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 1dt3_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVSQDLFNQF NLFAQYSAAA YcGKNNDAPA GTNITcTGNA cPEVEKADAT DATA SEQUENCE FLYSFEDSGV GDVTGFLALD NTNKLIVLSF RGSRSIENWI GNLNFDLKEI DATA SEQUENCE NDICSGCRGH DGFTSSWRSV ADTLRQKVED AVREHPDYRV VFTGHSLGGA DATA SEQUENCE LATVAGADLR GNGYDIDVFS YGAPRVGNRA FAEFLTVQTG GTLYRITHTN DATA SEQUENCE DIVPRLPPRE FGYSHSSPEY WIKSGTLVPV TRNDIVKIEG IDATGGNNQP DATA SEQUENCE NIPDIPAHLW YFGLIGTcL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.701 176.600 0.168 0.000 1.382 1 E CA 0.000 56.473 56.400 0.121 0.000 0.976 1 E CB 0.000 29.767 29.700 0.111 0.000 0.812 2 V N 0.197 120.206 119.914 0.159 0.000 3.040 2 V HA 0.884 5.004 4.120 -0.000 0.000 0.312 2 V C 0.054 176.188 176.094 0.066 0.000 1.115 2 V CA -0.519 61.871 62.300 0.150 0.000 0.998 2 V CB 1.886 33.808 31.823 0.166 0.000 1.042 2 V HN 0.396 nan 8.190 nan 0.000 0.433 3 S N 0.918 116.629 115.700 0.017 0.000 2.614 3 S HA 0.251 4.721 4.470 -0.000 0.000 0.265 3 S C 0.884 175.485 174.600 0.002 0.000 1.303 3 S CA 0.535 58.734 58.200 -0.001 0.000 1.000 3 S CB 1.323 64.516 63.200 -0.013 0.000 0.935 3 S HN 1.011 nan 8.310 nan 0.000 0.551 4 Q N 0.943 120.740 119.800 -0.006 0.000 2.061 4 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 4 Q C 1.567 177.589 176.000 0.035 0.000 0.984 4 Q CA 2.529 58.340 55.803 0.014 0.000 0.846 4 Q CB -0.880 27.847 28.738 -0.019 0.000 0.902 4 Q HN 0.979 nan 8.270 nan 0.000 0.421 5 D N -1.082 119.309 120.400 -0.016 0.000 2.087 5 D HA -0.192 4.448 4.640 -0.000 0.000 0.192 5 D C 1.707 177.940 176.300 -0.111 0.000 0.993 5 D CA 1.373 55.346 54.000 -0.045 0.000 0.828 5 D CB -0.351 40.425 40.800 -0.039 0.000 0.968 5 D HN 0.307 nan 8.370 nan 0.000 0.448 6 L N -0.305 120.806 121.223 -0.187 0.000 2.079 6 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 6 L C 2.101 178.624 176.870 -0.578 0.000 1.081 6 L CA 1.542 56.101 54.840 -0.468 0.000 0.752 6 L CB -1.048 40.645 42.059 -0.610 0.000 0.896 6 L HN 0.253 nan 8.230 nan 0.000 0.433 7 F N 0.138 119.853 119.950 -0.392 0.000 2.134 7 F HA -0.262 4.265 4.527 -0.000 0.000 0.299 7 F C 2.251 177.916 175.800 -0.226 0.000 1.097 7 F CA 1.771 59.641 58.000 -0.216 0.000 1.264 7 F CB -0.359 38.616 39.000 -0.042 0.000 1.001 7 F HN 0.213 nan 8.300 nan 0.000 0.479 8 N N 0.818 119.456 118.700 -0.104 0.000 2.061 8 N HA -0.239 4.501 4.740 -0.000 0.000 0.193 8 N C 1.724 177.008 175.510 -0.377 0.000 1.030 8 N CA 2.131 55.047 53.050 -0.222 0.000 0.856 8 N CB -0.695 37.739 38.487 -0.089 0.000 1.023 8 N HN 0.593 nan 8.380 nan 0.000 0.424 9 Q N -0.721 118.896 119.800 -0.304 0.000 2.123 9 Q HA 0.012 4.352 4.340 -0.000 0.000 0.199 9 Q C 1.524 177.416 176.000 -0.179 0.000 0.966 9 Q CA 0.646 56.279 55.803 -0.283 0.000 0.845 9 Q CB -0.190 28.520 28.738 -0.046 0.000 0.907 9 Q HN 0.235 nan 8.270 nan 0.000 0.439 10 F N 2.083 121.853 119.950 -0.300 0.000 2.095 10 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 10 F C 2.150 177.543 175.800 -0.678 0.000 1.104 10 F CA 1.256 59.112 58.000 -0.239 0.000 1.232 10 F CB -1.025 37.880 39.000 -0.158 0.000 0.987 10 F HN 0.182 nan 8.300 nan 0.000 0.475 11 N N 0.488 118.580 118.700 -1.014 0.000 2.166 11 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 11 N C 1.712 176.804 175.510 -0.696 0.000 1.019 11 N CA 0.705 53.065 53.050 -1.151 0.000 0.856 11 N CB -0.275 37.516 38.487 -1.160 0.000 0.993 11 N HN 0.199 nan 8.380 nan 0.000 0.426 12 L N -0.895 119.940 121.223 -0.646 0.000 2.240 12 L HA 0.191 4.531 4.340 -0.000 0.000 0.211 12 L C 0.987 177.483 176.870 -0.623 0.000 1.106 12 L CA 1.371 55.821 54.840 -0.651 0.000 0.793 12 L CB -0.465 41.142 42.059 -0.753 0.000 0.927 12 L HN 0.076 nan 8.230 nan 0.000 0.446 13 F N -0.782 119.014 119.950 -0.256 0.000 2.743 13 F HA 0.252 4.779 4.527 -0.000 0.000 0.297 13 F C 2.342 177.969 175.800 -0.289 0.000 1.131 13 F CA 0.520 58.433 58.000 -0.144 0.000 1.426 13 F CB -1.007 37.812 39.000 -0.302 0.000 1.116 13 F HN 0.131 nan 8.300 nan 0.000 0.583 14 A N -0.240 122.265 122.820 -0.526 0.000 1.968 14 A HA -0.141 4.178 4.320 -0.000 0.000 0.217 14 A C 2.102 179.418 177.584 -0.448 0.000 1.169 14 A CA 1.155 52.651 52.037 -0.902 0.000 0.638 14 A CB -0.461 18.082 19.000 -0.761 0.000 0.812 14 A HN 0.400 nan 8.150 nan 0.000 0.446 15 Q N -1.878 117.714 119.800 -0.347 0.000 2.137 15 Q HA -0.084 4.256 4.340 -0.000 0.000 0.198 15 Q C 1.737 177.641 176.000 -0.159 0.000 0.960 15 Q CA 1.235 56.873 55.803 -0.276 0.000 0.847 15 Q CB -0.249 28.284 28.738 -0.341 0.000 0.915 15 Q HN 0.791 nan 8.270 nan 0.000 0.448 16 Y N 0.612 120.843 120.300 -0.116 0.000 2.224 16 Y HA -0.182 4.368 4.550 -0.000 0.000 0.289 16 Y C 2.602 178.541 175.900 0.064 0.000 1.146 16 Y CA 1.298 59.434 58.100 0.060 0.000 1.182 16 Y CB 0.018 38.544 38.460 0.111 0.000 0.983 16 Y HN 0.019 nan 8.280 nan 0.000 0.524 17 S N -0.568 115.203 115.700 0.118 0.000 2.402 17 S HA -0.151 4.319 4.470 -0.000 0.000 0.229 17 S C 2.280 176.935 174.600 0.091 0.000 1.021 17 S CA 0.825 59.068 58.200 0.072 0.000 0.974 17 S CB -0.473 62.744 63.200 0.028 0.000 0.800 17 S HN 0.510 nan 8.310 nan 0.000 0.484 18 A N 1.542 124.369 122.820 0.011 0.000 1.930 18 A HA 0.179 4.499 4.320 -0.000 0.000 0.217 18 A C 2.320 179.982 177.584 0.131 0.000 1.175 18 A CA 1.500 53.568 52.037 0.052 0.000 0.627 18 A CB -0.983 17.958 19.000 -0.097 0.000 0.815 18 A HN 0.498 nan 8.150 nan 0.000 0.443 19 A N -0.094 122.786 122.820 0.099 0.000 2.024 19 A HA 0.145 4.465 4.320 -0.000 0.000 0.220 19 A C 2.379 180.103 177.584 0.233 0.000 1.164 19 A CA 1.878 53.982 52.037 0.111 0.000 0.643 19 A CB -0.817 18.224 19.000 0.068 0.000 0.806 19 A HN 1.042 nan 8.150 nan 0.000 0.451 20 A N -1.336 121.662 122.820 0.295 0.000 1.972 20 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 20 A C 1.965 179.529 177.584 -0.033 0.000 1.169 20 A CA 1.504 53.625 52.037 0.140 0.000 0.635 20 A CB -0.638 18.277 19.000 -0.140 0.000 0.810 20 A HN 0.673 nan 8.150 nan 0.000 0.446 21 Y N -2.305 118.022 120.300 0.044 0.000 2.436 21 Y HA 0.082 4.632 4.550 -0.000 0.000 0.288 21 Y C 1.386 177.287 175.900 0.001 0.000 1.112 21 Y CA 0.203 58.311 58.100 0.013 0.000 1.220 21 Y CB 0.011 38.469 38.460 -0.003 0.000 1.073 21 Y HN 0.238 nan 8.280 nan 0.000 0.552 22 c N 1.178 119.874 118.600 0.159 0.000 2.534 22 c HA 0.753 5.323 4.570 -0.000 0.000 0.285 22 c C 0.855 174.959 174.090 0.023 0.000 1.505 22 c CA -0.527 55.845 56.329 0.072 0.000 1.715 22 c CB -0.709 41.819 42.510 0.031 0.000 2.935 22 c HN 0.542 nan 8.230 nan 0.000 0.540 23 G N 1.223 110.036 108.800 0.023 0.000 3.391 23 G HA2 0.353 4.313 3.960 -0.000 0.000 0.257 23 G HA3 0.353 4.313 3.960 -0.000 0.000 0.257 23 G C 0.067 174.977 174.900 0.017 0.000 3.853 23 G CA -0.571 44.528 45.100 -0.001 0.000 0.453 23 G HN 0.289 nan 8.290 nan 0.000 0.287 24 K N 0.109 120.512 120.400 0.005 0.000 3.577 24 K HA -0.343 3.977 4.320 -0.000 0.000 0.300 24 K C 1.650 178.212 176.600 -0.064 0.000 1.235 24 K CA 1.680 57.961 56.287 -0.009 0.000 1.028 24 K CB -1.215 31.300 32.500 0.026 0.000 1.306 24 K HN 0.567 nan 8.250 nan 0.000 0.432 25 N N 1.359 120.057 118.700 -0.004 0.000 2.058 25 N HA -0.275 4.465 4.740 -0.000 0.000 0.200 25 N C 1.189 176.528 175.510 -0.285 0.000 1.033 25 N CA 2.570 55.608 53.050 -0.020 0.000 0.880 25 N CB -0.252 38.260 38.487 0.041 0.000 1.069 25 N HN 0.478 nan 8.380 nan 0.000 0.461 26 N N -0.653 117.941 118.700 -0.177 0.000 2.021 26 N HA -0.184 4.556 4.740 -0.000 0.000 0.198 26 N C -0.062 175.292 175.510 -0.260 0.000 1.041 26 N CA 1.767 54.704 53.050 -0.189 0.000 0.862 26 N CB -0.323 38.100 38.487 -0.108 0.000 1.048 26 N HN 0.460 nan 8.380 nan 0.000 0.427 27 D N -0.832 119.409 120.400 -0.264 0.000 3.118 27 D HA 0.352 4.991 4.640 -0.000 0.000 0.352 27 D C -0.891 175.248 176.300 -0.268 0.000 1.498 27 D CA -0.162 53.678 54.000 -0.268 0.000 0.759 27 D CB 0.591 41.295 40.800 -0.160 0.000 1.251 27 D HN 0.305 nan 8.370 nan 0.000 0.504 28 A N 1.283 123.866 122.820 -0.394 0.000 2.429 28 A HA 0.508 4.828 4.320 -0.000 0.000 0.242 28 A C -2.001 175.410 177.584 -0.288 0.000 1.088 28 A CA -0.698 51.150 52.037 -0.314 0.000 0.784 28 A CB -0.109 18.695 19.000 -0.325 0.000 1.038 28 A HN 0.090 nan 8.150 nan 0.000 0.501 29 P HA 0.354 nan 4.420 nan 0.000 0.275 29 P C -0.418 176.885 177.300 0.004 0.000 1.227 29 P CA 0.021 63.089 63.100 -0.053 0.000 0.781 29 P CB 0.717 32.410 31.700 -0.011 0.000 0.906 30 A N 2.011 124.855 122.820 0.039 0.000 2.488 30 A HA 0.463 4.783 4.320 -0.000 0.000 0.249 30 A C 1.407 179.064 177.584 0.121 0.000 1.083 30 A CA 0.677 52.780 52.037 0.111 0.000 0.768 30 A CB -1.225 17.846 19.000 0.120 0.000 1.017 30 A HN 0.900 nan 8.150 nan 0.000 0.496 31 G N 2.060 110.956 108.800 0.159 0.000 2.179 31 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.220 31 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.220 31 G C 0.464 175.425 174.900 0.102 0.000 0.990 31 G CA 0.282 45.452 45.100 0.116 0.000 0.646 31 G HN 1.076 nan 8.290 nan 0.000 0.517 32 T N 1.508 116.156 114.554 0.156 0.000 2.918 32 T HA 0.407 4.756 4.350 -0.000 0.000 0.302 32 T C 0.526 175.243 174.700 0.029 0.000 1.045 32 T CA -0.003 62.176 62.100 0.133 0.000 1.114 32 T CB 0.516 69.526 68.868 0.237 0.000 0.965 32 T HN 0.323 nan 8.240 nan 0.000 0.540 33 N N 2.143 120.815 118.700 -0.046 0.000 2.452 33 N HA 0.126 4.866 4.740 -0.000 0.000 0.266 33 N C -0.138 175.198 175.510 -0.290 0.000 1.209 33 N CA 0.065 53.022 53.050 -0.155 0.000 0.929 33 N CB 0.014 38.434 38.487 -0.111 0.000 