan 0.000 0.416 97 H N 1.235 120.160 119.070 -0.242 0.000 2.489 97 H HA -0.089 4.467 4.556 -0.000 0.000 0.295 97 H C 2.367 177.676 175.328 -0.031 0.000 1.082 97 H CA 2.119 58.111 56.048 -0.095 0.000 1.295 97 H CB -0.492 29.238 29.762 -0.052 0.000 1.380 97 H HN 0.574 nan 8.280 nan 0.000 0.548 98 K N 1.206 121.637 120.400 0.052 0.000 2.001 98 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 98 K C 1.889 178.530 176.600 0.067 0.000 1.048 98 K CA 1.578 57.896 56.287 0.053 0.000 0.932 98 K CB -0.477 32.037 32.500 0.023 0.000 0.715 98 K HN 0.289 nan 8.250 nan 0.000 0.437 99 D N -0.354 120.057 120.400 0.018 0.000 2.097 99 D HA -0.068 4.572 4.640 -0.000 0.000 0.195 99 D C 1.885 178.335 176.300 0.250 0.000 0.989 99 D CA 1.030 55.084 54.000 0.090 0.000 0.827 99 D CB -0.245 40.571 40.800 0.027 0.000 0.966 99 D HN 0.308 nan 8.370 nan 0.000 0.456 100 F N 1.847 121.826 119.950 0.047 0.000 2.126 100 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 100 F C 2.150 177.994 175.800 0.073 0.000 1.096 100 F CA 0.832 58.863 58.000 0.052 0.000 1.255 100 F CB -0.946 38.052 39.000 -0.004 0.000 0.997 100 F HN -0.090 nan 8.300 nan 0.000 0.479 101 D N -0.263 120.302 120.400 0.276 0.000 2.219 101 D HA -0.066 4.574 4.640 -0.000 0.000 0.205 101 D C 2.267 178.654 176.300 0.145 0.000 0.970 101 D CA 1.153 55.257 54.000 0.174 0.000 0.851 101 D CB -0.386 40.492 40.800 0.130 0.000 0.943 101 D HN 0.184 nan 8.370 nan 0.000 0.488 102 A N 0.001 122.914 122.820 0.155 0.000 2.066 102 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 102 A C 1.893 179.569 177.584 0.153 0.000 1.157 102 A CA 0.518 52.638 52.037 0.139 0.000 0.670 102 A CB -0.377 18.703 19.000 0.134 0.000 0.804 102 A HN 0.230 nan 8.150 nan 0.000 0.453 103 L N -0.842 120.485 121.223 0.174 0.000 2.629 103 L HA 0.098 4.438 4.340 -0.000 0.000 0.230 103 L C 0.684 177.632 176.870 0.130 0.000 1.151 103 L CA 0.036 54.975 54.840 0.165 0.000 0.924 103 L CB -0.430 41.739 42.059 0.182 0.000 1.137 103 L HN 0.454 nan 8.230 nan 0.000 0.457 104 N N 0.696 119.468 118.700 0.120 0.000 2.741 104 N HA -0.218 4.522 4.740 -0.000 0.000 0.250 104 N C -0.216 175.340 175.510 0.077 0.000 1.115 104 N CA 0.534 53.640 53.050 0.093 0.000 0.724 104 N CB -1.193 37.345 38.487 0.086 0.000 1.090 104 N HN 0.307 nan 8.380 nan 0.000 0.558 105 I N 1.424 122.043 120.570 0.081 0.000 2.379 105 I HA 0.111 4.281 4.170 -0.000 0.000 0.290 105 I C 1.108 177.264 176.117 0.065 0.000 1.063 105 I CA -0.556 60.773 61.300 0.047 0.000 1.351 105 I CB 0.406 38.388 38.000 -0.029 0.000 1.410 105 I HN 0.033 nan 8.210 nan 0.000 0.505 106 L N 6.365 127.631 121.223 0.071 0.000 2.482 106 L HA 0.199 4.539 4.340 -0.000 0.000 0.273 106 L C 0.923 177.836 176.870 0.072 0.000 1.228 106 L CA -0.446 54.441 54.840 0.077 0.000 0.827 106 L CB -0.048 42.065 42.059 0.088 0.000 1.099 106 L HN 0.529 nan 8.230 nan 0.000 0.494 107 R N 1.359 121.885 120.500 0.044 0.000 2.490 107 R HA 0.297 4.637 4.340 -0.000 0.000 0.280 107 R C -2.121 174.156 176.300 -0.039 0.000 1.077 107 R CA -1.475 54.626 56.100 0.002 0.000 1.065 107 R CB 0.457 30.743 30.300 -0.024 0.000 1.003 107 R HN 0.345 nan 8.270 nan 0.000 0.470 108 P HA 0.081 nan 4.420 nan 0.000 0.275 108 P C 0.119 177.330 177.300 -0.149 0.000 1.266 108 P CA -0.352 62.534 63.100 -0.356 0.000 0.793 108 P CB 0.634 31.952 31.700 -0.638 0.000 1.074 109 D N -0.636 119.703 120.400 -0.102 0.000 2.317 109 D HA 0.041 4.681 4.640 -0.000 0.000 0.211 109 D C 0.368 176.635 176.300 -0.056 0.000 0.966 109 D CA 1.467 55.445 54.000 -0.037 0.000 0.876 109 D CB 0.222 41.027 40.800 0.008 0.000 0.927 109 D HN 0.230 nan 8.370 nan 0.000 0.519 110 M N 0.084 119.623 119.600 -0.101 0.000 2.365 110 M HA 0.205 4.685 4.480 -0.000 0.000 0.288 110 M C -1.198 175.030 176.300 -0.121 0.000 1.152 110 M CA -0.184 55.071 55.300 -0.076 0.000 0.948 110 M CB 2.967 35.542 32.600 -0.040 0.000 1.729 110 M HN -0.291 nan 8.290 nan 0.000 0.487 111 E N 3.961 124.112 120.200 -0.081 0.000 2.916 111 E HA 0.302 4.652 4.350 -0.000 0.000 0.217 111 E C -2.258 174.306 176.600 -0.060 0.000 1.100 111 E CA -1.512 54.830 56.400 -0.096 0.000 0.891 111 E CB 1.273 30.935 29.700 -0.064 0.000 1.311 111 E HN 0.286 nan 8.360 nan 0.000 0.421 112 P HA 0.075 nan 4.420 nan 0.000 0.271 112 P C -0.260 176.993 177.300 -0.077 0.000 1.220 112 P CA 0.076 63.162 63.100 -0.024 0.000 0.768 112 P CB 0.657 32.262 31.700 -0.159 0.000 0.848 113 R N 2.296 122.756 120.500 -0.067 0.000 2.474 113 R HA 0.592 4.932 4.340 -0.000 0.000 0.295 113 R C 1.546 177.861 176.300 0.024 0.000 0.980 113 R CA -0.009 56.030 56.100 -0.103 0.000 0.934 113 R CB -0.118 30.013 30.300 -0.281 0.000 1.101 113 R HN 0.559 nan 8.270 nan 0.000 0.469 114 A N 0.948 123.780 122.820 0.021 0.000 1.903 114 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 114 A C 2.204 179.820 177.584 0.053 0.000 1.191 114 A CA 2.518 54.583 52.037 0.046 0.000 0.638 114 A CB -0.938 18.078 19.000 0.027 0.000 0.823 114 A HN 0.816 nan 8.150 nan 0.000 0.451 115 T N -1.042 113.540 114.554 0.047 0.000 2.977 115 T HA -0.106 4.244 4.350 -0.000 0.000 0.271 115 T C 1.179 175.999 174.700 0.200 0.000 1.105 115 T CA 1.668 63.780 62.100 0.019 0.000 1.116 115 T CB -0.391 68.603 68.868 0.210 0.000 0.878 115 T HN 0.659 nan 8.240 nan 0.000 0.509 116 H N -0.438 118.675 119.070 0.072 0.000 2.539 116 H HA 0.218 4.773 4.556 -0.000 0.000 0.269 116 H C 0.523 175.709 175.328 -0.236 0.000 0.980 116 H CA 0.224 56.263 56.048 -0.016 0.000 1.152 116 H CB 0.087 29.855 29.762 0.010 0.000 1.407 116 H HN 0.420 nan 8.280 nan 0.000 0.564 117 H N -0.851 118.256 119.070 0.062 0.000 2.575 117 H HA 0.168 4.724 4.556 -0.000 0.000 0.256 117 H C 1.367 176.710 175.328 0.026 0.000 1.162 117 H CA -0.255 55.820 56.048 0.046 0.000 0.969 117 H CB 0.421 30.220 29.762 0.061 0.000 1.796 117 H HN 0.111 nan 8.280 nan 0.000 0.607 118 I N 0.517 121.097 120.570 0.017 0.000 2.264 118 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 118 I C 2.416 178.605 176.117 0.120 0.000 1.111 118 I CA 1.471 62.797 61.300 0.042 0.000 1.382 118 I CB -1.072 36.842 38.000 -0.143 0.000 1.060 118 I HN 0.389 nan 8.210 nan 0.000 0.418 119 A N 0.802 123.661 122.820 0.065 0.000 1.873 119 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 119 A C 2.521 180.158 177.584 0.087 0.000 1.186 119 A CA 2.283 54.353 52.037 0.054 0.000 0.616 119 A CB -1.049 17.963 19.000 0.020 0.000 0.823 119 A HN 0.457 nan 8.150 nan 0.000 0.442 120 E N 0.087 120.354 120.200 0.111 0.000 2.110 120 E HA -0.141 4.208 4.350 -0.000 0.000 0.193 120 E C 1.834 178.539 176.600 0.176 0.000 0.988 120 E CA 1.442 57.930 56.400 0.147 0.000 0.804 120 E CB -0.840 28.980 29.700 0.201 0.000 0.745 120 E HN 0.694 nan 8.360 nan 0.000 0.458 121 I N 0.387 121.079 120.570 0.204 0.000 2.142 121 I HA -0.218 3.952 4.170 -0.000 0.000 0.240 121 I C 3.166 179.440 176.117 0.262 0.000 1.078 121 I CA 1.696 63.143 61.300 0.245 0.000 1.343 121 I CB -0.425 37.755 38.000 0.301 0.000 1.046 121 I HN 0.439 nan 8.210 nan 0.000 0.405 122 I N 0.813 121.521 120.570 0.231 0.000 2.226 122 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 122 I C 2.855 179.109 176.117 0.228 0.000 1.100 122 I CA 2.529 63.963 61.300 0.225 0.000 1.374 122 I CB -1.883 36.116 38.000 -0.002 0.000 1.057 122 I HN 0.400 nan 8.210 nan 0.000 0.413 123 E N 0.249 120.537 120.200 0.146 0.000 2.049 123 E HA -0.274 4.076 4.350 -0.000 0.000 0.198 123 E C 2.308 179.007 176.600 0.165 0.000 1.007 123 E CA 1.768 58.245 56.400 0.130 0.000 0.809 123 E CB -1.037 28.727 29.700 0.106 0.000 0.749 123 E HN 0.845 nan 8.360 nan 0.000 0.450 124 L N 0.263 121.593 121.223 0.179 0.000 2.017 124 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 124 L C 2.819 179.773 176.870 0.139 0.000 1.073 124 L CA 2.404 57.343 54.840 0.164 0.000 0.745 124 L CB -0.332 41.829 42.059 0.170 0.000 0.894 124 L HN 0.424 nan 8.230 nan 0.000 0.432 125 T N -0.400 114.256 114.554 0.170 0.000 2.746 125 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 125 T C 2.043 176.823 174.700 0.133 0.000 1.039 125 T CA 1.647 63.803 62.100 0.094 0.000 1.142 125 T CB -0.483 68.382 68.868 -0.004 0.000 0.866 125 T HN 0.642 nan 8.240 nan 0.000 0.444 126 E N 1.112 121.502 120.200 0.317 0.000 2.085 126 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 126 E C 2.297 178.996 176.600 0.165 0.000 0.994 126 E CA 1.952 58.549 56.400 0.329 0.000 0.801 126 E CB -1.578 28.272 29.700 0.249 0.000 0.743 126 E HN 0.771 nan 8.360 nan 0.000 0.453 127 Q N -0.002 119.876 119.800 0.130 0.000 2.167 127 Q HA 0.187 4.527 4.340 -0.000 0.000 0.202 127 Q C 2.416 178.458 176.000 0.071 0.000 0.970 127 Q CA 1.412 57.271 55.803 0.094 0.000 0.855 127 Q CB -0.618 28.179 28.738 0.099 0.000 0.911 127 Q HN 0.680 nan 8.270 nan 0.000 0.438 128 L N -0.638 120.620 121.223 0.058 0.000 2.179 128 L HA -0.004 4.335 4.340 -0.000 0.000 0.208 128 L C 2.570 179.430 176.870 -0.016 0.000 1.096 128 L CA 0.774 55.639 54.840 0.041 0.000 0.779 128 L CB -0.170 41.898 42.059 0.016 0.000 0.922 128 L HN 0.392 nan 8.230 nan 0.000 0.443 129 I N -0.102 120.460 120.570 -0.013 0.000 2.202 129 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 129 I C 2.772 178.884 176.117 -0.008 0.000 1.091 129 I CA 1.094 62.379 61.300 -0.025 0.000 1.368 129 I CB -0.396 37.635 38.000 0.051 0.000 1.058 129 I HN 0.173 nan 8.210 nan 0.000 0.410 130 A N 0.904 123.742 122.820 0.030 0.000 1.978 130 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 130 A C 2.320 179.895 177.584 -0.015 0.000 1.170 130 A CA 2.285 54.334 52.037 0.021 0.000 0.636 130 A CB -0.736 18.290 19.000 0.043 0.000 0.810 130 A HN 0.418 nan 8.150 nan 0.000 0.448 131 K N -0.887 119.498 120.400 -0.024 0.000 2.410 131 K HA 0.449 4.768 4.320 -0.000 0.000 0.200 131 K C 1.109 177.516 176.600 -0.322 0.000 1.023 131 K CA 0.882 57.124 56.287 -0.074 0.000 1.149 131 K CB -1.266 31.278 32.500 0.073 0.000 0.859 131 K HN 1.921 nan 8.250 nan 0.000 0.514 132 G N 1.398 