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 3dbd_1_A DATA FIRST_RESID 24 DATA SEQUENCE KEIPDVLVDP RTMKRYMRGR FLGKGGFAKC YEITDMDTKE VFAGKVVPKS DATA SEQUENCE MLLKPHQKEK MSTEIAIHKS LDNPHVVGFH GFFEDDDFVY VVLEICRRRS DATA SEQUENCE LLELHKRRKA VTEPEARYFM RQTIQGVQYL HNNRVIHRDL KLGNLFLNDD DATA SEQUENCE MDVKIGDFGL ATKIXXXXXX XXXXXXXXXX XXXXXXXXXX HSFEVDIWSL DATA SEQUENCE GCILYTLLVG KPPFETSCLK ETYIRIKKNE YSVPRHINPV ASALIRRMLH DATA SEQUENCE ADPTLRPSVA ELLTDEFFTS GYAPMRLPTS CLTVPPR 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.764 176.600 0.274 0.000 0.988 24 K CA 0.000 56.383 56.287 0.160 0.000 0.838 24 K CB 0.000 32.567 32.500 0.111 0.000 1.064 25 E N 3.712 124.034 120.200 0.204 0.000 2.316 25 E HA 0.203 4.552 4.350 -0.000 0.000 0.275 25 E C -0.567 176.147 176.600 0.191 0.000 1.029 25 E CA -0.207 56.283 56.400 0.150 0.000 0.871 25 E CB 0.556 30.307 29.700 0.085 0.000 1.022 25 E HN 0.415 nan 8.360 nan 0.000 0.418 26 I N 7.287 127.829 120.570 -0.046 0.000 2.452 26 I HA 0.158 4.328 4.170 -0.000 0.000 0.287 26 I C -1.801 174.266 176.117 -0.084 0.000 1.079 26 I CA -1.906 59.240 61.300 -0.257 0.000 1.387 26 I CB 0.591 38.255 38.000 -0.561 0.000 1.404 26 I HN 0.466 nan 8.210 nan 0.000 0.522 27 P HA -0.002 nan 4.420 nan 0.000 0.266 27 P C -0.274 177.000 177.300 -0.043 0.000 1.193 27 P CA 0.092 63.208 63.100 0.027 0.000 0.770 27 P CB 0.585 32.331 31.700 0.077 0.000 0.836 28 D N 0.162 120.543 120.400 -0.032 0.000 2.183 28 D HA -0.038 4.602 4.640 -0.000 0.000 0.203 28 D C 0.199 176.480 176.300 -0.032 0.000 0.969 28 D CA 1.190 55.166 54.000 -0.040 0.000 0.842 28 D CB 0.011 40.799 40.800 -0.020 0.000 0.957 28 D HN 0.070 nan 8.370 nan 0.000 0.484 29 V N 1.491 121.390 119.914 -0.025 0.000 2.448 29 V HA 0.320 4.440 4.120 -0.000 0.000 0.295 29 V C -0.414 175.655 176.094 -0.042 0.000 1.025 29 V CA -0.734 61.549 62.300 -0.027 0.000 0.859 29 V CB 1.860 33.664 31.823 -0.031 0.000 0.988 29 V HN 0.011 nan 8.190 nan 0.000 0.431 30 L N 6.377 127.576 121.223 -0.041 0.000 2.276 30 L HA 0.669 5.009 4.340 -0.000 0.000 0.286 30 L C -0.312 176.519 176.870 -0.065 0.000 1.024 30 L CA -0.717 54.074 54.840 -0.082 0.000 0.826 30 L CB 1.468 43.429 42.059 -0.163 0.000 1.211 30 L HN 0.560 nan 8.230 nan 0.000 0.422 31 V N -0.651 119.185 119.914 -0.130 0.000 2.581 31 V HA 0.673 4.793 4.120 -0.000 0.000 0.303 31 V C -0.717 175.134 176.094 -0.404 0.000 1.041 31 V CA -0.675 61.467 62.300 -0.263 0.000 0.907 31 V CB 2.027 33.744 31.823 -0.176 0.000 0.994 31 V HN 0.718 nan 8.190 nan 0.000 0.442 32 D N 2.585 122.597 120.400 -0.646 0.000 2.350 32 D HA 0.504 5.144 4.640 -0.000 0.000 0.245 32 D C -2.449 173.665 176.300 -0.309 0.000 1.036 32 D CA -2.192 51.408 54.000 -0.668 0.000 0.848 32 D CB 2.265 42.310 40.800 -1.257 0.000 1.307 32 D HN 0.263 nan 8.370 nan 0.000 0.469 33 P HA -0.104 nan 4.420 nan 0.000 0.218 33 P C 1.439 178.673 177.300 -0.109 0.000 1.149 33 P CA 2.274 65.313 63.100 -0.101 0.000 0.817 33 P CB 0.159 31.832 31.700 -0.045 0.000 0.785 34 R N 0.109 120.534 120.500 -0.126 0.000 2.082 34 R HA -0.071 4.269 4.340 -0.000 0.000 0.218 34 R C 2.407 178.643 176.300 -0.107 0.000 1.171 34 R CA 2.438 58.478 56.100 -0.099 0.000 0.914 34 R CB -2.625 27.623 30.300 -0.087 0.000 0.806 34 R HN 0.385 nan 8.270 nan 0.000 0.453 35 T N -2.445 112.029 114.554 -0.134 0.000 2.962 35 T HA 0.004 4.354 4.350 -0.000 0.000 0.270 35 T C 1.101 175.709 174.700 -0.155 0.000 1.088 35 T CA 1.163 63.190 62.100 -0.122 0.000 1.127 35 T CB -0.220 68.581 68.868 -0.112 0.000 0.883 35 T HN 0.500 nan 8.240 nan 0.000 0.493 36 M N 0.654 120.135 119.600 -0.199 0.000 2.360 36 M HA -0.143 4.337 4.480 -0.000 0.000 0.202 36 M C -0.546 175.611 176.300 -0.237 0.000 0.390 36 M CA 0.821 56.001 55.300 -0.200 0.000 0.470 36 M CB -1.666 30.852 32.600 -0.136 0.000 1.637 36 M HN 0.534 nan 8.290 nan 0.000 0.885 37 K N 0.237 120.435 120.400 -0.336 0.000 2.118 37 K HA 0.731 5.051 4.320 -0.000 0.000 0.254 37 K C 0.636 176.895 176.600 -0.567 0.000 0.961 37 K CA -0.317 55.701 56.287 -0.448 0.000 0.876 37 K CB 1.164 33.329 32.500 -0.557 0.000 1.077 37 K HN 0.398 nan 8.250 nan 0.000 0.440 38 R N 2.228 122.413 120.500 -0.525 0.000 2.338 38 R HA 0.352 4.692 4.340 -0.000 0.000 0.317 38 R C -1.284 174.727 176.300 -0.481 0.000 0.968 38 R CA -0.426 55.431 56.100 -0.405 0.000 0.849 38 R CB 0.026 30.193 30.300 -0.221 0.000 1.128 38 R HN 0.648 nan 8.270 nan 0.000 0.448 39 Y N 1.854 122.102 120.300 -0.086 0.000 2.328 39 Y HA 0.390 4.939 4.550 -0.000 0.000 0.333 39 Y C 0.646 176.522 175.900 -0.039 0.000 0.958 39 Y CA -0.710 57.366 58.100 -0.039 0.000 1.167 39 Y CB 2.302 40.753 38.460 -0.015 0.000 1.151 39 Y HN 0.655 nan 8.280 nan 0.000 0.470 40 M N 5.230 124.907 119.600 0.128 0.000 2.146 40 M HA 0.249 4.729 4.480 -0.000 0.000 0.352 40 M C -0.013 176.330 176.300 0.072 0.000 1.343 40 M CA -0.307 55.032 55.300 0.066 0.000 1.115 40 M CB 0.376 33.004 32.600 0.047 0.000 1.657 40 M HN 0.681 nan 8.290 nan 0.000 0.471 41 R N 4.187 124.700 120.500 0.021 0.000 2.291 41 R HA 0.260 4.600 4.340 -0.000 0.000 0.333 41 R C 0.175 176.502 176.300 0.044 0.000 1.082 41 R CA 0.157 56.254 56.100 -0.004 0.000 0.948 41 R CB 0.238 30.448 30.300 -0.150 0.000 1.009 41 R HN 0.969 nan 8.270 nan 0.000 0.460 42 G N 3.754 112.622 108.800 0.113 0.000 2.975 42 G HA2 0.093 4.053 3.960 -0.000 0.000 0.159 42 G HA3 0.093 4.053 3.960 -0.000 0.000 0.159 42 G C -0.602 174.427 174.900 0.215 0.000 1.525 42 G CA -0.707 44.471 45.100 0.130 0.000 1.075 42 G HN 0.725 nan 8.290 nan 0.000 0.574 43 R N -0.968 119.639 120.500 0.179 0.000 2.643 43 R HA 0.283 4.623 4.340 -0.000 0.000 0.270 43 R C -0.594 175.848 176.300 0.237 0.000 1.061 43 R CA -0.543 55.675 56.100 0.196 0.000 1.107 43 R CB 0.468 30.835 30.300 0.112 0.000 0.999 43 R HN 0.241 nan 8.270 nan 0.000 0.460 44 F N 3.014 122.995 119.950 0.051 0.000 2.471 44 F HA 0.114 4.640 4.527 -0.000 0.000 0.353 44 F C 0.426 176.119 175.800 -0.179 0.000 1.113 44 F CA -0.120 57.743 58.000 -0.227 0.000 1.262 44 F CB 0.723 39.602 39.000 -0.202 0.000 1.146 44 F HN 0.488 nan 8.300 nan 0.000 0.578 45 L N 4.014 124.609 121.223 -1.047 0.000 2.653 45 L HA 0.505 4.845 4.340 -0.000 0.000 0.230 45 L C 0.838 177.228 176.870 -0.799 0.000 1.055 45 L CA 0.380 54.820 54.840 -0.667 0.000 0.880 45 L CB 0.239 42.067 42.059 -0.386 0.000 1.195 45 L HN 0.870 nan 8.230 nan 0.000 0.492 46 G N 0.627 108.594 108.800 -1.389 0.000 2.343 46 G HA2 0.199 4.159 3.960 -0.000 0.000 0.289 46 G HA3 0.199 4.159 3.960 -0.000 0.000 0.289 46 G C -2.011 172.620 174.900 -0.449 0.000 1.295 46 G CA -0.716 43.936 45.100 -0.746 0.000 0.869 46 G HN 0.000 nan 8.290 nan 0.000 0.522 47 K N -1.261 119.096 120.400 -0.072 0.000 2.469 47 K HA 0.751 5.071 4.320 -0.000 0.000 0.254 47 K C -0.388 176.234 176.600 0.035 0.000 0.939 47 K CA -0.769 55.544 56.287 0.044 0.000 0.812 47 K CB 2.713 35.311 32.500 0.164 0.000 1.301 47 K HN 1.367 nan 8.250 nan 0.000 0.433 48 G N 0.894 109.721 108.800 0.045 0.000 3.764 48 G HA2 0.494 4.453 3.960 -0.000 0.000 0.333 48 G HA3 0.494 4.453 3.960 -0.000 0.000 0.333 48 G C 0.567 175.499 174.900 0.053 0.000 1.551 48 G CA -0.103 45.026 45.100 0.049 0.000 0.995 48 G HN 1.033 nan 8.290 nan 0.000 0.485 49 G N 0.687 109.518 108.800 0.053 0.000 4.610 49 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.323 49 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.323 49 G C 1.370 176.303 174.900 0.056 0.000 1.377 49 G CA 1.506 46.636 45.100 0.051 0.000 1.023 49 G HN 1.663 nan 8.290 nan 0.000 0.755 50 F N 1.264 121.247 119.950 0.055 0.000 2.727 50 F HA 0.830 5.357 4.527 -0.000 0.000 0.302 50 F C 1.770 177.614 175.800 0.073 0.000 1.107 50 F CA 1.188 59.225 58.000 0.062 0.000 1.277 50 F CB -0.300 nan 39.000 nan 0.000 1.079 50 F HN 1.494 nan 8.300 nan 0.000 0.594 51 A N 0.877 123.736 122.820 0.064 0.000 2.316 51 A HA 0.613 4.932 4.320 -0.000 0.000 0.284 51 A C -0.057 177.574 177.584 0.077 0.000 1.115 51 A CA -0.435 51.639 52.037 0.063 0.000 0.812 51 A CB 0.259 19.284 19.000 0.042 0.000 1.064 51 A HN 0.478 nan 8.150 nan 0.000 0.489 52 K N 0.764 121.222 120.400 0.097 0.000 2.426 52 K HA 0.424 4.744 4.320 -0.000 0.000 0.254 52 K C -1.418 175.214 176.600 0.055 0.000 0.936 52 K CA -0.371 55.989 56.287 0.121 0.000 0.801 52 K CB 1.920 34.594 32.500 0.290 0.000 1.139 52 K HN 0.675 nan 8.250 nan 0.000 0.424 53 C N 4.086 123.278 119.300 -0.181 0.000 2.330 53 C HA 0.574 5.033 4.460 -0.000 0.000 0.344 53 C C -1.035 173.702 174.990 -0.421 0.000 1.273 53 C CA -0.384 58.510 59.018 -0.206 0.000 1.879 53 C CB -0.693 26.915 27.740 -0.221 0.000 2.376 53 C HN 0.745 nan 8.230 nan 0.000 0.534 54 Y N 2.282 122.541 120.300 -0.070 0.000 2.512 54 Y HA 0.384 4.934 4.550 -0.000 0.000 0.348 54 Y C 0.047 175.931 175.900 -0.027 0.000 0.990 54 Y CA -0.606 57.480 58.100 -0.024 0.000 1.033 54 Y CB 1.142 39.633 38.460 0.051 0.000 1.259 54 Y HN 0.661 nan 8.280 nan 0.000 0.461 55 E N 4.606 124.887 120.200 0.135 0.000 2.104 55 E HA 0.290 4.640 4.350 -0.000 0.000 0.278 55 E C -0.990 175.681 176.600 0.119 0.000 1.127 55 E CA -0.226 56.225 56.400 0.085 0.000 0.897 55 E CB 0.143 29.874 29.700 0.051 