1.063 33 N HN 0.477 nan 8.380 nan 0.000 0.472 34 I N 2.045 122.295 120.570 -0.534 0.000 2.505 34 I HA 0.045 4.215 4.170 -0.000 0.000 0.287 34 I C 0.678 176.553 176.117 -0.404 0.000 1.104 34 I CA 0.026 60.876 61.300 -0.749 0.000 1.387 34 I CB -0.402 37.019 38.000 -0.965 0.000 1.404 34 I HN 0.519 nan 8.210 nan 0.000 0.528 35 T N 2.656 117.050 114.554 -0.266 0.000 2.906 35 T HA 0.644 4.994 4.350 -0.000 0.000 0.295 35 T C -0.514 174.104 174.700 -0.137 0.000 1.075 35 T CA -0.728 61.262 62.100 -0.183 0.000 1.005 35 T CB 1.791 70.586 68.868 -0.121 0.000 1.136 35 T HN 0.530 nan 8.240 nan 0.000 0.498 36 c N 1.460 119.987 118.600 -0.121 0.000 2.822 36 c HA 0.920 5.490 4.570 -0.000 0.000 0.341 36 c C 1.051 175.104 174.090 -0.061 0.000 1.301 36 c CA -0.646 55.632 56.329 -0.084 0.000 1.706 36 c CB 1.657 44.109 42.510 -0.096 0.000 2.178 36 c HN 1.200 nan 8.230 nan 0.000 0.481 37 T N -1.724 112.805 114.554 -0.041 0.000 2.881 37 T HA 0.543 4.893 4.350 -0.000 0.000 0.278 37 T C 0.995 175.674 174.700 -0.036 0.000 0.982 37 T CA 0.530 62.610 62.100 -0.033 0.000 0.989 37 T CB 0.715 69.571 68.868 -0.019 0.000 1.058 37 T HN 2.082 nan 8.240 nan 0.000 0.529 38 G N 1.313 110.095 108.800 -0.030 0.000 2.361 38 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.294 38 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.294 38 G C 0.441 175.320 174.900 -0.034 0.000 1.004 38 G CA 0.750 45.834 45.100 -0.026 0.000 0.870 38 G HN 1.525 nan 8.290 nan 0.000 0.510 39 N N -2.559 116.112 118.700 -0.048 0.000 2.725 39 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 39 N C 1.564 177.024 175.510 -0.082 0.000 1.103 39 N CA 2.055 55.068 53.050 -0.062 0.000 0.707 39 N CB -1.152 37.309 38.487 -0.043 0.000 1.043 39 N HN 1.461 nan 8.380 nan 0.000 0.553 40 A N -0.740 122.026 122.820 -0.090 0.000 2.067 40 A HA 0.134 4.454 4.320 -0.000 0.000 0.217 40 A C 1.348 178.840 177.584 -0.153 0.000 1.156 40 A CA 1.190 53.159 52.037 -0.113 0.000 0.683 40 A CB -0.172 18.775 19.000 -0.088 0.000 0.808 40 A HN 1.141 nan 8.150 nan 0.000 0.455 41 c N -4.142 114.356 118.600 -0.170 0.000 3.392 41 c HA 0.519 5.088 4.570 -0.000 0.000 0.217 41 c C -1.914 172.033 174.090 -0.237 0.000 1.222 41 c CA -1.461 54.730 56.329 -0.231 0.000 1.200 41 c CB 0.286 42.640 42.510 -0.260 0.000 1.818 41 c HN 0.198 nan 8.230 nan 0.000 0.586 42 P HA -0.085 nan 4.420 nan 0.000 0.216 42 P C 1.649 178.821 177.300 -0.213 0.000 1.153 42 P CA 1.865 64.857 63.100 -0.179 0.000 0.844 42 P CB 0.271 31.888 31.700 -0.138 0.000 0.787 43 E N -0.267 119.782 120.200 -0.252 0.000 2.153 43 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 43 E C 2.107 178.509 176.600 -0.331 0.000 0.988 43 E CA 0.809 57.046 56.400 -0.271 0.000 0.811 43 E CB -0.985 28.534 29.700 -0.302 0.000 0.746 43 E HN 0.124 nan 8.360 nan 0.000 0.466 44 V N 1.323 120.971 119.914 -0.444 0.000 2.548 44 V HA -0.178 3.942 4.120 -0.000 0.000 0.249 44 V C 2.064 177.942 176.094 -0.360 0.000 1.055 44 V CA 1.443 63.407 62.300 -0.560 0.000 1.065 44 V CB -0.414 30.903 31.823 -0.843 0.000 0.681 44 V HN 0.213 nan 8.190 nan 0.000 0.462 45 E N 0.019 120.048 120.200 -0.285 0.000 2.274 45 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 45 E C 2.085 178.584 176.600 -0.169 0.000 0.996 45 E CA 0.790 57.063 56.400 -0.212 0.000 0.840 45 E CB 0.014 29.607 29.700 -0.177 0.000 0.772 45 E HN 0.539 nan 8.360 nan 0.000 0.491 46 K N 0.469 120.768 120.400 -0.169 0.000 2.393 46 K HA 0.132 4.452 4.320 -0.000 0.000 0.193 46 K C 0.133 176.660 176.600 -0.122 0.000 1.026 46 K CA 0.098 56.306 56.287 -0.131 0.000 1.064 46 K CB 0.483 32.906 32.500 -0.127 0.000 0.833 46 K HN -0.031 nan 8.250 nan 0.000 0.521 47 A N 1.075 123.809 122.820 -0.143 0.000 2.295 47 A HA 0.192 4.512 4.320 -0.000 0.000 0.318 47 A C -0.946 176.584 177.584 -0.091 0.000 1.134 47 A CA -0.610 51.361 52.037 -0.110 0.000 0.827 47 A CB 0.815 19.750 19.000 -0.109 0.000 1.136 47 A HN 0.316 nan 8.150 nan 0.000 0.493 48 D N 1.361 121.726 120.400 -0.059 0.000 2.489 48 D HA 0.390 5.030 4.640 -0.000 0.000 0.237 48 D C -0.119 176.160 176.300 -0.034 0.000 1.212 48 D CA 0.726 54.701 54.000 -0.041 0.000 1.058 48 D CB -0.330 40.461 40.800 -0.015 0.000 1.098 48 D HN 0.651 nan 8.370 nan 0.000 0.509 49 A N 3.038 125.817 122.820 -0.069 0.000 2.375 49 A HA 0.625 4.945 4.320 -0.000 0.000 0.291 49 A C -0.041 177.458 177.584 -0.143 0.000 1.160 49 A CA -0.711 51.292 52.037 -0.057 0.000 0.747 49 A CB 1.049 20.027 19.000 -0.036 0.000 1.170 49 A HN 0.424 nan 8.150 nan 0.000 0.458 50 T N -0.998 113.496 114.554 -0.101 0.000 2.916 50 T HA 0.751 5.101 4.350 -0.000 0.000 0.292 50 T C -0.459 174.180 174.700 -0.101 0.000 1.055 50 T CA -0.646 61.366 62.100 -0.146 0.000 1.009 50 T CB 0.749 69.604 68.868 -0.021 0.000 1.118 50 T HN 0.211 nan 8.240 nan 0.000 0.497 51 F N 1.097 121.043 119.950 -0.007 0.000 2.529 51 F HA 0.376 4.903 4.527 -0.000 0.000 0.365 51 F C 1.223 177.082 175.800 0.098 0.000 1.102 51 F CA -0.878 57.141 58.000 0.032 0.000 1.271 51 F CB 0.352 39.334 39.000 -0.030 0.000 1.120 51 F HN 0.470 nan 8.300 nan 0.000 0.579 52 L N 2.186 123.631 121.223 0.369 0.000 2.467 52 L HA 0.163 4.502 4.340 -0.000 0.000 0.213 52 L C -0.896 176.190 176.870 0.361 0.000 1.053 52 L CA 0.095 55.110 54.840 0.291 0.000 0.847 52 L CB 0.407 42.613 42.059 0.244 0.000 1.075 52 L HN 0.540 nan 8.230 nan 0.000 0.479 53 Y N -0.567 119.876 120.300 0.239 0.000 2.519 53 Y HA 0.483 5.033 4.550 -0.000 0.000 0.336 53 Y C -1.230 174.813 175.900 0.238 0.000 1.089 53 Y CA -1.421 56.796 58.100 0.196 0.000 1.025 53 Y CB 1.849 40.416 38.460 0.179 0.000 1.318 53 Y HN -0.249 nan 8.280 nan 0.000 0.452 54 S N 5.813 121.239 115.700 -0.457 0.000 2.500 54 S HA 0.809 5.279 4.470 -0.000 0.000 0.301 54 S C -1.396 172.848 174.600 -0.594 0.000 1.092 54 S CA -0.595 57.334 58.200 -0.452 0.000 1.030 54 S CB 0.818 63.731 63.200 -0.477 0.000 1.031 54 S HN 0.518 nan 8.310 nan 0.000 0.483 55 F N 0.123 119.775 119.950 -0.496 0.000 2.588 55 F HA 0.858 5.385 4.527 -0.000 0.000 0.314 55 F C -0.451 175.258 175.800 -0.151 0.000 1.069 55 F CA -0.980 56.819 58.000 -0.334 0.000 0.931 55 F CB 1.485 40.336 39.000 -0.248 0.000 1.260 55 F HN 0.522 nan 8.300 nan 0.000 0.465 56 E N 1.478 121.712 120.200 0.056 0.000 2.378 56 E HA 0.228 4.578 4.350 -0.000 0.000 0.282 56 E C -1.436 175.210 176.600 0.077 0.000 0.910 56 E CA -0.439 55.966 56.400 0.010 0.000 0.816 56 E CB 0.771 30.441 29.700 -0.049 0.000 1.359 56 E HN 0.750 nan 8.360 nan 0.000 0.397 57 D N 1.716 122.179 120.400 0.105 0.000 2.835 57 D HA -0.157 4.483 4.640 -0.000 0.000 0.230 57 D C -0.877 175.495 176.300 0.120 0.000 1.130 57 D CA 1.338 55.401 54.000 0.105 0.000 0.738 57 D CB -1.165 39.678 40.800 0.071 0.000 1.090 57 D HN 0.294 nan 8.370 nan 0.000 0.433 58 S N -0.533 115.267 115.700 0.168 0.000 2.513 58 S HA 0.583 5.053 4.470 -0.000 0.000 0.276 58 S C 0.945 175.615 174.600 0.117 0.000 1.254 58 S CA 0.995 59.283 58.200 0.146 0.000 1.053 58 S CB 1.412 64.728 63.200 0.192 0.000 0.958 58 S HN 0.948 nan 8.310 nan 0.000 0.491 59 G N 3.292 112.138 108.800 0.077 0.000 2.645 59 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.239 59 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.239 59 G C 0.658 175.600 174.900 0.070 0.000 1.331 59 G CA -0.274 44.860 45.100 0.056 0.000 0.890 59 G HN 1.212 nan 8.290 nan 0.000 0.572 60 V N 0.938 120.889 119.914 0.062 0.000 2.343 60 V HA 0.063 4.183 4.120 -0.000 0.000 0.247 60 V C 2.772 178.927 176.094 0.101 0.000 1.051 60 V CA 3.227 65.568 62.300 0.070 0.000 1.036 60 V CB -0.668 31.187 31.823 0.054 0.000 0.654 60 V HN 1.659 nan 8.190 nan 0.000 0.451 61 G N -1.470 107.411 108.800 0.134 0.000 3.434 61 G HA2 0.164 4.124 3.960 -0.000 0.000 0.258 61 G HA3 0.164 4.124 3.960 -0.000 0.000 0.258 61 G C -0.201 174.806 174.900 0.178 0.000 1.128 61 G CA -0.031 45.173 45.100 0.174 0.000 0.792 61 G HN 0.487 nan 8.290 nan 0.000 0.539 62 D N -0.111 120.380 120.400 0.151 0.000 3.038 62 D HA -0.154 4.486 4.640 -0.000 0.000 0.229 62 D C 0.216 176.621 176.300 0.174 0.000 1.182 62 D CA 0.464 54.551 54.000 0.146 0.000 0.852 62 D CB -0.962 39.912 40.800 0.124 0.000 0.932 62 D HN 0.155 nan 8.370 nan 0.000 0.406 63 V N 1.566 121.615 119.914 0.226 0.000 2.432 63 V HA 0.471 4.591 4.120 -0.000 0.000 0.275 63 V C 0.898 177.227 176.094 0.392 0.000 1.043 63 V CA 0.187 62.686 62.300 0.332 0.000 0.925 63 V CB 1.905 33.971 31.823 0.406 0.000 0.985 63 V HN 0.348 nan 8.190 nan 0.000 0.466 64 T N 3.414 118.118 114.554 0.250 0.000 2.900 64 T HA 0.884 5.234 4.350 -0.000 0.000 0.295 64 T C 0.207 174.629 174.700 -0.463 0.000 1.044 64 T CA 0.119 62.174 62.100 -0.075 0.000 0.995 64 T CB 1.954 70.769 68.868 -0.088 0.000 1.072 64 T HN 1.174 nan 8.240 nan 0.000 0.473 65 G N 1.301 109.448 108.800 -1.088 0.000 2.368 65 G HA2 0.452 4.412 3.960 -0.000 0.000 0.269 65 G HA3 0.452 4.412 3.960 -0.000 0.000 0.269 65 G C -2.120 172.110 174.900 -1.118 0.000 1.291 65 G CA -0.439 44.059 45.100 -1.002 0.000 0.903 65 G HN 0.954 nan 8.290 nan 0.000 0.483 66 F N -1.831 117.724 119.950 -0.659 0.000 2.685 66 F HA 0.902 5.428 4.527 -0.000 0.000 0.315 66 F C -1.384 174.448 175.800 0.053 0.000 1.126 66 F CA -1.558 56.305 58.000 -0.229 0.000 0.950 66 F CB 1.844 40.913 39.000 0.114 0.000 1.360 66 F HN 0.730 nan 8.300 nan 0.000 0.469 67 L N 2.199 123.659 121.223 0.396 0.000 2.349 67 L HA 0.929 5.269 4.340 -0.000 0.000 0.278 67 L C -0.969 176.167 176.870 0.444 0.000 0.996 67 L CA -0.553 54.472 54.840 0.309 0.000 0.825 67 L CB 1.040 43.289 42.059 0.317 0.000 