110.036 108.800 -0.271 0.000 2.351 132 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.297 132 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.297 132 G C 0.382 174.918 174.900 -0.607 0.000 1.054 132 G CA 0.444 45.331 45.100 -0.355 0.000 1.123 132 G HN 0.675 nan 8.290 nan 0.000 0.512 133 H N -1.372 117.540 119.070 -0.264 0.000 3.400 133 H HA 0.501 5.057 4.556 -0.000 0.000 0.251 133 H C 1.325 176.230 175.328 -0.705 0.000 1.040 133 H CA 0.864 56.601 56.048 -0.519 0.000 1.175 133 H CB 1.082 30.521 29.762 -0.539 0.000 1.487 133 H HN 0.890 nan 8.280 nan 0.000 0.505 134 A N 0.966 123.568 122.820 -0.362 0.000 2.374 134 A HA 0.623 4.942 4.320 -0.000 0.000 0.317 134 A C -1.392 176.047 177.584 -0.242 0.000 1.094 134 A CA -0.619 51.177 52.037 -0.402 0.000 0.765 134 A CB 1.418 20.212 19.000 -0.342 0.000 1.268 134 A HN 0.240 nan 8.150 nan 0.000 0.438 135 Y N -1.131 119.041 120.300 -0.213 0.000 2.588 135 Y HA 0.691 5.241 4.550 -0.000 0.000 0.343 135 Y C -1.203 174.609 175.900 -0.147 0.000 1.065 135 Y CA -1.758 56.250 58.100 -0.152 0.000 1.038 135 Y CB 0.879 39.264 38.460 -0.124 0.000 1.297 135 Y HN 0.361 nan 8.280 nan 0.000 0.467 136 V N 3.332 123.336 119.914 0.149 0.000 2.348 136 V HA 0.699 4.819 4.120 -0.000 0.000 0.270 136 V C 0.587 176.849 176.094 0.279 0.000 1.037 136 V CA -0.275 62.083 62.300 0.096 0.000 0.872 136 V CB 0.149 32.023 31.823 0.086 0.000 1.002 136 V HN 1.071 nan 8.190 nan 0.000 0.464 137 A N 3.645 126.654 122.820 0.315 0.000 2.313 137 A HA 0.290 4.609 4.320 -0.000 0.000 0.261 137 A C 1.242 178.913 177.584 0.145 0.000 1.090 137 A CA -0.342 51.872 52.037 0.294 0.000 0.807 137 A CB 0.131 19.343 19.000 0.355 0.000 1.055 137 A HN 0.817 nan 8.150 nan 0.000 0.492 138 D N 0.679 121.135 120.400 0.093 0.000 2.172 138 D HA -0.204 4.436 4.640 -0.000 0.000 0.196 138 D C 1.489 177.835 176.300 0.077 0.000 0.999 138 D CA 1.697 55.737 54.000 0.068 0.000 0.856 138 D CB -0.175 40.651 40.800 0.042 0.000 0.934 138 D HN 0.667 nan 8.370 nan 0.000 0.453 139 N N 0.467 119.218 118.700 0.086 0.000 2.205 139 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 139 N C 1.488 177.055 175.510 0.095 0.000 1.015 139 N CA 2.098 55.198 53.050 0.083 0.000 0.862 139 N CB 0.087 38.625 38.487 0.084 0.000 0.986 139 N HN 0.342 nan 8.380 nan 0.000 0.429 140 G N -0.429 108.436 108.800 0.108 0.000 2.213 140 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.226 140 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.226 140 G C -0.433 174.550 174.900 0.138 0.000 0.992 140 G CA 0.231 45.407 45.100 0.126 0.000 0.632 140 G HN 0.453 nan 8.290 nan 0.000 0.511 141 D N 0.405 120.872 120.400 0.112 0.000 2.339 141 D HA 0.471 5.111 4.640 -0.000 0.000 0.245 141 D C 0.696 176.990 176.300 -0.011 0.000 1.115 141 D CA -0.045 54.014 54.000 0.098 0.000 0.917 141 D CB 1.783 42.628 40.800 0.075 0.000 1.192 141 D HN 0.186 nan 8.370 nan 0.000 0.428 142 V N 2.623 122.479 119.914 -0.097 0.000 2.432 142 V HA 0.273 4.393 4.120 -0.000 0.000 0.275 142 V C 0.397 176.284 176.094 -0.344 0.000 1.043 142 V CA -0.497 61.599 62.300 -0.340 0.000 0.925 142 V CB 0.890 32.316 31.823 -0.662 0.000 0.985 142 V HN 0.349 nan 8.190 nan 0.000 0.466 143 M N 4.522 123.757 119.600 -0.608 0.000 2.508 143 M HA 0.476 4.956 4.480 -0.000 0.000 0.327 143 M C -0.722 175.111 176.300 -0.777 0.000 1.160 143 M CA -0.505 54.380 55.300 -0.692 0.000 0.980 143 M CB 2.091 34.160 32.600 -0.886 0.000 1.693 143 M HN 0.612 nan 8.290 nan 0.000 0.452 144 F N 2.476 121.955 119.950 -0.786 0.000 2.445 144 F HA 0.135 4.661 4.527 -0.000 0.000 0.359 144 F C 0.649 176.102 175.800 -0.579 0.000 1.101 144 F CA -0.176 57.363 58.000 -0.768 0.000 1.177 144 F CB 0.363 38.540 39.000 -1.372 0.000 1.110 144 F HN 0.507 nan 8.300 nan 0.000 0.522 145 D N 6.749 126.745 120.400 -0.674 0.000 2.508 145 D HA 0.021 4.661 4.640 -0.000 0.000 0.224 145 D C 1.380 177.577 176.300 -0.171 0.000 1.171 145 D CA 0.170 54.039 54.000 -0.219 0.000 1.006 145 D CB 0.534 41.287 40.800 -0.080 0.000 1.073 145 D HN 0.503 nan 8.370 nan 0.000 0.513 146 V N 5.125 125.083 119.914 0.073 0.000 2.252 146 V HA -0.274 3.846 4.120 -0.000 0.000 0.255 146 V C -0.556 175.558 176.094 0.033 0.000 1.071 146 V CA 1.942 64.292 62.300 0.083 0.000 1.050 146 V CB -1.334 30.377 31.823 -0.187 0.000 0.654 146 V HN 0.501 nan 8.190 nan 0.000 0.448 147 P HA -0.161 nan 4.420 nan 0.000 0.219 147 P C 1.563 178.895 177.300 0.054 0.000 1.144 147 P CA 1.829 64.947 63.100 0.030 0.000 0.806 147 P CB -0.281 31.427 31.700 0.014 0.000 0.771 148 T N -2.486 112.100 114.554 0.053 0.000 2.951 148 T HA -0.085 4.265 4.350 -0.000 0.000 0.268 148 T C 0.767 175.591 174.700 0.206 0.000 1.073 148 T CA 0.732 62.895 62.100 0.105 0.000 1.134 148 T CB -0.616 68.327 68.868 0.125 0.000 0.884 148 T HN 0.088 nan 8.240 nan 0.000 0.479 149 D N 2.027 122.565 120.400 0.229 0.000 2.374 149 D HA 0.168 4.808 4.640 -0.000 0.000 0.240 149 D C -1.735 174.689 176.300 0.206 0.000 1.229 149 D CA -2.349 51.806 54.000 0.258 0.000 0.895 149 D CB 1.399 42.454 40.800 0.425 0.000 1.046 149 D HN 0.047 nan 8.370 nan 0.000 0.498 150 P HA -0.076 nan 4.420 nan 0.000 0.220 150 P C 0.926 178.284 177.300 0.097 0.000 1.148 150 P CA 1.132 64.296 63.100 0.106 0.000 0.803 150 P CB 0.295 32.044 31.700 0.080 0.000 0.782 151 T N -6.314 108.302 114.554 0.104 0.000 3.134 151 T HA 0.088 4.438 4.350 -0.000 0.000 0.260 151 T C 0.284 175.023 174.700 0.065 0.000 1.027 151 T CA -0.574 61.563 62.100 0.061 0.000 0.913 151 T CB -1.003 67.882 68.868 0.028 0.000 1.046 151 T HN -0.115 nan 8.240 nan 0.000 0.553 152 Y N 2.229 122.553 120.300 0.040 0.000 2.717 152 Y HA 0.345 4.895 4.550 -0.000 0.000 0.330 152 Y C 1.502 177.407 175.900 0.008 0.000 1.217 152 Y CA 1.231 59.356 58.100 0.042 0.000 1.506 152 Y CB -0.101 38.423 38.460 0.106 0.000 1.268 152 Y HN 0.471 nan 8.280 nan 0.000 0.561 153 G N 3.231 111.600 108.800 -0.718 0.000 2.175 153 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.244 153 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.244 153 G C 0.870 175.592 174.900 -0.296 0.000 0.982 153 G CA 0.372 45.185 45.100 -0.479 0.000 0.641 153 G HN 0.922 nan 8.290 nan 0.000 0.527 154 V N 0.544 120.312 119.914 -0.243 0.000 2.231 154 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 154 V C 2.667 178.641 176.094 -0.201 0.000 1.054 154 V CA 3.197 65.393 62.300 -0.173 0.000 1.015 154 V CB -0.263 31.485 31.823 -0.125 0.000 0.638 154 V HN 0.730 nan 8.190 nan 0.000 0.444 155 L N 0.880 121.940 121.223 -0.272 0.000 2.046 155 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 155 L C 2.550 179.273 176.870 -0.246 0.000 1.077 155 L CA 2.851 57.505 54.840 -0.309 0.000 0.747 155 L CB -0.627 41.124 42.059 -0.513 0.000 0.896 155 L HN 0.620 nan 8.230 nan 0.000 0.432 156 S N -1.979 113.575 115.700 -0.242 0.000 2.524 156 S HA 0.082 4.552 4.470 -0.000 0.000 0.216 156 S C 0.938 175.428 174.600 -0.184 0.000 0.987 156 S CA 0.024 58.101 58.200 -0.205 0.000 0.909 156 S CB -0.172 62.912 63.200 -0.193 0.000 0.781 156 S HN 0.420 nan 8.310 nan 0.000 0.521 157 R N 0.725 121.118 120.500 -0.180 0.000 3.387 157 R HA -0.109 4.231 4.340 -0.000 0.000 0.254 157 R C 0.253 176.455 176.300 -0.164 0.000 1.006 157 R CA 1.384 57.397 56.100 -0.145 0.000 0.677 157 R CB -2.785 27.456 30.300 -0.099 0.000 1.063 157 R HN 0.913 nan 8.270 nan 0.000 0.453 177 N N 0.257 118.998 118.700 0.069 0.000 2.312 177 N HA 0.570 5.310 4.740 -0.000 0.000 0.296 177 N C -2.101 173.460 175.510 0.086 0.000 1.193 177 N CA -1.728 51.359 53.050 0.063 0.000 0.773 177 N CB 2.865 41.388 38.487 0.060 0.000 1.435 177 N HN -0.008 nan 8.380 nan 0.000 0.484 178 P HA -0.034 nan 4.420 nan 0.000 0.222 178 P C 1.142 178.517 177.300 0.124 0.000 1.153 178 P CA 1.004 64.161 63.100 0.095 0.000 0.798 178 P CB 0.024 31.773 31.700 0.081 0.000 0.796 179 M N -0.978 118.694 119.600 0.119 0.000 2.492 179 M HA 0.037 4.517 4.480 -0.000 0.000 0.262 179 M C 0.653 177.062 176.300 0.182 0.000 1.090 179 M CA 1.134 56.524 55.300 0.149 0.000 1.110 179 M CB -1.650 31.003 32.600 0.088 0.000 1.407 179 M HN -0.144 nan 8.290 nan 0.000 0.470 180 D N 1.158 121.640 120.400 0.136 0.000 2.419 180 D HA 0.443 5.083 4.640 -0.000 0.000 0.236 180 D C -0.362 176.053 176.300 0.192 0.000 1.165 180 D CA 0.687 54.741 54.000 0.089 0.000 0.882 180 D CB 0.217 41.068 40.800 0.084 0.000 1.201 180 D HN 0.639 nan 8.370 nan 0.000 0.443 181 F N -2.259 117.755 119.950 0.107 0.000 2.626 181 F HA 0.523 5.050 4.527 -0.000 0.000 0.311 181 F C -0.749 175.115 175.800 0.107 0.000 1.088 181 F CA -1.504 56.569 58.000 0.123 0.000 0.949 181 F CB 0.492 39.589 39.000 0.161 0.000 1.322 181 F HN -0.006 nan 8.300 nan 0.000 0.461 182 V N 3.293 123.388 119.914 0.302 0.000 2.572 182 V HA 0.060 4.180 4.120 -0.000 0.000 0.291 182 V C 0.821 177.047 176.094 0.220 0.000 1.039 182 V CA 0.026 62.423 62.300 0.162 0.000 1.055 182 V CB 0.842 32.740 31.823 0.126 0.000 0.969 182 V HN 0.882 nan 8.190 nan 0.000 0.482 183 L N 3.997 125.279 121.223 0.098 0.000 2.316 183 L HA 0.268 4.608 4.340 -0.000 0.000 0.207 183 L C 0.427 177.431 176.870 0.224 0.000 1.070 183 L CA 0.623 55.551 54.840 0.147 0.000 0.820 183 L CB 0.370 42.433 42.059 0.006 0.000 0.992 183 L HN 0.636 nan 8.230 nan 0.000 0.466 184 W N 1.574 122.839 121.300 -0.060 0.000 3.216 184 W HA 0.363 5.023 4.660 -0.000 0.000 0.335 184 W C -1.029 175.507 176.519 0.028 0.000 1.077 184 W CA -0.871 56.480 57.345 0.010 0.000 1.252 184 W CB 1.106 30.563 29.460 -0.004 0.000 1.312 184 W HN -0.317 nan 8.180 nan 0.000 0.446 185 K N 5.543 125.857 120.400 -0.144 0.000 2.227 185 K HA 0.543 4.863 4.320 -0.000 0.000 0.280 185 K C 0.002 176.599 176.600 -0.005 0.000 1.041 185 K CA -0.728 55.536 56.287 -0.038 0.000 0.905 185 K CB 1.055 33.520 32.500 -0.058 0.000 1.068 185 K HN 0.421 nan 8.250 nan 0.000 0.470 186 M N 2.759 122.446 119.600 0.145 0.000 2.338 186 M HA 0.114 4.594 4.480 -0.000 0.000 0.360 186 M C 1.241 177.599 176.300 