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 3a7e_1_A DATA FIRST_RESID 3 DATA SEQUENCE DTKEQRILNH VLQHAEPGNA QSVLEAIDTY CEQKEWAMNV GDKKGKIVDA DATA SEQUENCE VIQEHQPSVL LELGAYCGYS AVRMARLLSP GARLITIEIN PDCAAITQRM DATA SEQUENCE VDFAGVKDKV TLVVGASQDI IPQLKKKYDV DTLDMVFLDH WKDRYLPDTL DATA SEQUENCE LLEECGLLRK GTVLLADNVI CPGAPDFLAH VRGSSCFECT HYQSFLEYRE DATA SEQUENCE VVDGLEKAIY KG 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.317 176.300 0.029 0.000 2.045 3 D CA 0.000 54.012 54.000 0.021 0.000 0.868 3 D CB 0.000 40.813 40.800 0.022 0.000 0.688 4 T N 0.253 114.823 114.554 0.027 0.000 2.881 4 T HA 0.303 4.661 4.350 0.014 0.000 0.278 4 T C 1.451 176.179 174.700 0.046 0.000 0.982 4 T CA -0.586 61.538 62.100 0.040 0.000 0.989 4 T CB 2.474 71.366 68.868 0.039 0.000 1.058 4 T HN 0.368 nan 8.240 nan 0.000 0.529 5 K N 0.278 120.722 120.400 0.073 0.000 2.063 5 K HA -0.176 4.153 4.320 0.014 0.000 0.208 5 K C 1.748 178.383 176.600 0.057 0.000 1.048 5 K CA 1.713 58.058 56.287 0.097 0.000 0.928 5 K CB -0.208 32.376 32.500 0.140 0.000 0.713 5 K HN 0.632 nan 8.250 nan 0.000 0.442 6 E N 0.490 120.699 120.200 0.016 0.000 2.347 6 E HA -0.118 4.240 4.350 0.014 0.000 0.196 6 E C 1.797 178.340 176.600 -0.096 0.000 1.008 6 E CA 0.927 57.272 56.400 -0.091 0.000 0.852 6 E CB 0.099 29.705 29.700 -0.157 0.000 0.783 6 E HN 0.427 nan 8.360 nan 0.000 0.505 7 Q N -0.407 119.362 119.800 -0.052 0.000 2.163 7 Q HA 0.039 4.387 4.340 0.014 0.000 0.198 7 Q C 1.901 177.852 176.000 -0.082 0.000 0.954 7 Q CA 0.642 56.410 55.803 -0.058 0.000 0.851 7 Q CB 0.130 28.852 28.738 -0.027 0.000 0.928 7 Q HN 0.041 nan 8.270 nan 0.000 0.459 8 R N 0.269 120.724 120.500 -0.074 0.000 2.115 8 R HA -0.038 4.310 4.340 0.014 0.000 0.230 8 R C 1.933 178.016 176.300 -0.362 0.000 1.111 8 R CA 1.016 57.030 56.100 -0.144 0.000 0.976 8 R CB -0.092 30.189 30.300 -0.031 0.000 0.870 8 R HN 0.255 nan 8.270 nan 0.000 0.445 9 I N -0.093 120.295 120.570 -0.303 0.000 2.353 9 I HA -0.227 3.951 4.170 0.014 0.000 0.248 9 I C 2.149 178.113 176.117 -0.255 0.000 1.119 9 I CA 0.954 62.035 61.300 -0.365 0.000 1.417 9 I CB -0.211 37.692 38.000 -0.162 0.000 1.078 9 I HN 0.171 nan 8.210 nan 0.000 0.421 10 L N 0.811 121.918 121.223 -0.193 0.000 2.072 10 L HA -0.205 4.143 4.340 0.014 0.000 0.205 10 L C 2.367 179.132 176.870 -0.175 0.000 1.079 10 L CA 1.449 56.186 54.840 -0.171 0.000 0.752 10 L CB -0.413 41.570 42.059 -0.126 0.000 0.906 10 L HN 0.319 nan 8.230 nan 0.000 0.436 11 N N -0.296 118.313 118.700 -0.152 0.000 2.104 11 N HA -0.293 4.456 4.740 0.014 0.000 0.190 11 N C 1.814 177.257 175.510 -0.111 0.000 1.024 11 N CA 1.829 54.809 53.050 -0.116 0.000 0.853 11 N CB -0.173 38.257 38.487 -0.095 0.000 1.008 11 N HN 0.410 nan 8.380 nan 0.000 0.424 12 H N -0.595 118.300 119.070 -0.291 0.000 2.293 12 H HA 0.015 4.578 4.556 0.013 0.000 0.300 12 H C 1.988 177.250 175.328 -0.109 0.000 1.082 12 H CA 2.151 58.051 56.048 -0.247 0.000 1.308 12 H CB -0.300 29.106 29.762 -0.594 0.000 1.375 12 H HN 0.008 nan 8.280 nan 0.000 0.495 13 V N 0.810 120.642 119.914 -0.135 0.000 2.282 13 V HA -0.292 3.837 4.120 0.014 0.000 0.249 13 V C 2.611 178.375 176.094 -0.549 0.000 1.057 13 V CA 2.014 64.123 62.300 -0.318 0.000 1.032 13 V CB -0.709 30.863 31.823 -0.419 0.000 0.645 13 V HN 0.434 nan 8.190 nan 0.000 0.447 14 L N -0.761 120.184 121.223 -0.464 0.000 2.349 14 L HA -0.251 4.098 4.340 0.014 0.000 0.220 14 L C 2.455 179.291 176.870 -0.057 0.000 1.130 14 L CA 1.496 56.172 54.840 -0.272 0.000 0.791 14 L CB -0.431 41.571 42.059 -0.096 0.000 0.918 14 L HN 0.470 nan 8.230 nan 0.000 0.444 15 Q N -2.062 117.677 119.800 -0.101 0.000 2.462 15 Q HA -0.008 4.341 4.340 0.014 0.000 0.224 15 Q C 1.803 177.655 176.000 -0.247 0.000 0.911 15 Q CA 0.436 56.149 55.803 -0.149 0.000 0.925 15 Q CB 0.328 28.944 28.738 -0.203 0.000 1.063 15 Q HN 0.492 nan 8.270 nan 0.000 0.572 16 H N -0.091 118.841 119.070 -0.229 0.000 2.516 16 H HA 0.341 4.904 4.556 0.013 0.000 0.284 16 H C 0.116 175.418 175.328 -0.043 0.000 0.999 16 H CA 0.456 56.397 56.048 -0.178 0.000 1.303 16 H CB 0.354 29.906 29.762 -0.350 0.000 1.452 16 H HN 0.148 nan 8.280 nan 0.000 0.530 17 A N 1.746 124.619 122.820 0.087 0.000 2.340 17 A HA 0.239 4.567 4.320 0.014 0.000 0.268 17 A C 0.119 177.917 177.584 0.357 0.000 1.100 17 A CA -0.618 51.522 52.037 0.170 0.000 0.803 17 A CB 0.182 19.221 19.000 0.066 0.000 1.043 17 A HN 0.499 nan 8.150 nan 0.000 0.488 18 E N 2.755 123.127 120.200 0.287 0.000 2.146 18 E HA 0.399 4.757 4.350 0.014 0.000 0.282 18 E C -2.705 173.954 176.600 0.098 0.000 0.989 18 E CA -2.116 54.391 56.400 0.179 0.000 0.799 18 E CB 0.780 30.525 29.700 0.075 0.000 1.088 18 E HN 0.391 nan 8.360 nan 0.000 0.397 19 P HA -0.047 nan 4.420 nan 0.000 0.265 19 P C 0.825 177.959 177.300 -0.278 0.000 1.187 19 P CA 1.097 63.765 63.100 -0.720 0.000 0.766 19 P CB 0.648 31.869 31.700 -0.797 0.000 0.820 20 G N 1.857 110.532 108.800 -0.208 0.000 2.176 20 G HA2 -0.260 3.708 3.960 0.014 0.000 0.253 20 G HA3 -0.260 3.708 3.960 0.014 0.000 0.253 20 G C 0.195 175.076 174.900 -0.032 0.000 0.979 20 G CA 0.086 45.127 45.100 -0.097 0.000 0.641 20 G HN 0.775 nan 8.290 nan 0.000 0.530 21 N N 0.213 118.917 118.700 0.007 0.000 2.558 21 N HA 0.565 5.313 4.740 0.014 0.000 0.242 21 N C 1.487 177.035 175.510 0.063 0.000 0.979 21 N CA 0.289 53.359 53.050 0.033 0.000 0.931 21 N CB 0.768 39.280 38.487 0.041 0.000 1.122 21 N HN 0.282 nan 8.380 nan 0.000 0.508 22 A N 2.932 125.773 122.820 0.035 0.000 1.933 22 A HA -0.228 4.100 4.320 0.014 0.000 0.218 22 A C 2.022 179.616 177.584 0.017 0.000 1.175 22 A CA 1.374 53.427 52.037 0.026 0.000 0.628 22 A CB -0.406 18.589 19.000 -0.008 0.000 0.814 22 A HN 0.763 nan 8.150 nan 0.000 0.444 23 Q N 0.026 119.835 119.800 0.015 0.000 2.124 23 Q HA -0.135 4.213 4.340 0.014 0.000 0.202 23 Q C 2.217 178.246 176.000 0.048 0.000 0.977 23 Q CA 2.176 57.989 55.803 0.017 0.000 0.850 23 Q CB -0.471 28.277 28.738 0.016 0.000 0.901 23 Q HN 0.567 nan 8.270 nan 0.000 0.429 24 S N -1.312 114.430 115.700 0.069 0.000 2.348 24 S HA -0.130 4.348 4.470 0.014 0.000 0.221 24 S C 1.876 176.541 174.600 0.109 0.000 1.033 24 S CA 1.372 59.629 58.200 0.095 0.000 1.010 24 S CB -0.537 62.731 63.200 0.114 0.000 0.891 24 S HN 0.328 nan 8.310 nan 0.000 0.442 25 V N 2.577 122.560 119.914 0.115 0.000 2.278 25 V HA -0.235 3.893 4.120 0.014 0.000 0.251 25 V C 2.462 178.618 176.094 0.102 0.000 1.062 25 V CA 2.209 64.561 62.300 0.087 0.000 1.038 25 V CB -0.865 31.011 31.823 0.089 0.000 0.646 25 V HN 0.496 nan 8.190 nan 0.000 0.447 26 L N -0.413 120.862 121.223 0.087 0.000 2.013 26 L HA -0.269 4.079 4.340 0.014 0.000 0.212 26 L C 2.590 179.601 176.870 0.234 0.000 1.073 26 L CA 2.079 57.003 54.840 0.141 0.000 0.753 26 L CB -0.688 41.374 42.059 0.005 0.000 0.890 26 L HN 0.406 nan 8.230 nan 0.000 0.432 27 E N -0.288 120.005 120.200 0.155 0.000 2.208 27 E HA -0.155 4.204 4.350 0.014 0.000 0.193 27 E C 2.253 178.936 176.600 0.139 0.000 0.988 27 E CA 0.856 57.342 56.400 0.144 0.000 0.828 27 E CB -0.095 29.671 29.700 0.111 0.000 0.763 27 E HN 0.507 nan 8.360 nan 0.000 0.478 28 A N 1.441 124.349 122.820 0.146 0.000 1.845 28 A HA -0.178 4.151 4.320 0.014 0.000 0.215 28 A C 2.185 179.843 177.584 0.124 0.000 1.195 28 A CA 1.123 53.267 52.037 0.179 0.000 0.616 28 A CB -0.647 18.452 19.000 0.165 0.000 0.832 28 A HN 0.132 nan 8.150 nan 0.000 0.443 29 I