1.243 67 L HN 1.092 nan 8.230 nan 0.000 0.412 68 A N 4.454 127.492 122.820 0.363 0.000 2.386 68 A HA 0.826 5.146 4.320 -0.000 0.000 0.308 68 A C -1.736 175.944 177.584 0.161 0.000 1.128 68 A CA -0.633 51.587 52.037 0.305 0.000 0.789 68 A CB 1.531 20.777 19.000 0.410 0.000 1.325 68 A HN 0.734 nan 8.150 nan 0.000 0.437 69 L N 1.187 122.479 121.223 0.114 0.000 2.305 69 L HA 0.583 4.923 4.340 -0.000 0.000 0.284 69 L C -1.169 175.741 176.870 0.067 0.000 1.013 69 L CA -0.099 54.776 54.840 0.058 0.000 0.819 69 L CB 1.528 43.581 42.059 -0.010 0.000 1.227 69 L HN 0.656 nan 8.230 nan 0.000 0.417 70 D N 3.377 123.820 120.400 0.072 0.000 2.461 70 D HA 0.236 4.876 4.640 -0.000 0.000 0.240 70 D C 0.069 176.355 176.300 -0.023 0.000 1.094 70 D CA -0.212 53.817 54.000 0.049 0.000 0.868 70 D CB 0.813 41.666 40.800 0.089 0.000 1.062 70 D HN 0.519 nan 8.370 nan 0.000 0.530 71 N N 1.703 120.416 118.700 0.022 0.000 2.457 71 N HA -0.074 4.666 4.740 -0.000 0.000 0.180 71 N C 1.278 176.746 175.510 -0.069 0.000 1.050 71 N CA 0.640 53.707 53.050 0.028 0.000 0.906 71 N CB 0.311 38.865 38.487 0.112 0.000 0.968 71 N HN 0.409 nan 8.380 nan 0.000 0.445 72 T N 1.243 115.756 114.554 -0.068 0.000 2.732 72 T HA 0.024 4.374 4.350 -0.000 0.000 0.261 72 T C 1.406 176.036 174.700 -0.116 0.000 1.040 72 T CA 0.757 62.811 62.100 -0.077 0.000 1.145 72 T CB -0.031 68.795 68.868 -0.069 0.000 0.866 72 T HN 0.288 nan 8.240 nan 0.000 0.427 73 N N 0.937 119.559 118.700 -0.130 0.000 2.398 73 N HA 0.027 4.767 4.740 -0.000 0.000 0.188 73 N C -0.206 175.160 175.510 -0.239 0.000 1.122 73 N CA 0.275 53.239 53.050 -0.143 0.000 0.866 73 N CB 0.247 38.673 38.487 -0.100 0.000 0.970 73 N HN 0.276 nan 8.380 nan 0.000 0.462 74 K N 0.246 120.373 120.400 -0.456 0.000 3.161 74 K HA -0.137 4.183 4.320 -0.000 0.000 0.270 74 K C -0.568 175.613 176.600 -0.698 0.000 1.115 74 K CA 0.511 56.197 56.287 -1.002 0.000 0.789 74 K CB -2.073 30.043 32.500 -0.640 0.000 1.256 74 K HN 0.299 nan 8.250 nan 0.000 0.492 75 L N 0.044 121.054 121.223 -0.354 0.000 2.322 75 L HA 0.633 4.973 4.340 -0.000 0.000 0.269 75 L C 0.559 177.488 176.870 0.099 0.000 1.012 75 L CA -1.222 53.584 54.840 -0.057 0.000 0.815 75 L CB 1.373 43.423 42.059 -0.016 0.000 1.295 75 L HN -0.013 nan 8.230 nan 0.000 0.438 76 I N 1.682 122.319 120.570 0.112 0.000 2.411 76 I HA 0.350 4.520 4.170 -0.000 0.000 0.284 76 I C -0.868 175.290 176.117 0.068 0.000 1.012 76 I CA -0.420 60.942 61.300 0.104 0.000 1.119 76 I CB 1.885 39.960 38.000 0.125 0.000 1.261 76 I HN 0.156 nan 8.210 nan 0.000 0.448 77 V N 7.030 126.948 119.914 0.006 0.000 2.495 77 V HA 0.423 4.543 4.120 -0.000 0.000 0.298 77 V C -0.495 175.571 176.094 -0.046 0.000 1.031 77 V CA -0.740 61.520 62.300 -0.068 0.000 0.871 77 V CB 2.134 33.718 31.823 -0.398 0.000 0.988 77 V HN 0.431 nan 8.190 nan 0.000 0.432 78 L N 4.516 125.719 121.223 -0.034 0.000 2.324 78 L HA 0.636 4.976 4.340 -0.000 0.000 0.274 78 L C 0.005 176.632 176.870 -0.405 0.000 1.012 78 L CA 0.425 55.127 54.840 -0.229 0.000 0.859 78 L CB 1.535 43.396 42.059 -0.330 0.000 1.224 78 L HN 0.649 nan 8.230 nan 0.000 0.429 79 S N 4.914 120.188 115.700 -0.711 0.000 2.429 79 S HA 0.600 5.070 4.470 -0.000 0.000 0.302 79 S C -0.757 173.434 174.600 -0.682 0.000 1.115 79 S CA -0.389 57.393 58.200 -0.697 0.000 1.095 79 S CB 0.117 62.705 63.200 -1.021 0.000 0.987 79 S HN 0.404 nan 8.310 nan 0.000 0.474 80 F N 4.277 124.100 119.950 -0.211 0.000 2.405 80 F HA 0.463 4.990 4.527 -0.000 0.000 0.355 80 F C 1.043 176.708 175.800 -0.226 0.000 1.121 80 F CA -0.696 57.215 58.000 -0.149 0.000 1.112 80 F CB 0.896 39.851 39.000 -0.074 0.000 1.126 80 F HN 0.417 nan 8.300 nan 0.000 0.481 81 R N 2.025 122.445 120.500 -0.134 0.000 2.490 81 R HA 0.380 4.720 4.340 -0.000 0.000 0.280 81 R C 0.510 176.625 176.300 -0.309 0.000 1.077 81 R CA -0.057 55.806 56.100 -0.395 0.000 1.065 81 R CB 0.812 30.840 30.300 -0.454 0.000 1.003 81 R HN 0.872 nan 8.270 nan 0.000 0.470 82 G N 0.982 109.528 108.800 -0.424 0.000 2.494 82 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.270 82 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.270 82 G C -0.475 174.366 174.900 -0.098 0.000 1.423 82 G CA -0.450 44.556 45.100 -0.157 0.000 1.055 82 G HN 0.593 nan 8.290 nan 0.000 0.536 83 S N -1.609 113.979 115.700 -0.185 0.000 2.576 83 S HA 0.105 4.575 4.470 -0.000 0.000 0.276 83 S C 1.582 176.273 174.600 0.152 0.000 1.339 83 S CA -0.242 57.907 58.200 -0.086 0.000 1.039 83 S CB 1.055 64.072 63.200 -0.305 0.000 0.902 83 S HN 0.556 nan 8.310 nan 0.000 0.516 84 R N 2.023 122.609 120.500 0.143 0.000 2.193 84 R HA 0.025 4.365 4.340 -0.000 0.000 0.229 84 R C -0.173 176.214 176.300 0.146 0.000 1.110 84 R CA 1.035 57.234 56.100 0.166 0.000 0.988 84 R CB -0.024 30.348 30.300 0.121 0.000 0.871 84 R HN 0.588 nan 8.270 nan 0.000 0.458 85 S N -0.105 115.686 115.700 0.151 0.000 2.664 85 S HA 0.277 4.747 4.470 -0.000 0.000 0.262 85 S C 0.610 175.337 174.600 0.210 0.000 1.229 85 S CA -0.610 57.683 58.200 0.156 0.000 1.151 85 S CB 1.222 64.508 63.200 0.143 0.000 1.054 85 S HN 0.140 nan 8.310 nan 0.000 0.483 86 I N 1.906 122.596 120.570 0.201 0.000 2.315 86 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 86 I C 2.663 178.971 176.117 0.317 0.000 1.117 86 I CA 0.970 62.434 61.300 0.274 0.000 1.404 86 I CB -0.146 38.010 38.000 0.260 0.000 1.071 86 I HN 0.532 nan 8.210 nan 0.000 0.419 87 E N 1.407 121.740 120.200 0.222 0.000 2.049 87 E HA -0.263 4.086 4.350 -0.000 0.000 0.198 87 E C 1.500 178.202 176.600 0.170 0.000 1.007 87 E CA 1.803 58.307 56.400 0.174 0.000 0.809 87 E CB -1.101 28.675 29.700 0.126 0.000 0.749 87 E HN 0.412 nan 8.360 nan 0.000 0.450 88 N N -0.321 118.485 118.700 0.177 0.000 2.416 88 N HA -0.019 4.721 4.740 -0.000 0.000 0.177 88 N C 1.232 176.842 175.510 0.167 0.000 1.036 88 N CA 0.857 53.990 53.050 0.138 0.000 0.901 88 N CB -0.505 38.049 38.487 0.111 0.000 0.976 88 N HN 0.376 nan 8.380 nan 0.000 0.444 89 W N 1.305 122.642 121.300 0.063 0.000 2.388 89 W HA 0.056 4.716 4.660 -0.000 0.000 0.294 89 W C 1.661 178.211 176.519 0.050 0.000 1.212 89 W CA 0.812 58.198 57.345 0.068 0.000 1.271 89 W CB -0.248 29.270 29.460 0.097 0.000 1.126 89 W HN -0.082 nan 8.180 nan 0.000 0.535 90 I N 0.626 121.245 120.570 0.081 0.000 2.179 90 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 90 I C 2.570 178.568 176.117 -0.198 0.000 1.088 90 I CA 1.894 63.109 61.300 -0.142 0.000 1.357 90 I CB -0.995 37.049 38.000 0.073 0.000 1.051 90 I HN 0.186 nan 8.210 nan 0.000 0.409 91 G N -0.511 108.231 108.800 -0.096 0.000 2.712 91 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.212 91 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.212 91 G C 1.113 175.923 174.900 -0.149 0.000 1.142 91 G CA 0.102 45.148 45.100 -0.091 0.000 0.789 91 G HN 0.331 nan 8.290 nan 0.000 0.535 92 N N 0.077 118.667 118.700 -0.183 0.000 2.238 92 N HA 0.126 4.866 4.740 -0.000 0.000 0.222 92 N C -0.508 174.820 175.510 -0.303 0.000 1.133 92 N CA -0.272 52.660 53.050 -0.196 0.000 0.854 92 N CB 0.982 39.408 38.487 -0.101 0.000 1.041 92 N HN 0.168 nan 8.380 nan 0.000 0.510 93 L N 1.946 122.914 121.223 -0.426 0.000 2.281 93 L HA 0.218 4.558 4.340 -0.000 0.000 0.285 93 L C 0.082 176.596 176.870 -0.595 0.000 1.074 93 L CA -0.292 54.255 54.840 -0.489 0.000 0.817 93 L CB 0.532 42.267 42.059 -0.541 0.000 1.168 93 L HN -0.080 nan 8.230 nan 0.000 0.434 94 N N 4.484 122.936 118.700 -0.412 0.000 2.439 94 N HA 0.058 4.798 4.740 -0.000 0.000 0.243 94 N C 0.389 175.735 175.510 -0.274 0.000 1.088 94 N CA -0.214 52.569 53.050 -0.445 0.000 0.940 94 N CB 0.191 38.522 38.487 -0.260 0.000 1.180 94 N HN 0.437 nan 8.380 nan 0.000 0.505 95 F N 0.182 119.984 119.950 -0.246 0.000 2.549 95 F HA -0.065 4.462 4.527 -0.000 0.000 0.295 95 F C 0.615 176.425 175.800 0.016 0.000 1.124 95 F CA -0.077 57.799 58.000 -0.207 0.000 1.482 95 F CB -0.945 37.702 39.000 -0.589 0.000 1.108 95 F HN 0.328 nan 8.300 nan 0.000 0.602 96 D N 1.505 121.925 120.400 0.033 0.000 2.533 96 D HA 0.035 4.675 4.640 -0.000 0.000 0.236 96 D C 0.650 176.925 176.300 -0.042 0.000 1.137 96 D CA 0.428 54.434 54.000 0.009 0.000 0.867 96 D CB 1.046 41.798 40.800 -0.081 0.000 1.170 96 D HN 0.123 nan 8.370 nan 0.000 0.474 97 L N 1.979 123.209 121.223 0.012 0.000 2.400 97 L HA 0.524 4.864 4.340 -0.000 0.000 0.264 97 L C 0.451 177.272 176.870 -0.082 0.000 1.061 97 L CA -0.565 54.234 54.840 -0.068 0.000 0.799 97 L CB 1.112 43.102 42.059 -0.115 0.000 1.240 97 L HN 0.398 nan 8.230 nan 0.000 0.461 98 K N 0.653 120.997 120.400 -0.093 0.000 2.639 98 K HA 0.160 4.480 4.320 -0.000 0.000 0.279 98 K C -1.397 175.145 176.600 -0.096 0.000 0.976 98 K CA -0.824 55.414 56.287 -0.082 0.000 0.861 98 K CB 1.372 33.827 32.500 -0.075 0.000 1.436 98 K HN 0.468 nan 8.250 nan 0.000 0.400 99 E N 3.919 124.066 120.200 -0.088 0.000 2.493 99 E HA 0.056 4.406 4.350 -0.000 0.000 0.255 99 E C -0.065 176.460 176.600 -0.124 0.000 0.999 99 E CA 0.396 56.735 56.400 -0.102 0.000 0.934 99 E CB -0.109 29.542 29.700 -0.081 0.000 0.940 99 E HN 0.528 nan 8.360 nan 0.000 0.473 100 I N 0.597 121.057 120.570 -0.183 0.000 2.998 100 I HA 0.358 4.528 4.170 -0.000 0.000 0.338 100 I C 0.138 176.105 176.117 -0.249 0.000 1.413 100 I CA -0.817 60.345 61.300 -0.231 0.000 0.880 100 I CB 0.338 38.127 38.000 -0.352 0.000 2.051 100 I HN 0.260 nan 8.210 nan 0.000 0.561 101 N N 2.824 121.421 118.700 -0.172 0.000 2.166 101 N HA -0.204 4.536 4.740 -0.000 0.000 0.186 101 N C 1.187 176.606 175.510 -0.153 0.000 1.019 101 