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 2wym_1_E DATA FIRST_RESID 1 DATA SEQUENCE MSKVKSITRE SWILSTFPEW GSWLNEEIEQ EQVAPGTFAM WWLGCTGIWL DATA SEQUENCE KSEGGTNVCV DFWCGTGKQS HGXXXXXXXX XXXXXXXXXX LQPNLRTTPF DATA SEQUENCE VLDPFAIRQI DAVLATHDHN DHIDVNVAAA VMQNCADDVP FIGPKTCVDL DATA SEQUENCE WIGWGVPKER CIVVKPGDVV KVKDIEIHAL DAFDXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXMDDRAV NYLFKTPGGS LYHSGDSHYS NYYAKHGNEH QIDVALGSYG DATA SEQUENCE ENPRGITDKM TSADMLRMGE ALNAKVVIPF HHDIWSNFQA DPQEIRVLWE DATA SEQUENCE MKKDRLKYGF KPFIWQVGGK FTWPLDKDNF EYHYPRGF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 S N 3.083 118.782 115.700 -0.002 0.000 2.617 2 S HA 0.410 4.880 4.470 -0.000 0.000 0.259 2 S C 0.879 175.478 174.600 -0.003 0.000 1.301 2 S CA -0.284 57.914 58.200 -0.003 0.000 0.984 2 S CB 0.999 64.196 63.200 -0.005 0.000 0.954 2 S HN 0.831 nan 8.310 nan 0.000 0.572 3 K N -0.028 120.370 120.400 -0.003 0.000 2.097 3 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 3 K C 1.849 178.445 176.600 -0.007 0.000 1.049 3 K CA 1.477 57.763 56.287 -0.003 0.000 0.933 3 K CB -0.739 31.759 32.500 -0.003 0.000 0.717 3 K HN 0.655 nan 8.250 nan 0.000 0.442 4 V N -1.545 118.363 119.914 -0.011 0.000 3.305 4 V HA -0.061 4.059 4.120 -0.000 0.000 0.269 4 V C 1.465 177.551 176.094 -0.013 0.000 1.157 4 V CA 1.266 63.556 62.300 -0.017 0.000 1.157 4 V CB -0.384 31.427 31.823 -0.020 0.000 0.772 4 V HN 0.152 nan 8.190 nan 0.000 0.498 5 K N 0.862 121.258 120.400 -0.007 0.000 2.387 5 K HA 0.130 4.450 4.320 -0.000 0.000 0.197 5 K C 2.330 178.930 176.600 0.001 0.000 1.127 5 K CA 0.952 57.237 56.287 -0.004 0.000 0.950 5 K CB 0.384 32.882 32.500 -0.004 0.000 1.017 5 K HN 0.618 nan 8.250 nan 0.000 0.519 6 S N 0.680 116.381 115.700 0.003 0.000 2.425 6 S HA 0.081 4.551 4.470 -0.000 0.000 0.225 6 S C 0.990 175.599 174.600 0.015 0.000 1.024 6 S CA -0.006 58.199 58.200 0.008 0.000 0.951 6 S CB -0.288 62.916 63.200 0.007 0.000 0.796 6 S HN 0.068 nan 8.310 nan 0.000 0.498 7 I N 3.574 124.154 120.570 0.016 0.000 2.618 7 I HA 0.138 4.308 4.170 -0.000 0.000 0.284 7 I C 0.702 176.841 176.117 0.036 0.000 1.146 7 I CA 0.002 61.321 61.300 0.031 0.000 1.425 7 I CB 0.818 38.833 38.000 0.025 0.000 1.383 7 I HN 0.372 nan 8.210 nan 0.000 0.562 8 T N 2.731 117.323 114.554 0.063 0.000 2.940 8 T HA 0.356 4.706 4.350 -0.000 0.000 0.288 8 T C 0.869 175.652 174.700 0.138 0.000 1.045 8 T CA -0.907 61.236 62.100 0.072 0.000 1.018 8 T CB 1.885 70.788 68.868 0.058 0.000 1.151 8 T HN 0.590 nan 8.240 nan 0.000 0.529 9 R N 0.136 120.723 120.500 0.144 0.000 2.081 9 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 9 R C 1.688 178.167 176.300 0.298 0.000 1.131 9 R CA 1.780 58.039 56.100 0.264 0.000 0.960 9 R CB -0.264 30.150 30.300 0.191 0.000 0.856 9 R HN 0.735 nan 8.270 nan 0.000 0.436 10 E N -0.016 120.275 120.200 0.152 0.000 2.107 10 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 10 E C 2.007 178.648 176.600 0.068 0.000 0.982 10 E CA 1.593 58.041 56.400 0.080 0.000 0.809 10 E CB -0.029 29.691 29.700 0.034 0.000 0.756 10 E HN 0.444 nan 8.360 nan 0.000 0.459 11 S N -0.111 115.646 115.700 0.096 0.000 2.383 11 S HA -0.181 4.289 4.470 -0.000 0.000 0.227 11 S C 1.940 176.612 174.600 0.119 0.000 1.026 11 S CA 0.788 59.035 58.200 0.079 0.000 0.981 11 S CB -0.808 62.437 63.200 0.075 0.000 0.818 11 S HN 0.538 nan 8.310 nan 0.000 0.472 12 W N 2.462 123.771 121.300 0.014 0.000 2.355 12 W HA 0.032 4.692 4.660 -0.000 0.000 0.309 12 W C 1.716 178.267 176.519 0.053 0.000 1.206 12 W CA 0.967 58.322 57.345 0.018 0.000 1.284 12 W CB -0.645 28.832 29.460 0.028 0.000 1.145 12 W HN 0.258 nan 8.180 nan 0.000 0.502 13 I N 0.377 120.788 120.570 -0.264 0.000 2.163 13 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 13 I C 2.277 178.307 176.117 -0.145 0.000 1.085 13 I CA 1.200 62.295 61.300 -0.342 0.000 1.347 13 I CB -0.729 37.153 38.000 -0.196 0.000 1.044 13 I HN -0.005 nan 8.210 nan 0.000 0.408 14 L N -0.098 121.059 121.223 -0.111 0.000 2.275 14 L HA -0.105 4.235 4.340 -0.000 0.000 0.215 14 L C 2.408 179.214 176.870 -0.106 0.000 1.119 14 L CA 1.542 56.327 54.840 -0.093 0.000 0.790 14 L CB -0.689 41.328 42.059 -0.070 0.000 0.919 14 L HN 0.093 nan 8.230 nan 0.000 0.443 15 S N -2.051 113.572 115.700 -0.128 0.000 2.501 15 S HA -0.007 4.463 4.470 -0.000 0.000 0.220 15 S C 1.682 176.160 174.600 -0.203 0.000 0.997 15 S CA 1.054 59.185 58.200 -0.114 0.000 0.919 15 S CB 0.121 63.298 63.200 -0.038 0.000 0.778 15 S HN 0.473 nan 8.310 nan 0.000 0.523 16 T N 0.607 114.925 114.554 -0.394 0.000 3.056 16 T HA 0.357 4.707 4.350 -0.000 0.000 0.243 16 T C 0.116 174.405 174.700 -0.685 0.000 0.995 16 T CA 0.209 61.922 62.100 -0.646 0.000 1.091 16 T CB 0.029 68.211 68.868 -1.143 0.000 0.990 16 T HN 0.186 nan 8.240 nan 0.000 0.464 17 F N 2.600 122.383 119.950 -0.278 0.000 2.425 17 F HA 0.516 5.043 4.527 0.000 0.000 0.331 17 F C -2.057 173.631 175.800 -0.187 0.000 1.085 17 F CA -2.665 55.188 58.000 -0.244 0.000 1.028 17 F CB 0.451 39.241 39.000 -0.351 0.000 1.177 17 F HN -0.133 nan 8.300 nan 0.000 0.487 18 P HA 0.150 nan 4.420 nan 0.000 0.272 18 P C -0.142 177.233 177.300 0.125 0.000 1.223 18 P CA -0.169 62.996 63.100 0.108 0.000 0.784 18 P CB 1.129 32.889 31.700 0.099 0.000 0.923 19 E N 0.849 121.166 120.200 0.196 0.000 2.070 19 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 19 E C 1.275 178.011 176.600 0.227 0.000 1.004 19 E CA 1.919 58.411 56.400 0.153 0.000 0.805 19 E CB -0.445 29.409 29.700 0.257 0.000 0.744 19 E HN 0.562 nan 8.360 nan 0.000 0.451 20 W N 0.179 121.472 121.300 -0.013 0.000 2.905 20 W HA 0.292 4.952 4.660 -0.000 0.000 0.251 20 W C 1.562 178.105 176.519 0.040 0.000 1.305 20 W CA 0.996 58.328 57.345 -0.022 0.000 1.465 20 W CB -0.415 29.044 29.460 -0.002 0.000 1.122 20 W HN 0.280 nan 8.180 nan 0.000 0.659 21 G N 0.868 109.809 108.800 0.235 0.000 2.565 21 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.295 21 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.295 21 G C 0.968 175.972 174.900 0.174 0.000 1.165 21 G CA 1.653 46.846 45.100 0.154 0.000 0.977 21 G HN 0.558 nan 8.290 nan 0.000 0.546 22 S N -0.738 115.053 115.700 0.151 0.000 2.663 22 S HA 0.222 4.692 4.470 -0.000 0.000 0.243 22 S C 1.334 176.000 174.600 0.109 0.000 1.009 22 S CA 0.787 59.046 58.200 0.098 0.000 0.988 22 S CB 0.015 63.236 63.200 0.033 0.000 0.896 22 S HN 0.903 nan 8.310 nan 0.000 0.502 23 W N 1.722 123.030 121.300 0.014 0.000 2.317 23 W HA -0.158 4.502 4.660 -0.000 0.000 0.318 23 W C 1.398 177.913 176.519 -0.007 0.000 1.227 23 W CA 1.050 58.389 57.345 -0.009 0.000 1.269 23 W CB -0.524 28.912 29.460 -0.041 0.000 1.155 23 W HN 0.506 nan 8.180 nan 0.000 0.484 24 L N 1.729 123.162 121.223 0.350 0.000 2.156 24 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 24 L C 1.934 178.635 176.870 -0.283 0.000 1.095 24 L CA 2.093 56.989 54.840 0.094 0.000 0.770 24 L CB -1.099 41.050 42.059 0.150 0.000 0.914 24 L HN -0.091 nan 8.230 nan 0.000 0.439 25 N N -0.359 118.204 118.700 -0.229 0.000 2.104 25 N HA -0.224 4.516 4.740 -0.000 0.000 0.190 25 N C 1.626 176.936 175.510 -0.333 0.000 1.024 25 N CA 1.835 54.682 53.050 -0.338 0.000 0.853 25 N CB -0.099 38.275 38.487 -0.187 0.000 1.008 25 N HN 0.458 nan 8.380 nan 0.000 0.424 26 E N 0.410 120.454 120.200 -0.258 0.000 2.107 26 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 26 E C 1.651 178.076 176.600 -0.292 0.000 0.982 26 E CA 0.743 56.984 56.400 -0.264 0.000 0.809 26 E CB 0.035 29.567 29.700 -0.280 0.000 0.756 26 E HN 0.412 nan 8.360 nan 0.000 0.459 27 E N 0.419 120.423 120.200 -0.326 0.000 2.106 27 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 27 E C 2.063 178.499 176.600 -0.274 0.000 0.984 27 E CA 0.640 56.896 56.400 -0.239 0.000 0.806 27 E CB 0.044 29.677 29.700 -0.113 0.000 0.750 27 E HN 0.256 nan 8.360 nan 0.000 0.458 28 I N 0.939 121.139 120.570 -0.616 0.000 2.202 28 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 28 I C 2.572 178.465 176.117 -0.373 0.000 1.091 28 I CA 1.124 61.894 61.300 -0.883 0.000 1.368 28 I CB -0.208 36.923 38.000 -1.448 0.000 1.058 28 I HN 0.119 nan 8.210 nan 0.000 0.410 29 E N 0.717 120.724 120.200 -0.321 0.000 2.153 29 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 29 E C 2.074 178.624 176.600 -0.084 0.000 0.988 29 E CA 1.139 57.441 56.400 -0.164 0.000 0.811 29 E CB 0.080 29.680 29.700 -0.165 0.000 0.746 29 E HN 0.461 nan 8.360 nan 0.000 0.466 30 Q N 0.277 120.021 119.800 -0.094 0.000 2.319 30 Q HA -0.005 4.335 4.340 -0.000 0.000 0.202 30 Q C -0.534 175.476 176.000 0.016 0.000 0.896 30 Q CA -0.169 55.607 55.803 -0.046 0.000 0.942 30 Q CB 0.549 29.240 28.738 -0.078 0.000 1.083 30 Q HN 0.001 nan 8.270 nan 0.000 0.510 31 E N 1.319 121.558 120.200 0.065 0.000 2.180 31 E HA -0.011 4.339 4.350 -0.000 0.000 0.283 31 E C -0.828 175.861 176.600 0.148 0.000 1.061 31 E CA 0.048 56.550 56.400 0.170 0.000 0.861 31 E CB 0.550 30.480 29.700 0.384 0.000 1.056 31 E HN 0.002 nan 8.360 nan 0.000 0.407 32 Q N 4.042 123.908 119.800 0.110 0.000 2.566 32 Q HA 0.167 4.507 4.340 -0.000 0.000 0.221 32 Q C -0.565 175.487 176.000 0.087 0.000 1.195 32 Q CA -0.416 55.437 55.803 0.084 0.000 0.967 32 Q CB 0.658 29.427 28.738 0.052 0.000 1.337 32 Q HN 0.341 nan 8.270 nan 0.000 0.553 33 V N 2.274 122.255 119.914 0.112 0.000 2.409 33 V HA 0.079 4.199 4.120 -0.000 0.000 0.270 33 V C 0.854 176.987 176.094 0.065 0.000 1.019 33 V CA -0.289 62.071 62.300 0.099 0.000 1.066 33 V CB -0.095 31.816 31.823 0.147 0.000 1.021 33 V HN 0.674 nan 8.190 nan 0.000 0.476 34 A N 8.589 131.427 122.820 0.030 0.000 2.483 34 A HA 0.438 4.758 4.320 -0.000 0.000 0.238 34 A C -2.075 175.521 177.584 0.021 0.000 1.070 34 A CA -0.949 51.096 52.037 0.013 0.000 0.770 34 A CB -0.291 18.698 19.000 -0.018 0.000 1.008 34 A HN 0.679 nan 8.150 nan 0.000 0.497 35 P HA 0.251 nan 4.420 nan 0.000 0.266 35 P C 0.944 178.255 177.300 0.019 0.000 1.195 35 P CA 1.786 64.904 63.100 0.030 0.000 0.768 35 P CB 0.529 32.242 31.700 0.022 0.000 0.838 36 G N 0.847 109.674 108.800 0.045 0.000 2.148 36 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.254 36 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.254 36 G C 0.226 175.145 174.900 0.032 0.000 0.981 36 G CA 0.452 45.578 45.100 0.042 0.000 0.670 36 G HN 0.888 nan 8.290 nan 0.000 0.528 37 T N -1.953 112.636 114.554 0.059 0.000 2.838 37 T HA 0.848 5.198 4.350 -0.000 0.000 0.292 37 T