0.000 1.043 55 E HN 0.565 nan 8.360 nan 0.000 0.410 56 I N 1.462 122.097 120.570 0.108 0.000 2.460 56 I HA 0.487 4.657 4.170 -0.000 0.000 0.298 56 I C -0.555 175.675 176.117 0.190 0.000 0.989 56 I CA -0.763 60.613 61.300 0.127 0.000 1.173 56 I CB 2.145 40.181 38.000 0.062 0.000 1.338 56 I HN 0.126 nan 8.210 nan 0.000 0.456 57 T N 3.423 118.107 114.554 0.216 0.000 2.792 57 T HA 0.195 4.545 4.350 -0.000 0.000 0.280 57 T C -0.519 174.363 174.700 0.303 0.000 0.990 57 T CA -0.376 61.860 62.100 0.226 0.000 0.960 57 T CB 1.212 70.150 68.868 0.115 0.000 0.939 57 T HN 0.655 nan 8.240 nan 0.000 0.439 58 D N 3.195 123.811 120.400 0.360 0.000 2.382 58 D HA 0.046 4.686 4.640 -0.000 0.000 0.259 58 D C 0.997 177.308 176.300 0.019 0.000 1.224 58 D CA 0.035 54.127 54.000 0.154 0.000 0.894 58 D CB 0.723 41.647 40.800 0.206 0.000 1.127 58 D HN 0.518 nan 8.370 nan 0.000 0.487 59 M N 2.649 122.204 119.600 -0.075 0.000 2.460 59 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 59 M C 1.120 177.387 176.300 -0.055 0.000 1.071 59 M CA 0.962 56.229 55.300 -0.055 0.000 1.096 59 M CB 0.066 32.619 32.600 -0.079 0.000 1.408 59 M HN 0.323 nan 8.290 nan 0.000 0.463 60 D N -0.573 119.783 120.400 -0.073 0.000 2.338 60 D HA -0.055 4.585 4.640 -0.000 0.000 0.224 60 D C 1.928 178.214 176.300 -0.024 0.000 0.967 60 D CA 1.464 55.431 54.000 -0.055 0.000 0.896 60 D CB 0.329 41.083 40.800 -0.077 0.000 1.028 60 D HN 0.261 nan 8.370 nan 0.000 0.493 61 T N -2.819 111.731 114.554 -0.006 0.000 3.044 61 T HA 0.178 4.528 4.350 -0.000 0.000 0.250 61 T C 0.803 175.520 174.700 0.028 0.000 1.081 61 T CA 0.165 62.277 62.100 0.020 0.000 1.040 61 T CB 0.119 69.015 68.868 0.048 0.000 0.962 61 T HN -0.017 nan 8.240 nan 0.000 0.506 62 K N 0.877 121.298 120.400 0.034 0.000 3.341 62 K HA -0.144 4.176 4.320 -0.000 0.000 0.305 62 K C -0.393 176.224 176.600 0.028 0.000 1.270 62 K CA 0.829 57.135 56.287 0.032 0.000 0.897 62 K CB -2.057 30.450 32.500 0.011 0.000 1.264 62 K HN 0.680 nan 8.250 nan 0.000 0.468 63 E N 0.442 120.680 120.200 0.063 0.000 2.313 63 E HA 0.259 4.609 4.350 -0.000 0.000 0.276 63 E C -0.192 176.367 176.600 -0.068 0.000 1.031 63 E CA -0.549 55.837 56.400 -0.024 0.000 0.857 63 E CB 1.162 30.887 29.700 0.042 0.000 1.040 63 E HN -0.029 nan 8.360 nan 0.000 0.408 64 V N 4.381 124.112 119.914 -0.305 0.000 2.509 64 V HA 0.379 4.499 4.120 -0.000 0.000 0.284 64 V C -0.420 175.325 176.094 -0.582 0.000 1.047 64 V CA -0.247 61.904 62.300 -0.248 0.000 0.952 64 V CB 0.111 31.836 31.823 -0.163 0.000 0.988 64 V HN 0.504 nan 8.190 nan 0.000 0.469 65 F N 1.279 121.184 119.950 -0.075 0.000 2.626 65 F HA 0.727 5.254 4.527 -0.000 0.000 0.311 65 F C 0.234 175.965 175.800 -0.114 0.000 1.088 65 F CA -0.867 57.055 58.000 -0.131 0.000 0.949 65 F CB 1.895 40.769 39.000 -0.209 0.000 1.322 65 F HN 0.500 nan 8.300 nan 0.000 0.461 66 A N 1.263 124.128 122.820 0.075 0.000 2.316 66 A HA 0.620 4.940 4.320 -0.000 0.000 0.311 66 A C 0.085 177.650 177.584 -0.033 0.000 1.339 66 A CA -0.252 51.778 52.037 -0.012 0.000 0.960 66 A CB -0.409 18.541 19.000 -0.084 0.000 1.152 66 A HN 0.903 nan 8.150 nan 0.000 0.547 67 G N 2.432 111.224 108.800 -0.013 0.000 2.377 67 G HA2 0.443 4.403 3.960 -0.000 0.000 0.316 67 G HA3 0.443 4.403 3.960 -0.000 0.000 0.316 67 G C -0.216 174.694 174.900 0.016 0.000 1.115 67 G CA -0.556 44.526 45.100 -0.030 0.000 0.952 67 G HN 0.675 nan 8.290 nan 0.000 0.441 68 K N 1.885 122.265 120.400 -0.032 0.000 2.312 68 K HA 0.305 4.625 4.320 -0.000 0.000 0.287 68 K C -0.497 176.099 176.600 -0.007 0.000 1.062 68 K CA -0.251 56.029 56.287 -0.012 0.000 0.934 68 K CB 1.679 34.159 32.500 -0.034 0.000 1.027 68 K HN 0.236 nan 8.250 nan 0.000 0.478 69 V N 4.527 124.454 119.914 0.022 0.000 2.357 69 V HA 0.251 4.371 4.120 -0.000 0.000 0.284 69 V C -0.357 175.711 176.094 -0.044 0.000 1.018 69 V CA -0.910 61.341 62.300 -0.081 0.000 0.841 69 V CB 1.513 33.301 31.823 -0.059 0.000 0.991 69 V HN 0.395 nan 8.190 nan 0.000 0.437 70 V N 6.915 126.788 119.914 -0.069 0.000 2.444 70 V HA 0.432 4.552 4.120 -0.000 0.000 0.294 70 V C -2.494 173.657 176.094 0.095 0.000 1.022 70 V CA -2.209 60.106 62.300 0.026 0.000 0.850 70 V CB 1.907 33.731 31.823 0.001 0.000 0.992 70 V HN 0.665 nan 8.190 nan 0.000 0.426 71 P HA 0.254 nan 4.420 nan 0.000 0.271 71 P C 0.506 177.793 177.300 -0.022 0.000 1.218 71 P CA -0.301 62.871 63.100 0.120 0.000 0.780 71 P CB 0.880 32.670 31.700 0.151 0.000 0.901 72 K N 0.917 121.247 120.400 -0.116 0.000 2.365 72 K HA -0.068 4.252 4.320 -0.000 0.000 0.199 72 K C 1.702 178.270 176.600 -0.053 0.000 1.045 72 K CA 1.341 57.582 56.287 -0.078 0.000 0.962 72 K CB -0.212 32.230 32.500 -0.096 0.000 0.759 72 K HN 0.534 nan 8.250 nan 0.000 0.469 73 S N 0.115 115.779 115.700 -0.059 0.000 2.453 73 S HA -0.146 4.324 4.470 -0.000 0.000 0.231 73 S C 2.373 176.972 174.600 -0.003 0.000 1.005 73 S CA 1.100 59.283 58.200 -0.029 0.000 0.949 73 S CB -0.390 62.793 63.200 -0.028 0.000 0.774 73 S HN 0.272 nan 8.310 nan 0.000 0.510 74 M N 0.651 120.255 119.600 0.006 0.000 2.419 74 M HA 0.480 4.960 4.480 -0.000 0.000 0.264 74 M C 1.238 177.543 176.300 0.009 0.000 1.082 74 M CA 1.077 56.387 55.300 0.017 0.000 1.119 74 M CB -1.071 31.547 32.600 0.029 0.000 1.398 74 M HN 0.353 nan 8.290 nan 0.000 0.453 75 L N 0.767 121.989 121.223 -0.000 0.000 3.108 75 L HA 0.369 4.709 4.340 -0.000 0.000 0.251 75 L C 1.408 178.278 176.870 0.001 0.000 1.315 75 L CA -0.077 54.761 54.840 -0.003 0.000 1.048 75 L CB -1.158 40.895 42.059 -0.009 0.000 1.432 75 L HN 0.447 nan 8.230 nan 0.000 0.543 76 L N -0.259 120.967 121.223 0.005 0.000 2.056 76 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 76 L C 1.489 178.369 176.870 0.017 0.000 1.078 76 L CA 1.114 55.958 54.840 0.007 0.000 0.749 76 L CB 0.002 42.064 42.059 0.006 0.000 0.901 76 L HN 0.310 nan 8.230 nan 0.000 0.433 77 K N 0.280 120.698 120.400 0.030 0.000 2.322 77 K HA 0.082 4.401 4.320 -0.000 0.000 0.283 77 K C -1.705 174.925 176.600 0.050 0.000 1.042 77 K CA -1.527 54.791 56.287 0.051 0.000 0.958 77 K CB 1.483 34.033 32.500 0.084 0.000 0.984 77 K HN -0.216 nan 8.250 nan 0.000 0.473 78 P HA -0.156 nan 4.420 nan 0.000 0.219 78 P C 0.583 177.917 177.300 0.056 0.000 1.146 78 P CA 1.162 64.289 63.100 0.044 0.000 0.808 78 P CB 0.080 31.807 31.700 0.044 0.000 0.779 79 H N 0.276 119.347 119.070 0.001 0.000 2.353 79 H HA -0.093 4.463 4.556 -0.000 0.000 0.300 79 H C 1.846 177.175 175.328 0.001 0.000 1.090 79 H CA 1.809 57.857 56.048 0.000 0.000 1.327 79 H CB -0.547 29.215 29.762 -0.000 0.000 1.383 79 H HN 0.096 nan 8.280 nan 0.000 0.508 80 Q N -0.163 119.508 119.800 -0.215 0.000 2.167 80 Q HA -0.062 4.277 4.340 -0.000 0.000 0.202 80 Q C 2.530 178.442 176.000 -0.147 0.000 0.970 80 Q CA 1.616 57.281 55.803 -0.231 0.000 0.855 80 Q CB 0.009 28.708 28.738 -0.064 0.000 0.911 80 Q HN 0.675 nan 8.270 nan 0.000 0.438 81 K N 1.374 121.725 120.400 -0.083 0.000 2.365 81 K HA -0.143 4.176 4.320 -0.000 0.000 0.199 81 K C 1.515 178.077 176.600 -0.064 0.000 1.045 81 K CA 1.315 57.571 56.287 -0.051 0.000 0.962 81 K CB -0.382 32.110 32.500 -0.015 0.000 0.759 81 K HN 0.367 nan 8.250 nan 0.000 0.469 82 E N 0.361 120.506 120.200 -0.092 0.000 2.051 82 E HA -0.155 4.195 4.350 -0.000 0.000 0.189 82 E C 1.506 178.049 176.600 -0.096 0.000 0.979 82 E CA 0.734 57.086 56.400 -0.080 0.000 0.803 82 E CB 0.137 29.799 29.700 -0.063 0.000 0.761 82 E HN 0.362 nan 8.360 nan 0.000 0.451 83 K N 0.475 120.792 120.400 -0.137 0.000 2.147 83 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 83 K C 2.062 178.616 176.600 -0.076 0.000 1.049 83 K CA 1.023 57.246 56.287 -0.106 0.000 0.936 83 K CB -0.374 32.047 32.500 -0.131 0.000 0.722 83 K HN 0.312 nan 8.250 nan 0.000 0.446 84 M N 1.246 120.797 119.600 -0.083 0.000 2.200 84 M HA -0.147 4.333 4.480 -0.000 0.000 0.265 84 M C 2.044 178.266 176.300 -0.130 0.000 1.066 84 M CA 1.675 56.926 55.300 -0.081 0.000 1.127 84 M CB -0.035 32.523 32.600 -0.071 0.000 1.379 84 M HN 0.152 nan 8.290 nan 0.000 0.420 85 S N -1.130 114.491 115.700 -0.131 0.000 2.428 85 S HA -0.080 4.390 4.470 -0.000 0.000 0.230 85 S C 1.570 176.083 174.600 -0.145 0.000 1.014 85 S CA 1.497 59.598 58.200 -0.166 0.000 0.957 85 S CB -0.866 62.275 63.200 -0.098 0.000 0.784 85 S HN 0.495 nan 8.310 nan 0.000 0.499 86 T N 1.998 116.491 114.554 -0.101 0.000 2.851 86 T HA 0.016 4.366 4.350 -0.000 0.000 0.262 86 T C 1.727 176.377 174.700 -0.082 0.000 1.043 86 T CA 1.251 63.303 62.100 -0.081 0.000 1.140 86 T CB -0.314 68.523 68.868 -0.052 0.000 0.872 86 T HN 0.635 nan 8.240 nan 0.000 0.446 87 E N 0.820 120.984 120.200 -0.061 0.000 2.077 87 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 87 E C 2.120 178.679 176.600 -0.068 0.000 0.989 87 E CA 0.957 57.351 56.400 -0.009 0.000 0.800 87 E CB -0.223 29.508 29.700 0.051 0.000 0.746 87 E HN 0.464 nan 8.360 nan 0.000 0.452 88 I N 1.058 121.529 120.570 -0.165 0.000 2.179 88 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 88 I C 2.623 178.480 176.117 -0.433 0.000 1.088 88 I CA 1.148 62.248 61.300 -0.333 0.000 1.357 88 I CB -0.358 37.330 38.000 -0.521 0.000 1.051 88 I HN 0.186 