0.095 0.000 1.547 186 M CA -0.107 55.306 55.300 0.188 0.000 1.001 186 M CB -0.836 31.862 32.600 0.164 0.000 2.008 186 M HN 0.981 nan 8.290 nan 0.000 0.464 187 S N 3.011 118.773 115.700 0.103 0.000 2.598 187 S HA 0.602 5.072 4.470 -0.000 0.000 0.256 187 S C 0.528 175.153 174.600 0.042 0.000 1.350 187 S CA 0.121 58.349 58.200 0.048 0.000 0.984 187 S CB 0.241 63.473 63.200 0.055 0.000 0.930 187 S HN 0.731 nan 8.310 nan 0.000 0.577 188 K N 0.174 120.585 120.400 0.019 0.000 2.422 188 K HA 0.797 5.117 4.320 -0.000 0.000 0.251 188 K C -0.202 176.401 176.600 0.004 0.000 0.933 188 K CA -0.070 56.227 56.287 0.016 0.000 0.798 188 K CB -0.128 32.379 32.500 0.012 0.000 1.238 188 K HN 1.569 nan 8.250 nan 0.000 0.428 189 E N -0.066 120.137 120.200 0.006 0.000 2.868 189 E HA 0.381 4.731 4.350 -0.000 0.000 0.246 189 E C 1.326 177.921 176.600 -0.009 0.000 0.962 189 E CA 1.147 57.546 56.400 -0.001 0.000 0.955 189 E CB -1.007 28.695 29.700 0.003 0.000 0.903 189 E HN 2.411 nan 8.360 nan 0.000 0.524 190 G N 0.275 109.064 108.800 -0.018 0.000 2.179 190 G HA2 0.203 4.163 3.960 -0.000 0.000 0.220 190 G HA3 0.203 4.163 3.960 -0.000 0.000 0.220 190 G C 0.423 175.305 174.900 -0.030 0.000 0.990 190 G CA 0.762 45.849 45.100 -0.022 0.000 0.646 190 G HN 1.740 nan 8.290 nan 0.000 0.517 191 E N 0.375 120.554 120.200 -0.036 0.000 2.235 191 E HA 0.806 5.155 4.350 -0.000 0.000 0.265 191 E C -2.487 174.059 176.600 -0.090 0.000 0.940 191 E CA -1.379 54.994 56.400 -0.045 0.000 0.819 191 E CB 0.751 30.436 29.700 -0.026 0.000 1.206 191 E HN 0.226 nan 8.360 nan 0.000 0.409 192 P HA 0.371 nan 4.420 nan 0.000 0.269 192 P C -0.686 176.394 177.300 -0.367 0.000 1.215 192 P CA -0.030 62.887 63.100 -0.305 0.000 0.780 192 P CB 0.964 32.489 31.700 -0.292 0.000 0.898 193 S N 0.104 115.440 115.700 -0.607 0.000 2.720 193 S HA 0.704 5.173 4.470 -0.000 0.000 0.287 193 S C -1.616 172.631 174.600 -0.589 0.000 1.168 193 S CA -0.540 57.459 58.200 -0.334 0.000 0.832 193 S CB 1.332 64.483 63.200 -0.082 0.000 1.166 193 S HN 0.420 nan 8.310 nan 0.000 0.493 194 W N 0.111 121.568 121.300 0.262 0.000 3.363 194 W HA 0.291 4.951 4.660 -0.000 0.000 0.306 194 W C -2.727 174.064 176.519 0.453 0.000 1.253 194 W CA -1.377 56.178 57.345 0.350 0.000 1.195 194 W CB 0.938 30.691 29.460 0.488 0.000 1.366 194 W HN 0.424 nan 8.180 nan 0.000 0.551 195 P HA -0.100 nan 4.420 nan 0.000 0.212 195 P C 0.081 177.445 177.300 0.107 0.000 1.027 195 P CA 3.112 66.340 63.100 0.213 0.000 0.913 195 P CB 0.004 31.752 31.700 0.079 0.000 0.573 196 S N -2.984 112.572 115.700 -0.240 0.000 2.813 196 S HA -0.024 4.446 4.470 -0.000 0.000 0.857 196 S C -2.125 172.078 174.600 -0.661 0.000 0.865 196 S CA -0.274 57.508 58.200 -0.696 0.000 1.493 196 S CB -2.449 59.993 63.200 -1.264 0.000 1.073 196 S HN 0.044 nan 8.310 nan 0.000 0.228 197 P HA -0.025 nan 4.420 nan 0.000 0.238 197 P C 0.231 176.957 177.300 -0.957 0.000 1.175 197 P CA 1.205 63.690 63.100 -1.026 0.000 0.757 197 P CB -0.133 30.814 31.700 -1.255 0.000 0.839 198 W N -0.788 120.421 121.300 -0.152 0.000 2.506 198 W HA 0.528 5.188 4.660 -0.000 0.000 0.394 198 W C 0.646 177.172 176.519 0.011 0.000 0.920 198 W CA -0.010 57.296 57.345 -0.066 0.000 2.221 198 W CB -0.448 28.965 29.460 -0.079 0.000 1.197 198 W HN -0.076 nan 8.180 nan 0.000 0.627 199 G N 1.476 110.325 108.800 0.082 0.000 2.814 199 G HA2 0.081 4.041 3.960 -0.000 0.000 0.677 199 G HA3 0.081 4.041 3.960 -0.000 0.000 0.677 199 G C 0.136 175.198 174.900 0.270 0.000 1.429 199 G CA -0.661 44.523 45.100 0.140 0.000 0.868 199 G HN 0.472 nan 8.290 nan 0.000 0.553 200 A N -0.148 122.821 122.820 0.249 0.000 2.613 200 A HA 0.663 4.983 4.320 -0.000 0.000 0.230 200 A C 1.407 179.304 177.584 0.521 0.000 1.051 200 A CA 1.945 54.184 52.037 0.336 0.000 0.754 200 A CB 0.051 19.162 19.000 0.185 0.000 0.979 200 A HN 2.779 nan 8.150 nan 0.000 0.510 201 G N 0.416 109.613 108.800 0.662 0.000 2.430 201 G HA2 0.530 4.490 3.960 -0.000 0.000 0.300 201 G HA3 0.530 4.490 3.960 -0.000 0.000 0.300 201 G C -1.185 173.617 174.900 -0.163 0.000 1.330 201 G CA -0.804 44.538 45.100 0.404 0.000 0.813 201 G HN 0.856 nan 8.290 nan 0.000 0.487 202 R N 0.136 120.249 120.500 -0.645 0.000 2.599 202 R HA 0.578 4.918 4.340 -0.000 0.000 0.295 202 R C -2.687 173.069 176.300 -0.908 0.000 0.963 202 R CA -1.779 54.005 56.100 -0.526 0.000 0.883 202 R CB 2.414 32.623 30.300 -0.152 0.000 1.171 202 R HN 0.227 nan 8.270 nan 0.000 0.450 203 P HA 0.017 nan 4.420 nan 0.000 0.268 203 P C -0.425 176.795 177.300 -0.134 0.000 1.205 203 P CA 0.234 63.103 63.100 -0.385 0.000 0.771 203 P CB 0.833 32.427 31.700 -0.177 0.000 0.858 204 G N 1.822 110.630 108.800 0.014 0.000 2.636 204 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.246 204 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.246 204 G C 0.361 175.331 174.900 0.116 0.000 1.216 204 G CA -0.341 44.806 45.100 0.078 0.000 0.854 204 G HN 0.472 nan 8.290 nan 0.000 0.572 205 W N 0.736 121.922 121.300 -0.191 0.000 2.316 205 W HA -0.104 4.556 4.660 -0.000 0.000 0.324 205 W C 2.572 179.086 176.519 -0.010 0.000 1.196 205 W CA 2.021 59.239 57.345 -0.211 0.000 1.232 205 W CB -1.029 28.152 29.460 -0.465 0.000 1.191 205 W HN 0.672 nan 8.180 nan 0.000 0.453 206 H N 0.161 119.304 119.070 0.122 0.000 2.368 206 H HA -0.263 4.293 4.556 -0.000 0.000 0.292 206 H C 2.119 177.487 175.328 0.067 0.000 1.117 206 H CA 2.215 58.223 56.048 -0.066 0.000 1.231 206 H CB -1.587 28.027 29.762 -0.248 0.000 1.359 206 H HN 0.243 nan 8.280 nan 0.000 0.490 207 I N 1.732 122.451 120.570 0.248 0.000 2.335 207 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 207 I C 2.071 178.301 176.117 0.188 0.000 1.129 207 I CA 1.190 62.624 61.300 0.222 0.000 1.402 207 I CB -0.331 37.817 38.000 0.246 0.000 1.069 207 I HN 0.214 nan 8.210 nan 0.000 0.424 208 E N -0.603 119.714 120.200 0.196 0.000 2.049 208 E HA -0.283 4.067 4.350 -0.000 0.000 0.198 208 E C 2.368 179.053 176.600 0.142 0.000 1.007 208 E CA 1.995 58.498 56.400 0.171 0.000 0.809 208 E CB -0.499 29.323 29.700 0.202 0.000 0.749 208 E HN 0.543 nan 8.360 nan 0.000 0.450 209 C N 0.339 119.757 119.300 0.196 0.000 2.446 209 C HA -0.074 4.386 4.460 -0.000 0.000 0.277 209 C C 3.011 178.010 174.990 0.016 0.000 1.275 209 C CA 0.650 59.767 59.018 0.163 0.000 1.727 209 C CB -0.773 27.166 27.740 0.331 0.000 2.010 209 C HN 0.402 nan 8.230 nan 0.000 0.486 210 S N 0.618 116.369 115.700 0.085 0.000 2.383 210 S HA -0.151 4.319 4.470 -0.000 0.000 0.229 210 S C 2.070 176.713 174.600 0.071 0.000 1.030 210 S CA 1.492 59.743 58.200 0.084 0.000 1.002 210 S CB -0.310 62.924 63.200 0.057 0.000 0.829 210 S HN 0.726 nan 8.310 nan 0.000 0.467 211 A N 0.510 123.375 122.820 0.075 0.000 1.898 211 A HA 0.116 4.436 4.320 -0.000 0.000 0.214 211 A C 2.090 179.684 177.584 0.017 0.000 1.183 211 A CA 1.065 53.159 52.037 0.094 0.000 0.622 211 A CB -0.485 18.599 19.000 0.142 0.000 0.824 211 A HN 0.446 nan 8.150 nan 0.000 0.444 212 M N 0.831 120.379 119.600 -0.086 0.000 2.117 212 M HA -0.182 4.298 4.480 -0.000 0.000 0.262 212 M C 1.697 177.851 176.300 -0.244 0.000 1.065 212 M CA 1.979 57.134 55.300 -0.242 0.000 1.114 212 M CB -0.323 32.098 32.600 -0.297 0.000 1.361 212 M HN 0.718 nan 8.290 nan 0.000 0.408 213 N N -0.705 117.765 118.700 -0.383 0.000 2.416 213 N HA -0.105 4.635 4.740 -0.000 0.000 0.177 213 N C 1.778 177.119 175.510 -0.281 0.000 1.036 213 N CA 1.088 53.805 53.050 -0.556 0.000 0.901 213 N CB -1.359 36.441 38.487 -1.145 0.000 0.976 213 N HN 0.576 nan 8.380 nan 0.000 0.444 214 C N -0.185 119.075 119.300 -0.067 0.000 2.435 214 C HA 0.225 4.685 4.460 -0.000 0.000 0.279 214 C C 2.687 177.654 174.990 -0.039 0.000 1.321 214 C CA 1.324 60.333 59.018 -0.015 0.000 1.752 214 C CB -1.145 26.570 27.740 -0.041 0.000 1.959 214 C HN 0.550 nan 8.230 nan 0.000 0.500 215 K N -0.252 120.136 120.400 -0.021 0.000 2.076 215 K HA -0.020 4.300 4.320 -0.000 0.000 0.204 215 K C 1.887 178.483 176.600 -0.006 0.000 1.051 215 K CA 1.803 58.100 56.287 0.016 0.000 0.949 215 K CB -0.854 31.706 32.500 0.098 0.000 0.726 215 K HN 0.606 nan 8.250 nan 0.000 0.443 216 Q N -0.687 119.083 119.800 -0.050 0.000 2.163 216 Q HA 0.299 4.639 4.340 -0.000 0.000 0.198 216 Q C 1.746 177.683 176.000 -0.106 0.000 0.954 216 Q CA 1.081 56.846 55.803 -0.063 0.000 0.851 216 Q CB 0.363 29.058 28.738 -0.071 0.000 0.928 216 Q HN 0.568 nan 8.270 nan 0.000 0.459 217 L N -2.037 119.069 121.223 -0.195 0.000 2.781 217 L HA 0.459 4.799 4.340 -0.000 0.000 0.245 217 L C 0.647 177.501 176.870 -0.027 0.000 1.118 217 L CA 0.006 54.729 54.840 -0.196 0.000 0.918 217 L CB 0.736 42.452 42.059 -0.571 0.000 1.246 217 L HN 0.215 nan 8.230 nan 0.000 0.526 218 G N 0.699 109.499 108.800 0.001 0.000 2.592 218 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.684 218 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.684 218 G C -0.340 174.669 174.900 0.181 0.000 1.291 218 G CA -0.120 45.034 45.100 0.090 0.000 0.891 218 G HN 0.192 nan 8.290 nan 0.000 0.544 219 N N -0.508 118.286 118.700 0.156 0.000 2.463 219 N HA 0.042 4.782 4.740 -0.000 0.000 0.181 219 N C 0.382 176.135 175.510 0.405 0.000 1.078 219 N CA 0.799 53.958 53.050 0.181 0.000 0.902 219 N CB 0.130 38.623 38.487 0.009 0.000 0.970 219 N HN 0.604 nan 8.380 nan 0.000 0.451 220 H N 0.553 119.782 119.070 0.264 0.000 3.108 220 H HA 0.222 4.778 4.556 -0.000 0.000 0.301 220 H C -1.332 174.119 175.328 0.206 0.000 1.139 220 H CA -1.458 54.695 56.048 0.175 0.000 1.552 220 H CB -0.356 29.462 29.762 0.093 0.000 1.663 220 H HN -0.057 nan 8.280 nan 0.000 0.517 221 F N 0.922 120.905 119.950 0.054 0.000 2.557 221 F HA 0.502 5.029 4.527 -0.000 0.000 0.336 221 F C 0.930 176.659 175.800 -0.119 0.000 1.058 221 F CA -1.109 56.840 58.000 -0.084 0.000 0.988 221 F CB 0.670 39.640 39.000 -0.051 0.000 1.275 221 F HN 0.168 nan 8.300 nan 0.000 0.488 222 D N 0.665 121.117 120.400 0.086 0.000 2.075 222 D HA -0.038 4.602 4.640 -0.000 0.000 0.196 222 D C 0.411 176.745 176.300 0.057 0.000 0.985 222 D CA 2.308 56.356 54.000 0.080 0.000 0.834 222 D CB 0.027 40.939 40.800 0.186 0.000 0.987 222 D HN 0.529 nan 8.370 nan 0.000 0.452 223 I N -1.993 118.602 120.570 0.042 0.000 2.647 223 I HA 0.409 4.579 4.170 -0.000 0.000 0.295 223 I C -1.041 174.990 176.117 -0.143 0.000 1.078 223 I CA -0.820 60.428 61.300 -0.087 0.000 1.048 223 I CB 2.785 40.754 38.000 -0.052 0.000 1.239 223 I HN -0.125 nan 8.210 nan 0.000 0.421 224 H N 4.052 122.779 119.070 -0.572 0.000 2.529 224 H HA 0.833 5.389 4.556 -0.000 0.000 0.348 224 H C -0.454 174.533 175.328 -0.569 0.000 1.079 224 H CA -0.635 55.026 56.048 -0.645 0.000 1.198 224 H CB 1.677 30.554 29.762 -1.476 0.000 1.521 224 H HN 1.009 nan 8.280 nan 0.000 0.514 225 G N 1.778 110.461 108.800 -0.196 0.000 3.015 225 G HA2 0.691 4.651 3.960 -0.000 0.000 0.281 225 G HA3 0.691 4.651 3.960 -0.000 0.000 0.281 225 G C -0.754 174.019 174.900 -0.212 0.000 1.386 225 G CA -0.536 44.316 45.100 -0.413 0.000 0.959 225 G HN 0.971 nan 8.290 nan 0.000 0.522 226 G N -2.354 106.407 108.800 -0.065 0.000 2.356 226 G HA2 0.545 4.505 3.960 -0.000 0.000 0.300 226 G HA3 0.545 4.505 3.960 -0.000 0.000 0.300 226 G C 0.014 175.153 174.900 0.399 0.000 1.331 226 G CA 0.170 45.413 45.100 0.238 0.000 0.905 226 G HN 1.484 nan 8.290 nan 0.000 0.587 227 G N -0.682 108.289 108.800 0.286 0.000 2.554 227 G HA2 0.506 4.466 3.960 -0.000 0.000 0.238 227 G HA3 0.506 4.466 3.960 -0.000 0.000 0.238 227 G C 1.525 176.618 174.900 0.322 0.000 1.259 227 G CA 1.187 46.437 45.100 0.250 0.000 0.843 227 G HN 1.959 nan 8.290 nan 0.000 0.582 228 S N 0.174 116.028 115.700 0.257 0.000 2.419 228 S HA -0.180 4.290 4.470 -0.000 0.000 0.233 228 S C 1.716 176.370 174.600 0.089 0.000 1.016 228 S CA 1.728 60.048 58.200 0.201 0.000 0.974 228 S CB -0.224 63.045 63.200 0.116 0.000 0.786 228 S HN 0.724 nan 8.310 nan 0.000 0.492 229 D N 1.904 122.362 120.400 0.098 0.000 2.264 229 D HA -0.086 4.554 4.640 -0.000 0.000 0.208 229 D C 1.789 178.111 176.300 0.036 0.000 0.966 229 D CA 0.570 54.612 54.000 0.070 0.000 0.864 229 D CB -0.596 40.263 40.800 0.099 0.000 0.933 229 D HN 0.490 nan 8.370 nan 0.000 0.499 230 L N -0.403 120.828 121.223 0.013 0.000 2.552 230 L HA 0.079 4.419 4.340 -0.000 0.000 0.227 230 L C 2.543 179.128 176.870 -0.475 0.000 1.146 230 L CA -0.052 54.664 54.840 -0.208 0.000 0.858 230 L CB -0.325 41.561 42.059 -0.289 0.000 0.969 230 L HN 0.020 nan 8.230 nan 0.000 0.451 231 M N -0.164 119.290 119.600 -0.244 0.000 2.200 231 M HA -0.212 4.268 4.480 -0.000 0.000 0.261 231 M C 0.416 176.591 176.300 -0.208 0.000 1.074 231 M CA 1.913 57.044 55.300 -0.281 0.000 1.098 231 M CB 0.085 32.443 32.600 -0.403 0.000 1.268 231 M HN 0.075 nan 8.290 nan 0.000 0.432 232 F N 0.903 120.706 119.950 -0.245 0.000 2.427 232 F HA 0.417 4.944 4.527 -0.000 0.000 0.346 232 F C -2.156 173.556 175.800 -0.148 0.000 1.120 232 F CA -1.487 56.380 58.000 -0.222 0.000 1.033 232 F CB 1.257 40.151 39.000 -0.177 0.000 1.126 232 F HN 0.270 nan 8.300 nan 0.000 0.462 233 P HA -0.205 nan 4.420 nan 0.000 0.535 233 P C 0.612 177.384 177.300 -0.881 0.000 0.721 233 P CA 1.201 63.647 63.100 -1.091 0.000 2.509 233 P CB -0.804 30.580 31.700 -0.527 0.000 1.141 234 H N 0.109 118.729 119.070 -0.750 0.000 2.371 234 H HA -0.196 4.360 4.556 -0.000 0.000 0.292 234 H C 1.996 177.015 175.328 -0.516 0.000 1.066 234 H CA 2.925 58.507 56.048 -0.777 0.000 1.153 234 H CB -0.984 28.235 29.762 -0.905 0.000 1.375 234 H HN 0.345 nan 8.280 nan 0.000 0.558 235 H N -0.236 118.531 119.070 -0.505 0.000 2.352 235 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 235 H C 2.355 177.323 175.328 -0.600 0.000 1.097 235 H CA 1.441 57.134 56.048 -0.591 0.000 1.311 235 H CB -0.559 28.821 29.762 -0.636 0.000 1.377 235 H HN 0.449 nan 8.280 nan 0.000 0.504 236 E N 0.754 120.698 120.200 -0.428 0.000 2.118 236 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 236 E C 1.723 178.063 176.600 -0.433 0.000 0.992 236 E CA 1.139 57.283 56.400 -0.427 0.000 0.804 236 E CB 0.030 29.557 29.700 -0.289 0.000 0.741 236 E HN 0.347 nan 8.360 nan 0.000 0.458 237 N N 0.164 118.521 118.700 -0.573 0.000 2.333 237 N HA -0.065 4.675 4.740 -0.000 0.000 0.178 237 N C 1.415 176.700 175.510 -0.375 0.000 1.018 237 N CA 0.773 53.437 53.050 -0.644 0.000 0.882 237 N CB -0.104 37.477 38.487 -1.510 0.000 0.984 237 N HN 0.317 nan 8.380 nan 0.000 0.434 238 E N 0.980 121.001 120.200 -0.299 0.000 2.058 238 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 238 E C 1.908 178.502 176.600 -0.011 0.000 0.997 238 E CA 0.778 57.134 56.400 -0.074 0.000 0.801 238 E CB -0.125 29.623 29.700 0.081 0.000 0.746 238 E HN 0.347 nan 8.360 nan 0.000 0.450 239 I N 1.067 121.660 120.570 0.039 0.000 2.226 239 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 239 I C 2.604 178.697 176.117 -0.039 0.000 1.100 239 I CA 0.963 62.323 61.300 0.100 0.000 1.374 239 I CB -0.360 37.647 38.000 0.013 0.000 1.057 239 I HN 0.080 nan 8.210 nan 0.000 0.413 240 A N 0.387 123.155 122.820 -0.086 0.000 1.877 240 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 240 A C 2.255 179.818 177.584 -0.036 0.000 1.186 240 A CA 1.676 53.685 52.037 -0.048 0.000 0.620 240 A CB -0.642 18.252 19.000 -0.177 0.000 0.822 240 A HN 0.483 nan 8.150 nan 0.000 0.443 241 Q N -0.333 119.403 119.800 -0.108 0.000 1.993 241 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 241 Q C 2.522 178.443 176.000 -0.132 0.000 0.984 241 Q CA 1.865 57.683 55.803 0.026 0.000 0.837 241 Q CB -0.307 28.451 28.738 0.034 0.000 0.902 241 Q HN 0.634 nan 8.270 nan 0.000 0.423 242 S N 0.879 116.401 115.700 -0.297 0.000 2.356 242 S HA -0.155 4.315 4.470 -0.000 0.000 0.223 242 S C 2.309 176.686 174.600 -0.372 0.000 1.032 242 S CA 1.794 59.696 58.200 -0.497 0.000 1.005 242 S CB -0.647 61.848 63.200 -1.175 0.000 0.867 242 S HN 0.644 nan 8.310 nan 0.000 0.449 243 T N -0.697 113.716 114.554 -0.235 0.000 2.867 243 T HA -0.065 4.285 4.350 -0.000 0.000 0.268 243 T C 1.863 176.492 174.700 -0.118 0.000 1.057 243 T CA 1.277 63.318 62.100 -0.098 0.000 1.136 243 T CB -0.930 67.929 68.868 -0.016 0.000 0.874 243 T HN 0.404 nan 8.240 nan 0.000 0.466 244 C N 1.113 120.309 119.300 -0.174 0.000 2.514 244 C HA 0.639 5.099 4.460 -0.000 0.000 0.271 244 C C 3.148 178.014 174.990 -0.207 0.000 1.399 244 C CA 0.005 58.833 59.018 -0.318 0.000 1.765 244 C CB -1.319 26.040 27.740 -0.635 0.000 1.893 244 C HN 0.776 nan 8.230 nan 0.000 0.531 245 A N -0.787 121.874 122.820 -0.265 0.000 1.973 245 A HA 0.150 4.469 4.320 -0.000 0.000 0.210 245 A C 0.441 177.838 177.584 -0.312 0.000 1.200 245 A CA 0.715 52.542 52.037 -0.350 0.000 0.707 245 A CB -0.216 18.409 19.000 -0.624 0.000 0.862 245 A HN 0.629 nan 8.150 nan 0.000 0.461 246 H N 0.596 119.660 119.070 -0.009 0.000 2.504 246 H HA 0.465 5.020 4.556 -0.000 0.000 0.322 246 H C -0.369 174.966 175.328 0.011 0.000 1.055 246 H CA -0.590 55.464 56.048 0.010 0.000 1.231 246 H CB 0.025 29.793 29.762 0.010 0.000 1.417 246 H HN 0.413 nan 8.280 nan 0.000 0.472 247 D N 1.331 121.808 120.400 0.128 0.000 2.414 247 D HA 0.444 5.084 4.640 -0.000 0.000 0.242 247 D C 1.186 177.522 176.300 0.060 0.000 1.129 247 D CA 0.635 54.679 54.000 0.074 0.000 0.885 247 D CB 0.523 41.361 40.800 0.064 0.000 1.198 247 D HN 0.789 nan 8.370 nan 0.000 0.437 248 G N -0.921 107.891 108.800 0.020 0.000 2.466 248 G HA2 0.497 4.457 3.960 -0.000 0.000 0.218 248 G HA3 0.497 4.457 3.960 -0.000 0.000 0.218 248 G C 0.206 175.063 174.900 -0.072 0.000 1.237 248 G CA 0.918 46.003 45.100 -0.024 0.000 0.954 248 G HN 1.878 nan 8.290 nan 0.000 0.580 249 Q N -1.952 117.725 119.800 -0.204 0.000 2.495 249 Q HA 0.863 5.203 4.340 -0.000 0.000 0.283 249 Q C 0.501 176.477 176.000 -0.040 0.000 1.097 249 Q CA 0.141 55.809 55.803 -0.225 0.000 0.836 249 Q CB 1.308 29.760 28.738 -0.476 0.000 1.426 249 Q HN 1.433 nan 8.270 nan 0.000 0.459 250 Y N -0.645 119.580 120.300 -0.125 0.000 2.503 250 Y HA 0.573 5.123 4.550 -0.000 0.000 0.236 250 Y C 0.269 176.073 175.900 -0.160 0.000 1.047 250 Y CA 0.108 58.183 58.100 -0.042 0.000 1.267 250 Y CB 0.893 39.370 38.460 0.029 0.000 1.093 250 Y HN 0.453 nan 8.280 nan 0.000 0.490 251 V N 2.238 121.927 119.914 -0.374 0.000 2.409 251 V HA 0.155 4.275 4.120 -0.000 0.000 0.291 251 V C -0.187 175.699 176.094 -0.346 0.000 1.020 251 V CA -0.691 61.174 62.300 -0.725 0.000 0.848 251 V CB 1.396 32.416 31.823 -1.338 0.000 0.990 251 V HN 0.477 nan 8.190 nan 0.000 0.430 252 N N 2.799 121.352 118.700 -0.244 0.000 2.080 252 N HA -0.023 4.717 4.740 -0.000 0.000 0.189 252 N C -0.309 174.979 175.510 -0.370 0.000 1.036 252 N CA 1.563 54.493 53.050 -0.201 0.000 0.846 252 N CB -0.045 38.420 38.487 -0.036 0.000 1.015 252 N HN 0.654 nan 8.380 nan 0.000 0.423 253 Y N -1.553 118.640 120.300 -0.178 0.000 2.350 253 Y HA 0.355 4.905 4.550 -0.000 0.000 0.338 253 Y C -0.859 174.896 175.900 -0.242 0.000 0.961 253 Y CA -1.034 57.017 58.100 -0.081 0.000 1.100 253 Y CB 0.690 39.182 38.460 0.052 0.000 1.179 253 Y HN -0.070 nan 8.280 nan 0.000 0.454 254 W N 5.041 126.396 121.300 0.090 0.000 2.349 254 W HA 0.671 5.331 4.660 -0.000 0.000 0.309 254 W C -0.719 175.862 176.519 0.103 0.000 1.083 254 W CA -0.539 56.814 57.345 0.014 0.000 1.224 254 W CB 1.162 30.638 29.460 0.027 0.000 1.256 254 W HN 0.306 nan 8.180 nan 0.000 0.461 255 M N 4.030 123.757 119.600 0.211 0.000 2.227 255 M HA 0.306 4.786 4.480 -0.000 0.000 0.335 255 M C -1.221 175.229 176.300 0.250 0.000 1.053 255 M CA -0.659 54.862 55.300 0.368 0.000 0.973 255 M CB 1.429 34.307 32.600 0.463 0.000 1.623 255 M HN 0.356 nan 8.290 nan 0.000 0.434 256 H N 0.610 120.016 119.070 0.560 0.000 2.800 256 H HA 0.319 4.875 4.556 -0.000 0.000 0.322 256 H C -0.374 175.146 175.328 0.320 0.000 0.979 256 H CA -0.589 55.730 56.048 0.452 0.000 1.277 256 H CB 1.155 31.122 29.762 0.341 0.000 1.484 256 H HN 0.654 nan 8.280 nan 0.000 0.512 257 S N 2.005 