C -0.559 174.262 174.700 0.203 0.000 1.113 37 T CA -0.383 61.734 62.100 0.029 0.000 1.008 37 T CB 2.655 71.462 68.868 -0.101 0.000 1.259 37 T HN 1.610 nan 8.240 nan 0.000 0.520 38 F N -0.601 119.431 119.950 0.136 0.000 2.591 38 F HA 0.900 5.427 4.527 0.000 0.000 0.309 38 F C -0.832 174.992 175.800 0.040 0.000 1.098 38 F CA -1.476 56.588 58.000 0.106 0.000 0.937 38 F CB 1.167 40.245 39.000 0.129 0.000 1.250 38 F HN 0.908 nan 8.300 nan 0.000 0.447 39 A N 5.541 128.499 122.820 0.230 0.000 2.324 39 A HA 0.909 5.229 4.320 -0.000 0.000 0.330 39 A C -0.628 176.966 177.584 0.016 0.000 1.165 39 A CA -0.736 51.265 52.037 -0.060 0.000 0.813 39 A CB 1.285 20.159 19.000 -0.209 0.000 1.197 39 A HN 1.105 nan 8.150 nan 0.000 0.484 40 M N 0.770 120.260 119.600 -0.184 0.000 2.531 40 M HA 0.747 5.227 4.480 -0.000 0.000 0.286 40 M C -1.997 174.362 176.300 0.100 0.000 1.232 40 M CA -0.559 54.827 55.300 0.143 0.000 0.877 40 M CB 1.958 34.806 32.600 0.413 0.000 1.726 40 M HN 0.657 nan 8.290 nan 0.000 0.463 41 W N 1.276 122.937 121.300 0.601 0.000 2.844 41 W HA 0.398 5.058 4.660 0.000 0.000 0.340 41 W C -1.723 174.931 176.519 0.225 0.000 1.093 41 W CA -0.432 57.178 57.345 0.441 0.000 1.212 41 W CB 1.962 31.553 29.460 0.218 0.000 1.422 41 W HN 0.787 nan 8.180 nan 0.000 0.515 42 W N 4.616 125.669 121.300 -0.412 0.000 2.308 42 W HA 0.396 5.056 4.660 -0.000 0.000 0.311 42 W C -0.111 176.226 176.519 -0.302 0.000 1.088 42 W CA -1.027 55.962 57.345 -0.593 0.000 1.309 42 W CB 0.351 28.976 29.460 -1.392 0.000 1.229 42 W HN 0.298 nan 8.180 nan 0.000 0.427 43 L N 6.359 127.626 121.223 0.072 0.000 2.592 43 L HA 0.380 4.720 4.340 -0.000 0.000 0.227 43 L C 1.117 177.846 176.870 -0.235 0.000 1.127 43 L CA 0.400 55.186 54.840 -0.089 0.000 0.884 43 L CB -0.915 41.147 42.059 0.005 0.000 1.065 43 L HN 0.654 nan 8.230 nan 0.000 0.457 44 G N -1.518 106.975 108.800 -0.513 0.000 2.674 44 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.686 44 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.686 44 G C -0.087 174.668 174.900 -0.241 0.000 1.195 44 G CA -0.796 43.941 45.100 -0.604 0.000 0.776 44 G HN 0.131 nan 8.290 nan 0.000 0.654 45 C N -0.450 118.681 119.300 -0.281 0.000 0.444 45 C HA -0.296 4.164 4.460 -0.000 0.000 0.029 45 C C 2.704 177.516 174.990 -0.296 0.000 0.241 45 C CA 3.529 62.320 59.018 -0.379 0.000 0.521 45 C CB -1.150 26.262 27.740 -0.546 0.000 3.212 45 C HN 2.786 nan 8.230 nan 0.000 1.115 46 T N 0.222 114.470 114.554 -0.510 0.000 3.186 46 T HA 0.459 4.809 4.350 -0.000 0.000 0.257 46 T C 0.494 175.296 174.700 0.170 0.000 1.029 46 T CA 0.999 62.742 62.100 -0.595 0.000 0.916 46 T CB -0.225 68.369 68.868 -0.457 0.000 1.041 46 T HN 1.751 nan 8.240 nan 0.000 0.562 47 G N 2.271 111.222 108.800 0.252 0.000 2.367 47 G HA2 0.491 4.451 3.960 -0.000 0.000 0.280 47 G HA3 0.491 4.451 3.960 -0.000 0.000 0.280 47 G C -0.436 174.736 174.900 0.454 0.000 1.175 47 G CA -0.361 44.967 45.100 0.380 0.000 1.001 47 G HN 0.447 nan 8.290 nan 0.000 0.437 48 I N 3.040 123.863 120.570 0.422 0.000 2.465 48 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 48 I C -0.837 175.442 176.117 0.270 0.000 1.014 48 I CA -1.551 59.999 61.300 0.416 0.000 1.093 48 I CB 1.925 40.219 38.000 0.490 0.000 1.267 48 I HN 0.520 nan 8.210 nan 0.000 0.431 49 W N 8.177 129.592 121.300 0.192 0.000 2.318 49 W HA 0.418 5.078 4.660 -0.000 0.000 0.315 49 W C -1.720 174.958 176.519 0.265 0.000 1.033 49 W CA -0.849 56.581 57.345 0.142 0.000 1.275 49 W CB 1.722 31.243 29.460 0.101 0.000 1.250 49 W HN 0.302 nan 8.180 nan 0.000 0.421 50 L N 6.606 127.830 121.223 0.003 0.000 2.309 50 L HA 0.458 4.798 4.340 -0.000 0.000 0.282 50 L C -0.617 176.356 176.870 0.172 0.000 1.036 50 L CA -0.176 54.696 54.840 0.052 0.000 0.806 50 L CB 1.410 43.257 42.059 -0.353 0.000 1.220 50 L HN 0.420 nan 8.230 nan 0.000 0.429 51 K N 3.233 123.848 120.400 0.359 0.000 2.579 51 K HA 0.473 4.793 4.320 -0.000 0.000 0.250 51 K C -0.586 176.167 176.600 0.255 0.000 0.952 51 K CA -0.399 56.096 56.287 0.347 0.000 0.857 51 K CB 1.133 33.974 32.500 0.567 0.000 1.123 51 K HN 0.821 nan 8.250 nan 0.000 0.433 52 S N 2.027 117.822 115.700 0.159 0.000 2.624 52 S HA 0.035 4.505 4.470 -0.000 0.000 0.263 52 S C 1.157 175.849 174.600 0.153 0.000 1.287 52 S CA -0.099 58.193 58.200 0.153 0.000 0.990 52 S CB 1.079 64.332 63.200 0.089 0.000 0.950 52 S HN 0.761 nan 8.310 nan 0.000 0.561 53 E N 0.518 120.803 120.200 0.142 0.000 2.209 53 E HA -0.056 4.294 4.350 -0.000 0.000 0.196 53 E C 1.476 178.128 176.600 0.087 0.000 0.993 53 E CA 1.065 57.531 56.400 0.110 0.000 0.819 53 E CB -0.905 28.852 29.700 0.096 0.000 0.745 53 E HN 0.786 nan 8.360 nan 0.000 0.477 54 G N 0.287 109.134 108.800 0.078 0.000 3.210 54 G HA2 0.247 4.207 3.960 -0.000 0.000 0.220 54 G HA3 0.247 4.207 3.960 -0.000 0.000 0.220 54 G C 1.026 175.962 174.900 0.060 0.000 1.200 54 G CA -0.062 45.074 45.100 0.059 0.000 0.834 54 G HN 0.518 nan 8.290 nan 0.000 0.524 55 G N -0.399 108.450 108.800 0.082 0.000 2.168 55 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.263 55 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.263 55 G C 0.473 175.423 174.900 0.083 0.000 0.977 55 G CA 0.471 45.625 45.100 0.089 0.000 0.659 55 G HN 0.651 nan 8.290 nan 0.000 0.533 56 T N 1.706 116.298 114.554 0.063 0.000 2.834 56 T HA 0.388 4.738 4.350 -0.000 0.000 0.298 56 T C 0.224 174.939 174.700 0.025 0.000 0.966 56 T CA -0.078 62.036 62.100 0.023 0.000 1.141 56 T CB 0.828 69.693 68.868 -0.005 0.000 0.905 56 T HN 0.287 nan 8.240 nan 0.000 0.535 57 N N 2.571 121.263 118.700 -0.013 0.000 2.424 57 N HA 0.483 5.223 4.740 -0.000 0.000 0.271 57 N C -1.037 174.238 175.510 -0.391 0.000 0.985 57 N CA -0.311 52.693 53.050 -0.077 0.000 0.921 57 N CB 1.947 40.530 38.487 0.160 0.000 1.149 57 N HN 0.289 nan 8.380 nan 0.000 0.492 58 V N 1.481 121.026 119.914 -0.615 0.000 2.735 58 V HA 0.409 4.529 4.120 -0.000 0.000 0.310 58 V C -0.543 174.968 176.094 -0.970 0.000 1.061 58 V CA -0.746 61.145 62.300 -0.681 0.000 0.913 58 V CB 2.357 33.860 31.823 -0.533 0.000 1.005 58 V HN 0.737 nan 8.190 nan 0.000 0.428 59 C N 5.914 124.738 119.300 -0.793 0.000 2.383 59 C HA 0.778 5.238 4.460 -0.000 0.000 0.330 59 C C -0.635 174.193 174.990 -0.269 0.000 1.168 59 C CA -0.316 58.317 59.018 -0.641 0.000 1.374 59 C CB 0.132 27.448 27.740 -0.707 0.000 2.014 59 C HN 0.687 nan 8.230 nan 0.000 0.439 60 V N 5.651 125.478 119.914 -0.145 0.000 2.459 60 V HA 0.505 4.625 4.120 -0.000 0.000 0.295 60 V C 0.063 176.245 176.094 0.147 0.000 1.029 60 V CA -0.253 62.029 62.300 -0.030 0.000 0.874 60 V CB 1.575 33.310 31.823 -0.146 0.000 0.985 60 V HN 0.910 nan 8.190 nan 0.000 0.438 61 D N 1.518 122.049 120.400 0.218 0.000 2.811 61 D HA -0.229 4.411 4.640 -0.000 0.000 0.231 61 D C -0.306 176.200 176.300 0.345 0.000 1.157 61 D CA 0.885 55.059 54.000 0.290 0.000 0.716 61 D CB -0.894 40.103 40.800 0.329 0.000 1.077 61 D HN 0.491 nan 8.370 nan 0.000 0.428 62 F N 0.936 120.997 119.950 0.185 0.000 2.487 62 F HA 0.343 4.870 4.527 0.000 0.000 0.364 62 F C 0.038 175.973 175.800 0.225 0.000 1.126 62 F CA -1.100 57.007 58.000 0.178 0.000 1.135 62 F CB 0.078 39.181 39.000 0.171 0.000 1.127 62 F HN 0.063 nan 8.300 nan 0.000 0.559 63 W N 7.112 128.310 121.300 -0.169 0.000 2.573 63 W HA 0.468 5.128 4.660 -0.000 0.000 0.326 63 W C -1.021 175.236 176.519 -0.436 0.000 1.049 63 W CA -1.337 55.832 57.345 -0.293 0.000 1.220 63 W CB 1.603 30.919 29.460 -0.240 0.000 1.373 63 W HN 0.460 nan 8.180 nan 0.000 0.507 64 C N 5.192 123.948 119.300 -0.907 0.000 3.226 64 C HA 0.485 4.945 4.460 -0.000 0.000 0.258 64 C C 0.999 175.608 174.990 -0.635 0.000 1.688 64 C CA -0.082 58.574 59.018 -0.603 0.000 1.774 64 C CB -0.905 26.601 27.740 -0.389 0.000 3.167 64 C HN 0.800 nan 8.230 nan 0.000 0.509 65 G N 0.304 108.143 108.800 -1.602 0.000 2.537 65 G HA2 0.590 4.550 3.960 -0.000 0.000 0.297 65 G HA3 0.590 4.550 3.960 -0.000 0.000 0.297 65 G C -0.468 173.893 174.900 -0.898 0.000 1.310 65 G CA 0.177 44.685 45.100 -0.986 0.000 1.027 65 G HN 0.242 nan 8.290 nan 0.000 0.505 66 T N -2.619 111.833 114.554 -0.170 0.000 2.838 66 T HA 0.644 4.994 4.350 -0.000 0.000 0.292 66 T C 0.735 175.704 174.700 0.449 0.000 1.113 66 T CA 0.388 62.557 62.100 0.116 0.000 1.008 66 T CB 1.220 70.127 68.868 0.065 0.000 1.259 66 T HN 0.844 nan 8.240 nan 0.000 0.520 67 G N 1.053 110.170 108.800 0.529 0.000 2.666 67 G HA2 0.425 4.385 3.960 -0.000 0.000 0.207 67 G HA3 0.425 4.385 3.960 -0.000 0.000 0.207 67 G C -0.511 174.511 174.900 0.203 0.000 1.481 67 G CA -0.474 44.912 45.100 0.477 0.000 1.071 67 G HN 0.702 nan 8.290 nan 0.000 0.572 68 K N 0.297 120.760 120.400 0.105 0.000 2.489 68 K HA 0.069 4.389 4.320 -0.000 0.000 0.278 68 K C 0.442 177.057 176.600 0.024 0.000 1.000 68 K CA 0.499 56.800 56.287 0.024 0.000 1.012 68 K CB 1.219 33.692 32.500 -0.045 0.000 0.903 68 K HN 0.520 nan 8.250 nan 0.000 0.485 69 Q N 0.079 119.879 119.800 0.001 0.000 2.149 69 Q HA 0.117 4.457 4.340 -0.000 0.000 0.221 69 Q C -0.193 175.804 176.000 -0.005 0.000 0.807 69 Q CA -0.169 55.637 55.803 0.005 0.000 1.000 69 Q CB 1.166 29.909 28.738 0.009 0.000 1.157 69 Q HN 0.612 nan 8.270 nan 0.000 0.487 70 S N -1.999 113.674 115.700 -0.046 0.000 2.643 70 S HA 0.240 4.710 4.470 -0.000 0.000 0.266 70 S C -0.894 173.634 174.600 -0.120 0.000 1.130 70 S CA -0.536 57.651 58.200 -0.022 0.000 0.817 70 S CB 0.477 63.699 63.200 0.037 0.000 1.107 70 S HN 0.261 nan 8.310 nan 0.000 0.471 71 H N 0.140 119.223 119.070 0.023 0.000 2.547 71 H HA 0.459 5.015 4.556 -0.000 0.000 0.272 71 H C 1.045 176.382 175.328 0.014 0.000 0.971 71 H CA 1.041 57.100 56.048 0.019 0.000 1.245 71 H CB 0.436 30.209 29.762 0.017 0.000 1.440 71 H HN 0.672 nan 8.280 nan 0.000 0.540 92 Q N 1.874 121.649 119.800 -0.041 0.000 2.259 92 Q HA 0.410 4.750 4.340 -0.000 0.000 0.246 92 Q C -2.365 173.600 176.000 -0.059 0.000 0.920 92 Q CA -1.755 54.019 55.803 -0.048 0.000 0.895 92 Q CB 0.920 29.626 28.738 -0.054 0.000 1.220 92 Q HN -0.095 nan 8.270 nan 0.000 0.439 93 P HA 0.055 nan 4.420 nan 0.000 0.225 93 P C -1.294 175.998 177.300 -0.014 0.000 1.830 93 P CA -0.273 62.809 63.100 -0.031 0.000 1.051 93 P CB -0.342 31.358 31.700 -0.001 0.000 1.929 94 N N 3.641 122.300 118.700 -0.068 0.000 2.437 94 N HA 0.176 4.916 4.740 -0.000 0.000 0.243 94 N C -0.814 174.763 175.510 0.112 0.000 1.041 94 N CA -0.440 52.569 53.050 -0.068 0.000 0.940 94 N CB 1.116 39.280 38.487 -0.538 0.000 