nan 8.210 nan 0.000 0.409 89 A N 0.782 123.428 122.820 -0.290 0.000 1.948 89 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 89 A C 2.274 179.719 177.584 -0.231 0.000 1.177 89 A CA 1.747 53.648 52.037 -0.227 0.000 0.636 89 A CB -0.847 18.069 19.000 -0.141 0.000 0.815 89 A HN 0.428 nan 8.150 nan 0.000 0.449 90 I N -2.216 118.224 120.570 -0.218 0.000 2.277 90 I HA -0.184 3.986 4.170 -0.000 0.000 0.243 90 I C 2.459 178.364 176.117 -0.354 0.000 1.094 90 I CA 1.619 62.776 61.300 -0.237 0.000 1.393 90 I CB -0.472 37.415 38.000 -0.187 0.000 1.078 90 I HN 0.500 nan 8.210 nan 0.000 0.417 91 H N 0.466 119.233 119.070 -0.505 0.000 2.389 91 H HA -0.183 4.373 4.556 -0.000 0.000 0.299 91 H C 2.484 177.455 175.328 -0.595 0.000 1.081 91 H CA 1.617 57.337 56.048 -0.547 0.000 1.345 91 H CB 0.268 29.872 29.762 -0.263 0.000 1.393 91 H HN -0.057 nan 8.280 nan 0.000 0.520 92 K N 0.147 120.061 120.400 -0.811 0.000 2.097 92 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 92 K C 2.403 178.851 176.600 -0.252 0.000 1.049 92 K CA 1.372 57.167 56.287 -0.819 0.000 0.933 92 K CB -0.620 31.422 32.500 -0.762 0.000 0.717 92 K HN 0.629 nan 8.250 nan 0.000 0.442 93 S N -0.144 115.432 115.700 -0.206 0.000 2.481 93 S HA 0.070 4.540 4.470 -0.000 0.000 0.231 93 S C 0.720 175.306 174.600 -0.023 0.000 0.996 93 S CA 0.078 58.221 58.200 -0.094 0.000 0.942 93 S CB -0.303 62.836 63.200 -0.100 0.000 0.768 93 S HN 0.218 nan 8.310 nan 0.000 0.520 94 L N 2.824 124.024 121.223 -0.037 0.000 2.380 94 L HA 0.572 4.912 4.340 -0.000 0.000 0.273 94 L C -0.306 176.628 176.870 0.106 0.000 1.138 94 L CA 0.304 55.197 54.840 0.089 0.000 0.832 94 L CB 0.690 42.718 42.059 -0.051 0.000 1.124 94 L HN 0.187 nan 8.230 nan 0.000 0.454 95 D N 3.328 123.803 120.400 0.125 0.000 2.365 95 D HA 0.284 4.923 4.640 -0.000 0.000 0.235 95 D C -1.395 174.708 176.300 -0.328 0.000 1.368 95 D CA -0.261 53.717 54.000 -0.038 0.000 1.001 95 D CB 0.670 41.482 40.800 0.019 0.000 1.364 95 D HN 0.487 nan 8.370 nan 0.000 0.577 96 N N 3.652 122.120 118.700 -0.385 0.000 2.431 96 N HA 0.200 4.940 4.740 -0.000 0.000 0.275 96 N C -2.475 172.875 175.510 -0.265 0.000 1.091 96 N CA -1.279 51.453 53.050 -0.530 0.000 0.922 96 N CB 2.808 40.631 38.487 -1.106 0.000 1.666 96 N HN 0.016 nan 8.380 nan 0.000 0.484 97 P HA 0.001 nan 4.420 nan 0.000 0.242 97 P C -0.011 176.999 177.300 -0.482 0.000 1.198 97 P CA 0.938 63.846 63.100 -0.320 0.000 0.756 97 P CB -0.029 31.447 31.700 -0.373 0.000 0.911 98 H N -2.030 117.012 119.070 -0.046 0.000 3.230 98 H HA 0.276 4.831 4.556 -0.000 0.000 0.259 98 H C 0.010 175.377 175.328 0.066 0.000 1.195 98 H CA -0.086 55.967 56.048 0.008 0.000 1.112 98 H CB 1.222 30.976 29.762 -0.013 0.000 1.638 98 H HN -0.054 nan 8.280 nan 0.000 0.624 99 V N 1.829 121.826 119.914 0.138 0.000 2.555 99 V HA 0.181 4.301 4.120 -0.000 0.000 0.302 99 V C 0.583 176.807 176.094 0.217 0.000 1.038 99 V CA -0.953 61.477 62.300 0.217 0.000 0.887 99 V CB 2.830 34.773 31.823 0.200 0.000 0.991 99 V HN -0.094 nan 8.190 nan 0.000 0.434 100 V N 3.848 123.951 119.914 0.316 0.000 2.584 100 V HA 0.133 4.253 4.120 -0.000 0.000 0.303 100 V C 1.274 177.622 176.094 0.424 0.000 1.035 100 V CA 0.617 63.114 62.300 0.327 0.000 1.172 100 V CB 0.545 32.567 31.823 0.332 0.000 0.896 100 V HN 1.049 nan 8.190 nan 0.000 0.486 101 G N 4.403 113.385 108.800 0.303 0.000 2.378 101 G HA2 0.310 4.270 3.960 -0.000 0.000 0.255 101 G HA3 0.310 4.270 3.960 -0.000 0.000 0.255 101 G C -0.760 174.292 174.900 0.254 0.000 1.270 101 G CA -0.278 44.975 45.100 0.255 0.000 0.876 101 G HN 0.557 nan 8.290 nan 0.000 0.521 102 F N 1.625 121.587 119.950 0.020 0.000 2.394 102 F HA 0.441 4.968 4.527 -0.000 0.000 0.340 102 F C 0.779 176.421 175.800 -0.263 0.000 1.105 102 F CA -0.459 57.498 58.000 -0.072 0.000 1.124 102 F CB 1.439 40.449 39.000 0.016 0.000 1.145 102 F HN 0.592 nan 8.300 nan 0.000 0.505 103 H N 3.057 121.952 119.070 -0.291 0.000 2.665 103 H HA 0.417 4.973 4.556 -0.000 0.000 0.248 103 H C 0.037 175.246 175.328 -0.198 0.000 1.175 103 H CA 0.058 56.005 56.048 -0.168 0.000 0.952 103 H CB 0.475 30.062 29.762 -0.291 0.000 1.883 103 H HN 0.850 nan 8.280 nan 0.000 0.623 104 G N 0.907 109.651 108.800 -0.093 0.000 2.907 104 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.686 104 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.686 104 G C -0.540 174.428 174.900 0.112 0.000 1.115 104 G CA -0.544 44.664 45.100 0.179 0.000 0.760 104 G HN 0.331 nan 8.290 nan 0.000 0.620 105 F N 1.754 121.815 119.950 0.186 0.000 2.541 105 F HA 0.974 5.500 4.527 -0.000 0.000 0.331 105 F C -0.053 175.930 175.800 0.306 0.000 1.057 105 F CA -1.244 56.828 58.000 0.119 0.000 0.975 105 F CB 1.584 40.687 39.000 0.170 0.000 1.246 105 F HN 1.128 nan 8.300 nan 0.000 0.484 106 F N -0.883 119.008 119.950 -0.098 0.000 3.052 106 F HA 0.701 5.228 4.527 -0.000 0.000 0.323 106 F C -1.914 173.972 175.800 0.142 0.000 1.178 106 F CA -1.275 56.620 58.000 -0.175 0.000 0.892 106 F CB 1.408 40.359 39.000 -0.081 0.000 1.416 106 F HN 0.754 nan 8.300 nan 0.000 0.488 107 E N 0.018 120.437 120.200 0.365 0.000 2.335 107 E HA 0.492 4.841 4.350 -0.000 0.000 0.280 107 E C -2.301 174.512 176.600 0.355 0.000 0.918 107 E CA -1.000 55.582 56.400 0.304 0.000 0.765 107 E CB 2.656 32.460 29.700 0.173 0.000 1.218 107 E HN 0.621 nan 8.360 nan 0.000 0.425 108 D N 1.375 122.006 120.400 0.384 0.000 2.440 108 D HA 0.178 4.818 4.640 -0.000 0.000 0.258 108 D C 0.262 176.640 176.300 0.130 0.000 1.092 108 D CA -0.668 53.492 54.000 0.268 0.000 1.016 108 D CB 0.663 41.668 40.800 0.342 0.000 1.141 108 D HN 0.337 nan 8.370 nan 0.000 0.552 109 D N -0.577 119.865 120.400 0.070 0.000 2.265 109 D HA -0.131 4.509 4.640 -0.000 0.000 0.208 109 D C 0.556 176.798 176.300 -0.097 0.000 0.977 109 D CA 1.098 55.097 54.000 -0.002 0.000 0.871 109 D CB 0.163 40.961 40.800 -0.003 0.000 0.925 109 D HN 0.411 nan 8.370 nan 0.000 0.485 110 D N -1.099 119.194 120.400 -0.178 0.000 2.431 110 D HA 0.054 4.693 4.640 -0.000 0.000 0.235 110 D C 0.309 176.141 176.300 -0.781 0.000 0.980 110 D CA 0.428 54.098 54.000 -0.549 0.000 0.912 110 D CB 0.419 40.756 40.800 -0.771 0.000 1.056 110 D HN 0.129 nan 8.370 nan 0.000 0.494 111 F N 0.279 120.169 119.950 -0.100 0.000 2.563 111 F HA 0.416 4.943 4.527 -0.000 0.000 0.316 111 F C -0.103 175.414 175.800 -0.471 0.000 1.076 111 F CA -1.208 56.585 58.000 -0.345 0.000 0.921 111 F CB 1.927 40.573 39.000 -0.591 0.000 1.209 111 F HN -0.437 nan 8.300 nan 0.000 0.462 112 V N 2.807 122.570 119.914 -0.252 0.000 2.370 112 V HA 0.331 4.450 4.120 -0.000 0.000 0.279 112 V C -1.020 174.829 176.094 -0.408 0.000 1.029 112 V CA -0.914 61.260 62.300 -0.210 0.000 0.870 112 V CB 0.634 32.446 31.823 -0.017 0.000 0.984 112 V HN 0.536 nan 8.190 nan 0.000 0.451 113 Y N 3.248 123.375 120.300 -0.287 0.000 2.341 113 Y HA 0.634 5.184 4.550 -0.000 0.000 0.337 113 Y C 0.064 175.692 175.900 -0.453 0.000 1.014 113 Y CA -0.922 56.867 58.100 -0.518 0.000 1.111 113 Y CB 1.860 39.675 38.460 -1.075 0.000 1.194 113 Y HN 0.345 nan 8.280 nan 0.000 0.462 114 V N 4.599 124.422 119.914 -0.152 0.000 2.407 114 V HA 0.303 4.423 4.120 -0.000 0.000 0.291 114 V C -0.525 175.403 176.094 -0.276 0.000 1.018 114 V CA -0.995 61.203 62.300 -0.169 0.000 0.842 114 V CB 1.408 33.166 31.823 -0.108 0.000 0.996 114 V HN 0.538 nan 8.190 nan 0.000 0.426 115 V N 7.347 127.033 119.914 -0.380 0.000 2.408 115 V HA 0.443 4.563 4.120 -0.000 0.000 0.267 115 V C 0.041 175.891 176.094 -0.407 0.000 1.047 115 V CA 0.032 62.079 62.300 -0.421 0.000 0.937 115 V CB 0.848 32.331 31.823 -0.567 0.000 0.999 115 V HN 0.631 nan 8.190 nan 0.000 0.472 116 L N 2.959 124.066 121.223 -0.192 0.000 2.283 116 L HA 0.578 4.918 4.340 -0.000 0.000 0.259 116 L C 0.252 177.229 176.870 0.179 0.000 1.027 116 L CA -0.772 54.031 54.840 -0.063 0.000 0.828 116 L CB 1.965 43.935 42.059 -0.148 0.000 1.380 116 L HN 0.526 nan 8.230 nan 0.000 0.425 117 E N 1.033 121.354 120.200 0.202 0.000 2.360 117 E HA 0.131 4.481 4.350 -0.000 0.000 0.269 117 E C -0.939 175.653 176.600 -0.014 0.000 1.022 117 E CA -0.503 55.984 56.400 0.145 0.000 0.887 117 E CB 1.223 31.028 29.700 0.176 0.000 0.990 117 E HN 0.328 nan 8.360 nan 0.000 0.426 118 I N 4.841 125.367 120.570 -0.074 0.000 2.416 118 I HA 0.061 4.231 4.170 -0.000 0.000 0.288 118 I C -1.027 175.052 176.117 -0.064 0.000 1.051 118 I CA -0.182 61.063 61.300 -0.091 0.000 1.375 118 I CB 0.291 38.224 38.000 -0.112 0.000 1.407 118 I HN 0.487 nan 8.210 nan 0.000 0.516 119 C N 8.047 127.314 119.300 -0.055 0.000 2.362 119 C HA 0.397 4.857 4.460 -0.000 0.000 0.309 119 C C 1.541 176.566 174.990 0.057 0.000 1.110 119 C CA -0.617 58.418 59.018 0.029 0.000 1.485 119 C CB -0.112 27.685 27.740 0.094 0.000 1.949 119 C HN 0.836 nan 8.230 nan 0.000 0.419 120 R N 0.870 121.393 120.500 0.038 0.000 2.193 120 R HA 0.015 4.355 4.340 -0.000 0.000 0.213 120 R C 1.328 177.657 176.300 0.049 0.000 1.055 120 R CA 0.653 56.771 56.100 0.030 0.000 0.995 120 R CB 0.095 30.402 30.300 0.012 0.000 0.893 120 R HN 0.506 nan 8.270 nan 0.000 0.459 121 R N 1.531 122.075 120.500 0.072 0.000 2.555 121 R HA 0.159 