117.947 115.700 0.403 0.000 2.564 257 S HA 0.348 4.818 4.470 -0.000 0.000 0.278 257 S C 1.103 175.766 174.600 0.105 0.000 1.333 257 S CA -0.570 57.749 58.200 0.198 0.000 1.048 257 S CB 1.213 64.476 63.200 0.104 0.000 0.900 257 S HN 0.713 nan 8.310 nan 0.000 0.505 258 G N 2.175 110.969 108.800 -0.010 0.000 2.634 258 G HA2 0.435 4.395 3.960 -0.000 0.000 0.255 258 G HA3 0.435 4.395 3.960 -0.000 0.000 0.255 258 G C 0.004 174.901 174.900 -0.004 0.000 1.205 258 G CA -0.869 44.220 45.100 -0.019 0.000 0.884 258 G HN 0.635 nan 8.290 nan 0.000 0.549 259 M N -0.247 119.354 119.600 0.000 0.000 2.291 259 M HA 0.293 4.773 4.480 -0.000 0.000 0.324 259 M C -0.201 176.098 176.300 -0.003 0.000 1.148 259 M CA -0.480 54.824 55.300 0.006 0.000 1.104 259 M CB 1.464 34.071 32.600 0.011 0.000 1.483 259 M HN 0.070 nan 8.290 nan 0.000 0.467 260 V N 3.447 123.362 119.914 0.002 0.000 2.370 260 V HA 0.472 4.592 4.120 -0.000 0.000 0.283 260 V C -0.049 176.051 176.094 0.009 0.000 1.023 260 V CA -0.444 61.869 62.300 0.023 0.000 0.857 260 V CB 1.323 33.170 31.823 0.041 0.000 0.985 260 V HN 0.849 nan 8.190 nan 0.000 0.443 261 M N 3.921 123.548 119.600 0.046 0.000 2.777 261 M HA 0.657 5.137 4.480 -0.000 0.000 0.307 261 M C -0.872 175.488 176.300 0.099 0.000 1.228 261 M CA -0.836 54.487 55.300 0.038 0.000 0.871 261 M CB 2.438 35.055 32.600 0.028 0.000 1.721 261 M HN 0.316 nan 8.290 nan 0.000 0.487 262 V N 1.368 121.332 119.914 0.084 0.000 2.334 262 V HA 0.485 4.605 4.120 -0.000 0.000 0.281 262 V C 0.432 176.584 176.094 0.096 0.000 1.016 262 V CA 0.796 63.180 62.300 0.140 0.000 0.832 262 V CB -0.052 31.854 31.823 0.137 0.000 0.999 262 V HN 1.101 nan 8.190 nan 0.000 0.439 263 D N 2.444 122.900 120.400 0.093 0.000 2.332 263 D HA -0.248 4.392 4.640 -0.000 0.000 0.166 263 D C 1.453 177.780 176.300 0.045 0.000 1.574 263 D CA 2.664 56.696 54.000 0.054 0.000 1.598 263 D CB -1.265 39.562 40.800 0.045 0.000 1.354 263 D HN 2.083 nan 8.370 nan 0.000 0.481 264 R N -3.651 116.878 120.500 0.048 0.000 1.972 264 R HA 0.350 4.690 4.340 -0.000 0.000 0.403 264 R C 2.270 178.587 176.300 0.027 0.000 0.255 264 R CA 2.250 58.370 56.100 0.034 0.000 1.410 264 R CB -2.562 27.753 30.300 0.025 0.000 1.902 264 R HN 2.345 nan 8.270 nan 0.000 0.216 265 E N 0.686 120.905 120.200 0.030 0.000 2.008 265 E HA 0.390 4.740 4.350 -0.000 0.000 0.191 265 E C 1.869 178.483 176.600 0.024 0.000 0.986 265 E CA 2.359 58.774 56.400 0.025 0.000 0.807 265 E CB -0.924 28.792 29.700 0.027 0.000 0.766 265 E HN 1.872 nan 8.360 nan 0.000 0.450 266 K N 0.159 120.577 120.400 0.030 0.000 2.323 266 K HA 0.361 4.681 4.320 -0.000 0.000 0.259 266 K C 1.093 177.698 176.600 0.007 0.000 0.993 266 K CA 0.369 56.669 56.287 0.020 0.000 0.866 266 K CB -0.905 31.609 32.500 0.023 0.000 0.997 266 K HN 0.605 nan 8.250 nan 0.000 0.524 274 F N -2.015 117.845 119.950 -0.149 0.000 2.522 274 F HA -0.127 4.400 4.527 -0.000 0.000 0.726 274 F C 2.017 177.717 175.800 -0.166 0.000 0.486 274 F CA 3.278 61.170 58.000 -0.180 0.000 0.817 274 F CB -1.404 37.537 39.000 -0.098 0.000 1.661 274 F HN 1.774 nan 8.300 nan 0.000 0.273 275 F N -1.911 118.084 119.950 0.077 0.000 2.208 275 F HA 0.103 4.630 4.527 -0.000 0.000 0.342 275 F C 1.418 177.282 175.800 0.106 0.000 1.315 275 F CA 2.299 60.286 58.000 -0.022 0.000 1.018 275 F CB -2.091 36.706 39.000 -0.338 0.000 3.928 275 F HN 2.502 nan 8.300 nan 0.000 0.148 276 T N -2.982 111.578 114.554 0.010 0.000 3.012 276 T HA 0.578 4.928 4.350 -0.000 0.000 0.422 276 T C 1.562 176.320 174.700 0.096 0.000 1.287 276 T CA 1.268 63.432 62.100 0.108 0.000 0.993 276 T CB -1.627 67.371 68.868 0.215 0.000 1.542 276 T HN 2.666 nan 8.240 nan 0.000 0.429 277 V N 1.631 121.614 119.914 0.114 0.000 2.278 277 V HA -0.185 3.935 4.120 -0.000 0.000 0.251 277 V C 2.583 178.758 176.094 0.135 0.000 1.062 277 V CA 2.745 65.130 62.300 0.142 0.000 1.038 277 V CB -0.775 31.157 31.823 0.181 0.000 0.646 277 V HN 1.107 nan 8.190 nan 0.000 0.447 278 R N 1.102 121.672 120.500 0.116 0.000 2.103 278 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 278 R C 1.983 178.347 176.300 0.106 0.000 1.142 278 R CA 2.323 58.483 56.100 0.099 0.000 0.960 278 R CB -1.174 29.175 30.300 0.081 0.000 0.858 278 R HN 0.730 nan 8.270 nan 0.000 0.439 279 D N -0.775 119.694 120.400 0.114 0.000 2.081 279 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 279 D C 1.977 178.363 176.300 0.144 0.000 0.986 279 D CA 1.918 55.988 54.000 0.117 0.000 0.837 279 D CB -0.461 40.410 40.800 0.119 0.000 0.985 279 D HN 0.065 nan 8.370 nan 0.000 0.448 280 V N 1.788 121.806 119.914 0.173 0.000 2.233 280 V HA -0.340 3.780 4.120 -0.000 0.000 0.252 280 V C 2.973 179.220 176.094 0.255 0.000 1.063 280 V CA 2.542 64.998 62.300 0.261 0.000 1.032 280 V CB -1.371 30.610 31.823 0.263 0.000 0.645 280 V HN 0.364 nan 8.190 nan 0.000 0.446 281 L N -0.249 121.095 121.223 0.201 0.000 2.369 281 L HA -0.228 4.112 4.340 -0.000 0.000 0.220 281 L C 2.632 179.582 176.870 0.133 0.000 1.119 281 L CA 3.413 58.359 54.840 0.176 0.000 0.780 281 L CB -2.338 39.809 42.059 0.146 0.000 0.906 281 L HN 0.620 nan 8.230 nan 0.000 0.442 282 K N -2.028 118.438 120.400 0.110 0.000 2.137 282 K HA 0.172 4.492 4.320 -0.000 0.000 0.202 282 K C 2.258 178.863 176.600 0.008 0.000 1.052 282 K CA 1.716 58.037 56.287 0.056 0.000 0.961 282 K CB -1.323 31.206 32.500 0.048 0.000 0.741 282 K HN 1.448 nan 8.250 nan 0.000 0.452 283 Y N -1.274 119.031 120.300 0.008 0.000 2.482 283 Y HA 0.525 5.075 4.550 -0.000 0.000 0.270 283 Y C 0.466 176.073 175.900 -0.488 0.000 1.152 283 Y CA -0.324 57.655 58.100 -0.201 0.000 1.292 283 Y CB -0.129 38.226 38.460 -0.175 0.000 1.070 283 Y HN 0.351 nan 8.280 nan 0.000 0.528 284 Y N 0.690 121.018 120.300 0.047 0.000 2.504 284 Y HA 0.378 4.928 4.550 -0.000 0.000 0.344 284 Y C -0.463 175.478 175.900 0.069 0.000 1.023 284 Y CA -2.126 56.002 58.100 0.047 0.000 1.020 284 Y CB 1.204 39.702 38.460 0.063 0.000 1.282 284 Y HN 0.397 nan 8.280 nan 0.000 0.454 285 D N 1.437 121.963 120.400 0.211 0.000 2.368 285 D HA 0.153 4.792 4.640 -0.000 0.000 0.240 285 D C 0.880 177.324 176.300 0.240 0.000 1.169 285 D CA 0.355 54.459 54.000 0.173 0.000 0.906 285 D CB 1.841 42.708 40.800 0.112 0.000 1.187 285 D HN 0.700 nan 8.370 nan 0.000 0.435 286 A N 2.019 124.967 122.820 0.212 0.000 1.859 286 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 286 A C 2.099 179.835 177.584 0.252 0.000 1.209 286 A CA 2.199 54.366 52.037 0.217 0.000 0.639 286 A CB -1.047 18.061 19.000 0.179 0.000 0.835 286 A HN 0.866 nan 8.150 nan 0.000 0.450 287 E N -1.295 119.071 120.200 0.277 0.000 2.118 287 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 287 E C 2.015 178.809 176.600 0.324 0.000 0.992 287 E CA 1.603 58.167 56.400 0.273 0.000 0.804 287 E CB -0.172 29.669 29.700 0.235 0.000 0.741 287 E HN 0.610 nan 8.360 nan 0.000 0.458 288 T N 0.090 114.872 114.554 0.380 0.000 2.746 288 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 288 T C 1.861 176.780 174.700 0.365 0.000 1.039 288 T CA 1.309 63.623 62.100 0.357 0.000 1.142 288 T CB -0.128 68.935 68.868 0.326 0.000 0.866 288 T HN 0.038 nan 8.240 nan 0.000 0.444 289 V N 1.509 121.617 119.914 0.324 0.000 2.295 289 V HA -0.168 3.951 4.120 -0.000 0.000 0.246 289 V C 2.585 178.901 176.094 0.370 0.000 1.049 289 V CA 1.792 64.297 62.300 0.342 0.000 1.024 289 V CB -0.626 31.373 31.823 0.293 0.000 0.648 289 V HN 0.371 nan 8.190 nan 0.000 0.447 290 R N -0.992 119.685 120.500 0.296 0.000 2.081 290 R HA -0.226 4.114 4.340 -0.000 0.000 0.235 290 R C 2.382 178.827 176.300 0.241 0.000 1.131 290 R CA 2.047 58.283 56.100 0.226 0.000 0.960 290 R CB -0.492 29.917 30.300 0.183 0.000 0.856 290 R HN 0.609 nan 8.270 nan 0.000 0.436 291 Y N 0.509 120.933 120.300 0.206 0.000 2.097 291 Y HA -0.322 4.228 4.550 -0.000 0.000 0.282 291 Y C 1.994 178.071 175.900 0.295 0.000 1.152 291 Y CA 2.220 60.466 58.100 0.243 0.000 1.136 291 Y CB -0.614 37.963 38.460 0.196 0.000 0.975 291 Y HN 0.164 nan 8.280 nan 0.000 0.498 292 F N 0.593 120.757 119.950 0.356 0.000 2.095 292 F HA -0.266 4.261 4.527 -0.000 0.000 0.298 292 F C 1.827 177.680 175.800 0.090 0.000 1.104 292 F CA 1.912 60.045 58.000 0.222 0.000 1.232 292 F CB -0.890 38.210 39.000 0.168 0.000 0.987 292 F HN 0.068 nan 8.300 nan 0.000 0.475 293 L N -0.235 120.856 121.223 -0.219 0.000 2.261 293 L HA -0.218 4.122 4.340 -0.000 0.000 0.216 293 L C 2.169 178.845 176.870 -0.324 0.000 1.114 293 L CA 1.262 55.887 54.840 -0.357 0.000 0.777 293 L CB -0.570 41.448 42.059 -0.069 0.000 0.910 293 L HN 0.294 nan 8.230 nan 0.000 0.440 294 M N -1.640 117.812 119.600 -0.248 0.000 2.382 294 M HA 0.028 4.508 4.480 -0.000 0.000 0.247 294 M C 2.296 178.306 176.300 -0.483 0.000 1.104 294 M CA 0.422 55.539 55.300 -0.305 0.000 1.030 294 M CB 0.111 32.594 32.600 -0.195 0.000 1.424 294 M HN 0.246 nan 8.290 nan 0.000 0.486 295 S N 0.643 116.094 115.700 -0.415 0.000 2.440 295 S HA -0.031 4.439 4.470 -0.000 0.000 0.240 295 S C 0.968 175.365 174.600 -0.337 0.000 1.014 295 S CA 1.069 59.046 58.200 -0.370 0.000 0.980 295 S CB -0.461 62.705 63.200 -0.057 0.000 0.775 295 S HN 0.466 nan 8.310 nan 0.000 0.499 296 G N -0.889 107.719 108.800 -0.319 0.000 2.600 296 G HA2 0.522 4.482 3.960 -0.000 0.000 0.303 296 G HA3 0.522 4.482 3.960 -0.000 0.000 0.303 296 G C -1.341 173.434 174.900 -0.208 0.000 1.253 296 G CA -0.964 44.004 45.100 -0.220 0.000 0.974 296 G HN 0.443 nan 8.290 nan 0.000 0.483 297 H N -0.353 118.581 119.070 -0.226 0.000 2.964 297 H HA 0.065 4.621 4.556 -0.000 0.000 0.328 297 H C 1.496 176.679 175.328 -0.242 0.000 1.030 297 H CA 0.288 56.202 56.048 -0.224 0.000 1.445 297 H CB 0.463 30.071 29.762 -0.256 0.000 1.449 297 H HN 0.526 nan 8.280 nan 0.000 0.581 298 Y N 3.265 123.151 120.300 -0.691 0.000 2.298 298 Y HA -0.209 4.341 4.550 -0.000 0.000 0.287 298 Y C 1.701 177.393 175.900 -0.346 0.000 1.164 298 Y CA 1.283 59.070 58.100 -0.521 0.000 1.229 298 Y CB -0.219 37.871 38.460 -0.617 0.000 0.977 298 Y HN 0.498 nan 8.280 nan 0.000 0.538 299 R N 1.008 120.928 120.500 -0.966 0.000 2.210 299 R HA 0.073 4.412 4.340 -0.000 0.000 0.203 299 R C 1.016 177.179 176.300 -0.229 0.000 1.010 299 R CA 0.622 56.400 56.100 -0.538 0.000 1.008 299 R CB -0.056 29.911 30.300 -0.554 0.000 0.923 299 R HN 0.481 nan 8.270 nan 0.000 0.469 300 S N 0.473 116.074 115.700 -0.165 0.000 2.652 300 S HA 0.152 4.622 4.470 -0.000 0.000 0.270 300 S C -0.032 174.510 174.600 -0.096 0.000 1.243 300 S CA -0.854 57.276 58.200 -0.116 0.000 0.999 300 S CB 1.292 64.434 63.200 -0.096 0.000 0.973 300 S HN 0.057 nan 8.310 nan 0.000 0.544 301 Q N 0.391 120.152 119.800 -0.066 0.000 2.313 301 Q HA 0.349 4.689 4.340 -0.000 0.000 0.266 301 Q C -0.860 175.115 176.000 -0.041 0.000 0.989 301 Q CA -0.350 55.427 55.803 -0.043 0.000 0.890 301 Q CB 0.644 29.369 28.738 -0.022 0.000 1.200 301 Q HN 0.582 nan 8.270 nan 0.000 0.396 302 L N 2.093 123.293 121.223 -0.038 0.000 2.287 302 L HA 0.403 4.743 4.340 -0.000 0.000 0.287 302 L C -0.504 176.419 176.870 0.088 0.000 1.022 302 L CA 0.109 54.927 54.840 -0.037 0.000 0.814 302 L CB 0.840 42.800 42.059 -0.165 0.000 1.217 302 L HN 0.671 nan 8.230 nan 0.000 0.420 303 N N 3.855 122.645 118.700 0.149 0.000 2.414 303 N HA 0.267 5.006 4.740 -0.000 0.000 0.256 303 N C -0.911 174.822 175.510 0.372 0.000 1.029 303 N CA -0.415 52.761 53.050 0.210 0.000 0.948 303 N CB 0.419 38.978 38.487 0.121 0.000 1.102 303 N HN 0.693 nan 8.380 nan 0.000 0.496 304 Y N 2.461 122.898 120.300 0.228 0.000 2.309 304 Y HA 0.509 5.059 4.550 -0.000 0.000 0.327 304 Y C 0.705 176.574 175.900 -0.053 0.000 1.172 304 Y CA 0.471 58.633 58.100 0.103 0.000 1.280 304 Y CB 0.897 39.408 38.460 0.084 0.000 1.234 304 Y HN 0.900 nan 8.280 nan 0.000 0.512 305 S N 1.529 116.692 115.700 -0.894 0.000 2.622 305 S HA 0.357 4.827 4.470 -0.000 0.000 0.275 305 S C 0.099 174.291 174.600 -0.680 0.000 1.112 305 S CA -0.392 57.450 58.200 -0.597 0.000 0.837 305 S CB 0.386 63.451 63.200 -0.226 0.000 1.082 305 S HN 0.869 nan 8.310 nan 0.000 0.456 306 E N 0.821 120.793 120.200 -0.380 0.000 2.058 306 E HA -0.042 4.308 4.350 -0.000 0.000 0.194 306 E C 2.182 178.661 176.600 -0.202 0.000 0.997 306 E CA 3.058 59.321 56.400 -0.228 0.000 0.801 306 E CB -2.000 27.669 29.700 -0.051 0.000 0.746 306 E HN 1.268 nan 8.360 nan 0.000 0.450 307 E N 1.276 121.384 120.200 -0.154 0.000 2.021 307 E HA -0.309 4.040 4.350 -0.000 0.000 0.200 307 E C 2.025 178.546 176.600 -0.131 0.000 1.015 307 E CA 1.629 57.968 56.400 -0.101 0.000 0.824 307 E CB -1.247 28.414 29.700 -0.066 0.000 0.762 307 E HN 0.798 nan 8.360 nan 0.000 0.454 308 N N -0.059 118.534 118.700 -0.178 0.000 2.061 308 N HA -0.112 4.628 4.740 -0.000 0.000 0.193 308 N C 2.065 177.435 175.510 -0.233 0.000 1.030 308 N CA 1.401 54.364 53.050 -0.145 0.000 0.856 308 N CB -0.220 38.198 38.487 -0.116 0.000 1.023 308 N HN 0.313 nan 8.380 nan 0.000 0.424 309 L N 0.939 121.836 121.223 -0.543 0.000 2.131 309 L HA -0.188 4.151 4.340 -0.000 0.000 0.210 309 L C 2.915 179.613 176.870 -0.288 0.000 1.092 309 L CA 1.301 55.772 54.840 -0.616 0.000 0.759 309 L CB -0.496 40.846 42.059 -1.196 0.000 0.903 309 L HN 0.332 nan 8.230 nan 0.000 0.435 310 K N -0.287 120.015 120.400 -0.163 0.000 2.062 310 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 310 K C 2.124 178.734 176.600 0.017 0.000 1.051 310 K CA 1.479 57.779 56.287 0.021 0.000 0.941 310 K CB -1.425 31.104 32.500 0.047 0.000 0.719 310 K HN 0.455 nan 8.250 nan 0.000 0.440 311 Q N 0.071 119.870 119.800 -0.001 0.000 2.291 311 Q HA 0.353 4.693 4.340 -0.000 0.000 0.205 311 Q C 2.550 178.584 176.000 0.058 0.000 0.970 311 Q CA 1.826 57.646 55.803 0.029 0.000 0.876 311 Q CB -0.821 27.937 28.738 0.032 0.000 0.935 311 Q HN 0.885 nan 8.270 nan 0.000 0.455 312 A N 1.036 123.903 122.820 0.078 0.000 1.854 312 A HA -0.003 4.317 4.320 -0.000 0.000 0.214 312 A C 2.254 179.818 177.584 -0.033 0.000 1.192 312 A CA 1.779 53.895 52.037 0.132 0.000 0.611 312 A CB -0.387 18.789 19.000 0.294 0.000 0.832 312 A HN 0.592 nan 8.150 nan 0.000 0.442 313 R N 0.508 121.039 120.500 0.052 0.000 2.094 313 R HA -0.132 4.208 4.340 -0.000 0.000 0.239 313 R C 2.106 178.460 176.300 0.090 0.000 1.137 313 R CA 2.388 58.556 56.100 0.114 0.000 0.943 313 R CB -1.011 29.374 30.300 0.141 0.000 0.850 313 R HN 0.377 nan 8.270 nan 0.000 0.433 314 A N 0.528 123.381 122.820 0.055 0.000 1.873 314 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 314 A C 2.508 180.124 177.584 0.053 0.000 1.193 314 A CA 2.392 54.463 52.037 0.056 0.000 0.629 314 A CB -1.455 17.568 19.000 0.038 0.000 0.826 314 A HN 0.603 nan 8.150 nan 0.000 0.447 315 A N -0.723 122.097 122.820 -0.001 0.000 1.873 315 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 315 A C 2.099 179.685 177.584 0.004 0.000 1.193 315 A CA 1.988 54.050 52.037 0.042 0.000 0.629 315 A CB -0.768 18.224 19.000 -0.014 0.000 0.826 315 A HN 0.785 nan 8.150 nan 0.000 0.447 316 L N 0.180 121.237 121.223 -0.277 0.000 2.353 316 L HA -0.134 4.206 4.340 -0.000 0.000 0.220 316 L C 2.073 178.980 176.870 0.063 0.000 1.133 316 L CA 1.944 56.628 54.840 -0.260 0.000 0.798 316 L CB -0.581 41.343 42.059 -0.225 0.000 0.922 316 L HN 0.539 nan 8.230 nan 0.000 0.445 317 E N -1.009 119.315 120.200 0.207 0.000 2.051 317 E HA -0.152 4.198 4.350 -0.000 0.000 0.189 317 E C 2.207 178.913 176.600 0.177 0.000 0.979 317 E CA 0.670 57.247 56.400 0.295 0.000 0.803 317 E CB -0.120 29.704 29.700 0.208 0.000 0.761 317 E HN 0.486 nan 8.360 nan 0.000 0.451 318 R N 0.840 121.422 120.500 0.136 0.000 2.094 318 R HA -0.151 4.189 4.340 -0.000 0.000 0.239 318 R C 2.580 178.894 176.300 0.023 0.000 1.137 318 R CA 1.235 57.408 56.100 0.121 0.000 0.943 318 R CB -0.575 29.865 30.300 0.235 0.000 0.850 318 R HN 0.176 nan 8.270 nan 0.000 0.433 319 L N -0.822 120.330 121.223 -0.118 0.000 1.989 319 L HA -0.242 4.098 4.340 -0.000 0.000 0.211 319 L C 2.354 179.074 176.870 -0.250 0.000 1.071 319 L CA 1.671 56.310 54.840 -0.336 0.000 0.749 319 L CB -0.649 41.042 42.059 -0.612 0.000 0.890 319 L HN 0.230 nan 8.230 nan 0.000 0.431 320 Y N -0.008 120.189 120.300 -0.172 0.000 2.352 320 Y HA -0.220 4.330 4.550 -0.000 0.000 0.292 320 Y C 2.782 178.663 175.900 -0.033 0.000 1.136 320 Y CA 1.376 59.406 58.100 -0.116 0.000 1.227 320 Y CB -0.257 38.141 38.460 -0.103 0.000 0.991 320 Y HN 0.186 nan 8.280 nan 0.000 0.545 321 T N -0.538 114.099 114.554 0.139 0.000 2.777 321 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 321 T C 2.149 176.876 174.700 0.044 0.000 1.040 321 T CA 1.145 63.301 62.100 0.094 0.000 1.141 321 T CB -0.453 68.463 68.868 0.080 0.000 0.868 321 T HN 0.428 nan 8.240 nan 0.000 0.444 322 A N 0.944 123.766 122.820 0.004 0.000 2.067 322 A HA 0.118 4.438 4.320 -0.000 0.000 0.219 322 A C 2.118 179.683 177.584 -0.032 0.000 1.158 322 A CA 0.926 52.948 52.037 -0.025 0.000 0.661 322 A CB -0.678 18.284 19.000 -0.064 0.000 0.801 322 A HN 0.488 nan 8.150 nan 0.000 0.452 323 L N -0.979 120.228 121.223 -0.026 0.000 2.509 323 L HA 0.065 4.405 4.340 -0.000 0.000 0.222 323 L C 1.438 178.324 176.870 0.027 0.000 1.123 323 L CA -0.159 54.670 54.840 -0.018 0.000 0.856 323 L CB -0.189 41.852 42.059 -0.030 0.000 0.985 323 L HN 0.377 nan 8.230 nan 0.000 0.456 324 R N 0.500 121.027 120.500 0.045 0.000 2.537 324 R HA 0.182 4.522 4.340 -0.000 0.000 0.280 324 R C 1.009 177.324 176.300 0.025 0.000 1.058 324 R CA 1.001 57.128 56.100 0.045 0.000 1.057 324 R CB 0.386 30.715 30.300 0.049 0.000 0.973 324 R HN 0.236 nan 8.270 nan 0.000 0.438 325 G N 2.464 111.277 108.800 0.023 0.000 2.179 325 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 325 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 325 G C -0.016 174.890 174.900 0.010 0.000 0.977 325 G CA 0.480 45.588 45.100 0.015 0.000 0.641 325 G HN 0.655 nan 8.290 nan 0.000 0.533 326 T N 0.845 115.404 114.554 0.010 0.000 2.889 326 T HA 0.473 4.823 4.350 -0.000 0.000 0.291 326 T C -0.329 174.374 174.700 0.005 0.000 0.995 326 T CA 0.101 62.202 62.100 0.003 0.000 1.092 326 T CB 1.774 70.639 68.868 -0.006 0.000 0.954 326 T HN 0.240 nan 8.240 nan 0.000 0.506 327 D N 1.549 121.950 120.400 0.002 0.000 2.347 327 D HA 0.358 4.998 4.640 -0.000 0.000 0.235 327 D C 1.001 177.301 176.300 -0.000 0.000 1.149 327 D CA -0.459 53.542 54.000 0.003 0.000 0.850 327 D CB 0.862 41.664 40.800 0.003 0.000 1.061 327 D HN 0.544 nan 8.370 nan 0.000 0.487 328 K N 2.332 122.732 120.400 0.001 0.000 2.211 328 K HA -0.100 4.220 4.320 -0.000 0.000 0.203 328 K C 1.897 178.494 176.600 -0.006 0.000 1.050 328 K CA 1.975 58.260 56.287 -0.004 0.000 0.945 328 K CB -1.509 30.992 32.500 0.001 0.000 0.732 328 K HN 0.691 nan 8.250 nan 0.000 0.451 329 T N 0.110 114.662 114.554 -0.002 0.000 3.007 329 T HA 0.252 4.601 4.350 -0.000 0.000 0.270 329 T C 1.067 175.764 174.700 -0.005 0.000 1.107 329 T CA 0.901 62.999 62.100 -0.003 0.000 1.118 329 T CB -0.469 68.399 68.868 -0.001 0.000 0.889 329 T HN 0.187 nan 8.240 nan 0.000 0.506 330 V N 2.103 122.014 119.914 -0.004 0.000 2.585 330 V HA 0.479 4.599 4.120 -0.000 0.000 0.296 330 V C 1.075 177.164 176.094 -0.009 0.000 1.035 330 V CA -1.130 61.168 62.300 -0.004 0.000 1.084 330 V CB 0.479 32.302 31.823 0.001 0.000 0.953 330 V HN 0.665 nan 8.190 nan 0.000 0.483 331 A N 7.891 130.706 122.820 -0.009 0.000 2.445 331 A HA 0.496 4.816 4.320 -0.000 0.000 0.242 331 A C -2.217 175.354 177.584 -0.021 0.000 1.075 331 A CA -1.091 50.934 52.037 -0.019 0.000 0.777 331 A CB -0.293 18.697 19.000 -0.017 0.000 1.013 331 A HN 0.720 nan 8.150 nan 0.000 0.493 332 P HA 0.396 nan 4.420 nan 0.000 0.268 332 P C -0.514 176.776 177.300 -0.016 0.000 1.205 332 P CA 0.716 63.768 63.100 -0.080 0.000 0.771 332 P CB 0.887 32.430 31.700 -0.261 0.000 0.858 333 A N 2.022 124.913 122.820 0.119 0.000 2.585 333 A HA 0.569 4.889 4.320 -0.000 0.000 0.299 333 A C 0.528 178.237 177.584 0.209 0.000 1.047 333 A CA 