1.133 94 N HN 0.170 nan 8.380 nan 0.000 0.506 95 L N 1.389 122.782 121.223 0.283 0.000 2.322 95 L HA 0.413 4.753 4.340 -0.000 0.000 0.279 95 L C 0.918 178.085 176.870 0.495 0.000 1.036 95 L CA -1.044 53.991 54.840 0.326 0.000 0.807 95 L CB 1.610 43.785 42.059 0.193 0.000 1.226 95 L HN 0.456 nan 8.230 nan 0.000 0.433 96 R N 0.715 121.468 120.500 0.422 0.000 2.370 96 R HA 0.097 4.437 4.340 -0.000 0.000 0.309 96 R C 0.426 176.788 176.300 0.105 0.000 1.059 96 R CA 0.244 56.466 56.100 0.203 0.000 0.981 96 R CB 0.529 30.899 30.300 0.116 0.000 0.972 96 R HN 0.775 nan 8.270 nan 0.000 0.437 97 T N -0.359 114.220 114.554 0.040 0.000 3.134 97 T HA 0.136 4.486 4.350 -0.000 0.000 0.260 97 T C -0.032 174.641 174.700 -0.046 0.000 1.027 97 T CA -0.346 61.776 62.100 0.037 0.000 0.913 97 T CB 0.322 69.239 68.868 0.081 0.000 1.046 97 T HN 0.460 nan 8.240 nan 0.000 0.553 98 T N 4.577 119.045 114.554 -0.143 0.000 2.823 98 T HA 0.553 4.903 4.350 -0.000 0.000 0.279 98 T C -2.621 171.948 174.700 -0.218 0.000 0.998 98 T CA -1.404 60.548 62.100 -0.247 0.000 0.994 98 T CB 2.076 70.688 68.868 -0.426 0.000 0.960 98 T HN 0.077 nan 8.240 nan 0.000 0.448 99 P HA 0.353 nan 4.420 nan 0.000 0.277 99 P C -0.956 176.208 177.300 -0.227 0.000 1.276 99 P CA -0.636 62.435 63.100 -0.048 0.000 0.788 99 P CB 0.561 32.268 31.700 0.012 0.000 1.114 100 F N -0.403 119.436 119.950 -0.186 0.000 2.405 100 F HA 0.118 4.645 4.527 -0.000 0.000 0.355 100 F C 1.440 177.047 175.800 -0.323 0.000 1.121 100 F CA -0.250 57.621 58.000 -0.214 0.000 1.112 100 F CB 0.917 39.854 39.000 -0.104 0.000 1.126 100 F HN 0.020 nan 8.300 nan 0.000 0.481 101 V N 1.218 120.899 119.914 -0.389 0.000 3.431 101 V HA 0.300 4.420 4.120 -0.000 0.000 0.253 101 V C -0.098 175.918 176.094 -0.130 0.000 1.184 101 V CA 0.238 62.119 62.300 -0.699 0.000 1.104 101 V CB 0.129 31.220 31.823 -1.219 0.000 0.799 101 V HN 0.478 nan 8.190 nan 0.000 0.462 102 L N 1.609 122.838 121.223 0.010 0.000 2.381 102 L HA 0.698 5.038 4.340 -0.000 0.000 0.274 102 L C -1.161 175.877 176.870 0.281 0.000 0.988 102 L CA -0.299 54.583 54.840 0.069 0.000 0.824 102 L CB 1.773 43.726 42.059 -0.176 0.000 1.263 102 L HN 0.135 nan 8.230 nan 0.000 0.410 103 D N 6.342 126.859 120.400 0.196 0.000 2.316 103 D HA 0.275 4.915 4.640 -0.000 0.000 0.245 103 D C -1.748 174.697 176.300 0.242 0.000 1.171 103 D CA -2.041 52.096 54.000 0.229 0.000 0.856 103 D CB 1.703 42.605 40.800 0.170 0.000 1.090 103 D HN 0.326 nan 8.370 nan 0.000 0.476 104 P HA -0.108 nan 4.420 nan 0.000 0.220 104 P C 0.977 178.231 177.300 -0.077 0.000 1.148 104 P CA 0.797 63.995 63.100 0.162 0.000 0.803 104 P CB 0.003 31.643 31.700 -0.101 0.000 0.782 105 F N -0.340 119.664 119.950 0.090 0.000 2.773 105 F HA 0.279 4.806 4.527 -0.000 0.000 0.304 105 F C 2.132 177.953 175.800 0.036 0.000 1.129 105 F CA 0.259 58.289 58.000 0.051 0.000 1.378 105 F CB -0.470 38.540 39.000 0.016 0.000 1.095 105 F HN -0.049 nan 8.300 nan 0.000 0.565 106 A N -0.296 122.618 122.820 0.156 0.000 2.390 106 A HA 0.326 4.646 4.320 -0.000 0.000 0.232 106 A C 0.751 178.345 177.584 0.017 0.000 1.233 106 A CA -0.250 51.831 52.037 0.074 0.000 0.907 106 A CB -0.423 18.607 19.000 0.049 0.000 0.967 106 A HN 0.203 nan 8.150 nan 0.000 0.512 107 I N 1.228 121.817 120.570 0.032 0.000 2.505 107 I HA 0.063 4.233 4.170 -0.000 0.000 0.287 107 I C 1.296 177.440 176.117 0.045 0.000 1.104 107 I CA -0.358 60.961 61.300 0.031 0.000 1.387 107 I CB 0.590 38.669 38.000 0.131 0.000 1.404 107 I HN 0.265 nan 8.210 nan 0.000 0.528 108 R N 4.207 124.721 120.500 0.024 0.000 2.009 108 R HA 0.189 4.529 4.340 -0.000 0.000 0.206 108 R C 0.214 176.545 176.300 0.052 0.000 1.356 108 R CA 0.367 56.484 56.100 0.028 0.000 1.088 108 R CB -0.178 30.123 30.300 0.002 0.000 0.959 108 R HN 0.571 nan 8.270 nan 0.000 0.469 109 Q N 1.148 120.983 119.800 0.059 0.000 2.296 109 Q HA 0.380 4.720 4.340 -0.000 0.000 0.263 109 Q C -0.568 175.535 176.000 0.172 0.000 1.026 109 Q CA 0.312 56.166 55.803 0.085 0.000 0.912 109 Q CB 1.041 29.822 28.738 0.071 0.000 1.198 109 Q HN 0.242 nan 8.270 nan 0.000 0.407 110 I N 1.346 121.961 120.570 0.076 0.000 2.841 110 I HA 0.152 4.322 4.170 -0.000 0.000 0.298 110 I C -0.891 175.165 176.117 -0.101 0.000 1.304 110 I CA -0.259 61.031 61.300 -0.016 0.000 1.019 110 I CB 2.279 40.240 38.000 -0.065 0.000 1.282 110 I HN 0.586 nan 8.210 nan 0.000 0.432 111 D N 5.071 125.365 120.400 -0.175 0.000 2.498 111 D HA 0.399 5.039 4.640 -0.000 0.000 0.223 111 D C -0.280 175.882 176.300 -0.229 0.000 1.125 111 D CA 0.334 54.236 54.000 -0.163 0.000 0.835 111 D CB 1.632 42.362 40.800 -0.117 0.000 1.086 111 D HN 0.486 nan 8.370 nan 0.000 0.510 112 A N 0.412 123.036 122.820 -0.326 0.000 2.594 112 A HA 0.537 4.857 4.320 -0.000 0.000 0.296 112 A C -1.499 175.792 177.584 -0.488 0.000 1.061 112 A CA -0.491 51.318 52.037 -0.380 0.000 0.689 112 A CB 1.610 20.434 19.000 -0.293 0.000 1.280 112 A HN -0.119 nan 8.150 nan 0.000 0.406 113 V N 2.308 121.868 119.914 -0.590 0.000 2.444 113 V HA 0.611 4.731 4.120 -0.000 0.000 0.294 113 V C -0.787 175.124 176.094 -0.304 0.000 1.022 113 V CA -0.258 61.714 62.300 -0.547 0.000 0.850 113 V CB 1.081 32.336 31.823 -0.947 0.000 0.992 113 V HN 0.745 nan 8.190 nan 0.000 0.426 114 L N 3.869 125.038 121.223 -0.090 0.000 2.341 114 L HA 0.999 5.339 4.340 -0.000 0.000 0.267 114 L C 0.049 177.111 176.870 0.320 0.000 1.009 114 L CA -0.305 54.577 54.840 0.071 0.000 0.819 114 L CB 2.148 44.073 42.059 -0.224 0.000 1.323 114 L HN 0.758 nan 8.230 nan 0.000 0.425 115 A N -0.564 122.532 122.820 0.459 0.000 2.515 115 A HA 0.644 4.964 4.320 -0.000 0.000 0.298 115 A C 0.265 178.072 177.584 0.371 0.000 1.059 115 A CA 0.183 52.441 52.037 0.368 0.000 0.698 115 A CB 1.438 20.561 19.000 0.205 0.000 1.289 115 A HN 0.808 nan 8.150 nan 0.000 0.404 116 T N -1.297 113.416 114.554 0.265 0.000 3.010 116 T HA 0.312 4.662 4.350 -0.000 0.000 0.252 116 T C 0.562 175.333 174.700 0.118 0.000 1.047 116 T CA 1.396 63.577 62.100 0.134 0.000 1.140 116 T CB -0.595 68.362 68.868 0.148 0.000 0.885 116 T HN 1.171 nan 8.240 nan 0.000 0.464 117 H N -1.052 117.953 119.070 -0.110 0.000 2.981 117 H HA 0.529 5.085 4.556 -0.000 0.000 0.327 117 H C -0.193 175.103 175.328 -0.054 0.000 1.342 117 H CA -0.609 55.375 56.048 -0.106 0.000 1.123 117 H CB 0.468 30.156 29.762 -0.124 0.000 1.851 117 H HN -0.026 nan 8.280 nan 0.000 0.531 118 D N -1.006 119.368 120.400 -0.044 0.000 2.218 118 D HA -0.120 4.520 4.640 -0.000 0.000 0.204 118 D C -0.040 176.165 176.300 -0.158 0.000 0.976 118 D CA 0.796 54.703 54.000 -0.155 0.000 0.853 118 D CB -0.807 39.895 40.800 -0.163 0.000 0.939 118 D HN 0.544 nan 8.370 nan 0.000 0.481 119 H N 0.307 119.242 119.070 -0.224 0.000 3.173 119 H HA -0.012 4.544 4.556 0.000 0.000 0.311 119 H C 1.232 176.478 175.328 -0.138 0.000 0.972 119 H CA 0.647 56.603 56.048 -0.153 0.000 1.384 119 H CB 0.296 29.994 29.762 -0.106 0.000 1.349 119 H HN -0.009 nan 8.280 nan 0.000 0.582 120 N N 1.835 120.540 118.700 0.009 0.000 2.132 120 N HA -0.186 4.554 4.740 -0.000 0.000 0.191 120 N C 0.489 175.838 175.510 -0.267 0.000 1.015 120 N CA 1.638 54.690 53.050 0.003 0.000 0.864 120 N CB 0.019 38.555 38.487 0.081 0.000 1.006 120 N HN 0.600 nan 8.380 nan 0.000 0.430 121 D N -1.393 118.671 120.400 -0.560 0.000 2.371 121 D HA -0.059 4.581 4.640 -0.000 0.000 0.234 121 D C 0.629 176.227 176.300 -1.170 0.000 1.049 121 D CA 0.696 53.803 54.000 -1.488 0.000 0.907 121 D CB -0.113 40.044 40.800 -1.071 0.000 0.891 121 D HN 0.606 nan 8.370 nan 0.000 0.531 122 H N -1.143 117.696 119.070 -0.387 0.000 3.622 122 H HA 0.311 4.867 4.556 -0.000 0.000 0.259 122 H C 0.296 175.637 175.328 0.023 0.000 1.145 122 H CA -0.193 55.762 56.048 -0.155 0.000 1.178 122 H CB 2.044 31.646 29.762 -0.267 0.000 1.542 122 H HN 0.085 nan 8.280 nan 0.000 0.586 123 I N 1.634 122.296 120.570 0.154 0.000 2.582 123 I HA 0.248 4.418 4.170 -0.000 0.000 0.292 123 I C -1.430 174.924 176.117 0.396 0.000 1.066 123 I CA -0.622 60.823 61.300 0.243 0.000 1.053 123 I CB 2.586 40.593 38.000 0.011 0.000 1.241 123 I HN -0.083 nan 8.210 nan 0.000 0.421 124 D N 5.254 125.904 120.400 0.416 0.000 2.646 124 D HA 0.278 4.918 4.640 -0.000 0.000 0.245 124 D C 0.563 176.882 176.300 0.031 0.000 1.099 124 D CA -0.422 53.705 54.000 0.212 0.000 0.849 124 D CB 2.735 43.577 40.800 0.070 0.000 1.448 124 D HN 0.342 nan 8.370 nan 0.000 0.489 125 V N 3.388 123.018 119.914 -0.474 0.000 2.323 125 V HA -0.144 3.976 4.120 -0.000 0.000 0.244 125 V C 2.103 178.025 176.094 -0.287 0.000 1.041 125 V CA 0.953 62.764 62.300 -0.815 0.000 1.025 125 V CB -0.514 30.640 31.823 -1.114 0.000 0.656 125 V HN 0.587 nan 8.190 nan 0.000 0.451 126 N N 0.794 119.368 118.700 -0.209 0.000 2.223 126 N HA -0.110 4.630 4.740 -0.000 0.000 0.185 126 N C 1.864 177.228 175.510 -0.244 0.000 1.016 126 N CA 1.462 54.446 53.050 -0.111 0.000 0.863 126 N CB -0.252 38.222 38.487 -0.022 0.000 0.983 126 N HN 0.410 nan 8.380 nan 0.000 0.429 127 V N 1.903 121.715 119.914 -0.170 0.000 2.307 127 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 127 V C 2.618 178.749 176.094 0.062 0.000 1.045 127 V CA 1.674 63.914 62.300 -0.101 0.000 1.024 127 V CB -0.945 30.871 31.823 -0.011 0.000 0.651 127 V HN 0.258 nan 8.190 nan 0.000 0.449 128 A N 0.207 123.164 122.820 0.229 0.000 1.892 128 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 128 A C 2.437 180.115 177.584 0.156 0.000 1.188 128 A CA 2.440 54.688 52.037 0.351 0.000 0.631 128 A CB -0.902 18.390 19.000 0.486 0.000 0.822 128 A HN 0.585 nan 8.150 nan 0.000 0.447 129 A N -0.182 122.665 122.820 0.046 0.000 1.865 129 A HA 0.115 4.435 4.320 -0.000 0.000 0.217 129 A C 2.554 180.132 177.584 -0.010 0.000 1.191 129 A CA 2.396 54.449 52.037 0.026 0.000 0.623 129 A CB -1.193 17.834 19.000 0.045 0.000 0.826 129 A HN 1.200 nan 8.150 nan 0.000 0.444 130 A N -0.723 121.958 122.820 -0.231 0.000 1.940 130 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 130 A C 2.227 179.771 177.584 -0.067 0.000 1.176 130 A CA 1.923 53.759 52.037 -0.335 0.000 0.631 130 A CB -0.861 17.601 19.000 -0.897 0.000 0.814 130 A HN 0.418 nan 8.150 nan 0.000 0.446 131 V N -0.391 119.530 119.914 0.013 0.000 2.379 131 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 131 V C 2.534 178.691 176.094 0.106 0.000 1.044 131 V CA 1.748 64.093 62.300 0.076 0.000 1.036 131 V CB -0.596 31.291 31.823 0.107 0.000 0.664 131 V HN 0.495 nan 8.190 nan 0.000 0.453 132 