N CA 1.970 54.927 53.050 -0.155 0.000 0.856 101 N CB -0.132 38.291 38.487 -0.106 0.000 0.993 101 N HN 0.642 nan 8.380 nan 0.000 0.426 102 D N 0.705 121.032 120.400 -0.120 0.000 2.218 102 D HA -0.203 4.437 4.640 -0.000 0.000 0.194 102 D C 1.446 177.684 176.300 -0.103 0.000 1.007 102 D CA 1.150 55.097 54.000 -0.088 0.000 0.879 102 D CB -0.248 40.519 40.800 -0.055 0.000 0.918 102 D HN 0.377 nan 8.370 nan 0.000 0.449 103 I N -0.409 120.050 120.570 -0.186 0.000 4.181 103 I HA 0.092 4.262 4.170 -0.000 0.000 0.331 103 I C 0.383 176.178 176.117 -0.537 0.000 1.312 103 I CA 0.156 61.324 61.300 -0.219 0.000 1.146 103 I CB 0.971 38.872 38.000 -0.166 0.000 1.074 103 I HN 0.236 nan 8.210 nan 0.000 0.402 104 C N -3.265 115.704 119.300 -0.551 0.000 3.231 104 C HA 0.591 5.051 4.460 -0.000 0.000 0.343 104 C C -0.400 174.386 174.990 -0.339 0.000 1.349 104 C CA -1.249 57.379 59.018 -0.650 0.000 1.209 104 C CB 0.865 27.991 27.740 -1.023 0.000 1.475 104 C HN -0.033 nan 8.230 nan 0.000 0.460 105 S N -0.041 115.524 115.700 -0.225 0.000 2.442 105 S HA 0.639 5.109 4.470 -0.000 0.000 0.297 105 S C 0.934 175.474 174.600 -0.101 0.000 1.131 105 S CA 0.930 59.049 58.200 -0.136 0.000 1.092 105 S CB 0.924 64.072 63.200 -0.087 0.000 0.998 105 S HN 2.694 nan 8.310 nan 0.000 0.478 106 G N 2.143 110.885 108.800 -0.098 0.000 2.155 106 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.257 106 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.257 106 G C 0.324 175.171 174.900 -0.089 0.000 0.983 106 G CA 0.055 45.108 45.100 -0.078 0.000 0.676 106 G HN 0.745 nan 8.290 nan 0.000 0.528 107 C N 0.806 120.023 119.300 -0.138 0.000 2.536 107 C HA 0.745 5.204 4.460 -0.000 0.000 0.396 107 C C 0.884 175.756 174.990 -0.196 0.000 1.279 107 C CA -0.451 58.470 59.018 -0.162 0.000 2.148 107 C CB 0.452 28.014 27.740 -0.296 0.000 2.584 107 C HN 0.542 nan 8.230 nan 0.000 0.579 108 R N 1.680 122.086 120.500 -0.156 0.000 2.628 108 R HA 0.661 5.001 4.340 -0.000 0.000 0.288 108 R C -0.235 175.984 176.300 -0.135 0.000 0.980 108 R CA -0.286 55.718 56.100 -0.160 0.000 0.891 108 R CB 1.806 32.027 30.300 -0.133 0.000 1.188 108 R HN 0.866 nan 8.270 nan 0.000 0.450 109 G N 0.286 109.017 108.800 -0.116 0.000 2.498 109 G HA2 0.181 4.141 3.960 -0.000 0.000 0.312 109 G HA3 0.181 4.141 3.960 -0.000 0.000 0.312 109 G C -0.946 174.011 174.900 0.095 0.000 1.230 109 G CA -0.491 44.643 45.100 0.057 0.000 0.968 109 G HN 0.599 nan 8.290 nan 0.000 0.481 110 H N -0.106 119.078 119.070 0.189 0.000 3.073 110 H HA -0.084 4.472 4.556 -0.000 0.000 0.340 110 H C 0.667 175.989 175.328 -0.010 0.000 1.054 110 H CA 1.711 57.821 56.048 0.103 0.000 1.372 110 H CB 1.345 31.038 29.762 -0.115 0.000 1.314 110 H HN 0.688 nan 8.280 nan 0.000 0.603 111 D N 2.145 122.201 120.400 -0.574 0.000 2.301 111 D HA 0.041 4.681 4.640 -0.000 0.000 0.206 111 D C 2.081 178.298 176.300 -0.138 0.000 0.979 111 D CA 0.794 54.648 54.000 -0.243 0.000 0.874 111 D CB -0.216 40.468 40.800 -0.194 0.000 0.968 111 D HN 0.660 nan 8.370 nan 0.000 0.510 112 G N -0.245 108.417 108.800 -0.229 0.000 2.394 112 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.214 112 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.214 112 G C 1.114 176.234 174.900 0.367 0.000 1.176 112 G CA 0.513 45.685 45.100 0.120 0.000 0.786 112 G HN 0.180 nan 8.290 nan 0.000 0.533 113 F N 1.735 121.993 119.950 0.513 0.000 2.026 113 F HA -0.058 4.469 4.527 -0.000 0.000 0.296 113 F C 3.059 179.022 175.800 0.272 0.000 1.133 113 F CA 1.329 59.535 58.000 0.345 0.000 1.188 113 F CB -1.498 37.692 39.000 0.317 0.000 0.968 113 F HN 0.030 nan 8.300 nan 0.000 0.476 114 T N -0.042 114.787 114.554 0.459 0.000 2.624 114 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 114 T C 2.253 177.104 174.700 0.252 0.000 1.041 114 T CA 2.172 64.459 62.100 0.311 0.000 1.159 114 T CB -0.612 68.365 68.868 0.182 0.000 0.863 114 T HN 0.203 nan 8.240 nan 0.000 0.434 115 S N 1.159 116.970 115.700 0.184 0.000 2.382 115 S HA -0.084 4.386 4.470 -0.000 0.000 0.228 115 S C 2.506 177.194 174.600 0.146 0.000 1.027 115 S CA 1.122 59.396 58.200 0.123 0.000 0.991 115 S CB -0.352 62.898 63.200 0.083 0.000 0.823 115 S HN 0.455 nan 8.310 nan 0.000 0.469 116 S N 0.814 116.649 115.700 0.224 0.000 2.348 116 S HA -0.111 4.359 4.470 -0.000 0.000 0.221 116 S C 1.384 176.119 174.600 0.225 0.000 1.033 116 S CA 0.937 59.270 58.200 0.221 0.000 1.010 116 S CB -0.544 62.823 63.200 0.279 0.000 0.891 116 S HN 0.756 nan 8.310 nan 0.000 0.442 117 W N 3.132 124.478 121.300 0.076 0.000 2.315 117 W HA -0.298 4.362 4.660 0.000 0.000 0.323 117 W C 2.420 178.968 176.519 0.049 0.000 1.233 117 W CA 1.963 59.327 57.345 0.032 0.000 1.267 117 W CB -0.340 29.130 29.460 0.016 0.000 1.160 117 W HN 0.205 nan 8.180 nan 0.000 0.474 118 R N 1.403 121.843 120.500 -0.101 0.000 2.133 118 R HA -0.241 4.099 4.340 -0.000 0.000 0.247 118 R C 2.467 178.620 176.300 -0.245 0.000 1.151 118 R CA 2.603 58.560 56.100 -0.237 0.000 0.971 118 R CB -1.296 28.980 30.300 -0.040 0.000 0.866 118 R HN 0.149 nan 8.270 nan 0.000 0.447 119 S N -0.861 114.759 115.700 -0.134 0.000 2.423 119 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 119 S C 1.523 176.021 174.600 -0.170 0.000 1.014 119 S CA 1.121 59.257 58.200 -0.108 0.000 0.965 119 S CB -0.129 63.058 63.200 -0.022 0.000 0.785 119 S HN 0.361 nan 8.310 nan 0.000 0.495 120 V N -1.659 118.097 119.914 -0.265 0.000 3.528 120 V HA 0.640 4.760 4.120 -0.000 0.000 0.294 120 V C 1.949 177.686 176.094 -0.595 0.000 1.404 120 V CA 0.262 62.388 62.300 -0.289 0.000 1.065 120 V CB -0.756 30.993 31.823 -0.123 0.000 0.904 120 V HN 0.396 nan 8.190 nan 0.000 0.435 121 A N 1.854 124.108 122.820 -0.944 0.000 1.844 121 A HA -0.240 4.079 4.320 -0.000 0.000 0.214 121 A C 1.910 179.177 177.584 -0.529 0.000 1.217 121 A CA 2.472 53.766 52.037 -1.239 0.000 0.644 121 A CB -1.190 17.078 19.000 -1.220 0.000 0.850 121 A HN 0.505 nan 8.150 nan 0.000 0.456 122 D N -0.705 119.520 120.400 -0.292 0.000 2.248 122 D HA -0.195 4.445 4.640 -0.000 0.000 0.189 122 D C 2.042 178.268 176.300 -0.124 0.000 1.011 122 D CA 2.311 56.225 54.000 -0.143 0.000 0.868 122 D CB -1.153 39.580 40.800 -0.112 0.000 0.931 122 D HN 0.517 nan 8.370 nan 0.000 0.449 123 T N 1.389 115.850 114.554 -0.156 0.000 2.652 123 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 123 T C 2.278 176.899 174.700 -0.131 0.000 1.039 123 T CA 0.777 62.792 62.100 -0.142 0.000 1.153 123 T CB -0.439 68.346 68.868 -0.139 0.000 0.863 123 T HN 0.150 nan 8.240 nan 0.000 0.428 124 L N 0.925 122.065 121.223 -0.138 0.000 2.017 124 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 124 L C 2.858 179.786 176.870 0.096 0.000 1.073 124 L CA 1.764 56.586 54.840 -0.031 0.000 0.745 124 L CB -0.592 41.477 42.059 0.017 0.000 0.894 124 L HN 0.298 nan 8.230 nan 0.000 0.432 125 R N 0.263 120.863 120.500 0.167 0.000 2.159 125 R HA -0.226 4.114 4.340 -0.000 0.000 0.237 125 R C 2.185 178.564 176.300 0.132 0.000 1.131 125 R CA 1.532 57.775 56.100 0.239 0.000 0.982 125 R CB -0.556 29.903 30.300 0.266 0.000 0.868 125 R HN 0.366 nan 8.270 nan 0.000 0.453 126 Q N 0.763 120.586 119.800 0.039 0.000 2.079 126 Q HA -0.151 4.189 4.340 -0.000 0.000 0.200 126 Q C 1.408 177.391 176.000 -0.028 0.000 0.974 126 Q CA 1.755 57.554 55.803 -0.007 0.000 0.840 126 Q CB 0.080 28.784 28.738 -0.056 0.000 0.898 126 Q HN 0.398 nan 8.270 nan 0.000 0.430 127 K N -0.575 119.793 120.400 -0.053 0.000 2.103 127 K HA -0.035 4.284 4.320 -0.000 0.000 0.204 127 K C 2.042 178.654 176.600 0.020 0.000 1.052 127 K CA 0.848 57.097 56.287 -0.064 0.000 0.945 127 K CB 0.068 32.480 32.500 -0.147 0.000 0.722 127 K HN 0.008 nan 8.250 nan 0.000 0.443 128 V N 0.959 120.913 119.914 0.067 0.000 2.307 128 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 128 V C 1.911 177.988 176.094 -0.029 0.000 1.045 128 V CA 1.765 64.116 62.300 0.085 0.000 1.024 128 V CB -0.348 31.610 31.823 0.225 0.000 0.651 128 V HN 0.331 nan 8.190 nan 0.000 0.449 129 E N 0.099 120.292 120.200 -0.011 0.000 2.070 129 E HA -0.272 4.078 4.350 -0.000 0.000 0.197 129 E C 1.954 178.526 176.600 -0.048 0.000 1.004 129 E CA 1.748 58.120 56.400 -0.047 0.000 0.805 129 E CB -0.165 29.557 29.700 0.037 0.000 0.744 129 E HN 0.624 nan 8.360 nan 0.000 0.451 130 D N -0.362 120.024 120.400 -0.023 0.000 2.219 130 D HA -0.124 4.516 4.640 -0.000 0.000 0.205 130 D C 1.730 178.027 176.300 -0.004 0.000 0.970 130 D CA 1.088 55.077 54.000 -0.019 0.000 0.851 130 D CB -0.059 40.730 40.800 -0.019 0.000 0.943 130 D HN 0.207 nan 8.370 nan 0.000 0.488 131 A N 0.697 123.526 122.820 0.015 0.000 1.930 131 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 131 A C 2.496 180.102 177.584 0.037 0.000 1.176 131 A CA 0.578 52.658 52.037 0.071 0.000 0.632 131 A CB -0.516 18.538 19.000 0.091 0.000 0.819 131 A HN 0.110 nan 8.150 nan 0.000 0.445 132 V N 0.185 120.056 119.914 -0.072 0.000 2.490 132 V HA -0.236 3.884 4.120 -0.000 0.000 0.250 132 V C 2.601 178.646 176.094 -0.081 0.000 1.061 132 V CA 2.239 64.459 62.300 -0.134 0.000 1.064 132 V CB -0.817 30.768 31.823 -0.396 0.000 0.670 132 V HN 0.623 nan 8.190 nan 0.000 0.461 133 R N 0.044 120.500 120.500 -0.074 0.000 2.055 133 R HA -0.170 4.170 4.340 -0.000 0.000 0.228 133 R C 2.394 178.620 176.300 -0.123 0.000 1.143 133 R CA 1.749 57.807 56.100 -0.071 0.000 0.945 133 R CB -0.213 30.054 30.300 -0.055 0.000 0.841 133 R HN 0.429 nan 8.270 nan 0.000 0.429 134 E N -0.074 120.027 120.200 -0.164 0.000 2.086 134 E HA -0.173 4.177 4.350 -0.000 0.000 