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 2cvd_1_C DATA FIRST_RESID 2 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAEKKQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGMSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.045 177.300 -0.425 0.000 1.155 2 P CA 0.000 62.910 63.100 -0.317 0.000 0.800 2 P CB 0.000 31.451 31.700 -0.415 0.000 0.726 3 N N -0.127 118.377 118.700 -0.326 0.000 2.434 3 N HA 0.429 5.007 4.740 -0.270 0.000 0.272 3 N C -1.150 174.218 175.510 -0.237 0.000 1.040 3 N CA 0.101 53.024 53.050 -0.211 0.000 0.956 3 N CB 0.325 38.753 38.487 -0.099 0.000 1.108 3 N HN 0.279 nan 8.380 nan 0.000 0.481 4 Y N 0.707 121.020 120.300 0.022 0.000 2.352 4 Y HA 0.386 4.761 4.550 -0.292 0.000 0.339 4 Y C 0.386 176.325 175.900 0.064 0.000 0.992 4 Y CA -0.823 57.309 58.100 0.054 0.000 1.100 4 Y CB 1.833 40.295 38.460 0.002 0.000 1.192 4 Y HN 0.213 nan 8.280 nan 0.000 0.458 5 K N 4.342 124.908 120.400 0.276 0.000 2.579 5 K HA 0.418 4.576 4.320 -0.270 0.000 0.250 5 K C -2.079 174.676 176.600 0.259 0.000 0.952 5 K CA -0.831 55.586 56.287 0.217 0.000 0.857 5 K CB 1.103 33.675 32.500 0.119 0.000 1.123 5 K HN 0.638 nan 8.250 nan 0.000 0.433 6 L N 3.605 125.020 121.223 0.320 0.000 2.275 6 L HA 0.443 4.621 4.340 -0.270 0.000 0.288 6 L C -1.013 176.024 176.870 0.279 0.000 1.046 6 L CA 0.480 55.494 54.840 0.289 0.000 0.805 6 L CB 1.652 43.912 42.059 0.336 0.000 1.193 6 L HN 0.569 nan 8.230 nan 0.000 0.426 7 T N 5.329 120.014 114.554 0.220 0.000 2.792 7 T HA 0.573 4.761 4.350 -0.270 0.000 0.280 7 T C -1.470 173.292 174.700 0.103 0.000 0.990 7 T CA -0.141 62.066 62.100 0.178 0.000 0.960 7 T CB 0.769 69.767 68.868 0.216 0.000 0.939 7 T HN 0.541 nan 8.240 nan 0.000 0.439 8 Y N 1.783 121.966 120.300 -0.194 0.000 2.788 8 Y HA 0.527 4.911 4.550 -0.277 0.000 0.335 8 Y C -1.495 174.189 175.900 -0.360 0.000 1.287 8 Y CA -2.158 55.734 58.100 -0.347 0.000 1.068 8 Y CB 0.781 39.150 38.460 -0.152 0.000 1.340 8 Y HN 0.609 nan 8.280 nan 0.000 0.449 9 F N 1.503 120.940 119.950 -0.855 0.000 2.426 9 F HA 0.150 4.516 4.527 -0.269 0.000 0.309 9 F C 0.884 176.541 175.800 -0.238 0.000 1.246 9 F CA -0.138 57.516 58.000 -0.576 0.000 1.229 9 F CB 0.301 38.855 39.000 -0.743 0.000 1.255 9 F HN 0.473 nan 8.300 nan 0.000 0.558 10 N N 2.827 121.574 118.700 0.079 0.000 2.895 10 N HA 0.241 4.819 4.740 -0.270 0.000 0.277 10 N C -1.305 174.255 175.510 0.083 0.000 1.185 10 N CA -0.032 53.068 53.050 0.083 0.000 1.106 10 N CB -0.432 38.084 38.487 0.048 0.000 1.422 10 N HN 0.575 nan 8.380 nan 0.000 0.521 11 M N -0.747 118.951 119.600 0.164 0.000 2.790 11 M HA 0.390 4.708 4.480 -0.270 0.000 0.272 11 M C -0.105 176.369 176.300 0.290 0.000 1.168 11 M CA -0.960 54.440 55.300 0.167 0.000 0.829 11 M CB 1.614 34.269 32.600 0.091 0.000 1.675 11 M HN -0.136 nan 8.290 nan 0.000 0.505 12 R N 0.939 121.569 120.500 0.216 0.000 2.060 12 R HA 0.248 4.426 4.340 -0.270 0.000 0.225 12 R C 1.377 177.792 176.300 0.192 0.000 1.155 12 R CA 1.796 58.020 56.100 0.207 0.000 0.930 12 R CB -0.869 29.514 30.300 0.139 0.000 0.829 12 R HN 1.035 nan 8.270 nan 0.000 0.433 13 G N 1.033 109.936 108.800 0.172 0.000 2.632 13 G HA2 -0.405 3.393 3.960 -0.270 0.000 0.322 13 G HA3 -0.405 3.393 3.960 -0.270 0.000 0.322 13 G C 0.527 175.415 174.900 -0.019 0.000 1.326 13 G CA 0.937 46.130 45.100 0.155 0.000 