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 1jtu_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.651 176.600 0.085 0.000 0.988 2 K CA 0.000 56.342 56.287 0.092 0.000 0.838 2 K CB 0.000 32.536 32.500 0.060 0.000 1.064 3 Q N 0.189 120.039 119.800 0.084 0.000 2.096 3 Q HA -0.137 4.205 4.340 0.003 0.000 0.204 3 Q C 1.651 177.729 176.000 0.131 0.000 0.982 3 Q CA 2.204 58.031 55.803 0.040 0.000 0.850 3 Q CB -0.381 28.261 28.738 -0.161 0.000 0.901 3 Q HN 0.398 nan 8.270 nan 0.000 0.422 4 Y N 0.841 121.180 120.300 0.065 0.000 2.089 4 Y HA -0.192 4.359 4.550 0.003 0.000 0.282 4 Y C 1.708 177.597 175.900 -0.018 0.000 1.139 4 Y CA 1.459 59.569 58.100 0.016 0.000 1.123 4 Y CB -0.389 38.080 38.460 0.015 0.000 0.980 4 Y HN 0.031 nan 8.280 nan 0.000 0.493 5 L N -0.040 121.166 121.223 -0.028 0.000 2.042 5 L HA -0.249 4.092 4.340 0.003 0.000 0.210 5 L C 2.365 179.162 176.870 -0.122 0.000 1.076 5 L CA 1.918 56.679 54.840 -0.131 0.000 0.749 5 L CB -0.703 41.351 42.059 -0.008 0.000 0.893 5 L HN 0.293 nan 8.230 nan 0.000 0.432 6 E N 0.035 120.205 120.200 -0.050 0.000 2.160 6 E HA -0.238 4.114 4.350 0.003 0.000 0.195 6 E C 2.280 178.831 176.600 -0.082 0.000 0.991 6 E CA 0.899 57.276 56.400 -0.038 0.000 0.810 6 E CB -0.055 29.649 29.700 0.007 0.000 0.742 6 E HN 0.455 nan 8.360 nan 0.000 0.466 7 L N 0.435 121.579 121.223 -0.131 0.000 2.044 7 L HA -0.177 4.164 4.340 0.003 0.000 0.205 7 L C 2.339 179.051 176.870 -0.263 0.000 1.075 7 L CA 1.077 55.767 54.840 -0.250 0.000 0.747 7 L CB -0.148 41.760 42.059 -0.251 0.000 0.903 7 L HN 0.265 nan 8.230 nan 0.000 0.435 8 M N -0.607 118.807 119.600 -0.309 0.000 2.082 8 M HA -0.319 4.163 4.480 0.003 0.000 0.258 8 M C 2.238 178.434 176.300 -0.174 0.000 1.071 8 M CA 2.093 57.228 55.300 -0.274 0.000 1.103 8 M CB -0.693 31.704 32.600 -0.337 0.000 1.307 8 M HN 0.273 nan 8.290 nan 0.000 0.409 9 Q N 0.794 120.511 119.800 -0.139 0.000 2.234 9 Q HA -0.151 4.191 4.340 0.003 0.000 0.206 9 Q C 1.835 177.796 176.000 -0.065 0.000 0.980 9 Q CA 1.604 57.360 55.803 -0.078 0.000 0.869 9 Q CB -0.260 28.450 28.738 -0.048 0.000 0.912 9 Q HN 0.208 nan 8.270 nan 0.000 0.436 10 K N -0.653 119.692 120.400 -0.093 0.000 2.103 10 K HA -0.041 4.280 4.320 0.003 0.000 0.204 10 K C 1.778 178.335 176.600 -0.071 0.000 1.052 10 K CA 1.161 57.401 56.287 -0.079 0.000 0.945 10 K CB -0.058 32.365 32.500 -0.128 0.000 0.722 10 K HN 0.209 nan 8.250 nan 0.000 0.443 11 V N 1.872 121.730 119.914 -0.093 0.000 2.307 11 V HA -0.232 3.889 4.120 0.003 0.000 0.245 11 V C 2.458 178.534 176.094 -0.031 0.000 1.045 11 V CA 1.382 63.647 62.300 -0.058 0.000 1.024 11 V CB -0.415 31.368 31.823 -0.067 0.000 0.651 11 V HN 0.218 nan 8.190 nan 0.000 0.449 12 L N -0.147 121.053 121.223 -0.039 0.000 2.131 12 L HA -0.163 4.179 4.340 0.003 0.000 0.210 12 L C 2.209 179.086 176.870 0.011 0.000 1.092 12 L CA 1.430 56.266 54.840 -0.008 0.000 0.759 12 L CB -0.628 41.427 42.059 -0.008 0.000 0.903 12 L HN 0.353 nan 8.230 nan 0.000 0.435 13 D N -0.412 119.989 120.400 0.002 0.000 2.240 13 D HA -0.078 4.564 4.640 0.003 0.000 0.206 13 D C 1.628 177.934 176.300 0.010 0.000 0.963 13 D CA 0.984 54.989 54.000 0.009 0.000 0.863 13 D CB 0.298 41.102 40.800 0.006 0.000 0.973 13 D HN 0.444 nan 8.370 nan 0.000 0.501 14 E N 0.075 120.279 120.200 0.007 0.000 2.572 14 E HA 0.203 4.554 4.350 0.003 0.000 0.220 14 E C 0.961 177.572 176.600 0.019 0.000 0.945 14 E CA -0.277 56.132 56.400 0.015 0.000 1.070 14 E CB 1.285 30.997 29.700 0.019 0.000 1.090 14 E HN -0.016 nan 8.360 nan 0.000 0.506 15 G N 1.265 110.074 108.800 0.014 0.000 2.484 15 G HA2 0.123 4.084 3.960 0.003 0.000 0.235 15 G HA3 0.123 4.084 3.960 0.003 0.000 0.235 15 G C -0.181 174.730 174.900 0.019 0.000 1.282 15 G CA 0.207 45.319 45.100 0.019 0.000 0.857 15 G HN -0.023 nan 8.290 nan 0.000 0.571 16 T N 0.282 114.848 114.554 0.020 0.000 2.932 16 T HA 0.423 4.775 4.350 0.003 0.000 0.289 16 T C -0.086 174.616 174.700 0.004 0.000 1.039 16 T CA -0.590 61.517 62.100 0.012 0.000 1.024 16 T CB 1.207 70.082 68.868 0.011 0.000 1.090 16 T HN 0.501 nan 8.240 nan 0.000 0.496 17 Q N 2.535 122.335 119.800 -0.000 0.000 2.286 17 Q HA 0.402 4.743 4.340 0.003 0.000 0.257 17 Q C -0.616 175.375 176.000 -0.016 0.000 0.941 17 Q CA 0.000 55.800 55.803 -0.006 0.000 0.912 17 Q CB 1.010 29.747 28.738 -0.001 0.000 1.192 17 Q HN 0.435 nan 8.270 nan 0.000 0.410 18 K N 2.192 122.575 120.400 -0.028 0.000 2.464 18 K HA 0.389 4.710 4.320 0.003 0.000 0.253 18 K C -0.887 175.691 176.600 -0.038 0.000 0.933 18 K CA -0.878 55.385 56.287 -0.040 0.000 0.801 18 K CB 1.694 34.157 32.500 -0.063 0.000 1.271 18 K HN 0.515 nan 8.250 nan 0.000 0.430 19 N N 2.039 120.724 118.700 -0.025 0.000 2.463 19 N HA 0.237 4.978 4.740 0.003 0.000 0.270 19 N C -0.937 174.564 175.510 -0.015 0.000 1.205 19 N CA 0.015 53.060 53.050 -0.008 0.000 0.974 19 N CB 0.909 39.396 38.487 0.001 0.000 1.197 19 N HN 0.671 nan 8.380 nan 0.000 0.504 20 D N -1.909 118.500 120.400 0.015 0.000 2.626 20 D HA 0.129 4.770 4.640 0.003 0.000 0.278 20 D C 0.592 176.929 176.300 0.060 0.000 1.211 20 D CA -0.611 53.403 54.000 0.024 0.000 0.903 20 D CB 1.571 42.383 40.800 0.021 0.000 1.408 20 D HN 0.400 nan 8.370 nan 0.000 0.454 21 R N -0.344 120.200 120.500 0.074 0.000 2.140 21 R HA -0.210 4.132 4.340 0.003 0.000 0.250 21 R C 1.670 178.026 176.300 0.095 0.000 1.150 21 R CA 2.817 58.971 56.100 0.089 0.000 0.966 21 R CB -0.733 29.636 30.300 0.114 0.000 0.869 21 R HN 0.653 nan 8.270 nan 0.000 0.445 22 T N -3.156 111.468 114.554 0.117 0.000 3.148 22 T HA 0.168 4.519 4.350 0.003 0.000 0.253 22 T C 1.207 175.942 174.700 0.058 0.000 1.134 22 T CA 0.479 62.632 62.100 0.088 0.000 1.051 22 T CB 0.216 69.129 68.868 0.075 0.000 0.959 22 T HN 0.507 nan 8.240 nan 0.000 0.525 23 G N 0.832 109.670 108.800 0.063 0.000 2.233 23 G HA2 -0.311 3.650 3.960 0.003 0.000 0.270 23 G HA3 -0.311 3.650 3.960 0.003 0.000 0.270 23 G C 0.716 175.642 174.900 0.043 0.000 1.011 23 G CA 0.751 45.877 45.100 0.044 0.000 0.762 23 G HN 0.576 nan 8.290 nan 0.000 0.511 24 T N -0.269 114.330 114.554 0.075 0.000 3.044 24 T HA 0.445 4.797 4.350 0.003 0.000 0.255 24 T C 1.558 176.325 174.700 0.113 0.000 1.073 24 T CA 1.341 63.489 62.100 0.079 0.000 1.125 24 T CB 0.148 69.056 68.868 0.068 0.000 0.908 24 T HN 2.126 nan 8.240 nan 0.000 0.480 25 G N 1.984 110.852 108.800 0.112 0.000 2.862 25 G HA2 0.052 4.014 3.960 0.003 0.000 0.686 25 G HA3 0.052 4.014 3.960 0.003 0.000 0.686 25 G C -0.153 174.779 174.900 0.053 0.000 1.134 25 G CA -0.418 44.718 45.100 0.061 0.000 0.791 25 G HN 0.776 nan 8.290 nan 0.000 0.592 26 T N -0.725 113.809 114.554 -0.034 0.000 2.812 26 T HA 0.789 5.141 4.350 0.003 0.000 0.294 26 T C -0.466 174.204 174.700 -0.050 0.000 1.159 26 T CA -0.955 61.085 62.100 -0.100 0.000 1.008 26 T CB 2.281 70.978 68.868 -0.285 0.000 1.289 26 T HN 1.322 nan 8.240 nan 0.000 0.514 27 L N 1.865 123.071 121.223 -0.029 0.000 2.319 27 L HA 0.677 5.018 4.340 0.003 0.000 0.281 27 L C -0.534 176.350 176.870 0.024 0.000 1.005 27 L CA -0.522 54.318 54.840 0.000 0.000 0.828 27 L CB 1.535 43.598 42.059 0.007 0.000 1.227 27 L HN 0.948 nan 8.230 nan 0.000 0.415 28 S N 5.602 121.318 115.700 0.027 0.000 2.526 28 S HA 0.740 5.211 4.470 0.003 0.000 0.293 28 S C -0.667 173.980 174.600 0.079 0.000 1.092 28 S CA -0.689 57.552 58.200 0.067 0.000 0.980 28 S CB 1.433 64.657 63.200 0.039 0.000 1.048 28 S HN 0.529 nan 8.310 nan 0.000 0.483 29 I N 0.984 121.621 120.570 0.112 0.000 2.740 29 I HA 0.754 4.925 4.170 0.003 0.000 0.303 29 I C -1.523 174.728 176.117 0.223 0.000 1.044 29 I CA -1.064 60.310 61.300 0.125 0.000 1.064 29 I CB 1.844 39.882 38.000 0.063 0.000 1.249 29 I HN 0.583 nan 8.210 nan 0.000 0.433 30 F N 3.796 123.771 119.950 0.043 0.000 2.460 30 F HA 0.765 5.293 4.527 0.003 0.000 0.341 30 F C 0.310 176.139 175.800 0.048 0.000 1.130 30 F CA -0.310 57.715 58.000 0.043 0.000 0.962 30 F CB 1.199 40.217 39.000 0.029 0.000 1.171 30 F HN 0.961 nan 8.300 nan 0.000 0.436 31 G N 5.417 113.907 108.800 -0.517 0.000 3.439 31 G HA2 0.050 4.011 3.960 0.003 0.000 0.684 31 G HA3 0.050 4.011 3.960 0.003 0.000 0.684 31 G C -1.522 173.321 174.900 -0.094 0.000 1.005 31 G CA -0.242 44.580 45.100 -0.463 0.000 0.837 31 G HN 1.235 nan 8.290 nan 0.000 0.470 32 H N 1.499 120.445 119.070 -0.206 0.000 3.037 32 H HA 0.693 5.251 4.556 0.003 0.000 0.336 32 H C -1.297 173.977 175.328 -0.090 0.000 1.323 32 H CA -0.459 55.547 56.048 -0.070 0.000 1.159 32 H CB 2.372 32.180 29.762 0.076 0.000 1.882 32 H HN 0.762 nan 8.280 nan 0.000 0.535 33 Q N 3.591 123.016 119.800 -0.625 0.000 2.309 33 Q HA 0.492 4.834 4.340 0.003 0.000 0.273 33 Q C -1.520 174.244 176.000 -0.393 0.000 1.040 33 Q CA -0.809 54.777 55.803 -0.362 0.000 0.834 33 Q CB 2.558 31.123 28.738 -0.289 0.000 1.345 33 Q HN 0.663 nan 8.270 nan 0.000 0.414 34 M N 1.109 120.630 119.600 -0.131 0.000 2.484 34 M HA 0.649 5.130 4.480 0.003 0.000 0.289 34 M C -1.640 174.485 176.300 -0.291 0.000 1.206 34 M CA -0.986 54.191 55.300 -0.206 0.000 0.892 34 M CB 2.763 35.288 32.600 -0.125 0.000 1.712 34 M HN 0.523 nan 8.290 nan 0.000 