N -0.086 120.555 120.570 0.117 0.000 2.264 29 I HA -0.263 3.915 4.170 0.014 0.000 0.248 29 I C 1.907 178.027 176.117 0.006 0.000 1.111 29 I CA 1.522 62.865 61.300 0.071 0.000 1.382 29 I CB -0.521 37.585 38.000 0.177 0.000 1.060 29 I HN 0.280 nan 8.210 nan 0.000 0.418 30 D N 0.562 121.011 120.400 0.081 0.000 2.097 30 D HA -0.145 4.503 4.640 0.014 0.000 0.197 30 D C 2.371 178.640 176.300 -0.052 0.000 0.984 30 D CA 2.253 56.295 54.000 0.071 0.000 0.826 30 D CB -0.272 40.641 40.800 0.188 0.000 0.973 30 D HN 0.403 nan 8.370 nan 0.000 0.460 31 T N -1.858 112.679 114.554 -0.028 0.000 2.904 31 T HA -0.170 4.188 4.350 0.014 0.000 0.267 31 T C 2.090 176.666 174.700 -0.207 0.000 1.059 31 T CA 0.665 62.719 62.100 -0.076 0.000 1.137 31 T CB -0.685 68.184 68.868 0.001 0.000 0.879 31 T HN 0.180 nan 8.240 nan 0.000 0.467 32 Y N 1.180 121.216 120.300 -0.438 0.000 2.133 32 Y HA -0.099 4.459 4.550 0.013 0.000 0.287 32 Y C 2.688 178.322 175.900 -0.443 0.000 1.134 32 Y CA 1.323 59.059 58.100 -0.606 0.000 1.133 32 Y CB -0.682 37.242 38.460 -0.893 0.000 0.987 32 Y HN 0.291 nan 8.280 nan 0.000 0.502 33 C N 0.415 119.432 119.300 -0.471 0.000 2.425 33 C HA -0.138 4.330 4.460 0.014 0.000 0.277 33 C C 2.578 177.049 174.990 -0.864 0.000 1.280 33 C CA 1.375 59.959 59.018 -0.725 0.000 1.744 33 C CB -1.178 26.009 27.740 -0.921 0.000 1.989 33 C HN 0.704 nan 8.230 nan 0.000 0.491 34 E N 1.813 121.575 120.200 -0.731 0.000 2.077 34 E HA -0.244 4.114 4.350 0.014 0.000 0.193 34 E C 2.070 178.519 176.600 -0.251 0.000 0.989 34 E CA 2.040 58.197 56.400 -0.406 0.000 0.800 34 E CB -0.301 29.310 29.700 -0.149 0.000 0.746 34 E HN 0.859 nan 8.360 nan 0.000 0.452 35 Q N -2.438 117.189 119.800 -0.288 0.000 2.189 35 Q HA 0.274 4.622 4.340 0.014 0.000 0.223 35 Q C 1.196 177.031 176.000 -0.274 0.000 0.828 35 Q CA -0.194 55.481 55.803 -0.213 0.000 0.967 35 Q CB 0.536 29.186 28.738 -0.146 0.000 1.139 35 Q HN -0.040 nan 8.270 nan 0.000 0.497 36 K N 0.474 120.601 120.400 -0.456 0.000 2.509 36 K HA 0.284 4.613 4.320 0.014 0.000 0.205 36 K C -0.440 175.908 176.600 -0.420 0.000 1.336 36 K CA 0.621 56.607 56.287 -0.503 0.000 0.912 36 K CB 1.111 33.117 32.500 -0.824 0.000 1.568 36 K HN 0.073 nan 8.250 nan 0.000 0.475 37 E N -0.588 119.290 120.200 -0.536 0.000 2.256 37 E HA 0.158 4.517 4.350 0.014 0.000 0.268 37 E C -1.604 174.901 176.600 -0.159 0.000 0.877 37 E CA -0.757 55.503 56.400 -0.232 0.000 0.757 37 E CB 1.782 31.405 29.700 -0.128 0.000 1.183 37 E HN 0.074 nan 8.360 nan 0.000 0.418 38 W N 2.716 123.923 121.300 -0.154 0.000 2.170 38 W HA 0.417 5.084 4.660 0.011 0.000 0.336 38 W C -0.654 175.875 176.519 0.017 0.000 1.283 38 W CA 0.163 57.459 57.345 -0.081 0.000 1.224 38 W CB 0.734 30.198 29.460 0.006 0.000 1.132 38 W HN 0.521 nan 8.180 nan 0.000 0.571 39 A N 6.679 129.024 122.820 -0.793 0.000 2.574 39 A HA 0.388 4.716 4.320 0.014 0.000 0.297 39 A C -0.254 176.673 177.584 -1.095 0.000 1.062 39 A CA -0.803 50.880 52.037 -0.590 0.000 0.686 39 A CB 1.130 20.082 19.000 -0.080 0.000 1.285 39 A HN 0.902 nan 8.150 nan 0.000 0.403 40 M N 1.498 120.601 119.600 -0.828 0.000 2.915 40 M HA 0.169 4.657 4.480 0.014 0.000 0.206 40 M C -0.517 175.588 176.300 -0.326 0.000 1.271 40 M CA -0.072 54.866 55.300 -0.603 0.000 1.122 40 M CB -1.258 31.163 32.600 -0.298 0.000 1.655 40 M HN 0.468 nan 8.290 nan 0.000 0.434 41 N N 1.323 119.869 118.700 -0.257 0.000 2.482 41 N HA 0.076 4.824 4.740 0.014 0.000 0.260 41 N C 1.613 177.011 175.510 -0.188 0.000 1.236 41 N CA -0.094 52.863 53.050 -0.155 0.000 0.938 41 N CB 1.264 39.510 38.487 -0.402 0.000 1.128 41 N HN 0.286 nan 8.380 nan 0.000 0.448 42 V N -0.612 119.325 119.914 0.039 0.000 2.380 42 V HA -0.021 4.108 4.120 0.014 0.000 0.251 42 V C 1.272 177.317 176.094 -0.083 0.000 1.063 42 V CA 1.262 63.614 62.300 0.087 0.000 1.055 42 V CB -1.833 30.136 31.823 0.244 0.000 0.657 42 V HN 0.995 nan 8.190 nan 0.000 0.455 43 G N -0.139 108.531 108.800 -0.217 0.000 2.663 43 G HA2 -0.208 3.760 3.960 0.014 0.000 0.686 43 G HA3 -0.208 3.760 3.960 0.014 0.000 0.686 43 G C -0.148 174.779 174.900 0.046 0.000 1.288 43 G CA 0.206 45.100 45.100 -0.343 0.000 0.836 43 G HN 0.473 nan 8.290 nan 0.000 0.584 44 D N -0.463 119.976 120.400 0.065 0.000 2.183 44 D HA 0.013 4.661 4.640 0.014 0.000 0.203 44 D C 2.301 178.656 176.300 0.092 0.000 0.969 44 D CA 1.532 55.624 54.000 0.152 0.000 0.842 44 D CB 0.071 40.957 40.800 0.143 0.000 0.957 44 D HN 0.272 nan 8.370 nan 0.000 0.484 45 K N 0.445 120.886 120.400 0.068 0.000 2.062 45 K HA -0.020 4.308 4.320 0.014 0.000 0.205 45 K C 1.969 178.608 176.600 0.066 0.000 1.051 45 K CA 0.875 57.216 56.287 0.090 0.000 0.941 45 K CB -0.071 32.519 32.500 0.151 0.000 0.719 45 K HN 0.275 nan 8.250 nan 0.000 0.440 46 K N -0.436 119.993 120.400 0.049 0.000 2.228 46 K HA 0.028 4.356 4.320 0.014 0.000 0.202 46 K C 2.144 178.745 176.600 0.001 0.000 1.051 46 K CA 0.876 57.178 56.287 0.025 0.000 0.960 46 K CB -0.086 32.441 32.500 0.044 0.000 0.743 46 K HN 0.126 nan 8.250 nan 0.000 0.458 47 G N 2.394 111.213 108.800 0.031 0.000 2.422 47 G HA2 -0.260 3.708 3.960 0.014 0.000 0.218 47 G HA3 -0.260 3.708 3.960 0.014 0.000 0.218 47 G C 1.370 176.247 174.900 -0.039 0.000 1.146 47 G CA 0.631 45.731 45.100 0.000 0.000 0.769 47 G HN 0.210 nan 8.290 nan 0.000 0.547 48 K N -0.267 120.130 120.400 -0.005 0.000 2.209 48 K HA 0.083 4.411 4.320 0.014 0.000 0.204 48 K C 2.322 178.898 176.600 -0.041 0.000 1.048 48 K CA 0.577 56.856 56.287 -0.014 0.000 0.940 48 K CB -0.138 32.372 32.500 0.018 0.000 0.729 48 K HN 0.362 nan 8.250 nan 0.000 0.451 49 I N 0.403 120.938 120.570 -0.058 0.000 2.286 49 I HA -0.219 3.960 4.170 0.014 0.000 0.245 49 I C 2.345 178.362 176.117 -0.167 0.000 1.104 49 I CA 0.769 61.999 61.300 -0.115 0.000 1.397 49 I CB -0.335 37.583 38.000 -0.137 0.000 1.072 49 I HN 0.020 nan 8.210 nan 0.000 0.417 50 V N -0.447 119.367 119.914 -0.166 0.000 2.490 50 V HA -0.258 3.870 4.120 0.014 0.000 0.250 50 V C 1.912 177.910 176.094 -0.160 0.000 1.061 50 V CA 2.117 64.293 62.300 -0.207 0.000 1.064 50 V CB -0.656 30.982 31.823 -0.309 0.000 0.670 50 V HN 0.296 nan 8.190 nan 0.000 0.461 51 D N 1.462 121.786 120.400 -0.126 0.000 2.097 51 D HA -0.091 4.557 4.640 0.014 0.000 0.195 51 D C 2.366 178.621 176.300 -0.074 0.000 0.989 51 D CA 2.140 56.084 54.000 -0.094 0.000 0.827 51 D CB -0.580 40.177 40.800 -0.072 0.000 0.966 51 D HN 0.622 nan 8.370 nan 0.000 0.456 52 A N 0.537 123.313 122.820 -0.073 0.000 1.933 52 A HA -0.132 4.196 4.320 0.014 0.000 0.218 52 A C 2.522 180.071 177.584 -0.058 0.000 1.175 52 A CA 1.287 53.289 52.037 -0.057 0.000 0.628 52 A CB -0.663 18.308 19.000 -0.048 0.000 0.814 52 A HN 0.159 nan 8.150 nan 0.000 0.444 53 V N 0.087 119.950 119.914 -0.085 0.000 2.379 53 V HA -0.197 3.931 4.120 0.014 0.000 0.245 53 V C 2.403 178.521 176.094 0.040 0.000 1.044 53 V CA 1.651 63.937 62.300 -0.024 0.000 1.036 53 V CB -0.557 31.207 31.823 -0.098 0.000 0.664 53 V HN 0.544 nan 8.190 nan 0.000 0.453 54 I N -0.296 120.260 120.570 -0.024 0.000 2.226 54 I HA -0.309 3.869 4.170 0.014 0.000 0.245 54 I C 2.672 178.786 176.117 -0.006 0.000 1.100 54 I CA 1.654 62.946 61.300 -0.012 0.000 1.374 54 I CB -0.377 37.586 38.000 -0.061 0.000 1.057 54 I HN 0.394 nan 8.210 nan 0.000 0.413 55 Q N 0.209 119.992 119.800 -0.028 0.000 2.181 55 Q HA -0.280 4.068 4.340 0.014 0.000 0.205 55 Q C 2.081 178.058 176.000 -0.038 0.000 0.980 