0.986 13 G HN 0.421 nan 8.290 nan 0.000 0.541 14 R N 0.728 121.143 120.500 -0.141 0.000 2.307 14 R HA 0.281 4.459 4.340 -0.270 0.000 0.199 14 R C 2.747 178.773 176.300 -0.457 0.000 1.000 14 R CA 1.028 56.988 56.100 -0.234 0.000 1.023 14 R CB -0.204 30.014 30.300 -0.136 0.000 0.908 14 R HN 0.527 nan 8.270 nan 0.000 0.473 15 A N 0.540 122.879 122.820 -0.801 0.000 2.081 15 A HA -0.051 4.107 4.320 -0.270 0.000 0.214 15 A C 1.813 179.265 177.584 -0.219 0.000 1.158 15 A CA 0.420 52.122 52.037 -0.558 0.000 0.724 15 A CB 0.082 18.700 19.000 -0.636 0.000 0.826 15 A HN 0.095 nan 8.150 nan 0.000 0.463 16 E N 0.241 120.371 120.200 -0.118 0.000 2.130 16 E HA -0.209 3.979 4.350 -0.270 0.000 0.196 16 E C 1.569 178.092 176.600 -0.129 0.000 0.998 16 E CA 1.348 57.737 56.400 -0.018 0.000 0.806 16 E CB -0.358 29.336 29.700 -0.010 0.000 0.738 16 E HN 0.525 nan 8.360 nan 0.000 0.459 17 I N 0.088 120.587 120.570 -0.118 0.000 2.286 17 I HA -0.196 3.812 4.170 -0.270 0.000 0.248 17 I C 1.869 177.906 176.117 -0.134 0.000 1.115 17 I CA 1.236 62.497 61.300 -0.066 0.000 1.392 17 I CB -0.151 37.898 38.000 0.081 0.000 1.065 17 I HN 0.189 nan 8.210 nan 0.000 0.418 18 I N 0.066 120.490 120.570 -0.244 0.000 2.252 18 I HA -0.245 3.763 4.170 -0.270 0.000 0.245 18 I C 2.544 178.373 176.117 -0.479 0.000 1.102 18 I CA 1.058 62.091 61.300 -0.445 0.000 1.385 18 I CB -0.474 37.266 38.000 -0.432 0.000 1.064 18 I HN 0.140 nan 8.210 nan 0.000 0.414 19 R N -0.327 120.007 120.500 -0.277 0.000 2.096 19 R HA -0.179 3.999 4.340 -0.270 0.000 0.235 19 R C 2.319 178.400 176.300 -0.364 0.000 1.127 19 R CA 1.395 57.290 56.100 -0.341 0.000 0.968 19 R CB -0.473 29.682 30.300 -0.241 0.000 0.861 19 R HN 0.286 nan 8.270 nan 0.000 0.440 20 Y N 1.031 121.106 120.300 -0.374 0.000 2.200 20 Y HA -0.117 4.268 4.550 -0.275 0.000 0.290 20 Y C 2.175 177.965 175.900 -0.183 0.000 1.137 20 Y CA 0.649 58.546 58.100 -0.338 0.000 1.163 20 Y CB -0.359 37.892 38.460 -0.349 0.000 0.988 20 Y HN -0.033 nan 8.280 nan 0.000 0.518 21 I N -1.533 119.058 120.570 0.035 0.000 2.179 21 I HA -0.338 3.670 4.170 -0.270 0.000 0.242 21 I C 2.108 178.189 176.117 -0.059 0.000 1.088 21 I CA 1.395 62.701 61.300 0.010 0.000 1.357 21 I CB -0.572 37.262 38.000 -0.278 0.000 1.051 21 I HN 0.079 nan 8.210 nan 0.000 0.409 22 F N 0.742 120.544 119.950 -0.248 0.000 2.126 22 F HA -0.281 4.126 4.527 -0.200 0.000 0.299 22 F C 2.655 178.387 175.800 -0.113 0.000 1.096 22 F CA 0.896 58.730 58.000 -0.277 0.000 1.255 22 F CB -0.366 38.278 39.000 -0.593 0.000 0.997 22 F HN 0.052 nan 8.300 nan 0.000 0.479 23 A N -0.460 122.386 122.820 0.044 0.000 1.858 23 A HA -0.291 3.867 4.320 -0.270 0.000 0.216 23 A C 1.927 179.569 177.584 0.097 0.000 1.190 23 A CA 1.672 53.726 52.037 0.028 0.000 0.617 23 A CB -1.479 17.460 19.000 -0.101 0.000 0.827 23 A HN 0.521 nan 8.150 nan 0.000 0.443 24 Y N 0.446 120.760 120.300 0.024 0.000 2.181 24 Y HA -0.106 4.280 4.550 -0.273 0.000 0.288 24 Y C 1.772 177.721 175.900 0.082 0.000 1.146 24 Y CA 1.866 60.025 58.100 0.098 0.000 1.164 24 Y CB -0.145 38.484 38.460 0.281 0.000 0.982 24 Y HN 0.201 nan 8.280 nan 0.000 0.515 25 L N 0.089 121.415 121.223 0.170 0.000 2.599 25 L HA -0.016 4.162 4.340 -0.270 0.000 0.230 25 L C 0.432 177.321 176.870 0.031 0.000 1.141 25 L CA 0.922 55.806 54.840 0.073 0.000 0.877 25 L CB -0.422 41.706 