4.499 4.340 -0.000 0.000 0.272 121 R C 0.108 176.456 176.300 0.080 0.000 1.089 121 R CA -0.152 55.991 56.100 0.072 0.000 1.126 121 R CB -0.396 29.954 30.300 0.083 0.000 1.250 121 R HN 0.116 nan 8.270 nan 0.000 0.551 122 R N -0.636 119.923 120.500 0.099 0.000 3.748 122 R HA -0.245 4.095 4.340 -0.000 0.000 0.513 122 R C 0.369 176.737 176.300 0.112 0.000 0.241 122 R CA 1.632 57.800 56.100 0.114 0.000 1.601 122 R CB -1.450 28.878 30.300 0.046 0.000 0.984 122 R HN 0.477 nan 8.270 nan 0.000 0.573 123 S N -1.250 114.434 115.700 -0.027 0.000 2.758 123 S HA 0.533 5.003 4.470 -0.000 0.000 0.292 123 S C 0.658 175.163 174.600 -0.158 0.000 1.131 123 S CA -0.530 57.554 58.200 -0.193 0.000 0.997 123 S CB 1.345 64.260 63.200 -0.474 0.000 1.111 123 S HN 0.498 nan 8.310 nan 0.000 0.552 124 L N 0.354 121.445 121.223 -0.222 0.000 2.551 124 L HA 0.224 4.564 4.340 -0.000 0.000 0.228 124 L C 1.795 178.561 176.870 -0.174 0.000 1.153 124 L CA 0.894 55.581 54.840 -0.254 0.000 0.851 124 L CB -1.029 40.825 42.059 -0.342 0.000 0.959 124 L HN 0.831 nan 8.230 nan 0.000 0.451 125 L N -0.879 120.256 121.223 -0.147 0.000 2.044 125 L HA -0.110 4.230 4.340 -0.000 0.000 0.205 125 L C 2.199 179.072 176.870 0.005 0.000 1.075 125 L CA 1.573 56.373 54.840 -0.067 0.000 0.747 125 L CB -0.399 41.602 42.059 -0.096 0.000 0.903 125 L HN 0.175 nan 8.230 nan 0.000 0.435 126 E N -0.253 119.927 120.200 -0.033 0.000 2.150 126 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 126 E C 2.133 178.721 176.600 -0.021 0.000 0.985 126 E CA 1.381 57.770 56.400 -0.018 0.000 0.814 126 E CB -0.408 29.280 29.700 -0.019 0.000 0.752 126 E HN 0.530 nan 8.360 nan 0.000 0.466 127 L N 0.443 121.646 121.223 -0.033 0.000 2.056 127 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 127 L C 2.596 179.453 176.870 -0.021 0.000 1.078 127 L CA 1.607 56.427 54.840 -0.034 0.000 0.749 127 L CB -0.246 41.766 42.059 -0.078 0.000 0.901 127 L HN 0.342 nan 8.230 nan 0.000 0.433 128 H N 0.427 119.439 119.070 -0.096 0.000 2.319 128 H HA -0.218 4.338 4.556 -0.000 0.000 0.299 128 H C 1.987 177.286 175.328 -0.048 0.000 1.092 128 H CA 2.064 58.066 56.048 -0.076 0.000 1.302 128 H CB 0.087 29.795 29.762 -0.090 0.000 1.373 128 H HN 0.341 nan 8.280 nan 0.000 0.497 129 K N -0.082 120.168 120.400 -0.250 0.000 2.147 129 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 129 K C 2.522 179.008 176.600 -0.190 0.000 1.049 129 K CA 1.212 57.340 56.287 -0.266 0.000 0.936 129 K CB 0.080 32.538 32.500 -0.070 0.000 0.722 129 K HN 0.100 nan 8.250 nan 0.000 0.446 130 R N 0.598 121.026 120.500 -0.121 0.000 2.127 130 R HA 0.065 4.405 4.340 -0.000 0.000 0.217 130 R C 1.832 178.083 176.300 -0.082 0.000 1.074 130 R CA 1.051 57.104 56.100 -0.079 0.000 0.991 130 R CB 0.265 30.540 30.300 -0.042 0.000 0.895 130 R HN -0.049 nan 8.270 nan 0.000 0.450 131 R N 0.052 120.493 120.500 -0.098 0.000 2.225 131 R HA 0.186 4.526 4.340 -0.000 0.000 0.194 131 R C 0.345 176.592 176.300 -0.090 0.000 0.957 131 R CA 0.063 56.124 56.100 -0.065 0.000 1.042 131 R CB 0.149 30.439 30.300 -0.017 0.000 1.004 131 R HN 0.053 nan 8.270 nan 0.000 0.509 132 K N -0.253 120.037 120.400 -0.183 0.000 1.909 132 K HA -0.225 4.094 4.320 -0.000 0.000 0.242 132 K C 0.102 176.679 176.600 -0.039 0.000 1.617 132 K CA 1.478 57.661 56.287 -0.173 0.000 0.522 132 K CB -1.588 30.846 32.500 -0.111 0.000 0.770 132 K HN 0.304 nan 8.250 nan 0.000 0.792 133 A N 2.177 124.990 122.820 -0.013 0.000 2.515 133 A HA 0.341 4.661 4.320 -0.000 0.000 0.263 133 A C 0.768 178.364 177.584 0.020 0.000 1.096 133 A CA 0.372 52.415 52.037 0.009 0.000 0.769 133 A CB -0.547 18.444 19.000 -0.016 0.000 1.040 133 A HN 0.572 nan 8.150 nan 0.000 0.505 134 V N 1.917 121.863 119.914 0.053 0.000 3.083 134 V HA 0.690 4.810 4.120 -0.000 0.000 0.306 134 V C 0.723 176.858 176.094 0.068 0.000 1.077 134 V CA -0.161 62.187 62.300 0.080 0.000 1.073 134 V CB 0.649 32.567 31.823 0.158 0.000 1.081 134 V HN 1.084 nan 8.190 nan 0.000 0.474 135 T N -1.021 113.573 114.554 0.066 0.000 2.856 135 T HA 0.195 4.545 4.350 -0.000 0.000 0.306 135 T C 0.859 175.600 174.700 0.067 0.000 1.062 135 T CA 0.686 62.816 62.100 0.050 0.000 1.083 135 T CB 0.840 69.730 68.868 0.037 0.000 0.984 135 T HN 0.946 nan 8.240 nan 0.000 0.542 136 E N 1.306 121.540 120.200 0.056 0.000 2.085 136 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 136 E C -0.781 175.820 176.600 0.003 0.000 0.994 136 E CA 1.072 57.512 56.400 0.066 0.000 0.801 136 E CB -0.958 28.772 29.700 0.050 0.000 0.743 136 E HN 0.600 nan 8.360 nan 0.000 0.453 137 P HA -0.149 nan 4.420 nan 0.000 0.216 137 P C 0.529 177.781 177.300 -0.079 0.000 1.150 137 P CA 1.315 64.377 63.100 -0.064 0.000 0.837 137 P CB 0.032 31.773 31.700 0.068 0.000 0.786 138 E N -0.328 119.853 120.200 -0.031 0.000 2.051 138 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 138 E C 2.144 178.779 176.600 0.059 0.000 0.991 138 E CA 1.233 57.588 56.400 -0.075 0.000 0.799 138 E CB -0.602 29.130 29.700 0.053 0.000 0.748 138 E HN 0.126 nan 8.360 nan 0.000 0.449 139 A N 1.486 124.425 122.820 0.197 0.000 1.908 139 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 139 A C 2.052 179.794 177.584 0.264 0.000 1.181 139 A CA 1.411 53.626 52.037 0.297 0.000 0.627 139 A CB -0.440 18.724 19.000 0.274 0.000 0.818 139 A HN 0.090 nan 8.150 nan 0.000 0.445 140 R N -2.169 118.382 120.500 0.085 0.000 2.083 140 R HA -0.186 4.154 4.340 -0.000 0.000 0.237 140 R C 2.206 178.594 176.300 0.148 0.000 1.137 140 R CA 1.868 57.942 56.100 -0.043 0.000 0.951 140 R CB -0.606 29.492 30.300 -0.335 0.000 0.851 140 R HN 0.739 nan 8.270 nan 0.000 0.434 141 Y N 0.599 120.834 120.300 -0.109 0.000 2.114 141 Y HA -0.259 4.290 4.550 -0.000 0.000 0.284 141 Y C 1.888 177.735 175.900 -0.088 0.000 1.143 141 Y CA 1.602 59.593 58.100 -0.183 0.000 1.135 141 Y CB -0.306 37.912 38.460 -0.404 0.000 0.980 141 Y HN -0.115 nan 8.280 nan 0.000 0.499 142 F N -0.456 119.612 119.950 0.196 0.000 2.113 142 F HA -0.259 4.267 4.527 -0.000 0.000 0.297 142 F C 2.332 178.137 175.800 0.008 0.000 1.103 142 F CA 1.271 59.322 58.000 0.084 0.000 1.248 142 F CB -0.881 38.209 39.000 0.150 0.000 0.999 142 F HN 0.121 nan 8.300 nan 0.000 0.475 143 M N -0.251 119.533 119.600 0.306 0.000 2.086 143 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 143 M C 2.320 178.727 176.300 0.178 0.000 1.067 143 M CA 1.367 56.834 55.300 0.278 0.000 1.116 143 M CB -1.377 31.487 32.600 0.440 0.000 1.348 143 M HN 0.111 nan 8.290 nan 0.000 0.407 144 R N 0.392 121.018 120.500 0.209 0.000 2.097 144 R HA -0.211 4.129 4.340 -0.000 0.000 0.236 144 R C 2.165 178.305 176.300 -0.266 0.000 1.135 144 R CA 2.051 58.083 56.100 -0.113 0.000 0.934 144 R CB -0.234 30.006 30.300 -0.101 0.000 0.846 144 R HN 0.487 nan 8.270 nan 0.000 0.431 145 Q N -0.820 118.766 119.800 -0.356 0.000 2.124 145 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 145 Q C 2.061 177.756 176.000 -0.509 0.000 0.977 145 Q CA 2.067 57.490 55.803 -0.633 0.000 0.850 145 Q CB 0.021 28.401 28.738 -0.597 0.000 0.901 145 Q HN 0.477 nan 8.270 nan 0.000 0.429 146 T N 1.353 115.775 114.554 -0.219 0.000 2.701 146 T HA -0.100 4.250 4.350 -0.000 0.000 0.263 146 T C 1.929 176.550 174.700 -0.133 0.000 1.040 146 T CA 0.982 63.008 62.100 -0.123 0.000 1.147 146 T CB -0.198 68.640 68.868 -0.049 0.000 0.865 146 T HN 0.189 nan 8.240 nan 0.000 0.426 147 I N 1.106 121.594 120.570 -0.136 0.000 2.286 147 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 147 I C 2.802 178.819 176.117 -0.167 0.000 1.115 147 I CA 1.320 62.531 61.300 -0.149 0.000 1.392 147 I CB -0.433 37.474 38.000 -0.155 0.000 1.065 147 I HN 0.287 nan 8.210 nan 0.000 0.418 148 Q N 0.374 120.052 119.800 -0.204 0.000 2.170 148 Q HA -0.153 4.187 4.340 -0.000 0.000 0.203 148 Q C 2.357 178.339 176.000 -0.031 0.000 0.976 148 Q CA 1.558 57.274 55.803 -0.145 0.000 0.858 148 Q CB -0.348 28.267 28.738 -0.205 0.000 0.907 148 Q HN 0.663 nan 8.270 nan 0.000 0.433 149 G N -0.202 108.574 108.800 -0.041 0.000 2.394 149 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.215 149 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.215 149 G C 1.455 176.428 174.900 0.122 0.000 1.165 149 G CA 0.549 45.715 45.100 0.109 0.000 0.784 149 G HN 0.200 nan 8.290 nan 0.000 0.535 150 V N 0.543 120.451 119.914 -0.010 0.000 2.515 150 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 150 V C 2.717 178.682 176.094 -0.215 0.000 1.058 150 V CA 2.142 64.379 62.300 -0.106 0.000 1.064 150 V CB -0.385 31.305 31.823 -0.221 0.000 0.675 150 V HN 0.484 nan 8.190 nan 0.000 0.461 151 Q N -0.599 119.112 119.800 -0.149 0.000 2.050 151 Q HA -0.278 4.062 4.340 -0.000 0.000 0.202 151 Q C 2.268 178.264 176.000 -0.007 0.000 0.980 151 Q CA 2.370 58.101 55.803 -0.120 0.000 0.840 151 Q CB -0.335 28.356 28.738 -0.079 0.000 0.898 151 Q HN 0.761 nan 8.270 nan 0.000 0.424 152 Y N 0.800 121.080 120.300 -0.033 0.000 2.165 152 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 152 Y C 1.701 177.620 175.900 0.032 0.000 1.155 152 Y CA 1.705 59.810 58.100 0.007 0.000 1.164 152 Y CB -0.224 38.257 38.460 0.035 0.000 0.978 152 Y HN 0.115 