0.200 134 E C 0.119 176.345 176.600 -0.623 0.000 1.012 134 E CA 1.463 57.640 56.400 -0.371 0.000 0.812 134 E CB -0.005 29.455 29.700 -0.400 0.000 0.743 134 E HN 0.453 nan 8.360 nan 0.000 0.453 135 H N -1.240 117.701 119.070 -0.215 0.000 2.340 135 H HA 0.153 4.709 4.556 -0.000 0.000 0.233 135 H C -1.892 173.343 175.328 -0.156 0.000 1.435 135 H CA -1.496 54.336 56.048 -0.359 0.000 1.389 135 H CB 0.872 30.178 29.762 -0.761 0.000 1.491 135 H HN 0.193 nan 8.280 nan 0.000 0.518 136 P HA -0.185 nan 4.420 nan 0.000 0.216 136 P C 1.122 178.483 177.300 0.102 0.000 1.150 136 P CA 1.197 64.315 63.100 0.029 0.000 0.837 136 P CB 0.470 32.175 31.700 0.009 0.000 0.786 137 D N -1.040 119.446 120.400 0.144 0.000 2.097 137 D HA -0.191 4.448 4.640 -0.000 0.000 0.195 137 D C 0.767 177.242 176.300 0.292 0.000 0.989 137 D CA 0.929 55.057 54.000 0.215 0.000 0.827 137 D CB -1.680 39.273 40.800 0.256 0.000 0.966 137 D HN 0.130 nan 8.370 nan 0.000 0.456 138 Y N 1.453 121.801 120.300 0.080 0.000 2.610 138 Y HA 0.075 4.625 4.550 -0.000 0.000 0.332 138 Y C 1.359 177.291 175.900 0.053 0.000 1.201 138 Y CA -0.721 57.416 58.100 0.062 0.000 1.465 138 Y CB 0.101 38.596 38.460 0.058 0.000 1.283 138 Y HN -0.129 nan 8.280 nan 0.000 0.563 139 R N 2.947 123.535 120.500 0.146 0.000 2.316 139 R HA 0.317 4.656 4.340 -0.000 0.000 0.314 139 R C -1.225 175.130 176.300 0.092 0.000 1.069 139 R CA -0.382 55.781 56.100 0.104 0.000 0.959 139 R CB 0.283 30.629 30.300 0.076 0.000 0.987 139 R HN 0.482 nan 8.270 nan 0.000 0.446 140 V N 5.775 125.738 119.914 0.082 0.000 2.508 140 V HA 0.162 4.281 4.120 -0.000 0.000 0.281 140 V C 0.044 176.120 176.094 -0.029 0.000 1.041 140 V CA -0.277 62.056 62.300 0.054 0.000 1.016 140 V CB 1.301 33.167 31.823 0.071 0.000 0.984 140 V HN 0.454 nan 8.190 nan 0.000 0.478 141 V N 5.763 125.672 119.914 -0.009 0.000 2.483 141 V HA 0.504 4.624 4.120 -0.000 0.000 0.297 141 V C -0.691 175.480 176.094 0.130 0.000 1.027 141 V CA -0.555 61.692 62.300 -0.089 0.000 0.855 141 V CB 1.635 33.232 31.823 -0.375 0.000 0.995 141 V HN 0.601 nan 8.190 nan 0.000 0.424 142 F N 2.396 122.324 119.950 -0.036 0.000 2.421 142 F HA 0.800 5.326 4.527 -0.000 0.000 0.337 142 F C 0.568 176.385 175.800 0.029 0.000 1.105 142 F CA -0.811 57.193 58.000 0.007 0.000 1.049 142 F CB 1.839 40.875 39.000 0.060 0.000 1.139 142 F HN 0.465 nan 8.300 nan 0.000 0.479 143 T N 0.594 115.296 114.554 0.247 0.000 2.841 143 T HA 0.861 5.211 4.350 -0.000 0.000 0.296 143 T C -0.735 174.106 174.700 0.235 0.000 1.166 143 T CA -0.389 61.859 62.100 0.245 0.000 1.007 143 T CB 1.940 70.962 68.868 0.256 0.000 1.253 143 T HN 1.026 nan 8.240 nan 0.000 0.511 144 G N 1.356 110.320 108.800 0.273 0.000 2.355 144 G HA2 0.422 4.382 3.960 -0.000 0.000 0.296 144 G HA3 0.422 4.382 3.960 -0.000 0.000 0.296 144 G C -2.031 173.033 174.900 0.274 0.000 1.507 144 G CA -0.683 44.549 45.100 0.219 0.000 0.823 144 G HN 0.953 nan 8.290 nan 0.000 0.569 145 H N 0.635 119.771 119.070 0.111 0.000 2.569 145 H HA 0.771 5.327 4.556 -0.000 0.000 0.357 145 H C 0.669 176.030 175.328 0.056 0.000 1.153 145 H CA 0.652 56.751 56.048 0.085 0.000 1.193 145 H CB 1.882 31.689 29.762 0.075 0.000 1.602 145 H HN 1.126 nan 8.280 nan 0.000 0.523 146 S N 1.468 116.831 115.700 -0.562 0.000 3.790 146 S HA -0.318 4.152 4.470 -0.000 0.000 0.628 146 S C 1.534 175.920 174.600 -0.356 0.000 2.348 146 S CA 1.016 58.971 58.200 -0.407 0.000 3.927 146 S CB -1.257 61.703 63.200 -0.400 0.000 0.236 146 S HN 0.762 nan 8.310 nan 0.000 0.953 147 L N 2.518 123.386 121.223 -0.591 0.000 2.051 147 L HA 0.011 4.351 4.340 -0.000 0.000 0.214 147 L C 2.324 178.982 176.870 -0.354 0.000 1.076 147 L CA 3.327 57.860 54.840 -0.512 0.000 0.758 147 L CB -1.345 40.345 42.059 -0.615 0.000 0.890 147 L HN 0.778 nan 8.230 nan 0.000 0.433 148 G N -1.152 107.517 108.800 -0.218 0.000 2.442 148 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 148 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 148 G C 1.514 176.365 174.900 -0.081 0.000 1.141 148 G CA 0.604 45.658 45.100 -0.075 0.000 0.763 148 G HN 0.652 nan 8.290 nan 0.000 0.554 149 G N 0.908 109.650 108.800 -0.096 0.000 2.432 149 G HA2 0.073 4.033 3.960 -0.000 0.000 0.219 149 G HA3 0.073 4.033 3.960 -0.000 0.000 0.219 149 G C 1.970 176.762 174.900 -0.180 0.000 1.135 149 G CA 1.428 46.479 45.100 -0.082 0.000 0.767 149 G HN 0.634 nan 8.290 nan 0.000 0.550 150 A N 0.376 123.009 122.820 -0.312 0.000 1.929 150 A HA 0.218 4.538 4.320 -0.000 0.000 0.216 150 A C 2.391 179.738 177.584 -0.395 0.000 1.176 150 A CA 0.948 52.730 52.037 -0.425 0.000 0.628 150 A CB -0.260 18.154 19.000 -0.976 0.000 0.816 150 A HN 0.346 nan 8.150 nan 0.000 0.444 151 L N -0.849 120.084 121.223 -0.485 0.000 2.072 151 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 151 L C 3.082 179.436 176.870 -0.860 0.000 1.079 151 L CA 0.881 55.264 54.840 -0.762 0.000 0.752 151 L CB -0.627 40.707 42.059 -1.209 0.000 0.906 151 L HN 0.399 nan 8.230 nan 0.000 0.436 152 A N 0.051 122.593 122.820 -0.464 0.000 1.892 152 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 152 A C 2.387 179.907 177.584 -0.107 0.000 1.188 152 A CA 2.578 54.561 52.037 -0.091 0.000 0.631 152 A CB -1.023 18.084 19.000 0.178 0.000 0.822 152 A HN 0.395 nan 8.150 nan 0.000 0.447 153 T N -0.403 114.067 114.554 -0.139 0.000 2.708 153 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 153 T C 1.913 176.564 174.700 -0.081 0.000 1.037 153 T CA 1.619 63.658 62.100 -0.102 0.000 1.146 153 T CB -0.491 68.312 68.868 -0.107 0.000 0.865 153 T HN 0.173 nan 8.240 nan 0.000 0.435 154 V N 1.888 121.738 119.914 -0.107 0.000 2.261 154 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 154 V C 2.947 178.902 176.094 -0.230 0.000 1.047 154 V CA 1.737 64.040 62.300 0.007 0.000 1.015 154 V CB -1.322 30.540 31.823 0.066 0.000 0.642 154 V HN 0.531 nan 8.190 nan 0.000 0.446 155 A N 0.505 122.849 122.820 -0.793 0.000 1.978 155 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 155 A C 2.348 179.850 177.584 -0.135 0.000 1.170 155 A CA 2.091 53.393 52.037 -1.224 0.000 0.636 155 A CB -1.113 16.646 19.000 -2.068 0.000 0.810 155 A HN 0.571 nan 8.150 nan 0.000 0.448 156 G N -1.070 107.765 108.800 0.059 0.000 2.430 156 G HA2 0.149 4.109 3.960 -0.000 0.000 0.216 156 G HA3 0.149 4.109 3.960 -0.000 0.000 0.216 156 G C 1.663 176.588 174.900 0.042 0.000 1.146 156 G CA 1.097 46.245 45.100 0.079 0.000 0.793 156 G HN 0.742 nan 8.290 nan 0.000 0.537 157 A N 0.940 123.822 122.820 0.102 0.000 1.902 157 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 157 A C 2.086 179.852 177.584 0.302 0.000 1.181 157 A CA 2.091 54.287 52.037 0.265 0.000 0.623 157 A CB -0.420 18.893 19.000 0.521 0.000 0.818 157 A HN 0.276 nan 8.150 nan 0.000 0.443 158 D N -0.523 120.032 120.400 0.258 0.000 2.183 158 D HA -0.023 4.617 4.640 -0.000 0.000 0.203 158 D C 1.716 178.178 176.300 0.271 0.000 0.969 158 D CA 0.873 55.052 54.000 0.298 0.000 0.842 158 D CB -0.018 41.068 40.800 0.476 0.000 0.957 158 D HN 0.436 nan 8.370 nan 0.000 0.484 159 L N -0.639 120.732 121.223 0.246 0.000 2.515 159 L HA 0.221 4.561 4.340 -0.000 0.000 0.223 159 L C 1.174 178.042 176.870 -0.004 0.000 1.079 159 L CA -0.236 54.735 54.840 0.219 0.000 0.857 159 L CB 0.147 42.460 42.059 0.423 0.000 1.050 159 L HN -0.191 nan 8.230 nan 0.000 0.476 160 R N 0.239 120.709 120.500 -0.051 0.000 2.802 160 R HA 0.076 4.416 4.340 -0.000 0.000 0.264 160 R C 1.256 177.481 176.300 -0.126 0.000 0.996 160 R CA 1.227 57.232 56.100 -0.158 0.000 1.123 160 R CB -0.023 30.214 30.300 -0.105 0.000 0.996 160 R HN 0.304 nan 8.270 nan 0.000 0.444 161 G N 0.995 109.697 108.800 -0.162 0.000 2.184 161 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.264 161 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.264 161 G C 0.008 174.838 174.900 -0.117 0.000 0.975 161 G CA 0.700 45.738 45.100 -0.103 0.000 0.642 161 G HN 0.788 nan 8.290 nan 0.000 0.536 162 N N 0.306 118.879 118.700 -0.212 0.000 2.279 162 N HA 0.445 5.185 4.740 -0.000 0.000 0.226 162 N C 1.547 177.009 175.510 -0.080 0.000 1.126 162 N CA 0.635 53.618 53.050 -0.112 0.000 0.846 162 N CB 0.502 38.980 38.487 -0.015 0.000 1.050 162 N HN 1.136 nan 8.380 nan 0.000 0.502 163 G N 0.535 109.266 108.800 -0.116 0.000 2.238 163 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 163 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 163 G C -0.340 174.619 174.900 0.098 0.000 0.996 163 G CA -0.076 45.035 45.100 0.018 0.000 0.632 163 G HN 0.468 nan 8.290 nan 0.000 0.503 164 Y N 0.708 121.019 120.300 0.018 0.000 2.376 164 Y HA 0.786 5.335 4.550 -0.000 0.000 0.340 164 Y C -0.453 175.435 175.900 -0.020 0.000 0.965 164 Y CA -2.283 55.823 58.100 0.010 0.000 1.078 164 Y CB 1.073 39.549 38.460 0.027 0.000 1.193 164 Y HN -0.068 nan 8.280 nan 0.000 0.452 165 D N 3.460 123.891 120.400 0.051 0.000 2.443 165 D HA 0.251 4.891 4.640 -0.000 0.000 0.239 165 D C -0.461 175.821 176.300 -0.031 0.000 1.136 165 D CA 0.693 54.673 54.000 -0.034 0.000 0.879 165 D CB 0.859 41.658 40.800 -0.002 0.000 1.195 165 D HN 0.643 nan 8.370 nan 0.000 0.443 166 I N 2.338 122.814 120.570 -0.157 0.000 2.439 166 I HA 0.156 4.326 4.170 -0.000 0.000 0.285 166 I C -0.354 175.603 176.117 -0.268 0.000 1.021 166 I CA -0.880 60.253 61.300 -0.279 0.000 1.091 166 I CB 1.710 39.401 38.000 -0.515 0.000 1.242 166 I HN 0.007 nan 8.210 nan 0.000 0.439 167 D N 5.470 125.752 120.400 -0.198 0.000 2.225 167 D HA 0.484 5.124 4.640 -0.000 0.000 0.249 167 D C -0.484 175.726 176.300 -0.150 