42.059 0.114 0.000 1.009 25 L HN 0.179 nan 8.230 nan 0.000 0.447 26 D N 1.180 121.604 120.400 0.039 0.000 2.699 26 D HA -0.214 4.264 4.640 -0.270 0.000 0.239 26 D C -0.365 175.977 176.300 0.069 0.000 1.136 26 D CA 0.586 54.609 54.000 0.039 0.000 0.668 26 D CB -1.033 39.764 40.800 -0.004 0.000 1.060 26 D HN 0.239 nan 8.370 nan 0.000 0.429 27 I N 1.267 121.907 120.570 0.117 0.000 2.404 27 I HA 0.185 4.193 4.170 -0.270 0.000 0.293 27 I C 0.785 176.938 176.117 0.061 0.000 0.992 27 I CA -0.987 60.386 61.300 0.121 0.000 1.149 27 I CB 1.528 39.660 38.000 0.219 0.000 1.315 27 I HN -0.091 nan 8.210 nan 0.000 0.446 28 Q N 5.954 125.780 119.800 0.043 0.000 2.340 28 Q HA 0.363 4.541 4.340 -0.270 0.000 0.249 28 Q C -1.067 174.917 176.000 -0.027 0.000 0.957 28 Q CA -0.024 55.777 55.803 -0.004 0.000 0.882 28 Q CB 1.636 30.368 28.738 -0.010 0.000 1.235 28 Q HN 0.627 nan 8.270 nan 0.000 0.439 29 Y N -2.820 117.295 120.300 -0.308 0.000 2.677 29 Y HA 0.382 4.934 4.550 0.003 0.000 0.334 29 Y C -1.035 174.765 175.900 -0.168 0.000 1.196 29 Y CA -1.235 56.660 58.100 -0.342 0.000 1.059 29 Y CB 1.210 39.098 38.460 -0.953 0.000 1.315 29 Y HN 0.538 nan 8.280 nan 0.000 0.455 30 E N 1.844 122.001 120.200 -0.071 0.000 2.089 30 E HA 0.112 4.301 4.350 -0.270 0.000 0.284 30 E C -1.279 175.325 176.600 0.005 0.000 1.023 30 E CA -0.540 55.804 56.400 -0.094 0.000 0.819 30 E CB 0.612 30.314 29.700 0.004 0.000 1.076 30 E HN 0.639 nan 8.360 nan 0.000 0.396 31 D N 4.066 124.373 120.400 -0.154 0.000 2.517 31 D HA -0.016 4.462 4.640 -0.270 0.000 0.220 31 D C -0.843 175.578 176.300 0.202 0.000 1.158 31 D CA -0.110 53.953 54.000 0.104 0.000 0.992 31 D CB -0.154 40.656 40.800 0.017 0.000 1.058 31 D HN 0.500 nan 8.370 nan 0.000 0.516 32 H N 4.127 123.273 119.070 0.128 0.000 2.934 32 H HA 0.241 4.629 4.556 -0.281 0.000 0.273 32 H C -0.279 175.118 175.328 0.115 0.000 1.121 32 H CA -0.494 55.615 56.048 0.102 0.000 1.451 32 H CB 0.396 30.215 29.762 0.094 0.000 1.469 32 H HN 0.187 nan 8.280 nan 0.000 0.476 33 R N 6.515 126.997 120.500 -0.029 0.000 2.265 33 R HA 0.260 4.438 4.340 -0.270 0.000 0.328 33 R C -0.042 176.142 176.300 -0.192 0.000 0.969 33 R CA -0.652 55.404 56.100 -0.073 0.000 0.832 33 R CB 1.200 31.535 30.300 0.058 0.000 1.139 33 R HN 0.576 nan 8.270 nan 0.000 0.457 34 I N -1.163 119.254 120.570 -0.255 0.000 2.488 34 I HA 0.411 4.420 4.170 -0.270 0.000 0.299 34 I C 0.095 176.233 176.117 0.035 0.000 0.984 34 I CA -0.916 60.291 61.300 -0.154 0.000 1.250 34 I CB 1.393 39.290 38.000 -0.171 0.000 1.389 34 I HN 0.266 nan 8.210 nan 0.000 0.488 35 E N 3.433 123.672 120.200 0.066 0.000 2.373 35 E HA 0.030 4.218 4.350 -0.270 0.000 0.263 35 E C 0.433 177.127 176.600 0.157 0.000 1.073 35 E CA -0.197 56.255 56.400 0.086 0.000 0.894 35 E CB 1.211 30.948 29.700 0.061 0.000 1.008 35 E HN 0.704 nan 8.360 nan 0.000 0.420 36 Q N 2.158 122.020 119.800 0.103 0.000 2.112 36 Q HA -0.201 3.977 4.340 -0.270 0.000 0.206 36 Q C 1.729 177.852 176.000 0.205 0.000 0.987 36 Q CA 2.370 58.249 55.803 0.127 0.000 0.858 36 Q CB -0.362 28.355 28.738 -0.035 0.000 0.905 36 Q HN 0.656 nan 8.270 nan 0.000 0.420 37 A N -0.010 122.887 122.820 0.129 0.000 2.070 37 A HA -0.145 4.013 4.320 -0.270 0.000 0.220 37 A C 1.386 179.050 177.584 0.134 0.000 1.159 37 A CA 1.665 53.770 52.037 0.113 0.000 0.656 37 A CB -0.298 18.744 