M N -0.562 119.119 119.600 0.135 0.000 2.446 132 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 132 M C 2.000 178.342 176.300 0.070 0.000 1.066 132 M CA 1.554 56.913 55.300 0.100 0.000 1.087 132 M CB -0.882 31.753 32.600 0.059 0.000 1.406 132 M HN 0.483 nan 8.290 nan 0.000 0.459 133 Q N -0.990 118.852 119.800 0.072 0.000 2.390 133 Q HA 0.023 4.363 4.340 -0.000 0.000 0.216 133 Q C 1.329 177.370 176.000 0.067 0.000 0.916 133 Q CA 0.647 56.495 55.803 0.074 0.000 0.911 133 Q CB 0.327 29.129 28.738 0.107 0.000 1.035 133 Q HN 0.457 nan 8.270 nan 0.000 0.541 134 N N -0.851 117.888 118.700 0.065 0.000 2.368 134 N HA 0.074 4.814 4.740 -0.000 0.000 0.178 134 N C 0.027 175.563 175.510 0.042 0.000 1.076 134 N CA 0.264 53.348 53.050 0.058 0.000 0.889 134 N CB 0.528 39.055 38.487 0.067 0.000 1.040 134 N HN 0.092 nan 8.380 nan 0.000 0.463 135 C N 0.538 119.862 119.300 0.039 0.000 2.423 135 C HA 0.819 5.279 4.460 -0.000 0.000 0.378 135 C C 0.950 175.951 174.990 0.020 0.000 1.244 135 C CA -1.590 57.444 59.018 0.025 0.000 1.978 135 C CB 0.851 28.600 27.740 0.014 0.000 2.252 135 C HN 0.391 nan 8.230 nan 0.000 0.526 136 A N 1.522 124.346 122.820 0.006 0.000 2.547 136 A HA 0.119 4.439 4.320 -0.000 0.000 0.233 136 A C 1.228 178.817 177.584 0.008 0.000 1.067 136 A CA 0.545 52.583 52.037 0.003 0.000 0.763 136 A CB 0.180 19.174 19.000 -0.010 0.000 1.007 136 A HN 0.977 nan 8.150 nan 0.000 0.506 137 D N 0.688 121.094 120.400 0.011 0.000 2.349 137 D HA -0.102 4.538 4.640 -0.000 0.000 0.224 137 D C 0.030 176.337 176.300 0.013 0.000 1.029 137 D CA 0.889 54.900 54.000 0.017 0.000 0.879 137 D CB 0.059 40.867 40.800 0.014 0.000 0.906 137 D HN 0.657 nan 8.370 nan 0.000 0.528 138 D N 0.405 120.804 120.400 -0.002 0.000 2.538 138 D HA 0.034 4.674 4.640 -0.000 0.000 0.231 138 D C 0.061 176.340 176.300 -0.035 0.000 1.229 138 D CA -0.474 53.519 54.000 -0.012 0.000 0.828 138 D CB 0.190 40.981 40.800 -0.015 0.000 1.035 138 D HN -0.080 nan 8.370 nan 0.000 0.495 139 V N 3.354 123.240 119.914 -0.047 0.000 2.427 139 V HA 0.221 4.341 4.120 -0.000 0.000 0.268 139 V C -1.883 174.117 176.094 -0.157 0.000 1.046 139 V CA -1.033 61.190 62.300 -0.128 0.000 0.970 139 V CB 0.900 32.618 31.823 -0.175 0.000 1.001 139 V HN 0.136 nan 8.190 nan 0.000 0.476 140 P HA 0.262 nan 4.420 nan 0.000 0.275 140 P C -0.986 176.108 177.300 -0.343 0.000 1.228 140 P CA -0.310 62.700 63.100 -0.149 0.000 0.786 140 P CB 0.637 32.263 31.700 -0.123 0.000 0.927 141 F N 2.313 122.060 119.950 -0.339 0.000 2.293 141 F HA 0.389 4.916 4.527 0.000 0.000 0.370 141 F C 0.586 176.192 175.800 -0.323 0.000 1.090 141 F CA -0.450 57.181 58.000 -0.615 0.000 1.133 141 F CB 0.368 38.680 39.000 -1.147 0.000 1.360 141 F HN 0.046 nan 8.300 nan 0.000 0.489 142 I N 3.167 123.704 120.570 -0.056 0.000 2.312 142 I HA 0.729 4.899 4.170 -0.000 0.000 0.290 142 I C 0.507 176.833 176.117 0.348 0.000 1.008 142 I CA -0.180 61.184 61.300 0.107 0.000 1.226 142 I CB 0.969 38.945 38.000 -0.041 0.000 1.371 142 I HN 0.636 nan 8.210 nan 0.000 0.468 143 G N 6.469 115.522 108.800 0.421 0.000 2.608 143 G HA2 0.556 4.516 3.960 -0.000 0.000 0.291 143 G HA3 0.556 4.516 3.960 -0.000 0.000 0.291 143 G C -3.240 171.781 174.900 0.202 0.000 1.425 143 G CA -0.995 44.340 45.100 0.391 0.000 0.787 143 G HN 0.249 nan 8.290 nan 0.000 0.484 144 P HA 0.099 nan 4.420 nan 0.000 0.272 144 P C 0.677 177.973 177.300 -0.008 0.000 1.254 144 P CA -0.201 62.900 63.100 0.003 0.000 0.795 144 P CB 1.307 32.975 31.700 -0.054 0.000 1.022 145 K N -0.051 120.331 120.400 -0.029 0.000 2.044 145 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 145 K C 1.978 178.537 176.600 -0.068 0.000 1.049 145 K CA 2.341 58.606 56.287 -0.036 0.000 0.927 145 K CB -0.811 31.664 32.500 -0.042 0.000 0.713 145 K HN 0.353 nan 8.250 nan 0.000 0.443 146 T N -0.382 114.117 114.554 -0.093 0.000 2.915 146 T HA -0.095 4.255 4.350 -0.000 0.000 0.269 146 T C 1.844 176.411 174.700 -0.222 0.000 1.071 146 T CA 1.312 63.330 62.100 -0.137 0.000 1.132 146 T CB -0.291 68.506 68.868 -0.119 0.000 0.878 146 T HN 0.444 nan 8.240 nan 0.000 0.479 147 C N 1.048 120.208 119.300 -0.234 0.000 2.457 147 C HA 0.055 4.515 4.460 -0.000 0.000 0.278 147 C C 2.758 177.465 174.990 -0.472 0.000 1.309 147 C CA 0.788 59.533 59.018 -0.455 0.000 1.735 147 C CB -0.912 26.574 27.740 -0.422 0.000 1.992 147 C HN 0.662 nan 8.230 nan 0.000 0.493 148 V N -0.585 119.272 119.914 -0.095 0.000 2.667 148 V HA -0.086 4.034 4.120 -0.000 0.000 0.252 148 V C 1.814 177.880 176.094 -0.046 0.000 1.065 148 V CA 2.251 64.621 62.300 0.118 0.000 1.083 148 V CB -0.860 31.066 31.823 0.172 0.000 0.692 148 V HN 0.316 nan 8.190 nan 0.000 0.468 149 D N 0.957 121.271 120.400 -0.145 0.000 2.149 149 D HA -0.107 4.532 4.640 -0.000 0.000 0.198 149 D C 2.116 178.231 176.300 -0.308 0.000 0.990 149 D CA 1.751 55.645 54.000 -0.178 0.000 0.839 149 D CB -0.213 40.489 40.800 -0.164 0.000 0.948 149 D HN 0.469 nan 8.370 nan 0.000 0.460 150 L N -0.616 120.295 121.223 -0.520 0.000 2.072 150 L HA -0.102 4.238 4.340 -0.000 0.000 0.205 150 L C 2.526 178.724 176.870 -1.120 0.000 1.079 150 L CA 0.595 54.855 54.840 -0.967 0.000 0.752 150 L CB -0.194 41.121 42.059 -1.239 0.000 0.906 150 L HN 0.136 nan 8.230 nan 0.000 0.436 151 W N 0.555 121.451 121.300 -0.673 0.000 2.355 151 W HA -0.146 4.514 4.660 -0.000 0.000 0.309 151 W C 2.419 178.791 176.519 -0.246 0.000 1.206 151 W CA 0.982 58.096 57.345 -0.385 0.000 1.284 151 W CB -0.710 28.582 29.460 -0.281 0.000 1.145 151 W HN 0.120 nan 8.180 nan 0.000 0.502 152 I N 0.116 120.689 120.570 0.005 0.000 2.179 152 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 152 I C 2.714 178.819 176.117 -0.020 0.000 1.088 152 I CA 1.792 63.083 61.300 -0.015 0.000 1.357 152 I CB -1.268 36.717 38.000 -0.025 0.000 1.051 152 I HN -0.069 nan 8.210 nan 0.000 0.409 153 G N 0.147 108.887 108.800 -0.099 0.000 2.450 153 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 153 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 153 G C 1.216 176.180 174.900 0.108 0.000 1.130 153 G CA 0.393 45.457 45.100 -0.060 0.000 0.760 153 G HN 0.337 nan 8.290 nan 0.000 0.557 154 W N -0.243 121.070 121.300 0.021 0.000 2.658 154 W HA 0.342 5.002 4.660 -0.000 0.000 0.263 154 W C 1.840 178.364 176.519 0.009 0.000 1.274 154 W CA 0.611 57.971 57.345 0.025 0.000 1.343 154 W CB -0.434 29.061 29.460 0.058 0.000 1.106 154 W HN 0.415 nan 8.180 nan 0.000 0.615 155 G N -1.048 107.868 108.800 0.192 0.000 2.200 155 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.145 155 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.145 155 G C -0.466 174.443 174.900 0.016 0.000 1.021 155 G CA -0.424 44.728 45.100 0.087 0.000 0.720 155 G HN -0.070 nan 8.290 nan 0.000 0.494 156 V N 2.069 121.967 119.914 -0.028 0.000 2.508 156 V HA 0.366 4.486 4.120 -0.000 0.000 0.281 156 V C -1.469 174.563 176.094 -0.103 0.000 1.041 156 V CA -1.291 60.902 62.300 -0.179 0.000 1.016 156 V CB 1.081 32.615 31.823 -0.482 0.000 0.984 156 V HN 0.124 nan 8.190 nan 0.000 0.478 157 P HA 0.023 nan 4.420 nan 0.000 0.262 157 P C 0.707 177.986 177.300 -0.035 0.000 1.182 157 P CA 0.055 63.130 63.100 -0.041 0.000 0.761 157 P CB 0.482 32.165 31.700 -0.027 0.000 0.795 158 K N 2.748 123.138 120.400 -0.016 0.000 2.360 158 K HA -0.192 4.128 4.320 -0.000 0.000 0.201 158 K C 1.034 177.633 176.600 -0.000 0.000 1.046 158 K CA 1.370 57.654 56.287 -0.005 0.000 0.940 158 K CB 0.063 32.562 32.500 -0.003 0.000 0.748 158 K HN 0.466 nan 8.250 nan 0.000 0.465 159 E N -0.358 119.839 120.200 -0.004 0.000 2.482 159 E HA -0.074 4.276 4.350 -0.000 0.000 0.196 159 E C 0.685 177.288 176.600 0.004 0.000 1.047 159 E CA 0.446 56.846 56.400 -0.000 0.000 0.869 159 E CB 0.287 29.986 29.700 -0.002 0.000 0.836 159 E HN 0.177 nan 8.360 nan 0.000 0.520 160 R N -0.246 120.258 120.500 0.006 0.000 2.662 160 R HA 0.248 4.588 4.340 -0.000 0.000 0.396 160 R C -0.893 175.435 176.300 0.048 0.000 1.096 160 R CA -0.227 55.891 56.100 0.029 0.000 1.081 160 R CB 0.662 30.993 30.300 0.052 0.000 1.382 160 R HN -0.018 nan 8.270 nan 0.000 0.580 161 C N 1.314 120.635 119.300 0.035 0.000 2.364 161 C HA 0.510 4.970 4.460 -0.000 0.000 0.324 161 C C 0.099 175.129 174.990 0.067 0.000 1.234 161 C CA -0.938 58.122 59.018 0.070 0.000 1.417 161 C CB 0.738 28.535 27.740 0.096 0.000 2.101 161 C HN 0.387 nan 8.230 nan 0.000 0.466 162 I N 3.619 124.234 120.570 0.074 0.000 2.307 162 I HA 0.196 4.366 4.170 -0.000 0.000 0.287 162 I C 0.333 176.504 176.117 0.089 0.000 1.054 162 I CA -0.151 61.181 61.300 0.055 0.000 1.218 162 I CB 0.870 38.880 38.000 0.018 0.000 1.398 162 I HN 0.425 nan 8.210 nan 0.000 0.475 163 V N 8.996 128.953 119.914 0.071 0.000 2.421 163 V HA 0.215 4.335 4.120 -0.000 0.000 0.271 163 V C 0.191 176.308 176.094 0.039 0.000 1.031 163 V CA -0.099 62.240 62.300 0.064 0.000 1.032 163 V CB 0.875 32.721 31.823 0.037 0.000 1.009 163 V HN 0.477 nan 8.190 nan 0.000 0.477 164 V N 4.596 124.540 119.914 0.049 0.000 2.547 164 V HA 0.686 4.806 4.120 -0.000 0.000 0.299 164 V C -0.115 175.966 176.094 -0.021 0.000 1.040 164 V CA -1.031 61.282 62.300 0.022 0.000 0.913 164 V CB 1.401 33.262 31.823 0.062 0.000 0.992 164 V HN 0.859 nan 8.190 nan 0.000 0.449 165 K N 2.916 123.291 120.400 -0.041 0.000 2.258 165 K HA 0.592 4.912 4.320 -0.000 0.000 0.236 165 K C -2.814 173.733 176.600 -0.089 0.000 1.008 165 K CA -2.250 53.995 56.287 -0.070 0.000 0.869 165 K CB 2.115 34.583 32.500 -0.055 0.000 1.171 165 K HN 0.457 nan 8.250 nan 0.000 0.447 166 P HA -0.006 nan 4.420 nan 0.000 0.262 166 P C 0.247 177.516 177.300 -0.051 0.000 1.199 166 P CA 0.869 63.905 63.100 -0.107 0.000 0.763 166 P CB 0.451 32.079 31.700 -0.120 0.000 0.790 167 G N 2.797 111.581 108.800 -0.027 0.000 2.436 167 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.204 167 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.204 167 G C -0.109 174.792 174.900 0.001 0.000 1.026 167 G CA -0.503 44.604 45.100 0.012 0.000 0.658 167 G HN 0.463 nan 8.290 nan 0.000 0.499 168 D N 0.570 120.953 120.400 -0.029 0.000 2.443 168 D HA 0.438 5.078 4.640 -0.000 0.000 0.239 168 D C 0.067 176.318 176.300 -0.082 0.000 1.136 168 D CA 0.634 54.608 54.000 -0.044 0.000 0.879 168 D CB 2.076 42.854 40.800 -0.037 0.000 1.195 168 D HN 0.645 nan 8.370 nan 0.000 0.443 169 V N 3.114 122.954 119.914 -0.124 0.000 2.524 169 V HA 0.347 4.467 4.120 -0.000 0.000 0.297 169 V C -1.074 174.905 176.094 -0.191 0.000 1.035 