55 Q CA 1.919 57.704 55.803 -0.031 0.000 0.862 55 Q CB -0.064 28.654 28.738 -0.035 0.000 0.905 55 Q HN 0.502 nan 8.270 nan 0.000 0.429 56 E N -0.350 119.816 120.200 -0.056 0.000 2.016 56 E HA -0.187 4.171 4.350 0.014 0.000 0.190 56 E C 1.263 177.754 176.600 -0.181 0.000 0.985 56 E CA 1.043 57.358 56.400 -0.142 0.000 0.802 56 E CB 0.028 29.593 29.700 -0.224 0.000 0.762 56 E HN 0.501 nan 8.360 nan 0.000 0.448 57 H N 0.080 119.147 119.070 -0.004 0.000 2.548 57 H HA 0.149 4.713 4.556 0.014 0.000 0.268 57 H C 0.218 175.545 175.328 -0.001 0.000 0.975 57 H CA 0.603 56.654 56.048 0.005 0.000 1.195 57 H CB 0.226 29.995 29.762 0.013 0.000 1.397 57 H HN 0.194 nan 8.280 nan 0.000 0.572 58 Q N 1.200 121.045 119.800 0.075 0.000 2.429 58 Q HA -0.128 4.220 4.340 0.014 0.000 0.365 58 Q C -2.408 173.618 176.000 0.043 0.000 1.384 58 Q CA -0.488 55.336 55.803 0.035 0.000 1.089 58 Q CB -0.263 28.483 28.738 0.013 0.000 1.264 58 Q HN 0.377 nan 8.270 nan 0.000 0.342 59 P HA 0.159 nan 4.420 nan 0.000 0.284 59 P C -0.066 177.243 177.300 0.015 0.000 1.253 59 P CA -0.383 62.737 63.100 0.033 0.000 0.800 59 P CB 1.819 33.535 31.700 0.027 0.000 0.961 60 S N 1.018 116.727 115.700 0.015 0.000 2.348 60 S HA 0.017 4.496 4.470 0.014 0.000 0.219 60 S C 0.887 175.490 174.600 0.004 0.000 1.033 60 S CA 0.474 58.679 58.200 0.009 0.000 0.974 60 S CB -0.043 63.164 63.200 0.012 0.000 0.868 60 S HN 0.471 nan 8.310 nan 0.000 0.459 61 V N 2.713 122.629 119.914 0.004 0.000 2.448 61 V HA 0.731 4.859 4.120 0.014 0.000 0.295 61 V C -1.421 174.668 176.094 -0.009 0.000 1.025 61 V CA -0.810 61.488 62.300 -0.003 0.000 0.859 61 V CB 1.507 33.329 31.823 -0.001 0.000 0.988 61 V HN 0.295 nan 8.190 nan 0.000 0.431 62 L N 7.143 128.356 121.223 -0.017 0.000 2.410 62 L HA 0.672 5.020 4.340 0.014 0.000 0.270 62 L C -1.585 175.266 176.870 -0.032 0.000 0.983 62 L CA -0.270 54.559 54.840 -0.019 0.000 0.822 62 L CB 1.870 43.918 42.059 -0.018 0.000 1.285 62 L HN 0.715 nan 8.230 nan 0.000 0.409 63 L N 4.276 125.477 121.223 -0.035 0.000 2.313 63 L HA 0.568 4.916 4.340 0.014 0.000 0.283 63 L C -0.635 176.208 176.870 -0.045 0.000 1.013 63 L CA -0.379 54.422 54.840 -0.066 0.000 0.816 63 L CB 1.655 43.657 42.059 -0.095 0.000 1.236 63 L HN 0.846 nan 8.230 nan 0.000 0.419 64 E N 4.814 124.980 120.200 -0.057 0.000 2.191 64 E HA 0.455 4.814 4.350 0.014 0.000 0.274 64 E C -1.551 174.944 176.600 -0.175 0.000 0.948 64 E CA -0.717 55.664 56.400 -0.031 0.000 0.802 64 E CB 1.738 31.468 29.700 0.050 0.000 1.137 64 E HN 0.577 nan 8.360 nan 0.000 0.397 65 L N 3.801 124.845 121.223 -0.297 0.000 2.294 65 L HA 0.535 4.883 4.340 0.014 0.000 0.283 65 L C 0.023 176.669 176.870 -0.374 0.000 1.015 65 L CA -0.451 54.089 54.840 -0.500 0.000 0.831 65 L CB 1.563 43.034 42.059 -0.981 0.000 1.217 65 L HN 0.860 nan 8.230 nan 0.000 0.420 66 G N 2.263 110.905 108.800 -0.263 0.000 3.292 66 G HA2 -0.010 3.959 3.960 0.014 0.000 0.636 66 G HA3 -0.010 3.959 3.960 0.014 0.000 0.636 66 G C 0.352 175.220 174.900 -0.053 0.000 1.069 66 G CA -0.140 44.858 45.100 -0.171 0.000 0.890 66 G HN 0.846 nan 8.290 nan 0.000 0.427 67 A N 3.041 125.851 122.820 -0.016 0.000 1.887 67 A HA 0.535 4.863 4.320 0.014 0.000 0.212 67 A C 1.453 179.136 177.584 0.164 0.000 1.198 67 A CA 1.868 53.938 52.037 0.055 0.000 0.628 67 A CB -0.302 18.706 19.000 0.014 0.000 0.847 67 A HN 2.329 nan 8.150 nan 0.000 0.449 68 Y N -1.920 118.363 120.300 -0.028 0.000 2.852 68 Y HA -0.506 4.051 4.550 0.013 0.000 0.469 68 Y C 1.487 177.396 175.900 0.015 0.000 1.171 68 Y CA 1.504 59.602 58.100 -0.004 0.000 2.627 68 Y CB -1.330 37.141 38.460 0.018 0.000 1.196 68 Y HN 0.304 nan 8.280 nan 0.000 0.624 69 C N 1.456 120.627 119.300 -0.215 0.000 2.974 69 C HA 0.517 4.986 4.460 0.014 0.000 0.282 69 C C 1.445 176.415 174.990 -0.033 0.000 1.292 69 C CA 0.612 59.473 59.018 -0.261 0.000 1.710 69 C CB -0.292 27.210 27.740 -0.397 0.000 2.036 69 C HN 1.369 nan 8.230 nan 0.000 0.629 70 G N 0.249 109.084 108.800 0.058 0.000 2.159 70 G HA2 -0.403 3.565 3.960 0.014 0.000 0.256 70 G HA3 -0.403 3.565 3.960 0.014 0.000 0.256 70 G C 0.499 175.456 174.900 0.095 0.000 0.977 70 G CA 0.592 45.730 45.100 0.063 0.000 0.652 70 G HN 0.539 nan 8.290 nan 0.000 0.531 71 Y N 2.431 122.756 120.300 0.042 0.000 2.128 71 Y HA -0.176 4.382 4.550 0.013 0.000 0.284 71 Y C 2.860 178.778 175.900 0.030 0.000 1.154 71 Y CA 3.157 61.283 58.100 0.044 0.000 1.149 71 Y CB -0.221 38.285 38.460 0.077 0.000 0.976 71 Y HN 0.595 nan 8.280 nan 0.000 0.505 72 S N -0.138 115.619 115.700 0.094 0.000 2.446 72 S HA 0.037 4.515 4.470 0.014 0.000 0.225 72 S C 2.099 176.645 174.600 -0.089 0.000 1.016 72 S CA 0.397 58.571 58.200 -0.045 0.000 0.943 72 S CB -0.656 62.625 63.200 0.136 0.000 0.786 72 S HN 0.508 nan 8.310 nan 0.000 0.508 73 A N 1.593 124.400 122.820 -0.020 0.000 1.930 73 A HA 0.130 4.458 4.320 0.014 0.000 0.217 73 A C 2.319 179.860 177.584 -0.071 0.000 1.175 73 A CA 1.401 53.418 52.037 -0.033 0.000 0.627 73 A CB -0.938 18.061 19.000 -0.002 0.000 0.815 73 A HN 0.412 nan 8.150 nan 0.000 0.443 74 V N -0.166 119.691 119.914 -0.095 0.000 2.307 74 V HA -0.219 3.909 4.120 0.014 0.000 0.245 74 V C 2.633 178.629 176.094 -0.162 0.000 1.045 74 V CA 2.262 64.496 62.300 -0.110 0.000 1.024 74 V CB -0.731 31.025 31.823 -0.112 0.000 0.651 74 V HN 0.681 nan 8.190 nan 0.000 0.449 75 R N -0.234 120.108 120.500 -0.264 0.000 2.081 75 R HA -0.148 4.200 4.340 0.014 0.000 0.235 75 R C 2.228 178.410 176.300 -0.196 0.000 1.131 75 R CA 1.905 57.836 56.100 -0.281 0.000 0.960 75 R CB -0.221 29.835 30.300 -0.407 0.000 0.856 75 R HN 0.455 nan 8.270 nan 0.000 0.436 76 M N -0.882 118.608 119.600 -0.183 0.000 2.160 76 M HA 0.056 4.545 4.480 0.014 0.000 0.264 76 M C 2.371 178.610 176.300 -0.101 0.000 1.073 76 M CA 1.487 56.697 55.300 -0.150 0.000 1.142 76 M CB -0.122 32.385 32.600 -0.155 0.000 1.358 76 M HN 0.266 nan 8.290 nan 0.000 0.422 77 A N 1.254 124.023 122.820 -0.085 0.000 2.119 77 A HA -0.112 4.216 4.320 0.014 0.000 0.217 77 A C 2.074 179.627 177.584 -0.050 0.000 1.153 77 A CA 1.007 53.009 52.037 -0.057 0.000 0.692 77 A CB -0.734 18.239 19.000 -0.044 0.000 0.799 77 A HN 0.607 nan 8.150 nan 0.000 0.458 78 R N -0.568 119.896 120.500 -0.061 0.000 2.323 78 R HA 0.220 4.568 4.340 0.014 0.000 0.198 78 R C 0.559 176.832 176.300 -0.045 0.000 0.988 78 R CA 0.855 56.926 56.100 -0.048 0.000 1.041 78 R CB -0.311 29.958 30.300 -0.053 0.000 0.926 78 R HN 0.427 nan 8.270 nan 0.000 0.476 79 L N 0.943 122.135 121.223 -0.051 0.000 3.016 79 L HA 0.348 4.697 4.340 0.014 0.000 0.267 79 L C -0.193 176.655 176.870 -0.036 0.000 1.182 79 L CA -0.437 54.376 54.840 -0.045 0.000 0.997 79 L CB 0.572 42.597 42.059 -0.056 0.000 1.354 79 L HN 0.094 nan 8.230 nan 0.000 0.569 80 L N -0.081 121.122 121.223 -0.034 0.000 2.380 80 L HA 0.211 4.560 4.340 0.014 0.000 0.273 80 L C 0.829 177.689 176.870 -0.018 0.000 1.138 80 L CA 0.024 54.849 54.840 -0.025 0.000 0.832 80 L CB 1.200 43.245 42.059 -0.024 0.000 1.124 80 L HN 0.014 nan 8.230 nan 0.000 0.454 81 S N 2.803 118.495 115.700 -0.013 0.000 2.584 81 S HA 0.160 4.638 4.470 0.014 0.000 0.270 81 S C -2.114 172.481 174.600 -0.008 0.000 1.346 81 S CA -0.861 57.334 58.200 -0.010 0.000 1.018 81 S CB 0.437 63.633 63.200 -0.006 0.000 0.899 81 S HN 0.396 nan 8.310 nan 0.000 0.542 82 P HA 0.117 nan 4.420 nan 0.000 0.263 82 P C 0.797 178.094 177.300 -0.004 0.000 1.175 82 P CA 1.035 