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 1s20_1_D DATA FIRST_RESID 2 DATA SEQUENCE KVTFEQLKAA FNRVLISRGV DSETADACAE XFARTTESGV YSHGVNRFPR DATA SEQUENCE FIQQLENGDI IPDAQPKRIT SLGAIEQWDA QRSIGNLTAK KXXDRAIELA DATA SEQUENCE ADHGIGLVAL RNANHWXRGG SYGWQAAEKG YIGICWTNSI AVXPPWGAKE DATA SEQUENCE CRIGTNPLIV AIPSTPITXV DXSXSXFSYG XLEVNRLAGR QLPVDGGFDD DATA SEQUENCE EGNLTKEPGV IEKNRRILPX GYWKGSGXSI VLDXIATLLS DGASVAEVTQ DATA SEQUENCE DNSDEYGISQ IFIAIEVDKL IDGPTRDAKL QRIXDYVTSA ERADENQAIR DATA SEQUENCE LPGHEFTTLL AENRRNGITV DDSVWAKIQA LLE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.458 176.600 -0.237 0.000 0.988 2 K CA 0.000 56.194 56.287 -0.154 0.000 0.838 2 K CB 0.000 32.440 32.500 -0.100 0.000 1.064 3 V N -2.629 117.161 119.914 -0.207 0.000 3.120 3 V HA 0.713 4.758 4.120 -0.126 0.000 0.303 3 V C -0.178 175.842 176.094 -0.122 0.000 1.238 3 V CA -0.889 61.254 62.300 -0.261 0.000 1.008 3 V CB 1.538 33.083 31.823 -0.463 0.000 1.064 3 V HN 0.935 nan 8.190 nan 0.000 0.434 4 T N -0.486 114.012 114.554 -0.093 0.000 2.899 4 T HA 0.486 4.760 4.350 -0.126 0.000 0.284 4 T C 0.675 175.399 174.700 0.040 0.000 1.004 4 T CA 0.263 62.364 62.100 0.001 0.000 1.043 4 T CB 1.116 69.992 68.868 0.014 0.000 1.013 4 T HN 0.852 nan 8.240 nan 0.000 0.518 5 F N 1.675 121.613 119.950 -0.020 0.000 2.046 5 F HA -0.072 4.379 4.527 -0.127 0.000 0.297 5 F C 2.409 178.213 175.800 0.006 0.000 1.123 5 F CA 1.914 59.914 58.000 0.001 0.000 1.199 5 F CB -0.282 38.721 39.000 0.006 0.000 0.972 5 F HN 0.650 nan 8.300 nan 0.000 0.474 6 E N 0.183 120.481 120.200 0.163 0.000 2.118 6 E HA -0.312 3.962 4.350 -0.126 0.000 0.195 6 E C 2.135 178.706 176.600 -0.047 0.000 0.992 6 E CA 1.500 57.935 56.400 0.059 0.000 0.804 6 E CB -0.809 28.958 29.700 0.111 0.000 0.741 6 E HN 0.661 nan 8.360 nan 0.000 0.458 7 Q N 0.248 120.024 119.800 -0.039 0.000 2.124 7 Q HA -0.150 4.115 4.340 -0.126 0.000 0.202 7 Q C 2.191 178.156 176.000 -0.058 0.000 0.977 7 Q CA 0.824 56.606 55.803 -0.036 0.000 0.850 7 Q CB -0.014 28.690 28.738 -0.056 0.000 0.901 7 Q HN 0.176 nan 8.270 nan 0.000 0.429 8 L N 1.064 122.183 121.223 -0.173 0.000 2.044 8 L HA -0.101 4.163 4.340 -0.126 0.000 0.205 8 L C 2.314 178.867 176.870 -0.529 0.000 1.075 8 L CA 1.923 56.577 54.840 -0.310 0.000 0.747 8 L CB -0.530 41.358 42.059 -0.286 0.000 0.903 8 L HN 0.099 nan 8.230 nan 0.000 0.435 9 K N -0.707 119.460 120.400 -0.388 0.000 2.103 9 K HA -0.199 4.046 4.320 -0.126 0.000 0.207 9 K C 1.955 178.470 176.600 -0.141 0.000 1.048 9 K CA 1.367 57.528 56.287 -0.210 0.000 0.930 9 K CB -0.202 32.152 32.500 -0.244 0.000 0.716 9 K HN 0.449 nan 8.250 nan 0.000 0.444 10 A N 1.058 123.794 122.820 -0.140 0.000 1.877 10 A HA -0.137 4.107 4.320 -0.126 0.000 0.216 10 A C 2.343 179.844 177.584 -0.137 0.000 1.186 10 A CA 1.953 53.939 52.037 -0.084 0.000 0.620 10 A CB -0.910 18.064 19.000 -0.043 0.000 0.822 10 A HN 0.483 nan 8.150 nan 0.000 0.443 11 A N -0.811 121.854 122.820 -0.260 0.000 1.883 11 A HA -0.104 4.140 4.320 -0.126 0.000 0.217 11 A C 2.075 179.446 177.584 -0.356 0.000 1.186 11 A CA 1.598 53.404 52.037 -0.384 0.000 0.624 11 A CB -0.939 17.662 19.000 -0.665 0.000 0.822 11 A HN 0.556 nan 8.150 nan 0.000 0.444 12 F N -0.351 119.346 119.950 -0.422 0.000 2.134 12 F HA -0.215 4.237 4.527 -0.124 0.000 0.299 12 F C 2.414 178.119 175.800 -0.158 0.000 1.097 12 F CA 1.227 58.830 58.000 -0.663 0.000 1.264 12 F CB -0.409 38.125 39.000 -0.777 0.000 1.001 12 F HN 0.303 nan 8.300 nan 0.000 0.479 13 N N 0.682 119.429 118.700 0.079 0.000 2.043 13 N HA -0.180 4.484 4.740 -0.126 0.000 0.193 13 N C 1.782 177.343 175.510 0.086 0.000 1.037 13 N CA 1.509 54.614 53.050 0.093 0.000 0.851 13 N CB -0.119 38.399 38.487 0.051 0.000 1.027 13 N HN 0.062 nan 8.380 nan 0.000 0.422 14 R N -0.326 120.196 120.500 0.038 0.000 2.103 14 R HA -0.106 4.158 4.340 -0.126 0.000 0.242 14 R C 2.116 178.452 176.300 0.061 0.000 1.142 14 R CA 1.441 57.558 56.100 0.029 0.000 0.960 14 R CB -0.664 29.628 30.300 -0.013 0.000 0.858 14 R HN 0.132 nan 8.270 nan 0.000 0.439 15 V N 1.659 121.642 119.914 0.115 0.000 2.270 15 V HA -0.226 3.819 4.120 -0.126 0.000 0.245 15 V C 2.407 178.589 176.094 0.148 0.000 1.043 15 V CA 1.701 64.097 62.300 0.159 0.000 1.014 15 V CB -0.509 31.526 31.823 0.353 0.000 0.645 15 V HN 0.265 nan 8.190 nan 0.000 0.447 16 L N -0.462 120.904 121.223 0.238 0.000 2.051 16 L HA -0.240 4.024 4.340 -0.126 0.000 0.214 16 L C 2.477 179.405 176.870 0.097 0.000 1.076 16 L CA 1.458 56.408 54.840 0.184 0.000 0.758 16 L CB -0.630 41.576 42.059 0.245 0.000 0.890 16 L HN 0.279 nan 8.230 nan 0.000 0.433 17 I N -0.087 120.535 120.570 0.086 0.000 2.286 17 I HA -0.225 3.870 4.170 -0.126 0.000 0.248 17 I C 2.710 178.845 176.117 0.030 0.000 1.115 17 I CA 1.846 63.178 61.300 0.053 0.000 1.392 17 I CB -1.197 36.831 38.000 0.046 0.000 1.065 17 I HN 0.370 nan 8.210 nan 0.000 0.418 18 S N 0.371 116.086 115.700 0.025 0.000 2.603 18 S HA -0.063 4.332 4.470 -0.126 0.000 0.229 18 S C 1.737 176.330 174.600 -0.011 0.000 0.972 18 S CA 0.481 58.684 58.200 0.005 0.000 0.935 18 S CB -0.121 63.079 63.200 0.000 0.000 0.769 18 S HN 0.245 nan 8.310 nan 0.000 0.536 19 R N 0.042 120.535 120.500 -0.012 0.000 2.437 19 R HA 0.415 4.680 4.340 -0.126 0.000 0.257 19 R C 1.455 177.738 176.300 -0.028 0.000 0.927 19 R CA 0.458 56.535 56.100 -0.038 0.000 1.078 19 R CB 0.398 30.655 30.300 -0.072 0.000 1.161 19 R HN 0.512 nan 8.270 nan 0.000 0.529 20 G N -0.488 108.309 108.800 -0.006 0.000 2.179 20 G HA2 -0.225 3.660 3.960 -0.126 0.000 0.220 20 G HA3 -0.225 3.660 3.960 -0.126 0.000 0.220 20 G C -0.222 174.686 174.900 0.013 0.000 0.990 20 G CA -0.037 45.062 45.100 -0.001 0.000 0.646 20 G HN 0.088 nan 8.290 nan 0.000 0.517 21 V N 2.473 122.405 119.914 0.029 0.000 2.508 21 V HA 0.418 4.462 4.120 -0.126 0.000 0.281 21 V C 0.842 176.968 176.094 0.053 0.000 1.041 21 V CA 0.000 62.332 62.300 0.052 0.000 1.016 21 V CB 0.866 32.742 31.823 0.088 0.000 0.984 21 V HN 0.614 nan 8.190 nan 0.000 0.478 22 D N 3.494 123.924 120.400 0.049 0.000 2.423 22 D HA 0.038 4.603 4.640 -0.126 0.000 0.238 22 D C 1.191 177.524 176.300 0.054 0.000 1.142 22 D CA 0.120 54.147 54.000 0.045 0.000 0.884 22 D CB 0.844 41.668 40.800 0.040 0.000 1.199 22 D HN 0.326 nan 8.370 nan 0.000 0.438 23 S N 0.930 116.659 115.700 0.048 0.000 2.381 23 S HA -0.339 4.056 4.470 -0.126 0.000 0.230 23 S C 1.595 176.230 174.600 0.058 0.000 1.052 23 S CA 1.699 59.929 58.200 0.051 0.000 1.068 23 S CB -0.504 62.721 63.200 0.041 0.000 0.918 23 S HN 0.774 nan 8.310 nan 0.000 0.448 24 E N 0.248 120.479 120.200 0.052 0.000 2.023 24 E HA -0.168 4.107 4.350 -0.126 0.000 0.196 24 E C 2.049 178.689 176.600 0.065 0.000 1.003 24 E CA 1.722 58.154 56.400 0.053 0.000 0.809 24 E CB -0.211 29.516 29.700 0.044 0.000 0.755 24 E HN 0.473 nan 8.360 nan 0.000 0.449 25 T N 0.656 115.252 114.554 0.070 0.000 2.746 25 T HA -0.151 4.124 4.350 -0.126 0.000 0.267 25 T C 1.875 176.642 174.700 0.113 0.000 1.039 25 T CA 1.318 63.471 62.100 0.087 0.000 1.142 25 T CB -0.398 68.524 68.868 0.089 0.000 0.866 25 T HN 0.356 nan 8.240 nan 0.000 0.444 26 A N 1.604 124.492 122.820 0.113 0.000 1.908 26 A HA -0.197 4.048 4.320 -0.126 0.000 0.218 26 A C 2.071 179.734 177.584 0.132 0.000 1.181 26 A CA 2.280 54.399 52.037 0.137 0.000 0.627 26 A CB -0.918 18.151 19.000 0.116 0.000 0.818 26 A HN 0.606 nan 8.150 nan 0.000 0.445 27 D N -0.517 119.945 120.400 0.103 0.000 2.084 27 D HA -0.018 4.547 4.640 -0.126 0.000 0.194 27 D C 2.047 178.409 176.300 0.103 0.000 0.990 27 D CA 1.830 55.887 54.000 0.096 0.000 0.826 27 D CB -0.250 40.596 40.800 0.078 0.000 0.971 27 D HN 0.324 nan 8.370 nan 0.000 0.453 28 A N -0.096 122.780 122.820 0.093 0.000 1.883 28 A HA -0.202 4.043 4.320 -0.126 0.000 0.217 28 A C 2.676 180.317 177.584 0.096 0.000 1.186 28 A CA 1.727 53.815 52.037 0.085 0.000 0.624 28 A CB -1.438 17.602 19.000 0.067 0.000 0.822 28 A HN 0.580 nan 8.150 nan 0.000 0.444 29 C N -0.720 118.654 119.300 0.124 0.000 2.429 29 C HA 0.082 4.467 4.460 -0.126 0.000 0.277 29 C C 3.168 178.270 174.990 0.187 0.000 1.262 29 C CA 1.256 60.369 59.018 0.158 0.000 1.733 29 C CB -1.354 26.527 27.740 0.235 0.000 2.010 29 C HN 0.675 nan 8.230 nan 0.000 0.483 30 A N -0.084 122.839 122.820 0.172 0.000 1.933 30 A HA -0.040 4.204 4.320 -0.126 0.000 0.218 30 A C 1.293 178.958 177.584 0.135 0.000 1.175 30 A CA 1.561 53.691 52.037 0.156 0.000 0.628 30 A CB -0.621 18.477 19.000 0.164 0.000 0.814 30 A HN 0.779 nan 8.150 nan 0.000 0.444 34 A N 0.283 123.180 122.820 0.128 0.000 1.898 34 A HA 0.031 4.276 4.320 -0.126 0.000 0.214 34 A C 2.165 179.866 177.584 0.196 0.000 1.183 34 A CA 1.069 53.153 52.037 0.078 0.000 0.622 34 A CB -0.256 18.417 19.000 -0.544 0.000 0.824 34 A HN 0.111 nan 8.150 nan 0.000 0.444 35 R N -0.125 120.541 120.500 0.277 0.000 2.091 35 R HA -0.092 4.172 4.340 -0.126 0.000 0.238 35 R C 2.115 178.405 176.300 -0.017 0.000 1.136 35 R CA 1.893 58.125 56.100 0.220 0.000 0.959 35 R CB -1.496 28.855 30.300 0.085 0.000 0.856 35 R HN 0.550 nan 8.270 nan 0.000 0.437 36 T N 0.569 115.063 114.554 -0.100 0.000 2.788 36 T HA -0.083 4.192 4.350 -0.126 0.000 0.268 36 T C 1.730 176.314 174.700 -0.193 0.000 1.044 36 T CA 1.843 63.821 62.100 -0.204 0.000 1.139 36 T CB -0.188 68.532 68.868 -0.245 0.000 0.867 36 T HN 0.332 nan 8.240 nan 0.000 0.454 37 T N 1.436 115.936 114.554 -0.090 0.000 2.904 37 T HA -0.041 4.233 4.350 -0.126 0.000 0.267 37 T C 1.851 176.425 174.700 -0.210 0.000 1.059 37 T CA 0.942 62.952 62.100 -0.151 0.000 1.137 37 T CB -0.114 68.821 68.868 0.112 0.000 0.879 37 T HN 0.505 nan 8.240 nan 0.000 0.467 38 E N 0.823 121.000 120.200 -0.038 0.000 2.208 38 E HA -0.045 4.230 4.350 -0.126 0.000 0.193 38 E C 1.893 178.424 176.600 -0.114 0.000 0.988 38 E CA 0.571 56.971 56.400 -0.001 0.000 0.828 38 E CB 0.048 29.822 29.700 0.124 0.000 0.763 38 E HN 0.313 nan 8.360 nan 0.000 0.478 39 S N -0.884 114.694 115.700 -0.203 0.000 2.515 39 S HA 0.051 4.446 4.470 -0.126 0.000 0.231 39 S C 1.298 175.780 174.600 -0.197 0.000 0.987 39 S CA 0.720 58.764 58.200 -0.261 0.000 0.936 39 S CB 0.493 63.445 63.200 -0.414 0.000 0.766 39 S HN 0.584 nan 8.310 nan 0.000 0.528 40 G N 0.308 108.915 108.800 -0.323 0.000 2.184 40 G HA2 -0.210 3.674 3.960 -0.126 0.000 0.206 40 G HA3 -0.210 3.674 3.960 -0.126 0.000 0.206 40 G C 0.088 174.757 174.900 -0.385 0.000 0.995 