nan 8.280 nan 0.000 0.513 153 L N -0.714 120.541 121.223 0.053 0.000 2.017 153 L HA -0.280 4.060 4.340 -0.000 0.000 0.208 153 L C 2.517 179.398 176.870 0.018 0.000 1.073 153 L CA 1.871 56.742 54.840 0.051 0.000 0.745 153 L CB -0.877 41.367 42.059 0.308 0.000 0.894 153 L HN 0.373 nan 8.230 nan 0.000 0.432 154 H N -0.557 118.377 119.070 -0.227 0.000 2.423 154 H HA -0.078 4.478 4.556 -0.000 0.000 0.297 154 H C 1.909 176.959 175.328 -0.462 0.000 1.075 154 H CA 0.843 56.568 56.048 -0.538 0.000 1.342 154 H CB 0.187 29.545 29.762 -0.674 0.000 1.395 154 H HN 0.384 nan 8.280 nan 0.000 0.530 155 N N 1.036 119.635 118.700 -0.168 0.000 2.188 155 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 155 N C 0.871 176.288 175.510 -0.154 0.000 1.018 155 N CA 0.849 53.810 53.050 -0.148 0.000 0.858 155 N CB -0.234 38.188 38.487 -0.110 0.000 0.989 155 N HN 0.306 nan 8.380 nan 0.000 0.426 156 N N 0.154 118.713 118.700 -0.236 0.000 2.322 156 N HA 0.054 4.794 4.740 -0.000 0.000 0.216 156 N C -0.466 174.988 175.510 -0.094 0.000 1.144 156 N CA -0.015 52.908 53.050 -0.212 0.000 0.830 156 N CB 0.285 38.538 38.487 -0.389 0.000 1.034 156 N HN -0.108 nan 8.380 nan 0.000 0.484 157 R N -1.515 118.973 120.500 -0.019 0.000 3.525 157 R HA -0.102 4.237 4.340 -0.000 0.000 0.276 157 R C -0.487 175.911 176.300 0.163 0.000 1.116 157 R CA 0.522 56.713 56.100 0.152 0.000 0.745 157 R CB -3.116 27.249 30.300 0.109 0.000 1.185 157 R HN 0.103 nan 8.270 nan 0.000 0.454 158 V N 1.045 121.036 119.914 0.128 0.000 2.409 158 V HA 0.570 4.689 4.120 -0.000 0.000 0.291 158 V C 0.597 176.843 176.094 0.252 0.000 1.020 158 V CA -0.784 61.605 62.300 0.148 0.000 0.848 158 V CB 1.919 33.786 31.823 0.074 0.000 0.990 158 V HN 0.411 nan 8.190 nan 0.000 0.430 159 I N 4.157 124.877 120.570 0.249 0.000 2.321 159 I HA 0.354 4.524 4.170 -0.000 0.000 0.291 159 I C 1.425 177.720 176.117 0.296 0.000 0.998 159 I CA -0.542 60.925 61.300 0.277 0.000 1.227 159 I CB 0.982 39.101 38.000 0.198 0.000 1.368 159 I HN 0.696 nan 8.210 nan 0.000 0.466 160 H N 7.290 126.517 119.070 0.263 0.000 2.299 160 H HA -0.037 4.519 4.556 -0.000 0.000 0.302 160 H C 1.130 176.530 175.328 0.121 0.000 1.078 160 H CA 2.000 58.157 56.048 0.183 0.000 1.323 160 H CB 0.414 30.221 29.762 0.075 0.000 1.381 160 H HN 0.654 nan 8.280 nan 0.000 0.498 161 R N -0.902 119.789 120.500 0.318 0.000 3.603 161 R HA -0.167 4.173 4.340 -0.000 0.000 0.479 161 R C -0.381 176.031 176.300 0.185 0.000 0.745 161 R CA 1.246 57.462 56.100 0.194 0.000 1.476 161 R CB -1.495 28.878 30.300 0.121 0.000 2.147 161 R HN 0.362 nan 8.270 nan 0.000 0.447 162 D N 0.488 121.098 120.400 0.349 0.000 2.940 162 D HA 0.242 4.882 4.640 -0.000 0.000 0.366 162 D C -0.577 175.831 176.300 0.180 0.000 1.446 162 D CA -0.160 53.979 54.000 0.233 0.000 0.780 162 D CB 0.284 41.176 40.800 0.154 0.000 1.206 162 D HN 0.095 nan 8.370 nan 0.000 0.454 163 L N 1.996 123.237 121.223 0.029 0.000 2.433 163 L HA 0.214 4.554 4.340 -0.000 0.000 0.275 163 L C 0.727 177.521 176.870 -0.126 0.000 1.128 163 L CA 0.519 55.221 54.840 -0.231 0.000 0.875 163 L CB 0.206 42.125 42.059 -0.234 0.000 1.171 163 L HN 0.090 nan 8.230 nan 0.000 0.463 164 K N 2.171 122.476 120.400 -0.159 0.000 2.499 164 K HA 0.438 4.758 4.320 -0.000 0.000 0.277 164 K C 0.336 176.822 176.600 -0.190 0.000 1.025 164 K CA -1.019 55.182 56.287 -0.142 0.000 0.900 164 K CB 1.202 33.642 32.500 -0.100 0.000 1.494 164 K HN 0.174 nan 8.250 nan 0.000 0.442 165 L N 0.713 121.819 121.223 -0.195 0.000 2.127 165 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 165 L C 2.235 178.947 176.870 -0.263 0.000 1.089 165 L CA 1.978 56.684 54.840 -0.224 0.000 0.757 165 L CB -0.624 41.300 42.059 -0.226 0.000 0.899 165 L HN 1.058 nan 8.230 nan 0.000 0.434 166 G N -0.562 108.088 108.800 -0.249 0.000 2.484 166 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 166 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 166 G C 1.338 175.913 174.900 -0.542 0.000 1.130 166 G CA 0.360 45.267 45.100 -0.322 0.000 0.784 166 G HN 0.335 nan 8.290 nan 0.000 0.543 167 N N 0.210 118.672 118.700 -0.396 0.000 2.424 167 N HA 0.067 4.807 4.740 -0.000 0.000 0.178 167 N C 0.765 176.054 175.510 -0.368 0.000 1.060 167 N CA 0.138 52.975 53.050 -0.355 0.000 0.901 167 N CB 0.091 38.476 38.487 -0.170 0.000 0.979 167 N HN 0.245 nan 8.380 nan 0.000 0.451 168 L N 1.668 122.675 121.223 -0.360 0.000 2.387 168 L HA 0.300 4.640 4.340 -0.000 0.000 0.267 168 L C -0.345 176.412 176.870 -0.187 0.000 1.197 168 L CA -0.430 54.296 54.840 -0.190 0.000 1.070 168 L CB -0.773 41.187 42.059 -0.164 0.000 1.349 168 L HN -0.161 nan 8.230 nan 0.000 0.422 169 F N 2.379 122.341 119.950 0.020 0.000 2.444 169 F HA 0.352 4.879 4.527 -0.000 0.000 0.331 169 F C 0.447 176.285 175.800 0.064 0.000 1.167 169 F CA -0.041 57.981 58.000 0.038 0.000 1.262 169 F CB 0.658 39.694 39.000 0.061 0.000 1.196 169 F HN 0.174 nan 8.300 nan 0.000 0.583 170 L N 2.558 123.940 121.223 0.266 0.000 2.410 170 L HA 0.377 4.716 4.340 -0.000 0.000 0.270 170 L C -0.475 176.501 176.870 0.177 0.000 0.983 170 L CA -1.057 53.907 54.840 0.208 0.000 0.822 170 L CB 1.701 43.861 42.059 0.168 0.000 1.285 170 L HN 0.656 nan 8.230 nan 0.000 0.409 171 N N 0.147 118.941 118.700 0.156 0.000 2.476 171 N HA 0.158 4.898 4.740 -0.000 0.000 0.287 171 N C 0.235 175.801 175.510 0.093 0.000 1.262 171 N CA -0.670 52.443 53.050 0.105 0.000 0.980 171 N CB 0.435 38.970 38.487 0.081 0.000 1.163 171 N HN 0.417 nan 8.380 nan 0.000 0.592 172 D N -1.027 119.409 120.400 0.060 0.000 2.309 172 D HA -0.105 4.535 4.640 -0.000 0.000 0.212 172 D C -0.218 176.115 176.300 0.056 0.000 0.968 172 D CA 1.070 55.099 54.000 0.048 0.000 0.882 172 D CB -0.090 40.725 40.800 0.025 0.000 0.918 172 D HN 0.527 nan 8.370 nan 0.000 0.503 173 D N -0.025 120.419 120.400 0.073 0.000 2.368 173 D HA 0.039 4.679 4.640 -0.000 0.000 0.218 173 D C 0.988 177.366 176.300 0.130 0.000 1.112 173 D CA -0.099 53.950 54.000 0.082 0.000 0.834 173 D CB 0.385 41.231 40.800 0.076 0.000 0.953 173 D HN -0.056 nan 8.370 nan 0.000 0.505 174 M N 0.323 120.017 119.600 0.156 0.000 2.818 174 M HA -0.180 4.300 4.480 -0.000 0.000 0.194 174 M C -0.874 175.657 176.300 0.384 0.000 0.586 174 M CA 0.692 56.138 55.300 0.244 0.000 0.664 174 M CB -2.022 30.677 32.600 0.165 0.000 2.418 174 M HN -0.017 nan 8.290 nan 0.000 0.517 175 D N 0.950 121.526 120.400 0.294 0.000 2.351 175 D HA 0.392 5.032 4.640 -0.000 0.000 0.251 175 D C 0.212 176.683 176.300 0.285 0.000 1.137 175 D CA -0.104 54.070 54.000 0.290 0.000 0.879 175 D CB 1.383 42.297 40.800 0.190 0.000 1.181 175 D HN 0.024 nan 8.370 nan 0.000 0.448 176 V N 4.270 124.358 119.914 0.290 0.000 2.508 176 V HA 0.074 4.194 4.120 -0.000 0.000 0.281 176 V C 0.609 176.866 176.094 0.271 0.000 1.041 176 V CA 0.084 62.532 62.300 0.247 0.000 1.016 176 V CB 0.279 32.202 31.823 0.166 0.000 0.984 176 V HN 0.290 nan 8.190 nan 0.000 0.478 177 K N 6.062 126.614 120.400 0.253 0.000 2.535 177 K HA 0.539 4.859 4.320 -0.000 0.000 0.253 177 K C -0.939 175.845 176.600 0.305 0.000 0.953 177 K CA -0.608 55.837 56.287 0.264 0.000 0.863 177 K CB 2.260 34.900 32.500 0.232 0.000 1.111 177 K HN 0.493 nan 8.250 nan 0.000 0.431 178 I N 2.244 122.966 120.570 0.253 0.000 2.533 178 I HA 0.144 4.314 4.170 -0.000 0.000 0.284 178 I C 0.902 177.212 176.117 0.321 0.000 1.109 178 I CA 0.244 61.667 61.300 0.205 0.000 1.412 178 I CB 0.742 38.806 38.000 0.107 0.000 1.396 178 I HN 0.727 nan 8.210 nan 0.000 0.543 179 G N 3.109 112.119 108.800 0.351 0.000 3.176 179 G HA2 0.420 4.379 3.960 -0.000 0.000 0.272 179 G HA3 0.420 4.379 3.960 -0.000 0.000 0.272 179 G C -0.906 174.126 174.900 0.221 0.000 1.349 179 G CA -0.465 44.898 45.100 0.439 0.000 0.953 179 G HN 0.591 nan 8.290 nan 0.000 0.559 180 D N -1.695 118.920 120.400 0.357 0.000 3.620 180 D HA -0.174 4.466 4.640 -0.000 0.000 0.237 180 D C -0.373 175.881 176.300 -0.078 0.000 1.111 180 D CA 0.324 54.458 54.000 0.223 0.000 1.070 180 D CB -1.209 39.727 40.800 0.227 0.000 0.891 180 D HN 0.272 nan 8.370 nan 0.000 0.412 181 F N 0.463 120.456 119.950 0.072 0.000 2.819 181 F HA 0.380 4.907 4.527 -0.000 0.000 0.294 181 F C 2.203 177.949 175.800 -0.090 0.000 1.166 181 F CA 0.043 57.954 58.000 -0.147 0.000 1.374 181 F CB 0.593 39.556 39.000 -0.062 0.000 0.956 181 F HN 0.371 nan 8.300 nan 0.000 0.509 182 G N -0.072 108.764 108.800 0.060 0.000 2.470 182 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.220 182 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.220 182 G C 1.249 176.160 174.900 0.018 0.000 1.121 182 G CA 0.634 45.764 45.100 0.049 0.000 0.766 182 G HN 0.440 nan 8.290 nan 0.000 0.553 183 L N 0.210 121.424 121.223 -0.015 0.000 3.069 183 L HA 0.437 4.777 4.340 -0.000 0.000 0.271 183 L C 1.227 178.100 176.870 0.005 0.000 1.201 183 L CA -0.594 54.247 54.840 0.002 0.000 1.015 183 L CB 0.576 42.644 42.059 0.015 0.000 1.371 183 L HN 0.158 nan 8.230 nan 0.000 0.574 184 A N 0.048 122.866 122.820 -0.004 0.000 2.407 184 A HA 0.511 4.831 4.320 -0.000 0.000 0.248 184 A C 0.151 177.775 177.584 0.066 0.000 1.082 184 A CA 0.375 52.447 52.037 0.058 0.000 0.785 184 