64.131 63.100 -0.007 0.000 0.761 82 P CB 0.024 31.721 31.700 -0.006 0.000 0.794 83 G N 1.323 110.121 108.800 -0.004 0.000 2.184 83 G HA2 -0.165 3.803 3.960 0.014 0.000 0.264 83 G HA3 -0.165 3.803 3.960 0.014 0.000 0.264 83 G C 0.411 175.311 174.900 -0.000 0.000 0.975 83 G CA 0.036 45.135 45.100 -0.001 0.000 0.642 83 G HN 0.873 nan 8.290 nan 0.000 0.536 84 A N -0.340 122.479 122.820 -0.003 0.000 2.340 84 A HA 0.835 5.163 4.320 0.014 0.000 0.268 84 A C 0.523 178.104 177.584 -0.004 0.000 1.100 84 A CA -0.013 52.023 52.037 -0.003 0.000 0.803 84 A CB 0.566 19.562 19.000 -0.006 0.000 1.043 84 A HN 0.492 nan 8.150 nan 0.000 0.488 85 R N 0.085 120.583 120.500 -0.003 0.000 2.589 85 R HA 0.580 4.928 4.340 0.014 0.000 0.293 85 R C -1.385 174.907 176.300 -0.014 0.000 0.963 85 R CA -0.602 55.495 56.100 -0.004 0.000 0.905 85 R CB 1.641 31.944 30.300 0.005 0.000 1.144 85 R HN 0.604 nan 8.270 nan 0.000 0.459 86 L N 4.810 126.021 121.223 -0.020 0.000 2.376 86 L HA 0.562 4.911 4.340 0.014 0.000 0.275 86 L C -1.431 175.412 176.870 -0.044 0.000 0.987 86 L CA -0.267 54.554 54.840 -0.032 0.000 0.828 86 L CB 1.436 43.476 42.059 -0.032 0.000 1.249 86 L HN 0.568 nan 8.230 nan 0.000 0.409 87 I N 3.697 124.226 120.570 -0.070 0.000 2.377 87 I HA 0.450 4.628 4.170 0.014 0.000 0.293 87 I C 0.010 176.058 176.117 -0.116 0.000 0.987 87 I CA -0.464 60.766 61.300 -0.116 0.000 1.185 87 I CB 1.870 39.758 38.000 -0.185 0.000 1.341 87 I HN 0.668 nan 8.210 nan 0.000 0.455 88 T N 7.252 121.737 114.554 -0.114 0.000 2.864 88 T HA 0.540 4.898 4.350 0.014 0.000 0.299 88 T C -0.506 174.118 174.700 -0.127 0.000 1.011 88 T CA -0.402 61.639 62.100 -0.100 0.000 0.975 88 T CB 0.260 69.099 68.868 -0.049 0.000 0.962 88 T HN 0.342 nan 8.240 nan 0.000 0.448 89 I N 4.345 124.816 120.570 -0.165 0.000 2.416 89 I HA 0.440 4.618 4.170 0.014 0.000 0.288 89 I C 0.081 176.104 176.117 -0.157 0.000 1.051 89 I CA -0.269 60.926 61.300 -0.175 0.000 1.375 89 I CB 1.104 38.971 38.000 -0.221 0.000 1.407 89 I HN 0.582 nan 8.210 nan 0.000 0.516 90 E N 6.606 126.734 120.200 -0.119 0.000 2.317 90 E HA 0.230 4.589 4.350 0.014 0.000 0.270 90 E C 0.197 176.747 176.600 -0.083 0.000 0.899 90 E CA -0.536 55.801 56.400 -0.105 0.000 0.814 90 E CB 1.037 30.700 29.700 -0.063 0.000 1.296 90 E HN 0.554 nan 8.360 nan 0.000 0.404 91 I N 1.307 121.816 120.570 -0.101 0.000 2.394 91 I HA 0.088 4.267 4.170 0.014 0.000 0.251 91 I C 0.864 176.968 176.117 -0.021 0.000 1.136 91 I CA 0.353 61.618 61.300 -0.058 0.000 1.425 91 I CB -0.050 37.916 38.000 -0.057 0.000 1.079 91 I HN 0.285 nan 8.210 nan 0.000 0.425 92 N N 2.691 121.380 118.700 -0.017 0.000 2.411 92 N HA 0.146 4.894 4.740 0.014 0.000 0.259 92 N C -1.809 173.711 175.510 0.017 0.000 1.103 92 N CA -1.879 51.184 53.050 0.022 0.000 0.954 92 N CB 1.318 39.838 38.487 0.055 0.000 1.085 92 N HN -0.023 nan 8.380 nan 0.000 0.485 93 P HA -0.081 nan 4.420 nan 0.000 0.218 93 P C 0.402 177.708 177.300 0.011 0.000 1.148 93 P CA 1.064 64.172 63.100 0.013 0.000 0.822 93 P CB 0.450 32.161 31.700 0.018 0.000 0.784 94 D N -1.283 119.128 120.400 0.019 0.000 2.123 94 D HA -0.091 4.558 4.640 0.014 0.000 0.200 94 D C 1.987 178.282 176.300 -0.008 0.000 0.976 94 D CA 0.916 54.922 54.000 0.011 0.000 0.831 94 D CB -0.978 39.837 40.800 0.026 0.000 0.974 94 D HN 0.144 nan 8.370 nan 0.000 0.469 95 C N 1.268 120.570 119.300 0.004 0.000 2.425 95 C HA 0.017 4.485 4.460 0.014 0.000 0.277 95 C C 2.849 177.819 174.990 -0.033 0.000 1.280 95 C CA 0.712 59.715 59.018 -0.025 0.000 1.744 95 C CB -0.950 26.822 27.740 0.053 0.000 1.989 95 C HN 0.347 nan 8.230 nan 0.000 0.491 96 A N 0.171 122.983 122.820 -0.014 0.000 2.066 96 A HA 0.242 4.571 4.320 0.014 0.000 0.218 96 A C 2.257 179.832 177.584 -0.016 0.000 1.157 96 A CA 1.610 53.638 52.037 -0.016 0.000 0.670 96 A CB -0.497 18.496 19.000 -0.012 0.000 0.804 96 A HN 0.554 nan 8.150 nan 0.000 0.453 97 A N -0.430 122.380 122.820 -0.016 0.000 2.016 97 A HA 0.156 4.485 4.320 0.014 0.000 0.217 97 A C 1.960 179.530 177.584 -0.023 0.000 1.162 97 A CA 1.106 53.135 52.037 -0.014 0.000 0.662 97 A CB -0.333 18.661 19.000 -0.009 0.000 0.812 97 A HN 0.457 nan 8.150 nan 0.000 0.450 98 I N -1.135 119.408 120.570 -0.044 0.000 2.703 98 I HA -0.108 4.070 4.170 0.014 0.000 0.259 98 I C 2.343 178.424 176.117 -0.059 0.000 1.151 98 I CA 0.988 62.250 61.300 -0.064 0.000 1.470 98 I CB -0.260 37.675 38.000 -0.109 0.000 1.112 98 I HN 0.187 nan 8.210 nan 0.000 0.437 99 T N 0.284 114.807 114.554 -0.052 0.000 2.684 99 T HA -0.286 4.073 4.350 0.014 0.000 0.267 99 T C 1.816 176.510 174.700 -0.010 0.000 1.036 99 T CA 1.744 63.827 62.100 -0.029 0.000 1.148 99 T CB -0.195 68.662 68.868 -0.017 0.000 0.863 99 T HN 0.227 nan 8.240 nan 0.000 0.436 100 Q N 0.821 120.617 119.800 -0.007 0.000 2.061 100 Q HA -0.078 4.271 4.340 0.014 0.000 0.204 100 Q C 2.459 178.469 176.000 0.017 0.000 0.984 100 Q CA 1.505 57.311 55.803 0.006 0.000 0.846 100 Q CB -0.154 28.587 28.738 0.006 0.000 0.902 100 Q HN 0.159 nan 8.270 nan 0.000 0.421 101 R N -0.337 120.171 120.500 0.013 0.000 2.080 101 R HA -0.160 4.188 4.340 0.014 0.000 0.236 101 R C 2.231 178.567 176.300 0.059 0.000 1.137 101 R CA 1.873 57.993 56.100 0.033 0.000 0.943 101 R CB -0.953 29.353 30.300 0.011 0.000 0.846 101 R HN 0.417 nan 8.270 nan 0.000 0.431 102 M N 0.286 119.898 119.600 0.020 0.000 2.082 102 M HA -0.173 4.315 4.480 0.014 0.000 0.258 102 M C 2.159 178.505 176.300 0.077 0.000 1.069 102 M CA 1.513 56.827 55.300 0.024 0.000 1.102 102 M CB -0.317 32.275 32.600 -0.013 0.000 1.336 102 M HN -0.074 nan 8.290 nan 0.000 0.404 103 V N 0.432 120.376 119.914 0.050 0.000 2.295 103 V HA -0.311 3.817 4.120 0.014 0.000 0.246 103 V C 1.955 178.087 176.094 0.064 0.000 1.049 103 V CA 2.191 64.518 62.300 0.045 0.000 1.024 103 V CB -0.984 30.852 31.823 0.021 0.000 0.648 103 V HN 0.458 nan 8.190 nan 0.000 0.447 104 D N -0.549 119.892 120.400 0.069 0.000 2.104 104 D HA -0.210 4.438 4.640 0.014 0.000 0.194 104 D C 1.906 178.255 176.300 0.081 0.000 0.994 104 D CA 1.440 55.476 54.000 0.060 0.000 0.830 104 D CB -0.400 40.433 40.800 0.054 0.000 0.959 104 D HN 0.439 nan 8.370 nan 0.000 0.452 105 F N 1.533 121.475 119.950 -0.013 0.000 2.126 105 F HA -0.181 4.354 4.527 0.014 0.000 0.299 105 F C 2.231 178.025 175.800 -0.010 0.000 1.096 105 F CA 1.590 59.584 58.000 -0.011 0.000 1.255 105 F CB -0.162 38.833 39.000 -0.008 0.000 0.997 105 F HN -0.059 nan 8.300 nan 0.000 0.479 106 A N -0.389 122.574 122.820 0.238 0.000 2.172 106 A HA 0.221 4.549 4.320 0.014 0.000 0.216 106 A C 1.914 179.516 177.584 0.030 0.000 1.154 106 A CA 1.058 53.176 52.037 0.134 0.000 0.701 106 A CB -1.475 17.585 19.000 0.101 0.000 0.789 106 A HN 1.018 nan 8.150 nan 0.000 0.465 107 G N -2.278 106.524 108.800 0.004 0.000 2.143 107 G HA2 -0.214 3.754 3.960 0.014 0.000 0.248 107 G HA3 -0.214 3.754 3.960 0.014 0.000 0.248 107 G C 0.499 175.393 174.900 -0.010 0.000 0.991 107 G CA 0.352 45.438 45.100 -0.023 0.000 0.689 107 G HN 0.838 nan 8.290 nan 0.000 0.522 108 V N 1.702 121.618 119.914 0.003 0.000 3.271 108 V HA 0.142 4.270 4.120 0.014 0.000 0.327 108 V C 2.249 178.342 176.094 -0.001 0.000 1.389 108 V CA 1.166 63.465 62.300 -0.002 0.000 1.156 108 V CB 0.472 32.293 31.823 -0.004 0.000 1.103 108 V HN 0.697 nan 8.190 nan 0.000 0.453 109 K N -0.050 120.352 120.400 0.002 0.000 2.283 109 K HA -0.164 4.164 4.320 0.014 0.000 0.202 109 K C 