19.000 0.070 0.000 0.800 37 A HN 0.380 nan 8.150 nan 0.000 0.453 38 D N -1.915 118.586 120.400 0.167 0.000 2.339 38 D HA -0.040 4.438 4.640 -0.270 0.000 0.217 38 D C 1.375 177.821 176.300 0.243 0.000 1.050 38 D CA -0.121 53.977 54.000 0.163 0.000 0.856 38 D CB -0.239 40.644 40.800 0.139 0.000 0.922 38 D HN 0.817 nan 8.370 nan 0.000 0.518 39 W N 2.074 123.419 121.300 0.076 0.000 2.407 39 W HA -0.076 4.423 4.660 -0.270 0.000 0.305 39 W C -1.295 175.257 176.519 0.054 0.000 1.196 39 W CA 0.415 57.804 57.345 0.074 0.000 1.311 39 W CB -0.758 28.829 29.460 0.212 0.000 1.135 39 W HN -0.042 nan 8.180 nan 0.000 0.514 40 P HA -0.240 nan 4.420 nan 0.000 0.216 40 P C 0.926 178.058 177.300 -0.281 0.000 1.157 40 P CA 2.554 65.457 63.100 -0.330 0.000 0.880 40 P CB -0.383 31.242 31.700 -0.125 0.000 0.791 41 E N -1.477 118.647 120.200 -0.127 0.000 2.418 41 E HA -0.054 4.134 4.350 -0.270 0.000 0.197 41 E C 1.816 178.363 176.600 -0.089 0.000 1.026 41 E CA 0.502 56.849 56.400 -0.089 0.000 0.862 41 E CB -0.302 29.384 29.700 -0.024 0.000 0.799 41 E HN 0.321 nan 8.360 nan 0.000 0.518 42 I N 0.585 121.097 120.570 -0.097 0.000 2.628 42 I HA -0.140 3.868 4.170 -0.270 0.000 0.255 42 I C 2.433 178.432 176.117 -0.197 0.000 1.119 42 I CA 0.423 61.707 61.300 -0.026 0.000 1.448 42 I CB -0.029 38.088 38.000 0.195 0.000 1.133 42 I HN -0.053 nan 8.210 nan 0.000 0.438 43 K N 1.476 121.479 120.400 -0.662 0.000 2.074 43 K HA -0.232 3.926 4.320 -0.270 0.000 0.209 43 K C 2.183 178.553 176.600 -0.382 0.000 1.048 43 K CA 2.170 57.919 56.287 -0.896 0.000 0.926 43 K CB -0.103 31.472 32.500 -1.542 0.000 0.713 43 K HN 0.364 nan 8.250 nan 0.000 0.444 44 S N -0.423 115.095 115.700 -0.303 0.000 2.500 44 S HA -0.108 4.200 4.470 -0.270 0.000 0.239 44 S C 1.713 176.237 174.600 -0.128 0.000 0.989 44 S CA 1.423 59.512 58.200 -0.184 0.000 0.951 44 S CB -0.515 62.595 63.200 -0.149 0.000 0.759 44 S HN 0.546 nan 8.310 nan 0.000 0.523 45 T N -0.720 113.768 114.554 -0.109 0.000 3.060 45 T HA 0.403 4.591 4.350 -0.270 0.000 0.249 45 T C 0.378 175.044 174.700 -0.057 0.000 1.079 45 T CA -0.465 61.594 62.100 -0.067 0.000 1.013 45 T CB -0.443 68.405 68.868 -0.034 0.000 0.975 45 T HN 0.344 nan 8.240 nan 0.000 0.518 46 L N 1.681 122.868 121.223 -0.061 0.000 2.289 46 L HA 0.390 4.568 4.340 -0.270 0.000 0.285 46 L C -1.427 175.370 176.870 -0.122 0.000 1.049 46 L CA -2.428 52.389 54.840 -0.039 0.000 0.804 46 L CB 1.374 43.465 42.059 0.052 0.000 1.195 46 L HN -0.127 nan 8.230 nan 0.000 0.428 47 P HA -0.170 nan 4.420 nan 0.000 0.217 47 P C 0.644 177.512 177.300 -0.721 0.000 1.151 47 P CA 1.752 64.577 63.100 -0.458 0.000 0.849 47 P CB 0.127 31.543 31.700 -0.473 0.000 0.787 48 F N -3.328 116.539 119.950 -0.138 0.000 2.688 48 F HA 0.403 4.767 4.527 -0.272 0.000 0.310 48 F C 1.498 177.305 175.800 0.011 0.000 1.098 48 F CA 0.097 58.050 58.000 -0.077 0.000 1.228 48 F CB -0.164 38.761 39.000 -0.126 0.000 1.042 48 F HN -0.127 nan 8.300 nan 0.000 0.557 49 G N 1.249 110.118 108.800 0.115 0.000 2.283 49 G HA2 -0.270 3.528 3.960 -0.270 0.000 0.280 49 G HA3 -0.270 3.528 3.960 -0.270 0.000 0.280 49 G C 0.060 175.185 174.900 0.375 0.000 1.029 49 G CA 0.252 45.439 45.100 0.145 0.000 0.840 49 G HN 0.152 nan 8.290 nan 0.000 0.505 50 K N -0.444 120.195 120.400 0.399 0.000 2.443 50 K HA 0.768 4.926 4.320 -0.270 0.000 0.251 50 K C 0.466 