40 G CA -0.136 44.767 45.100 -0.329 0.000 0.651 40 G HN 0.382 nan 8.290 nan 0.000 0.511 41 V N 2.531 122.227 119.914 -0.364 0.000 2.221 41 V HA 0.373 4.418 4.120 -0.126 0.000 0.258 41 V C 1.287 177.283 176.094 -0.162 0.000 1.179 41 V CA -0.347 61.871 62.300 -0.137 0.000 1.022 41 V CB -0.644 31.123 31.823 -0.094 0.000 1.228 41 V HN 0.361 nan 8.190 nan 0.000 0.487 42 Y N 1.728 122.100 120.300 0.120 0.000 2.286 42 Y HA -0.171 4.304 4.550 -0.126 0.000 0.293 42 Y C 2.715 178.688 175.900 0.121 0.000 1.124 42 Y CA 1.137 59.312 58.100 0.126 0.000 1.178 42 Y CB -0.624 37.904 38.460 0.113 0.000 1.010 42 Y HN 0.661 nan 8.280 nan 0.000 0.536 43 S N -0.573 115.288 115.700 0.269 0.000 2.392 43 S HA -0.251 4.143 4.470 -0.126 0.000 0.232 43 S C 1.179 175.721 174.600 -0.096 0.000 1.041 43 S CA 1.905 60.169 58.200 0.107 0.000 1.026 43 S CB -0.631 62.652 63.200 0.139 0.000 0.845 43 S HN 0.575 nan 8.310 nan 0.000 0.465 44 H N 0.448 119.594 119.070 0.127 0.000 2.512 44 H HA 0.430 4.913 4.556 -0.121 0.000 0.276 44 H C 1.253 176.595 175.328 0.023 0.000 1.126 44 H CA 0.291 56.388 56.048 0.082 0.000 1.060 44 H CB 0.457 30.258 29.762 0.066 0.000 1.646 44 H HN 0.536 nan 8.280 nan 0.000 0.571 45 G N 0.079 108.975 108.800 0.160 0.000 3.110 45 G HA2 0.009 3.893 3.960 -0.126 0.000 0.207 45 G HA3 0.009 3.893 3.960 -0.126 0.000 0.207 45 G C 1.000 176.133 174.900 0.389 0.000 1.841 45 G CA 0.296 45.497 45.100 0.168 0.000 0.751 45 G HN 0.131 nan 8.290 nan 0.000 0.771 46 V N 1.396 121.559 119.914 0.414 0.000 2.594 46 V HA -0.107 3.937 4.120 -0.126 0.000 0.253 46 V C 2.189 178.532 176.094 0.416 0.000 1.069 46 V CA 2.403 65.023 62.300 0.533 0.000 1.082 46 V CB -0.661 31.485 31.823 0.538 0.000 0.680 46 V HN 0.426 nan 8.190 nan 0.000 0.469 47 N N 0.372 119.267 118.700 0.325 0.000 2.457 47 N HA -0.071 4.594 4.740 -0.126 0.000 0.180 47 N C 1.820 177.448 175.510 0.197 0.000 1.050 47 N CA 0.790 53.982 53.050 0.236 0.000 0.906 47 N CB -0.397 38.201 38.487 0.184 0.000 0.968 47 N HN 0.380 nan 8.380 nan 0.000 0.445 48 R N -0.358 120.286 120.500 0.239 0.000 2.290 48 R HA 0.221 4.486 4.340 -0.126 0.000 0.197 48 R C 1.454 177.929 176.300 0.292 0.000 0.913 48 R CA -0.067 56.157 56.100 0.207 0.000 1.040 48 R CB -0.709 29.681 30.300 0.151 0.000 0.992 48 R HN 0.028 nan 8.270 nan 0.000 0.500 49 F N 1.776 121.787 119.950 0.102 0.000 2.091 49 F HA -0.063 4.388 4.527 -0.127 0.000 0.299 49 F C -1.086 174.725 175.800 0.018 0.000 1.103 49 F CA 1.316 59.201 58.000 -0.191 0.000 1.228 49 F CB -0.838 37.951 39.000 -0.351 0.000 0.984 49 F HN 0.073 nan 8.300 nan 0.000 0.477 50 P HA -0.222 nan 4.420 nan 0.000 0.214 50 P C 1.445 178.690 177.300 -0.093 0.000 1.163 50 P CA 2.171 65.235 63.100 -0.060 0.000 0.883 50 P CB -0.135 31.588 31.700 0.038 0.000 0.788 51 R N -0.532 119.964 120.500 -0.006 0.000 2.083 51 R HA -0.172 4.093 4.340 -0.126 0.000 0.237 51 R C 2.105 178.407 176.300 0.004 0.000 1.137 51 R CA 1.626 57.728 56.100 0.004 0.000 0.951 51 R CB -1.904 28.418 30.300 0.036 0.000 0.851 51 R HN 0.075 nan 8.270 nan 0.000 0.434 52 F N 0.595 120.476 119.950 -0.114 0.000 2.120 52 F HA -0.168 4.284 4.527 -0.125 0.000 0.300 52 F C 1.741 177.414 175.800 -0.213 0.000 1.095 52 F CA 1.468 59.407 58.000 -0.101 0.000 1.249 52 F CB -0.241 38.751 39.000 -0.014 0.000 0.995 52 F HN 0.026 nan 8.300 nan 0.000 0.480 53 I N 0.339 120.599 120.570 -0.518 0.000 2.226 53 I HA -0.255 3.840 4.170 -0.126 0.000 0.245 53 I C 2.374 178.254 176.117 -0.393 0.000 1.100 53 I CA 1.366 62.301 61.300 -0.609 0.000 1.374 53 I CB -1.538 36.116 38.000 -0.576 0.000 1.057 53 I HN 0.283 nan 8.210 nan 0.000 0.413 54 Q N 1.159 120.804 119.800 -0.259 0.000 2.050 54 Q HA -0.209 4.055 4.340 -0.126 0.000 0.202 54 Q C 2.218 178.119 176.000 -0.165 0.000 0.980 54 Q CA 1.765 57.466 55.803 -0.170 0.000 0.840 54 Q CB -0.234 28.443 28.738 -0.103 0.000 0.898 54 Q HN 0.478 nan 8.270 nan 0.000 0.424 55 Q N -0.713 118.988 119.800 -0.165 0.000 2.170 55 Q HA -0.145 4.120 4.340 -0.126 0.000 0.203 55 Q C 1.929 177.805 176.000 -0.208 0.000 0.976 55 Q CA 1.178 56.906 55.803 -0.125 0.000 0.858 55 Q CB -0.148 28.565 28.738 -0.042 0.000 0.907 55 Q HN 0.359 nan 8.270 nan 0.000 0.433 56 L N 1.083 122.098 121.223 -0.346 0.000 2.056 56 L HA -0.138 4.127 4.340 -0.126 0.000 0.207 56 L C 1.732 178.463 176.870 -0.232 0.000 1.078 56 L CA 1.830 56.458 54.840 -0.352 0.000 0.749 56 L CB -0.287 41.451 42.059 -0.535 0.000 0.901 56 L HN 0.093 nan 8.230 nan 0.000 0.433 57 E N -0.484 119.589 120.200 -0.212 0.000 2.204 57 E HA -0.164 4.111 4.350 -0.126 0.000 0.194 57 E C 1.264 177.792 176.600 -0.120 0.000 0.989 57 E CA 0.943 57.254 56.400 -0.148 0.000 0.824 57 E CB -0.129 29.491 29.700 -0.133 0.000 0.756 57 E HN 0.553 nan 8.360 nan 0.000 0.477 58 N N -0.380 118.246 118.700 -0.123 0.000 2.461 58 N HA -0.007 4.658 4.740 -0.126 0.000 0.188 58 N C 1.002 176.433 175.510 -0.131 0.000 1.134 58 N CA 0.938 53.928 53.050 -0.100 0.000 0.878 58 N CB 0.972 39.417 38.487 -0.071 0.000 0.972 58 N HN 0.283 nan 8.380 nan 0.000 0.456 59 G N 0.795 109.502 108.800 -0.156 0.000 2.157 59 G HA2 -0.266 3.619 3.960 -0.126 0.000 0.248 59 G HA3 -0.266 3.619 3.960 -0.126 0.000 0.248 59 G C 0.554 175.292 174.900 -0.270 0.000 0.979 59 G CA 0.440 45.433 45.100 -0.178 0.000 0.650 59 G HN 0.261 nan 8.290 nan 0.000 0.529 60 D N 0.081 120.296 120.400 -0.307 0.000 2.178 60 D HA 0.031 4.595 4.640 -0.126 0.000 0.201 60 D C 1.480 177.627 176.300 -0.255 0.000 0.980 60 D CA 1.011 54.732 54.000 -0.464 0.000 0.842 60 D CB 0.229 40.907 40.800 -0.202 0.000 0.948 60 D HN 0.609 nan 8.370 nan 0.000 0.472 61 I N 0.675 121.149 120.570 -0.161 0.000 2.493 61 I HA 0.283 4.378 4.170 -0.126 0.000 0.298 61 I C -0.169 175.901 176.117 -0.077 0.000 0.998 61 I CA -0.606 60.648 61.300 -0.078 0.000 1.137 61 I CB 2.384 40.337 38.000 -0.079 0.000 1.310 61 I HN -0.305 nan 8.210 nan 0.000 0.445 62 I N 7.141 127.696 120.570 -0.025 0.000 2.502 62 I HA 0.252 4.347 4.170 -0.126 0.000 0.276 62 I C -1.865 174.264 176.117 0.020 0.000 1.057 62 I CA -1.523 59.766 61.300 -0.018 0.000 1.163 62 I CB 1.208 39.199 38.000 -0.015 0.000 1.288 62 I HN 0.338 nan 8.210 nan 0.000 0.479 63 P HA -0.192 nan 4.420 nan 0.000 0.216 63 P C 0.853 178.185 177.300 0.054 0.000 1.157 63 P CA 1.473 64.608 63.100 0.058 0.000 0.880 63 P CB 0.261 31.990 31.700 0.049 0.000 0.791 64 D N -0.786 119.634 120.400 0.034 0.000 2.178 64 D HA -0.036 4.529 4.640 -0.126 0.000 0.201 64 D C 1.002 177.324 176.300 0.037 0.000 0.980 64 D CA 0.747 54.767 54.000 0.033 0.000 0.842 64 D CB -0.960 39.852 40.800 0.020 0.000 0.948 64 D HN 0.121 nan 8.370 nan 0.000 0.472 65 A N 0.496 123.339 122.820 0.037 0.000 2.547 65 A HA 0.151 4.396 4.320 -0.126 0.000 0.233 65 A C 0.438 178.056 177.584 0.056 0.000 1.067 65 A CA 0.353 52.415 52.037 0.043 0.000 0.763 65 A CB 0.333 19.358 19.000 0.042 0.000 1.007 65 A HN -0.013 nan 8.150 nan 0.000 0.506 66 Q N 0.294 120.131 119.800 0.062 0.000 2.416 66 Q HA 0.433 4.698 4.340 -0.126 0.000 0.281 66 Q C -2.769 173.294 176.000 0.106 0.000 1.067 66 Q CA -1.820 54.028 55.803 0.076 0.000 0.809 66 Q CB 1.534 30.313 28.738 0.069 0.000 1.418 66 Q HN 0.458 nan 8.270 nan 0.000 0.411 67 P HA 0.055 nan 4.420 nan 0.000 0.267 67 P C -0.755 176.736 177.300 0.317 0.000 1.200 67 P CA 0.306 63.559 63.100 0.254 0.000 0.772 67 P CB 0.540 32.377 31.700 0.229 0.000 0.855 68 K N 2.523 123.092 120.400 0.283 0.000 2.565 68 K HA 0.297 4.541 4.320 -0.126 0.000 0.249 68 K C -0.669 175.699 176.600 -0.387 0.000 0.958 68 K CA -0.819 55.456 56.287 -0.021 0.000 0.806 68 K CB 1.523 34.004 32.500 -0.033 0.000 1.194 68 K HN 0.293 nan 8.250 nan 0.000 0.434 69 R N 5.193 125.033 120.500 -1.099 0.000 2.442 69 R HA 0.127 4.391 4.340 -0.126 0.000 0.291 69 R C 0.826 176.738 176.300 -0.648 0.000 1.069 69 R CA -0.235 54.956 56.100 -1.515 0.000 1.022 69 R CB 0.488 29.773 30.300 -1.691 0.000 0.976 69 R HN 0.618 nan 8.270 nan 0.000 0.443 70 I N 1.580 121.872 120.570 -0.463 0.000 2.729 70 I HA 0.022 4.116 4.170 -0.126 0.000 0.256 70 I C 1.182 177.184 176.117 -0.192 0.000 1.115 70 I CA 0.948 62.107 61.300 -0.235 0.000 1.446 70 I CB -0.472 37.450 38.000 -0.130 0.000 1.176 70 I HN 0.646 nan 8.210 nan 0.000 0.446 71 T N -0.663 113.781 114.554 -0.184 0.000 2.889 71 T HA 0.456 4.731 4.350 -0.126 0.000 0.315 71 T C -1.192 173.453 174.700 -0.091 0.000 1.291 71 T CA -0.460 61.571 62.100 -0.116 0.000 1.028 71 T CB 2.054 70.883 68.868 -0.065 0.000 1.235 71 T HN 0.026 nan 8.240 nan 0.000 0.491 72 S N 2.660 118.323 115.700 -0.061 0.000 2.594 72 S HA 0.587 4.981 4.470 -0.126 0.000 0.296 72 S C -0.026 174.560 174.600 -0.023 0.000 1.124 72 S CA -0.797 57.386 58.200 -0.029 0.000 1.011 72 S CB 0.739 63.926 63.200 -0.021 0.000 1.016 72 S HN 0.692 nan 8.310 nan 0.000 0.485 73 L N 4.598 125.806 121.223 -0.025 0.000 2.857 73 L HA 0.460 4.725 4.340 -0.126 0.000 0.249 73 L C 1.509 178.343 176.870 -0.060 0.000 1.172 73 L CA 0.255 55.077 54.840 -0.030 0.000 0.980 73 L CB -0.144 41.901 42.059 -0.023 0.000 1.299 73 L HN 1.035 nan 8.230 nan 0.000 0.535 74 G N 0.613 109.359 108.800 -0.091 0.000 2.601 74 G HA2 -0.281 3.603 3.960 -0.126 0.000 0.233 74 G HA3 -0.281 3.603 3.960 -0.126 0.000 0.233 74 G C 0.770 175.352 174.900 -0.529 0.000 1.896 74 G CA 0.144 45.112 45.100 -0.221 0.000 1.514 74 G HN 0.140 nan 8.290 nan 0.000 0.512 75 A N 0.188 122.665 122.820 -0.572 0.000 2.208 75 A HA 0.707 4.951 4.320 -0.126 0.000 0.209 75 A C 0.986 178.481 177.584 -0.148 0.000 1.161 75 A CA 1.417 53.175 52.037 -0.466 0.000 0.782 75 A CB -0.064 18.774 19.000 -0.269 0.000 0.816 75 A HN 1.392 nan 8.150 nan 0.000 0.477 76 I N -0.332 120.182 120.570 -0.095 0.000 2.545 76 I HA 0.473 4.568 4.170 -0.126 0.000 0.292 76 I C -1.495 174.642 176.117 0.033 0.000 1.040 76 I CA -0.610 60.684 61.300 -0.009 0.000 1.068 76 I CB 1.896 39.895 38.000 -0.003 0.000 1.251 76 I HN 0.131 nan 8.210 nan 0.000 0.424 77 E N 6.171 126.439 120.200 0.114 0.000 2.272 77 E HA 0.275 4.550 4.350 -0.126 0.000 0.269 77 E C -1.601 175.160 176.600 0.267 0.000 0.877 77 E CA -0.793 55.720 56.400 0.188 0.000 0.755 77 E CB 2.515 32.444 29.700 0.381 0.000 1.192 77 E HN 0.514 nan 8.360 nan 0.000 0.422 78 Q N 2.618 122.499 119.800 0.135 0.000 2.278 78 Q HA 0.310 4.575 4.340 -0.126 0.000 0.257 78 Q C -1.613 174.440 176.000 0.089 0.000 0.928 78 Q CA -0.525 55.358 55.803 0.133 0.000 0.932 78 Q CB 0.844 29.601 