0.070 52.206 52.037 0.165 0.000 0.723 333 A CB 0.435 19.481 19.000 0.077 0.000 1.275 333 A HN 0.778 nan 8.150 nan 0.000 0.408 334 G N 0.219 109.136 108.800 0.195 0.000 2.199 334 G HA2 0.024 3.984 3.960 -0.000 0.000 0.254 334 G HA3 0.024 3.984 3.960 -0.000 0.000 0.254 334 G C 1.273 176.233 174.900 0.099 0.000 0.982 334 G CA 1.187 46.364 45.100 0.127 0.000 0.632 334 G HN 2.270 nan 8.290 nan 0.000 0.529 335 G N -0.246 108.555 108.800 0.001 0.000 3.337 335 G HA2 0.463 4.423 3.960 -0.000 0.000 0.246 335 G HA3 0.463 4.423 3.960 -0.000 0.000 0.246 335 G C 0.939 175.664 174.900 -0.290 0.000 1.131 335 G CA 1.049 46.011 45.100 -0.229 0.000 0.773 335 G HN 0.401 nan 8.290 nan 0.000 0.544 336 E N 1.510 121.674 120.200 -0.061 0.000 2.108 336 E HA -0.238 4.112 4.350 -0.000 0.000 0.203 336 E C 2.736 179.331 176.600 -0.008 0.000 1.022 336 E CA 1.735 58.164 56.400 0.047 0.000 0.823 336 E CB -0.304 29.438 29.700 0.070 0.000 0.744 336 E HN 0.383 nan 8.360 nan 0.000 0.456 337 A N -0.319 122.444 122.820 -0.096 0.000 1.902 337 A HA -0.167 4.152 4.320 -0.000 0.000 0.217 337 A C 2.096 179.557 177.584 -0.205 0.000 1.181 337 A CA 1.474 53.394 52.037 -0.194 0.000 0.623 337 A CB -0.856 17.934 19.000 -0.350 0.000 0.818 337 A HN 0.275 nan 8.150 nan 0.000 0.443 338 F N -0.337 119.579 119.950 -0.057 0.000 2.146 338 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 338 F C 2.367 178.196 175.800 0.048 0.000 1.096 338 F CA 1.553 59.539 58.000 -0.024 0.000 1.275 338 F CB -0.293 38.650 39.000 -0.096 0.000 1.008 338 F HN 0.351 nan 8.300 nan 0.000 0.480 339 E N 0.659 120.968 120.200 0.182 0.000 2.038 339 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 339 E C 2.349 179.126 176.600 0.295 0.000 1.000 339 E CA 1.245 57.807 56.400 0.270 0.000 0.803 339 E CB -0.239 29.651 29.700 0.316 0.000 0.750 339 E HN 0.310 nan 8.360 nan 0.000 0.448 340 A N 1.165 124.094 122.820 0.181 0.000 1.940 340 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 340 A C 2.159 179.835 177.584 0.154 0.000 1.176 340 A CA 1.597 53.722 52.037 0.147 0.000 0.631 340 A CB -0.499 18.544 19.000 0.071 0.000 0.814 340 A HN 0.201 nan 8.150 nan 0.000 0.446 341 R N -2.189 118.400 120.500 0.149 0.000 2.073 341 R HA -0.062 4.278 4.340 -0.000 0.000 0.229 341 R C 2.043 178.453 176.300 0.184 0.000 1.120 341 R CA 1.368 57.548 56.100 0.134 0.000 0.967 341 R CB -0.576 29.795 30.300 0.118 0.000 0.862 341 R HN 0.599 nan 8.270 nan 0.000 0.436 342 F N 1.945 121.972 119.950 0.128 0.000 2.069 342 F HA -0.220 4.306 4.527 -0.000 0.000 0.298 342 F C 2.156 178.031 175.800 0.125 0.000 1.113 342 F CA 1.540 59.612 58.000 0.121 0.000 1.214 342 F CB -0.263 38.827 39.000 0.150 0.000 0.978 342 F HN -0.126 nan 8.300 nan 0.000 0.474 343 I N 0.092 120.910 120.570 0.413 0.000 2.208 343 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 343 I C 2.533 178.737 176.117 0.144 0.000 1.097 343 I CA 1.784 63.306 61.300 0.370 0.000 1.363 343 I CB -0.672 37.556 38.000 0.380 0.000 1.051 343 I HN 0.292 nan 8.210 nan 0.000 0.413 344 E N 0.960 121.215 120.200 0.092 0.000 2.085 344 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 344 E C 2.243 178.815 176.600 -0.046 0.000 0.994 344 E CA 1.531 57.949 56.400 0.030 0.000 0.801 344 E CB 0.046 29.765 29.700 0.032 0.000 0.743 344 E HN 0.517 nan 8.360 nan 0.000 0.453 345 A N 0.934 123.690 122.820 -0.106 0.000 1.854 345 A HA -0.146 4.174 4.320 -0.000 0.000 0.214 345 A C 2.115 179.521 177.584 -0.297 0.000 1.192 345 A CA 1.319 53.247 52.037 -0.181 0.000 0.611 345 A CB -0.369 18.508 19.000 -0.206 0.000 0.832 345 A HN 0.192 nan 8.150 nan 0.000 0.442 346 M N 0.156 119.452 119.600 -0.506 0.000 2.267 346 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 346 M C 1.107 177.039 176.300 -0.614 0.000 1.063 346 M CA 1.242 56.063 55.300 -0.798 0.000 1.090 346 M CB -1.503 30.149 32.600 -1.580 0.000 1.392 346 M HN 0.310 nan 8.290 nan 0.000 0.422 347 D N 0.346 120.605 120.400 -0.235 0.000 2.269 347 D HA -0.096 4.544 4.640 -0.000 0.000 0.208 347 D C 0.437 176.633 176.300 -0.172 0.000 0.963 347 D CA 0.830 54.775 54.000 -0.092 0.000 0.864 347 D CB -0.227 40.599 40.800 0.044 0.000 0.936 347 D HN 0.321 nan 8.370 nan 0.000 0.505 348 D N 0.535 120.838 120.400 -0.161 0.000 2.713 348 D HA 0.056 4.696 4.640 -0.000 0.000 0.229 348 D C -0.608 175.653 176.300 -0.065 0.000 1.136 348 D CA -0.156 53.788 54.000 -0.093 0.000 1.010 348 D CB -0.436 40.324 40.800 -0.067 0.000 1.084 348 D HN -0.145 nan 8.370 nan 0.000 0.495 349 D N 2.263 122.590 120.400 -0.122 0.000 2.723 349 D HA -0.278 4.362 4.640 -0.000 0.000 0.236 349 D C -0.588 175.867 176.300 0.258 0.000 1.138 349 D CA 0.468 54.518 54.000 0.084 0.000 0.676 349 D CB -1.730 39.269 40.800 0.332 0.000 1.069 349 D HN 0.426 nan 8.370 nan 0.000 0.430 350 F N -2.240 117.692 119.950 -0.029 0.000 2.866 350 F HA -0.286 4.241 4.527 -0.000 0.000 0.254 350 F C 0.982 176.701 175.800 -0.135 0.000 1.009 350 F CA 0.478 58.346 58.000 -0.219 0.000 0.907 350 F CB -1.830 36.968 39.000 -0.336 0.000 0.859 350 F HN 0.275 nan 8.300 nan 0.000 0.842 351 N N 1.500 120.190 118.700 -0.016 0.000 2.744 351 N HA 0.015 4.755 4.740 -0.000 0.000 0.290 351 N C 1.398 176.819 175.510 -0.147 0.000 1.206 351 N CA 0.823 53.885 53.050 0.020 0.000 1.119 351 N CB 0.494 38.958 38.487 -0.038 0.000 1.449 351 N HN 0.540 nan 8.380 nan 0.000 0.514 352 T N 0.293 114.727 114.554 -0.200 0.000 2.788 352 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 352 T C -0.958 173.448 174.700 -0.490 0.000 1.044 352 T CA 0.688 62.566 62.100 -0.369 0.000 1.139 352 T CB -0.908 67.688 68.868 -0.453 0.000 0.867 352 T HN 0.267 nan 8.240 nan 0.000 0.454 353 P HA -0.034 nan 4.420 nan 0.000 0.215 353 P C 1.601 178.843 177.300 -0.096 0.000 1.153 353 P CA 1.185 64.093 63.100 -0.320 0.000 0.853 353 P CB -0.089 31.500 31.700 -0.185 0.000 0.788 354 E N -0.251 119.896 120.200 -0.089 0.000 2.106 354 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 354 E C 1.965 178.566 176.600 0.001 0.000 0.984 354 E CA 1.351 57.732 56.400 -0.033 0.000 0.806 354 E CB -1.093 28.569 29.700 -0.064 0.000 0.750 354 E HN 0.044 nan 8.360 nan 0.000 0.458 355 A N -0.539 122.235 122.820 -0.078 0.000 1.969 355 A HA -0.150 4.169 4.320 -0.000 0.000 0.218 355 A C 1.827 179.570 177.584 0.264 0.000 1.169 355 A CA 1.100 53.096 52.037 -0.068 0.000 0.635 355 A CB -0.731 18.034 19.000 -0.391 0.000 0.810 355 A HN 0.304 nan 8.150 nan 0.000 0.445 356 Y N 0.689 121.026 120.300 0.062 0.000 2.181 356 Y HA -0.130 4.420 4.550 -0.000 0.000 0.288 356 Y C 3.002 179.095 175.900 0.322 0.000 1.146 356 Y CA 0.743 58.965 58.100 0.204 0.000 1.164 356 Y CB -0.953 37.626 38.460 0.197 0.000 0.982 356 Y HN 0.301 nan 8.280 nan 0.000 0.515 357 S N -0.490 115.430 115.700 0.367 0.000 2.370 357 S HA -0.170 4.300 4.470 -0.000 0.000 0.226 357 S C 2.339 177.109 174.600 0.284 0.000 1.033 357 S CA 1.485 59.852 58.200 0.278 0.000 1.011 357 S CB -0.673 62.623 63.200 0.160 0.000 0.852 357 S HN 0.225 nan 8.310 nan 0.000 0.457 358 V N 2.165 122.239 119.914 0.267 0.000 2.295 358 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 358 V C 2.206 178.437 176.094 0.228 0.000 1.049 358 V CA 1.462 63.942 62.300 0.301 0.000 1.024 358 V CB -0.775 31.250 31.823 0.336 0.000 0.648 358 V HN 0.417 nan 8.190 nan 0.000 0.447 359 L N -1.259 120.072 121.223 0.179 0.000 1.989 359 L HA -0.194 4.145 4.340 -0.000 0.000 0.211 359 L C 2.494 179.269 176.870 -0.158 0.000 1.071 359 L CA 1.970 56.778 54.840 -0.053 0.000 0.749 359 L CB -0.701 41.273 42.059 -0.141 0.000 0.890 359 L HN 0.252 nan 8.230 nan 0.000 0.431 360 F N 0.343 120.282 119.950 -0.019 0.000 2.171 360 F HA -0.259 4.268 4.527 -0.000 0.000 0.300 360 F C 2.405 178.186 175.800 -0.031 0.000 1.090 360 F CA 1.744 59.725 58.000 -0.031 0.000 1.293 360 F CB -0.408 38.601 39.000 0.014 0.000 1.013 360 F HN 0.190 nan 8.300 nan 0.000 0.486 361 D N 0.013 120.534 120.400 0.201 0.000 2.144 361 D HA -0.215 4.425 4.640 -0.000 0.000 0.200 361 D C 2.224 178.525 176.300 0.001 0.000 0.978 361 D CA 1.128 55.237 54.000 0.181 0.000 0.833 361 D CB -0.213 40.769 40.800 0.303 0.000 0.961 361 D HN 0.262 nan 8.370 nan 0.000 0.470 362 M N -0.403 118.986 119.600 -0.351 0.000 2.175 362 M HA -0.062 4.417 4.480 -0.000 0.000 0.264 362 M C 1.988 177.978 176.300 -0.517 0.000 1.063 362 M CA 1.472 56.123 55.300 -1.082 0.000 1.119 362 M CB 0.038 31.873 32.600 -1.275 0.000 1.377 362 M HN 0.086 nan 8.290 nan 0.000 0.415 363 A N 0.591 123.223 122.820 -0.314 0.000 1.898 363 A HA -0.166 4.153 4.320 -0.000 0.000 0.216 363 A C 2.072 179.586 177.584 -0.115 0.000 1.181 363 A CA 1.611 53.515 52.037 -0.221 0.000 0.620 363 A CB -0.620 18.239 19.000 -0.235 0.000 0.819 363 A HN 0.541 nan 8.150 nan 0.000 0.442 364 R N -0.747 119.725 120.500 -0.046 0.000 2.091 364 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 364 R C 2.270 178.569 176.300 -0.002 0.000 1.136 364 R CA 1.631 57.737 56.100 0.010 0.000 0.959 364 R CB -0.236 30.101 30.300 0.061 0.000 0.856 364 R HN 0.640 nan 8.270 nan 0.000 0.437 365 E N 0.565 120.753 120.200 -0.019 0.000 2.110 365 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 365 E C 1.722 178.311 176.600 -0.019 0.000 0.988 365 E CA 1.274 57.685 56.400 0.018 0.000 0.804 365 E CB -0.103 29.648 29.700 0.085 0.000 0.745 365 E HN 0.076 nan 8.360 nan 0.000 0.458 366 V N 1.642 121.507 119.914 -0.082 0.000 2.594 366 V HA -0.259 3.861 4.120 -0.000 0.000 0.253 366 V C 1.970 178.046 176.094 -0.030 0.000 1.069 366 V CA 1.789 64.050 62.300 -0.065 0.000 1.082 366 V CB -0.744 31.017 31.823 -0.103 0.000 0.680 366 V HN 0.317 nan 8.190 nan 0.000 0.469 367 N N 1.034 119.721 118.700 -0.022 0.000 2.039 367 N HA -0.184 4.556 4.740 -0.000 0.000 0.193 367 N C 2.199 177.713 175.510 0.007 0.000 1.044 367 N CA 2.274 55.322 53.050 -0.004 0.000 0.847 367 N CB -0.547 37.944 38.487 0.005 0.000 1.030 367 N HN 0.539 nan 8.380 nan 0.000 0.422 368 R N 1.605 122.114 120.500 0.015 0.000 