0.462 35 R N 1.460 121.706 120.500 -0.423 0.000 2.711 35 R HA 0.799 5.141 4.340 0.003 0.000 0.284 35 R C -2.138 173.839 176.300 -0.538 0.000 0.968 35 R CA -0.458 55.433 56.100 -0.348 0.000 0.924 35 R CB 1.718 31.904 30.300 -0.190 0.000 1.162 35 R HN 0.786 nan 8.270 nan 0.000 0.465 36 F N 2.098 122.068 119.950 0.032 0.000 2.577 36 F HA 0.273 4.802 4.527 0.003 0.000 0.344 36 F C 0.071 175.921 175.800 0.083 0.000 1.145 36 F CA -0.668 57.378 58.000 0.076 0.000 0.996 36 F CB 1.595 40.678 39.000 0.138 0.000 1.248 36 F HN 0.486 nan 8.300 nan 0.000 0.447 37 N N 4.325 123.139 118.700 0.190 0.000 2.402 37 N HA 0.148 4.889 4.740 0.003 0.000 0.259 37 N C 1.055 176.668 175.510 0.171 0.000 1.167 37 N CA -0.197 52.941 53.050 0.146 0.000 0.949 37 N CB 0.653 39.195 38.487 0.092 0.000 1.212 37 N HN 0.756 nan 8.380 nan 0.000 0.493 38 L N 2.521 123.848 121.223 0.173 0.000 2.349 38 L HA -0.210 4.131 4.340 0.003 0.000 0.220 38 L C 2.245 179.215 176.870 0.167 0.000 1.130 38 L CA 1.127 56.069 54.840 0.170 0.000 0.791 38 L CB -0.274 41.852 42.059 0.113 0.000 0.918 38 L HN 0.728 nan 8.230 nan 0.000 0.444 39 Q N -0.594 119.282 119.800 0.125 0.000 2.389 39 Q HA -0.131 4.211 4.340 0.003 0.000 0.204 39 Q C 1.331 177.399 176.000 0.113 0.000 0.944 39 Q CA 0.582 56.454 55.803 0.115 0.000 0.908 39 Q CB 0.275 29.063 28.738 0.083 0.000 1.002 39 Q HN 0.430 nan 8.270 nan 0.000 0.493 40 D N -0.327 120.142 120.400 0.115 0.000 2.312 40 D HA 0.050 4.692 4.640 0.003 0.000 0.211 40 D C 0.630 176.999 176.300 0.114 0.000 0.964 40 D CA 1.093 55.155 54.000 0.104 0.000 0.877 40 D CB 0.535 41.397 40.800 0.103 0.000 0.924 40 D HN 0.324 nan 8.370 nan 0.000 0.515 41 G N -0.181 108.704 108.800 0.142 0.000 2.347 41 G HA2 0.005 3.967 3.960 0.003 0.000 0.321 41 G HA3 0.005 3.967 3.960 0.003 0.000 0.321 41 G C -1.492 173.517 174.900 0.181 0.000 1.412 41 G CA -1.121 44.071 45.100 0.153 0.000 0.990 41 G HN -0.002 nan 8.290 nan 0.000 0.637 42 F N 3.138 123.084 119.950 -0.006 0.000 2.506 42 F HA 0.497 5.025 4.527 0.002 0.000 0.371 42 F C -1.152 174.586 175.800 -0.103 0.000 1.078 42 F CA -1.912 56.041 58.000 -0.078 0.000 1.195 42 F CB 1.226 40.114 39.000 -0.188 0.000 1.099 42 F HN 0.179 nan 8.300 nan 0.000 0.548 43 P HA 0.064 nan 4.420 nan 0.000 0.237 43 P C -0.909 176.027 177.300 -0.606 0.000 1.788 43 P CA 0.022 62.799 63.100 -0.537 0.000 1.061 43 P CB 0.226 31.500 31.700 -0.710 0.000 1.967 44 L N 4.770 125.777 121.223 -0.360 0.000 2.294 44 L HA 0.226 4.567 4.340 0.003 0.000 0.283 44 L C 0.286 177.079 176.870 -0.128 0.000 1.015 44 L CA -1.046 53.612 54.840 -0.303 0.000 0.831 44 L CB 1.471 43.338 42.059 -0.319 0.000 1.217 44 L HN 0.059 nan 8.230 nan 0.000 0.420 45 V N 2.564 122.373 119.914 -0.174 0.000 2.790 45 V HA 0.110 4.232 4.120 0.003 0.000 0.304 45 V C 1.016 177.190 176.094 0.134 0.000 1.142 45 V CA 1.059 63.306 62.300 -0.089 0.000 1.282 45 V CB 0.267 31.918 31.823 -0.287 0.000 0.877 45 V HN 1.011 nan 8.190 nan 0.000 0.504 46 T N -0.424 114.221 114.554 0.151 0.000 2.971 46 T HA 0.025 4.377 4.350 0.003 0.000 0.252 46 T C 1.345 176.154 174.700 0.182 0.000 1.022 46 T CA 0.585 62.786 62.100 0.168 0.000 0.980 46 T CB -0.418 68.537 68.868 0.145 0.000 1.044 46 T HN 1.110 nan 8.240 nan 0.000 0.501 47 T N 0.790 115.457 114.554 0.188 0.000 3.155 47 T HA 0.132 4.484 4.350 0.003 0.000 0.264 47 T C 0.368 175.142 174.700 0.123 0.000 1.160 47 T CA 0.105 62.311 62.100 0.178 0.000 1.075 47 T CB -0.761 68.164 68.868 0.096 0.000 0.921 47 T HN 0.842 nan 8.240 nan 0.000 0.533 48 K N -0.358 120.111 120.400 0.116 0.000 2.610 48 K HA 0.318 4.640 4.320 0.003 0.000 0.267 48 K C -1.138 175.510 176.600 0.079 0.000 0.943 48 K CA -1.056 55.283 56.287 0.086 0.000 0.862 48 K CB 1.302 33.829 32.500 0.044 0.000 1.376 48 K HN 0.026 nan 8.250 nan 0.000 0.412 49 R N 2.256 122.799 120.500 0.071 0.000 2.537 49 R HA 0.226 4.567 4.340 0.003 0.000 0.280 49 R C -1.064 175.338 176.300 0.170 0.000 1.058 49 R CA -0.026 56.132 56.100 0.097 0.000 1.057 49 R CB 0.406 30.745 30.300 0.065 0.000 0.973 49 R HN 0.697 nan 8.270 nan 0.000 0.438 50 C N 3.095 122.550 119.300 0.258 0.000 2.493 50 C HA 0.302 4.764 4.460 0.003 0.000 0.326 50 C C -0.091 175.008 174.990 0.182 0.000 1.200 50 C CA -0.675 58.458 59.018 0.193 0.000 1.739 50 C CB 1.291 29.061 27.740 0.051 0.000 2.300 50 C HN 0.792 nan 8.230 nan 0.000 0.500 51 H N 3.524 122.622 119.070 0.047 0.000 2.872 51 H HA 0.127 4.684 4.556 0.003 0.000 0.273 51 H C 0.671 175.909 175.328 -0.151 0.000 1.205 51 H CA -0.373 55.686 56.048 0.018 0.000 1.342 51 H CB 0.547 30.389 29.762 0.134 0.000 1.469 51 H HN 0.567 nan 8.280 nan 0.000 0.487 52 L N 4.154 125.189 121.223 -0.313 0.000 1.990 52 L HA -0.248 4.094 4.340 0.003 0.000 0.213 52 L C 2.654 179.353 176.870 -0.284 0.000 1.072 52 L CA 1.544 56.197 54.840 -0.311 0.000 0.755 52 L CB -0.951 40.984 42.059 -0.208 0.000 0.889 52 L HN 0.657 nan 8.230 nan 0.000 0.432 53 R N -0.443 119.822 120.500 -0.392 0.000 2.134 53 R HA -0.225 4.117 4.340 0.003 0.000 0.248 53 R C 2.413 178.646 176.300 -0.111 0.000 1.143 53 R CA 2.273 58.201 56.100 -0.287 0.000 0.957 53 R CB -0.011 30.005 30.300 -0.473 0.000 0.867 53 R HN 0.307 nan 8.270 nan 0.000 0.441 54 S N 0.329 115.988 115.700 -0.069 0.000 2.345 54 S HA -0.098 4.374 4.470 0.003 0.000 0.220 54 S C 1.933 176.550 174.600 0.029 0.000 1.031 54 S CA 1.398 59.696 58.200 0.163 0.000 0.996 54 S CB -0.206 63.281 63.200 0.478 0.000 0.882 54 S HN 0.296 nan 8.310 nan 0.000 0.445 55 I N 1.416 121.844 120.570 -0.236 0.000 2.151 55 I HA -0.234 3.938 4.170 0.003 0.000 0.243 55 I C 2.095 178.110 176.117 -0.170 0.000 1.080 55 I CA 1.415 62.537 61.300 -0.296 0.000 1.339 55 I CB -0.459 37.228 38.000 -0.521 0.000 1.039 55 I HN 0.262 nan 8.210 nan 0.000 0.409 56 I N -0.387 120.087 120.570 -0.159 0.000 2.202 56 I HA -0.283 3.889 4.170 0.003 0.000 0.242 56 I C 2.611 178.693 176.117 -0.059 0.000 1.091 56 I CA 1.194 62.396 61.300 -0.162 0.000 1.368 56 I CB -0.662 37.272 38.000 -0.110 0.000 1.058 56 I HN 0.295 nan 8.210 nan 0.000 0.410 57 H N 0.444 119.555 119.070 0.069 0.000 2.421 57 H HA -0.176 4.382 4.556 0.003 0.000 0.298 57 H C 2.067 177.478 175.328 0.137 0.000 1.087 57 H CA 1.445 57.579 56.048 0.143 0.000 1.330 57 H CB -0.073 29.697 29.762 0.014 0.000 1.388 57 H HN 0.461 nan 8.280 nan 0.000 0.526 58 E N 0.454 120.712 120.200 0.097 0.000 2.072 58 E HA -0.143 4.209 4.350 0.003 0.000 0.191 58 E C 2.236 178.618 176.600 -0.364 0.000 0.985 58 E CA 0.603 56.949 56.400 -0.091 0.000 0.801 58 E CB 0.002 29.654 29.700 -0.081 0.000 0.750 58 E HN 0.186 nan 8.360 nan 0.000 0.452 59 L N 0.710 121.804 121.223 -0.215 0.000 1.994 59 L HA -0.177 4.164 4.340 0.003 0.000 0.208 59 L C 2.189 179.101 176.870 0.070 0.000 1.071 59 L CA 1.398 56.187 54.840 -0.086 0.000 0.745 59 L CB -0.573 41.460 42.059 -0.043 0.000 0.892 59 L HN 0.207 nan 8.230 nan 0.000 0.431 60 L N -1.286 120.005 121.223 0.113 0.000 2.079 60 L HA -0.232 4.109 4.340 0.003 0.000 0.210 60 L C 2.215 179.140 176.870 0.092 0.000 1.081 60 L CA 1.725 56.668 54.840 0.172 0.000 0.752 60 L CB -1.696 40.510 42.059 0.244 0.000 0.896 60 L HN 0.608 nan 8.230 nan 0.000 0.433 61 W N -0.063 121.119 121.300 -0.196 0.000 2.354 61 W HA -0.256 4.405 4.660 0.001 0.000 0.315 61 W C 2.415 178.861 176.519 -0.123 0.000 1.206 61 W CA 1.337 58.493 57.345 -0.315 0.000 1.290 61 W CB -0.580 28.739 29.460 -0.235 0.000 1.152 61 W HN 0.081 nan 8.180 nan 0.000 0.489 62 F N 0.600 120.451 119.950 -0.165 0.000 2.069 62 F HA -0.224 4.304 4.527 0.002 0.000 0.298 62 F C 2.413 178.117 175.800 -0.161 0.000 1.113 62 F CA 1.616 59.331 58.000 -0.474 0.000 1.214 62 F CB -1.659 36.920 39.000 -0.703 0.000 0.978 62 F HN -0.150 nan 8.300 nan 0.000 0.474 63 L N -0.539 120.884 121.223 0.333 0.000 2.187 63 L HA -0.229 4.112 4.340 0.003 0.000 0.213 63 L C 2.320 179.371 176.870 0.302 0.000 1.100 63 L CA 1.020 56.139 54.840 0.464 0.000 0.765 63 L CB -0.627 41.722 42.059 0.484 0.000 0.904 63 L HN 0.187 nan 8.230 nan 0.000 0.437 64 Q N -0.159 119.699 119.800 0.096 0.000 2.432 64 Q HA 0.041 4.383 4.340 0.003 0.000 0.205 64 Q C 1.566 177.505 176.000 -0.102 0.000 0.945 64 Q CA 0.903 56.686 55.803 -0.033 0.000 0.924 64 Q CB 0.263 28.947 28.738 -0.090 0.000 1.016 64 Q HN 0.580 nan 8.270 nan 0.000 0.503 65 G N 1.860 110.599 108.800 -0.103 0.000 2.137 65 G HA2 -0.220 3.742 3.960 0.003 0.000 0.237 65 G HA3 -0.220 3.742 3.960 0.003 0.000 0.237 65 G C -0.316 174.445 174.900 -0.232 0.000 1.002 65 G CA 0.319 45.337 45.100 -0.136 0.000 0.702 65 G HN 0.319 nan 8.290 nan 0.000 0.515 66 D N 0.130 120.312 120.400 -0.363 0.000 2.255 66 D HA 0.606 5.247 4.640 0.003 0.000 0.249 66 D C 1.511 177.441 176.300 -0.616 0.000 1.078 66 D CA 0.587 54.370 54.000 -0.362 0.000 0.896 66 D CB 1.092 41.763 40.800 -0.215 0.000 1.194 66 D HN 0.338 nan 8.370 nan 0.000 0.429 67 T N -0.186 114.208 114.554 -0.267 0.000 3.275 67 T HA 0.195 4.546 4.350 0.003 0.000 0.298 67 T C 0.269 175.045 174.700 0.126 0.000 0.988 67 T CA -0.725 61.247 62.100 -0.213 0.000 0.936 67 T CB -0.136 68.615 68.868 -0.195 0.000 1.159 67 T HN 0.254 nan 8.240 nan 0.000 0.519 