28.738 0.033 0.000 1.221 78 Q HN 0.410 nan 8.270 nan 0.000 0.434 79 W N 1.953 123.251 121.300 -0.003 0.000 2.844 79 W HA 0.327 4.912 4.660 -0.125 0.000 0.340 79 W C -0.752 175.769 176.519 0.004 0.000 1.093 79 W CA -0.613 56.731 57.345 -0.002 0.000 1.212 79 W CB 1.595 31.051 29.460 -0.005 0.000 1.422 79 W HN 0.498 nan 8.180 nan 0.000 0.515 80 D N 1.098 121.621 120.400 0.206 0.000 2.414 80 D HA 0.407 4.971 4.640 -0.126 0.000 0.232 80 D C 0.690 177.090 176.300 0.166 0.000 1.070 80 D CA -0.241 53.840 54.000 0.135 0.000 0.839 80 D CB 1.856 42.691 40.800 0.059 0.000 1.079 80 D HN 0.445 nan 8.370 nan 0.000 0.521 81 A N 3.667 126.576 122.820 0.148 0.000 2.121 81 A HA -0.093 4.152 4.320 -0.126 0.000 0.218 81 A C 1.060 178.706 177.584 0.103 0.000 1.154 81 A CA 0.724 52.838 52.037 0.129 0.000 0.679 81 A CB -0.466 18.599 19.000 0.109 0.000 0.795 81 A HN 0.789 nan 8.150 nan 0.000 0.458 82 Q N -1.459 118.394 119.800 0.088 0.000 2.457 82 Q HA -0.250 4.015 4.340 -0.126 0.000 0.283 82 Q C -0.417 175.620 176.000 0.062 0.000 1.234 82 Q CA 0.462 56.305 55.803 0.067 0.000 0.877 82 Q CB -1.184 27.588 28.738 0.058 0.000 1.250 82 Q HN 0.705 nan 8.270 nan 0.000 0.481 83 R N -2.004 118.541 120.500 0.076 0.000 3.651 83 R HA -0.159 4.105 4.340 -0.126 0.000 0.292 83 R C 0.213 176.556 176.300 0.071 0.000 1.161 83 R CA 1.260 57.403 56.100 0.072 0.000 0.787 83 R CB -2.719 27.599 30.300 0.029 0.000 1.249 83 R HN 0.684 nan 8.270 nan 0.000 0.476 84 S N -0.452 115.301 115.700 0.089 0.000 2.655 84 S HA 0.541 4.936 4.470 -0.126 0.000 0.265 84 S C 1.045 175.731 174.600 0.143 0.000 1.240 84 S CA -0.953 57.306 58.200 0.098 0.000 0.986 84 S CB 1.381 64.634 63.200 0.089 0.000 0.985 84 S HN 0.253 nan 8.310 nan 0.000 0.562 85 I N 2.022 122.696 120.570 0.173 0.000 2.821 85 I HA 0.014 4.109 4.170 -0.126 0.000 0.294 85 I C 1.854 178.096 176.117 0.208 0.000 1.210 85 I CA 0.230 61.689 61.300 0.265 0.000 1.430 85 I CB -0.247 37.921 38.000 0.281 0.000 1.356 85 I HN 1.009 nan 8.210 nan 0.000 0.563 86 G N 5.825 114.780 108.800 0.260 0.000 2.459 86 G HA2 -0.301 3.584 3.960 -0.126 0.000 0.217 86 G HA3 -0.301 3.584 3.960 -0.126 0.000 0.217 86 G C 1.335 176.345 174.900 0.182 0.000 1.183 86 G CA 1.046 46.283 45.100 0.229 0.000 0.776 86 G HN 0.789 nan 8.290 nan 0.000 0.552 87 N N 0.580 119.357 118.700 0.129 0.000 2.188 87 N HA -0.013 4.651 4.740 -0.126 0.000 0.184 87 N C 1.918 177.464 175.510 0.059 0.000 1.018 87 N CA 0.914 54.032 53.050 0.114 0.000 0.858 87 N CB -0.775 37.661 38.487 -0.085 0.000 0.989 87 N HN 0.250 nan 8.380 nan 0.000 0.426 88 L N 0.863 122.106 121.223 0.033 0.000 2.056 88 L HA 0.004 4.268 4.340 -0.126 0.000 0.207 88 L C 2.104 178.948 176.870 -0.042 0.000 1.078 88 L CA 1.630 56.478 54.840 0.014 0.000 0.749 88 L CB -1.189 40.901 42.059 0.051 0.000 0.901 88 L HN 0.219 nan 8.230 nan 0.000 0.433 89 T N -0.870 113.662 114.554 -0.037 0.000 2.857 89 T HA -0.078 4.196 4.350 -0.126 0.000 0.266 89 T C 1.896 176.425 174.700 -0.284 0.000 1.048 89 T CA 1.036 63.072 62.100 -0.107 0.000 1.139 89 T CB -0.251 68.603 68.868 -0.023 0.000 0.874 89 T HN 0.424 nan 8.240 nan 0.000 0.455 90 A N 1.863 124.505 122.820 -0.297 0.000 1.902 90 A HA -0.138 4.107 4.320 -0.126 0.000 0.217 90 A C 2.217 179.245 177.584 -0.927 0.000 1.181 90 A CA 1.928 53.543 52.037 -0.703 0.000 0.623 90 A CB -0.536 17.985 19.000 -0.798 0.000 0.818 90 A HN 0.467 nan 8.150 nan 0.000 0.443 91 K N 0.209 120.356 120.400 -0.422 0.000 2.057 91 K HA -0.141 4.104 4.320 -0.126 0.000 0.207 91 K C 0.640 177.059 176.600 -0.302 0.000 1.049 91 K CA 1.152 57.338 56.287 -0.169 0.000 0.931 91 K CB -0.161 32.341 32.500 0.003 0.000 0.714 91 K HN 0.508 nan 8.250 nan 0.000 0.440 96 R N 2.099 122.408 120.500 -0.319 0.000 2.092 96 R HA 0.189 4.454 4.340 -0.126 0.000 0.231 96 R C 1.864 178.054 176.300 -0.185 0.000 1.119 96 R CA 2.143 58.083 56.100 -0.266 0.000 0.970 96 R CB -0.724 29.300 30.300 -0.460 0.000 0.864 96 R HN 0.133 nan 8.270 nan 0.000 0.440 97 A N 0.478 123.172 122.820 -0.209 0.000 1.902 97 A HA -0.088 4.157 4.320 -0.126 0.000 0.217 97 A C 2.282 179.785 177.584 -0.135 0.000 1.181 97 A CA 1.585 53.551 52.037 -0.119 0.000 0.623 97 A CB -0.573 18.380 19.000 -0.079 0.000 0.818 97 A HN 0.350 nan 8.150 nan 0.000 0.443 98 I N -0.587 119.836 120.570 -0.244 0.000 2.163 98 I HA -0.277 3.817 4.170 -0.126 0.000 0.243 98 I C 2.535 178.457 176.117 -0.324 0.000 1.085 98 I CA 1.677 62.698 61.300 -0.464 0.000 1.347 98 I CB -0.495 37.154 38.000 -0.584 0.000 1.044 98 I HN 0.434 nan 8.210 nan 0.000 0.408 99 E N 0.765 120.855 120.200 -0.184 0.000 2.085 99 E HA -0.226 4.049 4.350 -0.126 0.000 0.194 99 E C 2.348 178.958 176.600 0.016 0.000 0.994 99 E CA 1.248 57.605 56.400 -0.072 0.000 0.801 99 E CB -0.085 29.590 29.700 -0.042 0.000 0.743 99 E HN 0.475 nan 8.360 nan 0.000 0.453 100 L N 0.171 121.420 121.223 0.043 0.000 2.027 100 L HA -0.158 4.106 4.340 -0.126 0.000 0.206 100 L C 2.591 179.591 176.870 0.218 0.000 1.074 100 L CA 0.984 55.926 54.840 0.170 0.000 0.745 100 L CB -0.480 41.643 42.059 0.106 0.000 0.898 100 L HN 0.138 nan 8.230 nan 0.000 0.433 101 A N 0.055 122.951 122.820 0.127 0.000 2.019 101 A HA -0.148 4.096 4.320 -0.126 0.000 0.219 101 A C 2.483 180.219 177.584 0.252 0.000 1.164 101 A CA 1.608 53.766 52.037 0.202 0.000 0.644 101 A CB -0.582 18.558 19.000 0.234 0.000 0.805 101 A HN 0.420 nan 8.150 nan 0.000 0.449 102 A N -0.404 122.538 122.820 0.203 0.000 2.015 102 A HA -0.092 4.152 4.320 -0.126 0.000 0.219 102 A C 1.423 179.046 177.584 0.064 0.000 1.163 102 A CA 1.631 53.782 52.037 0.189 0.000 0.646 102 A CB -0.186 18.898 19.000 0.141 0.000 0.806 102 A HN 0.471 nan 8.150 nan 0.000 0.448 103 D N -2.320 118.076 120.400 -0.005 0.000 2.433 103 D HA 0.105 4.669 4.640 -0.126 0.000 0.211 103 D C 0.460 176.491 176.300 -0.449 0.000 1.114 103 D CA 0.230 54.101 54.000 -0.214 0.000 0.837 103 D CB 0.066 40.687 40.800 -0.299 0.000 0.984 103 D HN 0.614 nan 8.370 nan 0.000 0.505 104 H N -1.138 117.966 119.070 0.057 0.000 3.535 104 H HA 0.252 4.733 4.556 -0.126 0.000 0.260 104 H C 1.544 176.905 175.328 0.055 0.000 1.173 104 H CA 0.716 56.794 56.048 0.050 0.000 1.168 104 H CB 2.058 31.849 29.762 0.048 0.000 1.568 104 H HN 0.201 nan 8.280 nan 0.000 0.602 105 G N 2.008 110.902 108.800 0.157 0.000 2.363 105 G HA2 -0.282 3.602 3.960 -0.126 0.000 0.238 105 G HA3 -0.282 3.602 3.960 -0.126 0.000 0.238 105 G C 0.295 175.282 174.900 0.145 0.000 1.062 105 G CA 0.376 45.550 45.100 0.122 0.000 0.629 105 G HN 0.411 nan 8.290 nan 0.000 0.514 106 I N 0.539 121.204 120.570 0.158 0.000 2.644 106 I HA 0.659 4.753 4.170 -0.126 0.000 0.291 106 I C -0.183 176.004 176.117 0.116 0.000 1.180 106 I CA -0.307 61.072 61.300 0.132 0.000 1.040 106 I CB 1.785 39.844 38.000 0.098 0.000 1.255 106 I HN 0.448 nan 8.210 nan 0.000 0.422 107 G N 7.235 116.090 108.800 0.092 0.000 2.495 107 G HA2 0.681 4.565 3.960 -0.126 0.000 0.318 107 G HA3 0.681 4.565 3.960 -0.126 0.000 0.318 107 G C -2.161 172.760 174.900 0.035 0.000 1.257 107 G CA -0.586 44.547 45.100 0.054 0.000 0.962 107 G HN 0.636 nan 8.290 nan 0.000 0.483 108 L N 2.192 123.428 121.223 0.021 0.000 2.436 108 L HA 0.747 5.012 4.340 -0.126 0.000 0.268 108 L C -1.242 175.645 176.870 0.028 0.000 0.974 108 L CA -0.847 54.002 54.840 0.015 0.000 0.826 108 L CB 2.226 44.289 42.059 0.008 0.000 1.291 108 L HN 0.321 nan 8.230 nan 0.000 0.406 109 V N 4.181 124.115 119.914 0.033 0.000 2.444 109 V HA 0.720 4.764 4.120 -0.126 0.000 0.294 109 V C 0.046 176.186 176.094 0.078 0.000 1.022 109 V CA -0.438 61.900 62.300 0.064 0.000 0.850 109 V CB 1.620 33.409 31.823 -0.057 0.000 0.992 109 V HN 0.840 nan 8.190 nan 0.000 0.426 110 A N 5.315 128.194 122.820 0.098 0.000 2.276 110 A HA 0.875 5.119 4.320 -0.126 0.000 0.316 110 A C -1.072 176.586 177.584 0.124 0.000 1.229 110 A CA -0.436 51.625 52.037 0.041 0.000 0.851 110 A CB 1.004 20.021 19.000 0.028 0.000 1.165 110 A HN 0.811 nan 8.150 nan 0.000 0.513 111 L N 3.559 124.828 121.223 0.078 0.000 2.376 111 L HA 0.664 4.928 4.340 -0.126 0.000 0.275 111 L C 0.122 177.029 176.870 0.061 0.000 0.987 111 L CA -0.308 54.608 54.840 0.128 0.000 0.828 111 L CB 1.393 43.563 42.059 0.186 0.000 1.249 111 L HN 0.881 nan 8.230 nan 0.000 0.409 112 R N 2.262 122.809 120.500 0.078 0.000 2.782 112 R HA 0.620 4.884 4.340 -0.126 0.000 0.258 112 R C -0.196 176.141 176.300 0.063 0.000 1.055 112 R CA -0.618 55.511 56.100 0.048 0.000 1.065 112 R CB 0.515 30.840 30.300 0.042 0.000 1.172 112 R HN 0.603 nan 8.270 nan 0.000 0.510 113 N N -1.641 117.092 118.700 0.055 0.000 2.708 113 N HA -0.214 4.451 4.740 -0.126 0.000 0.249 113 N C -0.920 174.644 175.510 0.091 0.000 1.097 113 N CA 1.257 54.354 53.050 0.078 0.000 0.710 113 N CB -1.392 37.141 38.487 0.078 0.000 1.032 113 N HN 0.775 nan 8.380 nan 0.000 0.551 114 A N -0.251 122.612 122.820 0.073 0.000 2.252 114 A HA 0.658 4.902 4.320 -0.126 0.000 0.305 114 A C 0.637 178.282 177.584 0.102 0.000 1.097 114 A CA -0.371 51.715 52.037 0.082 0.000 0.849 114 A CB 0.934 19.968 19.000 0.057 0.000 1.142 114 A HN 0.215 nan 8.150 nan 0.000 0.499 115 N N -0.271 118.511 118.700 0.137 0.000 2.432 115 N HA 0.192 4.857 4.740 -0.126 0.000 0.292 115 N C -0.740 174.893 175.510 0.205 0.000 1.193 115 N CA -0.496 52.672 53.050 0.197 0.000 0.878 115 N CB 0.729 39.365 38.487 0.249 0.000 1.252 115 N HN 0.743 nan 8.380 nan 0.000 0.520 116 H N 1.413 120.584 119.070 0.168 0.000 3.192 116 H HA -0.090 4.393 4.556 -0.122 0.000 0.295 116 H C -0.096 175.406 175.328 0.291 0.000 0.943 116 H CA 0.532 56.686 56.048 0.176 0.000 1.416 116 H CB 0.210 30.112 29.762 0.233 0.000 1.434 116 H HN 0.429 nan 8.280 nan 0.000 0.565 120 G N 1.692 110.042 108.800 -0.751 0.000 2.448 120 G HA2 -0.184 3.700 3.960 -0.126 0.000 0.219 120 G HA3 -0.184 3.700 3.960 -0.126 0.000 0.219 120 G C 1.173 175.625 174.900 -0.747 0.000 1.127 120 G CA 0.989 45.376 45.100 -1.188 0.000 0.766 120 G HN 0.671 nan 8.290 nan 0.000 0.552 121 G N 0.839 109.324 108.800 -0.524 0.000 2.450 121 G HA2 -0.163 3.722 3.960 -0.126 0.000 0.220 121 G HA3 -0.163 3.722 3.960 -0.126 0.000 0.220 121 G C 2.065 176.672 174.900 -0.488 0.000 1.130 121 G CA 1.368 46.223 45.100 -0.408 0.000 0.760 121 G HN 0.413 nan 8.290 nan 0.000 0.557 122 S N 0.569 115.807 115.700 -0.770 0.000 2.369 122 S HA -0.205 4.189 4.470 -0.126 0.000 0.225 122 S C 2.088 176.343 174.600 -0.575 0.000 1.043 122 S CA 1.787 