0.000 1.052 167 D CA -0.145 53.761 54.000 -0.156 0.000 0.909 167 D CB 2.690 43.489 40.800 -0.001 0.000 1.186 167 D HN 0.044 nan 8.370 nan 0.000 0.431 168 V N 2.304 122.100 119.914 -0.197 0.000 2.487 168 V HA 0.431 4.551 4.120 -0.000 0.000 0.298 168 V C -0.755 175.256 176.094 -0.139 0.000 1.028 168 V CA -0.762 61.487 62.300 -0.085 0.000 0.860 168 V CB 1.144 32.904 31.823 -0.106 0.000 0.991 168 V HN 0.341 nan 8.190 nan 0.000 0.427 169 F N 2.967 122.877 119.950 -0.068 0.000 2.500 169 F HA 0.568 5.095 4.527 -0.000 0.000 0.349 169 F C 0.428 176.132 175.800 -0.159 0.000 1.127 169 F CA -0.380 57.557 58.000 -0.104 0.000 0.998 169 F CB 2.119 41.099 39.000 -0.034 0.000 1.237 169 F HN 0.486 nan 8.300 nan 0.000 0.439 170 S N 2.828 118.394 115.700 -0.224 0.000 2.472 170 S HA 0.713 5.183 4.470 -0.000 0.000 0.303 170 S C -1.433 172.860 174.600 -0.512 0.000 1.099 170 S CA -0.580 57.494 58.200 -0.210 0.000 1.077 170 S CB 0.903 64.022 63.200 -0.135 0.000 1.031 170 S HN 0.408 nan 8.310 nan 0.000 0.487 171 Y N 1.114 121.341 120.300 -0.122 0.000 2.326 171 Y HA 0.577 5.127 4.550 -0.000 0.000 0.331 171 Y C 1.199 176.777 175.900 -0.538 0.000 0.962 171 Y CA -0.276 57.588 58.100 -0.394 0.000 1.167 171 Y CB 1.545 39.768 38.460 -0.395 0.000 1.148 171 Y HN 1.177 nan 8.280 nan 0.000 0.463 172 G N 2.178 110.697 108.800 -0.469 0.000 2.395 172 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.300 172 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.300 172 G C 0.302 175.237 174.900 0.059 0.000 0.998 172 G CA 0.238 45.347 45.100 0.014 0.000 1.046 172 G HN 0.973 nan 8.290 nan 0.000 0.513 173 A N 0.594 123.405 122.820 -0.014 0.000 2.407 173 A HA 0.731 5.051 4.320 -0.000 0.000 0.248 173 A C -0.770 176.888 177.584 0.125 0.000 1.082 173 A CA -0.678 51.360 52.037 0.002 0.000 0.785 173 A CB 0.711 19.686 19.000 -0.042 0.000 1.020 173 A HN 0.354 nan 8.150 nan 0.000 0.489 174 P HA 0.222 nan 4.420 nan 0.000 0.277 174 P C -0.566 176.870 177.300 0.226 0.000 1.271 174 P CA -0.540 62.674 63.100 0.191 0.000 0.795 174 P CB 0.523 32.363 31.700 0.233 0.000 1.101 175 R N -0.292 120.261 120.500 0.088 0.000 2.537 175 R HA 0.196 4.536 4.340 -0.000 0.000 0.280 175 R C 0.740 177.257 176.300 0.362 0.000 1.058 175 R CA -0.247 55.885 56.100 0.054 0.000 1.057 175 R CB 0.142 30.346 30.300 -0.160 0.000 0.973 175 R HN 0.249 nan 8.270 nan 0.000 0.438 176 V N 1.647 121.812 119.914 0.419 0.000 3.605 176 V HA 0.269 4.389 4.120 -0.000 0.000 0.284 176 V C 0.694 177.182 176.094 0.657 0.000 1.386 176 V CA 1.048 63.706 62.300 0.597 0.000 1.053 176 V CB 0.746 32.791 31.823 0.371 0.000 0.857 176 V HN 1.069 nan 8.190 nan 0.000 0.436 177 G N 0.455 109.569 108.800 0.523 0.000 2.348 177 G HA2 0.165 4.125 3.960 -0.000 0.000 0.296 177 G HA3 0.165 4.125 3.960 -0.000 0.000 0.296 177 G C -0.952 173.973 174.900 0.041 0.000 1.258 177 G CA -0.051 45.214 45.100 0.275 0.000 0.868 177 G HN 0.228 nan 8.290 nan 0.000 0.488 178 N N -0.389 118.324 118.700 0.022 0.000 2.328 178 N HA 0.208 4.947 4.740 -0.000 0.000 0.277 178 N C 1.220 176.773 175.510 0.072 0.000 1.286 178 N CA -0.080 52.956 53.050 -0.023 0.000 0.949 178 N CB 0.623 39.066 38.487 -0.075 0.000 1.136 178 N HN 0.623 nan 8.380 nan 0.000 0.550 179 R N -1.379 119.146 120.500 0.042 0.000 2.119 179 R HA 0.105 4.445 4.340 -0.000 0.000 0.222 179 R C 1.935 178.291 176.300 0.092 0.000 1.088 179 R CA 1.018 57.153 56.100 0.058 0.000 0.984 179 R CB -0.560 29.761 30.300 0.034 0.000 0.884 179 R HN 0.717 nan 8.270 nan 0.000 0.447 180 A N 0.615 123.490 122.820 0.091 0.000 1.908 180 A HA -0.209 4.110 4.320 -0.000 0.000 0.218 180 A C 1.882 179.606 177.584 0.233 0.000 1.181 180 A CA 1.167 53.272 52.037 0.113 0.000 0.627 180 A CB -0.691 18.340 19.000 0.052 0.000 0.818 180 A HN 0.408 nan 8.150 nan 0.000 0.445 181 F N 0.864 120.841 119.950 0.046 0.000 2.186 181 F HA 0.007 4.534 4.527 -0.000 0.000 0.299 181 F C 2.596 178.485 175.800 0.148 0.000 1.090 181 F CA 0.434 58.496 58.000 0.104 0.000 1.307 181 F CB -0.901 38.137 39.000 0.064 0.000 1.019 181 F HN 0.268 nan 8.300 nan 0.000 0.489 182 A N -0.285 122.612 122.820 0.128 0.000 1.908 182 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 182 A C 2.219 179.824 177.584 0.036 0.000 1.181 182 A CA 1.984 54.035 52.037 0.023 0.000 0.627 182 A CB -0.890 18.142 19.000 0.053 0.000 0.818 182 A HN 0.471 nan 8.150 nan 0.000 0.445 183 E N -1.705 118.554 120.200 0.100 0.000 2.072 183 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 183 E C 1.679 178.358 176.600 0.131 0.000 0.982 183 E CA 1.033 57.489 56.400 0.094 0.000 0.803 183 E CB -0.207 29.555 29.700 0.102 0.000 0.755 183 E HN 0.637 nan 8.360 nan 0.000 0.453 184 F N 1.001 120.987 119.950 0.060 0.000 2.075 184 F HA -0.150 4.377 4.527 -0.000 0.000 0.297 184 F C 1.739 177.543 175.800 0.007 0.000 1.113 184 F CA 1.335 59.380 58.000 0.076 0.000 1.218 184 F CB -0.250 38.877 39.000 0.211 0.000 0.984 184 F HN -0.040 nan 8.300 nan 0.000 0.472 185 L N -0.438 120.766 121.223 -0.031 0.000 2.187 185 L HA -0.238 4.102 4.340 -0.000 0.000 0.213 185 L C 2.192 178.931 176.870 -0.219 0.000 1.100 185 L CA 1.722 56.428 54.840 -0.224 0.000 0.765 185 L CB -1.124 40.772 42.059 -0.273 0.000 0.904 185 L HN 0.178 nan 8.230 nan 0.000 0.437 186 T N -1.078 113.390 114.554 -0.143 0.000 2.904 186 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 186 T C 1.590 176.206 174.700 -0.140 0.000 1.059 186 T CA 1.493 63.517 62.100 -0.126 0.000 1.137 186 T CB 0.032 68.858 68.868 -0.070 0.000 0.879 186 T HN 0.371 nan 8.240 nan 0.000 0.467 187 V N -1.434 118.391 119.914 -0.149 0.000 3.528 187 V HA 0.357 4.477 4.120 -0.000 0.000 0.294 187 V C 0.653 176.627 176.094 -0.200 0.000 1.404 187 V CA -0.557 61.661 62.300 -0.136 0.000 1.065 187 V CB -0.472 31.309 31.823 -0.070 0.000 0.904 187 V HN 0.256 nan 8.190 nan 0.000 0.435 188 Q N 2.255 121.845 119.800 -0.350 0.000 2.395 188 Q HA 0.298 4.638 4.340 -0.000 0.000 0.271 188 Q C 0.412 176.246 176.000 -0.278 0.000 1.026 188 Q CA 0.972 56.501 55.803 -0.456 0.000 0.900 188 Q CB 0.903 29.174 28.738 -0.777 0.000 1.266 188 Q HN 0.802 nan 8.270 nan 0.000 0.430 189 T N -1.266 113.158 114.554 -0.217 0.000 2.919 189 T HA 0.677 5.027 4.350 -0.000 0.000 0.282 189 T C 0.532 175.139 174.700 -0.155 0.000 1.020 189 T CA -0.181 61.826 62.100 -0.154 0.000 0.994 189 T CB 1.521 70.328 68.868 -0.102 0.000 1.180 189 T HN 0.967 nan 8.240 nan 0.000 0.566 190 G N -0.885 107.840 108.800 -0.124 0.000 2.204 190 G HA2 0.411 4.370 3.960 -0.000 0.000 0.244 190 G HA3 0.411 4.370 3.960 -0.000 0.000 0.244 190 G C 0.549 175.363 174.900 -0.145 0.000 1.062 190 G CA -0.026 45.001 45.100 -0.122 0.000 0.798 190 G HN 2.368 nan 8.290 nan 0.000 0.496 191 G N -2.127 106.587 108.800 -0.144 0.000 2.379 191 G HA2 0.534 4.494 3.960 -0.000 0.000 0.609 191 G HA3 0.534 4.494 3.960 -0.000 0.000 0.609 191 G C -0.604 174.160 174.900 -0.226 0.000 1.484 191 G CA 0.154 45.153 45.100 -0.168 0.000 0.921 191 G HN 1.245 nan 8.290 nan 0.000 0.658 192 T N 0.877 115.260 114.554 -0.285 0.000 2.855 192 T HA 0.645 4.995 4.350 -0.000 0.000 0.281 192 T C -0.295 174.032 174.700 -0.622 0.000 1.007 192 T CA -0.428 61.393 62.100 -0.465 0.000 1.009 192 T CB 1.681 70.189 68.868 -0.601 0.000 0.983 192 T HN 1.212 nan 8.240 nan 0.000 0.455 193 L N 3.252 124.115 121.223 -0.599 0.000 2.296 193 L HA 0.586 4.926 4.340 -0.000 0.000 0.286 193 L C -1.753 174.798 176.870 -0.532 0.000 1.023 193 L CA -0.552 53.992 54.840 -0.493 0.000 0.812 193 L CB 0.462 42.335 42.059 -0.310 0.000 1.223 193 L HN 0.606 nan 8.230 nan 0.000 0.421 194 Y N 4.618 124.687 120.300 -0.384 0.000 2.464 194 Y HA 0.491 5.040 4.550 -0.000 0.000 0.326 194 Y C 0.170 175.887 175.900 -0.305 0.000 0.969 194 Y CA -0.510 57.398 58.100 -0.320 0.000 1.270 194 Y CB 0.940 39.044 38.460 -0.594 0.000 1.103 194 Y HN 0.498 nan 8.280 nan 0.000 0.491 195 R N 3.997 124.492 120.500 -0.009 0.000 2.287 195 R HA 0.441 4.781 4.340 -0.000 0.000 0.327 195 R C -1.182 175.085 176.300 -0.054 0.000 1.109 195 R CA -0.487 55.547 56.100 -0.110 0.000 1.013 195 R CB 0.051 30.264 30.300 -0.145 0.000 1.126 195 R HN 0.628 nan 8.270 nan 0.000 0.503 196 I N 2.933 123.396 120.570 -0.177 0.000 2.342 196 I HA 0.149 4.318 4.170 -0.000 0.000 0.291 196 I C 0.597 176.833 176.117 0.200 0.000 1.010 196 I CA 0.009 61.300 61.300 -0.016 0.000 1.308 196 I CB 1.824 39.685 38.000 -0.232 0.000 1.400 196 I HN 0.466 nan 8.210 nan 0.000 0.488 197 T N 2.138 116.928 114.554 0.393 0.000 2.885 197 T HA 0.414 4.763 4.350 -0.000 0.000 0.285 197 T C -0.699 174.380 174.700 0.632 0.000 1.019 197 T CA -0.742 61.691 62.100 0.554 0.000 1.010 197 T CB 1.461 70.561 68.868 0.387 0.000 1.022 197 T HN 0.573 nan 8.240 nan 0.000 0.466 198 H N 2.583 121.910 119.070 0.428 0.000 2.481 198 H HA 0.310 4.866 4.556 -0.000 0.000 0.333 198 H C 1.186 176.639 175.328 0.207 0.000 1.066 198 H CA 0.258 56.300 56.048 -0.011 0.000 1.209 198 H CB 1.232 30.585 29.762 -0.682 0.000 1.445 198 H HN 1.163 nan 8.280 nan 0.000 0.488 199 T N 2.889 117.223 114.554 -0.366 0.000 4.458 199 T HA -0.422 3.928 4.350 -0.000 0.000 0.148 199 T C 0.999 175.899 174.700 0.333 0.000 1.722 199 T CA 1.964 63.977 62.100 -0.144 0.000 0.995 199 T CB -1.113 67.431 68.868 -0.540 0.000 1.125 199 T HN 0.801 nan 8.240 nan 0.000 0.424 200 N N 2.223 120.988 118.700 0.109 0.000 2.401 200 N HA 0.272 5.012 4.740 -0.000 0.000 0.264 200 N C -0.596 174.989 175.510 0.125 0.000 1.238 200 N CA 0.178 53.309 53.050 0.136 0.000 0.889 200 N CB 0.003 38.547 38.487 0.094 0.000 1.196 200 N HN 0.783 