1.019 177.620 176.600 0.003 0.000 1.048 109 K CA 1.604 57.894 56.287 0.005 0.000 0.948 109 K CB -0.009 32.495 32.500 0.006 0.000 0.742 109 K HN 0.355 nan 8.250 nan 0.000 0.458 110 D N 1.783 122.183 120.400 -0.001 0.000 2.323 110 D HA -0.047 4.601 4.640 0.014 0.000 0.209 110 D C 1.353 177.654 176.300 0.001 0.000 0.973 110 D CA 0.844 54.844 54.000 -0.000 0.000 0.874 110 D CB 0.351 41.149 40.800 -0.004 0.000 0.930 110 D HN 0.553 nan 8.370 nan 0.000 0.521 111 K N -0.114 120.285 120.400 -0.003 0.000 2.374 111 K HA 0.165 4.494 4.320 0.014 0.000 0.202 111 K C -0.011 176.585 176.600 -0.006 0.000 1.040 111 K CA -0.037 56.247 56.287 -0.004 0.000 1.085 111 K CB 1.161 33.655 32.500 -0.009 0.000 0.873 111 K HN -0.210 nan 8.250 nan 0.000 0.539 112 V N 2.266 122.177 119.914 -0.004 0.000 2.378 112 V HA 0.233 4.361 4.120 0.014 0.000 0.288 112 V C -0.709 175.385 176.094 -0.001 0.000 1.016 112 V CA -0.596 61.699 62.300 -0.009 0.000 0.840 112 V CB 1.567 33.383 31.823 -0.012 0.000 0.994 112 V HN 0.172 nan 8.190 nan 0.000 0.431 113 T N 6.539 121.090 114.554 -0.005 0.000 2.758 113 T HA 0.579 4.937 4.350 0.014 0.000 0.285 113 T C -0.270 174.416 174.700 -0.024 0.000 0.981 113 T CA -0.344 61.763 62.100 0.012 0.000 0.965 113 T CB 0.985 69.883 68.868 0.050 0.000 0.927 113 T HN 0.245 nan 8.240 nan 0.000 0.448 114 L N 3.899 125.120 121.223 -0.004 0.000 2.331 114 L HA 0.366 4.714 4.340 0.014 0.000 0.278 114 L C -0.101 176.750 176.870 -0.031 0.000 1.106 114 L CA -0.104 54.720 54.840 -0.026 0.000 0.824 114 L CB 0.972 43.026 42.059 -0.008 0.000 1.142 114 L HN 0.395 nan 8.230 nan 0.000 0.443 115 V N 4.796 124.652 119.914 -0.098 0.000 2.334 115 V HA 0.294 4.422 4.120 0.014 0.000 0.281 115 V C -0.199 175.859 176.094 -0.060 0.000 1.016 115 V CA -0.776 61.461 62.300 -0.104 0.000 0.832 115 V CB 1.544 33.201 31.823 -0.277 0.000 0.999 115 V HN 0.401 nan 8.190 nan 0.000 0.439 116 V N 4.801 124.708 119.914 -0.011 0.000 2.353 116 V HA 0.906 5.034 4.120 0.014 0.000 0.264 116 V C 0.782 176.870 176.094 -0.009 0.000 1.049 116 V CA 0.451 62.743 62.300 -0.012 0.000 0.896 116 V CB 0.250 32.076 31.823 0.004 0.000 1.025 116 V HN 1.121 nan 8.190 nan 0.000 0.475 117 G N 3.409 112.192 108.800 -0.028 0.000 2.320 117 G HA2 0.554 4.523 3.960 0.014 0.000 0.297 117 G HA3 0.554 4.523 3.960 0.014 0.000 0.297 117 G C -0.907 173.968 174.900 -0.041 0.000 1.344 117 G CA -0.304 44.783 45.100 -0.021 0.000 0.851 117 G HN 0.970 nan 8.290 nan 0.000 0.567 118 A N 0.128 122.933 122.820 -0.025 0.000 2.409 118 A HA 0.604 4.932 4.320 0.014 0.000 0.262 118 A C 1.801 179.359 177.584 -0.042 0.000 1.113 118 A CA 0.963 52.984 52.037 -0.028 0.000 0.790 118 A CB 0.532 19.534 19.000 0.004 0.000 1.046 118 A HN 2.243 nan 8.150 nan 0.000 0.496 119 S N 1.995 117.654 115.700 -0.068 0.000 2.387 119 S HA -0.293 4.185 4.470 0.014 0.000 0.230 119 S C 1.681 176.247 174.600 -0.057 0.000 1.035 119 S CA 1.651 59.789 58.200 -0.105 0.000 1.014 119 S CB -0.436 62.652 63.200 -0.186 0.000 0.836 119 S HN 0.875 nan 8.310 nan 0.000 0.466 120 Q N 1.080 120.871 119.800 -0.014 0.000 2.224 120 Q HA -0.107 4.241 4.340 0.014 0.000 0.203 120 Q C 0.920 176.918 176.000 -0.004 0.000 0.970 120 Q CA 1.543 57.346 55.803 -0.001 0.000 0.865 120 Q CB -0.590 28.160 28.738 0.021 0.000 0.922 120 Q HN 0.531 nan 8.270 nan 0.000 0.445 121 D N 1.368 121.765 120.400 -0.005 0.000 2.240 121 D HA 0.054 4.702 4.640 0.014 0.000 0.206 121 D C 2.124 178.425 176.300 0.001 0.000 0.963 121 D CA 0.923 54.924 54.000 0.002 0.000 0.863 121 D CB 0.240 41.045 40.800 0.008 0.000 0.973 121 D HN 0.501 nan 8.370 nan 0.000 0.501 122 I N -1.630 118.931 120.570 -0.015 0.000 3.427 122 I HA 0.088 4.266 4.170 0.014 0.000 0.288 122 I C 2.231 178.332 176.117 -0.025 0.000 1.249 122 I CA 0.125 61.419 61.300 -0.011 0.000 1.421 122 I CB -0.157 37.824 38.000 -0.032 0.000 1.086 122 I HN -0.178 nan 8.210 nan 0.000 0.448 123 I N 2.512 123.056 120.570 -0.043 0.000 2.208 123 I HA -0.146 4.032 4.170 0.014 0.000 0.245 123 I C -0.274 175.831 176.117 -0.019 0.000 1.097 123 I CA 1.780 63.051 61.300 -0.048 0.000 1.363 123 I CB -1.313 36.653 38.000 -0.056 0.000 1.051 123 I HN 0.220 nan 8.210 nan 0.000 0.413 124 P HA -0.114 nan 4.420 nan 0.000 0.229 124 P C 1.019 178.331 177.300 0.021 0.000 1.160 124 P CA 1.124 64.228 63.100 0.006 0.000 0.777 124 P CB 0.004 31.708 31.700 0.008 0.000 0.814 125 Q N -1.636 118.184 119.800 0.035 0.000 2.319 125 Q HA 0.114 4.462 4.340 0.014 0.000 0.202 125 Q C 1.499 177.571 176.000 0.119 0.000 0.896 125 Q CA -0.198 55.646 55.803 0.068 0.000 0.942 125 Q CB -0.235 28.553 28.738 0.083 0.000 1.083 125 Q HN 0.137 nan 8.270 nan 0.000 0.510 126 L N 1.302 122.572 121.223 0.077 0.000 2.017 126 L HA -0.179 4.169 4.340 0.014 0.000 0.208 126 L C 1.890 178.831 176.870 0.119 0.000 1.073 126 L CA 1.922 56.812 54.840 0.084 0.000 0.745 126 L CB -0.183 41.864 42.059 -0.020 0.000 0.894 126 L HN 0.013 nan 8.230 nan 0.000 0.432 127 K N -0.904 119.535 120.400 0.065 0.000 2.009 127 K HA -0.176 4.152 4.320 0.014 0.000 0.210 127 K C 2.077 178.712 176.600 0.058 0.000 1.049 127 K CA 1.459 57.777 56.287 0.052 0.000 0.929 127 K CB -0.078 32.439 32.500 0.028 0.000 0.714 127 K HN 0.161 nan 8.250 nan 0.000 0.440 128 K N 0.959 121.389 120.400 0.050 0.000 2.021 128 K HA -0.065 4.264 4.320 0.014 0.000 0.205 128 K C 2.062 178.661 176.600 -0.001 0.000 1.047 128 K CA 1.237 57.537 56.287 0.022 0.000 0.943 128 K CB -0.255 32.252 32.500 0.011 0.000 0.725 128 K HN 0.001 nan 8.250 nan 0.000 0.439 129 K N -0.276 120.124 120.400 0.001 0.000 2.147 129 K HA -0.100 4.228 4.320 0.014 0.000 0.205 129 K C 1.042 177.443 176.600 -0.331 0.000 1.049 129 K CA 1.302 57.490 56.287 -0.165 0.000 0.936 129 K CB 0.034 32.424 32.500 -0.183 0.000 0.722 129 K HN 0.138 nan 8.250 nan 0.000 0.446 130 Y N -0.185 120.107 120.300 -0.013 0.000 2.612 130 Y HA 0.129 4.687 4.550 0.012 0.000 0.250 130 Y C -0.568 175.324 175.900 -0.012 0.000 1.175 130 Y CA -0.812 57.280 58.100 -0.014 0.000 1.205 130 Y CB 0.645 39.094 38.460 -0.018 0.000 1.201 130 Y HN 0.009 nan 8.280 nan 0.000 0.532 131 D N 1.304 121.752 120.400 0.080 0.000 3.278 131 D HA -0.159 4.489 4.640 0.014 0.000 0.233 131 D C -1.419 174.917 176.300 0.060 0.000 1.149 131 D CA 0.529 54.558 54.000 0.050 0.000 0.957 131 D CB -0.756 40.062 40.800 0.029 0.000 0.913 131 D HN 0.063 nan 8.370 nan 0.000 0.409 132 V N 3.270 123.217 119.914 0.055 0.000 2.577 132 V HA 0.317 4.445 4.120 0.014 0.000 0.303 132 V C 0.721 176.830 176.094 0.025 0.000 1.042 132 V CA -0.560 61.764 62.300 0.040 0.000 0.872 132 V CB 1.882 33.729 31.823 0.041 0.000 0.998 132 V HN 0.370 nan 8.190 nan 0.000 0.423 133 D N 3.097 123.507 120.400 0.018 0.000 2.435 133 D HA 0.132 4.780 4.640 0.014 0.000 0.257 133 D C 0.743 177.048 176.300 0.009 0.000 1.290 133 D CA 1.298 55.307 54.000 0.014 0.000 0.994 133 D CB 0.551 41.359 40.800 0.015 0.000 1.014 133 D HN 0.651 nan 8.370 nan 0.000 0.378 134 T N -0.762 113.798 114.554 0.009 0.000 2.887 134 T HA 0.619 4.977 4.350 0.014 0.000 0.288 134 T C -0.009 174.692 174.700 0.001 0.000 1.021 134 T CA -0.878 61.225 62.100 0.004 0.000 1.000 134 T CB 1.362 70.239 68.868 0.014 0.000 1.034 134 T HN 0.088 nan 8.240 nan 0.000 0.467 135 L N 2.599 123.817 121.223 -0.009 0.000 2.319 135 L HA 0.299 4.647 4.340 0.014 0.000 0.280 135 L C 0.769 177.641 176.870 0.003 0.000 1.099 135 L CA -0.684 54.150 54.840 -0.010 0.000 0.828 135 L CB 0.560 