59.530 58.200 -0.762 0.000 1.074 122 S CB -0.554 62.016 63.200 -1.050 0.000 0.962 122 S HN 0.538 nan 8.310 nan 0.000 0.433 123 Y N 1.681 121.845 120.300 -0.227 0.000 2.274 123 Y HA 0.032 4.503 4.550 -0.132 0.000 0.290 123 Y C 2.732 178.598 175.900 -0.057 0.000 1.145 123 Y CA 0.305 58.321 58.100 -0.139 0.000 1.203 123 Y CB -1.458 36.926 38.460 -0.127 0.000 0.984 123 Y HN 0.315 nan 8.280 nan 0.000 0.533 124 G N -0.341 108.454 108.800 -0.009 0.000 2.402 124 G HA2 -0.230 3.654 3.960 -0.126 0.000 0.216 124 G HA3 -0.230 3.654 3.960 -0.126 0.000 0.216 124 G C 1.549 176.478 174.900 0.049 0.000 1.162 124 G CA 0.523 45.647 45.100 0.040 0.000 0.777 124 G HN 0.524 nan 8.290 nan 0.000 0.539 125 W N 2.037 123.238 121.300 -0.166 0.000 2.379 125 W HA -0.139 4.442 4.660 -0.131 0.000 0.307 125 W C 2.688 179.144 176.519 -0.106 0.000 1.200 125 W CA 1.788 59.042 57.345 -0.150 0.000 1.297 125 W CB -0.328 28.988 29.460 -0.241 0.000 1.140 125 W HN 0.513 nan 8.180 nan 0.000 0.507 126 Q N 0.529 120.426 119.800 0.163 0.000 2.181 126 Q HA -0.168 4.097 4.340 -0.126 0.000 0.205 126 Q C 2.077 178.081 176.000 0.007 0.000 0.980 126 Q CA 2.248 58.104 55.803 0.087 0.000 0.862 126 Q CB -0.716 28.051 28.738 0.049 0.000 0.905 126 Q HN 0.095 nan 8.270 nan 0.000 0.429 127 A N 1.473 124.295 122.820 0.003 0.000 1.854 127 A HA 0.067 4.312 4.320 -0.126 0.000 0.214 127 A C 2.450 180.043 177.584 0.016 0.000 1.192 127 A CA 1.497 53.540 52.037 0.010 0.000 0.611 127 A CB -1.073 17.950 19.000 0.037 0.000 0.832 127 A HN 0.591 nan 8.150 nan 0.000 0.442 128 A N -0.359 122.415 122.820 -0.077 0.000 2.019 128 A HA -0.175 4.070 4.320 -0.126 0.000 0.219 128 A C 1.862 179.327 177.584 -0.199 0.000 1.164 128 A CA 1.670 53.614 52.037 -0.155 0.000 0.644 128 A CB -0.522 18.304 19.000 -0.290 0.000 0.805 128 A HN 0.651 nan 8.150 nan 0.000 0.449 129 E N -0.344 119.722 120.200 -0.223 0.000 2.204 129 E HA -0.126 4.148 4.350 -0.126 0.000 0.194 129 E C 1.092 177.663 176.600 -0.049 0.000 0.989 129 E CA 0.989 57.291 56.400 -0.164 0.000 0.824 129 E CB -0.029 29.620 29.700 -0.084 0.000 0.756 129 E HN 0.582 nan 8.360 nan 0.000 0.477 130 K N -0.786 119.628 120.400 0.023 0.000 2.446 130 K HA 0.150 4.394 4.320 -0.126 0.000 0.203 130 K C 0.683 177.384 176.600 0.168 0.000 1.027 130 K CA 0.415 56.771 56.287 0.114 0.000 1.166 130 K CB 1.143 33.736 32.500 0.154 0.000 0.869 130 K HN 0.176 nan 8.250 nan 0.000 0.504 131 G N 0.848 109.674 108.800 0.043 0.000 2.159 131 G HA2 -0.289 3.596 3.960 -0.126 0.000 0.256 131 G HA3 -0.289 3.596 3.960 -0.126 0.000 0.256 131 G C -0.301 174.517 174.900 -0.137 0.000 0.977 131 G CA 0.026 45.085 45.100 -0.069 0.000 0.652 131 G HN 0.247 nan 8.290 nan 0.000 0.531 132 Y N -0.324 119.945 120.300 -0.051 0.000 2.432 132 Y HA 0.698 5.170 4.550 -0.130 0.000 0.322 132 Y C 1.217 177.097 175.900 -0.033 0.000 1.246 132 Y CA -1.207 56.874 58.100 -0.031 0.000 1.268 132 Y CB 0.878 39.327 38.460 -0.018 0.000 1.276 132 Y HN 0.092 nan 8.280 nan 0.000 0.499 133 I N 1.678 122.331 120.570 0.137 0.000 2.371 133 I HA 0.344 4.438 4.170 -0.126 0.000 0.290 133 I C 0.553 176.738 176.117 0.113 0.000 1.028 133 I CA -0.033 61.317 61.300 0.085 0.000 1.345 133 I CB 0.613 38.654 38.000 0.067 0.000 1.407 133 I HN 0.715 nan 8.210 nan 0.000 0.501 134 G N 7.387 116.237 108.800 0.084 0.000 2.415 134 G HA2 0.776 4.661 3.960 -0.126 0.000 0.327 134 G HA3 0.776 4.661 3.960 -0.126 0.000 0.327 134 G C -0.873 174.093 174.900 0.110 0.000 1.182 134 G CA -0.376 44.780 45.100 0.094 0.000 0.924 134 G HN 0.510 nan 8.290 nan 0.000 0.470 135 I N 1.429 122.079 120.570 0.133 0.000 2.586 135 I HA 0.385 4.479 4.170 -0.126 0.000 0.288 135 I C -0.285 175.935 176.117 0.171 0.000 1.147 135 I CA -0.693 60.712 61.300 0.176 0.000 1.047 135 I CB 2.156 40.280 38.000 0.206 0.000 1.244 135 I HN 0.774 nan 8.210 nan 0.000 0.429 136 C N 3.125 122.559 119.300 0.224 0.000 3.288 136 C HA 0.959 5.343 4.460 -0.126 0.000 0.318 136 C C -1.536 173.725 174.990 0.450 0.000 1.356 136 C CA -0.706 58.395 59.018 0.137 0.000 1.359 136 C CB 1.114 28.916 27.740 0.104 0.000 1.688 136 C HN 1.055 nan 8.230 nan 0.000 0.467 137 W N 0.217 121.626 121.300 0.182 0.000 2.989 137 W HA 0.778 5.444 4.660 0.010 0.000 0.344 137 W C -1.165 175.126 176.519 -0.380 0.000 1.233 137 W CA -0.303 57.107 57.345 0.108 0.000 1.187 137 W CB 0.535 30.000 29.460 0.008 0.000 1.443 137 W HN 1.069 nan 8.180 nan 0.000 0.573 138 T N 1.128 115.525 114.554 -0.261 0.000 2.792 138 T HA 0.498 4.772 4.350 -0.126 0.000 0.303 138 T C -1.098 173.470 174.700 -0.221 0.000 1.310 138 T CA -0.565 61.192 62.100 -0.571 0.000 1.007 138 T CB 0.956 69.008 68.868 -1.360 0.000 1.335 138 T HN 0.913 nan 8.240 nan 0.000 0.504 139 N N 0.724 119.300 118.700 -0.207 0.000 2.604 139 N HA 0.828 5.493 4.740 -0.126 0.000 0.297 139 N C -0.736 174.688 175.510 -0.143 0.000 1.266 139 N CA -0.341 52.647 53.050 -0.103 0.000 0.961 139 N CB 1.194 39.654 38.487 -0.046 0.000 1.166 139 N HN 0.879 nan 8.380 nan 0.000 0.601 140 S N -2.267 113.392 115.700 -0.070 0.000 2.661 140 S HA 0.498 4.892 4.470 -0.126 0.000 0.268 140 S C -0.184 174.410 174.600 -0.010 0.000 1.162 140 S CA -1.115 57.059 58.200 -0.043 0.000 0.817 140 S CB -0.281 62.916 63.200 -0.005 0.000 1.141 140 S HN 0.805 nan 8.310 nan 0.000 0.477 141 I N -0.038 120.535 120.570 0.006 0.000 3.112 141 I HA 0.606 4.700 4.170 -0.126 0.000 0.284 141 I C 0.622 176.757 176.117 0.030 0.000 1.227 141 I CA -0.682 60.619 61.300 0.002 0.000 1.369 141 I CB -0.016 37.983 38.000 -0.001 0.000 1.376 141 I HN 0.853 nan 8.210 nan 0.000 0.608 142 A N 5.288 128.123 122.820 0.024 0.000 2.484 142 A HA 0.508 4.753 4.320 -0.126 0.000 0.268 142 A C 0.138 177.764 177.584 0.070 0.000 1.114 142 A CA 0.077 52.142 52.037 0.046 0.000 0.780 142 A CB -0.480 18.540 19.000 0.034 0.000 1.061 142 A HN 0.992 nan 8.150 nan 0.000 0.505 146 P HA -0.047 nan 4.420 nan 0.000 0.269 146 P C 0.025 177.451 177.300 0.211 0.000 1.215 146 P CA -0.132 63.065 63.100 0.161 0.000 0.780 146 P CB 1.151 32.919 31.700 0.114 0.000 0.898 147 W N 1.991 123.362 121.300 0.118 0.000 2.417 147 W HA 0.190 4.779 4.660 -0.118 0.000 0.332 147 W C 0.823 177.406 176.519 0.107 0.000 1.413 147 W CA 1.716 59.159 57.345 0.164 0.000 1.299 147 W CB -0.071 29.546 29.460 0.262 0.000 1.304 147 W HN 0.859 nan 8.180 nan 0.000 0.565 148 G N 3.057 111.505 108.800 -0.587 0.000 2.201 148 G HA2 -0.082 3.802 3.960 -0.126 0.000 0.212 148 G HA3 -0.082 3.802 3.960 -0.126 0.000 0.212 148 G C -0.286 174.439 174.900 -0.292 0.000 0.994 148 G CA -0.005 44.828 45.100 -0.447 0.000 0.644 148 G HN 1.054 nan 8.290 nan 0.000 0.508 149 A N -0.096 122.585 122.820 -0.233 0.000 2.346 149 A HA 0.892 5.137 4.320 -0.126 0.000 0.313 149 A C 0.592 178.051 177.584 -0.208 0.000 1.140 149 A CA 0.282 52.220 52.037 -0.165 0.000 0.826 149 A CB 1.036 19.995 19.000 -0.069 0.000 1.332 149 A HN 0.962 nan 8.150 nan 0.000 0.457 150 K N 0.096 120.402 120.400 -0.156 0.000 2.619 150 K HA 0.392 4.637 4.320 -0.126 0.000 0.201 150 K C -0.385 176.178 176.600 -0.061 0.000 1.090 150 K CA -0.074 56.122 56.287 -0.152 0.000 1.063 150 K CB 0.717 33.112 32.500 -0.175 0.000 0.810 150 K HN 0.589 nan 8.250 nan 0.000 0.506 151 E N 0.920 121.101 120.200 -0.032 0.000 2.314 151 E HA 0.271 4.546 4.350 -0.126 0.000 0.272 151 E C -1.158 175.457 176.600 0.026 0.000 0.884 151 E CA -0.951 55.449 56.400 0.001 0.000 0.753 151 E CB 1.937 31.632 29.700 -0.008 0.000 1.213 151 E HN 0.307 nan 8.360 nan 0.000 0.432 152 C N 3.953 123.282 119.300 0.048 0.000 2.651 152 C HA 0.289 4.673 4.460 -0.126 0.000 0.410 152 C C 1.133 176.152 174.990 0.049 0.000 1.372 152 C CA -0.300 58.758 59.018 0.067 0.000 1.707 152 C CB -0.773 27.019 27.740 0.087 0.000 2.501 152 C HN 0.626 nan 8.230 nan 0.000 0.598 153 R N 1.742 122.273 120.500 0.053 0.000 2.555 153 R HA 0.300 4.565 4.340 -0.126 0.000 0.312 153 R C 0.042 176.368 176.300 0.044 0.000 0.938 153 R CA 0.176 56.300 56.100 0.040 0.000 1.112 153 R CB 0.051 30.370 30.300 0.031 0.000 1.535 153 R HN 0.868 nan 8.270 nan 0.000 0.525 154 I N -2.937 117.669 120.570 0.060 0.000 2.892 154 I HA 0.804 4.899 4.170 -0.126 0.000 0.306 154 I C 0.158 176.315 176.117 0.066 0.000 1.078 154 I CA -1.293 60.041 61.300 0.057 0.000 1.032 154 I CB 2.171 40.209 38.000 0.065 0.000 1.229 154 I HN -0.111 nan 8.210 nan 0.000 0.435 155 G N 0.777 109.607 108.800 0.051 0.000 2.535 155 G HA2 0.443 4.328 3.960 -0.126 0.000 0.303 155 G HA3 0.443 4.328 3.960 -0.126 0.000 0.303 155 G C 0.555 175.492 174.900 0.063 0.000 1.237 155 G CA 0.040 45.175 45.100 0.058 0.000 0.986 155 G HN 0.831 nan 8.290 nan 0.000 0.494 156 T N -1.845 112.756 114.554 0.078 0.000 3.107 156 T HA 0.009 4.284 4.350 -0.126 0.000 0.249 156 T C 0.642 175.372 174.700 0.050 0.000 1.096 156 T CA -0.193 61.952 62.100 0.075 0.000 1.012 156 T CB -0.278 68.662 68.868 0.120 0.000 0.977 156 T HN 0.413 nan 8.240 nan 0.000 0.527 157 N N 3.577 122.295 118.700 0.030 0.000 3.044 157 N HA -0.085 4.580 4.740 -0.126 0.000 0.308 157 N C -2.452 173.089 175.510 0.052 0.000 1.097 157 N CA 0.479 53.540 53.050 0.018 0.000 0.828 157 N CB -0.459 38.028 38.487 -0.000 0.000 0.968 157 N HN 0.474 nan 8.380 nan 0.000 0.623 158 P HA 0.018 nan 4.420 nan 0.000 0.268 158 P C -0.129 177.315 177.300 0.240 0.000 1.204 158 P CA -0.396 62.803 63.100 0.165 0.000 0.768 158 P CB 0.838 32.673 31.700 0.225 0.000 0.842 159 L N 5.026 126.346 121.223 0.162 0.000 2.296 159 L HA 0.487 4.751 4.340 -0.126 0.000 0.286 159 L C -0.767 176.214 176.870 0.186 0.000 1.023 159 L CA -0.657 54.296 54.840 0.188 0.000 0.812 159 L CB 0.858 42.932 42.059 0.025 0.000 1.223 159 L HN 0.178 nan 8.230 nan 0.000 0.421 160 I N 5.521 126.235 120.570 0.239 0.000 2.433 160 I HA 0.546 4.640 4.170 -0.126 0.000 0.292 160 I C -0.764 175.445 176.117 0.155 0.000 1.001 160 I CA -0.403 60.992 61.300 0.159 0.000 1.119 160 I CB 2.078 40.140 38.000 0.104 0.000 1.289 160 I HN 0.248 nan 8.210 nan 0.000 0.438 161 V N 5.443 125.428 119.914 0.118 0.000 2.447 161 V HA 0.824 4.869 4.120 -0.126 0.000 0.292 161 V C -0.282 175.865 176.094 0.088 0.000 1.021 161 V CA -0.645 61.718 62.300 0.105 0.000 0.850 161 V CB 1.441 33.316 31.823 0.087 0.000 1.005 161 V HN 0.815 nan 8.190 nan 0.000 0.426 162 A N 6.391 129.254 122.820 0.072 0.000 2.342 162 A HA 0.938 5.182 4.320 -0.126 0.000 0.323 162 A C -0.883 176.708 177.584 0.012 0.000 1.125 162 A CA -0.547 51.515 52.037 