A CB 0.639 19.759 19.000 0.200 0.000 1.020 184 A HN 0.098 nan 8.150 nan 0.000 0.489 185 T N 0.465 115.067 114.554 0.079 0.000 2.896 185 T HA 0.551 4.901 4.350 -0.000 0.000 0.297 185 T C -0.962 173.760 174.700 0.037 0.000 1.108 185 T CA -0.713 61.411 62.100 0.041 0.000 1.004 185 T CB 1.077 69.963 68.868 0.029 0.000 1.159 185 T HN 0.719 nan 8.240 nan 0.000 0.499 186 K N 2.918 123.320 120.400 0.003 0.000 2.324 186 K HA 0.674 4.994 4.320 -0.000 0.000 0.253 186 K C -0.526 176.059 176.600 -0.024 0.000 0.932 186 K CA -0.880 55.407 56.287 -0.001 0.000 0.799 186 K CB 1.083 33.572 32.500 -0.020 0.000 1.154 186 K HN 0.621 nan 8.250 nan 0.000 0.425 215 S N 0.307 115.999 115.700 -0.014 0.000 3.939 215 S HA 0.316 4.786 4.470 -0.000 0.000 0.302 215 S C 0.132 174.711 174.600 -0.035 0.000 1.108 215 S CA -0.322 57.765 58.200 -0.189 0.000 1.225 215 S CB -0.106 62.860 63.200 -0.389 0.000 1.467 215 S HN 0.367 nan 8.310 nan 0.000 0.735 216 F N 3.161 123.084 119.950 -0.046 0.000 2.192 216 F HA -0.041 4.486 4.527 -0.000 0.000 0.301 216 F C 2.454 178.332 175.800 0.130 0.000 1.079 216 F CA 1.594 59.528 58.000 -0.111 0.000 1.303 216 F CB -0.653 38.228 39.000 -0.198 0.000 1.024 216 F HN 0.603 nan 8.300 nan 0.000 0.494 217 E N 1.153 121.528 120.200 0.292 0.000 2.478 217 E HA -0.099 4.251 4.350 -0.000 0.000 0.198 217 E C 1.976 178.723 176.600 0.246 0.000 1.046 217 E CA 1.335 57.890 56.400 0.259 0.000 0.870 217 E CB -1.184 28.632 29.700 0.193 0.000 0.818 217 E HN 0.424 nan 8.360 nan 0.000 0.527 218 V N -0.959 119.084 119.914 0.215 0.000 2.719 218 V HA -0.128 3.992 4.120 -0.000 0.000 0.252 218 V C 1.517 177.769 176.094 0.264 0.000 1.065 218 V CA 1.671 64.074 62.300 0.172 0.000 1.086 218 V CB -0.353 31.491 31.823 0.036 0.000 0.700 218 V HN -0.133 nan 8.190 nan 0.000 0.467 219 D N 0.808 121.386 120.400 0.297 0.000 2.183 219 D HA -0.023 4.617 4.640 -0.000 0.000 0.203 219 D C 2.139 178.570 176.300 0.218 0.000 0.969 219 D CA 1.237 55.408 54.000 0.285 0.000 0.842 219 D CB -0.100 40.957 40.800 0.428 0.000 0.957 219 D HN 0.405 nan 8.370 nan 0.000 0.484 220 I N 0.381 121.099 120.570 0.247 0.000 2.252 220 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 220 I C 2.384 178.608 176.117 0.177 0.000 1.102 220 I CA 0.739 62.145 61.300 0.178 0.000 1.385 220 I CB -1.213 36.902 38.000 0.192 0.000 1.064 220 I HN 0.311 nan 8.210 nan 0.000 0.414 221 W N 2.476 123.809 121.300 0.054 0.000 2.335 221 W HA -0.231 4.429 4.660 -0.000 0.000 0.311 221 W C 2.449 178.967 176.519 -0.001 0.000 1.213 221 W CA 1.915 59.275 57.345 0.024 0.000 1.274 221 W CB -0.532 28.937 29.460 0.015 0.000 1.148 221 W HN 0.081 nan 8.180 nan 0.000 0.498 222 S N 1.571 117.390 115.700 0.198 0.000 2.382 222 S HA -0.187 4.283 4.470 -0.000 0.000 0.228 222 S C 1.973 176.521 174.600 -0.087 0.000 1.027 222 S CA 1.693 59.920 58.200 0.046 0.000 0.991 222 S CB -0.677 62.594 63.200 0.119 0.000 0.823 222 S HN 0.276 nan 8.310 nan 0.000 0.469 223 L N 0.932 122.126 121.223 -0.048 0.000 2.141 223 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 223 L C 2.682 179.483 176.870 -0.114 0.000 1.094 223 L CA 1.042 55.841 54.840 -0.069 0.000 0.763 223 L CB -0.890 41.152 42.059 -0.028 0.000 0.908 223 L HN 0.413 nan 8.230 nan 0.000 0.437 224 G N -0.955 107.745 108.800 -0.168 0.000 2.408 224 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 224 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 224 G C 1.581 176.298 174.900 -0.306 0.000 1.150 224 G CA 0.871 45.826 45.100 -0.240 0.000 0.776 224 G HN 0.407 nan 8.290 nan 0.000 0.542 225 C N 0.329 119.399 119.300 -0.383 0.000 2.446 225 C HA 0.094 4.554 4.460 -0.000 0.000 0.277 225 C C 2.806 177.685 174.990 -0.186 0.000 1.275 225 C CA 0.313 59.128 59.018 -0.339 0.000 1.727 225 C CB -0.970 26.575 27.740 -0.325 0.000 2.010 225 C HN 0.465 nan 8.230 nan 0.000 0.486 226 I N 0.577 121.049 120.570 -0.163 0.000 2.179 226 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 226 I C 2.493 178.551 176.117 -0.098 0.000 1.088 226 I CA 1.239 62.460 61.300 -0.132 0.000 1.357 226 I CB -0.511 37.417 38.000 -0.120 0.000 1.051 226 I HN 0.252 nan 8.210 nan 0.000 0.409 227 L N -0.018 121.145 121.223 -0.099 0.000 2.083 227 L HA -0.258 4.082 4.340 -0.000 0.000 0.209 227 L C 2.417 179.213 176.870 -0.123 0.000 1.083 227 L CA 1.828 56.597 54.840 -0.117 0.000 0.752 227 L CB -0.874 41.076 42.059 -0.183 0.000 0.899 227 L HN 0.228 nan 8.230 nan 0.000 0.433 228 Y N 0.044 120.202 120.300 -0.237 0.000 2.114 228 Y HA -0.279 4.271 4.550 -0.000 0.000 0.284 228 Y C 2.436 178.234 175.900 -0.170 0.000 1.143 228 Y CA 2.549 60.511 58.100 -0.230 0.000 1.135 228 Y CB -0.496 37.775 38.460 -0.314 0.000 0.980 228 Y HN 0.226 nan 8.280 nan 0.000 0.499 229 T N 1.214 115.809 114.554 0.068 0.000 2.746 229 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 229 T C 1.972 176.661 174.700 -0.019 0.000 1.039 229 T CA 1.760 63.857 62.100 -0.006 0.000 1.142 229 T CB -0.597 68.169 68.868 -0.170 0.000 0.866 229 T HN 0.298 nan 8.240 nan 0.000 0.444 230 L N 0.039 121.239 121.223 -0.038 0.000 2.046 230 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 230 L C 2.457 179.332 176.870 0.008 0.000 1.077 230 L CA 1.214 56.062 54.840 0.014 0.000 0.747 230 L CB -0.444 41.635 42.059 0.034 0.000 0.896 230 L HN 0.246 nan 8.230 nan 0.000 0.432 231 L N -1.652 119.530 121.223 -0.069 0.000 2.162 231 L HA -0.083 4.257 4.340 -0.000 0.000 0.205 231 L C 2.237 179.025 176.870 -0.137 0.000 1.086 231 L CA 0.389 55.171 54.840 -0.096 0.000 0.778 231 L CB -0.105 41.860 42.059 -0.157 0.000 0.928 231 L HN 0.033 nan 8.230 nan 0.000 0.446 232 V N -0.928 118.848 119.914 -0.229 0.000 2.500 232 V HA 0.183 4.303 4.120 -0.000 0.000 0.243 232 V C 1.681 177.732 176.094 -0.071 0.000 1.039 232 V CA 1.338 63.499 62.300 -0.232 0.000 1.053 232 V CB -0.063 31.452 31.823 -0.514 0.000 0.695 232 V HN 0.627 nan 8.190 nan 0.000 0.463 233 G N 0.880 109.684 108.800 0.006 0.000 2.184 233 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.206 233 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.206 233 G C 0.210 175.223 174.900 0.189 0.000 0.995 233 G CA 0.298 45.452 45.100 0.089 0.000 0.651 233 G HN 0.883 nan 8.290 nan 0.000 0.511 234 K N -0.906 119.589 120.400 0.159 0.000 2.498 234 K HA 0.775 5.094 4.320 -0.000 0.000 0.254 234 K C -3.381 173.311 176.600 0.154 0.000 0.933 234 K CA -1.702 54.686 56.287 0.168 0.000 0.806 234 K CB 1.775 34.345 32.500 0.117 0.000 1.301 234 K HN 0.098 nan 8.250 nan 0.000 0.432 235 P HA 0.139 nan 4.420 nan 0.000 0.266 235 P C -1.751 175.445 177.300 -0.173 0.000 1.195 235 P CA -1.273 61.796 63.100 -0.052 0.000 0.768 235 P CB 0.223 31.882 31.700 -0.067 0.000 0.838 236 P HA -0.092 nan 4.420 nan 0.000 0.218 236 P C 0.139 176.849 177.300 -0.984 0.000 1.149 236 P CA 1.640 63.996 63.100 -1.241 0.000 0.817 236 P CB -0.008 30.573 31.700 -1.866 0.000 0.785 237 F N -0.650 119.160 119.950 -0.234 0.000 2.850 237 F HA 0.325 4.851 4.527 -0.000 0.000 0.329 237 F C 0.684 176.433 175.800 -0.086 0.000 1.182 237 F CA -0.998 56.931 58.000 -0.119 0.000 1.270 237 F CB -0.227 38.720 39.000 -0.088 0.000 0.979 237 F HN -0.204 nan 8.300 nan 0.000 0.506 238 E N 1.715 121.925 120.200 0.017 0.000 2.257 238 E HA 0.414 4.764 4.350 -0.000 0.000 0.278 238 E C -0.451 176.167 176.600 0.030 0.000 1.049 238 E CA 0.401 56.813 56.400 0.020 0.000 0.876 238 E CB 0.533 30.238 29.700 0.009 0.000 1.035 238 E HN 0.205 nan 8.360 nan 0.000 0.419 239 T N 2.651 117.223 114.554 0.030 0.000 2.894 239 T HA 0.197 4.547 4.350 -0.000 0.000 0.309 239 T C 0.679 175.394 174.700 0.024 0.000 1.208 239 T CA -0.686 61.432 62.100 0.030 0.000 1.016 239 T CB 1.526 70.416 68.868 0.038 0.000 1.192 239 T HN 0.243 nan 8.240 nan 0.000 0.491 240 S N 0.119 115.834 115.700 0.025 0.000 2.423 240 S HA -0.029 4.440 4.470 -0.000 0.000 0.231 240 S C 1.092 175.708 174.600 0.027 0.000 1.014 240 S CA 0.322 58.536 58.200 0.024 0.000 0.965 240 S CB -0.084 63.129 63.200 0.023 0.000 0.785 240 S HN 0.812 nan 8.310 nan 0.000 0.495 241 C N 2.132 121.450 119.300 0.031 0.000 2.307 241 C HA 0.484 4.944 4.460 -0.000 0.000 0.340 241 C C 1.633 176.650 174.990 0.045 0.000 1.275 241 C CA -0.998 58.043 59.018 0.039 0.000 1.811 241 C CB -0.123 27.642 27.740 0.041 0.000 2.372 241 C HN 0.492 nan 8.230 nan 0.000 0.531 242 L N 5.125 126.384 121.223 0.061 0.000 2.072 242 L HA 0.002 4.342 4.340 -0.000 0.000 0.205 242 L C 2.526 179.499 176.870 0.173 0.000 1.079 242 L CA 1.840 56.733 54.840 0.088 0.000 0.752 242 L CB -0.722 41.411 42.059 0.123 0.000 0.906 242 L HN 0.840 nan 8.230 nan 0.000 0.436 243 K N -0.471 120.027 120.400 0.163 0.000 2.097 243 K HA -0.271 4.049 4.320 -0.000 0.000 0.206 243 K C 2.073 178.768 176.600 0.158 0.000 1.049 243 K CA 1.721 58.117 56.287 0.182 0.000 0.933 243 K CB -0.014 32.541 32.500 0.091 0.000 0.717 243 K HN 0.384 nan 8.250 nan 0.000 0.442 244 E N 0.208 120.466 120.200 0.096 0.000 2.110 244 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 244 E C 1.553 178.188 176.600 0.059 0.000 0.988 244 E CA 2.095 58.538 56.400 0.071 0.000 0.804 244 E CB -0.274 29.458 29.700 0.054 0.000 0.745 244 E HN 0.253 nan 