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 3frx_1_A DATA FIRST_RESID 4 DATA SEQUENCE NEVLVLRGTL EGHNGWVTSL ATSAGQPNLL LSASRDKTLI SWKLTGDDQK DATA SEQUENCE FGVPVRSFKG HSHIVQDCTL TADGAYALSA SWDKTLRLWD VATGETYQRF DATA SEQUENCE VGHKSDVXSV DIDKKASXII SGSRDKTIKV WTIKGQCLAT LLGHNDWVSQ DATA SEQUENCE VRVVPNXXXX XXSVTIISAG NDKXVKAWNL NQFQIEADFI GHNSNINTLT DATA SEQUENCE ASPDGTLIAS AGKDGEIXLW NLAAKKAXYT LSAQDEVFSL AFSPNRYWLA DATA SEQUENCE AATATGIKVF SLDPQYLVDD LRPEFAGYSK AAEPHAVSLA WSADGQTLFA DATA SEQUENCE GYTDNVIRVW QVXTA 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.569 175.510 0.099 0.000 1.280 4 N CA 0.000 53.095 53.050 0.075 0.000 0.885 4 N CB 0.000 38.519 38.487 0.054 0.000 1.341 5 E N 0.425 120.714 120.200 0.147 0.000 2.176 5 E HA 0.569 4.926 4.350 0.011 0.000 0.267 5 E C -0.552 176.183 176.600 0.226 0.000 0.893 5 E CA -0.912 55.601 56.400 0.189 0.000 0.761 5 E CB 2.361 32.201 29.700 0.234 0.000 1.133 5 E HN 0.147 nan 8.360 nan 0.000 0.409 6 V N 0.382 120.409 119.914 0.189 0.000 3.102 6 V HA 0.587 4.714 4.120 0.011 0.000 0.312 6 V C -0.717 175.489 176.094 0.187 0.000 1.135 6 V CA -1.161 61.236 62.300 0.162 0.000 1.022 6 V CB 1.492 33.376 31.823 0.101 0.000 1.056 6 V HN 0.525 nan 8.190 nan 0.000 0.436 7 L N 2.136 123.448 121.223 0.149 0.000 2.264 7 L HA 0.687 5.033 4.340 0.011 0.000 0.289 7 L C -0.702 176.317 176.870 0.248 0.000 1.044 7 L CA -0.518 54.432 54.840 0.184 0.000 0.807 7 L CB 1.604 43.695 42.059 0.054 0.000 1.192 7 L HN 0.552 nan 8.230 nan 0.000 0.425 8 V N 4.372 124.456 119.914 0.284 0.000 2.487 8 V HA 0.255 4.382 4.120 0.011 0.000 0.298 8 V C -0.116 176.014 176.094 0.059 0.000 1.028 8 V CA -0.771 61.649 62.300 0.200 0.000 0.860 8 V CB 2.096 33.969 31.823 0.083 0.000 0.991 8 V HN 0.445 nan 8.190 nan 0.000 0.427 9 L N 6.179 127.303 121.223 -0.166 0.000 2.562 9 L HA 0.275 4.621 4.340 0.011 0.000 0.271 9 L C 1.298 177.898 176.870 -0.451 0.000 1.167 9 L CA 0.912 55.298 54.840 -0.757 0.000 0.917 9 L CB 0.083 41.721 42.059 -0.702 0.000 1.187 9 L HN 0.545 nan 8.230 nan 0.000 0.482 10 R N 3.450 123.654 120.500 -0.492 0.000 2.195 10 R HA 0.458 4.805 4.340 0.011 0.000 0.197 10 R C 0.560 176.719 176.300 -0.236 0.000 0.990 10 R CA 0.590 56.526 56.100 -0.273 0.000 1.048 10 R CB 0.488 30.662 30.300 -0.211 0.000 0.997 10 R HN 0.852 nan 8.270 nan 0.000 0.502 11 G N -0.476 108.089 108.800 -0.393 0.000 2.341 11 G HA2 0.199 4.166 3.960 0.011 0.000 0.299 11 G HA3 0.199 4.166 3.960 0.011 0.000 0.299 11 G C -1.275 173.418 174.900 -0.344 0.000 1.274 11 G CA -0.095 44.848 45.100 -0.263 0.000 0.853 11 G HN 0.085 nan 8.290 nan 0.000 0.493 12 T N -2.097 112.333 114.554 -0.207 0.000 2.901 12 T HA 0.765 5.122 4.350 0.011 0.000 0.293 12 T C -0.984 173.629 174.700 -0.145 0.000 1.084 12 T CA -0.771 61.202 62.100 -0.212 0.000 1.008 12 T CB 1.916 70.676 68.868 -0.181 0.000 1.170 12 T HN 0.706 nan 8.240 nan 0.000 0.509 13 L N 1.670 122.757 121.223 -0.227 0.000 2.377 13 L HA 0.512 4.859 4.340 0.011 0.000 0.270 13 L C -0.293 176.467 176.870 -0.183 0.000 0.991 13 L CA -0.685 53.935 54.840 -0.366 0.000 0.851 13 L CB 1.542 42.982 42.059 -1.032 0.000 1.218 13 L HN 0.747 nan 8.230 nan 0.000 0.420 14 E N 1.679 121.953 120.200 0.123 0.000 2.191 14 E HA 0.710 5.067 4.350 0.011 0.000 0.274 14 E C 0.531 177.375 176.600 0.406 0.000 0.948 14 E CA -0.300 56.237 56.400 0.229 0.000 0.802 14 E CB 2.393 32.170 29.700 0.128 0.000 1.137 14 E HN 0.740 nan 8.360 nan 0.000 0.397 15 G N 1.750 110.740 108.800 0.316 0.000 3.827 15 G HA2 -0.109 3.857 3.960 0.011 0.000 0.218 15 G HA3 -0.109 3.857 3.960 0.011 0.000 0.218 15 G C -0.093 174.822 174.900 0.025 0.000 0.892 15 G CA -0.525 44.653 45.100 0.129 0.000 0.857 15 G HN 0.477 nan 8.290 nan 0.000 0.508 16 H N 0.403 119.604 119.070 0.219 0.000 2.505 16 H HA 0.409 4.976 4.556 0.018 0.000 0.355 16 H C 0.254 175.644 175.328 0.103 0.000 1.179 16 H CA 0.327 56.462 56.048 0.145 0.000 1.343 16 H CB 1.271 31.142 29.762 0.181 0.000 1.501 16 H HN 0.239 nan 8.280 nan 0.000 0.569 17 N N -0.109 118.730 118.700 0.232 0.000 2.235 17 N HA 0.247 4.994 4.740 0.011 0.000 0.231 17 N C 0.087 175.657 175.510 0.099 0.000 1.177 17 N CA -0.250 52.879 53.050 0.131 0.000 0.874 17 N CB 1.413 39.946 38.487 0.078 0.000 1.097 17 N HN 0.608 nan 8.380 nan 0.000 0.518 18 G N -0.639 108.229 108.800 0.114 0.000 2.684 18 G HA2 0.276 4.243 3.960 0.011 0.000 0.290 18 G HA3 0.276 4.243 3.960 0.011 0.000 0.290 18 G C -1.474 173.518 174.900 0.152 0.000 1.425 18 G CA -0.840 44.301 45.100 0.068 0.000 0.822 18 G HN 0.021 nan 8.290 nan 0.000 0.482 19 W N 0.373 121.604 121.300 -0.116 0.000 2.560 19 W HA 0.185 4.850 4.660 0.008 0.000 0.335 19 W C 0.584 176.997 176.519 -0.177 0.000 1.147 19 W CA -0.616 56.642 57.345 -0.144 0.000 1.277 19 W CB -0.129 29.221 29.460 -0.183 0.000 1.152 19 W HN 0.140 nan 8.180 nan 0.000 0.561 20 V N 5.047 124.984 119.914 0.038 0.000 2.338 20 V HA -0.004 4.123 4.120 0.011 0.000 0.255 20 V C 1.334 177.399 176.094 -0.049 0.000 1.082 20 V CA 0.513 62.774 62.300 -0.066 0.000 0.951 20 V CB -0.167 31.659 31.823 0.004 0.000 1.102 20 V HN 0.715 nan 8.190 nan 0.000 0.489 21 T N 0.152 114.679 114.554 -0.044 0.000 3.043 21 T HA 0.081 4.438 4.350 0.011 0.000 0.263 21 T C 0.782 175.479 174.700 -0.006 0.000 1.094 21 T CA 0.636 62.736 62.100 0.000 0.000 1.127 21 T CB 0.335 69.214 68.868 0.018 0.000 0.905 21 T HN 0.553 nan 8.240 nan 0.000 0.490 22 S N -0.490 115.196 115.700 -0.023 0.000 2.537 22 S HA 0.685 5.161 4.470 0.011 0.000 0.271 22 S C -1.914 172.684 174.600 -0.004 0.000 1.148 22 S CA -0.984 57.212 58.200 -0.007 0.000 0.868 22 S CB 1.114 64.311 63.200 -0.005 0.000 1.115 22 S HN 0.378 nan 8.310 nan 0.000 0.461 23 L N 2.407 123.632 121.223 0.002 0.000 2.388 23 L HA 0.968 5.314 4.340 0.011 0.000 0.264 23 L C -0.499 176.368 176.870 -0.005 0.000 0.998 23 L CA -0.864 53.972 54.840 -0.006 0.000 0.817 23 L CB 2.160 44.216 42.059 -0.006 0.000 1.338 23 L HN 0.819 nan 8.230 nan 0.000 0.414 24 A N 0.766 123.568 122.820 -0.031 0.000 2.488 24 A HA 0.833 5.160 4.320 0.011 0.000 0.298 24 A C -0.550 177.011 177.584 -0.037 0.000 1.044 24 A CA -0.413 51.618 52.037 -0.009 0.000 0.693 24 A CB 1.941 20.939 19.000 -0.002 0.000 1.272 24 A HN 0.675 nan 8.150 nan 0.000 0.402 25 T N -1.055 113.505 114.554 0.011 0.000 2.905 25 T HA 0.898 5.254 4.350 0.011 0.000 0.283 25 T C 0.003 174.738 174.700 0.059 0.000 1.031 25 T CA -0.106 62.005 62.100 0.018 0.000 1.002 25 T CB 1.521 70.436 68.868 0.077 0.000 1.200 25 T HN 2.010 nan 8.240 nan 0.000 0.560 26 S N -0.864 114.878 115.700 0.069 0.000 2.536 26 S HA 0.681 5.157 4.470 0.011 0.000 0.271 26 S C 0.991 175.640 174.600 0.082 0.000 1.134 26 S CA -0.416 57.830 58.200 0.075 0.000 0.897 26 S CB 1.388 64.627 63.200 0.066 0.000 1.094 26 S HN 1.248 nan 8.310 nan 0.000 0.473 27 A N 2.675 125.542 122.820 0.078 0.000 1.930 27 A HA 0.255 4.582 4.320 0.011 0.000 0.217 27 A C 2.014 179.637 177.584 0.064 0.000 1.175 27 A CA 1.659 53.739 52.037 0.072 0.000 0.627 27 A CB -1.492 17.546 19.000 0.063 0.000 0.815 27 A HN 1.345 nan 8.150 nan 0.000 0.443 28 G N -1.137 107.701 108.800 0.062 0.000 2.408 28 G HA2 -0.049 3.917 3.960 0.011 0.000 0.217 28 G HA3 -0.049 3.917 3.960 0.011 0.000 0.217 28 G C 0.911 175.843 174.900 0.054 0.000 1.150 28 G CA 0.575 45.708 45.100 0.056 0.000 0.776 28 G HN 0.580 nan 8.290 nan 0.000 0.542 29 Q N 0.369 120.204 119.800 0.058 0.000 2.700 29 Q HA 0.183 4.530 4.340 0.011 0.000 0.249 29 Q C -1.929 174.113 176.000 0.070 0.000 1.033 29 Q CA -1.817 54.020 55.803 0.057 0.000 0.804 29 Q CB 2.422 31.190 28.738 0.051 0.000 1.164 29 Q HN 0.217 nan 8.270 nan 0.000 0.500 30 P HA -0.113 nan 4.420 nan 0.000 0.228 30 P C 0.202 177.573 177.300 0.118 0.000 1.151 30 P CA 0.979 64.141 63.100 0.103 0.000 0.770 30 P CB 0.470 32.227 31.700 0.095 0.000 0.786 31 N N -0.568 118.187 118.700 0.091 0.000 2.230 31 N HA 0.105 4.851 4.740 0.011 0.000 0.202 31 N C 0.163 175.730 175.510 0.094 0.000 1.119 31 N CA -0.119 52.987 53.050 0.093 0.000 0.851 31 N CB 0.287 38.810 38.487 0.059 0.000 0.990 31 N HN 0.206 nan 8.380 nan 0.000 0.497 32 L N 1.019 122.290 121.223 0.081 0.000 2.317 32 L HA 0.588 4.935 4.340 0.011 0.000 0.281 32 L C -1.107 175.781 176.870 0.030 0.000 1.024 32 L CA -0.832 54.052 54.840 0.073 0.000 0.810 32 L CB 1.341 43.436 42.059 0.061 0.000 1.240 32 L HN -0.142 nan 8.230 nan 0.000 0.427 33 L N 5.069 126.324 121.223 0.053 0.000 2.386 33 L HA 0.673 5.020 4.340 0.011 0.000 0.271 33 L C -1.646 175.304 176.870 0.134 0.000 0.993 33 L CA -0.450 54.362 54.840 -0.047 0.000 0.819 33 L CB 1.878 43.766 42.059 -0.285 0.000 1.294 33 L HN 0.722 nan 8.230 nan 0.000 0.414 34 L N 4.124 125.368 121.223 0.035 0.000 2.329 34 L HA 0.849 5.196 4.340 0.011 0.000 0.279 34 L C -0.576 176.346 176.870 0.087 0.000 1.014 34 L CA 0.248 55.109 54.840 0.035 0.000 0.814 34 L CB 1.862 43.863 42.059 -0.097 0.000 1.257 34 L HN 0.813 nan 8.230 nan 0.000 0.424 35 S N 3.464 119.283 115.700 0.198 0.000 2.548 35 S HA 0.991 5.467 4.470 0.011 0.000 0.286 35 S C -0.756 173.937 174.600 0.156 0.000 1.098 35 S CA -0.386 57.967 58.200 0.256 0.000 0.930 35 S CB 1.753 65.311 63.200 0.597 0.000 1.070 35 S HN 1.015 nan 8.310 nan 0.000 0.480 36 A N 1.019 123.839 122.820 -0.000 0.000 2.380 36 A HA 0.939 5.265 4.320 0.011 0.000 0.315 36 A C -0.241 177.181 177.584 -0.270 0.000 1.101 36 A CA -0.769 51.209 52.037 -0.100 0.000 0.771 36 A CB 1.773 20.729 19.000 -0.075 0.000 1.287 36 A HN 1.359 nan 8.150 nan 0.000 0.436 37 S N -0.268 115.259 115.700 -0.288 0.000 2.579 37 S HA 0.434 4.910 4.470 0.011 0.000 0.272 37 S C 0.477 174.966 174.600 -0.184 0.000 1.141 37 S CA -0.644 57.355 58.200 -0.334 0.000 0.843 37 S CB 1.364 64.172 63.200 -0.652 0.000 1.122 37 S HN 0.653 nan 8.310 nan 0.000 0.468 38 R N 0.673 121.068 120.500 -0.174 0.000 2.341 38 R HA -0.041 4.305 4.340 0.011 0.000 0.213 38 R C 0.498 176.696 176.300 -0.171 0.000 1.082 38 R CA 1.388 57.340 56.100 -0.246 0.000 1.017 38 R CB -0.396 29.689 30.300 -0.359 0.000 0.860 38 R HN 0.723 nan 8.270 nan 0.000 0.473 39 D N 0.360 120.709 120.400 -0.085 0.000 2.338 39 D HA -0.077 4.569 4.640 0.011 0.000 0.239 39 D C 