nan 8.380 nan 0.000 0.511 201 D N 0.717 121.216 120.400 0.165 0.000 2.474 201 D HA -0.117 4.523 4.640 -0.000 0.000 0.232 201 D C 1.016 177.437 176.300 0.200 0.000 1.177 201 D CA 0.033 54.182 54.000 0.249 0.000 0.876 201 D CB 0.806 41.860 40.800 0.424 0.000 1.208 201 D HN 0.284 nan 8.370 nan 0.000 0.464 202 I N 2.361 123.033 120.570 0.169 0.000 3.035 202 I HA -0.126 4.044 4.170 -0.000 0.000 0.271 202 I C 1.713 177.874 176.117 0.074 0.000 1.190 202 I CA 0.080 61.439 61.300 0.098 0.000 1.472 202 I CB 0.261 38.303 38.000 0.069 0.000 1.116 202 I HN 0.310 nan 8.210 nan 0.000 0.443 203 V N 2.467 122.414 119.914 0.055 0.000 2.407 203 V HA -0.104 4.016 4.120 -0.000 0.000 0.248 203 V C -0.798 175.374 176.094 0.130 0.000 1.055 203 V CA 1.726 64.054 62.300 0.046 0.000 1.049 203 V CB -1.982 29.748 31.823 -0.154 0.000 0.662 203 V HN 0.372 nan 8.190 nan 0.000 0.455 204 P HA 0.051 nan 4.420 nan 0.000 0.249 204 P C 1.302 178.759 177.300 0.261 0.000 1.229 204 P CA 0.710 63.983 63.100 0.287 0.000 0.788 204 P CB 0.027 31.891 31.700 0.273 0.000 1.072 205 R N -1.187 119.377 120.500 0.106 0.000 2.397 205 R HA 0.322 4.662 4.340 -0.000 0.000 0.241 205 R C 0.157 176.407 176.300 -0.084 0.000 0.914 205 R CA 0.266 56.376 56.100 0.017 0.000 1.071 205 R CB 0.146 30.465 30.300 0.031 0.000 1.116 205 R HN 0.128 nan 8.270 nan 0.000 0.524 206 L N 0.266 121.430 121.223 -0.098 0.000 2.371 206 L HA 0.599 4.939 4.340 -0.000 0.000 0.262 206 L C -2.468 174.254 176.870 -0.246 0.000 1.006 206 L CA -2.742 51.960 54.840 -0.230 0.000 0.818 206 L CB 2.384 44.351 42.059 -0.154 0.000 1.354 206 L HN -0.173 nan 8.230 nan 0.000 0.415 207 P HA 0.222 nan 4.420 nan 0.000 0.274 207 P C -2.599 174.264 177.300 -0.728 0.000 1.246 207 P CA -1.306 61.267 63.100 -0.878 0.000 0.795 207 P CB -0.102 30.885 31.700 -1.188 0.000 1.006 208 P HA 0.124 nan 4.420 nan 0.000 0.270 208 P C 0.962 178.224 177.300 -0.063 0.000 1.223 208 P CA -0.046 62.879 63.100 -0.291 0.000 0.785 208 P CB 0.418 32.010 31.700 -0.181 0.000 0.923 209 R N 1.867 122.358 120.500 -0.014 0.000 2.127 209 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 209 R C 1.239 177.575 176.300 0.060 0.000 1.134 209 R CA 1.397 57.522 56.100 0.041 0.000 0.975 209 R CB -0.460 29.842 30.300 0.003 0.000 0.865 209 R HN 0.626 nan 8.270 nan 0.000 0.447 210 E N -0.350 119.875 120.200 0.041 0.000 2.476 210 E HA -0.038 4.312 4.350 -0.000 0.000 0.191 210 E C 0.516 177.024 176.600 -0.153 0.000 1.064 210 E CA 0.295 56.671 56.400 -0.041 0.000 0.866 210 E CB -0.112 29.545 29.700 -0.072 0.000 0.952 210 E HN 0.264 nan 8.360 nan 0.000 0.492 211 F N 0.846 120.804 119.950 0.014 0.000 2.653 211 F HA 0.357 4.883 4.527 -0.000 0.000 0.304 211 F C 1.282 177.200 175.800 0.196 0.000 1.092 211 F CA 0.036 58.102 58.000 0.109 0.000 1.279 211 F CB 0.847 39.923 39.000 0.126 0.000 1.044 211 F HN 0.124 nan 8.300 nan 0.000 0.564 212 G N 0.298 109.233 108.800 0.226 0.000 2.303 212 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 212 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 212 G C -0.639 174.301 174.900 0.067 0.000 1.106 212 G CA -0.519 44.640 45.100 0.098 0.000 0.900 212 G HN 0.257 nan 8.290 nan 0.000 0.495 213 Y N -0.377 119.932 120.300 0.016 0.000 2.549 213 Y HA 0.807 5.357 4.550 -0.000 0.000 0.339 213 Y C 0.660 176.535 175.900 -0.042 0.000 1.053 213 Y CA -0.578 57.523 58.100 0.001 0.000 1.105 213 Y CB 2.501 40.946 38.460 -0.024 0.000 1.258 213 Y HN 0.243 nan 8.280 nan 0.000 0.478 214 S N -0.312 115.453 115.700 0.108 0.000 2.651 214 S HA 0.482 4.952 4.470 -0.000 0.000 0.279 214 S C -1.849 172.734 174.600 -0.028 0.000 1.148 214 S CA -0.734 57.480 58.200 0.024 0.000 0.837 214 S CB 1.264 64.492 63.200 0.046 0.000 1.138 214 S HN 0.517 nan 8.310 nan 0.000 0.478 215 H N 0.974 120.066 119.070 0.037 0.000 2.529 215 H HA 0.538 5.094 4.556 -0.000 0.000 0.348 215 H C 0.153 175.463 175.328 -0.031 0.000 1.152 215 H CA -0.548 55.501 56.048 0.001 0.000 1.202 215 H CB 1.599 31.355 29.762 -0.011 0.000 1.562 215 H HN 0.699 nan 8.280 nan 0.000 0.515 216 S N 1.131 116.902 115.700 0.118 0.000 2.608 216 S HA 0.329 4.799 4.470 -0.000 0.000 0.261 216 S C 0.501 175.078 174.600 -0.038 0.000 1.314 216 S CA -0.713 57.480 58.200 -0.012 0.000 0.992 216 S CB 1.308 64.454 63.200 -0.090 0.000 0.935 216 S HN 0.520 nan 8.310 nan 0.000 0.564 217 S N 0.961 116.621 115.700 -0.067 0.000 2.568 217 S HA 0.763 5.233 4.470 -0.000 0.000 0.293 217 S C -2.839 171.698 174.600 -0.106 0.000 1.089 217 S CA -1.596 56.555 58.200 -0.082 0.000 0.945 217 S CB 1.392 64.557 63.200 -0.060 0.000 1.077 217 S HN 0.720 nan 8.310 nan 0.000 0.485 218 P HA 0.409 nan 4.420 nan 0.000 0.310 218 P C -1.375 175.807 177.300 -0.197 0.000 1.309 218 P CA -0.487 62.512 63.100 -0.168 0.000 0.769 218 P CB 0.651 32.217 31.700 -0.224 0.000 1.327 219 E N -0.322 119.736 120.200 -0.238 0.000 2.191 219 E HA 0.276 4.626 4.350 -0.000 0.000 0.263 219 E C -1.387 175.101 176.600 -0.186 0.000 0.881 219 E CA -0.632 55.673 56.400 -0.159 0.000 0.757 219 E CB 0.731 30.365 29.700 -0.111 0.000 1.147 219 E HN 0.282 nan 8.360 nan 0.000 0.414 220 Y N 3.744 124.119 120.300 0.125 0.000 2.454 220 Y HA 0.234 4.784 4.550 -0.000 0.000 0.345 220 Y C -0.489 175.584 175.900 0.289 0.000 0.970 220 Y CA -0.550 57.691 58.100 0.235 0.000 1.204 220 Y CB 0.516 39.115 38.460 0.232 0.000 1.122 220 Y HN 0.494 nan 8.280 nan 0.000 0.514 221 W N 6.333 127.747 121.300 0.189 0.000 2.478 221 W HA 0.660 5.320 4.660 -0.000 0.000 0.318 221 W C -1.455 175.168 176.519 0.174 0.000 1.062 221 W CA -1.781 55.654 57.345 0.150 0.000 1.210 221 W CB 0.727 30.235 29.460 0.079 0.000 1.325 221 W HN 0.341 nan 8.180 nan 0.000 0.496 222 I N 7.354 127.785 120.570 -0.231 0.000 2.312 222 I HA 0.169 4.339 4.170 -0.000 0.000 0.290 222 I C 0.999 176.714 176.117 -0.670 0.000 1.008 222 I CA -0.358 60.780 61.300 -0.270 0.000 1.226 222 I CB 1.447 39.386 38.000 -0.102 0.000 1.371 222 I HN 0.478 nan 8.210 nan 0.000 0.468 223 K N 3.122 123.148 120.400 -0.623 0.000 2.379 223 K HA 0.089 4.409 4.320 -0.000 0.000 0.194 223 K C 0.683 177.106 176.600 -0.294 0.000 1.031 223 K CA 0.093 55.955 56.287 -0.709 0.000 1.037 223 K CB 0.237 32.420 32.500 -0.529 0.000 0.824 223 K HN 0.718 nan 8.250 nan 0.000 0.516 224 S N 0.504 116.131 115.700 -0.121 0.000 2.593 224 S HA 0.328 4.798 4.470 -0.000 0.000 0.269 224 S C 0.708 175.396 174.600 0.146 0.000 1.334 224 S CA -0.884 57.313 58.200 -0.005 0.000 1.015 224 S CB 1.371 64.576 63.200 0.008 0.000 0.912 224 S HN 0.215 nan 8.310 nan 0.000 0.541 225 G N 0.487 109.333 108.800 0.077 0.000 2.621 225 G HA2 0.448 4.408 3.960 -0.000 0.000 0.271 225 G HA3 0.448 4.408 3.960 -0.000 0.000 0.271 225 G C -0.261 174.697 174.900 0.097 0.000 1.236 225 G CA -0.780 44.365 45.100 0.077 0.000 0.958 225 G HN 0.759 nan 8.290 nan 0.000 0.512 226 T N 0.596 115.168 114.554 0.031 0.000 2.916 226 T HA 0.206 4.556 4.350 -0.000 0.000 0.303 226 T C 1.103 175.402 174.700 -0.668 0.000 1.025 226 T CA 0.366 62.369 62.100 -0.162 0.000 1.142 226 T CB 0.285 69.131 68.868 -0.038 0.000 0.947 226 T HN 0.623 nan 8.240 nan 0.000 0.544 227 L N 1.280 121.470 121.223 -1.720 0.000 4.232 227 L HA -0.158 4.182 4.340 -0.000 0.000 0.415 227 L C -0.215 176.057 176.870 -0.997 0.000 1.168 227 L CA 0.042 53.697 54.840 -1.976 0.000 0.966 227 L CB -1.800 39.702 42.059 -0.928 0.000 2.052 227 L HN 0.415 nan 8.230 nan 0.000 0.887 228 V N -0.982 118.638 119.914 -0.490 0.000 2.448 228 V HA 0.476 4.596 4.120 -0.000 0.000 0.295 228 V C -1.773 174.486 176.094 0.274 0.000 1.025 228 V CA -1.634 60.644 62.300 -0.038 0.000 0.859 228 V CB 1.726 33.529 31.823 -0.035 0.000 0.988 228 V HN -0.142 nan 8.190 nan 0.000 0.431 229 P HA 0.043 nan 4.420 nan 0.000 0.266 229 P C -0.483 176.931 177.300 0.189 0.000 1.186 229 P CA 0.197 63.451 63.100 0.257 0.000 0.767 229 P CB 0.356 32.153 31.700 0.163 0.000 0.820 230 V N 1.924 121.948 119.914 0.184 0.000 2.644 230 V HA 0.505 4.625 4.120 -0.000 0.000 0.295 230 V C 0.816 177.068 176.094 0.263 0.000 1.053 230 V CA -0.221 62.172 62.300 0.156 0.000 0.987 230 V CB 1.257 33.080 31.823 -0.001 0.000 1.006 230 V HN 0.739 nan 8.190 nan 0.000 0.472 231 T N 0.408 115.031 114.554 0.115 0.000 2.910 231 T HA 0.459 4.808 4.350 -0.000 0.000 0.287 231 T C 0.796 175.421 174.700 -0.125 0.000 1.050 231 T CA -0.776 61.256 62.100 -0.114 0.000 1.011 231 T CB 1.658 70.458 68.868 -0.114 0.000 1.195 231 T HN 0.699 nan 8.240 nan 0.000 0.540 232 R N 0.676 120.945 120.500 -0.384 0.000 2.276 232 R HA 0.063 4.403 4.340 -0.000 0.000 0.203 232 R C 1.149 177.464 176.300 0.025 0.000 1.017 232 R CA 1.099 57.139 56.100 -0.099 0.000 1.010 232 R CB -0.837 29.354 30.300 -0.182 0.000 0.900 232 R HN 0.632 nan 8.270 nan 0.000 0.469 233 N N 1.187 119.873 118.700 -0.023 0.000 2.331 233 N HA -0.102 4.638 4.740 -0.000 0.000 0.180 233 N C 0.644 176.174 175.510 0.033 0.000 1.019 233 N CA 1.189 54.245 53.050 0.010 0.000 0.881 233 N CB 0.012 38.490 38.487 -0.015 0.000 0.972 233 N HN 0.252 nan 8.380 nan 0.000 0.435 234 D N 0.424 120.843 120.400 0.032 0.000 2.363 234 D HA 0.031 4.670 4.640 -0.000 0.000 0.220 234 D C 0.135 176.445 176.300 0.017 0.000 0.994 234 D CA 0.527 54.527 54.000 0.001 0.000 0.890 234 D CB 0.334 41.125 40.800 -0.014 0.000 0.906 234 D HN 0.358 nan 8.370 nan 0.000 0.530 235 I N 1.453 122.104 120.570 0.135 0.000 2.331 235 I HA 0.142 4.311 4.170 -0.000 0.000 0.292 235 I C -0.185 176.085 176.117 0.255 0.000 0.998 235 I CA -0.633 60.807 61.300 0.234 0.000 1.267 235 I CB 1.924 40.184 38.000 0.433 0.000 