169 V CA -0.523 61.625 62.300 -0.254 0.000 0.867 169 V CB 1.760 33.318 31.823 -0.442 0.000 1.004 169 V HN 0.240 nan 8.190 nan 0.000 0.426 170 V N 6.393 126.198 119.914 -0.182 0.000 2.398 170 V HA 0.547 4.667 4.120 -0.000 0.000 0.286 170 V C -0.082 175.935 176.094 -0.128 0.000 1.026 170 V CA -0.831 61.392 62.300 -0.127 0.000 0.868 170 V CB 1.819 33.582 31.823 -0.100 0.000 0.982 170 V HN 0.879 nan 8.190 nan 0.000 0.443 171 K N 3.796 124.138 120.400 -0.096 0.000 2.253 171 K HA 0.543 4.863 4.320 -0.000 0.000 0.277 171 K C -1.040 175.523 176.600 -0.062 0.000 1.053 171 K CA -0.168 56.075 56.287 -0.073 0.000 0.892 171 K CB 1.210 33.678 32.500 -0.054 0.000 1.102 171 K HN 0.462 nan 8.250 nan 0.000 0.469 172 V N 6.937 126.817 119.914 -0.058 0.000 2.304 172 V HA 0.253 4.372 4.120 -0.000 0.000 0.278 172 V C 0.294 176.363 176.094 -0.042 0.000 1.018 172 V CA -0.688 61.575 62.300 -0.061 0.000 0.814 172 V CB 0.477 32.248 31.823 -0.086 0.000 1.021 172 V HN 0.980 nan 8.190 nan 0.000 0.440 173 K N 2.656 123.037 120.400 -0.032 0.000 1.721 173 K HA -0.292 4.028 4.320 -0.000 0.000 0.121 173 K C 1.103 177.701 176.600 -0.004 0.000 1.152 173 K CA 2.071 58.349 56.287 -0.016 0.000 0.360 173 K CB -0.729 31.764 32.500 -0.013 0.000 0.626 173 K HN 0.880 nan 8.250 nan 0.000 0.878 174 D N 1.530 121.934 120.400 0.007 0.000 2.348 174 D HA 0.038 4.678 4.640 -0.000 0.000 0.211 174 D C 0.800 177.115 176.300 0.025 0.000 0.998 174 D CA 0.650 54.663 54.000 0.022 0.000 0.873 174 D CB -0.187 40.634 40.800 0.035 0.000 0.925 174 D HN 0.356 nan 8.370 nan 0.000 0.524 175 I N 1.022 121.598 120.570 0.010 0.000 2.441 175 I HA 0.127 4.297 4.170 -0.000 0.000 0.287 175 I C 0.341 176.465 176.117 0.013 0.000 1.049 175 I CA -0.301 61.008 61.300 0.016 0.000 1.381 175 I CB 0.998 38.996 38.000 -0.003 0.000 1.409 175 I HN -0.108 nan 8.210 nan 0.000 0.523 176 E N 7.392 127.613 120.200 0.035 0.000 2.149 176 E HA 0.397 4.747 4.350 -0.000 0.000 0.255 176 E C -0.984 175.603 176.600 -0.022 0.000 0.888 176 E CA -0.602 55.797 56.400 -0.002 0.000 0.742 176 E CB 0.890 30.628 29.700 0.063 0.000 1.164 176 E HN 0.484 nan 8.360 nan 0.000 0.422 177 I N 5.008 125.500 120.570 -0.129 0.000 2.322 177 I HA 0.137 4.307 4.170 -0.000 0.000 0.292 177 I C 0.125 176.062 176.117 -0.300 0.000 1.060 177 I CA -0.370 60.796 61.300 -0.224 0.000 1.309 177 I CB 0.410 38.269 38.000 -0.234 0.000 1.415 177 I HN 0.406 nan 8.210 nan 0.000 0.492 178 H N 6.077 124.991 119.070 -0.260 0.000 2.640 178 H HA 0.421 4.977 4.556 0.000 0.000 0.297 178 H C -0.076 175.111 175.328 -0.236 0.000 1.073 178 H CA -0.609 55.309 56.048 -0.217 0.000 1.305 178 H CB 1.491 31.093 29.762 -0.266 0.000 1.404 178 H HN 0.678 nan 8.280 nan 0.000 0.459 179 A N 5.937 128.712 122.820 -0.075 0.000 2.347 179 A HA 0.443 4.763 4.320 -0.000 0.000 0.287 179 A C -0.042 177.412 177.584 -0.217 0.000 1.199 179 A CA -0.336 51.616 52.037 -0.141 0.000 0.851 179 A CB -0.002 18.960 19.000 -0.064 0.000 1.118 179 A HN 0.628 nan 8.150 nan 0.000 0.525 180 L N 1.385 122.388 121.223 -0.368 0.000 2.256 180 L HA 0.426 4.766 4.340 -0.000 0.000 0.261 180 L C -0.102 176.564 176.870 -0.340 0.000 1.022 180 L CA -1.203 53.429 54.840 -0.347 0.000 0.828 180 L CB 1.089 42.744 42.059 -0.674 0.000 1.374 180 L HN 0.555 nan 8.230 nan 0.000 0.436 181 D N 0.930 121.226 120.400 -0.174 0.000 2.443 181 D HA 0.318 4.958 4.640 -0.000 0.000 0.239 181 D C -0.307 175.481 176.300 -0.854 0.000 1.136 181 D CA 0.317 54.099 54.000 -0.362 0.000 0.879 181 D CB 1.557 42.228 40.800 -0.216 0.000 1.195 181 D HN 0.545 nan 8.370 nan 0.000 0.443 182 A N 1.605 123.855 122.820 -0.951 0.000 2.322 182 A HA 0.664 4.984 4.320 -0.000 0.000 0.327 182 A C -0.566 176.293 177.584 -1.208 0.000 1.134 182 A CA -0.690 50.647 52.037 -1.166 0.000 0.831 182 A CB 0.769 19.375 19.000 -0.657 0.000 1.288 182 A HN 0.562 nan 8.150 nan 0.000 0.472 183 F N -0.311 119.485 119.950 -0.258 0.000 2.837 183 F HA 0.176 4.703 4.527 0.000 0.000 0.328 183 F C -0.042 175.563 175.800 -0.324 0.000 1.173 183 F CA -0.837 57.023 58.000 -0.234 0.000 1.160 183 F CB 0.141 39.008 39.000 -0.222 0.000 1.115 183 F HN 0.568 nan 8.300 nan 0.000 0.512 206 D N 2.039 122.377 120.400 -0.105 0.000 2.309 206 D HA -0.114 4.526 4.640 -0.000 0.000 0.212 206 D C 0.762 177.003 176.300 -0.098 0.000 0.968 206 D CA 1.276 55.206 54.000 -0.116 0.000 0.882 206 D CB 0.098 40.838 40.800 -0.100 0.000 0.918 206 D HN 0.588 nan 8.370 nan 0.000 0.503 207 D N 0.562 120.914 120.400 -0.079 0.000 2.194 207 D HA -0.036 4.604 4.640 -0.000 0.000 0.204 207 D C 2.140 178.397 176.300 -0.073 0.000 0.964 207 D CA 0.485 54.445 54.000 -0.068 0.000 0.846 207 D CB 0.052 40.818 40.800 -0.058 0.000 0.962 207 D HN 0.253 nan 8.370 nan 0.000 0.490 208 R N 0.356 120.811 120.500 -0.074 0.000 2.066 208 R HA 0.294 4.634 4.340 -0.000 0.000 0.224 208 R C 0.717 176.983 176.300 -0.057 0.000 1.122 208 R CA 0.734 56.800 56.100 -0.056 0.000 0.974 208 R CB 0.301 30.581 30.300 -0.034 0.000 0.871 208 R HN 0.013 nan 8.270 nan 0.000 0.435 209 A N 0.530 123.276 122.820 -0.123 0.000 2.549 209 A HA 0.569 4.889 4.320 -0.000 0.000 0.297 209 A C -0.858 176.553 177.584 -0.290 0.000 1.061 209 A CA -0.699 51.225 52.037 -0.187 0.000 0.690 209 A CB 1.792 20.628 19.000 -0.272 0.000 1.287 209 A HN 0.019 nan 8.150 nan 0.000 0.402 210 V N -0.766 118.927 119.914 -0.369 0.000 3.130 210 V HA 0.781 4.901 4.120 -0.000 0.000 0.310 210 V C -0.958 174.732 176.094 -0.673 0.000 1.158 210 V CA -1.214 60.778 62.300 -0.514 0.000 1.029 210 V CB 2.096 33.609 31.823 -0.516 0.000 1.057 210 V HN 0.758 nan 8.190 nan 0.000 0.436 211 N N 0.458 118.744 118.700 -0.689 0.000 2.430 211 N HA 0.672 5.412 4.740 -0.000 0.000 0.298 211 N C -1.600 173.398 175.510 -0.854 0.000 1.130 211 N CA -0.275 52.367 53.050 -0.679 0.000 0.894 211 N CB 1.395 39.585 38.487 -0.495 0.000 1.209 211 N HN 0.787 nan 8.380 nan 0.000 0.503 212 Y N 0.317 120.294 120.300 -0.539 0.000 2.393 212 Y HA 0.481 5.031 4.550 -0.000 0.000 0.341 212 Y C -0.315 175.053 175.900 -0.887 0.000 0.988 212 Y CA -0.946 56.712 58.100 -0.737 0.000 1.078 212 Y CB 1.470 39.391 38.460 -0.898 0.000 1.203 212 Y HN 0.278 nan 8.280 nan 0.000 0.453 213 L N 4.691 125.543 121.223 -0.618 0.000 2.318 213 L HA 0.574 4.914 4.340 -0.000 0.000 0.277 213 L C -1.727 174.901 176.870 -0.403 0.000 1.008 213 L CA -0.568 53.992 54.840 -0.467 0.000 0.846 213 L CB -0.167 41.655 42.059 -0.395 0.000 1.220 213 L HN 0.376 nan 8.230 nan 0.000 0.423 214 F N 4.423 124.298 119.950 -0.126 0.000 2.404 214 F HA 0.364 4.891 4.527 -0.000 0.000 0.359 214 F C 0.691 176.398 175.800 -0.154 0.000 1.134 214 F CA -0.316 57.594 58.000 -0.150 0.000 1.160 214 F CB 0.390 39.253 39.000 -0.229 0.000 1.186 214 F HN 0.293 nan 8.300 nan 0.000 0.526 215 K N 2.968 123.417 120.400 0.082 0.000 2.267 215 K HA 0.316 4.636 4.320 -0.000 0.000 0.282 215 K C 0.243 176.877 176.600 0.057 0.000 1.078 215 K CA -0.421 55.905 56.287 0.064 0.000 0.903 215 K CB 0.939 33.516 32.500 0.127 0.000 1.111 215 K HN 0.655 nan 8.250 nan 0.000 0.475 216 T N -0.325 114.247 114.554 0.031 0.000 2.950 216 T HA 0.336 4.686 4.350 -0.000 0.000 0.288 216 T C -1.934 172.835 174.700 0.115 0.000 1.035 216 T CA -2.155 59.982 62.100 0.061 0.000 1.028 216 T CB 1.609 70.503 68.868 0.042 0.000 1.109 216 T HN 0.108 nan 8.240 nan 0.000 0.514 217 P HA 0.033 nan 4.420 nan 0.000 0.216 217 P C 1.693 179.096 177.300 0.171 0.000 1.150 217 P CA 1.259 64.432 63.100 0.122 0.000 0.843 217 P CB -0.367 31.392 31.700 0.099 0.000 0.787 218 G N -1.746 107.194 108.800 0.232 0.000 2.572 218 G HA2 0.336 4.296 3.960 -0.000 0.000 0.216 218 G HA3 0.336 4.296 3.960 -0.000 0.000 0.216 218 G C 0.644 175.856 174.900 0.521 0.000 1.133 218 G CA 0.666 45.957 45.100 0.320 0.000 0.791 218 G HN 0.641 nan 8.290 nan 0.000 0.538 219 G N -1.282 107.812 108.800 0.490 0.000 2.352 219 G HA2 0.463 4.423 3.960 -0.000 0.000 0.302 219 G HA3 0.463 4.423 3.960 -0.000 0.000 0.302 219 G C -0.715 174.284 174.900 0.165 0.000 1.370 219 G CA 0.002 45.373 45.100 0.453 0.000 0.918 219 G HN 0.932 nan 8.290 nan 0.000 0.610 220 S N -1.284 114.410 115.700 -0.010 0.000 2.593 220 S HA 0.815 5.285 4.470 -0.000 0.000 0.297 220 S C -0.785 173.684 174.600 -0.219 0.000 1.112 220 S CA -0.749 57.375 58.200 -0.127 0.000 1.043 220 S CB 2.013 65.173 63.200 -0.068 0.000 1.054 220 S HN 1.789 nan 8.310 nan 0.000 0.516 221 L N 2.443 123.546 121.223 -0.200 0.000 2.404 221 L HA 0.533 4.873 4.340 -0.000 0.000 0.272 221 L C -1.669 175.253 176.870 0.086 0.000 0.980 221 L CA -0.727 54.053 54.840 -0.100 0.000 0.836 221 L CB 1.397 43.317 42.059 -0.232 0.000 1.238 221 L HN 0.853 nan 8.230 nan 0.000 0.408 222 Y N 4.930 125.193 120.300 -0.062 0.000 2.350 222 Y HA 0.395 4.945 4.550 0.000 0.000 0.340 222 Y C -0.654 175.279 175.900 0.056 0.000 1.006 222 Y CA -0.042 58.038 58.100 -0.033 0.000 1.166 222 Y CB 0.315 38.712 38.460 -0.105 0.000 1.168 222 Y HN 0.644 nan 8.280 nan 0.000 0.502 223 H N 4.469 123.478 119.070 -0.102 0.000 2.587 223 H HA 0.228 4.784 4.556 -0.000 0.000 0.325 223 H C 0.075 175.416 175.328 0.022 0.000 1.012 223 H CA 0.093 56.221 56.048 0.134 0.000 1.213 223 H CB 1.566 31.561 29.762 0.388 0.000 1.431 223 H HN 0.786 nan 8.280 nan 0.000 0.492 224 S N 2.547 118.402 115.700 0.259 0.000 2.556 224 S HA 0.205 4.675 4.470 -0.000 0.000 0.216 224 S C 1.377 176.155 174.600 0.297 0.000 0.970 224 S CA 0.213 58.624 58.200 0.352 0.000 0.912 224 S CB 0.229 63.766 63.200 0.562 0.000 0.790 224 S HN 0.967 nan 8.310 nan 0.000 0.504 225 G N 2.642 111.728 108.800 0.477 0.000 2.629 225 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.313 225 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.313 225 G C 0.161 175.223 174.900 0.271 0.000 1.217 225 G CA 0.685 46.023 45.100 0.397 0.000 0.994 225 G HN 0.494 nan 8.290 nan 0.000 0.549 226 D N 1.117 121.505 120.400 -0.019 0.000 2.538 226 D HA 0.400 5.040 4.640 -0.000 0.000 0.231 226 D C 0.750 176.955 176.300 -0.158 0.000 1.229 226 D CA 0.499 54.510 54.000 0.018 0.000 0.828 226 D CB -0.112 40.682 40.800 -0.010 0.000 1.035 226 D HN 0.314 nan 8.370 nan 0.000 0.495 227 S N 0.010 115.649 115.700 -0.101 0.000 2.560 227 S HA 0.100 4.570 4.470 -0.000 0.000 0.284 227 S C 0.269 174.925 174.600 0.093 0.000 1.327 227 S CA -0.055 58.085 58.200 -0.101 0.000 1.055 227 S CB 0.486 63.765 63.200 0.130 0.000 0.868 227 S HN 0.336 nan 8.310 nan 0.000 0.506 228 H N -0.180 119.014 119.070 0.207 0.000 2.505 228 H HA 0.294 