0.041 0.000 0.785 162 A CB 1.080 20.090 19.000 0.017 0.000 1.221 162 A HN 0.591 nan 8.150 nan 0.000 0.463 163 I N 3.112 123.677 120.570 -0.008 0.000 2.441 163 I HA 0.355 4.449 4.170 -0.126 0.000 0.295 163 I C -2.080 173.990 176.117 -0.079 0.000 0.994 163 I CA -2.464 58.824 61.300 -0.021 0.000 1.144 163 I CB 1.688 39.692 38.000 0.006 0.000 1.314 163 I HN 0.409 nan 8.210 nan 0.000 0.445 164 P HA 0.044 nan 4.420 nan 0.000 0.228 164 P C -0.017 177.219 177.300 -0.106 0.000 1.748 164 P CA 0.033 63.062 63.100 -0.117 0.000 0.909 164 P CB -0.367 31.278 31.700 -0.092 0.000 1.882 165 S N -0.687 114.953 115.700 -0.100 0.000 2.693 165 S HA 0.513 4.908 4.470 -0.126 0.000 0.276 165 S C 0.102 174.639 174.600 -0.105 0.000 1.192 165 S CA -0.423 57.737 58.200 -0.067 0.000 0.994 165 S CB 0.576 63.772 63.200 -0.005 0.000 1.012 165 S HN 0.047 nan 8.310 nan 0.000 0.550 166 T N 3.350 117.860 114.554 -0.073 0.000 2.874 166 T HA 0.509 4.783 4.350 -0.126 0.000 0.321 166 T C -2.083 172.567 174.700 -0.082 0.000 1.075 166 T CA -0.819 61.228 62.100 -0.089 0.000 0.966 166 T CB 0.759 69.593 68.868 -0.058 0.000 1.001 166 T HN 0.642 nan 8.240 nan 0.000 0.476 167 P HA 0.432 nan 4.420 nan 0.000 0.277 167 P C -0.050 177.060 177.300 -0.317 0.000 1.271 167 P CA -0.758 62.178 63.100 -0.273 0.000 0.795 167 P CB 1.062 32.557 31.700 -0.341 0.000 1.101 168 I N 0.441 120.804 120.570 -0.346 0.000 2.741 168 I HA -0.026 4.069 4.170 -0.126 0.000 0.288 168 I C 1.048 177.101 176.117 -0.107 0.000 1.192 168 I CA 0.874 61.959 61.300 -0.358 0.000 1.426 168 I CB 0.004 37.488 38.000 -0.859 0.000 1.367 168 I HN 0.344 nan 8.210 nan 0.000 0.563 179 S N 1.009 116.809 115.700 0.165 0.000 2.592 179 S HA 0.309 4.704 4.470 -0.126 0.000 0.271 179 S C 0.679 175.350 174.600 0.118 0.000 1.326 179 S CA -0.389 57.889 58.200 0.131 0.000 1.024 179 S CB 0.638 63.966 63.200 0.213 0.000 0.921 179 S HN 0.612 nan 8.310 nan 0.000 0.527 180 Y N 2.203 122.592 120.300 0.148 0.000 2.241 180 Y HA 0.012 4.487 4.550 -0.125 0.000 0.286 180 Y C 2.159 178.118 175.900 0.098 0.000 1.166 180 Y CA 1.226 59.393 58.100 0.112 0.000 1.203 180 Y CB -0.894 37.625 38.460 0.098 0.000 0.977 180 Y HN 0.924 nan 8.280 nan 0.000 0.529 184 E N 1.191 121.429 120.200 0.063 0.000 2.051 184 E HA -0.171 4.104 4.350 -0.126 0.000 0.192 184 E C 1.893 178.512 176.600 0.031 0.000 0.991 184 E CA 2.052 58.484 56.400 0.053 0.000 0.799 184 E CB 0.218 29.961 29.700 0.071 0.000 0.748 184 E HN 0.252 nan 8.360 nan 0.000 0.449 185 V N 1.602 121.539 119.914 0.039 0.000 2.231 185 V HA -0.353 3.692 4.120 -0.126 0.000 0.250 185 V C 1.939 178.036 176.094 0.005 0.000 1.058 185 V CA 2.440 64.758 62.300 0.029 0.000 1.022 185 V CB -0.835 31.016 31.823 0.046 0.000 0.640 185 V HN 0.329 nan 8.190 nan 0.000 0.445 186 N N -0.428 118.261 118.700 -0.019 0.000 2.120 186 N HA -0.159 4.506 4.740 -0.126 0.000 0.188 186 N C 1.944 177.432 175.510 -0.037 0.000 1.024 186 N CA 1.329 54.352 53.050 -0.045 0.000 0.852 186 N CB -0.368 38.053 38.487 -0.110 0.000 1.003 186 N HN 0.372 nan 8.380 nan 0.000 0.424 187 R N 0.771 121.254 120.500 -0.029 0.000 2.083 187 R HA -0.087 4.177 4.340 -0.126 0.000 0.237 187 R C 1.855 178.151 176.300 -0.007 0.000 1.137 187 R CA 1.178 57.268 56.100 -0.017 0.000 0.951 187 R CB -0.383 29.916 30.300 -0.001 0.000 0.851 187 R HN 0.241 nan 8.270 nan 0.000 0.434 188 L N -0.009 121.214 121.223 0.001 0.000 2.056 188 L HA -0.098 4.166 4.340 -0.126 0.000 0.207 188 L C 2.497 179.367 176.870 -0.001 0.000 1.078 188 L CA 1.204 56.045 54.840 0.003 0.000 0.749 188 L CB -0.448 41.616 42.059 0.009 0.000 0.901 188 L HN 0.295 nan 8.230 nan 0.000 0.433 189 A N -0.122 122.695 122.820 -0.005 0.000 2.248 189 A HA 0.105 4.349 4.320 -0.126 0.000 0.210 189 A C 1.726 179.304 177.584 -0.010 0.000 1.174 189 A CA 0.792 52.825 52.037 -0.007 0.000 0.750 189 A CB -0.898 18.098 19.000 -0.007 0.000 0.780 189 A HN 0.558 nan 8.150 nan 0.000 0.478 190 G N -0.018 108.775 108.800 -0.012 0.000 2.283 190 G HA2 -0.316 3.569 3.960 -0.126 0.000 0.280 190 G HA3 -0.316 3.569 3.960 -0.126 0.000 0.280 190 G C 0.165 175.054 174.900 -0.019 0.000 1.029 190 G CA 0.672 45.764 45.100 -0.013 0.000 0.840 190 G HN 1.177 nan 8.290 nan 0.000 0.505 191 R N -1.594 118.889 120.500 -0.027 0.000 2.854 191 R HA 0.739 5.004 4.340 -0.126 0.000 0.271 191 R C -0.442 175.826 176.300 -0.054 0.000 0.996 191 R CA -1.134 54.946 56.100 -0.033 0.000 0.961 191 R CB 1.183 31.467 30.300 -0.027 0.000 1.182 191 R HN 0.044 nan 8.270 nan 0.000 0.479 192 Q N 1.620 121.388 119.800 -0.054 0.000 2.259 192 Q HA 0.298 4.563 4.340 -0.126 0.000 0.246 192 Q C 0.032 175.967 176.000 -0.109 0.000 0.920 192 Q CA -0.577 55.180 55.803 -0.076 0.000 0.895 192 Q CB 1.283 29.991 28.738 -0.050 0.000 1.220 192 Q HN 0.509 nan 8.270 nan 0.000 0.439 193 L N 3.927 125.036 121.223 -0.189 0.000 2.483 193 L HA 0.010 4.275 4.340 -0.126 0.000 0.276 193 L C -0.930 175.898 176.870 -0.070 0.000 1.213 193 L CA -1.025 53.640 54.840 -0.292 0.000 0.843 193 L CB -0.041 41.647 42.059 -0.619 0.000 1.107 193 L HN 0.452 nan 8.230 nan 0.000 0.487 194 P HA -0.061 nan 4.420 nan 0.000 0.223 194 P C -0.101 177.273 177.300 0.124 0.000 1.151 194 P CA 0.924 64.087 63.100 0.105 0.000 0.787 194 P CB 0.177 31.960 31.700 0.138 0.000 0.788 195 V N -4.623 115.424 119.914 0.221 0.000 3.087 195 V HA 0.470 4.515 4.120 -0.126 0.000 0.306 195 V C -1.129 175.081 176.094 0.194 0.000 1.187 195 V CA -1.409 60.988 62.300 0.162 0.000 0.999 195 V CB 1.607 33.489 31.823 0.099 0.000 1.049 195 V HN -0.334 nan 8.190 nan 0.000 0.431 196 D N 2.584 123.036 120.400 0.087 0.000 2.658 196 D HA 0.278 4.842 4.640 -0.126 0.000 0.230 196 D C 1.021 177.368 176.300 0.078 0.000 1.118 196 D CA 1.509 55.530 54.000 0.034 0.000 0.848 196 D CB 1.397 42.200 40.800 0.005 0.000 1.160 196 D HN 1.067 nan 8.370 nan 0.000 0.497 197 G N 1.169 109.998 108.800 0.049 0.000 3.079 197 G HA2 0.486 4.370 3.960 -0.126 0.000 0.233 197 G HA3 0.486 4.370 3.960 -0.126 0.000 0.233 197 G C 0.605 175.508 174.900 0.005 0.000 1.062 197 G CA 0.379 45.560 45.100 0.135 0.000 0.809 197 G HN 0.741 nan 8.290 nan 0.000 0.535 198 G N -0.781 107.963 108.800 -0.093 0.000 2.341 198 G HA2 0.438 4.323 3.960 -0.126 0.000 0.299 198 G HA3 0.438 4.323 3.960 -0.126 0.000 0.299 198 G C -1.871 172.892 174.900 -0.229 0.000 1.274 198 G CA -0.945 44.108 45.100 -0.079 0.000 0.853 198 G HN 0.027 nan 8.290 nan 0.000 0.493 199 F N 1.317 121.311 119.950 0.075 0.000 2.492 199 F HA 0.526 4.976 4.527 -0.129 0.000 0.327 199 F C 0.492 176.321 175.800 0.049 0.000 1.079 199 F CA -0.513 57.527 58.000 0.066 0.000 0.967 199 F CB 2.008 41.043 39.000 0.058 0.000 1.169 199 F HN 0.646 nan 8.300 nan 0.000 0.472 200 D N -0.396 120.128 120.400 0.208 0.000 2.478 200 D HA 0.087 4.652 4.640 -0.126 0.000 0.269 200 D C 0.417 176.791 176.300 0.125 0.000 1.232 200 D CA -0.346 53.731 54.000 0.129 0.000 1.059 200 D CB 0.426 41.277 40.800 0.085 0.000 1.104 200 D HN 0.380 nan 8.370 nan 0.000 0.566 201 D N -1.053 119.397 120.400 0.083 0.000 2.350 201 D HA -0.088 4.477 4.640 -0.126 0.000 0.216 201 D C 1.023 177.356 176.300 0.055 0.000 0.968 201 D CA 0.839 54.876 54.000 0.062 0.000 0.894 201 D CB 0.066 40.893 40.800 0.045 0.000 0.909 201 D HN 0.407 nan 8.370 nan 0.000 0.520 202 E N -0.725 119.515 120.200 0.066 0.000 2.400 202 E HA 0.198 4.473 4.350 -0.126 0.000 0.195 202 E C 1.488 178.129 176.600 0.068 0.000 1.012 202 E CA 0.560 56.994 56.400 0.057 0.000 0.875 202 E CB 0.370 30.104 29.700 0.055 0.000 0.859 202 E HN 0.233 nan 8.360 nan 0.000 0.498 203 G N 0.441 109.308 108.800 0.111 0.000 2.179 203 G HA2 -0.246 3.639 3.960 -0.126 0.000 0.220 203 G HA3 -0.246 3.639 3.960 -0.126 0.000 0.220 203 G C -0.164 174.917 174.900 0.302 0.000 0.990 203 G CA -0.101 45.076 45.100 0.128 0.000 0.646 203 G HN 0.316 nan 8.290 nan 0.000 0.517 204 N N 0.649 119.509 118.700 0.267 0.000 2.456 204 N HA 0.664 5.329 4.740 -0.126 0.000 0.296 204 N C 0.339 175.952 175.510 0.172 0.000 1.102 204 N CA -0.959 52.241 53.050 0.250 0.000 0.924 204 N CB 1.162 39.728 38.487 0.132 0.000 1.186 204 N HN -0.007 nan 8.380 nan 0.000 0.492 205 L N 0.919 122.159 121.223 0.028 0.000 2.529 205 L HA 0.142 4.406 4.340 -0.126 0.000 0.287 205 L C 0.856 177.686 176.870 -0.068 0.000 1.241 205 L CA 1.221 55.949 54.840 -0.186 0.000 0.857 205 L CB -0.156 41.834 42.059 -0.116 0.000 1.113 205 L HN 0.728 nan 8.230 nan 0.000 0.504 206 T N 2.063 116.562 114.554 -0.092 0.000 2.853 206 T HA 0.341 4.615 4.350 -0.126 0.000 0.311 206 T C 0.353 175.021 174.700 -0.054 0.000 1.307 206 T CA -0.642 61.434 62.100 -0.040 0.000 1.019 206 T CB 1.184 70.046 68.868 -0.009 0.000 1.264 206 T HN 0.674 nan 8.240 nan 0.000 0.497 207 K N 0.924 121.296 120.400 -0.046 0.000 2.358 207 K HA 0.218 4.462 4.320 -0.126 0.000 0.197 207 K C 0.116 176.658 176.600 -0.096 0.000 1.025 207 K CA -0.327 55.916 56.287 -0.075 0.000 1.104 207 K CB 0.480 32.948 32.500 -0.052 0.000 0.855 207 K HN 0.332 nan 8.250 nan 0.000 0.531 208 E N 1.987 122.150 120.200 -0.062 0.000 2.104 208 E HA 0.054 4.328 4.350 -0.126 0.000 0.278 208 E C -2.072 174.493 176.600 -0.059 0.000 1.127 208 E CA -2.383 53.987 56.400 -0.051 0.000 0.897 208 E CB 1.114 30.802 29.700 -0.020 0.000 1.043 208 E HN -0.039 nan 8.360 nan 0.000 0.410 209 P HA -0.174 nan 4.420 nan 0.000 0.212 209 P C 1.203 178.494 177.300 -0.014 0.000 1.178 209 P CA 1.775 64.828 63.100 -0.078 0.000 0.915 209 P CB 0.129 31.776 31.700 -0.088 0.000 0.788 210 G N -0.202 108.597 108.800 -0.002 0.000 2.599 210 G HA2 -0.330 3.555 3.960 -0.126 0.000 0.219 210 G HA3 -0.330 3.555 3.960 -0.126 0.000 0.219 210 G C 1.625 176.548 174.900 0.040 0.000 1.193 210 G CA 1.824 46.938 45.100 0.022 0.000 0.778 210 G HN 0.171 nan 8.290 nan 0.000 0.589 211 V N 1.397 121.331 119.914 0.033 0.000 2.282 211 V HA -0.258 3.787 4.120 -0.126 0.000 0.249 211 V C 2.819 178.958 176.094 0.075 0.000 1.057 211 V CA 2.008 64.337 62.300 0.049 0.000 1.032 211 V CB -0.585 31.265 31.823 0.044 0.000 0.645 211 V HN 0.457 nan 8.190 nan 0.000 0.447 212 I N -0.187 120.426 120.570 0.073 0.000 2.226 212 I HA -0.239 3.856 4.170 -0.126 0.000 0.245 212 I C 2.592 178.817 176.117 0.179 0.000 1.100 212 I CA 1.708 63.073 61.300 0.107 0.000 1.374 212 I CB -0.527 37.505 38.000 0.053 0.000 1.057 212 I HN 0.364 nan 8.210 nan 0.000 0.413 213 E N 0.634 120.937 120.200 0.171 0.000 2.153 213 E HA -0.236 4.039 4.350 -0.126 0.000 