0.032 176.334 176.300 0.002 0.000 1.095 39 D CA 0.141 54.127 54.000 -0.022 0.000 0.888 39 D CB -0.082 40.755 40.800 0.062 0.000 0.899 39 D HN 0.037 nan 8.370 nan 0.000 0.525 40 K N -1.682 118.709 120.400 -0.015 0.000 3.500 40 K HA -0.166 4.161 4.320 0.011 0.000 0.313 40 K C 0.038 176.706 176.600 0.113 0.000 1.338 40 K CA 1.304 57.620 56.287 0.049 0.000 0.963 40 K CB -2.600 29.935 32.500 0.058 0.000 1.267 40 K HN 0.579 nan 8.250 nan 0.000 0.448 41 T N -1.716 112.894 114.554 0.093 0.000 2.916 41 T HA 0.760 5.117 4.350 0.011 0.000 0.292 41 T C -0.382 174.382 174.700 0.107 0.000 1.064 41 T CA -1.168 60.993 62.100 0.102 0.000 1.011 41 T CB 2.018 70.945 68.868 0.097 0.000 1.152 41 T HN 0.045 nan 8.240 nan 0.000 0.510 42 L N 0.701 121.928 121.223 0.007 0.000 2.322 42 L HA 0.732 5.079 4.340 0.011 0.000 0.269 42 L C -0.470 176.446 176.870 0.078 0.000 1.012 42 L CA -0.909 53.910 54.840 -0.034 0.000 0.815 42 L CB 1.681 43.446 42.059 -0.490 0.000 1.295 42 L HN 0.662 nan 8.230 nan 0.000 0.438 43 I N 0.388 120.974 120.570 0.027 0.000 2.499 43 I HA 0.343 4.520 4.170 0.011 0.000 0.288 43 I C -0.555 175.435 176.117 -0.211 0.000 1.048 43 I CA -0.475 60.709 61.300 -0.192 0.000 1.062 43 I CB 2.294 39.862 38.000 -0.719 0.000 1.238 43 I HN 0.643 nan 8.210 nan 0.000 0.426 44 S N 3.956 119.616 115.700 -0.068 0.000 2.525 44 S HA 0.580 5.057 4.470 0.011 0.000 0.278 44 S C -1.330 173.133 174.600 -0.229 0.000 1.234 44 S CA -0.606 57.581 58.200 -0.021 0.000 1.058 44 S CB 0.622 63.935 63.200 0.188 0.000 0.983 44 S HN 0.437 nan 8.310 nan 0.000 0.495 45 W N 1.290 122.593 121.300 0.005 0.000 2.627 45 W HA 0.546 5.199 4.660 -0.012 0.000 0.339 45 W C 0.191 176.716 176.519 0.011 0.000 1.058 45 W CA -0.980 56.368 57.345 0.006 0.000 1.223 45 W CB 1.430 30.896 29.460 0.010 0.000 1.389 45 W HN 0.635 nan 8.180 nan 0.000 0.541 46 K N 3.330 123.871 120.400 0.233 0.000 2.253 46 K HA 0.467 4.793 4.320 0.011 0.000 0.277 46 K C -0.910 175.781 176.600 0.152 0.000 1.053 46 K CA -0.396 55.978 56.287 0.145 0.000 0.892 46 K CB 0.416 32.961 32.500 0.076 0.000 1.102 46 K HN 0.568 nan 8.250 nan 0.000 0.469 47 L N 4.976 126.270 121.223 0.119 0.000 2.281 47 L HA 0.201 4.548 4.340 0.011 0.000 0.285 47 L C 1.409 178.223 176.870 -0.093 0.000 1.074 47 L CA -0.423 54.451 54.840 0.056 0.000 0.817 47 L CB 1.292 43.448 42.059 0.162 0.000 1.168 47 L HN 0.880 nan 8.230 nan 0.000 0.434 48 T N -2.155 112.269 114.554 -0.216 0.000 3.038 48 T HA 0.147 4.503 4.350 0.011 0.000 0.244 48 T C 1.144 175.592 174.700 -0.420 0.000 1.016 48 T CA 0.467 62.432 62.100 -0.226 0.000 1.098 48 T CB 0.281 69.070 68.868 -0.132 0.000 0.954 48 T HN 0.819 nan 8.240 nan 0.000 0.469 49 G N 1.806 110.092 108.800 -0.855 0.000 2.353 49 G HA2 -0.091 3.875 3.960 0.011 0.000 0.294 49 G HA3 -0.091 3.875 3.960 0.011 0.000 0.294 49 G C -0.637 174.049 174.900 -0.356 0.000 1.077 49 G CA 0.132 44.558 45.100 -1.123 0.000 1.098 49 G HN 0.795 nan 8.290 nan 0.000 0.511 50 D N 0.067 120.345 120.400 -0.203 0.000 2.788 50 D HA 0.503 5.149 4.640 0.011 0.000 0.247 50 D C 0.701 176.992 176.300 -0.016 0.000 1.236 50 D CA 0.591 54.544 54.000 -0.078 0.000 0.898 50 D CB 1.284 42.040 40.800 -0.074 0.000 1.401 50 D HN 0.198 nan 8.370 nan 0.000 0.549 51 D N 2.233 122.634 120.400 0.000 0.000 3.845 51 D HA -0.282 4.365 4.640 0.011 0.000 0.144 51 D C 0.278 176.587 176.300 0.016 0.000 0.889 51 D CA 2.054 56.057 54.000 0.006 0.000 1.096 51 D CB -0.499 40.300 40.800 -0.002 0.000 0.515 51 D HN 0.675 nan 8.370 nan 0.000 0.525 52 Q N 0.876 120.682 119.800 0.009 0.000 2.201 52 Q HA 0.284 4.631 4.340 0.011 0.000 0.236 52 Q C 0.142 176.155 176.000 0.021 0.000 0.857 52 Q CA -0.084 55.721 55.803 0.005 0.000 1.025 52 Q CB 0.454 29.186 28.738 -0.010 0.000 1.124 52 Q HN 0.233 nan 8.270 nan 0.000 0.473 53 K N 0.500 120.926 120.400 0.042 0.000 2.803 53 K HA 0.156 4.483 4.320 0.011 0.000 0.229 53 K C -0.950 175.705 176.600 0.093 0.000 1.084 53 K CA -0.400 55.926 56.287 0.065 0.000 1.063 53 K CB 0.387 32.916 32.500 0.047 0.000 1.254 53 K HN 0.159 nan 8.250 nan 0.000 0.551 54 F N 1.741 121.679 119.950 -0.020 0.000 2.333 54 F HA 0.077 4.609 4.527 0.007 0.000 0.300 54 F C 0.799 176.625 175.800 0.043 0.000 1.083 54 F CA 1.726 59.721 58.000 -0.007 0.000 1.395 54 F CB 0.590 39.564 39.000 -0.043 0.000 1.056 54 F HN 0.562 nan 8.300 nan 0.000 0.529 55 G N -1.078 107.829 108.800 0.179 0.000 2.441 55 G HA2 0.462 4.428 3.960 0.011 0.000 0.294 55 G HA3 0.462 4.428 3.960 0.011 0.000 0.294 55 G C -2.041 173.018 174.900 0.265 0.000 1.393 55 G CA -0.196 45.012 45.100 0.180 0.000 0.796 55 G HN 0.459 nan 8.290 nan 0.000 0.494 56 V N -2.830 117.260 119.914 0.294 0.000 2.962 56 V HA 0.898 5.025 4.120 0.011 0.000 0.313 56 V C -2.921 173.307 176.094 0.223 0.000 1.099 56 V CA -2.776 59.688 62.300 0.274 0.000 0.971 56 V CB 2.144 34.034 31.823 0.111 0.000 1.028 56 V HN 0.583 nan 8.190 nan 0.000 0.430 57 P HA 0.306 nan 4.420 nan 0.000 0.271 57 P C 0.652 177.795 177.300 -0.261 0.000 1.220 57 P CA 0.106 62.906 63.100 -0.500 0.000 0.768 57 P CB 1.225 32.527 31.700 -0.663 0.000 0.848 58 V N 1.471 121.236 119.914 -0.247 0.000 3.151 58 V HA 0.357 4.484 4.120 0.011 0.000 0.241 58 V C 0.572 176.551 176.094 -0.193 0.000 1.173 58 V CA 0.669 62.876 62.300 -0.154 0.000 1.154 58 V CB -0.270 31.506 31.823 -0.077 0.000 0.898 58 V HN 0.283 nan 8.190 nan 0.000 0.473 59 R N 0.661 121.021 120.500 -0.234 0.000 2.744 59 R HA 0.703 5.050 4.340 0.011 0.000 0.279 59 R C -1.054 175.034 176.300 -0.354 0.000 0.977 59 R CA -0.081 55.821 56.100 -0.330 0.000 0.906 59 R CB 1.916 31.943 30.300 -0.456 0.000 1.197 59 R HN 0.348 nan 8.270 nan 0.000 0.463 60 S N 1.780 117.238 115.700 -0.403 0.000 2.454 60 S HA 0.596 5.072 4.470 0.011 0.000 0.306 60 S C -1.032 173.320 174.600 -0.415 0.000 1.100 60 S CA -0.562 57.464 58.200 -0.290 0.000 1.087 60 S CB 0.315 63.388 63.200 -0.213 0.000 1.019 60 S HN 0.390 nan 8.310 nan 0.000 0.480 61 F N 4.563 124.305 119.950 -0.345 0.000 2.293 61 F HA 0.429 4.961 4.527 0.008 0.000 0.370 61 F C 0.642 176.186 175.800 -0.427 0.000 1.090 61 F CA -0.715 56.927 58.000 -0.597 0.000 1.133 61 F CB 0.893 39.166 39.000 -1.212 0.000 1.360 61 F HN 0.296 nan 8.300 nan 0.000 0.489 62 K N 1.285 121.714 120.400 0.049 0.000 2.164 62 K HA 0.796 5.123 4.320 0.011 0.000 0.258 62 K C 0.592 177.421 176.600 0.382 0.000 0.951 62 K CA -0.666 55.725 56.287 0.174 0.000 0.844 62 K CB 2.194 34.740 32.500 0.076 0.000 1.099 62 K HN 0.717 nan 8.250 nan 0.000 0.435 63 G N 0.960 109.952 108.800 0.319 0.000 3.724 63 G HA2 -0.109 3.857 3.960 0.011 0.000 0.212 63 G HA3 -0.109 3.857 3.960 0.011 0.000 0.212 63 G C -0.316 174.655 174.900 0.119 0.000 0.928 63 G CA -0.497 44.719 45.100 0.193 0.000 0.879 63 G HN 0.546 nan 8.290 nan 0.000 0.424 64 H N 1.821 121.060 119.070 0.281 0.000 2.815 64 H HA 0.378 4.940 4.556 0.010 0.000 0.350 64 H C 1.405 176.812 175.328 0.131 0.000 1.080 64 H CA 1.131 57.299 56.048 0.200 0.000 1.433 64 H CB 1.696 31.590 29.762 0.221 0.000 1.432 64 H HN 0.330 nan 8.280 nan 0.000 0.592 65 S N 2.252 118.109 115.700 0.261 0.000 2.557 65 S HA 0.084 4.560 4.470 0.011 0.000 0.223 65 S C 0.508 175.181 174.600 0.121 0.000 0.969 65 S CA -0.145 58.142 58.200 0.144 0.000 0.927 65 S CB 0.299 63.566 63.200 0.111 0.000 0.806 65 S HN 0.653 nan 8.310 nan 0.000 0.489 66 H N 0.071 119.189 119.070 0.079 0.000 2.984 66 H HA 0.474 5.036 4.556 0.010 0.000 0.277 66 H C -0.824 174.438 175.328 -0.110 0.000 1.502 66 H CA -1.360 54.682 56.048 -0.010 0.000 1.195 66 H CB 0.867 30.664 29.762 0.058 0.000 1.866 66 H HN 0.132 nan 8.280 nan 0.000 0.594 67 I N 1.816 122.472 120.570 0.142 0.000 2.826 67 I HA -0.077 4.099 4.170 0.011 0.000 0.295 67 I C 0.228 176.191 176.117 -0.256 0.000 1.213 67 I CA 0.284 61.380 61.300 -0.340 0.000 1.436 67 I CB 0.239 37.557 38.000 -1.136 0.000 1.348 67 I HN 0.053 nan 8.210 nan 0.000 0.570 68 V N 7.115 126.917 119.914 -0.186 0.000 2.385 68 V HA 0.056 4.183 4.120 0.011 0.000 0.269 68 V C 0.672 176.712 176.094 -0.091 0.000 1.043 68 V CA -0.284 61.930 62.300 -0.144 0.000 0.906 68 V CB 1.206 32.979 31.823 -0.084 0.000 0.995 68 V HN 0.764 nan 8.190 nan 0.000 0.467 69 Q N 3.014 122.814 119.800 0.000 0.000 2.297 69 Q HA 0.120 4.466 4.340 0.011 0.000 0.203 69 Q C 0.264 176.287 176.000 0.038 0.000 0.931 69 Q CA 1.026 56.880 55.803 0.085 0.000 0.885 69 Q CB 0.431 29.314 28.738 0.242 0.000 0.991 69 Q HN 0.854 nan 8.270 nan 0.000 0.498 70 D N -1.433 118.970 120.400 0.004 0.000 2.661 70 D HA 0.482 5.128 4.640 0.011 0.000 0.228 70 D C -1.581 174.711 176.300 -0.013 0.000 1.210 70 D CA -0.492 53.508 54.000 -0.000 0.000 0.826 70 D CB 1.596 42.397 40.800 0.001 0.000 1.542 70 D HN 0.248 nan 8.370 nan 0.000 0.447 71 C N 0.150 119.443 119.300 -0.012 0.000 3.239 71 C HA 0.977 5.444 4.460 0.011 0.000 0.317 71 C C -0.776 174.208 174.990 -0.010 0.000 1.310 71 C CA -0.482 58.524 59.018 -0.021 0.000 1.371 71 C CB 1.317 29.020 27.740 -0.062 0.000 1.714 71 C HN 0.607 nan 8.230 nan 0.000 0.473 72 T N 0.657 115.207 114.554 -0.006 0.000 2.802 72 T HA 0.677 5.034 4.350 0.011 0.000 0.311 72 T C -1.758 172.955 174.700 0.021 0.000 1.405 72 T CA -0.435 61.672 62.100 0.013 0.000 1.016 72 T CB 1.334 70.219 68.868 0.028 0.000 1.352 72 T HN 0.843 nan 8.240 nan 0.000 0.498 73 L N 2.588 123.834 121.223 0.038 0.000 2.334 73 L HA 0.596 4.943 4.340 0.011 0.000 0.273 73 L C 0.986 177.911 176.870 0.091 0.000 1.013 73 L CA -1.039 53.838 54.840 0.062 0.000 0.816 73 L CB 2.250 44.336 42.059 0.046 0.000 1.278 73 L HN 0.899 nan 8.230 nan 0.000 0.431 74 T N -1.227 113.407 114.554 0.133 0.000 2.748 74 T HA 0.188 4.545 4.350 0.011 0.000 0.304 74 T C 1.253 176.021 174.700 0.114 0.000 1.041 74 T CA -0.014 62.170 62.100 0.140 0.000 1.033 74 T CB 1.036 70.032 68.868 0.214 0.000 0.995 74 T HN 0.673 nan 8.240 nan 0.000 0.536 75 A N 1.390 124.272 122.820 0.103 0.000 1.908 75 A HA -0.126 4.200 4.320 0.011 0.000 0.218 75 A C 1.913 179.548 177.584 0.085 0.000 1.181 75 A CA 1.881 53.970 52.037 0.087 0.000 0.627 75 A CB -1.088 17.959 19.000 0.077 0.000 0.818 75 A HN 0.995 nan 8.150 nan 0.000 0.445 76 D N -2.479 117.979 120.400 0.097 0.000 2.347 76 D HA 