177.232 176.600 0.276 0.000 0.972 50 K CA -0.813 55.707 56.287 0.389 0.000 0.833 50 K CB 2.232 34.895 32.500 0.272 0.000 1.317 50 K HN 0.499 nan 8.250 nan 0.000 0.441 51 I N -1.414 119.189 120.570 0.054 0.000 3.002 51 I HA 0.595 4.603 4.170 -0.270 0.000 0.310 51 I C -2.347 173.840 176.117 0.116 0.000 1.087 51 I CA -2.572 58.724 61.300 -0.007 0.000 1.017 51 I CB 2.011 39.798 38.000 -0.354 0.000 1.226 51 I HN 0.282 nan 8.210 nan 0.000 0.443 52 P HA 0.343 nan 4.420 nan 0.000 0.272 52 P C -0.913 176.425 177.300 0.063 0.000 1.230 52 P CA 0.005 63.132 63.100 0.044 0.000 0.788 52 P CB 1.261 32.856 31.700 -0.175 0.000 0.949 53 I N -1.565 119.059 120.570 0.088 0.000 2.828 53 I HA 0.655 4.663 4.170 -0.270 0.000 0.302 53 I C -1.429 174.754 176.117 0.109 0.000 1.101 53 I CA -1.586 59.784 61.300 0.117 0.000 1.031 53 I CB 2.301 40.392 38.000 0.152 0.000 1.231 53 I HN 0.112 nan 8.210 nan 0.000 0.427 54 L N 3.355 124.639 121.223 0.103 0.000 2.404 54 L HA 0.489 4.667 4.340 -0.270 0.000 0.272 54 L C -0.537 176.418 176.870 0.143 0.000 0.980 54 L CA -0.014 54.909 54.840 0.138 0.000 0.836 54 L CB 1.699 43.826 42.059 0.113 0.000 1.238 54 L HN 0.813 nan 8.230 nan 0.000 0.408 55 E N 3.901 124.200 120.200 0.164 0.000 2.229 55 E HA 0.497 4.685 4.350 -0.270 0.000 0.283 55 E C -1.518 175.169 176.600 0.145 0.000 1.030 55 E CA -0.542 55.930 56.400 0.121 0.000 0.836 55 E CB 1.198 30.956 29.700 0.096 0.000 1.068 55 E HN 0.527 nan 8.360 nan 0.000 0.401 56 V N 5.232 125.197 119.914 0.085 0.000 2.349 56 V HA 0.105 4.063 4.120 -0.270 0.000 0.284 56 V C -0.577 175.496 176.094 -0.035 0.000 1.014 56 V CA -0.760 61.561 62.300 0.035 0.000 0.826 56 V CB 1.333 33.206 31.823 0.083 0.000 1.009 56 V HN 0.873 nan 8.190 nan 0.000 0.431 57 D N 4.618 124.970 120.400 -0.080 0.000 2.686 57 D HA -0.190 4.288 4.640 -0.270 0.000 0.235 57 D C 1.377 177.659 176.300 -0.029 0.000 1.160 57 D CA 1.956 55.918 54.000 -0.064 0.000 0.645 57 D CB -0.979 39.779 40.800 -0.071 0.000 1.039 57 D HN 1.355 nan 8.370 nan 0.000 0.423 58 G N -1.658 107.133 108.800 -0.014 0.000 2.225 58 G HA2 -0.314 3.484 3.960 -0.270 0.000 0.254 58 G HA3 -0.314 3.484 3.960 -0.270 0.000 0.254 58 G C 0.337 175.239 174.900 0.004 0.000 0.988 58 G CA 0.372 45.470 45.100 -0.004 0.000 0.625 58 G HN 0.501 nan 8.290 nan 0.000 0.527 59 L N 1.546 122.771 121.223 0.004 0.000 2.317 59 L HA 0.583 4.761 4.340 -0.270 0.000 0.281 59 L C 0.177 177.059 176.870 0.020 0.000 1.024 59 L CA -0.769 54.075 54.840 0.007 0.000 0.810 59 L CB 1.941 43.996 42.059 -0.007 0.000 1.240 59 L HN 0.052 nan 8.230 nan 0.000 0.427 60 T N 4.172 118.747 114.554 0.034 0.000 2.806 60 T HA 0.559 4.747 4.350 -0.270 0.000 0.290 60 T C -0.038 174.706 174.700 0.073 0.000 0.966 60 T CA -0.363 61.773 62.100 0.061 0.000 1.060 60 T CB 0.910 69.823 68.868 0.074 0.000 0.927 60 T HN 0.271 nan 8.240 nan 0.000 0.485 61 L N 3.819 125.081 121.223 0.064 0.000 2.334 61 L HA 0.668 4.846 4.340 -0.270 0.000 0.273 61 L C 0.214 177.166 176.870 0.137 0.000 1.013 61 L CA -1.106 53.760 54.840 0.043 0.000 0.816 61 L CB 1.491 43.490 42.059 -0.100 0.000 1.278 61 L HN 0.877 nan 8.230 nan 0.000 0.431 62 H N -0.119 118.950 119.070 -0.003 0.000 2.908 62 H HA 0.593 4.986 4.556 -0.272 0.000 0.350 62 H C -1.417 173.892 175.328 -0.032 0.000 1.217 62 H CA -0.910 55.147 56.048 0.016 0.000 1.168 62 H CB 1.365 