42.603 42.059 -0.027 0.000 1.150 135 L HN 0.759 nan 8.230 nan 0.000 0.442 136 D N 2.856 123.260 120.400 0.007 0.000 2.277 136 D HA 0.027 4.675 4.640 0.014 0.000 0.208 136 D C 0.377 176.682 176.300 0.009 0.000 0.962 136 D CA 1.157 55.167 54.000 0.016 0.000 0.865 136 D CB 0.627 41.440 40.800 0.022 0.000 0.939 136 D HN 0.419 nan 8.370 nan 0.000 0.510 137 M N 0.494 120.096 119.600 0.003 0.000 2.373 137 M HA 0.236 4.724 4.480 0.014 0.000 0.290 137 M C -2.397 173.908 176.300 0.008 0.000 1.143 137 M CA -0.443 54.860 55.300 0.005 0.000 0.949 137 M CB 2.517 35.117 32.600 -0.001 0.000 1.756 137 M HN -0.410 nan 8.290 nan 0.000 0.494 138 V N 4.538 124.465 119.914 0.021 0.000 2.487 138 V HA 0.482 4.610 4.120 0.014 0.000 0.298 138 V C -1.186 174.945 176.094 0.062 0.000 1.028 138 V CA -0.473 61.828 62.300 0.002 0.000 0.860 138 V CB 1.757 33.553 31.823 -0.045 0.000 0.991 138 V HN 0.766 nan 8.190 nan 0.000 0.427 139 F N 6.126 126.002 119.950 -0.122 0.000 2.361 139 F HA 0.657 5.192 4.527 0.013 0.000 0.364 139 F C -0.544 175.138 175.800 -0.196 0.000 1.120 139 F CA -0.785 57.141 58.000 -0.124 0.000 1.102 139 F CB 0.888 39.834 39.000 -0.089 0.000 1.183 139 F HN 0.324 nan 8.300 nan 0.000 0.476 140 L N 6.443 127.239 121.223 -0.712 0.000 2.265 140 L HA 0.327 4.675 4.340 0.014 0.000 0.288 140 L C -0.101 176.152 176.870 -1.028 0.000 1.058 140 L CA 0.204 54.504 54.840 -0.901 0.000 0.809 140 L CB 1.010 42.367 42.059 -1.170 0.000 1.179 140 L HN 0.589 nan 8.230 nan 0.000 0.429 141 D N -0.688 119.335 120.400 -0.628 0.000 2.755 141 D HA 0.023 4.672 4.640 0.014 0.000 0.293 141 D C 0.373 176.685 176.300 0.019 0.000 1.642 141 D CA -0.092 53.730 54.000 -0.297 0.000 0.825 141 D CB 0.270 40.770 40.800 -0.499 0.000 1.303 141 D HN 0.558 nan 8.370 nan 0.000 0.434 142 H N -1.405 117.553 119.070 -0.186 0.000 2.689 142 H HA 0.303 4.867 4.556 0.013 0.000 0.240 142 H C 0.280 175.704 175.328 0.160 0.000 1.561 142 H CA -0.620 55.323 56.048 -0.175 0.000 1.600 142 H CB -0.994 28.597 29.762 -0.285 0.000 1.620 142 H HN 0.009 nan 8.280 nan 0.000 0.865 143 W N 0.806 122.066 121.300 -0.067 0.000 2.193 143 W HA 0.064 4.729 4.660 0.009 0.000 0.338 143 W C 1.147 177.529 176.519 -0.228 0.000 1.310 143 W CA -1.054 56.215 57.345 -0.126 0.000 1.243 143 W CB 0.654 30.060 29.460 -0.089 0.000 1.165 143 W HN 0.354 nan 8.180 nan 0.000 0.566 144 K N 1.654 122.074 120.400 0.034 0.000 2.283 144 K HA -0.139 4.190 4.320 0.014 0.000 0.202 144 K C 1.144 177.600 176.600 -0.240 0.000 1.048 144 K CA 1.288 57.383 56.287 -0.320 0.000 0.948 144 K CB -0.525 31.776 32.500 -0.331 0.000 0.742 144 K HN 0.576 nan 8.250 nan 0.000 0.458 145 D N -0.228 120.119 120.400 -0.088 0.000 2.347 145 D HA -0.097 4.551 4.640 0.014 0.000 0.215 145 D C 1.394 177.682 176.300 -0.020 0.000 0.976 145 D CA 0.553 54.523 54.000 -0.051 0.000 0.884 145 D CB -0.050 40.733 40.800 -0.029 0.000 0.915 145 D HN 0.040 nan 8.370 nan 0.000 0.526 146 R N -0.958 119.514 120.500 -0.047 0.000 2.334 146 R HA 0.138 4.486 4.340 0.014 0.000 0.212 146 R C 1.369 177.657 176.300 -0.020 0.000 0.897 146 R CA -0.185 55.884 56.100 -0.053 0.000 1.056 146 R CB -0.145 30.098 30.300 -0.096 0.000 1.046 146 R HN 0.303 nan 8.270 nan 0.000 0.513 147 Y N 1.308 121.406 120.300 -0.336 0.000 2.014 147 Y HA -0.342 4.215 4.550 0.013 0.000 0.272 147 Y C 2.549 178.303 175.900 -0.243 0.000 1.164 147 Y CA 1.257 59.118 58.100 -0.399 0.000 1.114 147 Y CB -0.163 37.925 38.460 -0.620 0.000 0.961 147 Y HN 0.045 nan 8.280 nan 0.000 0.489 148 L N -0.073 121.225 121.223 0.125 0.000 1.989 148 L HA -0.171 4.177 4.340 0.014 0.000 0.211 148 L C -0.631 176.259 176.870 0.032 0.000 1.071 148 L CA 1.519 56.447 54.840 0.147 0.000 0.749 148 L CB -1.661 40.472 42.059 0.123 0.000 0.890 148 L HN 0.151 nan 8.230 nan 0.000 0.431 149 P HA -0.201 nan 4.420 nan 0.000 0.214 149 P C 0.863 178.171 177.300 0.014 0.000 1.169 149 P CA 1.714 64.822 63.100 0.014 0.000 0.908 149 P CB -0.213 31.502 31.700 0.026 0.000 0.791 150 D N -1.531 118.885 120.400 0.027 0.000 2.309 150 D HA -0.076 4.572 4.640 0.014 0.000 0.212 150 D C 1.783 178.072 176.300 -0.019 0.000 0.968 150 D CA 1.102 55.107 54.000 0.009 0.000 0.882 150 D CB -0.623 40.205 40.800 0.047 0.000 0.918 150 D HN 0.197 nan 8.370 nan 0.000 0.503 151 T N 0.457 115.008 114.554 -0.005 0.000 2.851 151 T HA 0.025 4.383 4.350 0.014 0.000 0.262 151 T C 2.174 176.909 174.700 0.058 0.000 1.043 151 T CA 0.370 62.491 62.100 0.036 0.000 1.140 151 T CB 0.025 68.964 68.868 0.117 0.000 0.872 151 T HN 0.115 nan 8.240 nan 0.000 0.446 152 L N 0.537 121.779 121.223 0.031 0.000 2.156 152 L HA 0.042 4.390 4.340 0.014 0.000 0.208 152 L C 2.301 179.184 176.870 0.021 0.000 1.095 152 L CA 0.439 55.300 54.840 0.034 0.000 0.770 152 L CB -0.492 41.565 42.059 -0.004 0.000 0.914 152 L HN 0.181 nan 8.230 nan 0.000 0.439 153 L N -0.266 120.960 121.223 0.006 0.000 2.072 153 L HA -0.129 4.219 4.340 0.014 0.000 0.205 153 L C 2.245 179.105 176.870 -0.016 0.000 1.079 153 L CA 1.662 56.500 54.840 -0.002 0.000 0.752 153 L CB -0.379 41.676 42.059 -0.006 0.000 0.906 153 L HN 0.117 nan 8.230 nan 0.000 0.436 154 L N -0.776 120.431 121.223 -0.027 0.000 2.093 154 L HA -0.201 4.147 4.340 0.014 0.000 0.208 154 L C 2.520 179.350 176.870 -0.066 0.000 1.085 154 L CA 1.505 56.315 54.840 -0.050 0.000 0.755 154 L CB -0.381 41.642 42.059 -0.061 0.000 0.904 154 L HN 0.407 nan 8.230 nan 0.000 0.435 155 E N 0.329 120.496 120.200 -0.055 0.000 2.072 155 E HA -0.289 4.069 4.350 0.014 0.000 0.191 155 E C 2.050 178.634 176.600 -0.026 0.000 0.985 155 E CA 1.332 57.683 56.400 -0.083 0.000 0.801 155 E CB 0.071 29.765 29.700 -0.010 0.000 0.750 155 E HN 0.446 nan 8.360 nan 0.000 0.452 156 E N -0.134 120.067 120.200 0.002 0.000 2.038 156 E HA -0.215 4.143 4.350 0.014 0.000 0.195 156 E C 1.625 178.227 176.600 0.004 0.000 1.000 156 E CA 1.738 58.145 56.400 0.013 0.000 0.803 156 E CB -0.190 29.519 29.700 0.016 0.000 0.750 156 E HN 0.374 nan 8.360 nan 0.000 0.448 157 C N 0.591 119.887 119.300 -0.007 0.000 2.511 157 C HA 0.251 4.719 4.460 0.014 0.000 0.277 157 C C 1.519 176.504 174.990 -0.009 0.000 1.451 157 C CA 0.459 59.474 59.018 -0.006 0.000 1.735 157 C CB -1.400 26.335 27.740 -0.010 0.000 1.704 157 C HN 0.766 nan 8.230 nan 0.000 0.571 158 G N 0.795 109.586 108.800 -0.016 0.000 2.198 158 G HA2 -0.281 3.687 3.960 0.014 0.000 0.260 158 G HA3 -0.281 3.687 3.960 0.014 0.000 0.260 158 G C 0.501 175.386 174.900 -0.026 0.000 1.025 158 G CA 0.300 45.392 45.100 -0.014 0.000 0.769 158 G HN 0.581 nan 8.290 nan 0.000 0.507 159 L N -0.876 120.319 121.223 -0.048 0.000 2.554 159 L HA 0.327 4.675 4.340 0.014 0.000 0.226 159 L C 1.396 178.222 176.870 -0.074 0.000 1.137 159 L CA 0.257 55.067 54.840 -0.049 0.000 0.863 159 L CB 0.057 42.086 42.059 -0.051 0.000 0.985 159 L HN 0.257 nan 8.230 nan 0.000 0.451 160 L N 0.988 122.128 121.223 -0.138 0.000 2.275 160 L HA 0.356 4.704 4.340 0.014 0.000 0.288 160 L C 0.241 177.065 176.870 -0.076 0.000 1.046 160 L CA -0.249 54.452 54.840 -0.231 0.000 0.805 160 L CB 1.145 42.795 42.059 -0.682 0.000 1.193 160 L HN 0.094 nan 8.230 nan 0.000 0.426 161 R N 3.195 123.722 120.500 0.046 0.000 2.668 161 R HA 0.283 4.631 4.340 0.014 0.000 0.279 161 R C -0.634 175.816 176.300 0.250 0.000 0.976 161 R CA -0.965 55.213 56.100 0.131 0.000 0.978 161 R CB 1.620 31.963 30.300 0.071 0.000 1.133 161 R HN 0.452 nan 8.270 nan 0.000 0.484 162 K N 1.335 