0.266 4.913 4.640 0.011 0.000 0.213 76 D C 1.258 177.601 176.300 0.072 0.000 0.985 76 D CA 1.042 55.092 54.000 0.083 0.000 0.879 76 D CB -0.615 40.240 40.800 0.092 0.000 0.919 76 D HN 0.851 nan 8.370 nan 0.000 0.526 77 G N -0.160 108.690 108.800 0.082 0.000 2.179 77 G HA2 -0.320 3.647 3.960 0.011 0.000 0.260 77 G HA3 -0.320 3.647 3.960 0.011 0.000 0.260 77 G C 1.223 176.144 174.900 0.035 0.000 0.977 77 G CA 0.593 45.731 45.100 0.063 0.000 0.641 77 G HN 0.768 nan 8.290 nan 0.000 0.533 78 A N -1.186 121.641 122.820 0.012 0.000 1.968 78 A HA 0.491 4.818 4.320 0.011 0.000 0.217 78 A C 0.852 178.226 177.584 -0.349 0.000 1.169 78 A CA 1.461 53.383 52.037 -0.193 0.000 0.638 78 A CB -0.039 18.799 19.000 -0.270 0.000 0.812 78 A HN 0.828 nan 8.150 nan 0.000 0.446 79 Y N -2.030 118.358 120.300 0.146 0.000 2.499 79 Y HA 0.641 5.199 4.550 0.013 0.000 0.347 79 Y C 0.201 176.187 175.900 0.143 0.000 0.987 79 Y CA -0.735 57.477 58.100 0.186 0.000 1.044 79 Y CB 1.774 40.346 38.460 0.187 0.000 1.245 79 Y HN 0.174 nan 8.280 nan 0.000 0.461 80 A N 3.019 126.044 122.820 0.343 0.000 2.355 80 A HA 0.881 5.207 4.320 0.011 0.000 0.324 80 A C -1.508 176.254 177.584 0.296 0.000 1.117 80 A CA -0.716 51.432 52.037 0.186 0.000 0.785 80 A CB 0.962 19.910 19.000 -0.087 0.000 1.254 80 A HN 0.763 nan 8.150 nan 0.000 0.453 81 L N 1.551 122.874 121.223 0.167 0.000 2.346 81 L HA 0.688 5.035 4.340 0.011 0.000 0.274 81 L C 0.081 177.033 176.870 0.137 0.000 1.007 81 L CA -0.480 54.444 54.840 0.139 0.000 0.818 81 L CB 2.423 44.474 42.059 -0.015 0.000 1.284 81 L HN 0.884 nan 8.230 nan 0.000 0.424 82 S N 1.323 117.154 115.700 0.218 0.000 2.541 82 S HA 0.886 5.363 4.470 0.011 0.000 0.280 82 S C -0.841 173.823 174.600 0.107 0.000 1.112 82 S CA -0.773 57.556 58.200 0.215 0.000 0.925 82 S CB 2.177 65.673 63.200 0.493 0.000 1.067 82 S HN 0.701 nan 8.310 nan 0.000 0.479 83 A N 1.342 124.154 122.820 -0.013 0.000 2.330 83 A HA 0.883 5.210 4.320 0.011 0.000 0.327 83 A C -0.124 177.365 177.584 -0.159 0.000 1.155 83 A CA -0.720 51.269 52.037 -0.080 0.000 0.803 83 A CB 1.508 20.463 19.000 -0.074 0.000 1.208 83 A HN 1.146 nan 8.150 nan 0.000 0.477 84 S N 0.731 116.310 115.700 -0.202 0.000 2.570 84 S HA 0.522 4.999 4.470 0.011 0.000 0.286 84 S C -0.364 174.252 174.600 0.026 0.000 1.099 84 S CA -0.489 57.587 58.200 -0.206 0.000 0.913 84 S CB 0.488 63.293 63.200 -0.659 0.000 1.085 84 S HN 0.621 nan 8.310 nan 0.000 0.480 85 W N 1.829 122.957 121.300 -0.287 0.000 2.611 85 W HA 0.058 4.726 4.660 0.013 0.000 0.251 85 W C 1.485 177.858 176.519 -0.244 0.000 1.265 85 W CA 0.652 57.762 57.345 -0.391 0.000 1.295 85 W CB -0.595 28.383 29.460 -0.803 0.000 1.129 85 W HN 0.840 nan 8.180 nan 0.000 0.630 86 D N -0.224 120.266 120.400 0.149 0.000 2.338 86 D HA -0.091 4.556 4.640 0.011 0.000 0.239 86 D C 0.719 177.098 176.300 0.132 0.000 1.095 86 D CA 0.425 54.540 54.000 0.193 0.000 0.888 86 D CB -0.567 40.389 40.800 0.261 0.000 0.899 86 D HN 0.172 nan 8.370 nan 0.000 0.525 87 K N -1.789 118.654 120.400 0.071 0.000 3.509 87 K HA -0.148 4.179 4.320 0.011 0.000 0.302 87 K C 0.049 176.733 176.600 0.140 0.000 1.355 87 K CA 1.271 57.604 56.287 0.077 0.000 0.953 87 K CB -2.387 30.167 32.500 0.090 0.000 1.321 87 K HN 0.561 nan 8.250 nan 0.000 0.461 88 T N -1.540 113.099 114.554 0.141 0.000 2.916 88 T HA 0.772 5.129 4.350 0.011 0.000 0.292 88 T C -0.424 174.367 174.700 0.152 0.000 1.064 88 T CA -1.130 61.067 62.100 0.161 0.000 1.011 88 T CB 2.032 71.011 68.868 0.185 0.000 1.152 88 T HN 0.054 nan 8.240 nan 0.000 0.510 89 L N 0.530 121.798 121.223 0.076 0.000 2.319 89 L HA 0.765 5.111 4.340 0.011 0.000 0.267 89 L C 0.348 177.312 176.870 0.157 0.000 1.011 89 L CA -0.950 53.907 54.840 0.029 0.000 0.818 89 L CB 1.860 43.686 42.059 -0.389 0.000 1.316 89 L HN 0.653 nan 8.230 nan 0.000 0.432 90 R N 0.995 121.592 120.500 0.162 0.000 2.686 90 R HA 0.671 5.017 4.340 0.011 0.000 0.283 90 R C -1.605 174.677 176.300 -0.030 0.000 0.978 90 R CA -0.975 55.106 56.100 -0.031 0.000 0.897 90 R CB 2.381 32.377 30.300 -0.508 0.000 1.192 90 R HN 0.364 nan 8.270 nan 0.000 0.457 91 L N 2.693 123.931 121.223 0.025 0.000 2.282 91 L HA 0.511 4.858 4.340 0.011 0.000 0.288 91 L C -1.617 175.292 176.870 0.065 0.000 1.033 91 L CA -0.176 54.755 54.840 0.153 0.000 0.807 91 L CB 0.615 42.851 42.059 0.294 0.000 1.209 91 L HN 0.502 nan 8.230 nan 0.000 0.423 92 W N 3.196 124.659 121.300 0.272 0.000 2.627 92 W HA 0.383 5.052 4.660 0.016 0.000 0.339 92 W C -0.189 176.558 176.519 0.380 0.000 1.058 92 W CA -0.596 56.922 57.345 0.289 0.000 1.223 92 W CB 0.884 30.549 29.460 0.340 0.000 1.389 92 W HN 0.449 nan 8.180 nan 0.000 0.541 93 D N 1.656 122.318 120.400 0.436 0.000 2.336 93 D HA 0.062 4.708 4.640 0.011 0.000 0.249 93 D C 0.918 177.379 176.300 0.269 0.000 1.213 93 D CA 0.154 54.310 54.000 0.261 0.000 0.870 93 D CB 1.714 42.477 40.800 -0.061 0.000 1.076 93 D HN 0.223 nan 8.370 nan 0.000 0.483 94 V N 4.638 124.683 119.914 0.218 0.000 2.407 94 V HA -0.247 3.879 4.120 0.011 0.000 0.248 94 V C 2.476 178.657 176.094 0.145 0.000 1.055 94 V CA 2.081 64.561 62.300 0.300 0.000 1.049 94 V CB -0.634 31.277 31.823 0.148 0.000 0.662 94 V HN 0.709 nan 8.190 nan 0.000 0.455 95 A N 0.525 123.360 122.820 0.026 0.000 1.933 95 A HA -0.208 4.119 4.320 0.011 0.000 0.218 95 A C 2.429 179.977 177.584 -0.060 0.000 1.175 95 A CA 2.557 54.583 52.037 -0.017 0.000 0.628 95 A CB -0.637 18.346 19.000 -0.027 0.000 0.814 95 A HN 0.641 nan 8.150 nan 0.000 0.444 96 T N -5.978 108.529 114.554 -0.078 0.000 2.990 96 T HA 0.421 4.778 4.350 0.011 0.000 0.249 96 T C 1.426 175.989 174.700 -0.228 0.000 1.039 96 T CA 1.133 63.156 62.100 -0.129 0.000 1.036 96 T CB 0.289 69.091 68.868 -0.110 0.000 0.994 96 T HN 1.742 nan 8.240 nan 0.000 0.489 97 G N 2.282 110.909 108.800 -0.288 0.000 2.141 97 G HA2 -0.228 3.738 3.960 0.011 0.000 0.242 97 G HA3 -0.228 3.738 3.960 0.011 0.000 0.242 97 G C -0.191 174.662 174.900 -0.078 0.000 0.982 97 G CA 0.236 44.955 45.100 -0.635 0.000 0.662 97 G HN 1.042 nan 8.290 nan 0.000 0.527 98 E N 0.217 120.426 120.200 0.014 0.000 2.283 98 E HA 0.603 4.959 4.350 0.011 0.000 0.271 98 E C -0.524 176.082 176.600 0.010 0.000 1.031 98 E CA -0.526 55.875 56.400 0.001 0.000 0.868 98 E CB 1.075 30.657 29.700 -0.196 0.000 1.094 98 E HN 0.013 nan 8.360 nan 0.000 0.401 99 T N 2.483 116.894 114.554 -0.238 0.000 2.749 99 T HA 0.091 4.448 4.350 0.011 0.000 0.295 99 T C -0.023 174.509 174.700 -0.281 0.000 0.936 99 T CA -0.150 61.626 62.100 -0.540 0.000 1.060 99 T CB 0.103 68.500 68.868 -0.784 0.000 0.904 99 T HN 0.458 nan 8.240 nan 0.000 0.500 100 Y N 1.741 121.967 120.300 -0.123 0.000 2.347 100 Y HA 0.127 4.685 4.550 0.012 0.000 0.294 100 Y C 1.465 177.298 175.900 -0.112 0.000 1.117 100 Y CA -0.147 57.923 58.100 -0.050 0.000 1.184 100 Y CB 0.694 39.185 38.460 0.052 0.000 1.047 100 Y HN 0.418 nan 8.280 nan 0.000 0.546 101 Q N -0.088 119.718 119.800 0.010 0.000 2.353 101 Q HA 0.373 4.720 4.340 0.011 0.000 0.275 101 Q C -1.572 174.331 176.000 -0.161 0.000 1.029 101 Q CA -0.577 55.155 55.803 -0.119 0.000 0.848 101 Q CB 1.457 30.091 28.738 -0.173 0.000 1.390 101 Q HN 0.051 nan 8.270 nan 0.000 0.401 102 R N 2.276 122.624 120.500 -0.255 0.000 2.604 102 R HA 0.595 4.941 4.340 0.011 0.000 0.287 102 R C -0.793 175.312 176.300 -0.325 0.000 0.970 102 R CA -0.483 55.522 56.100 -0.159 0.000 0.946 102 R CB 1.245 31.469 30.300 -0.127 0.000 1.127 102 R HN 0.526 nan 8.270 nan 0.000 0.473 103 F N 1.882 121.674 119.950 -0.262 0.000 2.366 103 F HA 0.322 4.856 4.527 0.011 0.000 0.366 103 F C -0.308 175.307 175.800 -0.308 0.000 1.096 103 F CA -0.932 56.770 58.000 -0.498 0.000 1.060 103 F CB 1.516 39.844 39.000 -1.119 0.000 1.282 103 F HN 0.034 nan 8.300 nan 0.000 0.450 104 V N 2.106 122.101 119.914 0.134 0.000 2.513 104 V HA 0.837 4.964 4.120 0.011 0.000 0.299 104 V C 0.454 176.798 176.094 0.417 0.000 1.035 104 V CA -0.166 62.272 62.300 0.229 0.000 0.889 104 V CB 1.246 33.143 31.823 0.123 0.000 0.988 104 V HN 0.960 nan 8.190 nan 0.000 0.440 105 G N 2.098 111.102 108.800 0.341 0.000 3.845 105 G HA2 -0.041 3.926 3.960 0.011 0.000 0.198 105 G HA3 -0.041 3.926 3.960 0.011 0.000 0.198 105 G C 0.158 175.094 174.900 0.060 0.000 0.890 105 G CA -0.485 44.722 45.100 0.178 0.000 0.885 105 G HN 0.585 nan 8.290 nan 0.000 0.407 106 H N 1.155 120.362 119.070 0.227 0.000 2.690 106 H HA 0.339 4.901 4.556 0.011 0.000 0.365 106 H C 0.604 175.964 175.328 0.054 0.000 1.142 106 H CA 0.319 56.435 56.048 0.113 0.000 1.417 106 H CB 1.500 31.324 29.762 0.104 0.000 1.446 106 H HN 0.000 nan 8.280 nan 0.000 0.599 107 K N 0.688 121.185 120.400 0.162 0.000 2.374 107 K HA 0.142 4.468 4.320 0.011 0.000 0.196 107 K C 0.537 177.154 176.600 0.029 0.000 1.023 107 K CA 0.061 56.394 56.287 0.077 0.000 1.103 107 K CB 0.800 33.333 32.500 0.054 0.000 0.848 107 K HN 0.342 nan 8.250 nan 0.000 0.528 108 S N 0.060 115.757 115.700 -0.004 0.000 2.790 108 S HA 0.211 4.688 4.470 0.011 0.000 0.292 108 S C -1.685 172.783 174.600 -0.221 0.000 1.197 108 S CA -0.721 57.401 58.200 -0.130 0.000 0.851 108 S CB 0.755 63.833 63.200 -0.204 0.000 1.217 108 S HN 0.033 nan 8.310 nan 0.000 0.526 109 D N 1.765 121.922 120.400 -0.405 0.000 2.533 109 D HA 0.210 4.857 4.640 0.011 0.000 0.236 109 D C 0.320 176.330 176.300 -0.483 0.000 1.137 109 D CA 0.431 54.114 54.000 -0.528 0.000 0.867 109 D CB 0.250 40.429 40.800 -1.036 0.000 1.170 109 D HN 0.282 nan 8.370 nan 0.000 0.474 113 V N 2.984 122.879 119.914 -0.033 0.000 2.971 113 V HA 0.900 5.026 4.120 0.011 0.000 0.309 113 V C -1.765 174.319 176.094 -0.017 0.000 1.130 113 V CA -0.234 62.039 62.300 -0.045 0.000 0.964 113 V CB 2.180 33.948 31.823 -0.092 0.000 1.029 113 V HN 1.027 nan 8.190 nan 0.000 0.427 114 D N 2.893 123.287 120.400 -0.010 0.000 2.639 114 D HA 0.573 5.220 4.640 0.011 0.000 0.271 114 D C -1.650 174.660 176.300 0.017 0.000 1.254 114 D CA -0.177 53.833 54.000 0.016 0.000 0.810 114 D CB 2.428 43.253 40.800 0.041 0.000 1.351 114 D HN 0.766 nan 8.370 nan 0.000 0.427 115 I N 0.974 121.565 120.570 0.035 0.000 2.894 115 I HA 0.320 4.496 4.170 0.011 0.000 0.302 115 I C -0.899 175.254 