31.179 29.762 0.086 0.000 1.891 62 H HN 0.365 nan 8.280 nan 0.000 0.566 63 Q N 0.493 120.251 119.800 -0.071 0.000 2.584 63 Q HA -0.156 4.022 4.340 -0.270 0.000 0.235 63 Q C 1.085 177.004 176.000 -0.135 0.000 1.360 63 Q CA 0.672 56.392 55.803 -0.139 0.000 0.626 63 Q CB -1.079 27.482 28.738 -0.295 0.000 0.753 63 Q HN 1.112 nan 8.270 nan 0.000 0.316 64 S N 1.756 117.394 115.700 -0.103 0.000 2.372 64 S HA -0.202 4.106 4.470 -0.270 0.000 0.227 64 S C 1.665 176.160 174.600 -0.176 0.000 1.044 64 S CA 1.763 59.876 58.200 -0.145 0.000 1.050 64 S CB -0.117 63.002 63.200 -0.135 0.000 0.901 64 S HN 0.627 nan 8.310 nan 0.000 0.447 65 L N 1.106 122.250 121.223 -0.133 0.000 2.179 65 L HA 0.113 4.291 4.340 -0.270 0.000 0.208 65 L C 3.181 179.973 176.870 -0.130 0.000 1.096 65 L CA 0.844 55.626 54.840 -0.097 0.000 0.779 65 L CB -0.901 41.149 42.059 -0.014 0.000 0.922 65 L HN 0.478 nan 8.230 nan 0.000 0.443 66 A N 0.802 123.537 122.820 -0.141 0.000 1.873 66 A HA -0.153 4.005 4.320 -0.270 0.000 0.215 66 A C 2.213 179.693 177.584 -0.173 0.000 1.186 66 A CA 1.378 53.327 52.037 -0.147 0.000 0.616 66 A CB -0.547 18.337 19.000 -0.194 0.000 0.823 66 A HN 0.311 nan 8.150 nan 0.000 0.442 67 I N -0.207 120.242 120.570 -0.202 0.000 2.226 67 I HA -0.274 3.734 4.170 -0.270 0.000 0.245 67 I C 2.984 178.921 176.117 -0.300 0.000 1.100 67 I CA 1.038 62.223 61.300 -0.192 0.000 1.374 67 I CB -0.388 37.496 38.000 -0.193 0.000 1.057 67 I HN 0.355 nan 8.210 nan 0.000 0.413 68 A N 0.778 123.320 122.820 -0.465 0.000 1.908 68 A HA -0.265 3.893 4.320 -0.270 0.000 0.218 68 A C 2.446 179.407 177.584 -1.039 0.000 1.181 68 A CA 1.923 53.487 52.037 -0.788 0.000 0.627 68 A CB -0.683 17.770 19.000 -0.913 0.000 0.818 68 A HN 0.353 nan 8.150 nan 0.000 0.445 69 R N -2.003 117.985 120.500 -0.854 0.000 2.081 69 R HA -0.193 3.985 4.340 -0.270 0.000 0.235 69 R C 2.106 178.200 176.300 -0.342 0.000 1.131 69 R CA 1.897 57.650 56.100 -0.579 0.000 0.960 69 R CB -0.527 29.684 30.300 -0.147 0.000 0.856 69 R HN 0.635 nan 8.270 nan 0.000 0.436 70 Y N 1.109 121.210 120.300 -0.331 0.000 2.128 70 Y HA -0.203 4.182 4.550 -0.276 0.000 0.284 70 Y C 1.739 177.494 175.900 -0.242 0.000 1.154 70 Y CA 1.771 59.738 58.100 -0.222 0.000 1.149 70 Y CB -0.280 38.078 38.460 -0.169 0.000 0.976 70 Y HN 0.052 nan 8.280 nan 0.000 0.505 71 L N -0.244 120.726 121.223 -0.423 0.000 2.201 71 L HA -0.143 4.035 4.340 -0.270 0.000 0.212 71 L C 2.248 178.842 176.870 -0.459 0.000 1.105 71 L CA 1.714 56.247 54.840 -0.511 0.000 0.775 71 L CB -0.772 40.937 42.059 -0.584 0.000 0.913 71 L HN 0.417 nan 8.230 nan 0.000 0.440 72 T N -4.291 109.969 114.554 -0.489 0.000 3.081 72 T HA 0.054 4.242 4.350 -0.270 0.000 0.250 72 T C 0.808 175.357 174.700 -0.251 0.000 1.100 72 T CA -0.309 61.563 62.100 -0.380 0.000 1.038 72 T CB -0.082 68.474 68.868 -0.520 0.000 0.962 72 T HN 0.078 nan 8.240 nan 0.000 0.516 73 K N 2.630 122.869 120.400 -0.268 0.000 2.451 73 K HA 0.104 4.262 4.320 -0.270 0.000 0.280 73 K C 0.098 176.610 176.600 -0.146 0.000 1.020 73 K CA 0.012 56.192 56.287 -0.179 0.000 1.008 73 K CB 0.142 32.530 32.500 -0.187 0.000 0.917 73 K HN 0.191 nan 8.250 nan 0.000 0.478 74 N N 0.316 118.962 118.700 -0.089 0.000 2.782 74 N HA -0.161 4.417 4.740 -0.270 0.000 0.251 74 N C -0.293 175.185 175.510 -0.054 0.000 1.101 74 N CA 1.672 54.684 53.050 -0.064 