68 N N 1.760 120.625 118.700 0.275 0.000 2.321 68 N HA 0.341 5.083 4.740 0.003 0.000 0.299 68 N C 0.951 176.665 175.510 0.341 0.000 1.048 68 N CA -0.655 52.548 53.050 0.256 0.000 0.836 68 N CB 2.030 40.606 38.487 0.149 0.000 1.269 68 N HN 0.410 nan 8.380 nan 0.000 0.486 69 I N 0.760 121.391 120.570 0.102 0.000 3.444 69 I HA 0.112 4.284 4.170 0.003 0.000 0.287 69 I C 1.602 177.533 176.117 -0.309 0.000 1.302 69 I CA 0.148 61.330 61.300 -0.197 0.000 1.368 69 I CB -0.139 37.660 38.000 -0.335 0.000 1.048 69 I HN 0.363 nan 8.210 nan 0.000 0.487 70 A N 2.231 125.004 122.820 -0.079 0.000 1.849 70 A HA -0.317 4.005 4.320 0.003 0.000 0.217 70 A C 2.302 179.888 177.584 0.002 0.000 1.202 70 A CA 2.239 54.268 52.037 -0.013 0.000 0.629 70 A CB -1.423 17.622 19.000 0.075 0.000 0.834 70 A HN 0.672 nan 8.150 nan 0.000 0.447 71 Y N 0.625 120.909 120.300 -0.026 0.000 2.096 71 Y HA -0.280 4.271 4.550 0.002 0.000 0.278 71 Y C 2.012 177.815 175.900 -0.162 0.000 1.192 71 Y CA 2.202 60.283 58.100 -0.032 0.000 1.143 71 Y CB -0.372 38.146 38.460 0.096 0.000 0.963 71 Y HN 0.246 nan 8.280 nan 0.000 0.505 72 L N -1.082 119.973 121.223 -0.280 0.000 2.083 72 L HA -0.269 4.073 4.340 0.003 0.000 0.209 72 L C 2.467 179.184 176.870 -0.254 0.000 1.083 72 L CA 1.426 56.026 54.840 -0.401 0.000 0.752 72 L CB -0.795 40.979 42.059 -0.476 0.000 0.899 72 L HN 0.323 nan 8.230 nan 0.000 0.433 73 H N 0.288 119.218 119.070 -0.233 0.000 2.321 73 H HA -0.141 4.416 4.556 0.002 0.000 0.300 73 H C 2.150 177.343 175.328 -0.224 0.000 1.087 73 H CA 1.169 57.111 56.048 -0.177 0.000 1.319 73 H CB -0.188 29.515 29.762 -0.098 0.000 1.379 73 H HN 0.359 nan 8.280 nan 0.000 0.501 74 E N 0.132 120.257 120.200 -0.124 0.000 2.273 74 E HA -0.159 4.192 4.350 0.003 0.000 0.198 74 E C 0.480 176.892 176.600 -0.314 0.000 1.002 74 E CA 1.105 57.387 56.400 -0.197 0.000 0.828 74 E CB -0.114 29.463 29.700 -0.205 0.000 0.747 74 E HN 0.497 nan 8.360 nan 0.000 0.491 75 N N 0.587 118.998 118.700 -0.482 0.000 2.328 75 N HA 0.082 4.824 4.740 0.003 0.000 0.247 75 N C -0.949 174.314 175.510 -0.412 0.000 1.165 75 N CA -0.141 52.542 53.050 -0.612 0.000 0.873 75 N CB 0.620 38.320 38.487 -1.312 0.000 1.125 75 N HN -0.003 nan 8.380 nan 0.000 0.513 76 N N -0.170 118.390 118.700 -0.234 0.000 2.721 76 N HA -0.154 4.588 4.740 0.003 0.000 0.249 76 N C -1.183 174.289 175.510 -0.064 0.000 1.072 76 N CA 0.572 53.547 53.050 -0.126 0.000 0.710 76 N CB -1.146 37.284 38.487 -0.096 0.000 0.993 76 N HN 0.056 nan 8.380 nan 0.000 0.547 77 V N 0.807 120.681 119.914 -0.066 0.000 2.384 77 V HA 0.391 4.513 4.120 0.003 0.000 0.287 77 V C 1.276 177.409 176.094 0.066 0.000 1.020 77 V CA 0.024 62.332 62.300 0.013 0.000 0.850 77 V CB 1.824 33.635 31.823 -0.021 0.000 0.987 77 V HN 0.414 nan 8.190 nan 0.000 0.436 78 T N 0.571 115.173 114.554 0.079 0.000 3.132 78 T HA 0.152 4.503 4.350 0.003 0.000 0.274 78 T C 1.427 176.188 174.700 0.102 0.000 1.011 78 T CA 0.296 62.463 62.100 0.111 0.000 0.899 78 T CB -0.274 68.624 68.868 0.050 0.000 1.089 78 T HN 0.591 nan 8.240 nan 0.000 0.543 79 I N -2.983 117.641 120.570 0.089 0.000 2.530 79 I HA 0.084 4.255 4.170 0.003 0.000 0.257 79 I C 1.231 177.348 176.117 -0.001 0.000 1.179 79 I CA 0.988 62.292 61.300 0.006 0.000 1.440 79 I CB -0.494 37.484 38.000 -0.038 0.000 1.087 79 I HN 0.213 nan 8.210 nan 0.000 0.440 80 W N 1.329 122.745 121.300 0.194 0.000 2.966 80 W HA 0.236 4.897 4.660 0.002 0.000 0.406 80 W C 1.311 178.015 176.519 0.307 0.000 1.027 80 W CA -0.528 57.023 57.345 0.344 0.000 1.930 80 W CB 0.109 29.665 29.460 0.161 0.000 1.144 80 W HN 0.028 nan 8.180 nan 0.000 0.626 81 D N 0.685 121.275 120.400 0.316 0.000 2.097 81 D HA -0.186 4.456 4.640 0.003 0.000 0.195 81 D C 1.679 178.015 176.300 0.061 0.000 0.989 81 D CA 1.483 55.597 54.000 0.189 0.000 0.827 81 D CB -0.058 40.820 40.800 0.130 0.000 0.966 81 D HN 0.044 nan 8.370 nan 0.000 0.456 82 E N -0.586 119.489 120.200 -0.209 0.000 2.219 82 E HA -0.160 4.191 4.350 0.003 0.000 0.198 82 E C 1.309 177.560 176.600 -0.581 0.000 0.998 82 E CA 0.821 56.841 56.400 -0.634 0.000 0.818 82 E CB -0.143 28.720 29.700 -1.394 0.000 0.741 82 E HN 0.550 nan 8.360 nan 0.000 0.477 83 W N -0.505 120.901 121.300 0.178 0.000 2.998 83 W HA 0.504 5.165 4.660 0.002 0.000 0.336 83 W C 0.478 177.112 176.519 0.191 0.000 1.112 83 W CA -0.266 57.202 57.345 0.205 0.000 1.682 83 W CB -0.043 29.605 29.460 0.314 0.000 1.065 83 W HN -0.085 nan 8.180 nan 0.000 0.570 84 A N 2.315 125.350 122.820 0.360 0.000 2.386 84 A HA 0.232 4.554 4.320 0.003 0.000 0.248 84 A C 0.324 178.002 177.584 0.157 0.000 1.082 84 A CA 0.116 52.301 52.037 0.247 0.000 0.789 84 A CB 0.204 19.324 19.000 0.200 0.000 1.025 84 A HN 0.173 nan 8.150 nan 0.000 0.490 85 D N 0.452 120.926 120.400 0.125 0.000 2.511 85 D HA 0.243 4.885 4.640 0.003 0.000 0.276 85 D C 0.588 176.931 176.300 0.072 0.000 1.220 85 D CA -0.238 53.814 54.000 0.087 0.000 1.077 85 D CB -0.066 40.778 40.800 0.073 0.000 1.126 85 D HN 0.458 nan 8.370 nan 0.000 0.583 86 E N -0.583 119.650 120.200 0.055 0.000 2.130 86 E HA -0.199 4.153 4.350 0.003 0.000 0.196 86 E C 1.016 177.647 176.600 0.052 0.000 0.998 86 E CA 1.640 58.068 56.400 0.047 0.000 0.806 86 E CB -0.547 29.174 29.700 0.035 0.000 0.738 86 E HN 0.522 nan 8.360 nan 0.000 0.459 87 N N -0.842 117.888 118.700 0.051 0.000 2.322 87 N HA 0.147 4.889 4.740 0.003 0.000 0.194 87 N C 0.639 176.184 175.510 0.058 0.000 1.126 87 N CA 0.227 53.307 53.050 0.050 0.000 0.845 87 N CB 0.843 39.355 38.487 0.041 0.000 0.976 87 N HN 0.279 nan 8.380 nan 0.000 0.475 88 G N 0.814 109.655 108.800 0.068 0.000 2.179 88 G HA2 -0.241 3.720 3.960 0.003 0.000 0.260 88 G HA3 -0.241 3.720 3.960 0.003 0.000 0.260 88 G C -0.340 174.614 174.900 0.089 0.000 0.977 88 G CA -0.120 45.019 45.100 0.065 0.000 0.641 88 G HN 0.298 nan 8.290 nan 0.000 0.533 89 D N -0.238 120.213 120.400 0.085 0.000 2.341 89 D HA 0.485 5.127 4.640 0.003 0.000 0.245 89 D C 1.446 177.810 176.300 0.107 0.000 1.106 89 D CA -0.007 54.043 54.000 0.084 0.000 0.905 89 D CB 1.284 42.115 40.800 0.050 0.000 1.202 89 D HN 0.181 nan 8.370 nan 0.000 0.426 90 L N 0.582 121.860 121.223 0.091 0.000 2.817 90 L HA 0.263 4.604 4.340 0.003 0.000 0.248 90 L C 1.135 178.013 176.870 0.013 0.000 1.133 90 L CA 0.062 54.960 54.840 0.096 0.000 0.935 90 L CB 0.308 42.420 42.059 0.088 0.000 1.266 90 L HN 0.664 nan 8.230 nan 0.000 0.535 91 G N 0.856 109.644 108.800 -0.020 0.000 2.685 91 G HA2 -0.167 3.795 3.960 0.003 0.000 0.387 91 G HA3 -0.167 3.795 3.960 0.003 0.000 0.387 91 G C -2.679 172.146 174.900 -0.126 0.000 1.324 91 G CA -0.969 44.092 45.100 -0.065 0.000 0.878 91 G HN -0.076 nan 8.290 nan 0.000 0.527 92 P HA 0.295 nan 4.420 nan 0.000 0.237 92 P C 0.961 178.099 177.300 -0.271 0.000 1.701 92 P CA 0.398 63.381 63.100 -0.196 0.000 0.955 92 P CB -0.377 31.205 31.700 -0.196 0.000 1.937 93 V N -2.700 117.027 119.914 -0.310 0.000 3.709 93 V HA 0.092 4.213 4.120 0.003 0.000 0.276 93 V C 1.376 177.175 176.094 -0.491 0.000 0.967 93 V CA -0.264 61.758 62.300 -0.463 0.000 0.944 93 V CB -0.728 30.809 31.823 -0.477 0.000 1.243 93 V HN 0.105 nan 8.190 nan 0.000 0.413 94 Y N 1.405 121.411 120.300 -0.490 0.000 2.066 94 Y HA -0.325 4.227 4.550 0.003 0.000 0.235 94 Y C 2.759 178.136 175.900 -0.872 0.000 1.262 94 Y CA 2.956 60.573 58.100 -0.805 0.000 1.032 94 Y CB -1.854 35.755 38.460 -1.418 0.000 0.832 94 Y HN 0.773 nan 8.280 nan 0.000 0.520 95 G N -0.878 107.547 108.800 -0.624 0.000 2.469 95 G HA2 -0.382 3.579 3.960 0.003 0.000 0.219 95 G HA3 -0.382 3.579 3.960 0.003 0.000 0.219 95 G C 1.618 176.406 174.900 -0.187 0.000 1.150 95 G CA 1.597 46.433 45.100 -0.440 0.000 0.763 95 G HN 0.385 nan 8.290 nan 0.000 0.561 96 K N 0.220 120.502 120.400 -0.197 0.000 2.025 96 K HA -0.058 4.264 4.320 0.003 0.000 0.207 96 K C 2.595 179.219 176.600 0.041 0.000 1.049 96 K CA 1.368 57.604 56.287 -0.086 0.000 0.933 96 K CB -0.275 32.147 32.500 -0.131 0.000 0.714 96 K HN 0.230 nan 8.250 nan 0.000 0.438 97 Q N -0.707 119.124 119.800 0.051 0.000 2.119 97 Q HA -0.130 4.212 4.340 0.003 0.000 0.201 97 Q C 1.985 178.266 176.000 0.468 0.000 0.972 97 Q CA 1.225 57.171 55.803 0.238 0.000 0.847 97 Q CB -0.438 28.427 28.738 0.212 0.000 0.903 97 Q HN 0.418 nan 8.270 nan 0.000 0.433 98 W N 1.332 122.718 121.300 0.143 0.000 2.358 98 W HA -0.081 4.581 4.660 0.004 0.000 0.303 98 W C 2.032 178.645 176.519 0.157 0.000 1.208 98 W CA 0.798 58.246 57.345 0.172 0.000 1.274 98 W CB -0.121 29.448 29.460 0.181 0.000 1.138 98 W HN 0.127 nan 8.180 nan 0.000 0.515 99 R N -1.317 119.394 120.500 0.351 0.000 2.307 99 R HA 0.363 4.704 4.340 0.003 0.000 0.200 99 R C 0.314 176.714 176.300 0.167 0.000 0.893 99 R CA 0.801 57.030 56.100 0.215 0.000 1.042 99 R CB -0.089 30.276 30.300 0.109 0.000 1.059 99 R HN -0.010 nan 8.270 nan 0.000 0.530 100 A N 0.697 123.636 122.820 0.199 0.000 3.409 100 A HA 0.144 4.466 4.320 0.003 0.000 0.282 100 A C -1.255 176.534 177.584 0.341 0.000 1.064 100 A CA -0.658 51.524 52.037 0.242 0.000 0.889 100 A CB -0.053 19.020 19.000 0.122 0.000 1.251 100 A HN 0.300 nan 8.150 nan 0.000 0.538 