176.117 0.060 0.000 1.188 115 I CA -0.791 60.535 61.300 0.043 0.000 1.014 115 I CB 1.766 39.787 38.000 0.035 0.000 1.242 115 I HN 0.388 nan 8.210 nan 0.000 0.430 116 D N 5.321 125.761 120.400 0.066 0.000 2.371 116 D HA 0.014 4.660 4.640 0.011 0.000 0.242 116 D C 0.543 176.882 176.300 0.064 0.000 1.218 116 D CA -0.257 53.783 54.000 0.068 0.000 0.945 116 D CB 1.009 41.853 40.800 0.072 0.000 1.137 116 D HN 0.435 nan 8.370 nan 0.000 0.464 117 K N 0.382 120.818 120.400 0.061 0.000 2.097 117 K HA -0.130 4.196 4.320 0.011 0.000 0.206 117 K C 1.634 178.269 176.600 0.057 0.000 1.049 117 K CA 1.456 57.779 56.287 0.058 0.000 0.933 117 K CB -0.160 32.372 32.500 0.053 0.000 0.717 117 K HN 0.396 nan 8.250 nan 0.000 0.442 118 K N -0.172 120.260 120.400 0.054 0.000 2.504 118 K HA 0.131 4.457 4.320 0.011 0.000 0.195 118 K C 0.282 176.912 176.600 0.050 0.000 1.036 118 K CA 0.570 56.887 56.287 0.049 0.000 0.984 118 K CB 0.008 32.535 32.500 0.045 0.000 0.788 118 K HN 0.274 nan 8.250 nan 0.000 0.488 119 A N 1.554 124.407 122.820 0.055 0.000 2.745 119 A HA -0.200 4.127 4.320 0.011 0.000 0.296 119 A C 0.544 178.153 177.584 0.041 0.000 1.500 119 A CA 0.825 52.891 52.037 0.050 0.000 0.766 119 A CB -2.366 16.665 19.000 0.051 0.000 1.030 119 A HN 0.475 nan 8.150 nan 0.000 0.489 123 I N 1.885 122.532 120.570 0.128 0.000 2.569 123 I HA 0.921 5.098 4.170 0.011 0.000 0.296 123 I C -0.397 175.799 176.117 0.130 0.000 1.028 123 I CA -0.312 61.081 61.300 0.156 0.000 1.082 123 I CB 2.209 40.253 38.000 0.074 0.000 1.264 123 I HN 0.588 nan 8.210 nan 0.000 0.429 124 S N 2.911 118.742 115.700 0.219 0.000 2.569 124 S HA 0.922 5.398 4.470 0.011 0.000 0.280 124 S C -0.471 174.203 174.600 0.124 0.000 1.111 124 S CA -0.611 57.701 58.200 0.187 0.000 0.887 124 S CB 1.651 65.074 63.200 0.371 0.000 1.095 124 S HN 1.184 nan 8.310 nan 0.000 0.476 125 G N -0.096 108.682 108.800 -0.037 0.000 2.524 125 G HA2 0.684 4.651 3.960 0.011 0.000 0.310 125 G HA3 0.684 4.651 3.960 0.011 0.000 0.310 125 G C -1.065 173.645 174.900 -0.316 0.000 1.279 125 G CA -0.680 44.344 45.100 -0.126 0.000 0.974 125 G HN 1.003 nan 8.290 nan 0.000 0.484 126 S N 0.160 115.649 115.700 -0.351 0.000 2.618 126 S HA 0.426 4.903 4.470 0.011 0.000 0.277 126 S C 0.827 175.240 174.600 -0.311 0.000 1.138 126 S CA -0.754 57.166 58.200 -0.466 0.000 0.844 126 S CB 1.695 64.437 63.200 -0.764 0.000 1.127 126 S HN 0.529 nan 8.310 nan 0.000 0.474 127 R N 0.540 120.764 120.500 -0.460 0.000 2.339 127 R HA 0.023 4.369 4.340 0.011 0.000 0.199 127 R C 0.483 176.657 176.300 -0.210 0.000 1.018 127 R CA 1.116 56.861 56.100 -0.591 0.000 1.036 127 R CB -0.265 29.209 30.300 -1.378 0.000 0.899 127 R HN 0.690 nan 8.270 nan 0.000 0.473 128 D N 0.139 120.466 120.400 -0.121 0.000 2.336 128 D HA -0.077 4.570 4.640 0.011 0.000 0.229 128 D C 0.153 176.503 176.300 0.085 0.000 1.061 128 D CA 0.138 54.151 54.000 0.020 0.000 0.875 128 D CB 0.047 40.882 40.800 0.057 0.000 0.904 128 D HN 0.016 nan 8.370 nan 0.000 0.525 129 K N -1.625 118.831 120.400 0.092 0.000 3.548 129 K HA -0.154 4.173 4.320 0.011 0.000 0.296 129 K C 0.144 176.817 176.600 0.122 0.000 1.324 129 K CA 1.325 57.693 56.287 0.134 0.000 0.976 129 K CB -2.439 30.154 32.500 0.155 0.000 1.294 129 K HN 0.553 nan 8.250 nan 0.000 0.464 130 T N -1.170 113.439 114.554 0.092 0.000 2.952 130 T HA 0.764 5.121 4.350 0.011 0.000 0.286 130 T C 0.096 174.836 174.700 0.066 0.000 1.024 130 T CA -0.983 61.163 62.100 0.077 0.000 1.029 130 T CB 1.924 70.834 68.868 0.069 0.000 1.094 130 T HN 0.173 nan 8.240 nan 0.000 0.515 131 I N 1.413 121.949 120.570 -0.056 0.000 2.406 131 I HA 0.453 4.629 4.170 0.011 0.000 0.290 131 I C 0.093 176.127 176.117 -0.138 0.000 0.999 131 I CA -0.919 60.321 61.300 -0.101 0.000 1.124 131 I CB 1.906 39.693 38.000 -0.356 0.000 1.289 131 I HN 0.550 nan 8.210 nan 0.000 0.441 132 K N 4.791 125.185 120.400 -0.011 0.000 2.203 132 K HA 0.724 5.050 4.320 0.011 0.000 0.251 132 K C -1.254 175.216 176.600 -0.217 0.000 0.944 132 K CA -0.782 55.347 56.287 -0.263 0.000 0.829 132 K CB 2.787 34.998 32.500 -0.483 0.000 1.125 132 K HN 0.258 nan 8.250 nan 0.000 0.430 133 V N 2.486 122.124 119.914 -0.460 0.000 2.417 133 V HA 0.453 4.580 4.120 0.011 0.000 0.291 133 V C -1.179 174.732 176.094 -0.304 0.000 1.024 133 V CA -0.866 61.299 62.300 -0.225 0.000 0.861 133 V CB 0.561 32.236 31.823 -0.246 0.000 0.985 133 V HN 0.685 nan 8.190 nan 0.000 0.436 134 W N 1.565 122.880 121.300 0.025 0.000 2.902 134 W HA 0.702 5.369 4.660 0.013 0.000 0.346 134 W C 0.500 177.095 176.519 0.127 0.000 1.139 134 W CA -0.864 56.547 57.345 0.110 0.000 1.139 134 W CB 1.083 30.719 29.460 0.294 0.000 1.439 134 W HN 0.619 nan 8.180 nan 0.000 0.558 135 T N -0.955 113.819 114.554 0.368 0.000 2.849 135 T HA 0.261 4.617 4.350 0.011 0.000 0.284 135 T C 0.990 175.879 174.700 0.315 0.000 1.004 135 T CA -0.599 61.648 62.100 0.245 0.000 1.021 135 T CB 0.740 69.688 68.868 0.133 0.000 1.013 135 T HN 0.585 nan 8.240 nan 0.000 0.527 136 I N -1.692 118.997 120.570 0.199 0.000 3.083 136 I HA 0.077 4.253 4.170 0.011 0.000 0.273 136 I C 1.172 177.354 176.117 0.108 0.000 1.297 136 I CA 0.660 62.079 61.300 0.199 0.000 1.452 136 I CB -0.436 37.599 38.000 0.059 0.000 1.078 136 I HN 0.307 nan 8.210 nan 0.000 0.484 137 K N 1.891 122.301 120.400 0.016 0.000 2.437 137 K HA 0.260 4.587 4.320 0.011 0.000 0.198 137 K C 1.257 177.695 176.600 -0.271 0.000 1.024 137 K CA 0.578 56.800 56.287 -0.108 0.000 1.148 137 K CB 0.236 32.694 32.500 -0.069 0.000 0.860 137 K HN 0.591 nan 8.250 nan 0.000 0.515 138 G N 1.664 110.195 108.800 -0.449 0.000 2.157 138 G HA2 -0.300 3.667 3.960 0.011 0.000 0.248 138 G HA3 -0.300 3.667 3.960 0.011 0.000 0.248 138 G C 0.002 174.839 174.900 -0.106 0.000 0.979 138 G CA 0.172 44.719 45.100 -0.922 0.000 0.650 138 G HN 0.428 nan 8.290 nan 0.000 0.529 139 Q N 0.223 120.070 119.800 0.078 0.000 2.294 139 Q HA 0.477 4.824 4.340 0.011 0.000 0.257 139 Q C 0.611 176.718 176.000 0.178 0.000 0.955 139 Q CA -0.571 55.302 55.803 0.117 0.000 0.936 139 Q CB 0.685 29.445 28.738 0.036 0.000 1.188 139 Q HN 0.486 nan 8.270 nan 0.000 0.420 140 C N 5.879 125.178 119.300 -0.001 0.000 2.629 140 C HA 0.181 4.647 4.460 0.011 0.000 0.410 140 C C 1.390 176.184 174.990 -0.326 0.000 1.339 140 C CA -0.352 58.362 59.018 -0.507 0.000 1.810 140 C CB -1.027 26.174 27.740 -0.899 0.000 2.549 140 C HN 1.062 nan 8.230 nan 0.000 0.589 141 L N 4.632 125.655 121.223 -0.334 0.000 2.200 141 L HA 0.349 4.695 4.340 0.011 0.000 0.200 141 L C 1.172 177.853 176.870 -0.315 0.000 1.072 141 L CA 0.821 55.537 54.840 -0.207 0.000 0.787 141 L CB -0.421 41.588 42.059 -0.083 0.000 0.957 141 L HN 0.813 nan 8.230 nan 0.000 0.459 142 A N -1.184 121.323 122.820 -0.522 0.000 2.612 142 A HA 0.670 4.996 4.320 0.011 0.000 0.293 142 A C -1.031 176.193 177.584 -0.601 0.000 1.075 142 A CA -0.355 51.313 52.037 -0.615 0.000 0.680 142 A CB 1.398 19.714 19.000 -1.140 0.000 1.279 142 A HN -0.082 nan 8.150 nan 0.000 0.411 143 T N 1.859 116.136 114.554 -0.460 0.000 2.809 143 T HA 0.549 4.906 4.350 0.011 0.000 0.284 143 T C -0.602 173.921 174.700 -0.296 0.000 0.992 143 T CA -0.202 61.678 62.100 -0.366 0.000 0.957 143 T CB 0.558 69.262 68.868 -0.273 0.000 0.942 143 T HN 0.464 nan 8.240 nan 0.000 0.439 144 L N 4.442 125.466 121.223 -0.332 0.000 2.276 144 L HA 0.543 4.890 4.340 0.011 0.000 0.286 144 L C -0.418 176.338 176.870 -0.191 0.000 1.061 144 L CA -0.729 53.913 54.840 -0.330 0.000 0.807 144 L CB 0.591 42.198 42.059 -0.754 0.000 1.177 144 L HN 0.381 nan 8.230 nan 0.000 0.429 145 L N 2.614 123.857 121.223 0.033 0.000 2.334 145 L HA 0.775 5.121 4.340 0.011 0.000 0.276 145 L C 0.800 177.863 176.870 0.322 0.000 1.014 145 L CA -0.147 54.774 54.840 0.134 0.000 0.815 145 L CB 1.750 43.859 42.059 0.084 0.000 1.268 145 L HN 0.835 nan 8.230 nan 0.000 0.428 146 G N -0.677 108.295 108.800 0.287 0.000 3.845 146 G HA2 -0.067 3.900 3.960 0.011 0.000 0.198 146 G HA3 -0.067 3.900 3.960 0.011 0.000 0.198 146 G C 0.102 175.053 174.900 0.086 0.000 0.890 146 G CA -0.522 44.703 45.100 0.208 0.000 0.885 146 G HN 0.501 nan 8.290 nan 0.000 0.407 147 H N 1.454 120.668 119.070 0.240 0.000 2.683 147 H HA 0.302 4.865 4.556 0.011 0.000 0.339 147 H C 0.256 175.646 175.328 0.104 0.000 1.081 147 H CA 0.147 56.293 56.048 0.163 0.000 1.432 147 H CB 1.181 31.047 29.762 0.173 0.000 1.462 147 H HN 0.110 nan 8.280 nan 0.000 0.557 148 N N 1.910 120.729 118.700 0.198 0.000 2.235 148 N HA 0.001 4.747 4.740 0.011 0.000 0.209 148 N C -0.223 175.334 175.510 0.080 0.000 1.122 148 N CA 0.374 53.490 53.050 0.109 0.000 0.845 148 N CB 0.808 39.333 38.487 0.062 0.000 1.004 148 N HN 0.629 nan 8.380 nan 0.000 0.499 149 D N -1.554 118.911 120.400 0.110 0.000 2.838 149 D HA 0.127 4.774 4.640 0.011 0.000 0.334 149 D C -0.775 175.609 176.300 0.141 0.000 1.315 149 D CA -0.482 53.536 54.000 0.030 0.000 0.917 149 D CB 0.665 41.415 40.800 -0.083 0.000 1.435 149 D HN -0.250 nan 8.370 nan 0.000 0.517 150 W N 0.861 122.130 121.300 -0.053 0.000 2.293 150 W HA 0.205 4.872 4.660 0.011 0.000 0.342 150 W C 0.236 176.660 176.519 -0.159 0.000 1.274 150 W CA -0.488 56.793 57.345 -0.106 0.000 1.290 150 W CB -0.411 28.973 29.460 -0.127 0.000 1.176 150 W HN -0.076 nan 8.180 nan 0.000 0.570 151 V N 3.847 123.772 119.914 0.019 0.000 2.432 151 V HA 0.074 4.201 4.120 0.011 0.000 0.275 151 V C 1.062 177.097 176.094 -0.098 0.000 1.043 151 V CA 0.081 62.289 62.300 -0.154 0.000 0.925 151 V CB 1.014 32.727 31.823 -0.183 0.000 0.985 151 V HN 0.687 nan 8.190 nan 0.000 0.466 152 S N 3.070 118.723 115.700 -0.078 0.000 2.475 152 S HA 0.199 4.676 4.470 0.011 0.000 0.224 152 S C 0.449 175.028 174.600 -0.035 0.000 1.042 152 S CA -0.058 58.121 58.200 -0.034 0.000 0.935 152 S CB 0.283 63.490 63.200 0.011 0.000 0.801 152 S HN 0.725 nan 8.310 nan 0.000 0.509 153 Q N 0.202 119.979 119.800 -0.037 0.000 2.386 153 Q HA 0.536 4.883 4.340 0.011 0.000 0.274 153 Q C -2.091 173.915 176.000 0.010 0.000 1.011 153 Q CA -0.729 55.070 55.803 -0.007 0.000 0.867 153 Q CB 2.504 31.253 28.738 0.019 0.000 1.409 153 Q HN 0.379 nan 8.270 nan 0.000 0.395 154 V N 0.383 120.309 119.914 