8.360 nan 0.000 0.458 245 T N -0.316 114.245 114.554 0.012 0.000 2.759 245 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 245 T C 1.356 175.952 174.700 -0.173 0.000 1.042 245 T CA 1.680 63.727 62.100 -0.088 0.000 1.140 245 T CB -0.535 68.208 68.868 -0.209 0.000 0.864 245 T HN 0.302 nan 8.240 nan 0.000 0.455 246 Y N 0.835 121.118 120.300 -0.028 0.000 2.314 246 Y HA 0.090 4.639 4.550 -0.000 0.000 0.293 246 Y C 2.199 178.059 175.900 -0.066 0.000 1.129 246 Y CA 0.453 58.513 58.100 -0.067 0.000 1.201 246 Y CB -0.526 37.899 38.460 -0.058 0.000 0.999 246 Y HN 0.198 nan 8.280 nan 0.000 0.541 247 I N -0.640 119.997 120.570 0.112 0.000 2.315 247 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 247 I C 2.342 178.487 176.117 0.047 0.000 1.117 247 I CA 0.976 62.313 61.300 0.063 0.000 1.404 247 I CB -0.383 37.653 38.000 0.060 0.000 1.071 247 I HN 0.086 nan 8.210 nan 0.000 0.419 248 R N 0.930 121.465 120.500 0.059 0.000 2.091 248 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 248 R C 2.287 178.602 176.300 0.024 0.000 1.136 248 R CA 1.545 57.723 56.100 0.130 0.000 0.959 248 R CB -0.589 29.854 30.300 0.240 0.000 0.856 248 R HN 0.415 nan 8.270 nan 0.000 0.437 249 I N 0.706 121.142 120.570 -0.224 0.000 2.233 249 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 249 I C 2.458 178.465 176.117 -0.184 0.000 1.093 249 I CA 1.237 62.285 61.300 -0.421 0.000 1.380 249 I CB -0.219 37.519 38.000 -0.436 0.000 1.067 249 I HN 0.076 nan 8.210 nan 0.000 0.413 250 K N 0.827 121.165 120.400 -0.103 0.000 2.032 250 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 250 K C 1.830 178.414 176.600 -0.026 0.000 1.048 250 K CA 1.159 57.404 56.287 -0.070 0.000 0.927 250 K CB -0.071 32.408 32.500 -0.035 0.000 0.712 250 K HN 0.159 nan 8.250 nan 0.000 0.441 251 K N 0.574 120.982 120.400 0.013 0.000 2.525 251 K HA -0.035 4.285 4.320 -0.000 0.000 0.192 251 K C 0.204 176.851 176.600 0.077 0.000 1.029 251 K CA 0.081 56.389 56.287 0.035 0.000 1.029 251 K CB -0.515 32.008 32.500 0.039 0.000 0.814 251 K HN 0.305 nan 8.250 nan 0.000 0.503 252 N N 2.121 120.903 118.700 0.136 0.000 2.727 252 N HA -0.165 4.574 4.740 -0.000 0.000 0.251 252 N C -1.288 174.436 175.510 0.357 0.000 1.040 252 N CA 0.241 53.480 53.050 0.316 0.000 0.712 252 N CB -0.496 38.140 38.487 0.248 0.000 0.912 252 N HN 0.346 nan 8.380 nan 0.000 0.545 253 E N 1.474 121.923 120.200 0.415 0.000 1.993 253 E HA 0.167 4.517 4.350 -0.000 0.000 0.271 253 E C -0.775 176.012 176.600 0.312 0.000 1.008 253 E CA -0.245 56.312 56.400 0.260 0.000 0.814 253 E CB 0.291 30.096 29.700 0.175 0.000 1.098 253 E HN 0.413 nan 8.360 nan 0.000 0.407 254 Y N -1.013 119.283 120.300 -0.007 0.000 2.597 254 Y HA 0.580 5.130 4.550 -0.000 0.000 0.340 254 Y C -0.947 174.872 175.900 -0.136 0.000 1.097 254 Y CA -1.375 56.560 58.100 -0.276 0.000 1.037 254 Y CB 1.268 39.286 38.460 -0.735 0.000 1.305 254 Y HN 0.103 nan 8.280 nan 0.000 0.463 255 S N 0.871 116.559 115.700 -0.021 0.000 2.737 255 S HA 0.525 4.995 4.470 -0.000 0.000 0.269 255 S C -1.394 173.306 174.600 0.167 0.000 1.150 255 S CA -0.808 57.385 58.200 -0.013 0.000 1.077 255 S CB 0.578 63.745 63.200 -0.054 0.000 1.075 255 S HN 0.799 nan 8.310 nan 0.000 0.476 256 V N 3.814 123.882 119.914 0.256 0.000 2.450 256 V HA 0.222 4.342 4.120 -0.000 0.000 0.281 256 V C -1.876 174.242 176.094 0.039 0.000 1.019 256 V CA -0.931 61.500 62.300 0.219 0.000 1.062 256 V CB -0.684 31.245 31.823 0.177 0.000 0.979 256 V HN 0.705 nan 8.190 nan 0.000 0.477 257 P HA 0.089 nan 4.420 nan 0.000 0.267 257 P C 1.025 178.239 177.300 -0.142 0.000 1.200 257 P CA -0.356 62.691 63.100 -0.088 0.000 0.772 257 P CB 0.389 32.050 31.700 -0.064 0.000 0.855 258 R N 2.193 122.549 120.500 -0.239 0.000 2.249 258 R HA -0.195 4.145 4.340 -0.000 0.000 0.230 258 R C 0.807 177.015 176.300 -0.154 0.000 1.121 258 R CA 1.619 57.598 56.100 -0.202 0.000 0.997 258 R CB -0.992 29.178 30.300 -0.216 0.000 0.867 258 R HN 0.623 nan 8.270 nan 0.000 0.465 259 H N 0.224 119.275 119.070 -0.032 0.000 2.495 259 H HA 0.133 4.689 4.556 -0.000 0.000 0.287 259 H C 0.499 175.801 175.328 -0.043 0.000 1.033 259 H CA -0.241 55.787 56.048 -0.034 0.000 1.307 259 H CB 0.209 29.949 29.762 -0.038 0.000 1.401 259 H HN 0.041 nan 8.280 nan 0.000 0.555 260 I N 1.933 122.523 120.570 0.033 0.000 2.575 260 I HA -0.103 4.067 4.170 -0.000 0.000 0.285 260 I C 0.855 176.969 176.117 -0.005 0.000 1.085 260 I CA -0.412 60.878 61.300 -0.018 0.000 1.403 260 I CB 0.120 38.063 38.000 -0.096 0.000 1.409 260 I HN 0.321 nan 8.210 nan 0.000 0.557 261 N N 7.900 126.603 118.700 0.005 0.000 2.301 261 N HA -0.051 4.689 4.740 -0.000 0.000 0.267 261 N C -1.740 173.778 175.510 0.014 0.000 1.304 261 N CA -0.754 52.311 53.050 0.024 0.000 0.851 261 N CB 1.046 39.569 38.487 0.060 0.000 1.070 261 N HN 0.278 nan 8.380 nan 0.000 0.483 262 P HA -0.157 nan 4.420 nan 0.000 0.216 262 P C 1.395 178.709 177.300 0.023 0.000 1.150 262 P CA 0.828 63.938 63.100 0.016 0.000 0.843 262 P CB 0.332 32.044 31.700 0.019 0.000 0.787 263 V N -0.114 119.825 119.914 0.042 0.000 2.358 263 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 263 V C 2.460 178.580 176.094 0.044 0.000 1.047 263 V CA 2.171 64.508 62.300 0.063 0.000 1.035 263 V CB -1.688 30.193 31.823 0.097 0.000 0.658 263 V HN 0.105 nan 8.190 nan 0.000 0.452 264 A N 0.766 123.601 122.820 0.024 0.000 1.930 264 A HA -0.176 4.143 4.320 -0.000 0.000 0.217 264 A C 2.536 180.010 177.584 -0.185 0.000 1.175 264 A CA 2.055 53.985 52.037 -0.179 0.000 0.627 264 A CB -0.696 18.198 19.000 -0.176 0.000 0.815 264 A HN 0.668 nan 8.150 nan 0.000 0.443 265 S N 0.095 115.744 115.700 -0.084 0.000 2.402 265 S HA 0.093 4.562 4.470 -0.000 0.000 0.229 265 S C 2.030 176.630 174.600 -0.000 0.000 1.021 265 S CA 1.177 59.353 58.200 -0.040 0.000 0.974 265 S CB -0.535 62.659 63.200 -0.010 0.000 0.800 265 S HN 0.826 nan 8.310 nan 0.000 0.484 266 A N 1.670 124.491 122.820 0.001 0.000 1.930 266 A HA 0.145 4.465 4.320 -0.000 0.000 0.217 266 A C 2.200 179.794 177.584 0.018 0.000 1.175 266 A CA 1.420 53.472 52.037 0.025 0.000 0.627 266 A CB -0.776 18.242 19.000 0.031 0.000 0.815 266 A HN 0.520 nan 8.150 nan 0.000 0.443 267 L N -0.111 121.097 121.223 -0.025 0.000 2.072 267 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 267 L C 2.179 179.018 176.870 -0.051 0.000 1.079 267 L CA 1.558 56.376 54.840 -0.037 0.000 0.752 267 L CB -0.447 41.553 42.059 -0.098 0.000 0.906 267 L HN 0.411 nan 8.230 nan 0.000 0.436 268 I N -0.678 119.836 120.570 -0.093 0.000 2.163 268 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 268 I C 2.652 178.752 176.117 -0.030 0.000 1.085 268 I CA 1.293 62.538 61.300 -0.091 0.000 1.347 268 I CB -0.344 37.609 38.000 -0.079 0.000 1.044 268 I HN 0.240 nan 8.210 nan 0.000 0.408 269 R N 0.354 120.900 120.500 0.077 0.000 2.091 269 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 269 R C 2.464 178.892 176.300 0.212 0.000 1.136 269 R CA 1.357 57.581 56.100 0.207 0.000 0.959 269 R CB -0.298 30.132 30.300 0.217 0.000 0.856 269 R HN 0.387 nan 8.270 nan 0.000 0.437 270 R N 0.034 120.615 120.500 0.135 0.000 2.092 270 R HA -0.023 4.317 4.340 -0.000 0.000 0.231 270 R C 2.263 178.647 176.300 0.140 0.000 1.119 270 R CA 1.292 57.466 56.100 0.123 0.000 0.970 270 R CB -0.174 30.158 30.300 0.054 0.000 0.864 270 R HN 0.236 nan 8.270 nan 0.000 0.440 271 M N 0.292 119.941 119.600 0.081 0.000 2.296 271 M HA -0.090 4.390 4.480 -0.000 0.000 0.265 271 M C 1.436 177.792 176.300 0.092 0.000 1.064 271 M CA 1.358 56.698 55.300 0.066 0.000 1.109 271 M CB 0.138 32.728 32.600 -0.016 0.000 1.396 271 M HN 0.080 nan 8.290 nan 0.000 0.430 272 L N -1.388 119.863 121.223 0.046 0.000 2.741 272 L HA 0.156 4.496 4.340 -0.000 0.000 0.237 272 L C 0.328 177.424 176.870 0.377 0.000 1.178 272 L CA -0.517 54.345 54.840 0.036 0.000 0.973 272 L CB -0.567 41.217 42.059 -0.458 0.000 1.255 272 L HN 0.151 nan 8.230 nan 0.000 0.498 273 H N 0.159 119.388 119.070 0.265 0.000 2.897 273 H HA 0.070 4.625 4.556 -0.000 0.000 0.347 273 H C 1.255 176.743 175.328 0.267 0.000 1.068 273 H CA 0.561 56.759 56.048 0.251 0.000 1.426 273 H CB 1.320 31.183 29.762 0.169 0.000 1.410 273 H HN 0.217 nan 8.280 nan 0.000 0.597 274 A N 3.561 126.247 122.820 -0.222 0.000 1.883 274 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 274 A C 0.977 178.571 177.584 0.017 0.000 1.186 274 A CA 1.590 53.578 52.037 -0.082 0.000 0.624 274 A CB -0.363 18.541 19.000 -0.160 0.000 0.822 274 A HN 0.820 nan 8.150 nan 0.000 0.444 275 D N -0.708 119.764 120.400 0.120 0.000 2.338 275 D HA 0.291 4.931 4.640 -0.000 0.000 0.255 275 D C -1.805 174.646 176.300 0.251 0.000 1.237 275 D CA -2.174 51.961 54.000 0.225 0.000 0.883 275 D CB 1.084 42.059 40.800 0.293 0.000 1.087 275 D HN 0.022 nan 8.370 nan 0.000 0.485 276 P HA -0.114 nan 4.420 nan 0.000 0.220 276 P C 1.145 178.525 177.300 0.134 0.000 1.148 276 P CA 1.267 64.449 63.100 0.136 0.000 0.803 276 P CB 0.048 31.795 31.700 0.078 0.000 0.782 277 T N -3.480 111.141 114.554 0.111 0.000 2.995 277 T HA 0.007 4.356 4.350 -0.000 0.000 0.269 277 T C 1.577 176.324 174.700 0.078 0.000 1.091 277 