101 W N 4.278 125.650 121.300 0.120 0.000 2.446 101 W HA 0.310 4.972 4.660 0.004 0.000 0.316 101 W C -2.867 173.642 176.519 -0.017 0.000 1.376 101 W CA -1.965 55.415 57.345 0.057 0.000 1.300 101 W CB 0.885 30.370 29.460 0.042 0.000 1.351 101 W HN 0.352 nan 8.180 nan 0.000 0.530 102 P HA 0.026 nan 4.420 nan 0.000 0.281 102 P C 0.284 177.563 177.300 -0.034 0.000 1.286 102 P CA 0.241 63.195 63.100 -0.244 0.000 0.772 102 P CB 0.827 32.378 31.700 -0.247 0.000 0.862 103 T N 2.011 116.559 114.554 -0.010 0.000 2.816 103 T HA 0.281 4.633 4.350 0.003 0.000 0.282 103 T C -1.561 173.139 174.700 -0.001 0.000 0.993 103 T CA -1.472 60.678 62.100 0.082 0.000 0.994 103 T CB -0.125 68.771 68.868 0.047 0.000 1.025 103 T HN 0.089 nan 8.240 nan 0.000 0.529 104 P HA -0.009 nan 4.420 nan 0.000 0.216 104 P C 0.791 178.088 177.300 -0.006 0.000 1.153 104 P CA 0.858 63.962 63.100 0.007 0.000 0.844 104 P CB -0.077 31.637 31.700 0.024 0.000 0.787 105 D N -1.014 119.385 120.400 -0.002 0.000 2.504 105 D HA 0.103 4.744 4.640 0.003 0.000 0.243 105 D C 1.109 177.406 176.300 -0.005 0.000 1.203 105 D CA 0.235 54.234 54.000 -0.001 0.000 0.847 105 D CB -1.165 39.638 40.800 0.005 0.000 0.973 105 D HN 0.228 nan 8.370 nan 0.000 0.490 106 G N 0.499 109.284 108.800 -0.025 0.000 2.155 106 G HA2 -0.351 3.611 3.960 0.003 0.000 0.257 106 G HA3 -0.351 3.611 3.960 0.003 0.000 0.257 106 G C 0.376 175.267 174.900 -0.016 0.000 0.983 106 G CA 0.118 45.207 45.100 -0.017 0.000 0.676 106 G HN 0.489 nan 8.290 nan 0.000 0.528 107 R N -0.617 119.846 120.500 -0.063 0.000 2.606 107 R HA 0.783 5.125 4.340 0.003 0.000 0.249 107 R C -0.124 176.058 176.300 -0.196 0.000 1.127 107 R CA -0.665 55.426 56.100 -0.016 0.000 1.133 107 R CB 0.750 31.059 30.300 0.014 0.000 1.243 107 R HN 0.393 nan 8.270 nan 0.000 0.558 108 H N 0.214 119.328 119.070 0.073 0.000 2.877 108 H HA 0.338 4.895 4.556 0.002 0.000 0.347 108 H C -0.913 174.471 175.328 0.092 0.000 1.042 108 H CA -0.483 55.624 56.048 0.099 0.000 1.276 108 H CB 1.580 31.383 29.762 0.067 0.000 1.681 108 H HN 0.295 nan 8.280 nan 0.000 0.521 109 I N 2.406 123.102 120.570 0.210 0.000 2.339 109 I HA 0.025 4.197 4.170 0.003 0.000 0.290 109 I C 0.140 176.346 176.117 0.147 0.000 0.994 109 I CA -0.563 60.811 61.300 0.124 0.000 1.191 109 I CB 1.491 39.502 38.000 0.019 0.000 1.343 109 I HN 0.425 nan 8.210 nan 0.000 0.458 110 D N 6.268 126.737 120.400 0.114 0.000 2.441 110 D HA 0.108 4.750 4.640 0.003 0.000 0.221 110 D C 0.892 177.254 176.300 0.103 0.000 1.156 110 D CA 0.040 54.118 54.000 0.131 0.000 0.896 110 D CB 0.917 41.790 40.800 0.121 0.000 1.028 110 D HN 0.493 nan 8.370 nan 0.000 0.509 111 Q N 2.724 122.583 119.800 0.098 0.000 2.170 111 Q HA -0.116 4.225 4.340 0.003 0.000 0.203 111 Q C 1.637 177.639 176.000 0.004 0.000 0.976 111 Q CA 0.747 56.552 55.803 0.004 0.000 0.858 111 Q CB 0.414 29.123 28.738 -0.048 0.000 0.907 111 Q HN 0.598 nan 8.270 nan 0.000 0.433 112 I N 1.015 121.647 120.570 0.103 0.000 2.202 112 I HA -0.217 3.955 4.170 0.003 0.000 0.242 112 I C 2.715 178.884 176.117 0.087 0.000 1.091 112 I CA 1.991 63.358 61.300 0.112 0.000 1.368 112 I CB -1.774 36.410 38.000 0.307 0.000 1.058 112 I HN 0.339 nan 8.210 nan 0.000 0.410 113 T N -2.058 112.608 114.554 0.186 0.000 2.821 113 T HA -0.137 4.214 4.350 0.003 0.000 0.267 113 T C 1.885 176.606 174.700 0.034 0.000 1.046 113 T CA 1.858 64.037 62.100 0.131 0.000 1.139 113 T CB -0.942 68.049 68.868 0.205 0.000 0.871 113 T HN 0.200 nan 8.240 nan 0.000 0.454 114 T N 1.855 116.422 114.554 0.022 0.000 2.684 114 T HA -0.083 4.268 4.350 0.003 0.000 0.267 114 T C 2.084 176.752 174.700 -0.053 0.000 1.036 114 T CA 1.455 63.544 62.100 -0.019 0.000 1.148 114 T CB -0.726 68.120 68.868 -0.037 0.000 0.863 114 T HN 0.257 nan 8.240 nan 0.000 0.436 115 V N 1.284 121.153 119.914 -0.075 0.000 2.343 115 V HA -0.128 3.994 4.120 0.003 0.000 0.247 115 V C 2.494 178.492 176.094 -0.160 0.000 1.051 115 V CA 1.454 63.681 62.300 -0.122 0.000 1.036 115 V CB -0.620 31.111 31.823 -0.153 0.000 0.654 115 V HN 0.434 nan 8.190 nan 0.000 0.451 116 L N -0.156 120.980 121.223 -0.146 0.000 2.012 116 L HA -0.240 4.102 4.340 0.003 0.000 0.210 116 L C 2.292 179.102 176.870 -0.101 0.000 1.073 116 L CA 2.198 56.950 54.840 -0.147 0.000 0.748 116 L CB -0.721 41.261 42.059 -0.127 0.000 0.891 116 L HN 0.462 nan 8.230 nan 0.000 0.431 117 N N -0.952 117.709 118.700 -0.066 0.000 2.166 117 N HA -0.230 4.512 4.740 0.003 0.000 0.186 117 N C 1.847 177.324 175.510 -0.055 0.000 1.019 117 N CA 0.913 53.935 53.050 -0.047 0.000 0.856 117 N CB -0.021 38.450 38.487 -0.027 0.000 0.993 117 N HN 0.396 nan 8.380 nan 0.000 0.426 118 Q N 0.575 120.336 119.800 -0.065 0.000 2.084 118 Q HA -0.048 4.294 4.340 0.003 0.000 0.202 118 Q C 1.986 177.943 176.000 -0.071 0.000 0.978 118 Q CA 0.879 56.645 55.803 -0.062 0.000 0.844 118 Q CB 0.032 28.734 28.738 -0.061 0.000 0.898 118 Q HN 0.425 nan 8.270 nan 0.000 0.426 119 L N 0.277 121.441 121.223 -0.100 0.000 2.275 119 L HA -0.157 4.185 4.340 0.003 0.000 0.215 119 L C 1.928 178.750 176.870 -0.081 0.000 1.119 119 L CA 1.006 55.784 54.840 -0.104 0.000 0.790 119 L CB -0.115 41.846 42.059 -0.162 0.000 0.919 119 L HN 0.141 nan 8.230 nan 0.000 0.443 120 K N -0.676 119.681 120.400 -0.071 0.000 2.242 120 K HA 0.071 4.393 4.320 0.003 0.000 0.200 120 K C 1.185 177.758 176.600 -0.044 0.000 1.050 120 K CA 0.504 56.759 56.287 -0.054 0.000 0.981 120 K CB 0.210 32.680 32.500 -0.049 0.000 0.795 120 K HN 0.249 nan 8.250 nan 0.000 0.477 121 N N 0.394 119.068 118.700 -0.043 0.000 2.227 121 N HA -0.030 4.712 4.740 0.003 0.000 0.196 121 N C -0.484 175.004 175.510 -0.037 0.000 1.142 121 N CA 0.563 53.592 53.050 -0.036 0.000 0.887 121 N CB 0.927 39.397 38.487 -0.030 0.000 1.022 121 N HN 0.042 nan 8.380 nan 0.000 0.500 122 D N 0.114 120.488 120.400 -0.043 0.000 3.220 122 D HA 0.149 4.790 4.640 0.003 0.000 0.309 122 D C -2.040 174.228 176.300 -0.052 0.000 1.276 122 D CA -1.145 52.830 54.000 -0.043 0.000 0.736 122 D CB 0.860 41.638 40.800 -0.036 0.000 1.304 122 D HN -0.057 nan 8.370 nan 0.000 0.582 123 P HA -0.027 nan 4.420 nan 0.000 0.228 123 P C 0.337 177.573 177.300 -0.108 0.000 1.151 123 P CA 0.643 63.696 63.100 -0.078 0.000 0.770 123 P CB 0.546 32.198 31.700 -0.080 0.000 0.786 124 D N -0.536 119.807 120.400 -0.095 0.000 2.339 124 D HA 0.002 4.644 4.640 0.003 0.000 0.217 124 D C 0.806 177.064 176.300 -0.071 0.000 1.050 124 D CA 0.311 54.244 54.000 -0.112 0.000 0.856 124 D CB 0.061 40.810 40.800 -0.084 0.000 0.922 124 D HN 0.135 nan 8.370 nan 0.000 0.518 125 S N 0.571 116.242 115.700 -0.048 0.000 2.552 125 S HA 0.020 4.491 4.470 0.003 0.000 0.289 125 S C 0.990 175.592 174.600 0.003 0.000 1.304 125 S CA -0.156 58.031 58.200 -0.022 0.000 1.063 125 S CB 0.620 63.807 63.200 -0.022 0.000 0.848 125 S HN 0.082 nan 8.310 nan 0.000 0.499 126 R N 2.804 123.316 120.500 0.020 0.000 2.480 126 R HA 0.235 4.577 4.340 0.003 0.000 0.277 126 R C 0.727 177.053 176.300 0.043 0.000 1.008 126 R CA 0.024 56.157 56.100 0.055 0.000 1.090 126 R CB 0.166 30.500 30.300 0.057 0.000 1.234 126 R HN 0.572 nan 8.270 nan 0.000 0.549 127 R N 0.380 120.892 120.500 0.020 0.000 2.596 127 R HA 0.270 4.612 4.340 0.003 0.000 0.369 127 R C -0.186 176.099 176.300 -0.025 0.000 1.042 127 R CA -0.170 55.929 56.100 -0.002 0.000 1.120 127 R CB 0.674 30.963 30.300 -0.017 0.000 1.353 127 R HN 0.084 nan 8.270 nan 0.000 0.564 128 I N 2.443 123.017 120.570 0.007 0.000 2.349 128 I HA 0.140 4.311 4.170 0.003 0.000 0.302 128 I C -0.118 175.991 176.117 -0.014 0.000 1.180 128 I CA 0.557 61.868 61.300 0.019 0.000 1.405 128 I CB -0.158 37.901 38.000 0.097 0.000 1.474 128 I HN 0.008 nan 8.210 nan 0.000 0.632 129 I N 5.354 125.830 120.570 -0.157 0.000 2.689 129 I HA 0.499 4.671 4.170 0.003 0.000 0.299 129 I C -0.623 175.176 176.117 -0.530 0.000 1.059 129 I CA -0.959 60.103 61.300 -0.396 0.000 1.055 129 I CB 2.822 40.559 38.000 -0.440 0.000 1.243 129 I HN 0.008 nan 8.210 nan 0.000 0.425 130 V N 3.487 122.861 119.914 -0.899 0.000 2.531 130 V HA 0.448 4.570 4.120 0.003 0.000 0.301 130 V C -0.486 175.133 176.094 -0.792 0.000 1.034 130 V CA -0.448 61.299 62.300 -0.922 0.000 0.865 130 V CB 1.868 32.788 31.823 -1.504 0.000 0.995 130 V HN 0.743 nan 8.190 nan 0.000 0.424 131 S N 3.148 118.682 115.700 -0.276 0.000 2.532 131 S HA 0.733 5.205 4.470 0.003 0.000 0.299 131 S C 0.596 175.505 174.600 0.515 0.000 1.105 131 S CA 0.249 58.550 58.200 0.169 0.000 1.018 131 S CB 1.924 65.330 63.200 0.342 0.000 1.021 131 S HN 0.990 nan 8.310 nan 0.000 0.483 132 A N 4.392 127.572 122.820 0.601 0.000 2.267 132 A HA 0.239 4.560 4.320 0.003 0.000 0.213 132 A C 0.696 178.485 177.584 0.343 0.000 1.192 132 A CA -0.394 51.945 52.037 0.504 0.000 0.851 132 A CB -0.059 19.234 19.000 0.488 0.000 0.881 132 A HN 0.872 nan 8.150 nan 0.000 0.494 133 W N 2.382 123.890 121.300 0.347 0.000 1.564 133 W HA 0.171 4.833 4.660 0.004 0.000 0.480 133 W C -0.232 176.402 176.519 0.192 0.000 0.699 133 W CA -0.388 57.093 57.345 0.227 0.000 1.985 133 W CB -0.587 29.021 29.460 0.247 0.000 1.738 133 W HN 0.427 nan 8.180 nan 