2.105 368 R HA -0.011 4.329 4.340 -0.000 0.000 0.239 368 R C 2.496 178.807 176.300 0.018 0.000 1.135 368 R CA 1.326 57.438 56.100 0.020 0.000 0.967 368 R CB -1.692 28.625 30.300 0.029 0.000 0.861 368 R HN 0.290 nan 8.270 nan 0.000 0.442 369 L N 0.286 121.519 121.223 0.016 0.000 2.093 369 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 369 L C 2.674 179.550 176.870 0.011 0.000 1.085 369 L CA 1.454 56.304 54.840 0.016 0.000 0.755 369 L CB -0.363 41.706 42.059 0.016 0.000 0.904 369 L HN 0.379 nan 8.230 nan 0.000 0.435 370 K N 0.443 120.846 120.400 0.006 0.000 2.074 370 K HA -0.178 4.141 4.320 -0.000 0.000 0.209 370 K C 2.080 178.685 176.600 0.008 0.000 1.048 370 K CA 1.685 57.975 56.287 0.005 0.000 0.926 370 K CB -0.266 32.236 32.500 0.003 0.000 0.713 370 K HN 0.309 nan 8.250 nan 0.000 0.444 371 A N 0.877 123.703 122.820 0.010 0.000 2.123 371 A HA -0.046 4.274 4.320 -0.000 0.000 0.214 371 A C 2.059 179.650 177.584 0.012 0.000 1.152 371 A CA 1.628 53.672 52.037 0.011 0.000 0.728 371 A CB -0.256 18.751 19.000 0.012 0.000 0.814 371 A HN 0.465 nan 8.150 nan 0.000 0.464 372 E N -1.437 118.771 120.200 0.013 0.000 2.330 372 E HA 0.368 4.718 4.350 -0.000 0.000 0.200 372 E C 0.514 177.122 176.600 0.013 0.000 0.922 372 E CA 1.059 57.468 56.400 0.014 0.000 0.935 372 E CB -0.228 29.481 29.700 0.016 0.000 0.917 372 E HN 0.943 nan 8.360 nan 0.000 0.491 373 D N 0.033 120.441 120.400 0.014 0.000 2.826 373 D HA 0.461 5.101 4.640 -0.000 0.000 0.239 373 D C 1.015 177.323 176.300 0.013 0.000 1.329 373 D CA -0.018 53.990 54.000 0.013 0.000 0.854 373 D CB -0.453 40.357 40.800 0.016 0.000 1.494 373 D HN 0.003 nan 8.370 nan 0.000 0.540 374 M N 0.670 120.276 119.600 0.010 0.000 2.124 374 M HA -0.252 4.228 4.480 -0.000 0.000 0.253 374 M C 2.903 179.209 176.300 0.010 0.000 1.077 374 M CA 2.617 57.922 55.300 0.009 0.000 1.085 374 M CB -1.399 31.205 32.600 0.008 0.000 1.320 374 M HN 0.878 nan 8.290 nan 0.000 0.404 375 A N -0.123 122.704 122.820 0.011 0.000 1.915 375 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 375 A C 2.411 180.004 177.584 0.016 0.000 1.198 375 A CA 3.152 55.196 52.037 0.013 0.000 0.647 375 A CB -1.128 17.879 19.000 0.013 0.000 0.825 375 A HN 0.585 nan 8.150 nan 0.000 0.456 376 A N -0.679 122.153 122.820 0.019 0.000 1.898 376 A HA 0.235 4.555 4.320 -0.000 0.000 0.216 376 A C 2.537 180.133 177.584 0.021 0.000 1.181 376 A CA 2.038 54.091 52.037 0.025 0.000 0.620 376 A CB -1.073 17.944 19.000 0.028 0.000 0.819 376 A HN 1.206 nan 8.150 nan 0.000 0.442 377 A N 0.556 123.383 122.820 0.013 0.000 1.940 377 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 377 A C 1.914 179.498 177.584 -0.001 0.000 1.176 377 A CA 1.815 53.853 52.037 0.002 0.000 0.631 377 A CB -0.662 18.337 19.000 -0.000 0.000 0.814 377 A HN 0.576 nan 8.150 nan 0.000 0.446 378 N N 0.585 119.288 118.700 0.005 0.000 2.084 378 N HA -0.128 4.612 4.740 -0.000 0.000 0.190 378 N C 1.903 177.419 175.510 0.009 0.000 1.030 378 N CA 1.724 54.777 53.050 0.004 0.000 0.849 378 N CB -0.640 37.851 38.487 0.006 0.000 1.012 378 N HN 0.477 nan 8.380 nan 0.000 0.423 379 A N 0.663 123.495 122.820 0.021 0.000 1.969 379 A HA -0.042 4.277 4.320 -0.000 0.000 0.218 379 A C 2.257 179.880 177.584 0.064 0.000 1.169 379 A CA 1.185 53.245 52.037 0.038 0.000 0.635 379 A CB -0.340 18.688 19.000 0.047 0.000 0.810 379 A HN 0.184 nan 8.150 nan 0.000 0.445 380 M N -0.013 119.614 119.600 0.045 0.000 2.193 380 M HA 0.142 4.622 4.480 -0.000 0.000 0.265 380 M C 2.148 178.439 176.300 -0.014 0.000 1.071 380 M CA 1.566 56.885 55.300 0.031 0.000 1.140 380 M CB -0.581 32.019 32.600 -0.001 0.000 1.369 380 M HN 0.331 nan 8.290 nan 0.000 0.423 381 A N -1.331 121.470 122.820 -0.033 0.000 1.933 381 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 381 A C 2.332 179.886 177.584 -0.050 0.000 1.175 381 A CA 2.130 54.129 52.037 -0.064 0.000 0.628 381 A CB -1.286 17.684 19.000 -0.051 0.000 0.814 381 A HN 0.576 nan 8.150 nan 0.000 0.444 382 S N -1.582 114.108 115.700 -0.016 0.000 2.368 382 S HA -0.205 4.265 4.470 -0.000 0.000 0.224 382 S C 2.106 176.704 174.600 -0.003 0.000 1.029 382 S CA 1.400 59.589 58.200 -0.018 0.000 0.988 382 S CB -0.562 62.630 63.200 -0.013 0.000 0.838 382 S HN 0.720 nan 8.310 nan 0.000 0.462 383 H N 0.865 119.898 119.070 -0.062 0.000 2.421 383 H HA -0.022 4.534 4.556 -0.000 0.000 0.298 383 H C 2.107 177.363 175.328 -0.120 0.000 1.087 383 H CA 1.627 57.640 56.048 -0.058 0.000 1.330 383 H CB -0.567 29.186 29.762 -0.015 0.000 1.388 383 H HN 0.427 nan 8.280 nan 0.000 0.526 384 L N 1.154 122.380 121.223 0.005 0.000 1.994 384 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 384 L C 2.899 179.665 176.870 -0.174 0.000 1.071 384 L CA 2.727 57.479 54.840 -0.147 0.000 0.745 384 L CB -1.199 40.727 42.059 -0.222 0.000 0.892 384 L HN 0.230 nan 8.230 nan 0.000 0.431 385 R N 0.612 121.025 120.500 -0.146 0.000 2.117 385 R HA -0.229 4.111 4.340 -0.000 0.000 0.243 385 R C 2.406 178.610 176.300 -0.159 0.000 1.143 385 R CA 2.114 58.119 56.100 -0.158 0.000 0.968 385 R CB -1.562 28.672 30.300 -0.111 0.000 0.863 385 R HN 0.685 nan 8.270 nan 0.000 0.444 386 K N 0.270 120.593 120.400 -0.128 0.000 2.057 386 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 386 K C 2.224 178.660 176.600 -0.273 0.000 1.049 386 K CA 1.716 57.919 56.287 -0.139 0.000 0.931 386 K CB -0.272 32.167 32.500 -0.102 0.000 0.714 386 K HN 0.469 nan 8.250 nan 0.000 0.440 387 L N 1.007 122.022 121.223 -0.347 0.000 2.072 387 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 387 L C 2.657 179.101 176.870 -0.709 0.000 1.079 387 L CA 1.371 55.750 54.840 -0.769 0.000 0.752 387 L CB -0.631 40.924 42.059 -0.840 0.000 0.906 387 L HN 0.303 nan 8.230 nan 0.000 0.436 388 S N 0.394 115.851 115.700 -0.406 0.000 2.423 388 S HA -0.107 4.363 4.470 -0.000 0.000 0.231 388 S C 2.141 176.630 174.600 -0.185 0.000 1.014 388 S CA 0.744 58.793 58.200 -0.252 0.000 0.965 388 S CB -0.391 62.652 63.200 -0.263 0.000 0.785 388 S HN 0.340 nan 8.310 nan 0.000 0.495 389 A N 1.483 124.180 122.820 -0.206 0.000 1.972 389 A HA 0.087 4.407 4.320 -0.000 0.000 0.219 389 A C 2.275 179.789 177.584 -0.116 0.000 1.169 389 A CA 1.447 53.403 52.037 -0.135 0.000 0.635 389 A CB -0.961 17.968 19.000 -0.118 0.000 0.810 389 A HN 0.467 nan 8.150 nan 0.000 0.446 390 V N -0.323 119.468 119.914 -0.204 0.000 2.759 390 V HA -0.146 3.973 4.120 -0.000 0.000 0.256 390 V C 2.005 178.112 176.094 0.022 0.000 1.080 390 V CA 1.526 63.745 62.300 -0.134 0.000 1.101 390 V CB -0.552 31.072 31.823 -0.332 0.000 0.698 390 V HN 0.572 nan 8.190 nan 0.000 0.477 391 L N -0.083 121.161 121.223 0.034 0.000 2.640 391 L HA 0.397 4.737 4.340 -0.000 0.000 0.230 391 L C 1.595 178.484 176.870 0.031 0.000 1.123 391 L CA 0.694 55.573 54.840 0.065 0.000 0.900 391 L CB 0.005 42.146 42.059 0.136 0.000 1.146 391 L HN 0.481 nan 8.230 nan 0.000 0.484 392 G N 1.146 109.949 108.800 0.004 0.000 2.160 392 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 392 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 392 G C -0.132 174.774 174.900 0.010 0.000 1.022 392 G CA 0.049 45.156 45.100 0.012 0.000 0.741 392 G HN 0.224 nan 8.290 nan 0.000 0.508 393 L N -0.724 120.478 121.223 -0.034 0.000 2.313 393 L HA 0.709 5.049 4.340 -0.000 0.000 0.268 393 L C 1.446 178.211 176.870 -0.175 0.000 1.010 393 L CA -1.312 53.480 54.840 -0.080 0.000 0.814 393 L CB 1.499 43.494 42.059 -0.107 0.000 1.304 393 L HN 0.184 nan 8.230 nan 0.000 0.441 394 L N 0.646 121.694 121.223 -0.292 0.000 3.660 394 L HA -0.228 4.112 4.340 -0.000 0.000 0.440 394 L C 0.603 177.408 176.870 -0.109 0.000 1.262 394 L CA 0.291 54.840 54.840 -0.485 0.000 0.837 394 L CB -1.486 40.181 42.059 -0.653 0.000 1.689 394 L HN 0.800 nan 8.230 nan 0.000 0.890 395 E N -0.649 119.584 120.200 0.054 0.000 2.476 395 E HA 0.061 4.411 4.350 -0.000 0.000 0.199 395 E C 0.607 177.273 176.600 0.111 0.000 1.021 395 E CA -0.008 56.426 56.400 0.058 0.000 0.907 395 E CB 0.336 30.060 29.700 0.039 0.000 0.974 395 E HN 0.682 nan 8.360 nan 0.000 0.489 396 Q N 0.593 120.515 119.800 0.204 0.000 2.180 396 Q HA 0.439 4.779 4.340 -0.000 0.000 0.241 396 Q C 0.204 176.286 176.000 0.136 0.000 0.970 396 Q CA -0.376 55.502 55.803 0.125 0.000 0.919 396 Q CB 0.241 29.006 28.738 0.045 0.000 1.222 396 Q HN 0.037 nan 8.270 nan 0.000 0.482 397 E N 1.122 121.354 120.200 0.054 0.000 2.344 397 E HA 0.090 4.440 4.350 -0.000 0.000 0.270 397 E C -2.246 174.361 176.600 0.012 0.000 1.021 397 E CA -1.630 54.799 56.400 0.049 0.000 0.887 397 E CB -0.344 29.369 29.700 0.023 0.000 0.997 397 E HN 0.413 nan 8.360 nan 0.000 0.429 398 P HA -0.202 nan 4.420 nan 0.000 0.216 398 P C 1.753 179.053 177.300 -0.001 0.000 1.154 398 P CA 2.622 65.775 63.100 0.090 0.000 0.865 398 P CB 0.234 32.034 31.700 0.166 0.000 0.789 399 E N 0.051 120.257 120.200 0.010 0.000 2.021 399 E HA -0.258 4.092 4.350 -0.000 0.000 0.200 399 E C 2.132 178.713 176.600 -0.032 0.000 1.015 399 E CA 1.974 58.372 56.400 -0.004 0.000 0.824 399 E CB -1.720 27.980 29.700 -0.001 0.000 0.762 399 E HN 0.233 nan 8.360 nan 0.000 0.454 400 A N 0.110 122.909 122.820 -0.035 0.000 1.873 400 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 400 A C 2.240 179.780 177.584 -0.074 0.000 1.269 400 A CA 2.569 54.579 52.037 -0.045 0.000 0.671 400 A CB -1.153 17.831 19.000 -0.026 0.000 0.842 400 A HN 0.825 nan 8.150 nan 0.000 0.460 401 F N 0.455 120.231 119.950 -0.291 0.000 2.032 401 F HA -0.161 4.366 4.527 -0.000 0.000 0.297 401 F C 1.144 176.811 175.800 -0.221 0.000 1.125 401 F CA 1.575 59.361 58.000 -0.356 0.000 1.202 401 F CB -0.721 37.779 39.000 -0.833 0.000 0.958 401 F HN 0.215 nan 8.300 nan 0.000 0.491 402 L N 0.000 121.149 121.223 -0.123 0.000 2.949 402 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 402 L CA 0.000 54.761 54.840 -0.132 0.000 0.813 402 L CB 0.000 42.066 42.059 0.012 0.000 0.961 402 L HN 0.000 nan 8.230 nan 0.000 0.502