0.020 0.000 2.709 154 V HA 0.859 4.986 4.120 0.011 0.000 0.308 154 V C -1.188 174.941 176.094 0.058 0.000 1.062 154 V CA -0.786 61.540 62.300 0.044 0.000 0.901 154 V CB 1.979 33.811 31.823 0.015 0.000 1.003 154 V HN 0.698 nan 8.190 nan 0.000 0.425 155 R N 2.490 123.041 120.500 0.084 0.000 2.673 155 R HA 0.667 5.013 4.340 0.011 0.000 0.281 155 R C -1.287 175.073 176.300 0.100 0.000 0.991 155 R CA -0.788 55.366 56.100 0.089 0.000 0.896 155 R CB 2.344 32.704 30.300 0.099 0.000 1.201 155 R HN 0.711 nan 8.270 nan 0.000 0.457 156 V N 2.736 122.705 119.914 0.092 0.000 2.530 156 V HA 0.161 4.287 4.120 0.011 0.000 0.282 156 V C 0.420 176.571 176.094 0.094 0.000 1.048 156 V CA -0.585 61.772 62.300 0.095 0.000 0.997 156 V CB 1.519 33.393 31.823 0.084 0.000 0.987 156 V HN 0.373 nan 8.190 nan 0.000 0.477 157 V N 8.207 128.179 119.914 0.096 0.000 2.455 157 V HA 0.217 4.343 4.120 0.011 0.000 0.273 157 V C -1.910 174.224 176.094 0.068 0.000 1.045 157 V CA -1.457 60.893 62.300 0.083 0.000 0.976 157 V CB 0.946 32.820 31.823 0.084 0.000 0.993 157 V HN 0.798 nan 8.190 nan 0.000 0.475 158 P HA 0.193 nan 4.420 nan 0.000 0.269 158 P C -0.755 176.567 177.300 0.036 0.000 1.209 158 P CA -0.049 63.077 63.100 0.043 0.000 0.776 158 P CB 0.491 32.209 31.700 0.030 0.000 0.876 167 V N 2.696 122.648 119.914 0.063 0.000 2.439 167 V HA 0.692 4.818 4.120 0.011 0.000 0.282 167 V C 0.301 176.459 176.094 0.107 0.000 1.039 167 V CA -0.125 62.226 62.300 0.085 0.000 0.913 167 V CB 1.685 33.566 31.823 0.096 0.000 0.983 167 V HN 0.885 nan 8.190 nan 0.000 0.460 168 T N 6.289 120.910 114.554 0.111 0.000 2.807 168 T HA 0.692 5.049 4.350 0.011 0.000 0.279 168 T C -0.279 174.514 174.700 0.155 0.000 0.993 168 T CA -0.215 61.969 62.100 0.140 0.000 0.970 168 T CB 1.193 70.132 68.868 0.119 0.000 0.950 168 T HN 0.665 nan 8.240 nan 0.000 0.441 169 I N 1.283 121.979 120.570 0.211 0.000 2.957 169 I HA 0.841 5.017 4.170 0.011 0.000 0.310 169 I C -0.902 175.396 176.117 0.300 0.000 1.063 169 I CA -1.665 59.760 61.300 0.208 0.000 1.033 169 I CB 1.961 40.055 38.000 0.157 0.000 1.230 169 I HN 0.689 nan 8.210 nan 0.000 0.447 170 I N 1.102 121.823 120.570 0.251 0.000 2.730 170 I HA 0.822 4.998 4.170 0.011 0.000 0.298 170 I C -0.615 175.665 176.117 0.272 0.000 1.089 170 I CA -0.515 60.950 61.300 0.276 0.000 1.041 170 I CB 2.178 40.259 38.000 0.135 0.000 1.235 170 I HN 0.830 nan 8.210 nan 0.000 0.423 171 S N 3.173 119.091 115.700 0.364 0.000 2.595 171 S HA 0.989 5.466 4.470 0.011 0.000 0.281 171 S C -0.735 174.028 174.600 0.272 0.000 1.117 171 S CA -0.573 57.823 58.200 0.326 0.000 0.873 171 S CB 2.023 65.528 63.200 0.508 0.000 1.108 171 S HN 1.349 nan 8.310 nan 0.000 0.477 172 A N 0.132 123.010 122.820 0.097 0.000 2.556 172 A HA 1.047 5.373 4.320 0.011 0.000 0.294 172 A C -0.022 177.476 177.584 -0.144 0.000 1.091 172 A CA -0.418 51.646 52.037 0.044 0.000 0.704 172 A CB 1.339 20.351 19.000 0.019 0.000 1.300 172 A HN 1.939 nan 8.150 nan 0.000 0.406 173 G N -0.589 108.150 108.800 -0.101 0.000 2.606 173 G HA2 0.444 4.411 3.960 0.011 0.000 0.300 173 G HA3 0.444 4.411 3.960 0.011 0.000 0.300 173 G C -0.724 174.166 174.900 -0.016 0.000 1.360 173 G CA -0.513 44.515 45.100 -0.120 0.000 0.783 173 G HN 0.450 nan 8.290 nan 0.000 0.484 174 N N 0.678 119.375 118.700 -0.006 0.000 2.434 174 N HA 0.062 4.808 4.740 0.011 0.000 0.196 174 N C 0.765 176.257 175.510 -0.031 0.000 1.183 174 N CA 0.673 53.699 53.050 -0.041 0.000 0.849 174 N CB 0.365 38.773 38.487 -0.131 0.000 0.992 174 N HN 0.610 nan 8.380 nan 0.000 0.460 175 D N -0.464 119.960 120.400 0.039 0.000 2.342 175 D HA 0.082 4.728 4.640 0.011 0.000 0.221 175 D C 0.010 176.360 176.300 0.083 0.000 1.101 175 D CA -0.231 53.808 54.000 0.064 0.000 0.837 175 D CB 0.234 41.108 40.800 0.123 0.000 0.938 175 D HN -0.235 nan 8.370 nan 0.000 0.508 179 K N 2.563 123.036 120.400 0.121 0.000 2.371 179 K HA 0.903 5.230 4.320 0.011 0.000 0.251 179 K C -0.546 176.075 176.600 0.034 0.000 0.934 179 K CA -0.513 55.743 56.287 -0.051 0.000 0.798 179 K CB 2.718 35.022 32.500 -0.328 0.000 1.204 179 K HN 0.905 nan 8.250 nan 0.000 0.427 180 A N 2.453 125.234 122.820 -0.065 0.000 2.304 180 A HA 0.672 4.999 4.320 0.011 0.000 0.323 180 A C -1.669 175.832 177.584 -0.138 0.000 1.195 180 A CA -0.583 51.494 52.037 0.067 0.000 0.826 180 A CB 0.251 19.368 19.000 0.194 0.000 1.184 180 A HN 0.647 nan 8.150 nan 0.000 0.496 181 W N 1.074 122.422 121.300 0.079 0.000 2.761 181 W HA 0.492 5.159 4.660 0.011 0.000 0.340 181 W C 0.040 176.605 176.519 0.078 0.000 1.072 181 W CA -0.762 56.627 57.345 0.072 0.000 1.215 181 W CB 1.288 30.799 29.460 0.086 0.000 1.420 181 W HN 0.644 nan 8.180 nan 0.000 0.519 182 N N 2.862 121.733 118.700 0.284 0.000 2.462 182 N HA 0.181 4.927 4.740 0.011 0.000 0.242 182 N C 0.460 176.097 175.510 0.213 0.000 1.010 182 N CA -0.072 53.091 53.050 0.188 0.000 0.939 182 N CB 0.902 39.450 38.487 0.102 0.000 1.127 182 N HN 0.618 nan 8.380 nan 0.000 0.509 183 L N 3.010 124.357 121.223 0.205 0.000 2.275 183 L HA -0.059 4.288 4.340 0.011 0.000 0.215 183 L C 1.358 178.236 176.870 0.014 0.000 1.119 183 L CA 0.763 55.751 54.840 0.246 0.000 0.790 183 L CB -0.182 42.018 42.059 0.236 0.000 0.919 183 L HN 0.594 nan 8.230 nan 0.000 0.443 184 N N -0.696 117.982 118.700 -0.036 0.000 2.453 184 N HA -0.144 4.603 4.740 0.011 0.000 0.183 184 N C 1.260 176.621 175.510 -0.249 0.000 1.041 184 N CA 0.507 53.468 53.050 -0.148 0.000 0.900 184 N CB 0.234 38.682 38.487 -0.065 0.000 0.961 184 N HN 0.365 nan 8.380 nan 0.000 0.443 185 Q N -0.671 119.029 119.800 -0.167 0.000 2.185 185 Q HA 0.127 4.473 4.340 0.011 0.000 0.234 185 Q C -0.394 175.603 176.000 -0.006 0.000 0.819 185 Q CA -0.166 55.565 55.803 -0.121 0.000 0.961 185 Q CB 0.644 29.375 28.738 -0.011 0.000 1.140 185 Q HN 0.173 nan 8.270 nan 0.000 0.492 186 F N 1.280 121.278 119.950 0.080 0.000 3.079 186 F HA -0.273 4.261 4.527 0.011 0.000 0.274 186 F C 0.139 176.045 175.800 0.175 0.000 0.940 186 F CA 0.899 58.958 58.000 0.098 0.000 0.932 186 F CB -2.326 36.698 39.000 0.040 0.000 0.891 186 F HN 0.117 nan 8.300 nan 0.000 0.722 187 Q N -0.807 119.210 119.800 0.363 0.000 2.421 187 Q HA 0.620 4.967 4.340 0.011 0.000 0.280 187 Q C -0.384 175.743 176.000 0.210 0.000 1.085 187 Q CA -1.556 54.414 55.803 0.279 0.000 0.807 187 Q CB 2.861 31.678 28.738 0.131 0.000 1.405 187 Q HN 0.126 nan 8.270 nan 0.000 0.419 188 I N 1.396 121.949 120.570 -0.028 0.000 2.710 188 I HA -0.112 4.064 4.170 0.011 0.000 0.286 188 I C 0.905 176.883 176.117 -0.232 0.000 1.181 188 I CA 1.163 62.216 61.300 -0.411 0.000 1.430 188 I CB 0.606 38.229 38.000 -0.629 0.000 1.367 188 I HN 0.803 nan 8.210 nan 0.000 0.577 189 E N 5.632 125.690 120.200 -0.237 0.000 2.372 189 E HA 0.419 4.776 4.350 0.011 0.000 0.201 189 E C -0.319 176.158 176.600 -0.206 0.000 0.938 189 E CA 0.331 56.647 56.400 -0.140 0.000 0.944 189 E CB 0.442 30.117 29.700 -0.042 0.000 0.937 189 E HN 0.740 nan 8.360 nan 0.000 0.495 190 A N 0.764 123.399 122.820 -0.307 0.000 2.555 190 A HA 0.391 4.718 4.320 0.011 0.000 0.297 190 A C -1.896 175.355 177.584 -0.555 0.000 1.060 190 A CA -0.817 50.950 52.037 -0.449 0.000 0.710 190 A CB 1.453 20.133 19.000 -0.533 0.000 1.282 190 A HN 0.067 nan 8.150 nan 0.000 0.399 191 D N 1.273 121.329 120.400 -0.573 0.000 2.280 191 D HA 0.561 5.208 4.640 0.011 0.000 0.236 191 D C -1.283 174.651 176.300 -0.610 0.000 1.082 191 D CA 0.460 54.177 54.000 -0.471 0.000 0.834 191 D CB 0.784 41.395 40.800 -0.315 0.000 1.100 191 D HN 0.285 nan 8.370 nan 0.000 0.486 192 F N 3.010 122.730 119.950 -0.383 0.000 2.308 192 F HA 0.391 4.925 4.527 0.012 0.000 0.370 192 F C 0.623 176.185 175.800 -0.396 0.000 1.100 192 F CA -0.655 56.977 58.000 -0.613 0.000 1.108 192 F CB 0.547 38.680 39.000 -1.445 0.000 1.293 192 F HN 0.069 nan 8.300 nan 0.000 0.478 193 I N 1.974 122.583 120.570 0.065 0.000 2.428 193 I HA 0.637 4.814 4.170 0.011 0.000 0.296 193 I C 0.939 177.285 176.117 0.382 0.000 0.985 193 I CA -0.145 61.258 61.300 0.172 0.000 1.260 193 I CB 1.568 39.617 38.000 0.082 0.000 1.389 193 I HN 0.791 nan 8.210 nan 0.000 0.484 194 G N 3.167 112.153 108.800 0.311 0.000 3.655 194 G HA2 -0.086 3.880 3.960 0.011 0.000 0.219 194 G HA3 -0.086 3.880 3.960 0.011 0.000 0.219 194 G C 0.154 175.100 174.900 0.076 0.000 0.933 194 G CA -0.548 44.665 45.100 0.188 0.000 0.856 194 G HN 0.533 nan 8.290 nan 0.000 0.523 195 H N 1.200 120.410 119.070 0.232 0.000 2.732 195 H HA 0.298 4.861 4.556 0.011 0.000 0.351 195 H C 0.392 175.769 175.328 0.082 0.000 1.090 195 H CA 0.324 56.458 56.048 0.142 0.000 1.431 195 H CB 1.248 31.106 29.762 0.160 0.000 1.447 195 H HN 0.107 nan 8.280 nan 0.000 0.582 196 N N 0.697 119.508 118.700 0.185 0.000 2.205 196 N HA -0.014 4.733 4.740 0.011 0.000 0.201 196 N C -0.103 175.452 175.510 0.075 0.000 1.128 196 N CA 0.064 53.174 53.050 0.099 0.000 0.867 196 N CB 0.700 39.221 38.487 0.058 0.000 0.996 196 N HN 0.544 nan 8.380 nan 0.000 0.503 197 S N -0.966 114.787 115.700 0.088 0.000 2.638 197 S HA 0.417 4.894 4.470 0.011 0.000 0.274 197 S C -0.719 173.877 174.600 -0.006 0.000 1.157 197 S CA -0.930 57.286 58.200 0.028 0.000 0.826 197 S CB 1.276 64.482 63.200 0.009 0.000 1.139 197 S HN -0.131 nan 8.310 nan 0.000 0.474 198 N N 0.844 119.525 118.700 -0.031 0.000 2.292 198 N HA 0.158 4.905 4.740 0.011 0.000 0.258 198 N C -0.658 174.797 175.510 -0.093 0.000 1.261 198 N CA 0.523 53.544 53.050 -0.048 0.000 0.845 198 N CB -0.436 38.030 38.487 -0.034 0.000 1.064 198 N HN 0.607 nan 8.380 nan 0.000 0.471 199 I N 2.249 122.751 120.570 -0.114 0.000 2.315 199 I HA 0.165 4.341 4.170 0.011 0.000 0.291 199 I C 1.082 177.148 176.117 -0.085 0.000 1.006 199 I CA -0.524 60.667 61.300 -0.182 0.000 1.265 199 I CB 0.947 38.804 38.000 -0.238 0.000 1.387 199 I HN 0.353 nan 8.210 nan 0.000 0.475 200 N N 2.759 121.412 118.700 -0.078 0.000 2.402 200 N HA 0.028 4.775 4.740 0.011 0.000 0.174 200 N C 0.498 176.015 175.510 0.012 0.000 1.027 200 N CA 0.579 53.626 53.050 -0.005 0.000 0.891 200 N CB 0.560 39.044 38.487 -0.004 0.000 1.016 200 N HN 0.650 nan 8.380 nan 0.000 0.439 201 T N 0.043 114.588 114.554 -0.016 0.000 2.889 201 