121.841 120.400 0.176 0.000 2.419 162 K HA 0.112 4.441 4.320 0.014 0.000 0.282 162 K C 0.516 177.160 176.600 0.073 0.000 1.056 162 K CA 1.513 57.850 56.287 0.083 0.000 1.035 162 K CB -0.245 32.256 32.500 0.002 0.000 0.921 162 K HN 0.796 nan 8.250 nan 0.000 0.472 163 G N 2.426 111.269 108.800 0.071 0.000 2.176 163 G HA2 -0.237 3.731 3.960 0.014 0.000 0.232 163 G HA3 -0.237 3.731 3.960 0.014 0.000 0.232 163 G C 0.066 175.008 174.900 0.070 0.000 0.986 163 G CA 0.084 45.222 45.100 0.063 0.000 0.643 163 G HN 0.741 nan 8.290 nan 0.000 0.522 164 T N 1.150 115.774 114.554 0.116 0.000 2.908 164 T HA 0.378 4.736 4.350 0.014 0.000 0.301 164 T C 0.623 175.372 174.700 0.082 0.000 1.019 164 T CA 0.348 62.503 62.100 0.091 0.000 1.152 164 T CB 1.907 70.835 68.868 0.100 0.000 0.966 164 T HN 0.468 nan 8.240 nan 0.000 0.540 165 V N 5.743 125.660 119.914 0.006 0.000 2.334 165 V HA 0.237 4.365 4.120 0.014 0.000 0.267 165 V C -0.091 176.036 176.094 0.056 0.000 1.040 165 V CA -0.691 61.593 62.300 -0.027 0.000 0.866 165 V CB 0.678 32.369 31.823 -0.221 0.000 1.019 165 V HN 0.588 nan 8.190 nan 0.000 0.468 166 L N 6.270 127.578 121.223 0.141 0.000 2.260 166 L HA 0.426 4.774 4.340 0.014 0.000 0.289 166 L C -0.161 176.811 176.870 0.170 0.000 1.057 166 L CA 0.414 55.348 54.840 0.156 0.000 0.811 166 L CB 1.083 43.283 42.059 0.234 0.000 1.184 166 L HN 0.461 nan 8.230 nan 0.000 0.429 167 L N 3.565 124.887 121.223 0.164 0.000 2.305 167 L HA 0.780 5.128 4.340 0.014 0.000 0.284 167 L C -0.378 176.631 176.870 0.231 0.000 1.013 167 L CA -0.500 54.475 54.840 0.225 0.000 0.819 167 L CB 1.518 43.717 42.059 0.234 0.000 1.227 167 L HN 0.731 nan 8.230 nan 0.000 0.417 168 A N 3.441 126.404 122.820 0.238 0.000 2.318 168 A HA 0.488 4.816 4.320 0.014 0.000 0.317 168 A C -1.038 176.703 177.584 0.262 0.000 1.159 168 A CA -0.640 51.504 52.037 0.178 0.000 0.799 168 A CB 1.360 20.600 19.000 0.399 0.000 1.194 168 A HN 0.682 nan 8.150 nan 0.000 0.479 169 D N 1.115 121.624 120.400 0.182 0.000 2.193 169 D HA 0.396 5.044 4.640 0.014 0.000 0.249 169 D C 0.277 176.712 176.300 0.225 0.000 1.034 169 D CA 0.340 54.474 54.000 0.224 0.000 0.902 169 D CB 0.361 41.270 40.800 0.181 0.000 1.182 169 D HN 0.632 nan 8.370 nan 0.000 0.436 170 N N 1.105 119.907 118.700 0.170 0.000 2.818 170 N HA -0.180 4.568 4.740 0.014 0.000 0.250 170 N C 0.558 176.115 175.510 0.078 0.000 1.108 170 N CA 0.400 53.517 53.050 0.111 0.000 0.745 170 N CB -1.132 37.404 38.487 0.082 0.000 1.104 170 N HN 0.158 nan 8.380 nan 0.000 0.557 171 V N 0.010 120.013 119.914 0.148 0.000 2.913 171 V HA -0.136 3.993 4.120 0.014 0.000 0.260 171 V C 1.746 177.902 176.094 0.104 0.000 1.098 171 V CA 1.343 63.736 62.300 0.155 0.000 1.121 171 V CB -0.217 31.768 31.823 0.270 0.000 0.714 171 V HN 0.430 nan 8.190 nan 0.000 0.487 172 I N -1.947 118.685 120.570 0.104 0.000 3.194 172 I HA 0.146 4.324 4.170 0.014 0.000 0.271 172 I C 0.723 176.860 176.117 0.034 0.000 1.150 172 I CA 0.764 62.100 61.300 0.061 0.000 1.440 172 I CB -0.322 37.726 38.000 0.079 0.000 1.276 172 I HN 0.256 nan 8.210 nan 0.000 0.457 173 C N 2.075 121.402 119.300 0.046 0.000 2.482 173 C HA 0.373 4.841 4.460 0.014 0.000 0.317 173 C C -1.486 173.526 174.990 0.035 0.000 1.197 173 C CA -0.653 58.382 59.018 0.029 0.000 1.432 173 C CB 1.978 29.741 27.740 0.039 0.000 2.062 173 C HN 0.120 nan 8.230 nan 0.000 0.471 174 P HA 0.131 nan 4.420 nan 0.000 0.230 174 P C 0.593 177.864 177.300 -0.048 0.000 1.158 174 P CA 1.616 64.697 63.100 -0.031 0.000 0.769 174 P CB -0.016 31.652 31.700 -0.053 0.000 0.807 175 G N -0.884 107.883 108.800 -0.055 0.000 2.770 175 G HA2 0.216 4.184 3.960 0.014 0.000 0.686 175 G HA3 0.216 4.184 3.960 0.014 0.000 0.686 175 G C -0.631 174.188 174.900 -0.135 0.000 1.180 175 G CA -0.473 44.589 45.100 -0.063 0.000 0.767 175 G HN 0.204 nan 8.290 nan 0.000 0.646 176 A N 3.338 126.088 122.820 -0.116 0.000 3.258 176 A HA 0.796 5.124 4.320 0.014 0.000 0.318 176 A C -0.617 176.970 177.584 0.005 0.000 0.990 176 A CA -0.201 51.740 52.037 -0.160 0.000 0.885 176 A CB 0.898 19.685 19.000 -0.355 0.000 1.090 176 A HN 0.571 nan 8.150 nan 0.000 0.479 177 P HA -0.179 nan 4.420 nan 0.000 0.217 177 P C 0.768 178.081 177.300 0.022 0.000 1.150 177 P CA 1.745 64.845 63.100 -0.000 0.000 0.832 177 P CB 0.196 31.885 31.700 -0.018 0.000 0.787 178 D N -0.300 120.123 120.400 0.039 0.000 2.144 178 D HA -0.199 4.449 4.640 0.014 0.000 0.200 178 D C 2.096 178.467 176.300 0.118 0.000 0.978 178 D CA 0.774 54.812 54.000 0.063 0.000 0.833 178 D CB -1.481 39.350 40.800 0.051 0.000 0.961 178 D HN 0.212 nan 8.370 nan 0.000 0.470 179 F N 1.005 120.958 119.950 0.005 0.000 2.084 179 F HA -0.040 4.496 4.527 0.015 0.000 0.296 179 F C 2.371 178.197 175.800 0.043 0.000 1.111 179 F CA 0.960 58.983 58.000 0.038 0.000 1.224 179 F CB -0.180 38.876 39.000 0.093 0.000 0.991 179 F HN -0.130 nan 8.300 nan 0.000 0.471 180 L N 0.261 121.422 121.223 -0.103 0.000 2.013 180 L HA -0.299 4.049 4.340 0.014 0.000 0.212 180 L C 2.774 179.535 176.870 -0.181 0.000 1.073 180 L CA 1.554 56.276 54.840 -0.197 0.000 0.753 180 L CB -1.012 41.027 42.059 -0.033 0.000 0.890 180 L HN 0.383 nan 8.230 nan 0.000 0.432 181 A N -1.092 121.678 122.820 -0.083 0.000 1.902 181 A HA -0.312 4.017 4.320 0.014 0.000 0.217 181 A C 2.017 179.566 177.584 -0.057 0.000 1.181 181 A CA 1.986 53.992 52.037 -0.052 0.000 0.623 181 A CB -0.806 18.189 19.000 -0.007 0.000 0.818 181 A HN 0.599 nan 8.150 nan 0.000 0.443 182 H N -1.082 117.901 119.070 -0.145 0.000 2.326 182 H HA -0.036 4.528 4.556 0.014 0.000 0.301 182 H C 2.008 177.227 175.328 -0.181 0.000 1.081 182 H CA 2.009 57.984 56.048 -0.120 0.000 1.334 182 H CB -0.141 29.574 29.762 -0.079 0.000 1.385 182 H HN 0.152 nan 8.280 nan 0.000 0.504 183 V N 0.622 120.325 119.914 -0.352 0.000 2.379 183 V HA -0.151 3.977 4.120 0.014 0.000 0.245 183 V C 2.258 178.241 176.094 -0.186 0.000 1.044 183 V CA 1.886 63.914 62.300 -0.454 0.000 1.036 183 V CB -0.350 30.960 31.823 -0.853 0.000 0.664 183 V HN 0.412 nan 8.190 nan 0.000 0.453 184 R N -0.019 120.372 120.500 -0.182 0.000 2.096 184 R HA -0.067 4.282 4.340 0.014 0.000 0.235 184 R C 2.278 178.538 176.300 -0.067 0.000 1.127 184 R CA 1.469 57.514 56.100 -0.090 0.000 0.968 184 R CB -0.752 29.495 30.300 -0.087 0.000 0.861 184 R HN 0.625 nan 8.270 nan 0.000 0.440 185 G N -0.240 108.503 108.800 -0.096 0.000 2.494 185 G HA2 -0.107 3.861 3.960 0.014 0.000 0.216 185 G HA3 -0.107 3.861 3.960 0.014 0.000 0.216 185 G C 0.459 175.307 174.900 -0.088 0.000 1.140 185 G CA -0.178 44.872 45.100 -0.083 0.000 0.801 185 G HN 0.183 nan 8.290 nan 0.000 0.536 186 S N 0.308 115.938 115.700 -0.117 0.000 2.564 186 S HA 0.285 4.763 4.470 0.014 0.000 0.278 186 S C 1.721 176.325 174.600 0.006 0.000 1.333 186 S CA 0.271 58.426 58.200 -0.075 0.000 1.048 186 S CB 1.021 64.190 63.200 -0.051 0.000 0.900 186 S HN 0.374 nan 8.310 nan 0.000 0.505 187 S N 2.620 118.303 115.700 -0.028 0.000 2.603 187 S HA 0.005 4.483 4.470 0.014 0.000 0.220 187 S C 1.287 175.816 174.600 -0.118 0.000 0.967 187 S CA -0.015 58.154 58.200 -0.052 0.000 0.920 187 S CB -0.676 62.491 63.200 -0.055 0.000 0.773 187 S HN 0.715 nan 8.310 nan 0.000 0.529 188 C N 0.463 119.674 119.300 -0.149 0.000 2.673 188 C HA 0.470 4.938 4.460 0.014 0.000 0.264 188 C C 0.052 174.641 174.990 -0.668 0.000 1.304 188 C CA -0.632 58.107 59.018 -0.466 0.000 1.727 188 C CB -1.530 25.919 