0.194 213 E C 2.150 178.843 176.600 0.154 0.000 0.988 213 E CA 0.844 57.386 56.400 0.237 0.000 0.811 213 E CB 0.021 29.820 29.700 0.165 0.000 0.746 213 E HN 0.254 nan 8.360 nan 0.000 0.466 214 K N 1.353 121.818 120.400 0.107 0.000 2.044 214 K HA -0.097 4.148 4.320 -0.126 0.000 0.204 214 K C 1.568 178.214 176.600 0.077 0.000 1.049 214 K CA 1.457 57.788 56.287 0.072 0.000 0.945 214 K CB -0.054 32.478 32.500 0.055 0.000 0.724 214 K HN 0.150 nan 8.250 nan 0.000 0.440 215 N N 0.340 119.099 118.700 0.098 0.000 2.412 215 N HA -0.044 4.621 4.740 -0.126 0.000 0.184 215 N C 0.038 175.623 175.510 0.125 0.000 1.101 215 N CA 0.176 53.282 53.050 0.095 0.000 0.881 215 N CB 0.135 38.677 38.487 0.093 0.000 0.969 215 N HN 0.032 nan 8.380 nan 0.000 0.459 216 R N -0.805 119.808 120.500 0.188 0.000 3.994 216 R HA -0.180 4.085 4.340 -0.126 0.000 0.403 216 R C -0.609 175.853 176.300 0.270 0.000 1.126 216 R CA 0.680 56.948 56.100 0.281 0.000 1.143 216 R CB -2.278 28.122 30.300 0.167 0.000 1.695 216 R HN 0.531 nan 8.270 nan 0.000 0.555 217 R N 1.187 121.815 120.500 0.213 0.000 4.556 217 R HA 0.162 4.427 4.340 -0.126 0.000 0.197 217 R C 0.556 177.011 176.300 0.258 0.000 1.791 217 R CA -0.333 55.902 56.100 0.224 0.000 1.526 217 R CB -0.232 30.201 30.300 0.223 0.000 1.410 217 R HN 0.043 nan 8.270 nan 0.000 0.826 218 I N 1.586 122.261 120.570 0.174 0.000 2.648 218 I HA -0.032 4.062 4.170 -0.126 0.000 0.284 218 I C -0.184 176.005 176.117 0.120 0.000 1.153 218 I CA -0.387 60.934 61.300 0.035 0.000 1.426 218 I CB 0.455 38.298 38.000 -0.262 0.000 1.381 218 I HN 0.209 nan 8.210 nan 0.000 0.571 219 L N 10.205 131.479 121.223 0.084 0.000 2.331 219 L HA 0.530 4.795 4.340 -0.126 0.000 0.278 219 L C -2.200 174.673 176.870 0.004 0.000 1.106 219 L CA -1.098 53.800 54.840 0.096 0.000 0.824 219 L CB 0.226 42.254 42.059 -0.051 0.000 1.142 219 L HN 0.553 nan 8.230 nan 0.000 0.443 223 Y N -1.356 118.560 120.300 -0.639 0.000 2.836 223 Y HA -0.421 4.053 4.550 -0.127 0.000 0.470 223 Y C 2.236 177.649 175.900 -0.811 0.000 1.158 223 Y CA 2.432 59.986 58.100 -0.910 0.000 2.671 223 Y CB -1.467 36.049 38.460 -1.574 0.000 1.183 223 Y HN 0.537 nan 8.280 nan 0.000 0.621 224 W N 1.005 121.857 121.300 -0.746 0.000 2.678 224 W HA 0.253 4.837 4.660 -0.127 0.000 0.256 224 W C 1.593 177.999 176.519 -0.189 0.000 1.280 224 W CA 0.876 57.913 57.345 -0.513 0.000 1.345 224 W CB -0.466 28.633 29.460 -0.603 0.000 1.118 224 W HN 0.114 nan 8.180 nan 0.000 0.629 225 K N 0.872 121.077 120.400 -0.325 0.000 2.021 225 K HA 0.051 4.295 4.320 -0.126 0.000 0.205 225 K C 2.579 179.113 176.600 -0.110 0.000 1.047 225 K CA 1.389 57.587 56.287 -0.148 0.000 0.943 225 K CB -0.865 31.496 32.500 -0.231 0.000 0.725 225 K HN 0.294 nan 8.250 nan 0.000 0.439 226 G N 0.858 109.559 108.800 -0.165 0.000 2.422 226 G HA2 -0.277 3.607 3.960 -0.126 0.000 0.218 226 G HA3 -0.277 3.607 3.960 -0.126 0.000 0.218 226 G C 1.550 176.426 174.900 -0.039 0.000 1.146 226 G CA 1.076 46.108 45.100 -0.113 0.000 0.769 226 G HN 0.301 nan 8.290 nan 0.000 0.547 227 S N 0.434 116.143 115.700 0.014 0.000 2.353 227 S HA 0.106 4.500 4.470 -0.126 0.000 0.222 227 S C 1.750 176.396 174.600 0.078 0.000 1.035 227 S CA 1.338 59.599 58.200 0.102 0.000 1.025 227 S CB -0.859 62.487 63.200 0.244 0.000 0.902 227 S HN 0.555 nan 8.310 nan 0.000 0.440 231 I N 3.372 123.932 120.570 -0.017 0.000 2.142 231 I HA -0.147 3.948 4.170 -0.126 0.000 0.240 231 I C 2.440 178.546 176.117 -0.019 0.000 1.078 231 I CA 2.075 63.374 61.300 -0.001 0.000 1.343 231 I CB -0.419 37.594 38.000 0.023 0.000 1.046 231 I HN 0.473 nan 8.210 nan 0.000 0.405 232 V N -0.858 119.029 119.914 -0.046 0.000 2.427 232 V HA -0.207 3.837 4.120 -0.126 0.000 0.248 232 V C 2.300 178.341 176.094 -0.088 0.000 1.051 232 V CA 1.336 63.602 62.300 -0.056 0.000 1.048 232 V CB -1.022 30.758 31.823 -0.072 0.000 0.666 232 V HN 0.342 nan 8.190 nan 0.000 0.456 233 L N 0.526 121.627 121.223 -0.202 0.000 2.042 233 L HA -0.096 4.168 4.340 -0.126 0.000 0.210 233 L C 1.753 178.652 176.870 0.047 0.000 1.076 233 L CA 1.719 56.356 54.840 -0.338 0.000 0.749 233 L CB -0.686 41.011 42.059 -0.604 0.000 0.893 233 L HN 0.490 nan 8.230 nan 0.000 0.432 237 A N 0.772 123.737 122.820 0.242 0.000 1.940 237 A HA -0.187 4.058 4.320 -0.126 0.000 0.219 237 A C 2.119 179.718 177.584 0.026 0.000 1.176 237 A CA 2.957 55.043 52.037 0.081 0.000 0.631 237 A CB -0.934 18.120 19.000 0.090 0.000 0.814 237 A HN 0.472 nan 8.150 nan 0.000 0.446 238 T N 0.198 114.780 114.554 0.048 0.000 2.732 238 T HA -0.023 4.251 4.350 -0.126 0.000 0.261 238 T C 1.858 176.574 174.700 0.027 0.000 1.040 238 T CA 1.377 63.493 62.100 0.026 0.000 1.145 238 T CB -0.353 68.531 68.868 0.027 0.000 0.866 238 T HN 0.362 nan 8.240 nan 0.000 0.427 239 L N 0.621 121.868 121.223 0.039 0.000 1.976 239 L HA -0.048 4.217 4.340 -0.126 0.000 0.209 239 L C 2.552 179.441 176.870 0.030 0.000 1.071 239 L CA 1.289 56.150 54.840 0.035 0.000 0.746 239 L CB -0.702 41.382 42.059 0.042 0.000 0.890 239 L HN 0.234 nan 8.230 nan 0.000 0.432 240 L N -0.347 120.897 121.223 0.034 0.000 2.079 240 L HA -0.196 4.069 4.340 -0.126 0.000 0.210 240 L C 2.583 179.467 176.870 0.022 0.000 1.081 240 L CA 1.663 56.519 54.840 0.026 0.000 0.752 240 L CB -0.666 41.404 42.059 0.018 0.000 0.896 240 L HN 0.429 nan 8.230 nan 0.000 0.433 241 S N -2.508 113.201 115.700 0.016 0.000 2.556 241 S HA -0.044 4.351 4.470 -0.126 0.000 0.216 241 S C 0.824 175.438 174.600 0.023 0.000 0.970 241 S CA 0.119 58.334 58.200 0.025 0.000 0.912 241 S CB -0.013 63.195 63.200 0.014 0.000 0.790 241 S HN 0.455 nan 8.310 nan 0.000 0.504 242 D N 1.027 121.438 120.400 0.018 0.000 2.686 242 D HA -0.102 4.462 4.640 -0.126 0.000 0.235 242 D C 0.329 176.638 176.300 0.015 0.000 1.160 242 D CA 1.088 55.097 54.000 0.015 0.000 0.645 242 D CB -1.349 39.459 40.800 0.012 0.000 1.039 242 D HN 0.650 nan 8.370 nan 0.000 0.423 243 G N -0.989 107.818 108.800 0.013 0.000 2.990 243 G HA2 0.770 4.655 3.960 -0.126 0.000 0.208 243 G HA3 0.770 4.655 3.960 -0.126 0.000 0.208 243 G C -0.593 174.310 174.900 0.005 0.000 1.334 243 G CA 0.019 45.125 45.100 0.011 0.000 1.024 243 G HN 0.587 nan 8.290 nan 0.000 0.574 244 A N -0.188 122.631 122.820 -0.001 0.000 2.309 244 A HA 0.659 4.904 4.320 -0.126 0.000 0.298 244 A C 0.719 178.294 177.584 -0.016 0.000 1.165 244 A CA 0.235 52.266 52.037 -0.010 0.000 0.821 244 A CB 0.550 19.540 19.000 -0.018 0.000 1.102 244 A HN 1.463 nan 8.150 nan 0.000 0.500 245 S N 1.332 117.025 115.700 -0.012 0.000 2.686 245 S HA 0.387 4.782 4.470 -0.126 0.000 0.270 245 S C 1.167 175.756 174.600 -0.018 0.000 1.194 245 S CA -0.036 58.160 58.200 -0.008 0.000 0.990 245 S CB 0.532 63.733 63.200 0.002 0.000 1.029 245 S HN 0.662 nan 8.310 nan 0.000 0.560 246 V N 1.402 121.309 119.914 -0.011 0.000 2.255 246 V HA -0.196 3.849 4.120 -0.126 0.000 0.247 246 V C 3.074 179.157 176.094 -0.017 0.000 1.051 246 V CA 2.478 64.770 62.300 -0.014 0.000 1.018 246 V CB -1.914 29.910 31.823 0.001 0.000 0.641 246 V HN 0.998 nan 8.190 nan 0.000 0.445 247 A N -0.463 122.352 122.820 -0.008 0.000 1.892 247 A HA -0.339 3.906 4.320 -0.126 0.000 0.218 247 A C 2.282 179.854 177.584 -0.021 0.000 1.188 247 A CA 2.389 54.421 52.037 -0.010 0.000 0.631 247 A CB -0.629 18.369 19.000 -0.002 0.000 0.822 247 A HN 0.664 nan 8.150 nan 0.000 0.447 248 E N -0.458 119.728 120.200 -0.023 0.000 2.031 248 E HA -0.150 4.125 4.350 -0.126 0.000 0.193 248 E C 1.894 178.459 176.600 -0.058 0.000 0.994 248 E CA 1.622 58.004 56.400 -0.031 0.000 0.800 248 E CB -0.166 29.521 29.700 -0.023 0.000 0.752 248 E HN 0.312 nan 8.360 nan 0.000 0.447 249 V N 0.711 120.580 119.914 -0.075 0.000 2.407 249 V HA -0.241 3.804 4.120 -0.126 0.000 0.248 249 V C 2.312 178.324 176.094 -0.137 0.000 1.055 249 V CA 2.166 64.386 62.300 -0.133 0.000 1.049 249 V CB -0.665 31.082 31.823 -0.127 0.000 0.662 249 V HN 0.394 nan 8.190 nan 0.000 0.455 250 T N -0.733 113.772 114.554 -0.081 0.000 2.904 250 T HA -0.146 4.128 4.350 -0.126 0.000 0.267 250 T C 1.804 176.472 174.700 -0.053 0.000 1.059 250 T CA 1.203 63.266 62.100 -0.062 0.000 1.137 250 T CB -0.108 68.742 68.868 -0.030 0.000 0.879 250 T HN 0.564 nan 8.240 nan 0.000 0.467 251 Q N 0.091 119.863 119.800 -0.046 0.000 2.349 251 Q HA 0.045 4.309 4.340 -0.126 0.000 0.209 251 Q C 1.314 177.294 176.000 -0.032 0.000 0.920 251 Q CA 0.673 56.457 55.803 -0.032 0.000 0.901 251 Q CB 0.260 28.986 28.738 -0.019 0.000 1.021 251 Q HN 0.377 nan 8.270 nan 0.000 0.519 252 D N 0.436 120.809 120.400 -0.044 0.000 2.327 252 D HA 0.054 4.618 4.640 -0.126 0.000 0.205 252 D C 0.036 176.310 176.300 -0.043 0.000 0.989 252 D CA 0.447 54.428 54.000 -0.032 0.000 0.873 252 D CB 0.184 40.971 40.800 -0.023 0.000 0.955 252 D HN 0.152 nan 8.370 nan 0.000 0.515 253 N N -0.508 118.118 118.700 -0.124 0.000 2.472 253 N HA 0.177 4.841 4.740 -0.126 0.000 0.289 253 N C 0.763 176.194 175.510 -0.132 0.000 1.156 253 N CA -0.194 52.724 53.050 -0.220 0.000 0.940 253 N CB 1.728 39.779 38.487 -0.726 0.000 1.200 253 N HN -0.148 nan 8.380 nan 0.000 0.511 254 S N -0.662 115.062 115.700 0.040 0.000 2.527 254 S HA 0.023 4.417 4.470 -0.126 0.000 0.222 254 S C 0.172 174.826 174.600 0.089 0.000 0.985 254 S CA 0.626 58.888 58.200 0.104 0.000 0.921 254 S CB 0.121 63.429 63.200 0.180 0.000 0.772 254 S HN 0.647 nan 8.310 nan 0.000 0.529 255 D N 0.240 120.647 120.400 0.012 0.000 2.738 255 D HA 0.147 4.712 4.640 -0.126 0.000 0.308 255 D C -1.750 174.458 176.300 -0.153 0.000 1.311 255 D CA -0.591 53.431 54.000 0.035 0.000 0.799 255 D CB 1.047 41.982 40.800 0.225 0.000 1.332 255 D HN 0.129 nan 8.370 nan 0.000 0.441 256 E N 1.350 121.554 120.200 0.006 0.000 1.881 256 E HA 0.269 4.544 4.350 -0.126 0.000 0.264 256 E C -1.161 175.505 176.600 0.111 0.000 1.243 256 E CA 0.033 56.434 56.400 0.002 0.000 0.965 256 E CB -0.450 29.308 29.700 0.097 0.000 1.055 256 E HN 0.337 nan 8.360 nan 0.000 0.412 257 Y N -0.032 120.296 120.300 0.048 0.000 2.624 257 Y HA 0.529 5.004 4.550 -0.125 0.000 0.334 257 Y C 0.433 176.350 175.900 0.028 0.000 1.155 257 Y CA -0.913 57.216 58.100 0.048 0.000 1.046 257 Y CB 0.721 39.208 38.460 0.045 0.000 1.316 257 Y HN 0.233 nan 8.280 nan 0.000 0.457 258 G N 1.307 110.257 108.800 0.251 0.000 2.182 258 G HA2 -0.255 3.629 3.960 -0.126 0.000 0.248 258 G HA3 -0.255 3.629 3.960 -0.126 0.000 0.248 258 G C -0.086 174.833 174.900 0.033 0.000 