T HA 0.613 4.970 4.350 0.011 0.000 0.315 201 T C -1.840 172.868 174.700 0.013 0.000 1.291 201 T CA -0.801 61.306 62.100 0.012 0.000 1.028 201 T CB 0.849 69.732 68.868 0.026 0.000 1.235 201 T HN 0.078 nan 8.240 nan 0.000 0.491 202 L N 0.941 122.188 121.223 0.041 0.000 2.479 202 L HA 1.006 5.353 4.340 0.011 0.000 0.255 202 L C -1.213 175.711 176.870 0.090 0.000 1.026 202 L CA -0.694 54.187 54.840 0.068 0.000 0.842 202 L CB 2.084 44.187 42.059 0.074 0.000 1.444 202 L HN 0.766 nan 8.230 nan 0.000 0.409 203 T N 0.431 115.063 114.554 0.130 0.000 2.885 203 T HA 0.769 5.125 4.350 0.011 0.000 0.322 203 T C -1.510 173.373 174.700 0.306 0.000 1.387 203 T CA 0.136 62.352 62.100 0.193 0.000 1.041 203 T CB 1.713 70.695 68.868 0.189 0.000 1.287 203 T HN 1.195 nan 8.240 nan 0.000 0.491 204 A N 2.353 125.341 122.820 0.280 0.000 2.324 204 A HA 0.762 5.089 4.320 0.011 0.000 0.330 204 A C 0.580 178.255 177.584 0.151 0.000 1.165 204 A CA -0.318 51.847 52.037 0.213 0.000 0.813 204 A CB 0.671 19.736 19.000 0.109 0.000 1.197 204 A HN 1.381 nan 8.150 nan 0.000 0.484 205 S N 2.250 117.804 115.700 -0.244 0.000 2.576 205 S HA 0.203 4.680 4.470 0.011 0.000 0.272 205 S C -1.909 172.543 174.600 -0.247 0.000 1.352 205 S CA -0.403 57.364 58.200 -0.722 0.000 1.021 205 S CB 0.128 62.794 63.200 -0.890 0.000 0.887 205 S HN 0.458 nan 8.310 nan 0.000 0.542 206 P HA -0.096 nan 4.420 nan 0.000 0.219 206 P C 0.719 177.974 177.300 -0.075 0.000 1.146 206 P CA 1.368 64.416 63.100 -0.087 0.000 0.808 206 P CB -0.150 31.491 31.700 -0.099 0.000 0.779 207 D N -1.960 118.379 120.400 -0.102 0.000 2.340 207 D HA 0.090 4.737 4.640 0.011 0.000 0.220 207 D C 1.345 177.622 176.300 -0.037 0.000 1.039 207 D CA 0.427 54.394 54.000 -0.056 0.000 0.866 207 D CB -1.104 39.669 40.800 -0.044 0.000 0.913 207 D HN 0.163 nan 8.370 nan 0.000 0.523 208 G N 0.410 109.181 108.800 -0.048 0.000 2.168 208 G HA2 -0.360 3.606 3.960 0.011 0.000 0.257 208 G HA3 -0.360 3.606 3.960 0.011 0.000 0.257 208 G C 1.033 175.930 174.900 -0.005 0.000 0.997 208 G CA 1.209 46.301 45.100 -0.013 0.000 0.708 208 G HN 0.611 nan 8.290 nan 0.000 0.520 209 T N -2.438 112.099 114.554 -0.028 0.000 3.040 209 T HA 0.569 4.925 4.350 0.011 0.000 0.252 209 T C 1.009 175.710 174.700 0.002 0.000 1.064 209 T CA 0.633 62.731 62.100 -0.002 0.000 1.110 209 T CB 0.382 69.250 68.868 0.001 0.000 0.921 209 T HN 0.449 nan 8.240 nan 0.000 0.480 210 L N 0.996 122.194 121.223 -0.043 0.000 2.342 210 L HA 0.663 5.010 4.340 0.011 0.000 0.271 210 L C -0.782 176.119 176.870 0.052 0.000 1.008 210 L CA -1.413 53.423 54.840 -0.006 0.000 0.818 210 L CB 2.289 44.324 42.059 -0.041 0.000 1.296 210 L HN 0.084 nan 8.230 nan 0.000 0.427 211 I N 1.534 122.172 120.570 0.114 0.000 2.433 211 I HA 0.613 4.789 4.170 0.011 0.000 0.292 211 I C -0.192 176.117 176.117 0.320 0.000 1.001 211 I CA -0.508 60.898 61.300 0.178 0.000 1.119 211 I CB 2.076 40.048 38.000 -0.045 0.000 1.289 211 I HN 0.634 nan 8.210 nan 0.000 0.438 212 A N 4.628 127.640 122.820 0.321 0.000 2.331 212 A HA 0.849 5.176 4.320 0.011 0.000 0.320 212 A C -0.431 177.257 177.584 0.173 0.000 1.138 212 A CA -0.430 51.716 52.037 0.181 0.000 0.790 212 A CB 1.218 20.204 19.000 -0.024 0.000 1.206 212 A HN 0.720 nan 8.150 nan 0.000 0.470 213 S N 0.568 116.410 115.700 0.236 0.000 2.546 213 S HA 0.950 5.427 4.470 0.011 0.000 0.274 213 S C -0.576 174.142 174.600 0.196 0.000 1.121 213 S CA -0.097 58.248 58.200 0.243 0.000 0.887 213 S CB 1.740 65.200 63.200 0.433 0.000 1.094 213 S HN 2.420 nan 8.310 nan 0.000 0.474 214 A N 0.557 123.377 122.820 -0.001 0.000 2.586 214 A HA 0.992 5.318 4.320 0.011 0.000 0.291 214 A C -0.056 177.435 177.584 -0.156 0.000 1.062 214 A CA -0.265 51.743 52.037 -0.047 0.000 0.666 214 A CB 0.789 19.773 19.000 -0.027 0.000 1.281 214 A HN 2.014 nan 8.150 nan 0.000 0.421 215 G N -0.057 108.647 108.800 -0.160 0.000 2.899 215 G HA2 0.443 4.410 3.960 0.011 0.000 0.137 215 G HA3 0.443 4.410 3.960 0.011 0.000 0.137 215 G C 0.627 175.414 174.900 -0.190 0.000 1.198 215 G CA 0.557 45.547 45.100 -0.182 0.000 1.126 215 G HN 0.916 nan 8.290 nan 0.000 0.589 216 K N 0.787 121.099 120.400 -0.146 0.000 2.044 216 K HA -0.121 4.206 4.320 0.011 0.000 0.210 216 K C 1.831 178.366 176.600 -0.109 0.000 1.049 216 K CA 2.696 58.903 56.287 -0.133 0.000 0.927 216 K CB -0.412 32.046 32.500 -0.069 0.000 0.713 216 K HN 0.474 nan 8.250 nan 0.000 0.443 217 D N -1.759 118.603 120.400 -0.062 0.000 2.349 217 D HA 0.083 4.729 4.640 0.011 0.000 0.224 217 D C 1.029 177.302 176.300 -0.045 0.000 1.029 217 D CA 0.776 54.754 54.000 -0.038 0.000 0.879 217 D CB -0.272 40.526 40.800 -0.004 0.000 0.906 217 D HN 0.377 nan 8.370 nan 0.000 0.528 218 G N -0.125 108.631 108.800 -0.073 0.000 2.155 218 G HA2 -0.289 3.677 3.960 0.011 0.000 0.257 218 G HA3 -0.289 3.677 3.960 0.011 0.000 0.257 218 G C -0.147 174.731 174.900 -0.036 0.000 0.983 218 G CA 0.032 45.090 45.100 -0.070 0.000 0.676 218 G HN 0.374 nan 8.290 nan 0.000 0.528 219 E N 0.380 120.575 120.200 -0.008 0.000 2.105 219 E HA 0.485 4.841 4.350 0.011 0.000 0.285 219 E C 1.102 177.715 176.600 0.021 0.000 1.055 219 E CA -0.158 56.240 56.400 -0.004 0.000 0.843 219 E CB 0.832 30.538 29.700 0.012 0.000 1.067 219 E HN 0.524 nan 8.360 nan 0.000 0.398 223 W N 2.310 123.466 121.300 -0.241 0.000 2.736 223 W HA 0.475 5.142 4.660 0.010 0.000 0.335 223 W C 0.623 177.067 176.519 -0.125 0.000 1.059 223 W CA -0.464 56.759 57.345 -0.203 0.000 1.226 223 W CB 1.006 30.194 29.460 -0.454 0.000 1.416 223 W HN 0.414 nan 8.180 nan 0.000 0.505 224 N N 3.182 122.010 118.700 0.212 0.000 2.415 224 N HA 0.012 4.759 4.740 0.011 0.000 0.246 224 N C 0.537 176.203 175.510 0.260 0.000 1.078 224 N CA -0.087 53.066 53.050 0.173 0.000 0.942 224 N CB 0.962 39.532 38.487 0.139 0.000 1.140 224 N HN 0.599 nan 8.380 nan 0.000 0.501 225 L N 5.633 126.965 121.223 0.182 0.000 1.970 225 L HA -0.069 4.277 4.340 0.011 0.000 0.212 225 L C 2.069 179.080 176.870 0.235 0.000 1.071 225 L CA 2.263 57.248 54.840 0.240 0.000 0.751 225 L CB -1.073 41.059 42.059 0.122 0.000 0.889 225 L HN 0.635 nan 8.230 nan 0.000 0.432 226 A N -0.566 122.337 122.820 0.139 0.000 1.908 226 A HA -0.119 4.208 4.320 0.011 0.000 0.218 226 A C 2.327 179.965 177.584 0.089 0.000 1.181 226 A CA 1.991 54.086 52.037 0.096 0.000 0.627 226 A CB -1.228 17.812 19.000 0.067 0.000 0.818 226 A HN 0.604 nan 8.150 nan 0.000 0.445 227 A N -1.440 121.444 122.820 0.107 0.000 2.167 227 A HA 0.194 4.520 4.320 0.011 0.000 0.214 227 A C 1.040 178.678 177.584 0.091 0.000 1.151 227 A CA 0.934 53.022 52.037 0.086 0.000 0.735 227 A CB -0.431 18.621 19.000 0.086 0.000 0.802 227 A HN 0.523 nan 8.150 nan 0.000 0.467 228 K N -1.008 119.486 120.400 0.156 0.000 3.096 228 K HA -0.178 4.149 4.320 0.011 0.000 0.266 228 K C -0.634 176.036 176.600 0.118 0.000 1.043 228 K CA 1.173 57.490 56.287 0.050 0.000 0.758 228 K CB -1.449 30.944 32.500 -0.179 0.000 1.260 228 K HN 0.595 nan 8.250 nan 0.000 0.481 229 K N -0.515 120.092 120.400 0.345 0.000 2.435 229 K HA 0.656 4.983 4.320 0.011 0.000 0.251 229 K C -0.173 176.685 176.600 0.430 0.000 0.954 229 K CA -0.400 56.072 56.287 0.310 0.000 0.820 229 K CB 2.082 34.675 32.500 0.154 0.000 1.292 229 K HN 0.168 nan 8.250 nan 0.000 0.436 233 T N 2.976 117.525 114.554 -0.009 0.000 2.824 233 T HA 0.664 5.020 4.350 0.011 0.000 0.282 233 T C -0.878 173.807 174.700 -0.026 0.000 0.993 233 T CA -0.662 61.365 62.100 -0.122 0.000 0.967 233 T CB 1.173 69.936 68.868 -0.175 0.000 0.960 233 T HN 0.641 nan 8.240 nan 0.000 0.441 234 L N 2.276 123.427 121.223 -0.120 0.000 2.295 234 L HA 0.467 4.814 4.340 0.011 0.000 0.285 234 L C 0.375 177.135 176.870 -0.182 0.000 1.035 234 L CA -0.744 53.966 54.840 -0.218 0.000 0.806 234 L CB 1.513 43.225 42.059 -0.577 0.000 1.214 234 L HN 0.572 nan 8.230 nan 0.000 0.426 235 S N 1.972 117.627 115.700 -0.074 0.000 2.416 235 S HA 0.309 4.786 4.470 0.011 0.000 0.287 235 S C 0.810 175.460 174.600 0.083 0.000 1.139 235 S CA -0.415 57.781 58.200 -0.008 0.000 1.058 235 S CB 1.461 64.666 63.200 0.009 0.000 0.967 235 S HN 0.757 nan 8.310 nan 0.000 0.495 236 A N 3.061 125.922 122.820 0.069 0.000 2.267 236 A HA 0.150 4.477 4.320 0.011 0.000 0.213 236 A C 1.388 179.000 177.584 0.047 0.000 1.192 236 A CA 0.026 52.146 52.037 0.140 0.000 0.851 236 A CB -0.092 18.980 19.000 0.119 0.000 0.881 236 A HN 0.741 nan 8.150 nan 0.000 0.494 237 Q N -0.546 119.263 119.800 0.016 0.000 3.303 237 Q HA -0.184 4.162 4.340 0.011 0.000 0.206 237 Q C -0.535 175.447 176.000 -0.031 0.000 2.771 237 Q CA 2.194 57.994 55.803 -0.005 0.000 0.261 237 Q CB -1.766 26.972 28.738 0.000 0.000 0.203 237 Q HN 0.706 nan 8.270 nan 0.000 0.468 238 D N 1.284 121.656 120.400 -0.045 0.000 2.385 238 D HA 0.303 4.950 4.640 0.011 0.000 0.254 238 D C 0.108 176.319 176.300 -0.148 0.000 1.053 238 D CA -0.481 53.470 54.000 -0.082 0.000 0.992 238 D CB 0.746 41.502 40.800 -0.074 0.000 1.145 238 D HN 0.200 nan 8.370 nan 0.000 0.523 239 E N 0.457 120.521 120.200 -0.226 0.000 2.529 239 E HA 0.070 4.427 4.350 0.011 0.000 0.259 239 E C -0.955 175.280 176.600 -0.608 0.000 0.966 239 E CA -0.104 56.045 56.400 -0.417 0.000 0.937 239 E CB 0.591 29.976 29.700 -0.525 0.000 0.923 239 E HN 0.037 nan 8.360 nan 0.000 0.468 240 V N 6.567 126.175 119.914 -0.510 0.000 2.407 240 V HA 0.120 4.247 4.120 0.011 0.000 0.278 240 V C 0.150 175.948 176.094 -0.493 0.000 1.037 240 V CA -0.191 61.876 62.300 -0.389 0.000 0.900 240 V CB 0.977 32.696 31.823 -0.173 0.000 0.983 240 V HN 0.711 nan 8.190 nan 0.000 0.459 241 F N 1.631 121.558 119.950 -0.038 0.000 2.559 241 F HA 0.305 4.839 4.527 0.013 0.000 0.286 241 F C 1.250 177.039 175.800 -0.018 0.000 1.108 241 F CA 0.341 58.331 58.000 -0.016 0.000 1.436 241 F CB 0.484 39.478 39.000 -0.010 0.000 1.130 241 F HN 0.506 nan 8.300 nan 0.000 0.584 242 S N 0.037 115.810 115.700 0.122 0.000 2.536 242 S HA 0.725 5.202 4.470 0.011 0.000 0.271 242 S C -1.394 173.214 174.600 0.014 0.000 1.134 242 S CA -0.556 57.679 58.200 0.059 0.000 0.897 242 S CB 0.923 64.151 63.200 0.045 0.000 1.094 242 S HN 0.030 nan 8.310 nan 0.000 0.473 243 L N 2.738 123.964 121.223 0.006 0.000 2.362 