1.386 235 I HN -0.391 nan 8.210 nan 0.000 0.476 236 V N 6.369 126.445 119.914 0.271 0.000 2.459 236 V HA 0.324 4.443 4.120 -0.000 0.000 0.295 236 V C 0.062 176.302 176.094 0.243 0.000 1.029 236 V CA -0.904 61.554 62.300 0.264 0.000 0.874 236 V CB 1.814 33.822 31.823 0.308 0.000 0.985 236 V HN 0.636 nan 8.190 nan 0.000 0.438 237 K N 4.979 125.464 120.400 0.140 0.000 2.253 237 K HA 0.486 4.806 4.320 -0.000 0.000 0.277 237 K C -1.237 175.329 176.600 -0.057 0.000 1.053 237 K CA -0.554 55.689 56.287 -0.073 0.000 0.892 237 K CB 0.703 33.163 32.500 -0.065 0.000 1.102 237 K HN 0.478 nan 8.250 nan 0.000 0.469 238 I N 3.755 124.260 120.570 -0.108 0.000 2.362 238 I HA 0.255 4.424 4.170 -0.000 0.000 0.289 238 I C -0.195 175.860 176.117 -0.103 0.000 0.994 238 I CA -0.732 60.527 61.300 -0.069 0.000 1.158 238 I CB 1.287 39.247 38.000 -0.066 0.000 1.315 238 I HN 0.666 nan 8.210 nan 0.000 0.451 239 E N 3.558 123.716 120.200 -0.069 0.000 2.191 239 E HA 0.721 5.071 4.350 -0.000 0.000 0.278 239 E C -0.173 176.397 176.600 -0.050 0.000 0.972 239 E CA -0.204 56.157 56.400 -0.064 0.000 0.804 239 E CB 1.606 31.280 29.700 -0.044 0.000 1.110 239 E HN 0.846 nan 8.360 nan 0.000 0.394 240 G N 2.988 111.760 108.800 -0.047 0.000 2.885 240 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.685 240 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.685 240 G C -0.634 174.251 174.900 -0.026 0.000 1.216 240 G CA -0.844 44.236 45.100 -0.033 0.000 0.790 240 G HN 0.531 nan 8.290 nan 0.000 0.631 241 I N 2.309 122.872 120.570 -0.012 0.000 2.618 241 I HA 0.116 4.286 4.170 -0.000 0.000 0.284 241 I C 0.698 176.822 176.117 0.012 0.000 1.146 241 I CA 0.421 61.725 61.300 0.007 0.000 1.425 241 I CB 0.491 38.498 38.000 0.013 0.000 1.383 241 I HN 0.696 nan 8.210 nan 0.000 0.562 242 D N 3.704 124.124 120.400 0.034 0.000 2.751 242 D HA -0.180 4.460 4.640 -0.000 0.000 0.233 242 D C 0.288 176.588 176.300 -0.001 0.000 1.149 242 D CA 0.805 54.824 54.000 0.031 0.000 0.682 242 D CB -1.009 39.803 40.800 0.020 0.000 1.068 242 D HN 0.670 nan 8.370 nan 0.000 0.429 243 A N 0.589 123.397 122.820 -0.019 0.000 2.483 243 A HA 0.433 4.753 4.320 -0.000 0.000 0.238 243 A C 1.179 178.717 177.584 -0.077 0.000 1.070 243 A CA 0.780 52.787 52.037 -0.049 0.000 0.770 243 A CB 0.485 19.446 19.000 -0.065 0.000 1.008 243 A HN 0.320 nan 8.150 nan 0.000 0.497 244 T N -1.272 113.229 114.554 -0.089 0.000 2.952 244 T HA 0.695 5.045 4.350 -0.000 0.000 0.286 244 T C 0.853 175.451 174.700 -0.171 0.000 1.024 244 T CA 0.221 62.245 62.100 -0.126 0.000 1.029 244 T CB 1.643 70.460 68.868 -0.085 0.000 1.094 244 T HN 2.349 nan 8.240 nan 0.000 0.515 245 G N -0.363 108.284 108.800 -0.255 0.000 2.284 245 G HA2 0.088 4.048 3.960 -0.000 0.000 0.201 245 G HA3 0.088 4.048 3.960 -0.000 0.000 0.201 245 G C 0.439 174.997 174.900 -0.570 0.000 0.998 245 G CA 0.132 45.072 45.100 -0.266 0.000 0.651 245 G HN 1.292 nan 8.290 nan 0.000 0.489 246 G N -0.250 108.051 108.800 -0.832 0.000 3.407 246 G HA2 0.427 4.387 3.960 -0.000 0.000 0.187 246 G HA3 0.427 4.387 3.960 -0.000 0.000 0.187 246 G C 0.929 174.788 174.900 -1.734 0.000 1.262 246 G CA 0.967 45.043 45.100 -1.708 0.000 0.808 246 G HN 0.319 nan 8.290 nan 0.000 0.687 247 N N 0.479 118.547 118.700 -1.053 0.000 2.270 247 N HA -0.115 4.625 4.740 -0.000 0.000 0.181 247 N C 0.561 175.943 175.510 -0.214 0.000 1.016 247 N CA 0.612 53.436 53.050 -0.376 0.000 0.870 247 N CB -0.111 38.354 38.487 -0.037 0.000 0.979 247 N HN 0.276 nan 8.380 nan 0.000 0.431 248 N N 1.742 120.316 118.700 -0.210 0.000 3.103 248 N HA 0.012 4.752 4.740 -0.000 0.000 0.305 248 N C -1.148 174.284 175.510 -0.130 0.000 1.232 248 N CA 0.230 53.216 53.050 -0.106 0.000 1.190 248 N CB -0.149 38.310 38.487 -0.047 0.000 1.461 248 N HN 0.298 nan 8.380 nan 0.000 0.538 249 Q N 0.605 120.335 119.800 -0.117 0.000 2.351 249 Q HA 0.401 4.741 4.340 -0.000 0.000 0.273 249 Q C -1.851 174.122 176.000 -0.044 0.000 1.077 249 Q CA -1.906 53.841 55.803 -0.094 0.000 0.843 249 Q CB 1.998 30.674 28.738 -0.104 0.000 1.367 249 Q HN 0.329 nan 8.270 nan 0.000 0.449 250 P HA -0.012 nan 4.420 nan 0.000 0.255 250 P C -0.735 176.563 177.300 -0.004 0.000 1.301 250 P CA 0.266 63.356 63.100 -0.016 0.000 0.817 250 P CB 0.105 31.796 31.700 -0.015 0.000 1.259 251 N N 0.823 119.524 118.700 0.002 0.000 2.364 251 N HA 0.125 4.865 4.740 -0.000 0.000 0.264 251 N C 0.364 175.885 175.510 0.019 0.000 1.263 251 N CA -0.784 52.274 53.050 0.014 0.000 0.959 251 N CB 0.029 38.530 38.487 0.023 0.000 1.204 251 N HN -0.141 nan 8.380 nan 0.000 0.550 252 I N -0.039 120.545 120.570 0.024 0.000 2.575 252 I HA 0.209 4.379 4.170 -0.000 0.000 0.285 252 I C -1.787 174.352 176.117 0.036 0.000 1.085 252 I CA -1.283 60.033 61.300 0.027 0.000 1.403 252 I CB 0.327 38.343 38.000 0.027 0.000 1.409 252 I HN 0.513 nan 8.210 nan 0.000 0.557 253 P HA 0.479 nan 4.420 nan 0.000 0.314 253 P C -1.434 175.903 177.300 0.063 0.000 1.306 253 P CA -0.302 62.831 63.100 0.056 0.000 0.782 253 P CB 1.467 33.200 31.700 0.055 0.000 1.337 254 D N -2.147 118.303 120.400 0.083 0.000 2.736 254 D HA 0.309 4.949 4.640 -0.000 0.000 0.223 254 D C 0.596 176.978 176.300 0.137 0.000 1.231 254 D CA -0.549 53.508 54.000 0.094 0.000 0.818 254 D CB 1.187 42.038 40.800 0.085 0.000 1.587 254 D HN 0.097 nan 8.370 nan 0.000 0.463 255 I N 2.136 122.790 120.570 0.141 0.000 2.628 255 I HA 0.089 4.258 4.170 -0.000 0.000 0.255 255 I C -0.971 175.288 176.117 0.236 0.000 1.119 255 I CA -0.195 61.220 61.300 0.191 0.000 1.448 255 I CB -0.924 37.170 38.000 0.158 0.000 1.133 255 I HN 0.335 nan 8.210 nan 0.000 0.438 256 P HA -0.153 nan 4.420 nan 0.000 0.218 256 P C 1.503 178.939 177.300 0.226 0.000 1.148 256 P CA 1.563 64.764 63.100 0.169 0.000 0.822 256 P CB 0.004 31.763 31.700 0.098 0.000 0.784 257 A N -0.934 122.029 122.820 0.240 0.000 1.972 257 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 257 A C 2.197 180.054 177.584 0.455 0.000 1.169 257 A CA 1.774 54.002 52.037 0.318 0.000 0.635 257 A CB -1.697 17.382 19.000 0.131 0.000 0.810 257 A HN 0.209 nan 8.150 nan 0.000 0.446 258 H N 0.219 119.507 119.070 0.363 0.000 2.387 258 H HA 0.025 4.581 4.556 -0.000 0.000 0.299 258 H C 1.272 176.946 175.328 0.577 0.000 1.090 258 H CA 1.718 58.064 56.048 0.497 0.000 1.332 258 H CB -0.208 29.779 29.762 0.375 0.000 1.386 258 H HN 0.394 nan 8.280 nan 0.000 0.516 259 L N -0.666 120.741 121.223 0.306 0.000 2.627 259 L HA 0.056 4.396 4.340 -0.000 0.000 0.232 259 L C 0.128 177.114 176.870 0.194 0.000 1.150 259 L CA -0.176 54.751 54.840 0.145 0.000 0.917 259 L CB -0.063 42.069 42.059 0.121 0.000 1.104 259 L HN 0.363 nan 8.230 nan 0.000 0.445 260 W N 0.454 121.720 121.300 -0.056 0.000 2.516 260 W HA 0.297 4.957 4.660 -0.000 0.000 0.293 260 W C -1.865 174.332 176.519 -0.537 0.000 1.006 260 W CA -0.603 56.602 57.345 -0.233 0.000 1.483 260 W CB 1.114 30.434 29.460 -0.233 0.000 1.316 260 W HN -0.072 nan 8.180 nan 0.000 0.411 261 Y N 7.066 127.051 120.300 -0.525 0.000 2.842 261 Y HA 0.184 4.734 4.550 -0.000 0.000 0.334 261 Y C 0.363 176.024 175.900 -0.398 0.000 1.019 261 Y CA -0.233 57.640 58.100 -0.379 0.000 1.258 261 Y CB -0.058 38.383 38.460 -0.032 0.000 1.106 261 Y HN 0.420 nan 8.280 nan 0.000 0.545 262 F N -0.706 118.887 119.950 -0.596 0.000 2.594 262 F HA -0.329 4.198 4.527 -0.000 0.000 0.577 262 F C 1.132 176.458 175.800 -0.790 0.000 0.509 262 F CA 1.376 59.069 58.000 -0.512 0.000 0.935 262 F CB -1.420 37.385 39.000 -0.326 0.000 1.720 262 F HN 0.534 nan 8.300 nan 0.000 0.260 263 G N -1.053 107.156 108.800 -0.986 0.000 2.606 263 G HA2 0.548 4.508 3.960 -0.000 0.000 0.300 263 G HA3 0.548 4.508 3.960 -0.000 0.000 0.300 263 G C -1.871 172.316 174.900 -1.187 0.000 1.360 263 G CA -0.558 43.863 45.100 -1.132 0.000 0.783 263 G HN 0.255 nan 8.290 nan 0.000 0.484 264 L N 0.484 121.325 121.223 -0.637 0.000 2.380 264 L HA 0.783 5.123 4.340 -0.000 0.000 0.273 264 L C -0.166 176.554 176.870 -0.251 0.000 1.138 264 L CA -0.208 54.522 54.840 -0.183 0.000 0.832 264 L CB 0.602 42.712 42.059 0.086 0.000 1.124 264 L HN 0.524 nan 8.230 nan 0.000 0.454 265 I N 3.711 124.124 120.570 -0.262 0.000 2.752 265 I HA 0.522 4.692 4.170 -0.000 0.000 0.295 265 I C 0.612 176.348 176.117 -0.635 0.000 1.219 265 I CA 0.191 61.232 61.300 -0.431 0.000 1.030 265 I CB 1.993 39.695 38.000 -0.498 0.000 1.259 265 I HN 0.695 nan 8.210 nan 0.000 0.423 266 G N 3.567 111.808 108.800 -0.932 0.000 2.141 266 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.242 266 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.242 266 G C 0.075 174.504 174.900 -0.786 0.000 0.982 266 G CA 0.391 44.708 45.100 -1.305 0.000 0.662 266 G HN 0.979 nan 8.290 nan 0.000 0.527 267 T N -1.224 113.032 114.554 -0.495 0.000 3.225 267 T HA 0.448 4.798 4.350 -0.000 0.000 0.356 267 T C -0.809 173.812 174.700 -0.132 0.000 1.460 267 T CA 0.307 62.278 62.100 -0.214 0.000 1.126 267 T CB 0.725 69.531 68.868 -0.103 0.000 1.321 267 T HN 0.777 nan 8.240 nan 0.000 0.478 268 c N 5.715 124.278 118.600 -0.061 0.000 2.298 268 c HA 0.602 5.172 4.570 -0.000 0.000 0.323 268 c C 1.132 175.214 174.090 -0.014 0.000 1.284 268 c CA -1.056 55.254 56.329 -0.032 0.000 1.577 268 c CB -0.637 41.871 42.510 -0.005 0.000 2.249 268 c HN 0.932 nan 8.230 nan 0.000 0.497 269 L N 0.000 121.218 121.223 -0.008 0.000 2.949 269 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 269 L CA 0.000 54.840 54.840 0.001 0.000 0.813 269 L CB 0.000 42.062 42.059 0.005 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502