4.849 4.556 -0.000 0.000 0.358 228 H C -0.447 175.065 175.328 0.306 0.000 1.304 228 H CA -0.849 55.340 56.048 0.235 0.000 1.393 228 H CB 0.322 30.179 29.762 0.158 0.000 1.591 228 H HN 0.626 nan 8.280 nan 0.000 0.595 229 Y N 0.715 121.212 120.300 0.329 0.000 2.511 229 Y HA 0.162 4.712 4.550 -0.000 0.000 0.332 229 Y C 0.109 176.007 175.900 -0.004 0.000 1.177 229 Y CA 0.451 58.708 58.100 0.262 0.000 1.422 229 Y CB 0.583 39.154 38.460 0.184 0.000 1.271 229 Y HN 0.473 nan 8.280 nan 0.000 0.550 230 S N 3.257 118.327 115.700 -1.050 0.000 2.556 230 S HA 0.294 4.764 4.470 -0.000 0.000 0.271 230 S C 0.105 173.978 174.600 -1.211 0.000 1.135 230 S CA -0.743 56.802 58.200 -1.092 0.000 0.858 230 S CB 1.063 63.369 63.200 -1.489 0.000 1.114 230 S HN 0.846 nan 8.310 nan 0.000 0.468 231 N N 0.862 119.054 118.700 -0.846 0.000 2.381 231 N HA -0.043 4.697 4.740 -0.000 0.000 0.182 231 N C 0.569 175.682 175.510 -0.662 0.000 1.025 231 N CA 1.115 53.777 53.050 -0.647 0.000 0.888 231 N CB -0.229 37.926 38.487 -0.554 0.000 0.965 231 N HN 0.624 nan 8.380 nan 0.000 0.438 232 Y N -0.916 118.979 120.300 -0.675 0.000 2.639 232 Y HA -0.089 4.461 4.550 0.000 0.000 0.297 232 Y C 1.185 176.719 175.900 -0.610 0.000 1.151 232 Y CA 0.282 58.044 58.100 -0.564 0.000 1.335 232 Y CB -0.257 37.979 38.460 -0.374 0.000 0.994 232 Y HN 0.126 nan 8.280 nan 0.000 0.548 233 Y N -0.194 119.811 120.300 -0.492 0.000 2.274 233 Y HA -0.221 4.329 4.550 0.000 0.000 0.290 233 Y C 2.450 178.219 175.900 -0.219 0.000 1.145 233 Y CA 0.488 58.407 58.100 -0.301 0.000 1.203 233 Y CB -0.867 37.365 38.460 -0.381 0.000 0.984 233 Y HN 0.144 nan 8.280 nan 0.000 0.533 234 A N -0.258 122.524 122.820 -0.062 0.000 1.930 234 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 234 A C 2.292 179.863 177.584 -0.021 0.000 1.175 234 A CA 1.666 53.683 52.037 -0.032 0.000 0.627 234 A CB -0.564 18.409 19.000 -0.045 0.000 0.815 234 A HN 0.389 nan 8.150 nan 0.000 0.443 235 K N -0.917 119.439 120.400 -0.072 0.000 2.097 235 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 235 K C 1.752 178.405 176.600 0.088 0.000 1.049 235 K CA 1.749 58.021 56.287 -0.024 0.000 0.933 235 K CB -0.273 32.200 32.500 -0.045 0.000 0.717 235 K HN 0.792 nan 8.250 nan 0.000 0.442 236 H N -1.865 117.313 119.070 0.181 0.000 2.428 236 H HA -0.005 4.551 4.556 -0.000 0.000 0.296 236 H C 2.019 177.452 175.328 0.175 0.000 1.062 236 H CA 0.621 56.813 56.048 0.240 0.000 1.350 236 H CB 0.096 30.030 29.762 0.288 0.000 1.403 236 H HN 0.354 nan 8.280 nan 0.000 0.533 237 G N 0.699 109.602 108.800 0.171 0.000 2.421 237 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 237 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 237 G C 1.495 176.441 174.900 0.078 0.000 1.143 237 G CA 0.582 45.730 45.100 0.080 0.000 0.784 237 G HN 0.316 nan 8.290 nan 0.000 0.541 238 N N 0.729 119.473 118.700 0.075 0.000 2.250 238 N HA -0.016 4.724 4.740 -0.000 0.000 0.181 238 N C 1.930 177.452 175.510 0.021 0.000 1.017 238 N CA 0.826 53.901 53.050 0.043 0.000 0.866 238 N CB -0.083 38.422 38.487 0.030 0.000 0.985 238 N HN 0.469 nan 8.380 nan 0.000 0.429 239 E N -0.755 119.467 120.200 0.036 0.000 2.447 239 E HA 0.079 4.429 4.350 -0.000 0.000 0.195 239 E C -0.111 176.236 176.600 -0.421 0.000 1.028 239 E CA 0.377 56.697 56.400 -0.134 0.000 0.876 239 E CB 0.385 30.032 29.700 -0.088 0.000 0.885 239 E HN 0.404 nan 8.360 nan 0.000 0.500 240 H N -0.250 118.830 119.070 0.017 0.000 2.985 240 H HA 0.179 4.735 4.556 -0.000 0.000 0.360 240 H C -0.786 174.537 175.328 -0.009 0.000 1.221 240 H CA -0.936 55.099 56.048 -0.022 0.000 1.121 240 H CB 1.435 31.164 29.762 -0.055 0.000 1.854 240 H HN -0.045 nan 8.280 nan 0.000 0.551 241 Q N 1.395 121.261 119.800 0.111 0.000 2.331 241 Q HA 0.508 4.848 4.340 -0.000 0.000 0.257 241 Q C -1.216 174.802 176.000 0.029 0.000 0.957 241 Q CA -0.477 55.363 55.803 0.062 0.000 0.923 241 Q CB 0.733 29.505 28.738 0.056 0.000 1.212 241 Q HN 0.316 nan 8.270 nan 0.000 0.443 242 I N 3.568 124.133 120.570 -0.009 0.000 2.336 242 I HA 0.173 4.343 4.170 -0.000 0.000 0.292 242 I C 0.166 176.183 176.117 -0.168 0.000 0.991 242 I CA -0.120 61.135 61.300 -0.075 0.000 1.227 242 I CB 1.520 39.462 38.000 -0.096 0.000 1.366 242 I HN 0.771 nan 8.210 nan 0.000 0.466 243 D N 4.062 124.277 120.400 -0.307 0.000 2.527 243 D HA 0.121 4.761 4.640 -0.000 0.000 0.249 243 D C 0.149 176.052 176.300 -0.661 0.000 1.029 243 D CA 1.214 54.813 54.000 -0.667 0.000 0.951 243 D CB 0.409 40.447 40.800 -1.271 0.000 1.093 243 D HN 0.167 nan 8.370 nan 0.000 0.464 244 V N 1.030 120.634 119.914 -0.517 0.000 2.459 244 V HA 0.648 4.768 4.120 -0.000 0.000 0.295 244 V C -0.332 175.598 176.094 -0.273 0.000 1.029 244 V CA -0.853 61.211 62.300 -0.392 0.000 0.874 244 V CB 1.534 33.162 31.823 -0.324 0.000 0.985 244 V HN 0.202 nan 8.190 nan 0.000 0.438 245 A N 5.937 128.562 122.820 -0.326 0.000 2.319 245 A HA 0.863 5.183 4.320 -0.000 0.000 0.310 245 A C -0.972 176.391 177.584 -0.367 0.000 1.152 245 A CA -0.477 51.391 52.037 -0.281 0.000 0.783 245 A CB 0.759 19.529 19.000 -0.383 0.000 1.184 245 A HN 0.792 nan 8.150 nan 0.000 0.474 246 L N 2.560 123.562 121.223 -0.369 0.000 2.282 246 L HA 0.696 5.036 4.340 -0.000 0.000 0.288 246 L C 0.720 177.262 176.870 -0.546 0.000 1.033 246 L CA -0.204 54.195 54.840 -0.737 0.000 0.807 246 L CB 2.016 43.336 42.059 -1.232 0.000 1.209 246 L HN 0.805 nan 8.230 nan 0.000 0.423 247 G N 0.841 109.390 108.800 -0.418 0.000 2.519 247 G HA2 0.435 4.395 3.960 -0.000 0.000 0.307 247 G HA3 0.435 4.395 3.960 -0.000 0.000 0.307 247 G C -1.045 174.087 174.900 0.386 0.000 1.266 247 G CA -0.440 44.684 45.100 0.039 0.000 0.970 247 G HN 0.404 nan 8.290 nan 0.000 0.481 248 S N 0.839 116.867 115.700 0.547 0.000 2.423 248 S HA 0.206 4.676 4.470 -0.000 0.000 0.302 248 S C -0.622 174.255 174.600 0.462 0.000 1.143 248 S CA -0.221 58.320 58.200 0.568 0.000 1.080 248 S CB -0.310 63.133 63.200 0.404 0.000 1.081 248 S HN 0.434 nan 8.310 nan 0.000 0.522 249 Y N 2.763 123.289 120.300 0.377 0.000 2.376 249 Y HA 0.696 5.246 4.550 0.000 0.000 0.325 249 Y C 0.429 176.518 175.900 0.315 0.000 1.199 249 Y CA -0.373 57.895 58.100 0.279 0.000 1.206 249 Y CB 1.148 39.723 38.460 0.192 0.000 1.229 249 Y HN 0.657 nan 8.280 nan 0.000 0.480 250 G N 3.253 111.819 108.800 -0.390 0.000 2.377 250 G HA2 0.292 4.252 3.960 -0.000 0.000 0.297 250 G HA3 0.292 4.252 3.960 -0.000 0.000 0.297 250 G C -2.052 172.749 174.900 -0.165 0.000 1.547 250 G CA -1.101 43.899 45.100 -0.167 0.000 0.833 250 G HN 0.533 nan 8.290 nan 0.000 0.583 251 E N 1.037 121.233 120.200 -0.008 0.000 2.052 251 E HA 0.273 4.623 4.350 -0.000 0.000 0.283 251 E C 0.144 176.719 176.600 -0.042 0.000 1.071 251 E CA -0.531 55.850 56.400 -0.031 0.000 0.851 251 E CB 0.146 29.826 29.700 -0.033 0.000 1.066 251 E HN 0.336 nan 8.360 nan 0.000 0.396 252 N N 5.939 124.630 118.700 -0.015 0.000 2.452 252 N HA 0.111 4.851 4.740 -0.000 0.000 0.266 252 N C -2.244 173.134 175.510 -0.219 0.000 1.209 252 N CA -0.969 52.030 53.050 -0.085 0.000 0.929 252 N CB 0.575 39.080 38.487 0.031 0.000 1.063 252 N HN 0.378 nan 8.380 nan 0.000 0.472 253 P HA 0.001 nan 4.420 nan 0.000 0.269 253 P C 0.225 177.438 177.300 -0.145 0.000 1.217 253 P CA -0.146 62.783 63.100 -0.284 0.000 0.783 253 P CB 0.672 32.158 31.700 -0.357 0.000 0.898 254 R N 1.549 121.988 120.500 -0.101 0.000 2.502 254 R HA 0.191 4.531 4.340 -0.000 0.000 0.292 254 R C 0.927 177.197 176.300 -0.049 0.000 0.998 254 R CA 1.159 57.224 56.100 -0.059 0.000 1.056 254 R CB -1.043 29.231 30.300 -0.044 0.000 0.939 254 R HN 0.831 nan 8.270 nan 0.000 0.411 255 G N 4.354 113.134 108.800 -0.033 0.000 2.221 255 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.265 255 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.265 255 G C -0.055 174.832 174.900 -0.021 0.000 1.041 255 G CA 0.322 45.409 45.100 -0.022 0.000 0.807 255 G HN 0.582 nan 8.290 nan 0.000 0.502 256 I N 0.114 120.667 120.570 -0.028 0.000 2.533 256 I HA 0.427 4.597 4.170 -0.000 0.000 0.290 256 I C -0.318 175.803 176.117 0.006 0.000 1.056 256 I CA -0.735 60.560 61.300 -0.007 0.000 1.057 256 I CB 2.507 40.496 38.000 -0.018 0.000 1.240 256 I HN 0.005 nan 8.210 nan 0.000 0.423 257 T N 3.134 117.687 114.554 -0.001 0.000 3.064 257 T HA 0.214 4.564 4.350 -0.000 0.000 0.367 257 T C -0.080 174.540 174.700 -0.132 0.000 1.202 257 T CA -0.302 61.766 62.100 -0.053 0.000 1.133 257 T CB 0.945 69.758 68.868 -0.093 0.000 1.074 257 T HN 0.581 nan 8.240 nan 0.000 0.519 258 D N 1.370 121.769 120.400 -0.002 0.000 2.502 258 D HA 0.175 4.815 4.640 -0.000 0.000 0.232 258 D C 0.353 176.678 176.300 0.041 0.000 1.137 258 D CA 0.357 54.367 54.000 0.018 0.000 0.827 258 D CB 0.559 41.456 40.800 0.163 0.000 1.141 258 D HN 0.157 nan 8.370 nan 0.000 0.517 259 K N 0.030 120.484 120.400 0.091 0.000 2.466 259 K HA 0.430 4.750 4.320 -0.000 0.000 0.260 259 K C -0.490 176.211 176.600 0.168 0.000 1.011 259 K CA -0.693 55.670 56.287 0.127 0.000 0.871 259 K CB 1.833 34.394 32.500 0.100 0.000 1.404 259 K HN -0.007 nan 8.250 nan 0.000 0.450 260 M N 1.565 121.305 119.600 0.234 0.000 2.249 260 M HA 0.141 4.621 4.480 -0.000 0.000 0.351 260 M C 0.756 177.213 176.300 0.263 0.000 1.180 260 M CA -0.344 55.110 55.300 0.256 0.000 1.127 260 M CB 1.119 33.902 32.600 0.305 0.000 1.546 260 M HN 0.696 nan 8.290 nan 0.000 0.461 261 T N -1.105 113.575 114.554 0.211 0.000 2.788 261 T HA 0.151 4.501 4.350 -0.000 0.000 0.287 261 T C 1.284 176.181 174.700 0.328 0.000 1.007 261 T CA -0.318 61.921 62.100 0.233 0.000 1.005 261 T CB 0.743 69.691 68.868 0.134 0.000 1.012 261 T HN 0.785 nan 8.240 nan 0.000 0.530 262 S N 0.816 116.747 115.700 0.386 0.000 2.383 262 S HA -0.130 4.340 4.470 -0.000 0.000 0.229 262 S C 2.389 177.039 174.600 0.084 0.000 1.030 262 S CA 0.779 59.099 58.200 0.200 0.000 1.002 262 S CB -1.277 62.031 63.200 0.180 0.000 0.829 262 S HN 1.038 nan 8.310 nan 0.000 0.467 263 A N 2.178 125.053 122.820 0.090 0.000 1.933 263 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 263 A C 1.969 179.540 177.584 -0.022 0.000 1.175 263 A CA 1.650 53.716 52.037 0.048 0.000 0.628 263 A CB -0.870 18.153 19.000 0.038 0.000 0.814 263 A HN 0.461 nan 8.150 nan 0.000 0.444 264 D N -0.689 119.693 120.400 -0.030 0.000 2.178 264 D HA -0.101 4.539 4.640 -0.000 0.000 0.202 264 D C 1.951 178.197 176.300 -0.091 0.000 0.974 264 D CA 0.862 54.785 54.000 -0.129 0.000 0.841 264 D CB -0.208 40.592 40.800 -0.000 