1.042 258 G CA 0.185 45.374 45.100 0.148 0.000 0.775 258 G HN 1.209 nan 8.290 nan 0.000 0.501 259 I N -2.337 118.236 120.570 0.005 0.000 3.156 259 I HA 0.786 4.881 4.170 -0.126 0.000 0.306 259 I C 0.442 176.514 176.117 -0.074 0.000 1.048 259 I CA -0.766 60.498 61.300 -0.059 0.000 1.207 259 I CB 1.308 39.241 38.000 -0.112 0.000 1.456 259 I HN 0.036 nan 8.210 nan 0.000 0.616 260 S N 1.336 116.967 115.700 -0.114 0.000 2.501 260 S HA 0.522 4.917 4.470 -0.126 0.000 0.301 260 S C -0.764 173.680 174.600 -0.259 0.000 1.096 260 S CA -0.723 57.400 58.200 -0.128 0.000 1.063 260 S CB 1.606 64.760 63.200 -0.076 0.000 1.042 260 S HN 0.628 nan 8.310 nan 0.000 0.494 261 Q N 1.599 121.211 119.800 -0.313 0.000 2.389 261 Q HA 0.577 4.841 4.340 -0.126 0.000 0.277 261 Q C -1.377 174.204 176.000 -0.698 0.000 1.082 261 Q CA -0.869 54.574 55.803 -0.601 0.000 0.810 261 Q CB 1.936 30.290 28.738 -0.641 0.000 1.374 261 Q HN 0.402 nan 8.270 nan 0.000 0.422 262 I N 1.917 121.840 120.570 -1.080 0.000 2.433 262 I HA 0.473 4.567 4.170 -0.126 0.000 0.292 262 I C -1.033 174.453 176.117 -1.052 0.000 1.001 262 I CA -0.618 60.051 61.300 -1.051 0.000 1.119 262 I CB 1.078 38.098 38.000 -1.634 0.000 1.289 262 I HN 0.586 nan 8.210 nan 0.000 0.438 263 F N 6.437 126.207 119.950 -0.300 0.000 2.499 263 F HA 0.575 5.034 4.527 -0.113 0.000 0.333 263 F C 0.088 175.800 175.800 -0.147 0.000 1.138 263 F CA -0.462 57.433 58.000 -0.176 0.000 0.945 263 F CB 1.541 40.438 39.000 -0.172 0.000 1.181 263 F HN 0.126 nan 8.300 nan 0.000 0.435 264 I N 2.749 123.356 120.570 0.062 0.000 2.608 264 I HA 0.820 4.914 4.170 -0.126 0.000 0.295 264 I C -0.662 175.504 176.117 0.082 0.000 1.049 264 I CA -0.984 60.350 61.300 0.056 0.000 1.063 264 I CB 2.158 40.193 38.000 0.058 0.000 1.248 264 I HN 0.664 nan 8.210 nan 0.000 0.424 265 A N 7.072 129.936 122.820 0.074 0.000 2.422 265 A HA 0.899 5.144 4.320 -0.126 0.000 0.302 265 A C -1.035 176.647 177.584 0.163 0.000 1.041 265 A CA -0.453 51.644 52.037 0.099 0.000 0.708 265 A CB 1.333 20.328 19.000 -0.008 0.000 1.257 265 A HN 0.630 nan 8.150 nan 0.000 0.414 266 I N 1.159 121.860 120.570 0.217 0.000 2.498 266 I HA 0.335 4.430 4.170 -0.126 0.000 0.290 266 I C 0.020 176.247 176.117 0.183 0.000 1.032 266 I CA -0.491 60.920 61.300 0.185 0.000 1.073 266 I CB 2.094 40.159 38.000 0.108 0.000 1.251 266 I HN 0.851 nan 8.210 nan 0.000 0.426 267 E N 3.910 124.181 120.200 0.120 0.000 2.360 267 E HA 0.223 4.497 4.350 -0.126 0.000 0.269 267 E C -0.290 176.225 176.600 -0.141 0.000 1.022 267 E CA -0.175 56.137 56.400 -0.147 0.000 0.887 267 E CB 1.418 31.076 29.700 -0.071 0.000 0.990 267 E HN 0.493 nan 8.360 nan 0.000 0.426 268 V N 3.832 123.607 119.914 -0.232 0.000 2.721 268 V HA -0.092 3.953 4.120 -0.126 0.000 0.236 268 V C 1.139 177.156 176.094 -0.128 0.000 1.116 268 V CA 0.646 62.862 62.300 -0.141 0.000 1.148 268 V CB -0.192 31.554 31.823 -0.129 0.000 0.886 268 V HN 0.709 nan 8.190 nan 0.000 0.490 269 D N 0.775 121.077 120.400 -0.165 0.000 2.322 269 D HA -0.199 4.365 4.640 -0.126 0.000 0.210 269 D C 1.806 178.053 176.300 -0.089 0.000 0.983 269 D CA 1.189 55.117 54.000 -0.121 0.000 0.902 269 D CB -0.119 40.602 40.800 -0.133 0.000 0.905 269 D HN 0.422 nan 8.370 nan 0.000 0.483 270 K N -0.472 119.875 120.400 -0.088 0.000 2.379 270 K HA 0.180 4.425 4.320 -0.126 0.000 0.194 270 K C 1.801 178.377 176.600 -0.041 0.000 1.031 270 K CA -0.027 56.226 56.287 -0.057 0.000 1.037 270 K CB 0.576 33.047 32.500 -0.048 0.000 0.824 270 K HN 0.129 nan 8.250 nan 0.000 0.516 271 L N 0.102 121.299 121.223 -0.044 0.000 2.470 271 L HA 0.305 4.570 4.340 -0.126 0.000 0.219 271 L C 0.663 177.516 176.870 -0.030 0.000 1.071 271 L CA 0.146 54.968 54.840 -0.029 0.000 0.850 271 L CB 0.637 42.682 42.059 -0.024 0.000 1.040 271 L HN 0.056 nan 8.230 nan 0.000 0.475 272 I N -0.619 119.928 120.570 -0.039 0.000 2.686 272 I HA 0.241 4.335 4.170 -0.126 0.000 0.295 272 I C -1.094 174.999 176.117 -0.039 0.000 1.114 272 I CA -0.804 60.475 61.300 -0.035 0.000 1.038 272 I CB 2.374 40.353 38.000 -0.034 0.000 1.238 272 I HN -0.115 nan 8.210 nan 0.000 0.420 273 D N 4.371 124.752 120.400 -0.033 0.000 2.423 273 D HA 0.177 4.741 4.640 -0.126 0.000 0.238 273 D C 1.246 177.524 176.300 -0.036 0.000 1.142 273 D CA 1.017 54.997 54.000 -0.033 0.000 0.884 273 D CB 1.745 42.529 40.800 -0.026 0.000 1.199 273 D HN 0.664 nan 8.370 nan 0.000 0.438 274 G N 2.684 111.462 108.800 -0.037 0.000 2.545 274 G HA2 -0.198 3.687 3.960 -0.126 0.000 0.217 274 G HA3 -0.198 3.687 3.960 -0.126 0.000 0.217 274 G C -0.800 174.081 174.900 -0.032 0.000 1.218 274 G CA 0.734 45.811 45.100 -0.038 0.000 0.787 274 G HN 0.543 nan 8.290 nan 0.000 0.571 275 P HA -0.025 nan 4.420 nan 0.000 0.216 275 P C 2.061 179.347 177.300 -0.023 0.000 1.150 275 P CA 1.811 64.898 63.100 -0.023 0.000 0.837 275 P CB -0.208 31.480 31.700 -0.020 0.000 0.786 276 T N -0.731 113.809 114.554 -0.024 0.000 2.746 276 T HA -0.164 4.111 4.350 -0.126 0.000 0.267 276 T C 1.860 176.545 174.700 -0.025 0.000 1.039 276 T CA 1.079 63.165 62.100 -0.024 0.000 1.142 276 T CB -0.471 68.383 68.868 -0.024 0.000 0.866 276 T HN 0.149 nan 8.240 nan 0.000 0.444 277 R N 1.153 121.635 120.500 -0.029 0.000 2.080 277 R HA -0.163 4.101 4.340 -0.126 0.000 0.236 277 R C 1.798 178.081 176.300 -0.027 0.000 1.137 277 R CA 2.060 58.141 56.100 -0.032 0.000 0.943 277 R CB -0.378 29.897 30.300 -0.041 0.000 0.846 277 R HN 0.261 nan 8.270 nan 0.000 0.431 278 D N 0.329 120.713 120.400 -0.026 0.000 2.117 278 D HA -0.129 4.435 4.640 -0.126 0.000 0.197 278 D C 1.772 178.063 176.300 -0.014 0.000 0.987 278 D CA 1.591 55.578 54.000 -0.021 0.000 0.829 278 D CB -0.337 40.450 40.800 -0.021 0.000 0.961 278 D HN 0.424 nan 8.370 nan 0.000 0.460 279 A N 1.187 123.998 122.820 -0.016 0.000 1.855 279 A HA -0.190 4.054 4.320 -0.126 0.000 0.215 279 A C 2.060 179.635 177.584 -0.015 0.000 1.191 279 A CA 1.479 53.508 52.037 -0.014 0.000 0.613 279 A CB -0.421 18.569 19.000 -0.016 0.000 0.829 279 A HN 0.116 nan 8.150 nan 0.000 0.442 280 K N -0.938 119.450 120.400 -0.020 0.000 2.103 280 K HA -0.094 4.150 4.320 -0.126 0.000 0.207 280 K C 1.672 178.262 176.600 -0.017 0.000 1.048 280 K CA 1.153 57.425 56.287 -0.024 0.000 0.930 280 K CB -0.285 32.199 32.500 -0.027 0.000 0.716 280 K HN 0.282 nan 8.250 nan 0.000 0.444 281 L N 0.885 122.102 121.223 -0.010 0.000 2.217 281 L HA -0.104 4.161 4.340 -0.126 0.000 0.211 281 L C 2.312 179.192 176.870 0.016 0.000 1.107 281 L CA 1.554 56.396 54.840 0.002 0.000 0.783 281 L CB -0.480 41.578 42.059 -0.001 0.000 0.919 281 L HN 0.099 nan 8.230 nan 0.000 0.442 282 Q N -0.478 119.328 119.800 0.011 0.000 2.187 282 Q HA -0.141 4.123 4.340 -0.126 0.000 0.199 282 Q C 2.404 178.420 176.000 0.026 0.000 0.957 282 Q CA 1.310 57.126 55.803 0.022 0.000 0.857 282 Q CB -0.074 28.672 28.738 0.014 0.000 0.929 282 Q HN 0.325 nan 8.270 nan 0.000 0.453 283 R N -0.545 119.961 120.500 0.010 0.000 2.092 283 R HA 0.019 4.283 4.340 -0.126 0.000 0.231 283 R C 0.571 176.886 176.300 0.025 0.000 1.119 283 R CA 0.424 56.527 56.100 0.005 0.000 0.970 283 R CB -0.165 30.114 30.300 -0.035 0.000 0.864 283 R HN 0.245 nan 8.270 nan 0.000 0.440 287 Y N 2.013 122.306 120.300 -0.012 0.000 2.333 287 Y HA -0.147 4.325 4.550 -0.129 0.000 0.290 287 Y C 1.994 177.882 175.900 -0.019 0.000 1.144 287 Y CA 1.293 59.385 58.100 -0.013 0.000 1.228 287 Y CB 0.376 38.829 38.460 -0.013 0.000 0.985 287 Y HN -0.140 nan 8.280 nan 0.000 0.542 288 V N -0.679 119.262 119.914 0.045 0.000 2.300 288 V HA -0.257 3.788 4.120 -0.126 0.000 0.241 288 V C 2.430 178.484 176.094 -0.067 0.000 1.034 288 V CA 2.203 64.478 62.300 -0.042 0.000 1.021 288 V CB -1.088 30.720 31.823 -0.026 0.000 0.662 288 V HN 0.562 nan 8.190 nan 0.000 0.458 289 T N -0.487 114.044 114.554 -0.037 0.000 2.929 289 T HA -0.153 4.122 4.350 -0.126 0.000 0.271 289 T C 1.602 176.279 174.700 -0.039 0.000 1.085 289 T CA 1.525 63.604 62.100 -0.035 0.000 1.125 289 T CB -0.516 68.344 68.868 -0.013 0.000 0.874 289 T HN 0.572 nan 8.240 nan 0.000 0.494 290 S N 0.653 116.326 115.700 -0.044 0.000 2.634 290 S HA 0.624 5.018 4.470 -0.126 0.000 0.221 290 S C 0.808 175.352 174.600 -0.093 0.000 0.952 290 S CA -0.403 57.768 58.200 -0.049 0.000 0.930 290 S CB -0.402 62.786 63.200 -0.020 0.000 0.780 290 S HN 0.753 nan 8.310 nan 0.000 0.498 291 A N 1.624 124.370 122.820 -0.123 0.000 2.371 291 A HA 0.390 4.635 4.320 -0.126 0.000 0.257 291 A C 0.295 177.821 177.584 -0.097 0.000 1.089 291 A CA -0.513 51.434 52.037 -0.150 0.000 0.794 291 A CB 0.047 18.946 19.000 -0.168 0.000 1.029 291 A HN 0.621 nan 8.150 nan 0.000 0.488 292 E N 1.448 121.594 120.200 -0.090 0.000 2.417 292 E HA 0.078 4.353 4.350 -0.126 0.000 0.261 292 E C -0.059 176.508 176.600 -0.054 0.000 1.000 292 E CA 0.082 56.446 56.400 -0.061 0.000 0.919 292 E CB 0.291 29.959 29.700 -0.054 0.000 0.955 292 E HN 0.552 nan 8.360 nan 0.000 0.455 293 R N 2.878 123.352 120.500 -0.043 0.000 2.531 293 R HA 0.238 4.503 4.340 -0.126 0.000 0.273 293 R C 0.819 177.101 176.300 -0.031 0.000 1.070 293 R CA 0.201 56.278 56.100 -0.037 0.000 1.112 293 R CB 0.882 31.163 30.300 -0.031 0.000 1.049 293 R HN 0.677 nan 8.270 nan 0.000 0.508 294 A N 1.256 124.058 122.820 -0.029 0.000 1.930 294 A HA -0.080 4.165 4.320 -0.126 0.000 0.215 294 A C 0.496 178.068 177.584 -0.019 0.000 1.176 294 A CA 1.103 53.126 52.037 -0.023 0.000 0.632 294 A CB 0.054 19.041 19.000 -0.022 0.000 0.819 294 A HN 0.667 nan 8.150 nan 0.000 0.445 295 D N -0.741 119.648 120.400 -0.019 0.000 2.471 295 D HA 0.231 4.795 4.640 -0.126 0.000 0.245 295 D C 0.179 176.469 176.300 -0.016 0.000 1.116 295 D CA -0.371 53.620 54.000 -0.015 0.000 0.853 295 D CB 1.038 41.831 40.800 -0.013 0.000 1.123 295 D HN 0.034 nan 8.370 nan 0.000 0.540 296 E N 2.256 122.447 120.200 -0.014 0.000 2.187 296 E HA -0.166 4.108 4.350 -0.126 0.000 0.199 296 E C 0.680 177.272 176.600 -0.012 0.000 1.004 296 E CA 1.008 57.400 56.400 -0.014 0.000 0.813 296 E CB 0.185 29.878 29.700 -0.012 0.000 0.736 296 E HN 0.496 nan 8.360 nan 0.000 0.468 297 N N 0.573 119.266 118.700 -0.011 0.000 2.280 297 N HA -0.023 4.642 4.740 -0.126 0.000 0.192 297 N C -0.100 175.404 175.510 -0.010 0.000 1.109 297 N CA 0.143 53.187 53.050 -0.009 0.000 0.855 297 N CB 0.461 38.944 38.487 -0.007 0.000 0.974 297 N HN 0.058 nan 8.380 nan 0.000 0.482 298 Q N 0.922 120.714 119.800 -0.013 0.000 2.466 