243 L HA 0.944 5.290 4.340 0.011 0.000 0.271 243 L C -0.457 176.416 176.870 0.005 0.000 1.002 243 L CA -0.775 54.048 54.840 -0.028 0.000 0.818 243 L CB 2.089 44.102 42.059 -0.075 0.000 1.298 243 L HN 0.837 nan 8.230 nan 0.000 0.420 244 A N 2.534 125.370 122.820 0.027 0.000 2.466 244 A HA 0.628 4.955 4.320 0.011 0.000 0.284 244 A C -1.225 176.570 177.584 0.351 0.000 1.049 244 A CA -0.435 51.727 52.037 0.207 0.000 0.760 244 A CB 0.555 19.708 19.000 0.255 0.000 1.274 244 A HN 0.410 nan 8.150 nan 0.000 0.412 245 F N 1.750 121.888 119.950 0.313 0.000 2.484 245 F HA 0.363 4.896 4.527 0.011 0.000 0.360 245 F C 1.527 177.308 175.800 -0.031 0.000 1.101 245 F CA 0.872 58.984 58.000 0.188 0.000 1.251 245 F CB 1.325 40.381 39.000 0.094 0.000 1.132 245 F HN 0.582 nan 8.300 nan 0.000 0.570 246 S N 5.209 120.793 115.700 -0.194 0.000 2.560 246 S HA 0.098 4.575 4.470 0.011 0.000 0.284 246 S C -1.142 173.200 174.600 -0.430 0.000 1.327 246 S CA -1.177 56.451 58.200 -0.954 0.000 1.055 246 S CB 0.700 63.319 63.200 -0.967 0.000 0.868 246 S HN 0.462 nan 8.310 nan 0.000 0.506 247 P HA -0.039 nan 4.420 nan 0.000 0.222 247 P C 0.398 177.547 177.300 -0.252 0.000 1.153 247 P CA 1.042 64.025 63.100 -0.195 0.000 0.798 247 P CB -0.061 31.581 31.700 -0.097 0.000 0.796 248 N N -1.686 116.804 118.700 -0.349 0.000 2.193 248 N HA 0.069 4.816 4.740 0.011 0.000 0.210 248 N C 0.576 175.803 175.510 -0.473 0.000 1.215 248 N CA -0.081 52.760 53.050 -0.349 0.000 0.901 248 N CB 0.306 38.634 38.487 -0.266 0.000 1.060 248 N HN 0.024 nan 8.380 nan 0.000 0.508 249 R N -0.258 119.892 120.500 -0.584 0.000 2.832 249 R HA 0.323 4.669 4.340 0.011 0.000 0.271 249 R C -0.873 175.142 176.300 -0.475 0.000 0.996 249 R CA -0.763 54.933 56.100 -0.674 0.000 0.977 249 R CB 1.083 30.676 30.300 -1.178 0.000 1.168 249 R HN -0.017 nan 8.270 nan 0.000 0.482 250 Y N 0.927 121.157 120.300 -0.117 0.000 2.971 250 Y HA 0.072 4.629 4.550 0.012 0.000 0.384 250 Y C -0.516 175.631 175.900 0.411 0.000 1.166 250 Y CA 0.002 58.175 58.100 0.121 0.000 1.973 250 Y CB -0.096 38.437 38.460 0.122 0.000 2.082 250 Y HN 0.240 nan 8.280 nan 0.000 0.420 251 W N 1.451 122.811 121.300 0.101 0.000 2.736 251 W HA 0.574 5.240 4.660 0.009 0.000 0.335 251 W C -1.298 175.336 176.519 0.191 0.000 1.059 251 W CA -1.847 55.555 57.345 0.095 0.000 1.226 251 W CB 1.543 30.989 29.460 -0.024 0.000 1.416 251 W HN -0.146 nan 8.180 nan 0.000 0.505 252 L N 3.127 124.577 121.223 0.379 0.000 2.372 252 L HA 0.823 5.170 4.340 0.011 0.000 0.274 252 L C -0.486 176.530 176.870 0.244 0.000 0.988 252 L CA -0.668 54.285 54.840 0.189 0.000 0.833 252 L CB 1.009 43.048 42.059 -0.033 0.000 1.236 252 L HN 0.431 nan 8.230 nan 0.000 0.410 253 A N 4.375 127.359 122.820 0.273 0.000 2.301 253 A HA 0.911 5.237 4.320 0.011 0.000 0.312 253 A C -0.444 177.172 177.584 0.054 0.000 1.182 253 A CA 0.032 52.162 52.037 0.155 0.000 0.826 253 A CB 0.904 19.969 19.000 0.108 0.000 1.134 253 A HN 1.154 nan 8.150 nan 0.000 0.501 254 A N 1.827 124.665 122.820 0.030 0.000 2.357 254 A HA 0.693 5.020 4.320 0.011 0.000 0.295 254 A C 0.071 177.636 177.584 -0.032 0.000 1.121 254 A CA 0.079 52.128 52.037 0.021 0.000 0.742 254 A CB 0.727 19.791 19.000 0.107 0.000 1.181 254 A HN 2.066 nan 8.150 nan 0.000 0.454 255 A N 2.765 125.566 122.820 -0.032 0.000 2.350 255 A HA 0.608 4.935 4.320 0.011 0.000 0.293 255 A C 0.729 178.355 177.584 0.070 0.000 1.231 255 A CA 0.538 52.559 52.037 -0.026 0.000 0.883 255 A CB -0.479 18.498 19.000 -0.039 0.000 1.133 255 A HN 1.588 nan 8.150 nan 0.000 0.533 256 T N -1.027 113.550 114.554 0.039 0.000 2.927 256 T HA 0.613 4.969 4.350 0.011 0.000 0.286 256 T C 1.135 175.877 174.700 0.070 0.000 1.040 256 T CA 0.000 62.117 62.100 0.029 0.000 1.010 256 T CB 1.478 70.320 68.868 -0.044 0.000 1.177 256 T HN 1.072 nan 8.240 nan 0.000 0.546 257 A N 0.458 123.266 122.820 -0.019 0.000 2.125 257 A HA 0.085 4.412 4.320 0.011 0.000 0.219 257 A C 2.116 179.626 177.584 -0.122 0.000 1.156 257 A CA 1.865 53.755 52.037 -0.244 0.000 0.671 257 A CB -1.264 17.606 19.000 -0.217 0.000 0.794 257 A HN 1.160 nan 8.150 nan 0.000 0.459 258 T N -5.293 109.242 114.554 -0.032 0.000 3.040 258 T HA 0.519 4.876 4.350 0.011 0.000 0.266 258 T C 0.602 175.327 174.700 0.042 0.000 1.005 258 T CA 0.771 62.879 62.100 0.014 0.000 0.906 258 T CB 0.463 69.329 68.868 -0.003 0.000 1.082 258 T HN 1.549 nan 8.240 nan 0.000 0.531 259 G N 0.918 109.737 108.800 0.033 0.000 2.356 259 G HA2 0.353 4.320 3.960 0.011 0.000 0.300 259 G HA3 0.353 4.320 3.960 0.011 0.000 0.300 259 G C -1.897 172.961 174.900 -0.069 0.000 1.331 259 G CA -1.103 44.005 45.100 0.013 0.000 0.905 259 G HN 0.340 nan 8.290 nan 0.000 0.587 260 I N 1.283 121.756 120.570 -0.161 0.000 2.306 260 I HA 0.288 4.464 4.170 0.011 0.000 0.288 260 I C 0.349 176.297 176.117 -0.282 0.000 1.036 260 I CA -0.475 60.681 61.300 -0.241 0.000 1.221 260 I CB 1.292 39.056 38.000 -0.394 0.000 1.385 260 I HN 0.169 nan 8.210 nan 0.000 0.472 261 K N 5.664 125.924 120.400 -0.233 0.000 2.276 261 K HA 0.432 4.758 4.320 0.011 0.000 0.285 261 K C -0.752 175.602 176.600 -0.410 0.000 1.062 261 K CA -0.486 55.573 56.287 -0.381 0.000 0.918 261 K CB 1.792 34.054 32.500 -0.398 0.000 1.055 261 K HN 0.325 nan 8.250 nan 0.000 0.477 262 V N 5.480 125.088 119.914 -0.510 0.000 2.328 262 V HA 0.278 4.404 4.120 0.011 0.000 0.278 262 V C -0.559 175.184 176.094 -0.585 0.000 1.021 262 V CA -0.705 61.358 62.300 -0.395 0.000 0.838 262 V CB -0.005 31.600 31.823 -0.364 0.000 0.999 262 V HN 0.522 nan 8.190 nan 0.000 0.447 263 F N 2.599 122.401 119.950 -0.248 0.000 2.408 263 F HA 0.439 4.973 4.527 0.011 0.000 0.344 263 F C 0.898 176.483 175.800 -0.358 0.000 1.112 263 F CA -0.075 57.759 58.000 -0.277 0.000 1.096 263 F CB 1.761 40.685 39.000 -0.127 0.000 1.129 263 F HN 0.434 nan 8.300 nan 0.000 0.486 264 S N 3.277 118.713 115.700 -0.439 0.000 2.489 264 S HA 0.351 4.828 4.470 0.011 0.000 0.277 264 S C 0.543 175.108 174.600 -0.058 0.000 1.230 264 S CA -0.609 57.374 58.200 -0.361 0.000 1.053 264 S CB 0.475 63.072 63.200 -1.006 0.000 0.955 264 S HN 0.584 nan 8.310 nan 0.000 0.488 265 L N 3.616 124.934 121.223 0.158 0.000 2.513 265 L HA 0.482 4.829 4.340 0.011 0.000 0.222 265 L C 0.390 177.301 176.870 0.069 0.000 1.096 265 L CA 0.595 55.523 54.840 0.147 0.000 0.857 265 L CB -0.076 42.146 42.059 0.272 0.000 1.026 265 L HN 0.615 nan 8.230 nan 0.000 0.469 266 D N -0.036 120.422 120.400 0.097 0.000 2.330 266 D HA 0.336 4.982 4.640 0.011 0.000 0.249 266 D C -2.549 173.839 176.300 0.146 0.000 1.306 266 D CA -1.389 52.617 54.000 0.011 0.000 0.956 266 D CB 1.653 42.282 40.800 -0.284 0.000 1.261 266 D HN -0.103 nan 8.370 nan 0.000 0.544 267 P HA 0.302 nan 4.420 nan 0.000 0.279 267 P C -0.541 176.870 177.300 0.185 0.000 1.276 267 P CA -0.666 62.525 63.100 0.152 0.000 0.801 267 P CB 0.618 32.417 31.700 0.165 0.000 1.127 268 Q N 0.893 120.752 119.800 0.099 0.000 2.286 268 Q HA 0.234 4.580 4.340 0.011 0.000 0.265 268 Q C -0.613 175.505 176.000 0.198 0.000 1.080 268 Q CA 0.546 56.384 55.803 0.058 0.000 0.906 268 Q CB -0.326 28.379 28.738 -0.054 0.000 1.227 268 Q HN 0.576 nan 8.270 nan 0.000 0.409 269 Y N -0.900 119.421 120.300 0.035 0.000 2.702 269 Y HA 0.435 4.991 4.550 0.011 0.000 0.336 269 Y C -1.822 174.057 175.900 -0.035 0.000 1.203 269 Y CA -1.542 56.561 58.100 0.004 0.000 1.072 269 Y CB 0.499 38.947 38.460 -0.021 0.000 1.327 269 Y HN 0.286 nan 8.280 nan 0.000 0.456 270 L N 2.830 124.063 121.223 0.015 0.000 2.325 270 L HA 0.408 4.755 4.340 0.011 0.000 0.284 270 L C 0.352 177.096 176.870 -0.210 0.000 1.089 270 L CA -0.042 54.645 54.840 -0.256 0.000 0.836 270 L CB 0.892 42.801 42.059 -0.249 0.000 1.184 270 L HN 0.847 nan 8.230 nan 0.000 0.444 271 V N 3.264 122.878 119.914 -0.499 0.000 2.295 271 V HA -0.070 4.056 4.120 0.011 0.000 0.246 271 V C 0.729 176.643 176.094 -0.300 0.000 1.049 271 V CA 1.735 63.768 62.300 -0.446 0.000 1.024 271 V CB -0.572 30.669 31.823 -0.971 0.000 0.648 271 V HN 0.921 nan 8.190 nan 0.000 0.447 272 D N -2.502 117.674 120.400 -0.373 0.000 2.755 272 D HA 0.211 4.858 4.640 0.011 0.000 0.277 272 D C -2.028 174.070 176.300 -0.335 0.000 1.261 272 D CA -0.545 53.281 54.000 -0.289 0.000 0.759 272 D CB 1.760 42.408 40.800 -0.254 0.000 1.279 272 D HN 0.033 nan 8.370 nan 0.000 0.420 273 D N 1.840 122.085 120.400 -0.258 0.000 2.408 273 D HA 0.286 4.933 4.640 0.011 0.000 0.261 273 D C -0.474 175.701 176.300 -0.209 0.000 1.190 273 D CA -0.296 53.559 54.000 -0.243 0.000 0.910 273 D CB 0.392 41.083 40.800 -0.181 0.000 1.097 273 D HN 0.298 nan 8.370 nan 0.000 0.522 274 L N 3.701 124.742 121.223 -0.303 0.000 2.433 274 L HA 0.322 4.669 4.340 0.011 0.000 0.275 274 L C 0.740 177.541 176.870 -0.115 0.000 1.128 274 L CA 0.148 54.797 54.840 -0.318 0.000 0.875 274 L CB 0.354 41.904 42.059 -0.847 0.000 1.171 274 L HN 0.079 nan 8.230 nan 0.000 0.463 275 R N 3.843 124.347 120.500 0.006 0.000 2.576 275 R HA 0.374 4.721 4.340 0.011 0.000 0.283 275 R C -2.445 173.880 176.300 0.043 0.000 1.493 275 R CA -1.697 54.443 56.100 0.067 0.000 1.170 275 R CB 1.093 31.419 30.300 0.043 0.000 1.189 275 R HN 0.382 nan 8.270 nan 0.000 0.542 276 P HA -0.017 nan 4.420 nan 0.000 0.269 276 P C -0.564 176.491 177.300 -0.408 0.000 1.215 276 P CA -0.390 62.545 63.100 -0.275 0.000 0.780 276 P CB 0.755 32.099 31.700 -0.594 0.000 0.898 277 E N 1.281 121.283 120.200 -0.331 0.000 2.289 277 E HA 0.236 4.592 4.350 0.011 0.000 0.278 277 E C -1.264 175.154 176.600 -0.304 0.000 1.032 277 E CA -0.356 55.917 56.400 -0.211 0.000 0.854 277 E CB 0.192 29.835 29.700 -0.096 0.000 1.046 277 E HN 0.284 nan 8.360 nan 0.000 0.409 278 F N 4.582 124.529 119.950 -0.005 0.000 2.366 278 F HA 0.437 4.970 4.527 0.009 0.000 0.366 278 F C 0.857 176.783 175.800 0.210 0.000 1.096 278 F CA 0.191 58.195 58.000 0.007 0.000 1.060 278 F CB 1.126 40.026 39.000 -0.167 0.000 1.282 278 F HN 0.898 nan 8.300 nan 0.000 0.450 279 A N 2.925 125.960 122.820 0.359 0.000 5.483 279 A HA -0.194 4.133 4.320 0.011 0.000 0.309 279 A C 1.138 178.827 177.584 0.175 0.000 1.898 279 A CA 0.910 53.119 52.037 0.288 0.000 0.716 279 A CB -1.648 17.579 19.000 