0.000 0.953 264 D HN 0.257 nan 8.370 nan 0.000 0.478 265 M N -0.068 119.513 119.600 -0.031 0.000 2.117 265 M HA -0.081 4.399 4.480 -0.000 0.000 0.262 265 M C 2.285 178.474 176.300 -0.185 0.000 1.065 265 M CA 0.902 56.142 55.300 -0.101 0.000 1.114 265 M CB -0.816 31.702 32.600 -0.137 0.000 1.361 265 M HN 0.091 nan 8.290 nan 0.000 0.408 266 L N -0.992 120.176 121.223 -0.092 0.000 2.093 266 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 266 L C 2.607 179.389 176.870 -0.147 0.000 1.085 266 L CA 1.000 55.815 54.840 -0.042 0.000 0.755 266 L CB -0.611 41.531 42.059 0.138 0.000 0.904 266 L HN 0.280 nan 8.230 nan 0.000 0.435 267 R N -0.405 120.015 120.500 -0.134 0.000 2.096 267 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 267 R C 2.307 178.582 176.300 -0.042 0.000 1.127 267 R CA 1.382 57.394 56.100 -0.148 0.000 0.968 267 R CB -0.285 29.719 30.300 -0.493 0.000 0.861 267 R HN 0.351 nan 8.270 nan 0.000 0.440 268 M N 0.111 119.657 119.600 -0.091 0.000 2.086 268 M HA -0.097 4.383 4.480 -0.000 0.000 0.261 268 M C 2.107 178.120 176.300 -0.477 0.000 1.067 268 M CA 2.117 57.276 55.300 -0.235 0.000 1.116 268 M CB -0.376 31.990 32.600 -0.389 0.000 1.348 268 M HN 0.276 nan 8.290 nan 0.000 0.407 269 G N -0.120 108.258 108.800 -0.704 0.000 2.440 269 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 269 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 269 G C 1.308 175.738 174.900 -0.783 0.000 1.154 269 G CA 1.255 45.619 45.100 -1.225 0.000 0.767 269 G HN 0.662 nan 8.290 nan 0.000 0.552 270 E N 0.321 120.304 120.200 -0.362 0.000 2.047 270 E HA -0.007 4.343 4.350 -0.000 0.000 0.191 270 E C 2.818 179.427 176.600 0.014 0.000 0.987 270 E CA 0.943 57.380 56.400 0.061 0.000 0.799 270 E CB -0.235 29.608 29.700 0.239 0.000 0.752 270 E HN 0.334 nan 8.360 nan 0.000 0.449 271 A N 0.852 123.660 122.820 -0.020 0.000 1.902 271 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 271 A C 2.110 179.653 177.584 -0.067 0.000 1.181 271 A CA 0.985 53.023 52.037 0.002 0.000 0.623 271 A CB -0.488 18.555 19.000 0.071 0.000 0.818 271 A HN 0.315 nan 8.150 nan 0.000 0.443 272 L N -1.316 119.788 121.223 -0.198 0.000 2.554 272 L HA 0.008 4.348 4.340 -0.000 0.000 0.226 272 L C 0.042 176.821 176.870 -0.152 0.000 1.137 272 L CA 0.414 55.108 54.840 -0.242 0.000 0.863 272 L CB -0.651 41.110 42.059 -0.497 0.000 0.985 272 L HN 0.525 nan 8.230 nan 0.000 0.451 273 N N -0.315 118.325 118.700 -0.100 0.000 2.727 273 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 273 N C 0.188 175.673 175.510 -0.042 0.000 1.048 273 N CA 0.344 53.384 53.050 -0.017 0.000 0.714 273 N CB -0.814 37.688 38.487 0.024 0.000 0.959 273 N HN 0.463 nan 8.380 nan 0.000 0.544 274 A N 0.192 122.924 122.820 -0.147 0.000 2.310 274 A HA 0.358 4.678 4.320 -0.000 0.000 0.260 274 A C 1.270 178.854 177.584 -0.001 0.000 1.112 274 A CA 0.124 52.060 52.037 -0.167 0.000 0.804 274 A CB 0.538 19.336 19.000 -0.335 0.000 1.081 274 A HN 0.200 nan 8.150 nan 0.000 0.499 275 K N -0.907 119.486 120.400 -0.011 0.000 2.399 275 K HA 0.261 4.581 4.320 -0.000 0.000 0.196 275 K C -0.622 176.058 176.600 0.134 0.000 1.103 275 K CA 0.638 57.017 56.287 0.153 0.000 0.986 275 K CB 0.766 33.439 32.500 0.287 0.000 0.952 275 K HN 0.417 nan 8.250 nan 0.000 0.541 276 V N 1.911 121.800 119.914 -0.042 0.000 2.623 276 V HA 0.322 4.442 4.120 -0.000 0.000 0.304 276 V C -0.628 175.302 176.094 -0.273 0.000 1.054 276 V CA -0.967 61.255 62.300 -0.131 0.000 0.882 276 V CB 2.377 34.074 31.823 -0.211 0.000 1.002 276 V HN -0.256 nan 8.190 nan 0.000 0.424 277 V N 6.216 125.985 119.914 -0.242 0.000 2.384 277 V HA 0.549 4.669 4.120 -0.000 0.000 0.287 277 V C -0.348 175.576 176.094 -0.283 0.000 1.020 277 V CA -0.290 61.805 62.300 -0.342 0.000 0.850 277 V CB 1.675 33.232 31.823 -0.443 0.000 0.987 277 V HN 0.714 nan 8.190 nan 0.000 0.436 278 I N 7.823 128.184 120.570 -0.348 0.000 2.418 278 I HA 0.420 4.590 4.170 -0.000 0.000 0.287 278 I C -2.401 173.526 176.117 -0.316 0.000 1.008 278 I CA -2.098 59.026 61.300 -0.293 0.000 1.104 278 I CB 2.657 40.435 38.000 -0.369 0.000 1.264 278 I HN 0.403 nan 8.210 nan 0.000 0.438 279 P HA 0.246 nan 4.420 nan 0.000 0.275 279 P C -1.092 176.290 177.300 0.137 0.000 1.227 279 P CA 0.196 63.279 63.100 -0.029 0.000 0.781 279 P CB 0.613 32.217 31.700 -0.160 0.000 0.906 280 F N -0.628 119.394 119.950 0.119 0.000 2.790 280 F HA 0.544 5.071 4.527 0.000 0.000 0.337 280 F C 1.034 177.081 175.800 0.412 0.000 1.163 280 F CA -1.203 56.813 58.000 0.027 0.000 0.997 280 F CB 0.978 39.714 39.000 -0.439 0.000 1.437 280 F HN 0.348 nan 8.300 nan 0.000 0.512 281 H N 0.569 119.837 119.070 0.330 0.000 4.580 281 H HA -0.216 4.340 4.556 -0.000 0.000 0.103 281 H C 1.549 176.946 175.328 0.114 0.000 0.617 281 H CA 2.075 58.174 56.048 0.085 0.000 1.189 281 H CB -1.632 28.162 29.762 0.053 0.000 0.548 281 H HN 0.908 nan 8.280 nan 0.000 0.662 282 H N 1.252 120.596 119.070 0.455 0.000 2.559 282 H HA -0.002 4.554 4.556 0.000 0.000 0.273 282 H C 1.463 176.967 175.328 0.293 0.000 1.000 282 H CA 1.215 57.464 56.048 0.335 0.000 1.195 282 H CB -0.043 29.946 29.762 0.379 0.000 1.368 282 H HN 0.628 nan 8.280 nan 0.000 0.592 283 D N 1.048 121.392 120.400 -0.094 0.000 2.213 283 D HA -0.102 4.538 4.640 -0.000 0.000 0.205 283 D C 1.990 178.208 176.300 -0.137 0.000 0.961 283 D CA 0.070 53.985 54.000 -0.143 0.000 0.853 283 D CB -0.376 40.188 40.800 -0.392 0.000 0.967 283 D HN 0.393 nan 8.370 nan 0.000 0.496 284 I N -0.752 119.690 120.570 -0.213 0.000 2.480 284 I HA 0.094 4.264 4.170 -0.000 0.000 0.251 284 I C 0.064 175.934 176.117 -0.410 0.000 1.124 284 I CA 0.278 61.286 61.300 -0.486 0.000 1.444 284 I CB 0.209 37.707 38.000 -0.836 0.000 1.098 284 I HN -0.050 nan 8.210 nan 0.000 0.428 285 W N 0.378 121.771 121.300 0.156 0.000 2.475 285 W HA 0.275 4.935 4.660 -0.000 0.000 0.317 285 W C 1.786 178.431 176.519 0.209 0.000 1.046 285 W CA -0.351 57.112 57.345 0.198 0.000 1.215 285 W CB 1.268 30.887 29.460 0.264 0.000 1.335 285 W HN -0.031 nan 8.180 nan 0.000 0.471 286 S N 0.994 116.964 115.700 0.450 0.000 2.368 286 S HA -0.358 4.112 4.470 -0.000 0.000 0.226 286 S C 1.560 176.301 174.600 0.235 0.000 1.044 286 S CA 2.001 60.368 58.200 0.277 0.000 1.062 286 S CB -0.521 62.809 63.200 0.216 0.000 0.931 286 S HN 0.699 nan 8.310 nan 0.000 0.440 287 N N 0.939 119.779 118.700 0.233 0.000 2.512 287 N HA -0.011 4.729 4.740 -0.000 0.000 0.183 287 N C 0.827 176.311 175.510 -0.044 0.000 1.073 287 N CA 0.667 53.755 53.050 0.065 0.000 0.911 287 N CB -0.760 37.711 38.487 -0.027 0.000 0.964 287 N HN 0.559 nan 8.380 nan 0.000 0.447 288 F N 0.694 120.741 119.950 0.162 0.000 2.695 288 F HA 0.233 4.760 4.527 -0.000 0.000 0.303 288 F C 1.129 176.995 175.800 0.110 0.000 1.091 288 F CA -0.653 57.425 58.000 0.131 0.000 1.300 288 F CB 0.051 39.167 39.000 0.194 0.000 1.071 288 F HN -0.012 nan 8.300 nan 0.000 0.578 289 Q N 2.227 122.183 119.800 0.260 0.000 2.436 289 Q HA 0.172 4.512 4.340 -0.000 0.000 0.326 289 Q C -0.553 175.536 176.000 0.149 0.000 1.079 289 Q CA 0.275 56.203 55.803 0.208 0.000 1.049 289 Q CB 0.473 29.312 28.738 0.169 0.000 1.047 289 Q HN 0.342 nan 8.270 nan 0.000 0.386 290 A N 4.175 127.094 122.820 0.165 0.000 2.486 290 A HA 0.449 4.769 4.320 -0.000 0.000 0.289 290 A C -1.441 176.264 177.584 0.202 0.000 1.176 290 A CA -0.735 51.354 52.037 0.087 0.000 0.757 290 A CB 1.801 20.676 19.000 -0.208 0.000 1.337 290 A HN 0.777 nan 8.150 nan 0.000 0.423 291 D N 0.428 120.962 120.400 0.224 0.000 2.427 291 D HA 0.449 5.089 4.640 -0.000 0.000 0.226 291 D C -1.679 174.806 176.300 0.308 0.000 1.076 291 D CA -1.893 52.252 54.000 0.240 0.000 0.849 291 D CB 1.441 42.341 40.800 0.167 0.000 1.052 291 D HN 0.110 nan 8.370 nan 0.000 0.515 292 P HA -0.139 nan 4.420 nan 0.000 0.225 292 P C 1.003 178.267 177.300 -0.060 0.000 1.148 292 P CA 0.623 63.689 63.100 -0.055 0.000 0.779 292 P CB 0.480 32.108 31.700 -0.120 0.000 0.780 293 Q N 0.343 120.167 119.800 0.041 0.000 2.364 293 Q HA -0.132 4.208 4.340 -0.000 0.000 0.209 293 Q C 1.941 177.970 176.000 0.049 0.000 0.977 293 Q CA 1.023 56.850 55.803 0.040 0.000 0.885 293 Q CB -0.356 28.419 28.738 0.062 0.000 0.941 293 Q HN 0.516 nan 8.270 nan 0.000 0.464 294 E N 0.357 120.600 120.200 0.072 0.000 2.077 294 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 294 E C 2.025 178.659 176.600 0.057 0.000 0.989 294 E CA 0.821 57.276 56.400 0.090 0.000 0.800 294 E CB -0.128 29.670 29.700 0.163 0.000 0.746 294 E HN 0.347 nan 8.360 nan 0.000 0.452 295 I N 0.665 121.212 120.570 -0.039 0.000 2.163 295 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 295 I C 2.618 178.784 176.117 0.081 0.000 1.085 295 I CA 1.048 62.321 61.300 -0.045 0.000 1.347 295 I CB -0.205 37.657 38.000 -0.230 0.000 1.044 295 I HN -0.004 nan 8.210 nan 0.000 0.408 296 R N 1.082 121.615 120.500 0.055 0.000 2.070 296 R HA -0.131 4.209 4.340 -0.000 0.000 0.233 296 R C 2.128 178.561 176.300 0.223 0.000 1.137 296 R CA 1.820 57.999 56.100 0.130 0.000 0.945 296 R CB -0.963 29.369 30.300 0.053 0.000 0.845 296 R HN 0.152 nan 8.270 nan 0.000 0.430 297 V N 0.870 120.867 119.914 0.138 0.000 2.287 297 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 297 V C 2.395 178.571 176.094 0.137 0.000 1.053 297 V CA 2.044 64.415 62.300 0.119 0.000 1.027 297 V CB -0.488 31.384 31.823 0.080 0.000 0.646 297 V HN 0.326 nan 8.190 nan 0.000 0.447 298 L N -1.663 119.652 121.223 0.153 0.000 2.046 298 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 298 L C 2.329 179.329 176.870 0.216 0.000 1.077 298 L CA 2.190 57.123 54.840 0.155 0.000 0.747 298 L CB -0.570 41.581 42.059 0.153 0.000 0.896 298 L HN 0.554 nan 8.230 nan 0.000 0.432 299 W N 1.330 122.689 121.300 0.099 0.000 2.342 299 W HA -0.203 4.457 4.660 0.000 0.000 0.297 299 W C 2.441 179.009 176.519 0.082 0.000 1.213 299 W CA 1.374 58.802 57.345 0.139 0.000 1.251 299 W CB 0.078 29.600 29.460 0.104 0.000 1.136 299 W HN 0.065 nan 8.180 nan 0.000 0.526 300 E N -0.181 120.109 120.200 0.151 0.000 2.150 300 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 300 E C 2.071 178.580 176.600 -0.153 0.000 0.985 300 E CA 1.668 58.032 56.400 -0.060 0.000 0.814 300 E CB -0.672 29.068 29.700 0.066 0.000 0.752 300 E HN 0.495 nan 8.360 nan 0.000 0.466 301 M N -0.164 119.388 119.600 -0.080 0.000 2.288 301 M HA -0.054 4.426 4.480 -0.000 0.000 0.266 301 M C 1.758 177.963 176.300 -0.158 0.000 1.072 301 M CA 1.207 56.452 