298 Q HA 0.498 4.762 4.340 -0.126 0.000 0.242 298 Q C -0.670 175.318 176.000 -0.019 0.000 1.046 298 Q CA -0.337 55.457 55.803 -0.015 0.000 0.841 298 Q CB 0.961 29.690 28.738 -0.016 0.000 1.193 298 Q HN 0.217 nan 8.270 nan 0.000 0.508 299 A N 3.421 126.231 122.820 -0.017 0.000 2.520 299 A HA 0.193 4.438 4.320 -0.126 0.000 0.235 299 A C -0.128 177.439 177.584 -0.028 0.000 1.065 299 A CA -0.262 51.763 52.037 -0.020 0.000 0.764 299 A CB 0.232 19.224 19.000 -0.013 0.000 1.002 299 A HN 0.676 nan 8.150 nan 0.000 0.502 300 I N 2.102 122.650 120.570 -0.036 0.000 2.452 300 I HA 0.150 4.244 4.170 -0.126 0.000 0.287 300 I C 1.016 177.100 176.117 -0.056 0.000 1.079 300 I CA 0.531 61.802 61.300 -0.048 0.000 1.387 300 I CB -0.118 37.847 38.000 -0.057 0.000 1.404 300 I HN 0.675 nan 8.210 nan 0.000 0.522 301 R N 5.322 125.785 120.500 -0.062 0.000 2.459 301 R HA 0.632 4.897 4.340 -0.126 0.000 0.281 301 R C -0.599 175.626 176.300 -0.126 0.000 1.050 301 R CA -0.694 55.359 56.100 -0.078 0.000 1.055 301 R CB 1.314 31.577 30.300 -0.062 0.000 1.045 301 R HN 0.479 nan 8.270 nan 0.000 0.495 302 L N 3.731 124.828 121.223 -0.209 0.000 2.331 302 L HA 0.463 4.727 4.340 -0.126 0.000 0.275 302 L C -1.914 174.818 176.870 -0.230 0.000 1.022 302 L CA -2.234 52.399 54.840 -0.345 0.000 0.812 302 L CB 1.897 43.445 42.059 -0.850 0.000 1.257 302 L HN 0.439 nan 8.230 nan 0.000 0.435 303 P HA 0.072 nan 4.420 nan 0.000 0.271 303 P C 0.613 178.000 177.300 0.144 0.000 1.233 303 P CA 0.541 63.639 63.100 -0.003 0.000 0.764 303 P CB 1.068 32.777 31.700 0.015 0.000 0.825 304 G N 3.706 112.583 108.800 0.128 0.000 2.225 304 G HA2 -0.305 3.579 3.960 -0.126 0.000 0.254 304 G HA3 -0.305 3.579 3.960 -0.126 0.000 0.254 304 G C 0.960 176.071 174.900 0.351 0.000 0.988 304 G CA 0.286 45.577 45.100 0.318 0.000 0.625 304 G HN 0.549 nan 8.290 nan 0.000 0.527 305 H N 1.427 120.536 119.070 0.064 0.000 2.518 305 H HA 0.040 4.520 4.556 -0.127 0.000 0.289 305 H C 2.520 177.865 175.328 0.028 0.000 1.051 305 H CA 1.590 57.683 56.048 0.076 0.000 1.280 305 H CB 0.187 29.969 29.762 0.034 0.000 1.380 305 H HN 0.745 nan 8.280 nan 0.000 0.566 306 E N 0.152 120.346 120.200 -0.009 0.000 2.358 306 E HA -0.119 4.156 4.350 -0.126 0.000 0.195 306 E C 1.135 177.679 176.600 -0.094 0.000 1.010 306 E CA 0.486 56.822 56.400 -0.106 0.000 0.856 306 E CB -0.497 29.069 29.700 -0.224 0.000 0.795 306 E HN 0.359 nan 8.360 nan 0.000 0.504 307 F N 2.302 122.295 119.950 0.072 0.000 2.234 307 F HA -0.012 4.435 4.527 -0.133 0.000 0.299 307 F C 2.425 178.193 175.800 -0.054 0.000 1.087 307 F CA 1.399 59.373 58.000 -0.043 0.000 1.340 307 F CB -0.732 38.201 39.000 -0.112 0.000 1.031 307 F HN -0.008 nan 8.300 nan 0.000 0.500 308 T N -0.973 113.738 114.554 0.261 0.000 2.812 308 T HA -0.127 4.148 4.350 -0.126 0.000 0.264 308 T C 2.022 176.781 174.700 0.098 0.000 1.042 308 T CA 1.942 64.164 62.100 0.203 0.000 1.140 308 T CB -0.419 68.559 68.868 0.183 0.000 0.870 308 T HN 0.240 nan 8.240 nan 0.000 0.445 309 T N 2.600 117.200 114.554 0.077 0.000 2.737 309 T HA 0.088 4.363 4.350 -0.126 0.000 0.265 309 T C 2.035 176.760 174.700 0.041 0.000 1.038 309 T CA 0.778 62.906 62.100 0.048 0.000 1.144 309 T CB -0.485 68.405 68.868 0.037 0.000 0.866 309 T HN 0.217 nan 8.240 nan 0.000 0.434 310 L N 0.465 121.715 121.223 0.045 0.000 2.012 310 L HA -0.092 4.173 4.340 -0.126 0.000 0.210 310 L C 2.526 179.413 176.870 0.030 0.000 1.073 310 L CA 0.933 55.803 54.840 0.050 0.000 0.748 310 L CB -0.641 41.461 42.059 0.071 0.000 0.891 310 L HN 0.218 nan 8.230 nan 0.000 0.431 311 L N 0.213 121.437 121.223 0.003 0.000 2.012 311 L HA -0.168 4.096 4.340 -0.126 0.000 0.210 311 L C 2.634 179.498 176.870 -0.011 0.000 1.073 311 L CA 2.098 56.915 54.840 -0.038 0.000 0.748 311 L CB -0.819 41.185 42.059 -0.091 0.000 0.891 311 L HN 0.147 nan 8.230 nan 0.000 0.431 312 A N -0.609 122.217 122.820 0.009 0.000 1.865 312 A HA -0.294 3.950 4.320 -0.126 0.000 0.217 312 A C 2.320 179.912 177.584 0.013 0.000 1.191 312 A CA 1.937 53.981 52.037 0.012 0.000 0.623 312 A CB -0.969 18.044 19.000 0.021 0.000 0.826 312 A HN 0.653 nan 8.150 nan 0.000 0.444 313 E N 0.185 120.398 120.200 0.022 0.000 2.033 313 E HA -0.283 3.991 4.350 -0.126 0.000 0.199 313 E C 1.780 178.399 176.600 0.030 0.000 1.011 313 E CA 1.778 58.194 56.400 0.027 0.000 0.815 313 E CB -0.445 29.278 29.700 0.037 0.000 0.755 313 E HN 0.763 nan 8.360 nan 0.000 0.451 314 N N -0.414 118.311 118.700 0.041 0.000 2.430 314 N HA -0.118 4.546 4.740 -0.126 0.000 0.186 314 N C 1.577 177.107 175.510 0.033 0.000 1.032 314 N CA 0.218 53.299 53.050 0.052 0.000 0.893 314 N CB 0.078 38.605 38.487 0.065 0.000 0.957 314 N HN 0.050 nan 8.380 nan 0.000 0.442 315 R N 0.430 120.937 120.500 0.012 0.000 2.317 315 R HA 0.110 4.374 4.340 -0.126 0.000 0.208 315 R C 1.653 177.953 176.300 0.000 0.000 0.914 315 R CA 0.186 56.285 56.100 -0.002 0.000 1.060 315 R CB 0.251 30.537 30.300 -0.023 0.000 1.015 315 R HN 0.342 nan 8.270 nan 0.000 0.498 316 R N -0.133 120.372 120.500 0.007 0.000 2.144 316 R HA 0.114 4.379 4.340 -0.126 0.000 0.195 316 R C 0.901 177.204 176.300 0.006 0.000 1.077 316 R CA 0.170 56.273 56.100 0.005 0.000 1.120 316 R CB 0.271 30.574 30.300 0.006 0.000 1.060 316 R HN 0.014 nan 8.270 nan 0.000 0.520 317 N N 0.265 118.972 118.700 0.011 0.000 2.424 317 N HA 0.116 4.780 4.740 -0.126 0.000 0.178 317 N C 0.223 175.737 175.510 0.007 0.000 1.060 317 N CA 1.119 54.173 53.050 0.007 0.000 0.901 317 N CB 1.096 39.589 38.487 0.009 0.000 0.979 317 N HN 0.440 nan 8.380 nan 0.000 0.451 318 G N 1.056 109.867 108.800 0.018 0.000 2.650 318 G HA2 -0.152 3.733 3.960 -0.126 0.000 0.686 318 G HA3 -0.152 3.733 3.960 -0.126 0.000 0.686 318 G C -0.705 174.219 174.900 0.040 0.000 1.205 318 G CA -0.886 44.226 45.100 0.021 0.000 0.781 318 G HN 0.113 nan 8.290 nan 0.000 0.648 319 I N 1.013 121.617 120.570 0.056 0.000 2.556 319 I HA 0.321 4.415 4.170 -0.126 0.000 0.284 319 I C 0.785 176.938 176.117 0.061 0.000 1.114 319 I CA 0.150 61.511 61.300 0.102 0.000 1.418 319 I CB 0.936 39.009 38.000 0.121 0.000 1.394 319 I HN 0.442 nan 8.210 nan 0.000 0.552 320 T N 6.431 121.044 114.554 0.098 0.000 2.772 320 T HA 0.493 4.768 4.350 -0.126 0.000 0.288 320 T C -0.194 174.477 174.700 -0.048 0.000 0.994 320 T CA -0.578 61.515 62.100 -0.012 0.000 0.951 320 T CB 1.298 70.134 68.868 -0.054 0.000 0.933 320 T HN 0.456 nan 8.240 nan 0.000 0.447 321 V N 0.137 120.019 119.914 -0.052 0.000 2.919 321 V HA 0.692 4.737 4.120 -0.126 0.000 0.316 321 V C -0.571 175.503 176.094 -0.033 0.000 1.077 321 V CA -1.259 61.034 62.300 -0.012 0.000 0.977 321 V CB 1.699 33.585 31.823 0.106 0.000 1.039 321 V HN 0.556 nan 8.190 nan 0.000 0.441 322 D N 2.508 122.910 120.400 0.003 0.000 2.424 322 D HA 0.159 4.724 4.640 -0.126 0.000 0.244 322 D C 0.885 177.235 176.300 0.083 0.000 1.134 322 D CA 0.096 54.108 54.000 0.020 0.000 0.881 322 D CB 1.074 41.892 40.800 0.031 0.000 1.191 322 D HN 0.669 nan 8.370 nan 0.000 0.445 323 D N 0.831 121.266 120.400 0.059 0.000 2.117 323 D HA -0.159 4.406 4.640 -0.126 0.000 0.197 323 D C 1.912 178.299 176.300 0.145 0.000 0.987 323 D CA 1.321 55.382 54.000 0.102 0.000 0.829 323 D CB 0.014 40.847 40.800 0.055 0.000 0.961 323 D HN 0.419 nan 8.370 nan 0.000 0.460 324 S N 0.770 116.529 115.700 0.098 0.000 2.356 324 S HA -0.136 4.259 4.470 -0.126 0.000 0.223 324 S C 2.368 177.032 174.600 0.106 0.000 1.032 324 S CA 1.104 59.355 58.200 0.086 0.000 1.005 324 S CB -0.863 62.373 63.200 0.060 0.000 0.867 324 S HN 0.093 nan 8.310 nan 0.000 0.449 325 V N 1.015 121.007 119.914 0.131 0.000 2.295 325 V HA -0.148 3.897 4.120 -0.126 0.000 0.246 325 V C 2.251 178.451 176.094 0.177 0.000 1.049 325 V CA 1.861 64.252 62.300 0.152 0.000 1.024 325 V CB -1.168 30.765 31.823 0.183 0.000 0.648 325 V HN 0.725 nan 8.190 nan 0.000 0.447 326 W N 1.013 122.329 121.300 0.028 0.000 2.342 326 W HA -0.234 4.350 4.660 -0.127 0.000 0.297 326 W C 2.380 178.899 176.519 -0.000 0.000 1.213 326 W CA 2.012 59.356 57.345 -0.002 0.000 1.251 326 W CB -0.153 29.292 29.460 -0.026 0.000 1.136 326 W HN 0.314 nan 8.180 nan 0.000 0.526 327 A N 0.974 123.841 122.820 0.078 0.000 1.898 327 A HA -0.217 4.027 4.320 -0.126 0.000 0.216 327 A C 1.986 179.519 177.584 -0.085 0.000 1.181 327 A CA 1.965 53.990 52.037 -0.020 0.000 0.620 327 A CB -0.763 18.271 19.000 0.058 0.000 0.819 327 A HN 0.332 nan 8.150 nan 0.000 0.442 328 K N -0.248 120.132 120.400 -0.032 0.000 2.063 328 K HA -0.098 4.147 4.320 -0.126 0.000 0.208 328 K C 1.750 178.314 176.600 -0.061 0.000 1.048 328 K CA 1.672 57.943 56.287 -0.026 0.000 0.928 328 K CB -0.433 32.078 32.500 0.018 0.000 0.713 328 K HN 0.541 nan 8.250 nan 0.000 0.442 329 I N 1.280 121.793 120.570 -0.096 0.000 2.286 329 I HA -0.288 3.807 4.170 -0.126 0.000 0.248 329 I C 2.486 178.473 176.117 -0.217 0.000 1.115 329 I CA 1.088 62.324 61.300 -0.106 0.000 1.392 329 I CB -0.288 37.591 38.000 -0.201 0.000 1.065 329 I HN 0.223 nan 8.210 nan 0.000 0.418 330 Q N 0.652 120.243 119.800 -0.348 0.000 2.124 330 Q HA -0.145 4.119 4.340 -0.126 0.000 0.202 330 Q C 2.486 178.395 176.000 -0.151 0.000 0.977 330 Q CA 1.733 57.356 55.803 -0.299 0.000 0.850 330 Q CB -0.376 28.175 28.738 -0.312 0.000 0.901 330 Q HN 0.578 nan 8.270 nan 0.000 0.429 331 A N 0.945 123.699 122.820 -0.111 0.000 1.972 331 A HA -0.117 4.127 4.320 -0.126 0.000 0.219 331 A C 2.174 179.723 177.584 -0.059 0.000 1.169 331 A CA 0.844 52.841 52.037 -0.067 0.000 0.635 331 A CB -0.650 18.321 19.000 -0.048 0.000 0.810 331 A HN 0.323 nan 8.150 nan 0.000 0.446 332 L N -0.931 120.255 121.223 -0.060 0.000 2.265 332 L HA -0.080 4.184 4.340 -0.126 0.000 0.215 332 L C 1.225 178.068 176.870 -0.044 0.000 1.117 332 L CA 0.604 55.415 54.840 -0.048 0.000 0.782 332 L CB -0.418 41.621 42.059 -0.033 0.000 0.914 332 L HN 0.322 nan 8.230 nan 0.000 0.441 333 L N -0.044 121.148 121.223 -0.052 0.000 2.888 333 L HA 0.180 4.445 4.340 -0.126 0.000 0.237 333 L C 0.216 177.062 176.870 -0.040 0.000 1.288 333 L CA 0.063 54.877 54.840 -0.045 0.000 1.110 333 L CB -0.199 41.826 42.059 -0.057 0.000 1.441 333 L HN 0.268 nan 8.230 nan 0.000 0.474 334 E N 0.000 120.178 120.200 -0.037 0.000 2.725 334 E HA 0.000 4.275 4.350 -0.126 0.000 0.291 334 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 334 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 334 E HN 0.000 nan 8.360 nan 0.000 0.440