0.000 0.218 134 N N 2.223 120.703 118.700 -0.366 0.000 2.482 134 N HA 0.061 4.803 4.740 0.003 0.000 0.242 134 N C 1.089 176.289 175.510 -0.516 0.000 1.100 134 N CA -0.295 52.352 53.050 -0.672 0.000 0.946 134 N CB 0.879 38.615 38.487 -1.252 0.000 1.227 134 N HN 0.008 nan 8.380 nan 0.000 0.508 135 V N 3.404 123.163 119.914 -0.259 0.000 2.317 135 V HA -0.273 3.849 4.120 0.003 0.000 0.251 135 V C 2.380 178.355 176.094 -0.199 0.000 1.065 135 V CA 2.346 64.533 62.300 -0.188 0.000 1.049 135 V CB -0.918 30.936 31.823 0.051 0.000 0.651 135 V HN 0.865 nan 8.190 nan 0.000 0.450 136 G N -0.856 107.828 108.800 -0.193 0.000 2.432 136 G HA2 -0.206 3.756 3.960 0.003 0.000 0.219 136 G HA3 -0.206 3.756 3.960 0.003 0.000 0.219 136 G C 1.306 176.074 174.900 -0.219 0.000 1.135 136 G CA 0.768 45.762 45.100 -0.176 0.000 0.767 136 G HN 0.619 nan 8.290 nan 0.000 0.550 137 E N -0.418 119.593 120.200 -0.315 0.000 2.501 137 E HA 0.187 4.539 4.350 0.003 0.000 0.201 137 E C 1.689 178.114 176.600 -0.292 0.000 1.016 137 E CA -0.547 55.681 56.400 -0.287 0.000 0.920 137 E CB 0.335 29.839 29.700 -0.327 0.000 1.023 137 E HN 0.165 nan 8.360 nan 0.000 0.474 138 L N 2.486 123.509 121.223 -0.332 0.000 2.081 138 L HA -0.204 4.138 4.340 0.003 0.000 0.212 138 L C 1.968 178.709 176.870 -0.215 0.000 1.080 138 L CA 1.894 56.523 54.840 -0.352 0.000 0.754 138 L CB -0.378 41.442 42.059 -0.398 0.000 0.893 138 L HN 0.253 nan 8.230 nan 0.000 0.433 139 D N -1.589 118.719 120.400 -0.154 0.000 2.363 139 D HA -0.151 4.491 4.640 0.003 0.000 0.226 139 D C 1.228 177.480 176.300 -0.080 0.000 1.020 139 D CA 0.514 54.458 54.000 -0.093 0.000 0.892 139 D CB -0.076 40.685 40.800 -0.066 0.000 0.900 139 D HN 0.358 nan 8.370 nan 0.000 0.531 140 K N -0.286 120.049 120.400 -0.108 0.000 2.358 140 K HA 0.250 4.571 4.320 0.003 0.000 0.200 140 K C 0.547 177.094 176.600 -0.088 0.000 1.030 140 K CA -0.162 56.074 56.287 -0.086 0.000 1.097 140 K CB 0.698 33.140 32.500 -0.097 0.000 0.862 140 K HN 0.146 nan 8.250 nan 0.000 0.534 141 M N 0.428 119.961 119.600 -0.112 0.000 2.209 141 M HA 0.238 4.719 4.480 0.003 0.000 0.355 141 M C 1.038 177.318 176.300 -0.033 0.000 1.171 141 M CA -0.300 54.932 55.300 -0.113 0.000 1.069 141 M CB 1.618 34.098 32.600 -0.200 0.000 1.622 141 M HN 0.019 nan 8.290 nan 0.000 0.459 142 A N 3.374 126.209 122.820 0.024 0.000 2.125 142 A HA 0.113 4.435 4.320 0.003 0.000 0.219 142 A C 0.398 178.069 177.584 0.145 0.000 1.156 142 A CA 1.243 53.360 52.037 0.133 0.000 0.671 142 A CB 0.047 19.187 19.000 0.234 0.000 0.794 142 A HN 0.625 nan 8.150 nan 0.000 0.459 143 L N -2.112 119.143 121.223 0.053 0.000 2.641 143 L HA 0.573 4.915 4.340 0.003 0.000 0.261 143 L C -0.189 176.665 176.870 -0.027 0.000 0.926 143 L CA -0.070 54.792 54.840 0.036 0.000 0.917 143 L CB 1.168 43.218 42.059 -0.015 0.000 1.361 143 L HN 0.193 nan 8.230 nan 0.000 0.417 144 A N 5.332 128.151 122.820 -0.001 0.000 2.498 144 A HA 0.590 4.911 4.320 0.003 0.000 0.239 144 A C -2.325 175.285 177.584 0.042 0.000 1.068 144 A CA -0.694 51.314 52.037 -0.047 0.000 0.766 144 A CB -0.708 18.340 19.000 0.079 0.000 1.003 144 A HN 0.549 nan 8.150 nan 0.000 0.497 145 P HA 0.114 nan 4.420 nan 0.000 0.266 145 P C 0.197 177.720 177.300 0.371 0.000 1.195 145 P CA -0.232 62.877 63.100 0.014 0.000 0.768 145 P CB 0.490 32.186 31.700 -0.007 0.000 0.838 146 C N 0.845 120.395 119.300 0.417 0.000 2.543 146 C HA 0.028 4.489 4.460 0.003 0.000 0.289 146 C C 0.988 176.242 174.990 0.440 0.000 1.368 146 C CA 0.290 59.557 59.018 0.416 0.000 1.778 146 C CB -1.627 26.377 27.740 0.440 0.000 2.155 146 C HN 0.679 nan 8.230 nan 0.000 0.529 147 H N -0.130 119.261 119.070 0.535 0.000 2.969 147 H HA 0.615 5.173 4.556 0.003 0.000 0.269 147 H C 0.512 176.230 175.328 0.651 0.000 1.223 147 H CA 0.219 56.542 56.048 0.458 0.000 1.400 147 H CB 0.379 30.386 29.762 0.409 0.000 1.500 147 H HN 0.265 nan 8.280 nan 0.000 0.486 148 A N 3.517 126.693 122.820 0.593 0.000 2.115 148 A HA 0.197 4.519 4.320 0.003 0.000 0.211 148 A C -0.097 177.930 177.584 0.738 0.000 1.169 148 A CA 0.172 52.607 52.037 0.663 0.000 0.787 148 A CB 0.196 19.570 19.000 0.623 0.000 0.858 148 A HN 0.593 nan 8.150 nan 0.000 0.474 149 F N 0.043 120.274 119.950 0.469 0.000 2.596 149 F HA 0.560 5.088 4.527 0.002 0.000 0.311 149 F C -1.654 174.374 175.800 0.379 0.000 1.116 149 F CA -1.706 56.491 58.000 0.327 0.000 0.957 149 F CB 1.643 40.746 39.000 0.173 0.000 1.250 149 F HN 0.172 nan 8.300 nan 0.000 0.444 150 F N 2.819 122.625 119.950 -0.241 0.000 2.619 150 F HA 0.654 5.183 4.527 0.002 0.000 0.308 150 F C -1.598 173.967 175.800 -0.392 0.000 1.097 150 F CA -0.899 56.968 58.000 -0.221 0.000 0.953 150 F CB 1.666 40.580 39.000 -0.144 0.000 1.287 150 F HN 0.568 nan 8.300 nan 0.000 0.446 151 Q N 2.255 121.965 119.800 -0.150 0.000 2.356 151 Q HA 0.601 4.943 4.340 0.003 0.000 0.270 151 Q C -2.087 173.811 176.000 -0.170 0.000 1.058 151 Q CA -0.655 55.046 55.803 -0.170 0.000 0.802 151 Q CB 2.242 30.956 28.738 -0.040 0.000 1.303 151 Q HN 0.739 nan 8.270 nan 0.000 0.444 152 F N 1.963 121.970 119.950 0.094 0.000 2.450 152 F HA 0.581 5.109 4.527 0.002 0.000 0.328 152 F C -0.527 175.387 175.800 0.191 0.000 1.068 152 F CA -0.421 57.665 58.000 0.144 0.000 1.007 152 F CB 1.242 40.299 39.000 0.094 0.000 1.251 152 F HN 0.543 nan 8.300 nan 0.000 0.492 153 Y N 0.166 120.610 120.300 0.239 0.000 2.581 153 Y HA 0.671 5.223 4.550 0.003 0.000 0.337 153 Y C -1.986 173.982 175.900 0.113 0.000 1.108 153 Y CA -1.082 57.095 58.100 0.127 0.000 1.033 153 Y CB 1.513 40.021 38.460 0.080 0.000 1.318 153 Y HN 0.340 nan 8.280 nan 0.000 0.459 154 V N 3.497 123.194 119.914 -0.363 0.000 2.789 154 V HA 0.991 5.113 4.120 0.003 0.000 0.311 154 V C -0.946 174.932 176.094 -0.361 0.000 1.073 154 V CA -0.276 61.898 62.300 -0.211 0.000 0.921 154 V CB 1.474 33.212 31.823 -0.142 0.000 1.009 154 V HN 1.050 nan 8.190 nan 0.000 0.426 155 A N 2.210 124.980 122.820 -0.084 0.000 2.532 155 A HA 0.651 4.973 4.320 0.003 0.000 0.296 155 A C -0.477 177.122 177.584 0.025 0.000 1.058 155 A CA -0.435 51.590 52.037 -0.022 0.000 0.729 155 A CB 1.034 20.121 19.000 0.145 0.000 1.285 155 A HN 0.897 nan 8.150 nan 0.000 0.396 156 D N 1.532 121.937 120.400 0.008 0.000 2.751 156 D HA -0.206 4.436 4.640 0.003 0.000 0.233 156 D C 1.128 177.436 176.300 0.013 0.000 1.149 156 D CA 2.702 56.711 54.000 0.015 0.000 0.682 156 D CB -1.338 39.480 40.800 0.031 0.000 1.068 156 D HN 2.307 nan 8.370 nan 0.000 0.429 157 G N -0.323 108.477 108.800 0.000 0.000 2.168 157 G HA2 -0.371 3.590 3.960 0.003 0.000 0.257 157 G HA3 -0.371 3.590 3.960 0.003 0.000 0.257 157 G C 0.182 175.090 174.900 0.014 0.000 0.997 157 G CA 0.903 46.003 45.100 0.001 0.000 0.708 157 G HN 0.489 nan 8.290 nan 0.000 0.520 158 K N -0.509 119.910 120.400 0.031 0.000 2.244 158 K HA 0.595 4.917 4.320 0.003 0.000 0.260 158 K C -0.561 176.087 176.600 0.079 0.000 0.951 158 K CA -1.076 55.242 56.287 0.052 0.000 0.826 158 K CB 2.061 34.601 32.500 0.067 0.000 1.108 158 K HN 0.087 nan 8.250 nan 0.000 0.433 159 L N 2.267 123.539 121.223 0.082 0.000 2.260 159 L HA 0.300 4.642 4.340 0.003 0.000 0.289 159 L C -0.656 176.336 176.870 0.203 0.000 1.057 159 L CA 0.503 55.425 54.840 0.137 0.000 0.811 159 L CB 1.113 43.233 42.059 0.102 0.000 1.184 159 L HN 0.484 nan 8.230 nan 0.000 0.429 160 S N 3.443 119.311 115.700 0.281 0.000 2.704 160 S HA 0.763 5.235 4.470 0.003 0.000 0.305 160 S C -1.295 173.482 174.600 0.295 0.000 1.107 160 S CA -0.567 57.793 58.200 0.266 0.000 0.993 160 S CB 1.636 64.972 63.200 0.228 0.000 1.110 160 S HN 0.842 nan 8.310 nan 0.000 0.534 161 C N 1.785 121.205 119.300 0.200 0.000 2.931 161 C HA 0.589 5.050 4.460 0.003 0.000 0.370 161 C C -1.377 173.633 174.990 0.034 0.000 1.071 161 C CA -0.372 58.680 59.018 0.058 0.000 1.266 161 C CB 0.920 28.666 27.740 0.011 0.000 1.691 161 C HN 0.962 nan 8.230 nan 0.000 0.511 162 Q N 3.385 123.150 119.800 -0.059 0.000 2.337 162 Q HA 0.763 5.105 4.340 0.003 0.000 0.266 162 Q C -1.526 174.440 176.000 -0.057 0.000 1.023 162 Q CA -0.654 55.077 55.803 -0.120 0.000 0.829 162 Q CB 1.875 30.552 28.738 -0.101 0.000 1.306 162 Q HN 0.792 nan 8.270 nan 0.000 0.449 163 L N 3.824 124.954 121.223 -0.155 0.000 2.346 163 L HA 0.497 4.838 4.340 0.003 0.000 0.276 163 L C -2.015 174.759 176.870 -0.160 0.000 1.006 163 L CA -0.541 54.238 54.840 -0.101 0.000 0.817 163 L CB 1.589 43.495 42.059 -0.255 0.000 1.272 163 L HN 0.696 nan 8.230 nan 0.000 0.421 164 Y N 3.827 124.081 120.300 -0.076 0.000 2.356 164 Y HA 0.486 5.038 4.550 0.002 0.000 0.334 164 Y C -0.556 175.297 175.900 -0.078 0.000 0.958 164 Y CA -0.234 57.773 58.100 -0.156 0.000 1.196 164 Y CB 1.072 39.508 38.460 -0.040 0.000 1.137 164 Y HN 0.746 nan 8.280 nan 0.000 0.485 165 Q N 5.980 125.386 119.800 -0.656 0.000 2.347 165 Q HA 0.266 4.607 4.340 0.003 0.000 0.262 165 Q C 0.707 176.463 176.000 -0.407 0.000 0.980 165 Q CA -0.688 54.972 55.803 -0.238 0.000 0.867 165 Q CB 0.936 29.687 28.738 0.020 0.000 1.242 165 Q HN 0.955 nan 8.270 nan 0.000 0.453 166 R N 1.234 121.684 120.500 -0.083 0.000 2.148 166 R HA 0.114 4.456 4.340 0.003 