27.740 -0.484 0.000 1.932 188 C HN 0.568 nan 8.230 nan 0.000 0.563 189 F N 0.790 120.723 119.950 -0.028 0.000 2.518 189 F HA 0.398 4.933 4.527 0.014 0.000 0.323 189 F C 0.018 175.812 175.800 -0.010 0.000 1.129 189 F CA -0.577 57.434 58.000 0.018 0.000 0.920 189 F CB 0.837 39.869 39.000 0.052 0.000 1.160 189 F HN -0.057 nan 8.300 nan 0.000 0.440 190 E N 3.012 123.308 120.200 0.159 0.000 2.109 190 E HA 0.463 4.822 4.350 0.014 0.000 0.278 190 E C -1.433 175.243 176.600 0.128 0.000 0.954 190 E CA -0.382 56.078 56.400 0.100 0.000 0.779 190 E CB 1.001 30.736 29.700 0.057 0.000 1.093 190 E HN 0.660 nan 8.360 nan 0.000 0.401 191 C N 3.150 122.508 119.300 0.097 0.000 2.382 191 C HA 0.585 5.053 4.460 0.014 0.000 0.327 191 C C 0.002 175.039 174.990 0.079 0.000 1.250 191 C CA -0.566 58.512 59.018 0.100 0.000 1.707 191 C CB 1.209 28.987 27.740 0.063 0.000 2.272 191 C HN 0.628 nan 8.230 nan 0.000 0.506 192 T N 0.999 115.618 114.554 0.109 0.000 2.861 192 T HA 0.394 4.752 4.350 0.014 0.000 0.287 192 T C -1.048 173.667 174.700 0.025 0.000 1.003 192 T CA -0.297 61.812 62.100 0.015 0.000 0.977 192 T CB 1.130 69.977 68.868 -0.035 0.000 0.996 192 T HN 0.758 nan 8.240 nan 0.000 0.448 193 H N 1.168 120.119 119.070 -0.198 0.000 2.457 193 H HA 0.512 5.076 4.556 0.014 0.000 0.335 193 H C -1.522 173.607 175.328 -0.332 0.000 1.115 193 H CA -0.688 55.292 56.048 -0.114 0.000 1.219 193 H CB 0.590 30.322 29.762 -0.050 0.000 1.471 193 H HN 0.634 nan 8.280 nan 0.000 0.491 194 Y N 4.318 124.303 120.300 -0.524 0.000 2.464 194 Y HA 0.154 4.713 4.550 0.014 0.000 0.326 194 Y C -0.255 175.362 175.900 -0.472 0.000 0.969 194 Y CA -1.179 56.720 58.100 -0.336 0.000 1.270 194 Y CB 0.992 39.345 38.460 -0.178 0.000 1.103 194 Y HN 0.556 nan 8.280 nan 0.000 0.491 195 Q N 1.489 121.188 119.800 -0.168 0.000 2.289 195 Q HA 0.317 4.665 4.340 0.014 0.000 0.273 195 Q C -0.379 175.485 176.000 -0.227 0.000 1.029 195 Q CA 0.068 55.806 55.803 -0.109 0.000 0.896 195 Q CB 2.085 30.820 28.738 -0.004 0.000 1.182 195 Q HN 0.648 nan 8.270 nan 0.000 0.385 196 S N 1.817 117.326 115.700 -0.319 0.000 3.605 196 S HA 0.815 5.293 4.470 0.014 0.000 0.301 196 S C -1.577 172.561 174.600 -0.769 0.000 1.083 196 S CA -0.662 57.268 58.200 -0.450 0.000 1.109 196 S CB 0.895 64.018 63.200 -0.129 0.000 1.364 196 S HN 0.514 nan 8.310 nan 0.000 0.758 197 F N 1.191 121.170 119.950 0.048 0.000 2.574 197 F HA 0.523 5.058 4.527 0.013 0.000 0.313 197 F C -0.514 175.305 175.800 0.032 0.000 1.130 197 F CA -0.852 57.174 58.000 0.044 0.000 0.936 197 F CB 1.546 40.569 39.000 0.038 0.000 1.219 197 F HN 0.431 nan 8.300 nan 0.000 0.445 198 L N 4.607 125.964 121.223 0.222 0.000 2.559 198 L HA 0.033 4.381 4.340 0.014 0.000 0.282 198 L C 0.662 177.595 176.870 0.104 0.000 1.232 198 L CA -0.071 54.862 54.840 0.155 0.000 0.885 198 L CB 0.213 42.374 42.059 0.170 0.000 1.131 198 L HN 0.620 nan 8.230 nan 0.000 0.498 199 E N 5.026 125.212 120.200 -0.023 0.000 2.558 199 E HA -0.188 4.170 4.350 0.014 0.000 0.255 199 E C -0.588 175.882 176.600 -0.216 0.000 0.968 199 E CA -0.058 56.099 56.400 -0.404 0.000 0.939 199 E CB -0.339 28.878 29.700 -0.806 0.000 0.921 199 E HN 0.599 nan 8.360 nan 0.000 0.477 200 Y N 0.207 120.569 120.300 0.104 0.000 3.234 200 Y HA -0.284 4.274 4.550 0.014 0.000 0.207 200 Y C 0.192 176.198 175.900 0.176 0.000 1.316 200 Y CA 1.159 59.330 58.100 0.118 0.000 1.309 200 Y CB -2.377 36.144 38.460 0.101 0.000 1.408 200 Y HN 0.656 nan 8.280 nan 0.000 0.544 201 R N -1.157 119.464 120.500 0.201 0.000 2.741 201 R HA 0.418 4.767 4.340 0.014 0.000 0.276 201 R C -0.252 176.088 176.300 0.068 0.000 1.028 201 R CA -1.102 55.083 56.100 0.141 0.000 0.865 201 R CB 0.799 31.196 30.300 0.162 0.000 1.268 201 R HN -0.036 nan 8.270 nan 0.000 0.475 202 E N 0.733 120.952 120.200 0.031 0.000 2.411 202 E HA 0.212 4.570 4.350 0.014 0.000 0.204 202 E C -1.120 175.524 176.600 0.073 0.000 1.059 202 E CA -0.035 56.347 56.400 -0.031 0.000 1.112 202 E CB 0.481 30.145 29.700 -0.060 0.000 1.168 202 E HN 0.293 nan 8.360 nan 0.000 0.445 203 V N 0.579 120.587 119.914 0.157 0.000 2.532 203 V HA 0.289 4.417 4.120 0.014 0.000 0.295 203 V C 0.104 176.377 176.094 0.299 0.000 1.041 203 V CA -1.088 61.322 62.300 0.182 0.000 0.926 203 V CB 1.959 33.850 31.823 0.113 0.000 0.992 203 V HN -0.041 nan 8.190 nan 0.000 0.457 204 V N 4.073 124.126 119.914 0.232 0.000 2.415 204 V HA 0.219 4.348 4.120 0.014 0.000 0.267 204 V C 0.100 176.242 176.094 0.080 0.000 1.042 204 V CA 0.306 62.695 62.300 0.149 0.000 1.000 204 V CB 0.666 32.544 31.823 0.092 0.000 1.015 204 V HN 0.969 nan 8.190 nan 0.000 0.478 205 D N 2.932 123.361 120.400 0.049 0.000 2.666 205 D HA 0.868 5.517 4.640 0.014 0.000 0.252 205 D C 0.043 176.367 176.300 0.039 0.000 1.143 205 D CA 0.163 54.202 54.000 0.066 0.000 1.096 205 D CB 2.357 43.211 40.800 0.090 0.000 1.260 205 D HN 0.693 nan 8.370 nan 0.000 0.633 206 G N -0.592 108.257 108.800 0.082 0.000 2.489 206 G HA2 0.435 4.403 3.960 0.014 0.000 0.291 206 G HA3 0.435 4.403 3.960 0.014 0.000 0.291 206 G C -1.823 173.097 174.900 0.034 0.000 1.487 206 G CA -0.694 44.408 45.100 0.004 0.000 0.795 206 G HN 0.397 nan 8.290 nan 0.000 0.513 207 L N 0.647 121.835 121.223 -0.059 0.000 2.296 207 L HA 0.554 4.902 4.340 0.014 0.000 0.286 207 L C -0.194 176.746 176.870 0.117 0.000 1.023 207 L CA -0.823 54.062 54.840 0.074 0.000 0.812 207 L CB 1.865 43.953 42.059 0.049 0.000 1.223 207 L HN 0.613 nan 8.230 nan 0.000 0.421 208 E N 3.885 124.237 120.200 0.254 0.000 2.174 208 E HA 0.199 4.557 4.350 0.014 0.000 0.282 208 E C -0.809 175.973 176.600 0.303 0.000 0.992 208 E CA -0.437 56.155 56.400 0.320 0.000 0.803 208 E CB 1.156 31.061 29.700 0.342 0.000 1.090 208 E HN 0.284 nan 8.360 nan 0.000 0.396 209 K N 2.789 123.389 120.400 0.333 0.000 2.213 209 K HA 0.675 5.004 4.320 0.014 0.000 0.270 209 K C -1.513 175.229 176.600 0.237 0.000 1.002 209 K CA -0.689 55.765 56.287 0.277 0.000 0.868 209 K CB 1.079 33.779 32.500 0.332 0.000 1.093 209 K HN 0.491 nan 8.250 nan 0.000 0.454 210 A N 6.087 129.044 122.820 0.228 0.000 2.340 210 A HA 0.451 4.780 4.320 0.014 0.000 0.297 210 A C -0.799 176.982 177.584 0.328 0.000 1.195 210 A CA -0.785 51.408 52.037 0.259 0.000 0.769 210 A CB 0.326 19.443 19.000 0.195 0.000 1.163 210 A HN 0.784 nan 8.150 nan 0.000 0.472 211 I N 2.999 123.734 120.570 0.275 0.000 2.297 211 I HA 0.155 4.333 4.170 0.014 0.000 0.291 211 I C -0.130 176.107 176.117 0.200 0.000 1.033 211 I CA -0.512 60.911 61.300 0.205 0.000 1.253 211 I CB 0.749 38.810 38.000 0.101 0.000 1.396 211 I HN 0.753 nan 8.210 nan 0.000 0.476 212 Y N 7.486 127.816 120.300 0.050 0.000 2.597 212 Y HA -0.006 4.553 4.550 0.014 0.000 0.336 212 Y C 0.975 176.769 175.900 -0.176 0.000 1.216 212 Y CA 0.386 58.354 58.100 -0.220 0.000 1.463 212 Y CB 0.604 38.974 38.460 -0.150 0.000 1.303 212 Y HN 0.476 nan 8.280 nan 0.000 0.576 213 K N 3.857 123.733 120.400 -0.873 0.000 2.412 213 K HA 0.337 4.666 4.320 0.014 0.000 0.202 213 K C 0.429 176.616 176.600 -0.688 0.000 1.102 213 K CA 0.649 56.593 56.287 -0.571 0.000 1.027 213 K CB 0.658 32.935 32.500 -0.372 0.000 0.931 213 K HN 0.983 nan 8.250 nan 0.000 0.557 214 G N 0.000 107.979 108.800 -1.369 0.000 5.446 214 G HA2 0.000 3.968 3.960 0.014 0.000 0.244 214 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 214 G CA 0.000 44.646 45.100 -0.757 0.000 0.502 214 G HN 0.000 nan 8.290 nan 0.000 0.925