T CA 0.699 62.851 62.100 0.087 0.000 1.128 277 T CB -1.017 67.890 68.868 0.065 0.000 0.891 277 T HN 0.066 nan 8.240 nan 0.000 0.492 278 L N -0.152 121.123 121.223 0.087 0.000 2.591 278 L HA 0.280 4.620 4.340 -0.000 0.000 0.228 278 L C 1.220 178.092 176.870 0.004 0.000 1.133 278 L CA -0.244 54.594 54.840 -0.002 0.000 0.880 278 L CB -0.093 41.880 42.059 -0.142 0.000 1.033 278 L HN 0.072 nan 8.230 nan 0.000 0.450 279 R N 0.751 121.313 120.500 0.103 0.000 2.594 279 R HA 0.196 4.536 4.340 -0.000 0.000 0.272 279 R C -2.173 174.183 176.300 0.095 0.000 1.074 279 R CA -1.720 54.456 56.100 0.127 0.000 1.105 279 R CB -0.056 30.356 30.300 0.187 0.000 1.008 279 R HN -0.142 nan 8.270 nan 0.000 0.472 280 P HA -0.012 nan 4.420 nan 0.000 0.271 280 P C -0.499 176.850 177.300 0.081 0.000 1.218 280 P CA -0.231 62.911 63.100 0.069 0.000 0.780 280 P CB 0.868 32.606 31.700 0.063 0.000 0.901 281 S N 0.778 116.519 115.700 0.068 0.000 2.614 281 S HA 0.098 4.568 4.470 -0.000 0.000 0.265 281 S C 1.363 175.979 174.600 0.027 0.000 1.303 281 S CA -0.579 57.663 58.200 0.069 0.000 1.000 281 S CB 0.087 63.322 63.200 0.059 0.000 0.935 281 S HN 0.194 nan 8.310 nan 0.000 0.551 282 V N 1.643 121.554 119.914 -0.004 0.000 2.332 282 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 282 V C 2.985 179.031 176.094 -0.080 0.000 1.055 282 V CA 2.217 64.467 62.300 -0.083 0.000 1.038 282 V CB -2.052 29.657 31.823 -0.191 0.000 0.651 282 V HN 1.015 nan 8.190 nan 0.000 0.450 283 A N -0.261 122.526 122.820 -0.055 0.000 1.972 283 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 283 A C 2.194 179.753 177.584 -0.042 0.000 1.169 283 A CA 1.780 53.785 52.037 -0.053 0.000 0.635 283 A CB -0.457 18.523 19.000 -0.032 0.000 0.810 283 A HN 0.628 nan 8.150 nan 0.000 0.446 284 E N -0.271 119.920 120.200 -0.016 0.000 2.208 284 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 284 E C 1.827 178.434 176.600 0.011 0.000 0.988 284 E CA 0.629 57.032 56.400 0.005 0.000 0.828 284 E CB -0.199 29.516 29.700 0.025 0.000 0.763 284 E HN 0.637 nan 8.360 nan 0.000 0.478 285 L N 0.446 121.665 121.223 -0.007 0.000 2.017 285 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 285 L C 2.174 178.977 176.870 -0.112 0.000 1.073 285 L CA 0.565 55.414 54.840 0.015 0.000 0.745 285 L CB -0.361 41.696 42.059 -0.003 0.000 0.894 285 L HN 0.222 nan 8.230 nan 0.000 0.432 286 L N -0.068 120.993 121.223 -0.270 0.000 2.079 286 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 286 L C 2.589 179.302 176.870 -0.261 0.000 1.081 286 L CA 2.485 57.044 54.840 -0.467 0.000 0.752 286 L CB -1.885 39.988 42.059 -0.310 0.000 0.896 286 L HN 0.490 nan 8.230 nan 0.000 0.433 287 T N -4.487 110.019 114.554 -0.080 0.000 3.107 287 T HA 0.034 4.384 4.350 -0.000 0.000 0.249 287 T C 0.593 175.348 174.700 0.091 0.000 1.096 287 T CA -0.479 61.624 62.100 0.004 0.000 1.012 287 T CB -0.190 68.677 68.868 -0.002 0.000 0.977 287 T HN 0.123 nan 8.240 nan 0.000 0.527 288 D N 1.509 122.014 120.400 0.176 0.000 2.400 288 D HA 0.056 4.695 4.640 -0.000 0.000 0.238 288 D C 1.313 177.766 176.300 0.255 0.000 1.157 288 D CA -0.092 54.048 54.000 0.233 0.000 0.889 288 D CB 0.769 41.756 40.800 0.311 0.000 1.199 288 D HN 0.265 nan 8.370 nan 0.000 0.436 289 E N 2.027 122.333 120.200 0.178 0.000 2.097 289 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 289 E C 1.684 178.365 176.600 0.135 0.000 1.000 289 E CA 0.873 57.352 56.400 0.132 0.000 0.804 289 E CB -0.188 29.571 29.700 0.098 0.000 0.740 289 E HN 0.657 nan 8.360 nan 0.000 0.454 290 F N 0.305 120.256 119.950 0.001 0.000 2.115 290 F HA -0.271 4.256 4.527 -0.000 0.000 0.300 290 F C 1.588 177.255 175.800 -0.221 0.000 1.092 290 F CA 1.823 59.730 58.000 -0.155 0.000 1.245 290 F CB -0.461 38.361 39.000 -0.296 0.000 0.995 290 F HN 0.043 nan 8.300 nan 0.000 0.481 291 F N -0.061 119.809 119.950 -0.134 0.000 2.270 291 F HA -0.049 4.478 4.527 -0.000 0.000 0.295 291 F C 2.667 178.361 175.800 -0.177 0.000 1.087 291 F CA 1.448 59.305 58.000 -0.238 0.000 1.365 291 F CB -1.138 37.816 39.000 -0.077 0.000 1.056 291 F HN 0.036 nan 8.300 nan 0.000 0.506 292 T N -3.131 111.475 114.554 0.087 0.000 3.067 292 T HA -0.030 4.319 4.350 -0.000 0.000 0.257 292 T C 1.995 176.695 174.700 -0.001 0.000 1.105 292 T CA 0.787 62.911 62.100 0.040 0.000 1.104 292 T CB -0.530 68.372 68.868 0.057 0.000 0.925 292 T HN 0.263 nan 8.240 nan 0.000 0.498 293 S N 1.455 117.139 115.700 -0.027 0.000 2.341 293 S HA 0.363 4.833 4.470 -0.000 0.000 0.216 293 S C 1.481 176.057 174.600 -0.040 0.000 1.034 293 S CA 0.213 58.398 58.200 -0.025 0.000 0.964 293 S CB -1.041 62.151 63.200 -0.013 0.000 0.882 293 S HN 0.707 nan 8.310 nan 0.000 0.469 294 G N -0.127 108.615 108.800 -0.097 0.000 2.568 294 G HA2 0.470 4.429 3.960 -0.000 0.000 0.293 294 G HA3 0.470 4.429 3.960 -0.000 0.000 0.293 294 G C -1.080 173.799 174.900 -0.034 0.000 1.347 294 G CA -0.948 44.112 45.100 -0.066 0.000 1.039 294 G HN 0.389 nan 8.290 nan 0.000 0.523 295 Y N 0.504 120.739 120.300 -0.108 0.000 2.442 295 Y HA 0.425 4.975 4.550 -0.000 0.000 0.330 295 Y C 0.205 176.043 175.900 -0.103 0.000 1.129 295 Y CA -0.558 57.490 58.100 -0.086 0.000 1.365 295 Y CB 0.562 38.982 38.460 -0.068 0.000 1.233 295 Y HN 0.518 nan 8.280 nan 0.000 0.529 296 A N 9.420 131.817 122.820 -0.705 0.000 2.409 296 A HA 0.495 4.815 4.320 -0.000 0.000 0.300 296 A C -2.746 174.402 177.584 -0.727 0.000 1.273 296 A CA -1.618 50.063 52.037 -0.592 0.000 0.774 296 A CB 0.068 18.912 19.000 -0.259 0.000 1.144 296 A HN 0.625 nan 8.150 nan 0.000 0.472 297 P HA 0.239 nan 4.420 nan 0.000 0.271 297 P C 0.435 177.679 177.300 -0.093 0.000 1.218 297 P CA -0.215 62.629 63.100 -0.426 0.000 0.780 297 P CB 0.872 32.404 31.700 -0.280 0.000 0.901 298 M N 0.379 119.970 119.600 -0.016 0.000 2.501 298 M HA 0.090 4.570 4.480 -0.000 0.000 0.261 298 M C 0.704 177.123 176.300 0.198 0.000 1.129 298 M CA 1.037 56.397 55.300 0.100 0.000 1.126 298 M CB 0.129 32.757 32.600 0.046 0.000 1.359 298 M HN 0.249 nan 8.290 nan 0.000 0.471 299 R N 0.078 120.593 120.500 0.025 0.000 2.686 299 R HA 0.684 5.024 4.340 -0.000 0.000 0.283 299 R C -1.652 174.438 176.300 -0.350 0.000 0.978 299 R CA -0.240 55.813 56.100 -0.078 0.000 0.897 299 R CB 1.847 32.138 30.300 -0.015 0.000 1.192 299 R HN 0.052 nan 8.270 nan 0.000 0.457 300 L N 4.096 124.999 121.223 -0.533 0.000 2.365 300 L HA 0.644 4.984 4.340 -0.000 0.000 0.273 300 L C -1.976 174.766 176.870 -0.214 0.000 1.000 300 L CA -2.036 52.516 54.840 -0.481 0.000 0.819 300 L CB 2.245 43.819 42.059 -0.808 0.000 1.284 300 L HN 0.482 nan 8.230 nan 0.000 0.418 301 P HA 0.094 nan 4.420 nan 0.000 0.274 301 P C 0.555 177.839 177.300 -0.027 0.000 1.246 301 P CA -0.354 62.711 63.100 -0.058 0.000 0.795 301 P CB 0.671 32.345 31.700 -0.043 0.000 1.006 302 T N -3.228 111.325 114.554 -0.001 0.000 3.007 302 T HA -0.125 4.225 4.350 -0.000 0.000 0.270 302 T C 1.685 176.399 174.700 0.022 0.000 1.107 302 T CA 1.243 63.356 62.100 0.022 0.000 1.118 302 T CB -1.100 67.781 68.868 0.023 0.000 0.889 302 T HN 0.490 nan 8.240 nan 0.000 0.506 303 S N 0.744 116.449 115.700 0.009 0.000 2.442 303 S HA -0.125 4.345 4.470 -0.000 0.000 0.236 303 S C 2.046 176.657 174.600 0.019 0.000 1.007 303 S CA 0.734 58.939 58.200 0.009 0.000 0.965 303 S CB -1.463 61.737 63.200 -0.001 0.000 0.773 303 S HN 0.678 nan 8.310 nan 0.000 0.504 304 C N 1.305 120.622 119.300 0.029 0.000 2.430 304 C HA 0.187 4.647 4.460 -0.000 0.000 0.288 304 C C 2.342 177.381 174.990 0.082 0.000 1.448 304 C CA 0.187 59.242 59.018 0.061 0.000 1.784 304 C CB -1.823 25.967 27.740 0.084 0.000 1.776 304 C HN 0.603 nan 8.230 nan 0.000 0.547 305 L N 0.894 122.153 121.223 0.061 0.000 2.376 305 L HA -0.057 4.283 4.340 -0.000 0.000 0.219 305 L C 2.502 179.385 176.870 0.022 0.000 1.133 305 L CA 1.837 56.704 54.840 0.045 0.000 0.816 305 L CB -0.357 41.726 42.059 0.039 0.000 0.933 305 L HN 0.600 nan 8.230 nan 0.000 0.449 306 T N -4.832 109.732 114.554 0.018 0.000 3.057 306 T HA 0.241 4.591 4.350 -0.000 0.000 0.254 306 T C 0.281 174.982 174.700 0.002 0.000 0.965 306 T CA 0.334 62.436 62.100 0.004 0.000 0.978 306 T CB 0.201 69.071 68.868 0.003 0.000 1.169 306 T HN -0.029 nan 8.240 nan 0.000 0.489 307 V N -0.414 119.505 119.914 0.008 0.000 2.962 307 V HA 0.806 4.926 4.120 -0.000 0.000 0.313 307 V C -3.203 172.897 176.094 0.010 0.000 1.099 307 V CA -3.026 59.276 62.300 0.003 0.000 0.971 307 V CB 2.082 33.904 31.823 -0.002 0.000 1.028 307 V HN 0.024 nan 8.190 nan 0.000 0.430 308 P HA 0.315 nan 4.420 nan 0.000 0.271 308 P C -2.606 174.694 177.300 -0.000 0.000 1.218 308 P CA -0.861 62.245 63.100 0.009 0.000 0.780 308 P CB -0.126 31.577 31.700 0.004 0.000 0.901 309 P HA 0.165 nan 4.420 nan 0.000 0.272 309 P C -1.255 176.037 177.300 -0.014 0.000 1.223 309 P CA -0.209 62.884 63.100 -0.013 0.000 0.784 309 P CB 1.258 32.946 31.700 -0.020 0.000 0.923 310 R N 0.000 120.488 120.500 -0.020 0.000 2.786 310 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 310 R CA 0.000 56.084 56.100 -0.028 0.000 0.921 310 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 310 R HN 0.000 nan 8.270 nan 0.000 0.535