0.000 0.223 166 R C 0.384 176.754 176.300 0.117 0.000 1.088 166 R CA 0.580 56.686 56.100 0.011 0.000 0.985 166 R CB 0.313 30.690 30.300 0.128 0.000 0.880 166 R HN 0.256 nan 8.270 nan 0.000 0.451 167 S N -0.765 115.054 115.700 0.198 0.000 2.571 167 S HA 0.517 4.988 4.470 0.003 0.000 0.284 167 S C -1.709 173.075 174.600 0.305 0.000 1.128 167 S CA -0.802 57.579 58.200 0.302 0.000 0.970 167 S CB 1.796 65.196 63.200 0.333 0.000 1.039 167 S HN 0.355 nan 8.310 nan 0.000 0.485 168 C N 4.664 124.103 119.300 0.232 0.000 2.505 168 C HA 0.534 4.995 4.460 0.003 0.000 0.342 168 C C -0.889 173.901 174.990 -0.334 0.000 1.121 168 C CA -0.668 58.413 59.018 0.105 0.000 1.306 168 C CB 0.622 28.560 27.740 0.330 0.000 1.897 168 C HN 0.950 nan 8.230 nan 0.000 0.446 169 D N 4.532 124.868 120.400 -0.106 0.000 2.435 169 D HA 0.133 4.775 4.640 0.003 0.000 0.230 169 D C 1.226 177.546 176.300 0.033 0.000 1.215 169 D CA 0.223 54.200 54.000 -0.038 0.000 0.947 169 D CB 1.159 42.148 40.800 0.314 0.000 1.048 169 D HN 0.492 nan 8.370 nan 0.000 0.512 170 V N 4.468 124.356 119.914 -0.043 0.000 2.282 170 V HA -0.263 3.859 4.120 0.003 0.000 0.249 170 V C 2.073 178.261 176.094 0.156 0.000 1.057 170 V CA 1.543 63.861 62.300 0.029 0.000 1.032 170 V CB -0.734 31.059 31.823 -0.051 0.000 0.645 170 V HN 0.544 nan 8.190 nan 0.000 0.447 171 F N -0.526 119.477 119.950 0.089 0.000 2.084 171 F HA -0.134 4.394 4.527 0.002 0.000 0.296 171 F C 2.008 177.834 175.800 0.044 0.000 1.111 171 F CA 1.816 59.858 58.000 0.070 0.000 1.224 171 F CB -0.058 38.906 39.000 -0.059 0.000 0.991 171 F HN 0.046 nan 8.300 nan 0.000 0.471 172 L N -0.545 120.793 121.223 0.192 0.000 2.253 172 L HA 0.266 4.608 4.340 0.003 0.000 0.205 172 L C 2.420 179.246 176.870 -0.073 0.000 1.078 172 L CA 1.641 56.504 54.840 0.039 0.000 0.805 172 L CB -1.038 41.121 42.059 0.167 0.000 0.963 172 L HN 0.198 nan 8.230 nan 0.000 0.459 173 G N -1.261 107.554 108.800 0.026 0.000 2.437 173 G HA2 -0.138 3.824 3.960 0.003 0.000 0.212 173 G HA3 -0.138 3.824 3.960 0.003 0.000 0.212 173 G C 1.480 176.407 174.900 0.045 0.000 1.174 173 G CA 0.479 45.588 45.100 0.015 0.000 0.811 173 G HN 0.227 nan 8.290 nan 0.000 0.537 174 L N 1.878 123.116 121.223 0.024 0.000 2.021 174 L HA -0.027 4.315 4.340 0.003 0.000 0.215 174 L C 0.085 176.872 176.870 -0.138 0.000 1.074 174 L CA 2.104 56.904 54.840 -0.066 0.000 0.760 174 L CB -1.123 40.882 42.059 -0.090 0.000 0.889 174 L HN 0.099 nan 8.230 nan 0.000 0.433 175 P HA -0.187 nan 4.420 nan 0.000 0.216 175 P C 1.607 178.888 177.300 -0.031 0.000 1.153 175 P CA 1.581 64.540 63.100 -0.236 0.000 0.858 175 P CB -0.130 31.450 31.700 -0.200 0.000 0.789 176 F N -0.249 119.603 119.950 -0.164 0.000 2.113 176 F HA -0.108 4.420 4.527 0.003 0.000 0.297 176 F C 2.054 177.792 175.800 -0.103 0.000 1.103 176 F CA 1.336 59.271 58.000 -0.108 0.000 1.248 176 F CB -1.698 37.280 39.000 -0.037 0.000 0.999 176 F HN -0.052 nan 8.300 nan 0.000 0.475 177 N N 0.238 119.027 118.700 0.148 0.000 2.149 177 N HA -0.188 4.554 4.740 0.003 0.000 0.188 177 N C 1.951 177.490 175.510 0.049 0.000 1.019 177 N CA 1.291 54.408 53.050 0.112 0.000 0.857 177 N CB -0.220 38.373 38.487 0.177 0.000 0.997 177 N HN 0.202 nan 8.380 nan 0.000 0.426 178 I N 1.082 121.592 120.570 -0.099 0.000 2.202 178 I HA -0.230 3.941 4.170 0.003 0.000 0.242 178 I C 2.521 178.354 176.117 -0.474 0.000 1.091 178 I CA 0.809 61.959 61.300 -0.250 0.000 1.368 178 I CB -0.351 37.395 38.000 -0.422 0.000 1.058 178 I HN 0.167 nan 8.210 nan 0.000 0.410 179 A N -0.253 122.302 122.820 -0.442 0.000 1.902 179 A HA -0.242 4.080 4.320 0.003 0.000 0.217 179 A C 2.481 179.853 177.584 -0.353 0.000 1.181 179 A CA 2.159 53.883 52.037 -0.521 0.000 0.623 179 A CB -0.823 17.944 19.000 -0.387 0.000 0.818 179 A HN 0.412 nan 8.150 nan 0.000 0.443 180 S N -1.623 113.924 115.700 -0.255 0.000 2.359 180 S HA -0.210 4.262 4.470 0.003 0.000 0.224 180 S C 1.911 176.301 174.600 -0.349 0.000 1.035 180 S CA 1.840 59.899 58.200 -0.235 0.000 1.018 180 S CB -0.528 62.582 63.200 -0.151 0.000 0.876 180 S HN 0.620 nan 8.310 nan 0.000 0.448 181 Y N 1.327 121.373 120.300 -0.423 0.000 2.263 181 Y HA 0.175 4.727 4.550 0.003 0.000 0.292 181 Y C 2.718 178.247 175.900 -0.619 0.000 1.130 181 Y CA 0.770 58.534 58.100 -0.561 0.000 1.179 181 Y CB -0.655 37.327 38.460 -0.797 0.000 0.998 181 Y HN 0.374 nan 8.280 nan 0.000 0.532 182 A N -0.294 122.135 122.820 -0.653 0.000 1.978 182 A HA -0.201 4.121 4.320 0.003 0.000 0.220 182 A C 2.113 179.717 177.584 0.034 0.000 1.170 182 A CA 1.623 53.409 52.037 -0.418 0.000 0.636 182 A CB -0.930 17.668 19.000 -0.670 0.000 0.810 182 A HN 0.425 nan 8.150 nan 0.000 0.448 183 L N -1.025 120.199 121.223 0.002 0.000 2.056 183 L HA -0.048 4.294 4.340 0.003 0.000 0.207 183 L C 2.229 179.094 176.870 -0.010 0.000 1.078 183 L CA 1.745 56.621 54.840 0.061 0.000 0.749 183 L CB -0.626 41.354 42.059 -0.132 0.000 0.901 183 L HN 0.360 nan 8.230 nan 0.000 0.433 184 L N -1.350 119.826 121.223 -0.078 0.000 2.017 184 L HA -0.163 4.179 4.340 0.003 0.000 0.208 184 L C 2.412 179.325 176.870 0.071 0.000 1.073 184 L CA 1.668 56.488 54.840 -0.033 0.000 0.745 184 L CB -0.603 41.410 42.059 -0.077 0.000 0.894 184 L HN 0.090 nan 8.230 nan 0.000 0.432 185 V N -0.549 119.438 119.914 0.121 0.000 2.287 185 V HA -0.380 3.742 4.120 0.003 0.000 0.248 185 V C 2.429 178.568 176.094 0.074 0.000 1.053 185 V CA 2.270 64.672 62.300 0.170 0.000 1.027 185 V CB -0.931 30.977 31.823 0.141 0.000 0.646 185 V HN 0.578 nan 8.190 nan 0.000 0.447 186 H N -1.103 118.003 119.070 0.059 0.000 2.387 186 H HA -0.114 4.443 4.556 0.003 0.000 0.299 186 H C 2.262 177.597 175.328 0.011 0.000 1.090 186 H CA 2.014 58.096 56.048 0.055 0.000 1.332 186 H CB -0.242 29.564 29.762 0.074 0.000 1.386 186 H HN 0.329 nan 8.280 nan 0.000 0.516 187 M N -0.925 118.711 119.600 0.059 0.000 2.099 187 M HA -0.168 4.313 4.480 0.003 0.000 0.262 187 M C 1.979 178.246 176.300 -0.055 0.000 1.067 187 M CA 1.218 56.442 55.300 -0.127 0.000 1.124 187 M CB -0.003 32.390 32.600 -0.346 0.000 1.353 187 M HN 0.255 nan 8.290 nan 0.000 0.410 188 M N 0.020 119.590 119.600 -0.051 0.000 2.086 188 M HA -0.153 4.329 4.480 0.003 0.000 0.261 188 M C 2.539 178.798 176.300 -0.068 0.000 1.067 188 M CA 1.931 57.168 55.300 -0.106 0.000 1.116 188 M CB -1.259 31.223 32.600 -0.197 0.000 1.348 188 M HN 0.372 nan 8.290 nan 0.000 0.407 189 A N -0.021 122.784 122.820 -0.025 0.000 1.865 189 A HA -0.269 4.053 4.320 0.003 0.000 0.217 189 A C 2.082 179.672 177.584 0.009 0.000 1.191 189 A CA 2.224 54.253 52.037 -0.013 0.000 0.623 189 A CB -1.023 17.966 19.000 -0.019 0.000 0.826 189 A HN 0.642 nan 8.150 nan 0.000 0.444 190 Q N -1.332 118.496 119.800 0.047 0.000 2.170 190 Q HA -0.225 4.117 4.340 0.003 0.000 0.203 190 Q C 2.034 178.068 176.000 0.057 0.000 0.976 190 Q CA 1.642 57.489 55.803 0.073 0.000 0.858 190 Q CB -0.110 28.713 28.738 0.141 0.000 0.907 190 Q HN 0.622 nan 8.270 nan 0.000 0.433 191 Q N -0.732 119.096 119.800 0.048 0.000 2.187 191 Q HA -0.039 4.302 4.340 0.003 0.000 0.199 191 Q C 1.687 177.676 176.000 -0.019 0.000 0.957 191 Q CA 1.047 56.862 55.803 0.019 0.000 0.857 191 Q CB 0.142 28.881 28.738 0.002 0.000 0.929 191 Q HN 0.471 nan 8.270 nan 0.000 0.453 192 C N 1.068 120.348 119.300 -0.033 0.000 2.754 192 C HA 0.129 4.590 4.460 0.003 0.000 0.276 192 C C 0.063 175.036 174.990 -0.028 0.000 1.264 192 C CA -0.699 58.292 59.018 -0.044 0.000 1.700 192 C CB -0.649 27.049 27.740 -0.071 0.000 1.885 192 C HN 0.446 nan 8.230 nan 0.000 0.607 193 D N 1.027 121.419 120.400 -0.013 0.000 2.723 193 D HA -0.145 4.497 4.640 0.003 0.000 0.236 193 D C -0.265 176.031 176.300 -0.007 0.000 1.138 193 D CA 0.868 54.864 54.000 -0.007 0.000 0.676 193 D CB -1.020 39.774 40.800 -0.010 0.000 1.069 193 D HN 0.479 nan 8.370 nan 0.000 0.430 194 L N -0.267 120.952 121.223 -0.007 0.000 2.286 194 L HA 0.427 4.769 4.340 0.003 0.000 0.265 194 L C 0.911 177.783 176.870 0.003 0.000 1.012 194 L CA -0.969 53.868 54.840 -0.004 0.000 0.818 194 L CB 1.499 43.552 42.059 -0.010 0.000 1.337 194 L HN -0.240 nan 8.230 nan 0.000 0.438 195 E N 0.696 120.901 120.200 0.008 0.000 2.250 195 E HA 0.330 4.682 4.350 0.003 0.000 0.269 195 E C -0.797 175.801 176.600 -0.004 0.000 1.018 195 E CA -0.570 55.835 56.400 0.008 0.000 0.873 195 E CB 2.186 31.897 29.700 0.019 0.000 1.134 195 E HN 0.335 nan 8.360 nan 0.000 0.403 196 V N -0.610 119.279 119.914 -0.041 0.000 2.686 196 V HA 0.652 4.774 4.120 0.003 0.000 0.295 196 V C 0.577 176.674 176.094 0.005 0.000 1.055 196 V CA 0.250 62.501 62.300 -0.081 0.000 1.050 196 V CB 0.941 32.589 31.823 -0.292 0.000 0.984 196 V HN 0.694 nan 8.190 nan 0.000 0.482 197 G N 3.012 111.843 108.800 0.052 0.000 3.434 197 G HA2 0.398 4.359 3.960 0.003 0.000 0.197 197 G HA3 0.398 4.359 3.960 0.003 0.000 0.197 197 G C -0.669 174.300 174.900 0.116 0.000 1.559 197 G CA -0.342 44.813 45.100 0.091 0.000 0.852 197 G HN 0.706 nan 8.290 nan 0.000 0.682 198 D N -0.247 120.235 120.400 0.136 0.000 2.181 198 D HA 0.473 5.115 4.640 0.003 0.000 0.248 198 D C -1.463 174.978 176.300 0.235 0.000 1.020 198 D CA -0.205 53.889 54.000 0.157 0.000 0.891 198 D CB 2.361 43.209 40.800 0.081 0.000 1.187 198 D HN 0.051 nan 8.370 nan 0.000 0.443 199 F N 2.081 122.118 119.950 0.144 0.000 2.403 199 F HA 0.347 4.876 4.527 0.003 0.000 0.355 199 F C -1.153 174.781 175.800 0.224 0.000 1.119 199 F CA -0.913 57.180 58.000 0.155 0.000 1.007 199 F CB 0.825 39.909 39.000 0.142 0.000 1.194 199 F HN -0.036 nan 8.300 nan 0.000 0.443 200 V N 6.826 126.462 119.914 -0.463 0.000 2.350 200 V HA 0.129 4.251 4.120 0.003 0.000 0.276 200 V C -0.835 174.876 176.094 -0.637 0.000 1.028 200 V CA -0.689 61.359 62.300 -0.420 0.000 0.860 200 V CB 0.836 32.512 31.823 -0.244 0.000 0.990 200 V HN 0.823 nan 8.190 nan 0.000 0.453 201 W N 4.667 125.600 121.300 -0.611 0.000 2.391 201 W HA 0.631 5.293 4.660 0.002 0.000 0.311 201 W C -0.092 176.286 176.519 -0.234 0.000 1.087 201 W CA -0.058 57.030 57.345 -0.427 0.000 1.209 201 W CB 1.521 30.896 29.460 -0.142 0.000 1.273 201 W HN 0.525 nan 8.180 nan 0.000 0.482 202 T N 5.010 118.964 114.554 -1.000 0.000 2.841 202 T HA 0.591 4.943 4.350 0.003 0.000 0.285 202 T C -0.116 173.639 174.700 -1.575 0.000 0.991 202 T CA -0.505 61.036 62.100 -0.931 0.000 0.966 202 T CB 1.307 69.899 68.868 -0.460 0.000 0.962 202 T HN 0.586 nan 8.240 nan 0.000 0.438 203 G N 0.908 108.863 108.800 -1.407 0.000 2.432 203 G HA2 0.630 4.592 3.960 0.003 0.000 0.331 203 G HA3 0.630 4.592 3.960 0.003 0.000 0.331 203 G C 0.483 175.000 174.900 -0.639 0.000 1.170 203 G CA -0.511 43.919 45.100 -1.116 0.000 0.943 203 G HN 0.798 nan 8.290 nan 0.000 0.483 204 G N -0.432 108.080 108.800 -0.481 0.000 2.756 204 G HA2 0.162 4.124 3.960 0.003 0.000 0.203 204 G HA3 0.162 4.124 3.960 0.003 0.000 0.203 204 G C -0.076 174.934 174.900 0.182 0.000 2.015 204 G CA 0.043 45.034 45.100 -0.182 0.000 0.835 204 G HN 0.557 nan 8.290 nan 0.000 0.648 205 D N 1.720 122.326 120.400 0.344 0.000 2.402 205 D HA 0.263 4.905 4.640 0.003 0.000 0.235 205 D C -0.429 176.101 176.300 0.383 0.000 1.226 205 D CA 0.133 54.361 54.000 0.380 0.000 0.918 205 D CB 0.072 41.034 40.800 0.271 0.000 1.043 205 D HN -0.015 nan 8.370 nan 0.000 0.506 206 T N 5.477 120.210 114.554 0.298 0.000 2.749 206 T HA 0.333 4.684 4.350 0.003 0.000 0.287 206 T C 0.046 174.847 174.700 0.168 0.000 0.970 206 T CA -0.641 61.583 62.100 0.207 0.000 0.980 206 T CB 0.925 69.916 68.868 0.206 0.000 0.924 206 T HN 0.454 nan 8.240 nan 0.000 0.456 207 H N 1.356 120.441 119.070 0.025 0.000 2.966 207 H HA 0.690 5.248 4.556 0.003 0.000 0.330 207 H C -1.975 173.308 175.328 -0.074 0.000 1.292 207 H CA -1.455 54.555 56.048 -0.064 0.000 1.127 207 H CB 0.995 30.658 29.762 -0.164 0.000 1.863 207 H HN 0.281 nan 8.280 nan 0.000 0.543 208 L N 1.745 122.980 121.223 0.019 0.000 2.381 208 L HA 0.304 4.646 4.340 0.003 0.000 0.274 208 L C -0.976 175.889 176.870 -0.008 0.000 0.988 208 L CA -0.728 54.141 54.840 0.049 0.000 0.824 208 L CB 0.881 42.967 42.059 0.045 0.000 1.263 208 L HN 0.539 nan 8.230 nan 0.000 0.410 209 Y N 1.656 122.017 120.300 0.101 0.000 2.397 209 Y HA 0.036 4.588 4.550 0.003 0.000 0.335 209 Y C 1.915 177.749 175.900 -0.109 0.000 1.213 209 Y CA 0.580 58.627 58.100 -0.088 0.000 1.391 209 Y CB 0.880 39.094 38.460 -0.411 0.000 1.293 209 Y HN 0.722 nan 8.280 nan 0.000 0.557 210 S N 1.111 116.859 115.700 0.081 0.000 2.387 210 S HA -0.232 4.239 4.470 0.003 0.000 0.230 210 S C 1.172 175.782 174.600 0.017 0.000 1.035 210 S CA 1.705 59.928 58.200 0.039 0.000 1.014 210 S CB -0.409 62.813 63.200 0.037 0.000 0.836 210 S HN 0.784 nan 8.310 nan 0.000 0.466 211 N N 0.528 119.212 118.700 -0.028 0.000 2.375 211 N HA 0.024 4.766 4.740 0.003 0.000 0.220 211 N C 0.161 175.708 175.510 0.061 0.000 1.170 211 N CA 0.203 53.242 53.050 -0.019 0.000 0.833 211 N CB -0.692 37.769 38.487 -0.044 0.000 1.069 211 N HN 0.572 nan 8.380 nan 0.000 0.479 212 H N -1.242 117.784 119.070 -0.074 0.000 3.233 212 H HA 0.275 4.833 4.556 0.003 0.000 0.263 212 H C 1.129 176.308 175.328 -0.248 0.000 1.168 212 H CA -0.451 55.444 56.048 -0.256 0.000 1.159 212 H CB 0.613 30.257 29.762 -0.197 0.000 1.593 212 H HN 0.017 nan 8.280 nan 0.000 0.580 213 M N 0.809 120.414 119.600 0.009 0.000 2.149 213 M HA -0.159 4.322 4.480 0.003 0.000 0.261 213 M C 1.217 177.544 176.300 0.046 0.000 1.064 213 M CA 1.396 56.701 55.300 0.008 0.000 1.102 213 M CB -0.462 32.180 32.600 0.071 0.000 1.369 213 M HN 0.345 nan 8.290 nan 0.000 0.408 214 D N -0.027 120.394 120.400 0.034 0.000 2.077 214 D HA -0.140 4.502 4.640 0.003 0.000 0.196 214 D C 2.034 178.338 176.300 0.008 0.000 0.986 214 D CA 1.193 55.230 54.000 0.061 0.000 0.829 214 D CB -0.281 40.532 40.800 0.022 0.000 0.983 214 D HN 0.309 nan 8.370 nan 0.000 0.453 215 Q N 0.465 120.196 119.800 -0.115 0.000 2.096 215 Q HA -0.148 4.194 4.340 0.003 0.000 0.208 215 Q C 2.232 178.207 176.000 -0.042 0.000 0.993 215 Q CA 1.852 57.556 55.803 -0.165 0.000 0.862 215 Q CB -0.922 27.463 28.738 -0.588 0.000 0.915 215 Q HN 0.209 nan 8.270 nan 0.000 0.416 216 T N 0.032 114.504 114.554 -0.137 0.000 2.720 216 T HA -0.176 4.176 4.350 0.003 0.000 0.268 216 T C 1.428 176.074 174.700 -0.091 0.000 1.037 216 T CA 1.547 63.628 62.100 -0.031 0.000 1.144 216 T CB -0.309 68.468 68.868 -0.151 0.000 0.864 216 T HN 0.384 nan 8.240 nan 0.000 0.444 217 H N 0.142 119.225 119.070 0.021 0.000 2.428 217 H HA 0.089 4.647 4.556 0.003 0.000 0.296 217 H C 2.253 177.589 175.328 0.014 0.000 1.062 217 H CA 0.834 56.889 56.048 0.011 0.000 1.350 217 H CB -0.454 29.308 29.762 -0.000 0.000 1.403 217 H HN 0.198 nan 8.280 nan 0.000 0.533 218 L N 1.284 122.582 121.223 0.125 0.000 1.976 218 L HA -0.192 4.150 4.340 0.003 0.000 0.209 218 L C 2.625 179.527 176.870 0.053 0.000 1.071 218 L CA 1.910 56.797 54.840 0.079 0.000 0.746 218 L CB -0.756 41.346 42.059 0.071 0.000 0.890 218 L HN 0.165 nan 8.230 nan 0.000 0.432 219 Q N -1.135 118.715 119.800 0.083 0.000 2.124 219 Q HA -0.221 4.120 4.340 0.003 0.000 0.202 219 Q C 2.024 178.031 176.000 0.012 0.000 0.977 219 Q CA 1.677 57.516 55.803 0.059 0.000 0.850 219 Q CB -0.255 28.576 28.738 0.155 0.000 0.901 219 Q HN 0.457 nan 8.270 nan 0.000 0.429 220 L N 0.756 121.991 121.223 0.020 0.000 2.622 220 L HA -0.005 4.336 4.340 0.003 0.000 0.233 220 L C 1.641 178.517 176.870 0.011 0.000 1.156 220 L CA 1.400 56.240 54.840 0.000 0.000 0.866 220 L CB -0.112 41.936 42.059 -0.017 0.000 0.980 220 L HN 0.332 nan 8.230 nan 0.000 0.448 221 S N -2.191 113.512 115.700 0.005 0.000 2.540 221 S HA 0.231 4.703 4.470 0.003 0.000 0.218 221 S C 0.828 175.402 174.600 -0.043 0.000 0.977 221 S CA -0.589 57.611 58.200 -0.001 0.000 0.918 221 S CB 0.021 63.229 63.200 0.013 0.000 0.806 221 S HN 0.313 nan 8.310 nan 0.000 0.496 222 R N 1.186 121.625 120.500 -0.102 0.000 2.573 222 R HA 0.466 4.808 4.340 0.003 0.000 0.272 222 R C -0.498 175.746 176.300 -0.092 0.000 1.009 222 R CA -0.637 55.329 56.100 -0.224 0.000 1.059 222 R CB 0.680 30.618 30.300 -0.603 0.000 1.112 222 R HN 0.239 nan 8.270 nan 0.000 0.517 223 E N 2.762 122.966 120.200 0.007 0.000 2.146 223 E HA 0.238 4.590 4.350 0.003 0.000 0.282 223 E C -2.221 174.510 176.600 0.218 0.000 0.989 223 E CA -1.941 54.530 56.400 0.117 0.000 0.799 223 E CB 1.518 31.294 29.700 0.127 0.000 1.088 223 E HN 0.225 nan 8.360 nan 0.000 0.397 224 P HA 0.031 nan 4.420 nan 0.000 0.266 224 P C -0.233 177.151 177.300 0.141 0.000 1.195 224 P CA 0.205 63.401 63.100 0.159 0.000 0.768 224 P CB 0.630 32.404 31.700 0.123 0.000 0.838 225 R N 3.529 124.103 120.500 0.123 0.000 2.602 225 R HA 0.530 4.871 4.340 0.003 0.000 0.237 225 R C -2.051 174.292 176.300 0.071 0.000 1.219 225 R CA -1.751 54.385 56.100 0.061 0.000 1.121 225 R CB -0.630 29.665 30.300 -0.010 0.000 1.408 225 R HN 0.327 nan 8.270 nan 0.000 0.559 226 P HA 0.134 nan 4.420 nan 0.000 0.276 226 P C -0.799 176.557 177.300 0.093 0.000 1.230 226 P CA -0.088 63.053 63.100 0.067 0.000 0.776 226 P CB 0.492 32.222 31.700 0.050 0.000 0.888 227 L N 5.477 126.760 121.223 0.100 0.000 2.490 227 L HA 0.154 4.496 4.340 0.003 0.000 0.274 227 L C -1.460 175.482 176.870 0.121 0.000 1.201 227 L CA -1.434 53.476 54.840 0.116 0.000 0.869 227 L CB -0.112 42.010 42.059 0.104 0.000 1.123 227 L HN 0.300 nan 8.230 nan 0.000 0.484 228 P HA 0.157 nan 4.420 nan 0.000 0.275 228 P C -1.285 176.062 177.300 0.080 0.000 1.266 228 P CA -0.485 62.682 63.100 0.112 0.000 0.793 228 P CB 0.801 32.559 31.700 0.096 0.000 1.074 229 K N 0.546 120.953 120.400 0.011 0.000 2.270 229 K HA 0.461 4.782 4.320 0.003 0.000 0.255 229 K C -0.418 176.087 176.600 -0.159 0.000 0.936 229 K CA -0.866 55.407 56.287 -0.023 0.000 0.809 229 K CB 1.541 34.036 32.500 -0.008 0.000 1.131 229 K HN 0.479 nan 8.250 nan 0.000 0.427 230 L N 4.432 125.511 121.223 -0.240 0.000 2.264 230 L HA 0.404 4.745 4.340 0.003 0.000 0.289 230 L C -0.923 175.801 176.870 -0.245 0.000 1.044 230 L CA -0.669 53.903 54.840 -0.446 0.000 0.807 230 L CB 0.526 42.090 42.059 -0.824 0.000 1.192 230 L HN 0.435 nan 8.230 nan 0.000 0.425 231 I N 6.752 127.204 120.570 -0.197 0.000 2.418 231 I HA 0.350 4.522 4.170 0.003 0.000 0.287 231 I C 0.008 176.059 176.117 -0.109 0.000 1.008 231 I CA -0.485 60.746 61.300 -0.116 0.000 1.104 231 I CB 1.769 39.712 38.000 -0.096 0.000 1.264 231 I HN 0.487 nan 8.210 nan 0.000 0.438 232 I N 6.391 126.913 120.570 -0.080 0.000 2.306 232 I HA 0.252 4.424 4.170 0.003 0.000 0.288 232 I C 1.182 177.227 176.117 -0.120 0.000 1.036 232 I CA -0.454 60.775 61.300 -0.118 0.000 1.221 232 I CB 0.859 38.835 38.000 -0.040 0.000 1.385 232 I HN 0.477 nan 8.210 nan 0.000 0.472 233 K N 5.284 125.587 120.400 -0.162 0.000 2.555 233 K HA 0.055 4.377 4.320 0.003 0.000 0.193 233 K C 0.635 177.155 176.600 -0.133 0.000 1.032 233 K CA 0.425 56.634 56.287 -0.130 0.000 1.004 233 K CB 0.130 32.551 32.500 -0.132 0.000 0.804 233 K HN 0.522 nan 8.250 nan 0.000 0.496 234 R N 0.644 121.046 120.500 -0.163 0.000 2.734 234 R HA 0.205 4.547 4.340 0.003 0.000 0.271 234 R C -1.845 174.343 176.300 -0.187 0.000 1.021 234 R CA -0.791 55.206 56.100 -0.171 0.000 0.893 234 R CB 1.408 31.583 30.300 -0.207 0.000 1.244 234 R HN -0.171 nan 8.270 nan 0.000 0.464 235 K N 3.453 123.745 120.400 -0.181 0.000 2.579 235 K HA 0.395 4.717 4.320 0.003 0.000 0.225 235 K C -2.412 174.042 176.600 -0.244 0.000 0.992 235 K CA -1.786 54.393 56.287 -0.180 0.000 1.018 235 K CB 1.366 33.815 32.500 -0.085 0.000 1.249 235 K HN 0.376 nan 8.250 nan 0.000 0.489 236 P HA 0.024 nan 4.420 nan 0.000 0.271 236 P C 0.454 177.632 177.300 -0.203 0.000 1.244 236 P CA -0.326 62.552 63.100 -0.369 0.000 0.793 236 P CB 0.699 32.020 31.700 -0.630 0.000 0.984 237 E N -0.529 119.596 120.200 -0.125 0.000 2.106 237 E HA -0.046 4.306 4.350 0.003 0.000 0.192 237 E C 0.710 177.288 176.600 -0.036 0.000 0.984 237 E CA 1.226 57.590 56.400 -0.059 0.000 0.806 237 E CB -0.150 29.534 29.700 -0.026 0.000 0.750 237 E HN 0.589 nan 8.360 nan 0.000 0.458 238 S N -1.075 114.607 115.700 -0.031 0.000 2.618 238 S HA 0.291 4.763 4.470 0.003 0.000 0.277 238 S C 0.562 175.149 174.600 -0.021 0.000 1.138 238 S CA -0.775 57.415 58.200 -0.016 0.000 0.844 238 S CB 1.164 64.409 63.200 0.075 0.000 1.127 238 S HN -0.048 nan 8.310 nan 0.000 0.474 239 I N 0.244 120.719 120.570 -0.158 0.000 2.657 239 I HA 0.062 4.233 4.170 0.003 0.000 0.261 239 I C 0.497 176.571 176.117 -0.070 0.000 1.212 239 I CA 1.286 62.509 61.300 -0.128 0.000 1.453 239 I CB -0.578 37.142 38.000 -0.468 0.000 1.092 239 I HN 0.653 nan 8.210 nan 0.000 0.452 240 F N -0.531 119.545 119.950 0.210 0.000 2.727 240 F HA 0.216 4.745 4.527 0.003 0.000 0.302 240 F C 1.405 177.300 175.800 0.158 0.000 1.097 240 F CA -0.032 58.077 58.000 0.181 0.000 1.330 240 F CB -0.502 38.569 39.000 0.118 0.000 1.084 240 F HN 0.060 nan 8.300 nan 0.000 0.578 241 D N -1.683 118.861 120.400 0.239 0.000 2.363 241 D HA 0.039 4.681 4.640 0.003 0.000 0.214 241 D C -0.133 176.176 176.300 0.015 0.000 1.093 241 D CA 0.132 54.190 54.000 0.097 0.000 0.837 241 D CB -0.015 40.779 40.800 -0.011 0.000 0.948 241 D HN 0.064 nan 8.370 nan 0.000 0.507 242 Y N 1.114 121.467 120.300 0.089 0.000 2.397 242 Y HA 0.313 4.865 4.550 0.002 0.000 0.335 242 Y C 1.085 177.057 175.900 0.120 0.000 1.213 242 Y CA 0.124 58.255 58.100 0.052 0.000 1.391 242 Y CB 0.622 39.163 38.460 0.134 0.000 1.293 242 Y HN -0.317 nan 8.280 nan 0.000 0.557 243 R N 1.304 121.919 120.500 0.191 0.000 2.888 243 R HA 0.233 4.575 4.340 0.003 0.000 0.266 243 R C 0.368 176.833 176.300 0.276 0.000 1.020 243 R CA -0.893 55.347 56.100 0.234 0.000 0.963 243 R CB 0.905 31.290 30.300 0.143 0.000 1.197 243 R HN 0.653 nan 8.270 nan 0.000 0.481 244 F N 2.624 122.671 119.950 0.161 0.000 2.120 244 F HA -0.248 4.281 4.527 0.003 0.000 0.300 244 F C 2.076 177.948 175.800 0.121 0.000 1.095 244 F CA 2.134 60.197 58.000 0.105 0.000 1.249 244 F CB 0.194 39.162 39.000 -0.054 0.000 0.995 244 F HN 0.578 nan 8.300 nan 0.000 0.480 245 E N -0.537 119.672 120.200 0.016 0.000 2.338 245 E HA -0.187 4.165 4.350 0.003 0.000 0.197 245 E C 1.444 177.920 176.600 -0.206 0.000 1.007 245 E CA 1.160 57.489 56.400 -0.118 0.000 0.849 245 E CB -0.930 28.771 29.700 0.002 0.000 0.774 245 E HN 0.473 nan 8.360 nan 0.000 0.506 246 D N 0.395 120.630 120.400 -0.273 0.000 2.309 246 D HA -0.044 4.597 4.640 0.003 0.000 0.212 246 D C 0.042 175.998 176.300 -0.573 0.000 0.968 246 D CA 0.622 54.362 54.000 -0.434 0.000 0.882 246 D CB -0.158 40.310 40.800 -0.554 0.000 0.918 246 D HN 0.147 nan 8.370 nan 0.000 0.503 247 F N 0.353 120.155 119.950 -0.247 0.000 2.399 247 F HA 0.425 4.953 4.527 0.003 0.000 0.328 247 F C 0.587 176.163 175.800 -0.373 0.000 1.084 247 F CA -0.927 56.876 58.000 -0.329 0.000 1.053 247 F CB 1.276 40.023 39.000 -0.422 0.000 1.209 247 F HN -0.362 nan 8.300 nan 0.000 0.502 248 E N 2.106 122.220 120.200 -0.143 0.000 2.343 248 E HA 0.410 4.762 4.350 0.003 0.000 0.288 248 E C -2.006 174.462 176.600 -0.220 0.000 0.907 248 E CA -0.332 55.958 56.400 -0.185 0.000 0.792 248 E CB 0.831 30.445 29.700 -0.144 0.000 1.275 248 E HN 0.380 nan 8.360 nan 0.000 0.402 249 I N 3.813 124.241 120.570 -0.236 0.000 2.336 249 I HA 0.379 4.550 4.170 0.003 0.000 0.292 249 I C 0.028 176.069 176.117 -0.126 0.000 0.991 249 I CA -0.620 60.527 61.300 -0.254 0.000 1.227 249 I CB 1.306 39.113 38.000 -0.323 0.000 1.366 249 I HN 0.593 nan 8.210 nan 0.000 0.466 250 E N 3.373 123.516 120.200 -0.095 0.000 2.207 250 E HA 0.456 4.807 4.350 0.003 0.000 0.270 250 E C 0.551 177.162 176.600 0.018 0.000 0.927 250 E CA -0.409 55.972 56.400 -0.031 0.000 0.799 250 E CB 1.955 31.634 29.700 -0.035 0.000 1.172 250 E HN 0.800 nan 8.360 nan 0.000 0.404 251 G N 2.461 111.285 108.800 0.040 0.000 2.246 251 G HA2 -0.312 3.649 3.960 0.003 0.000 0.273 251 G HA3 -0.312 3.649 3.960 0.003 0.000 0.273 251 G C -0.479 174.501 174.900 0.133 0.000 1.055 251 G CA 0.371 45.508 45.100 0.062 0.000 0.851 251 G HN 0.395 nan 8.290 nan 0.000 0.500 252 Y N 0.958 121.243 120.300 -0.026 0.000 2.518 252 Y HA 0.537 5.088 4.550 0.003 0.000 0.344 252 Y C -0.094 175.793 175.900 -0.023 0.000 0.982 252 Y CA -1.955 56.133 58.100 -0.021 0.000 1.234 252 Y CB 1.140 39.583 38.460 -0.028 0.000 1.114 252 Y HN 0.188 nan 8.280 nan 0.000 0.515 253 D N 8.521 128.777 120.400 -0.240 0.000 2.412 253 D HA 0.323 4.965 4.640 0.003 0.000 0.276 253 D C -2.972 173.105 176.300 -0.373 0.000 1.196 253 D CA -1.786 52.042 54.000 -0.285 0.000 0.905 253 D CB 0.964 41.678 40.800 -0.143 0.000 1.081 253 D HN 0.227 nan 8.370 nan 0.000 0.502 254 P HA 0.218 nan 4.420 nan 0.000 0.287 254 P C 0.051 177.221 177.300 -0.216 0.000 1.270 254 P CA -0.478 62.392 63.100 -0.383 0.000 0.844 254 P CB 1.351 32.736 31.700 -0.525 0.000 1.068 255 H N 0.695 119.711 119.070 -0.090 0.000 2.765 255 H HA 0.080 4.637 4.556 0.003 0.000 0.385 255 H C -1.746 173.560 175.328 -0.035 0.000 1.562 255 H CA -0.129 55.895 56.048 -0.041 0.000 1.473 255 H CB -0.868 28.892 29.762 -0.003 0.000 1.536 255 H HN 0.321 nan 8.280 nan 0.000 0.610 256 P HA 0.065 nan 4.420 nan 0.000 0.274 256 P C 0.080 177.431 177.300 0.085 0.000 1.231 256 P CA -0.132 63.016 63.100 0.079 0.000 0.790 256 P CB 0.387 32.132 31.700 0.074 0.000 0.951 257 G N 1.745 110.588 108.800 0.071 0.000 2.594 257 G HA2 0.427 4.389 3.960 0.003 0.000 0.243 257 G HA3 0.427 4.389 3.960 0.003 0.000 0.243 257 G C -0.624 174.335 174.900 0.099 0.000 1.229 257 G CA -0.377 44.774 45.100 0.084 0.000 0.843 257 G HN 0.417 nan 8.290 nan 0.000 0.578 258 I N 0.719 121.370 120.570 0.134 0.000 2.533 258 I HA 0.316 4.487 4.170 0.003 0.000 0.290 258 I C -0.466 175.768 176.117 0.195 0.000 1.056 258 I CA -1.087 60.320 61.300 0.178 0.000 1.057 258 I CB 2.357 40.535 38.000 0.297 0.000 1.240 258 I HN 0.158 nan 8.210 nan 0.000 0.423 259 K N 4.201 124.673 120.400 0.120 0.000 2.110 259 K HA 0.894 5.216 4.320 0.003 0.000 0.263 259 K C -0.721 175.905 176.600 0.044 0.000 0.975 259 K CA -0.572 55.769 56.287 0.091 0.000 0.895 259 K CB 2.274 34.803 32.500 0.048 0.000 1.060 259 K HN 0.786 nan 8.250 nan 0.000 0.448 260 A N 2.822 125.669 122.820 0.044 0.000 2.604 260 A HA 0.612 4.933 4.320 0.003 0.000 0.295 260 A C -2.770 174.871 177.584 0.096 0.000 1.067 260 A CA -1.286 50.746 52.037 -0.008 0.000 0.683 260 A CB 1.067 19.858 19.000 -0.349 0.000 1.281 260 A HN 0.423 nan 8.150 nan 0.000 0.407 261 P HA 0.396 nan 4.420 nan 0.000 0.271 261 P C -0.788 176.594 177.300 0.136 0.000 1.218 261 P CA -0.212 62.944 63.100 0.093 0.000 0.780 261 P CB 0.787 32.501 31.700 0.023 0.000 0.901 262 V N 2.111 122.042 119.914 0.027 0.000 2.333 262 V HA 0.443 4.565 4.120 0.003 0.000 0.274 262 V C 0.549 176.595 176.094 -0.081 0.000 1.028 262 V CA -1.021 61.289 62.300 0.017 0.000 0.851 262 V CB 0.552 32.392 31.823 0.027 0.000 1.000 262 V HN 0.694 nan 8.190 nan 0.000 0.456 263 A N 7.003 129.684 122.820 -0.231 0.000 2.484 263 A HA 0.510 4.832 4.320 0.003 0.000 0.268 263 A C 0.129 177.700 177.584 -0.021 0.000 1.114 263 A CA 0.074 51.929 52.037 -0.303 0.000 0.780 263 A CB -0.289 18.201 19.000 -0.851 0.000 1.061 263 A HN 0.782 nan 8.150 nan 0.000 0.505 264 I N 0.000 120.565 120.570 -0.008 0.000 2.984 264 I HA 0.000 4.172 4.170 0.003 0.000 0.288 264 I CA 0.000 61.346 61.300 0.077 0.000 1.566 264 I CB 0.000 37.900 38.000 -0.167 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494