0.377 0.000 1.309 279 A HN 1.281 nan 8.150 nan 0.000 0.380 280 G N -2.335 106.534 108.800 0.115 0.000 4.928 280 G HA2 0.538 4.504 3.960 0.011 0.000 0.321 280 G HA3 0.538 4.504 3.960 0.011 0.000 0.321 280 G C -0.189 174.761 174.900 0.083 0.000 1.455 280 G CA 0.120 45.287 45.100 0.111 0.000 1.081 280 G HN 0.678 nan 8.290 nan 0.000 0.569 281 Y N 1.468 121.806 120.300 0.064 0.000 2.914 281 Y HA 0.058 4.613 4.550 0.008 0.000 0.348 281 Y C 1.706 177.627 175.900 0.035 0.000 1.278 281 Y CA 0.738 58.860 58.100 0.037 0.000 1.491 281 Y CB 0.555 39.024 38.460 0.015 0.000 1.334 281 Y HN 0.415 nan 8.280 nan 0.000 0.650 282 S N 1.989 117.789 115.700 0.168 0.000 2.601 282 S HA 0.219 4.696 4.470 0.011 0.000 0.271 282 S C 0.862 175.534 174.600 0.121 0.000 1.305 282 S CA -1.023 57.245 58.200 0.113 0.000 1.022 282 S CB 1.437 64.681 63.200 0.072 0.000 0.940 282 S HN 0.586 nan 8.310 nan 0.000 0.525 283 K N 1.698 122.152 120.400 0.089 0.000 2.044 283 K HA -0.161 4.166 4.320 0.011 0.000 0.210 283 K C 2.404 179.042 176.600 0.064 0.000 1.049 283 K CA 1.643 57.976 56.287 0.076 0.000 0.927 283 K CB -1.389 31.147 32.500 0.060 0.000 0.713 283 K HN 0.824 nan 8.250 nan 0.000 0.443 284 A N 1.363 124.219 122.820 0.061 0.000 1.986 284 A HA -0.128 4.198 4.320 0.011 0.000 0.220 284 A C 2.086 179.706 177.584 0.061 0.000 1.171 284 A CA 2.171 54.242 52.037 0.056 0.000 0.640 284 A CB -0.386 18.646 19.000 0.053 0.000 0.811 284 A HN 0.371 nan 8.150 nan 0.000 0.451 285 A N -0.709 122.158 122.820 0.078 0.000 2.500 285 A HA 0.338 4.664 4.320 0.011 0.000 0.267 285 A C 0.260 177.852 177.584 0.013 0.000 1.290 285 A CA -0.402 51.689 52.037 0.091 0.000 0.928 285 A CB -0.081 19.012 19.000 0.155 0.000 1.066 285 A HN 0.524 nan 8.150 nan 0.000 0.516 286 E N 1.930 122.089 120.200 -0.068 0.000 2.417 286 E HA 0.145 4.502 4.350 0.011 0.000 0.261 286 E C -2.274 174.016 176.600 -0.516 0.000 1.000 286 E CA -1.422 54.779 56.400 -0.333 0.000 0.919 286 E CB 0.425 30.058 29.700 -0.112 0.000 0.955 286 E HN 0.291 nan 8.360 nan 0.000 0.455 287 P HA 0.004 nan 4.420 nan 0.000 0.270 287 P C -0.798 176.228 177.300 -0.458 0.000 1.223 287 P CA 0.308 62.870 63.100 -0.898 0.000 0.785 287 P CB 0.548 31.535 31.700 -1.188 0.000 0.923 288 H N -1.058 117.848 119.070 -0.273 0.000 2.985 288 H HA 0.730 5.294 4.556 0.012 0.000 0.360 288 H C -1.188 173.823 175.328 -0.528 0.000 1.221 288 H CA -1.490 54.465 56.048 -0.156 0.000 1.121 288 H CB 0.954 30.609 29.762 -0.178 0.000 1.854 288 H HN 0.429 nan 8.280 nan 0.000 0.551 289 A N 0.981 123.392 122.820 -0.682 0.000 2.401 289 A HA 0.423 4.750 4.320 0.011 0.000 0.259 289 A C 1.038 178.367 177.584 -0.425 0.000 1.103 289 A CA 0.068 51.519 52.037 -0.978 0.000 0.789 289 A CB 0.185 18.634 19.000 -0.918 0.000 1.035 289 A HN 0.819 nan 8.150 nan 0.000 0.491 290 V N -0.202 119.454 119.914 -0.430 0.000 3.398 290 V HA 0.379 4.506 4.120 0.011 0.000 0.298 290 V C 0.296 176.332 176.094 -0.098 0.000 1.496 290 V CA 0.666 62.802 62.300 -0.272 0.000 1.044 290 V CB -0.963 30.588 31.823 -0.452 0.000 0.880 290 V HN 1.152 nan 8.190 nan 0.000 0.443 291 S N 0.251 115.873 115.700 -0.130 0.000 2.546 291 S HA 0.886 5.362 4.470 0.011 0.000 0.274 291 S C -1.252 173.310 174.600 -0.065 0.000 1.121 291 S CA -0.688 57.478 58.200 -0.057 0.000 0.887 291 S CB 2.517 65.695 63.200 -0.038 0.000 1.094 291 S HN 0.274 nan 8.310 nan 0.000 0.474 292 L N 0.897 122.098 121.223 -0.036 0.000 2.393 292 L HA 0.949 5.295 4.340 0.011 0.000 0.260 292 L C -0.737 176.122 176.870 -0.018 0.000 1.002 292 L CA -0.970 53.832 54.840 -0.064 0.000 0.818 292 L CB 2.334 44.322 42.059 -0.119 0.000 1.369 292 L HN 1.087 nan 8.230 nan 0.000 0.412 293 A N 1.234 124.042 122.820 -0.021 0.000 2.513 293 A HA 0.602 4.929 4.320 0.011 0.000 0.296 293 A C -2.175 175.485 177.584 0.127 0.000 1.052 293 A CA -0.464 51.623 52.037 0.085 0.000 0.714 293 A CB 0.725 19.790 19.000 0.108 0.000 1.279 293 A HN 0.628 nan 8.150 nan 0.000 0.397 294 W N 2.114 123.550 121.300 0.226 0.000 2.313 294 W HA 0.501 5.168 4.660 0.012 0.000 0.328 294 W C 1.170 177.853 176.519 0.275 0.000 1.197 294 W CA 0.421 57.902 57.345 0.228 0.000 1.235 294 W CB 1.506 31.060 29.460 0.156 0.000 1.158 294 W HN 0.871 nan 8.180 nan 0.000 0.578 295 S N 1.276 117.326 115.700 0.583 0.000 2.589 295 S HA 0.298 4.775 4.470 0.011 0.000 0.265 295 S C 1.116 175.905 174.600 0.314 0.000 1.342 295 S CA -0.143 58.331 58.200 0.458 0.000 1.005 295 S CB 1.159 64.620 63.200 0.434 0.000 0.909 295 S HN 0.703 nan 8.310 nan 0.000 0.555 296 A N 1.395 124.348 122.820 0.222 0.000 1.908 296 A HA -0.158 4.169 4.320 0.011 0.000 0.218 296 A C 1.758 179.404 177.584 0.103 0.000 1.181 296 A CA 1.832 53.956 52.037 0.145 0.000 0.627 296 A CB -1.175 17.893 19.000 0.112 0.000 0.818 296 A HN 0.996 nan 8.150 nan 0.000 0.445 297 D N -2.173 118.293 120.400 0.111 0.000 2.355 297 D HA 0.237 4.883 4.640 0.011 0.000 0.218 297 D C 1.233 177.551 176.300 0.031 0.000 1.004 297 D CA 1.030 55.065 54.000 0.059 0.000 0.880 297 D CB -0.718 40.121 40.800 0.066 0.000 0.911 297 D HN 0.864 nan 8.370 nan 0.000 0.528 298 G N 0.287 109.143 108.800 0.093 0.000 2.162 298 G HA2 -0.335 3.631 3.960 0.011 0.000 0.260 298 G HA3 -0.335 3.631 3.960 0.011 0.000 0.260 298 G C 1.025 176.001 174.900 0.127 0.000 0.976 298 G CA 0.429 45.553 45.100 0.040 0.000 0.655 298 G HN 0.365 nan 8.290 nan 0.000 0.533 299 Q N -0.063 119.834 119.800 0.162 0.000 2.425 299 Q HA 0.137 4.484 4.340 0.011 0.000 0.204 299 Q C 0.630 176.757 176.000 0.211 0.000 0.933 299 Q CA 1.168 57.066 55.803 0.159 0.000 0.939 299 Q CB 0.555 29.359 28.738 0.109 0.000 1.044 299 Q HN 0.572 nan 8.270 nan 0.000 0.513 300 T N 1.017 115.719 114.554 0.246 0.000 2.886 300 T HA 0.507 4.864 4.350 0.011 0.000 0.292 300 T C -1.162 173.518 174.700 -0.032 0.000 1.012 300 T CA -0.567 61.549 62.100 0.027 0.000 0.982 300 T CB 1.778 70.578 68.868 -0.113 0.000 1.018 300 T HN -0.045 nan 8.240 nan 0.000 0.451 301 L N 3.565 124.592 121.223 -0.326 0.000 2.349 301 L HA 0.719 5.065 4.340 0.011 0.000 0.278 301 L C -1.735 174.845 176.870 -0.483 0.000 0.996 301 L CA -0.639 53.887 54.840 -0.523 0.000 0.825 301 L CB 0.376 41.987 42.059 -0.747 0.000 1.243 301 L HN 0.556 nan 8.230 nan 0.000 0.412 302 F N 4.154 124.007 119.950 -0.162 0.000 2.422 302 F HA 0.814 5.344 4.527 0.006 0.000 0.333 302 F C 0.491 176.253 175.800 -0.064 0.000 1.095 302 F CA -0.388 57.556 58.000 -0.093 0.000 1.038 302 F CB 1.902 40.843 39.000 -0.099 0.000 1.156 302 F HN 0.629 nan 8.300 nan 0.000 0.483 303 A N 1.642 124.590 122.820 0.213 0.000 2.408 303 A HA 0.713 5.039 4.320 0.011 0.000 0.295 303 A C -0.428 177.264 177.584 0.181 0.000 1.040 303 A CA -0.612 51.511 52.037 0.144 0.000 0.707 303 A CB 0.879 19.985 19.000 0.177 0.000 1.235 303 A HN 0.936 nan 8.150 nan 0.000 0.418 304 G N 0.749 109.562 108.800 0.022 0.000 2.356 304 G HA2 0.555 4.521 3.960 0.011 0.000 0.298 304 G HA3 0.555 4.521 3.960 0.011 0.000 0.298 304 G C -0.897 173.936 174.900 -0.111 0.000 1.145 304 G CA -0.171 44.955 45.100 0.042 0.000 0.850 304 G HN 0.557 nan 8.290 nan 0.000 0.487 305 Y N -0.393 119.839 120.300 -0.114 0.000 2.621 305 Y HA 0.342 4.899 4.550 0.012 0.000 0.334 305 Y C 1.868 177.527 175.900 -0.402 0.000 1.074 305 Y CA -0.439 57.519 58.100 -0.237 0.000 1.149 305 Y CB 2.269 40.665 38.460 -0.107 0.000 1.302 305 Y HN 0.611 nan 8.280 nan 0.000 0.501 306 T N -3.623 110.574 114.554 -0.595 0.000 3.160 306 T HA -0.078 4.278 4.350 0.011 0.000 0.257 306 T C 0.333 174.818 174.700 -0.358 0.000 1.147 306 T CA 0.776 62.248 62.100 -1.048 0.000 1.064 306 T CB -0.431 67.436 68.868 -1.667 0.000 0.949 306 T HN 0.658 nan 8.240 nan 0.000 0.526 307 D N 0.626 120.940 120.400 -0.144 0.000 2.424 307 D HA 0.090 4.737 4.640 0.011 0.000 0.220 307 D C 0.296 176.656 176.300 0.100 0.000 1.150 307 D CA -0.574 53.431 54.000 0.008 0.000 0.831 307 D CB -0.599 40.184 40.800 -0.029 0.000 0.981 307 D HN 0.213 nan 8.370 nan 0.000 0.500 308 N N -1.150 117.621 118.700 0.119 0.000 2.909 308 N HA -0.134 4.613 4.740 0.011 0.000 0.242 308 N C -0.693 174.926 175.510 0.182 0.000 0.975 308 N CA 0.808 53.961 53.050 0.171 0.000 0.921 308 N CB -1.719 36.880 38.487 0.187 0.000 1.112 308 N HN 0.272 nan 8.380 nan 0.000 0.581 309 V N 1.493 121.488 119.914 0.135 0.000 2.547 309 V HA 0.521 4.648 4.120 0.011 0.000 0.299 309 V C 0.825 176.976 176.094 0.095 0.000 1.040 309 V CA -0.735 61.620 62.300 0.091 0.000 0.913 309 V CB 2.191 34.022 31.823 0.014 0.000 0.992 309 V HN 0.073 nan 8.190 nan 0.000 0.449 310 I N 4.557 125.130 120.570 0.004 0.000 2.331 310 I HA 0.493 4.670 4.170 0.011 0.000 0.292 310 I C 0.274 176.326 176.117 -0.107 0.000 0.998 310 I CA -0.345 60.945 61.300 -0.016 0.000 1.267 310 I CB 1.042 38.936 38.000 -0.177 0.000 1.386 310 I HN 0.493 nan 8.210 nan 0.000 0.476 311 R N 4.803 125.278 120.500 -0.042 0.000 2.589 311 R HA 0.737 5.084 4.340 0.011 0.000 0.293 311 R C -1.289 174.791 176.300 -0.366 0.000 0.963 311 R CA -0.864 55.043 56.100 -0.322 0.000 0.905 311 R CB 2.450 32.454 30.300 -0.494 0.000 1.144 311 R HN 0.328 nan 8.270 nan 0.000 0.459 312 V N 2.600 122.095 119.914 -0.698 0.000 2.444 312 V HA 0.395 4.521 4.120 0.011 0.000 0.294 312 V C -0.553 175.065 176.094 -0.793 0.000 1.022 312 V CA -0.895 60.949 62.300 -0.760 0.000 0.850 312 V CB 1.464 32.615 31.823 -1.120 0.000 0.992 312 V HN 0.623 nan 8.190 nan 0.000 0.426 313 W N 2.948 123.963 121.300 -0.476 0.000 2.606 313 W HA 0.612 5.284 4.660 0.019 0.000 0.332 313 W C -0.206 176.146 176.519 -0.278 0.000 1.052 313 W CA -0.634 56.525 57.345 -0.309 0.000 1.223 313 W CB 2.131 31.462 29.460 -0.215 0.000 1.383 313 W HN 0.490 nan 8.180 nan 0.000 0.524 314 Q N 1.047 120.882 119.800 0.059 0.000 2.377 314 Q HA 0.413 4.760 4.340 0.011 0.000 0.271 314 Q C -0.120 175.979 176.000 0.166 0.000 1.077 314 Q CA -0.727 55.126 55.803 0.083 0.000 0.820 314 Q CB 3.080 31.854 28.738 0.060 0.000 1.347 314 Q HN 0.152 nan 8.270 nan 0.000 0.444 318 A N 0.000 122.854 122.820 0.056 0.000 2.254 318 A HA 0.000 4.327 4.320 0.011 0.000 0.244 318 A CA 0.000 52.065 52.037 0.046 0.000 0.836 318 A CB 0.000 19.027 19.000 0.045 0.000 0.831 318 A HN 0.000 nan 8.150 nan 0.000 0.486