55.300 -0.092 0.000 1.132 301 M CB 0.059 32.638 32.600 -0.035 0.000 1.386 301 M HN -0.119 nan 8.290 nan 0.000 0.432 302 K N 0.238 120.518 120.400 -0.199 0.000 2.370 302 K HA 0.046 4.366 4.320 -0.000 0.000 0.194 302 K C 1.802 178.059 176.600 -0.572 0.000 1.070 302 K CA 0.160 56.269 56.287 -0.297 0.000 0.998 302 K CB 0.239 32.645 32.500 -0.156 0.000 0.911 302 K HN 0.233 nan 8.250 nan 0.000 0.533 303 K N 1.308 121.317 120.400 -0.652 0.000 2.063 303 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 303 K C 1.002 177.265 176.600 -0.562 0.000 1.048 303 K CA 2.032 57.837 56.287 -0.804 0.000 0.928 303 K CB -0.127 31.602 32.500 -1.285 0.000 0.713 303 K HN -0.056 nan 8.250 nan 0.000 0.442 304 D N 0.584 120.729 120.400 -0.425 0.000 2.137 304 D HA -0.102 4.538 4.640 -0.000 0.000 0.202 304 D C 2.160 178.308 176.300 -0.253 0.000 0.970 304 D CA 0.913 54.744 54.000 -0.282 0.000 0.837 304 D CB -0.138 40.533 40.800 -0.215 0.000 0.981 304 D HN 0.307 nan 8.370 nan 0.000 0.475 305 R N 0.503 120.842 120.500 -0.269 0.000 2.081 305 R HA -0.012 4.328 4.340 -0.000 0.000 0.235 305 R C 1.964 178.115 176.300 -0.250 0.000 1.131 305 R CA 0.805 56.773 56.100 -0.220 0.000 0.960 305 R CB -0.050 30.133 30.300 -0.195 0.000 0.856 305 R HN 0.146 nan 8.270 nan 0.000 0.436 306 L N 0.684 121.666 121.223 -0.402 0.000 2.607 306 L HA 0.172 4.512 4.340 -0.000 0.000 0.228 306 L C 0.072 176.734 176.870 -0.345 0.000 1.123 306 L CA -0.024 54.563 54.840 -0.422 0.000 0.890 306 L CB 0.204 41.858 42.059 -0.675 0.000 1.103 306 L HN 0.111 nan 8.230 nan 0.000 0.468 307 K N 0.273 120.494 120.400 -0.298 0.000 3.156 307 K HA -0.224 4.096 4.320 -0.000 0.000 0.266 307 K C -0.795 175.786 176.600 -0.032 0.000 0.966 307 K CA 0.421 56.620 56.287 -0.147 0.000 0.719 307 K CB -1.608 30.850 32.500 -0.069 0.000 1.333 307 K HN 0.108 nan 8.250 nan 0.000 0.468 308 Y N 0.207 120.433 120.300 -0.123 0.000 2.712 308 Y HA 0.060 4.610 4.550 0.000 0.000 0.333 308 Y C 1.841 177.707 175.900 -0.058 0.000 1.225 308 Y CA 0.598 58.620 58.100 -0.131 0.000 1.499 308 Y CB 0.552 38.738 38.460 -0.457 0.000 1.288 308 Y HN 0.318 nan 8.280 nan 0.000 0.575 309 G N 3.283 112.245 108.800 0.269 0.000 3.337 309 G HA2 0.257 4.217 3.960 -0.000 0.000 0.246 309 G HA3 0.257 4.217 3.960 -0.000 0.000 0.246 309 G C -0.394 174.677 174.900 0.285 0.000 1.131 309 G CA -0.115 45.123 45.100 0.231 0.000 0.773 309 G HN 0.465 nan 8.290 nan 0.000 0.544 310 F N -1.499 118.583 119.950 0.219 0.000 2.611 310 F HA 0.832 5.359 4.527 0.000 0.000 0.324 310 F C -0.563 175.333 175.800 0.160 0.000 1.061 310 F CA -1.857 56.211 58.000 0.114 0.000 0.954 310 F CB 1.580 40.564 39.000 -0.026 0.000 1.301 310 F HN -0.333 nan 8.300 nan 0.000 0.482 311 K N 2.106 122.548 120.400 0.070 0.000 2.259 311 K HA 0.502 4.822 4.320 -0.000 0.000 0.252 311 K C -2.812 173.609 176.600 -0.298 0.000 0.936 311 K CA -1.986 54.072 56.287 -0.381 0.000 0.810 311 K CB 2.224 34.430 32.500 -0.490 0.000 1.143 311 K HN 0.386 nan 8.250 nan 0.000 0.427 312 P HA 0.170 nan 4.420 nan 0.000 0.276 312 P C -1.144 176.103 177.300 -0.089 0.000 1.244 312 P CA -0.231 62.714 63.100 -0.259 0.000 0.801 312 P CB 0.529 32.046 31.700 -0.305 0.000 1.006 313 F N 1.639 121.459 119.950 -0.216 0.000 2.653 313 F HA 0.446 4.973 4.527 -0.000 0.000 0.327 313 F C -1.006 174.749 175.800 -0.075 0.000 1.195 313 F CA -0.879 57.033 58.000 -0.147 0.000 0.993 313 F CB 0.890 39.742 39.000 -0.248 0.000 1.259 313 F HN 0.065 nan 8.300 nan 0.000 0.478 314 I N 6.266 126.542 120.570 -0.490 0.000 2.301 314 I HA 0.131 4.301 4.170 -0.000 0.000 0.292 314 I C -0.754 175.209 176.117 -0.258 0.000 1.046 314 I CA -0.295 60.859 61.300 -0.242 0.000 1.282 314 I CB 0.361 38.314 38.000 -0.078 0.000 1.409 314 I HN 0.533 nan 8.210 nan 0.000 0.484 315 W N 6.312 127.522 121.300 -0.150 0.000 2.485 315 W HA 0.448 5.108 4.660 0.000 0.000 0.364 315 W C -0.478 176.262 176.519 0.368 0.000 1.171 315 W CA -0.587 56.787 57.345 0.048 0.000 1.304 315 W CB 1.313 30.819 29.460 0.076 0.000 1.335 315 W HN 0.323 nan 8.180 nan 0.000 0.643 316 Q N 1.468 121.476 119.800 0.347 0.000 2.394 316 Q HA 0.375 4.715 4.340 -0.000 0.000 0.273 316 Q C -0.940 174.908 176.000 -0.254 0.000 1.089 316 Q CA -1.140 54.724 55.803 0.102 0.000 0.812 316 Q CB 1.873 30.541 28.738 -0.116 0.000 1.353 316 Q HN 0.194 nan 8.270 nan 0.000 0.438 317 V N 1.237 120.815 119.914 -0.559 0.000 2.529 317 V HA 0.309 4.429 4.120 -0.000 0.000 0.292 317 V C 1.330 177.145 176.094 -0.466 0.000 1.028 317 V CA 1.648 63.394 62.300 -0.923 0.000 1.074 317 V CB 0.297 31.432 31.823 -1.146 0.000 0.958 317 V HN 1.086 nan 8.190 nan 0.000 0.481 318 G N 3.735 112.253 108.800 -0.469 0.000 2.175 318 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.244 318 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.244 318 G C 0.535 175.602 174.900 0.278 0.000 0.982 318 G CA -0.133 44.810 45.100 -0.261 0.000 0.641 318 G HN 1.302 nan 8.290 nan 0.000 0.527 319 G N -0.324 108.458 108.800 -0.030 0.000 2.537 319 G HA2 0.528 4.488 3.960 -0.000 0.000 0.273 319 G HA3 0.528 4.488 3.960 -0.000 0.000 0.273 319 G C -0.207 174.876 174.900 0.305 0.000 1.189 319 G CA 0.207 45.230 45.100 -0.128 0.000 0.881 319 G HN 0.491 nan 8.290 nan 0.000 0.535 320 K N -0.223 120.438 120.400 0.435 0.000 2.221 320 K HA 0.522 4.842 4.320 -0.000 0.000 0.258 320 K C -1.801 174.967 176.600 0.280 0.000 0.944 320 K CA -0.752 55.665 56.287 0.217 0.000 0.823 320 K CB 1.340 33.892 32.500 0.088 0.000 1.113 320 K HN 0.302 nan 8.250 nan 0.000 0.431 321 F N 2.402 122.249 119.950 -0.171 0.000 2.493 321 F HA 0.372 4.899 4.527 -0.000 0.000 0.329 321 F C -0.968 174.572 175.800 -0.432 0.000 1.126 321 F CA -0.364 57.345 58.000 -0.484 0.000 0.937 321 F CB 1.964 40.331 39.000 -1.055 0.000 1.146 321 F HN 0.374 nan 8.300 nan 0.000 0.442 322 T N 6.194 120.133 114.554 -1.025 0.000 2.893 322 T HA 0.089 4.439 4.350 -0.000 0.000 0.324 322 T C -0.818 173.272 174.700 -1.016 0.000 1.082 322 T CA -0.343 61.292 62.100 -0.774 0.000 0.983 322 T CB 0.304 68.880 68.868 -0.487 0.000 1.005 322 T HN 0.634 nan 8.240 nan 0.000 0.475 323 W N 6.593 127.248 121.300 -1.075 0.000 2.238 323 W HA 0.271 4.932 4.660 0.000 0.000 0.321 323 W C -2.441 173.731 176.519 -0.578 0.000 1.293 323 W CA -2.518 54.326 57.345 -0.835 0.000 1.204 323 W CB 1.508 30.361 29.460 -1.011 0.000 1.167 323 W HN 0.416 nan 8.180 nan 0.000 0.553 324 P HA 0.018 nan 4.420 nan 0.000 0.263 324 P C 1.194 178.004 177.300 -0.817 0.000 1.448 324 P CA 0.088 62.286 63.100 -1.503 0.000 0.983 324 P CB 0.347 30.930 31.700 -1.862 0.000 1.481 325 L N 0.503 121.338 121.223 -0.648 0.000 2.083 325 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 325 L C 1.364 177.960 176.870 -0.457 0.000 1.083 325 L CA 1.918 56.476 54.840 -0.470 0.000 0.752 325 L CB -0.921 40.910 42.059 -0.379 0.000 0.899 325 L HN -0.046 nan 8.230 nan 0.000 0.433 326 D N -1.304 118.693 120.400 -0.671 0.000 2.368 326 D HA -0.012 4.628 4.640 -0.000 0.000 0.218 326 D C 1.763 177.810 176.300 -0.422 0.000 1.112 326 D CA 0.109 53.739 54.000 -0.616 0.000 0.834 326 D CB 0.115 40.325 40.800 -0.984 0.000 0.953 326 D HN 0.441 nan 8.370 nan 0.000 0.505 327 K N 0.358 120.573 120.400 -0.308 0.000 2.442 327 K HA -0.078 4.242 4.320 -0.000 0.000 0.198 327 K C 0.221 176.728 176.600 -0.156 0.000 1.044 327 K CA 1.055 57.299 56.287 -0.071 0.000 0.948 327 K CB 0.259 32.733 32.500 -0.044 0.000 0.762 327 K HN -0.184 nan 8.250 nan 0.000 0.472 328 D N 0.276 120.554 120.400 -0.202 0.000 2.535 328 D HA 0.073 4.713 4.640 -0.000 0.000 0.229 328 D C 0.228 176.388 176.300 -0.233 0.000 1.238 328 D CA -0.084 53.742 54.000 -0.290 0.000 0.824 328 D CB 0.270 40.973 40.800 -0.161 0.000 1.045 328 D HN 0.319 nan 8.370 nan 0.000 0.500 329 N N -0.090 118.582 118.700 -0.047 0.000 2.416 329 N HA -0.037 4.703 4.740 -0.000 0.000 0.177 329 N C 0.325 176.037 175.510 0.336 0.000 1.036 329 N CA 0.198 53.362 53.050 0.189 0.000 0.901 329 N CB 0.383 39.060 38.487 0.317 0.000 0.976 329 N HN -0.046 nan 8.380 nan 0.000 0.444 330 F N 0.065 120.187 119.950 0.287 0.000 2.571 330 F HA -0.333 4.194 4.527 -0.000 0.000 0.671 330 F C 0.132 175.872 175.800 -0.101 0.000 0.488 330 F CA 1.341 59.398 58.000 0.095 0.000 0.731 330 F CB -0.654 38.352 39.000 0.009 0.000 1.619 330 F HN 0.033 nan 8.300 nan 0.000 0.262 331 E N -1.161 119.094 120.200 0.091 0.000 2.263 331 E HA 0.348 4.698 4.350 -0.000 0.000 0.268 331 E C -1.335 175.243 176.600 -0.036 0.000 0.884 331 E CA -0.870 55.461 56.400 -0.115 0.000 0.766 331 E CB 2.012 31.731 29.700 0.032 0.000 1.196 331 E HN 0.190 nan 8.360 nan 0.000 0.416 332 Y N 3.348 123.481 120.300 -0.278 0.000 2.346 332 Y HA 0.154 4.704 4.550 0.000 0.000 0.330 332 Y C -0.569 175.399 175.900 0.113 0.000 1.178 332 Y CA 0.218 58.363 58.100 0.075 0.000 1.331 332 Y CB 0.618 39.238 38.460 0.267 0.000 1.253 332 Y HN 0.496 nan 8.280 nan 0.000 0.529 333 H N 5.365 124.009 119.070 -0.710 0.000 2.717 333 H HA 0.246 4.802 4.556 0.000 0.000 0.366 333 H C -1.353 173.413 175.328 -0.937 0.000 1.132 333 H CA -0.771 54.931 56.048 -0.576 0.000 1.180 333 H CB 0.887 30.538 29.762 -0.186 0.000 1.678 333 H HN 0.745 nan 8.280 nan 0.000 0.537 334 Y N 2.845 122.900 120.300 -0.408 0.000 2.578 334 Y HA 0.069 4.619 4.550 -0.000 0.000 0.339 334 Y C -1.549 174.455 175.900 0.174 0.000 1.231 334 Y CA -1.325 56.785 58.100 0.017 0.000 1.461 334 Y CB -0.277 38.245 38.460 0.103 0.000 1.323 334 Y HN 0.483 nan 8.280 nan 0.000 0.590 335 P HA 0.043 nan 4.420 nan 0.000 0.261 335 P C 0.113 177.562 177.300 0.249 0.000 1.183 335 P CA 0.352 63.615 63.100 0.271 0.000 0.761 335 P CB 0.525 32.390 31.700 0.275 0.000 0.785 336 R N 2.617 123.251 120.500 0.222 0.000 2.297 336 R HA 0.164 4.504 4.340 -0.000 0.000 0.197 336 R C 1.341 177.785 176.300 0.240 0.000 0.943 336 R CA 0.563 56.799 56.100 0.228 0.000 1.038 336 R CB -0.230 30.175 30.300 0.175 0.000 0.957 336 R HN 0.822 nan 8.270 nan 0.000 0.484 337 G N 1.133 110.030 108.800 0.162 0.000 2.601 337 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.252 337 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.252 337 G C -0.110 174.903 174.900 0.188 0.000 1.294 337 G CA -0.204 44.934 45.100 0.063 0.000 0.912 337 G HN 0.222 nan 8.290 nan 0.000 0.574 338 F N 0.000 119.976 119.950 0.044 0.000 2.286 338 F HA 0.000 4.527 4.527 0.000 0.000 0.279 338 F CA 0.000 58.019 58.000 0.031 0.000 1.383 338 F CB 0.000 39.013 39.000 0.022 0.000 1.145 338 F HN 0.000 nan 8.300 nan 0.000 0.574