0.000 0.764 74 N CB -1.487 36.960 38.487 -0.065 0.000 1.122 74 N HN 0.858 nan 8.380 nan 0.000 0.561 75 T N -3.212 111.306 114.554 -0.059 0.000 2.926 75 T HA 0.408 4.596 4.350 -0.270 0.000 0.289 75 T C 0.814 175.501 174.700 -0.021 0.000 1.054 75 T CA -0.357 61.724 62.100 -0.032 0.000 1.015 75 T CB 2.076 70.921 68.868 -0.037 0.000 1.167 75 T HN 0.046 nan 8.240 nan 0.000 0.526 76 D N 0.273 120.679 120.400 0.010 0.000 2.363 76 D HA -0.016 4.462 4.640 -0.270 0.000 0.226 76 D C 1.345 177.600 176.300 -0.075 0.000 1.020 76 D CA 0.162 54.157 54.000 -0.009 0.000 0.892 76 D CB -0.074 40.745 40.800 0.032 0.000 0.900 76 D HN 0.492 nan 8.370 nan 0.000 0.531 77 L N -0.010 121.156 121.223 -0.096 0.000 2.554 77 L HA 0.205 4.383 4.340 -0.270 0.000 0.225 77 L C 2.523 179.389 176.870 -0.008 0.000 1.104 77 L CA 0.362 55.088 54.840 -0.190 0.000 0.866 77 L CB 0.073 41.965 42.059 -0.279 0.000 1.047 77 L HN 0.011 nan 8.230 nan 0.000 0.468 78 A N 0.209 123.039 122.820 0.016 0.000 1.968 78 A HA 0.343 4.501 4.320 -0.270 0.000 0.217 78 A C 1.180 178.806 177.584 0.069 0.000 1.169 78 A CA 1.085 53.186 52.037 0.107 0.000 0.638 78 A CB -0.239 18.778 19.000 0.029 0.000 0.812 78 A HN 0.413 nan 8.150 nan 0.000 0.446 79 G N -1.476 107.324 108.800 -0.001 0.000 2.653 79 G HA2 0.005 3.803 3.960 -0.270 0.000 0.656 79 G HA3 0.005 3.803 3.960 -0.270 0.000 0.656 79 G C -0.296 174.598 174.900 -0.009 0.000 1.419 79 G CA -0.135 44.957 45.100 -0.013 0.000 0.862 79 G HN 0.092 nan 8.290 nan 0.000 0.639 80 N N -0.496 118.199 118.700 -0.010 0.000 2.463 80 N HA 0.061 4.639 4.740 -0.270 0.000 0.181 80 N C 1.247 176.759 175.510 0.003 0.000 1.078 80 N CA 1.482 54.529 53.050 -0.005 0.000 0.902 80 N CB 0.517 39.000 38.487 -0.005 0.000 0.970 80 N HN 1.155 nan 8.380 nan 0.000 0.451 81 T N -3.451 111.109 114.554 0.009 0.000 2.841 81 T HA 0.333 4.521 4.350 -0.270 0.000 0.296 81 T C 0.743 175.446 174.700 0.005 0.000 1.166 81 T CA -0.759 61.346 62.100 0.009 0.000 1.007 81 T CB 2.241 71.120 68.868 0.018 0.000 1.253 81 T HN -0.169 nan 8.240 nan 0.000 0.511 82 E N 0.152 120.351 120.200 -0.003 0.000 2.077 82 E HA -0.119 4.069 4.350 -0.270 0.000 0.193 82 E C 1.837 178.417 176.600 -0.033 0.000 0.989 82 E CA 1.198 57.590 56.400 -0.015 0.000 0.800 82 E CB -0.166 29.524 29.700 -0.016 0.000 0.746 82 E HN 0.585 nan 8.360 nan 0.000 0.452 83 M N 0.498 120.080 119.600 -0.029 0.000 2.175 83 M HA -0.149 4.169 4.480 -0.270 0.000 0.264 83 M C 1.919 178.184 176.300 -0.058 0.000 1.063 83 M CA 1.310 56.565 55.300 -0.076 0.000 1.119 83 M CB 0.084 32.672 32.600 -0.020 0.000 1.377 83 M HN 0.044 nan 8.290 nan 0.000 0.415 84 E N -0.305 119.931 120.200 0.061 0.000 2.150 84 E HA -0.225 3.963 4.350 -0.270 0.000 0.193 84 E C 1.939 178.569 176.600 0.051 0.000 0.985 84 E CA 0.969 57.447 56.400 0.130 0.000 0.814 84 E CB -0.102 29.650 29.700 0.086 0.000 0.752 84 E HN 0.622 nan 8.360 nan 0.000 0.466 85 Q N -0.012 119.789 119.800 0.003 0.000 2.167 85 Q HA -0.156 4.022 4.340 -0.270 0.000 0.202 85 Q C 2.379 178.355 176.000 -0.041 0.000 0.970 85 Q CA 1.076 56.876 55.803 -0.005 0.000 0.855 85 Q CB -0.217 28.525 28.738 0.006 0.000 0.911 85 Q HN 0.319 nan 8.270 nan 0.000 0.438 86 C N 0.335 119.577 119.300 -0.096 0.000 2.446 86 C HA -0.138 4.160 4.460 -0.270 0.000 0.277 86 C C 2.479 177.369 174.990 -0.167 0.000 1.275 86 C CA 0.623 59.547 59.018 -0.157 0.000 1.727 86 C CB -0.868 26.727 27.740 -0.242 0.000 2.010 86 C HN 0.528 nan 8.230 nan 0.000 0.486 87 H N -0.107 118.942 119.070 -0.035 0.000 2.387 87 H HA -0.056 4.338 4.556 -0.270 0.000 0.299 87 H C 2.382 177.648 175.328 -0.104 0.000 1.090 87 H CA 1.917 57.945 56.048 -0.033 0.000 1.332 87 H CB -0.640 29.150 29.762 0.046 0.000 1.386 87 H HN 0.411 nan 8.280 nan 0.000 0.516 88 V N 1.295 121.191 119.914 -0.030 0.000 2.295 88 V HA -0.224 3.734 4.120 -0.270 0.000 0.246 88 V C 2.076 177.960 176.094 -0.350 0.000 1.049 88 V CA 2.006 64.166 62.300 -0.233 0.000 1.024 88 V CB -0.321 31.327 31.823 -0.292 0.000 0.648 88 V HN 0.319 nan 8.190 nan 0.000 0.447 89 D N 0.256 120.519 120.400 -0.228 0.000 2.123 89 D HA -0.134 4.344 4.640 -0.270 0.000 0.196 89 D C 2.199 178.400 176.300 -0.166 0.000 0.992 89 D CA 1.681 55.566 54.000 -0.192 0.000 0.833 89 D CB -0.344 40.414 40.800 -0.070 0.000 0.954 89 D HN 0.440 nan 8.370 nan 0.000 0.455 90 A N 0.809 123.555 122.820 -0.123 0.000 1.898 90 A HA -0.134 4.024 4.320 -0.270 0.000 0.216 90 A C 2.172 179.678 177.584 -0.130 0.000 1.181 90 A CA 0.806 52.784 52.037 -0.099 0.000 0.620 90 A CB -0.437 18.527 19.000 -0.059 0.000 0.819 90 A HN 0.119 nan 8.150 nan 0.000 0.442 91 I N -0.067 120.399 120.570 -0.173 0.000 2.252 91 I HA -0.160 3.848 4.170 -0.270 0.000 0.245 91 I C 2.526 178.576 176.117 -0.111 0.000 1.102 91 I CA 1.082 62.265 61.300 -0.196 0.000 1.385 91 I CB -1.276 36.593 38.000 -0.219 0.000 1.064 91 I HN 0.129 nan 8.210 nan 0.000 0.414 92 V N 1.048 120.849 119.914 -0.188 0.000 2.343 92 V HA -0.275 3.683 4.120 -0.270 0.000 0.247 92 V C 2.148 178.238 176.094 -0.006 0.000 1.051 92 V CA 1.937 64.148 62.300 -0.148 0.000 1.036 92 V CB -0.623 30.863 31.823 -0.561 0.000 0.654 92 V HN 0.305 nan 8.190 nan 0.000 0.451 93 D N -0.499 119.871 120.400 -0.051 0.000 2.178 93 D HA -0.107 4.371 4.640 -0.270 0.000 0.202 93 D C 2.304 178.634 176.300 0.049 0.000 0.974 93 D CA 1.486 55.491 54.000 0.008 0.000 0.841 93 D CB -0.249 40.540 40.800 -0.018 0.000 0.953 93 D HN 0.365 nan 8.370 nan 0.000 0.478 94 T N 0.568 115.132 114.554 0.017 0.000 2.777 94 T HA -0.037 4.151 4.350 -0.270 0.000 0.266 94 T C 2.140 176.902 174.700 0.104 0.000 1.040 94 T CA 0.535 62.650 62.100 0.026 0.000 1.141 94 T CB -0.125 68.710 68.868 -0.056 0.000 0.868 94 T HN 0.115 nan 8.240 nan 0.000 0.444 95 L N 0.614 121.923 121.223 0.142 0.000 2.027 95 L HA -0.076 4.102 4.340 -0.270 0.000 0.206 95 L C 2.515 179.549 176.870 0.275 0.000 1.074 95 L CA 1.362 56.335 54.840 0.221 0.000 0.745 95 L CB -0.476 41.733 42.059 0.248 0.000 0.898 95 L HN 0.201 nan 8.230 nan 0.000 0.433 96 D N -0.135 120.460 120.400 0.325 0.000 2.178 96 D HA -0.201 4.277 4.640 -0.270 0.000 0.201 96 D C 1.724 178.146 176.300 0.202 0.000 0.980 96 D CA 0.991 55.172 54.000 0.302 0.000 0.842 96 D CB 0.107 41.071 40.800 0.273 0.000 0.948 96 D HN 0.177 nan 8.370 nan 0.000 0.472 97 D N -0.749 119.757 120.400 0.176 0.000 2.123 97 D HA -0.178 4.300 4.640 -0.270 0.000 0.196 97 D C 1.683 178.098 176.300 0.193 0.000 0.992 97 D CA 0.613 54.702 54.000 0.149 0.000 0.833 97 D CB -0.401 40.473 40.800 0.124 0.000 0.954 97 D HN 0.264 nan 8.370 nan 0.000 0.455 98 F N 1.029 121.039 119.950 0.100 0.000 2.113 98 F HA -0.142 4.223 4.527 -0.271 0.000 0.297 98 F C 2.192 178.125 175.800 0.222 0.000 1.103 98 F CA 1.033 59.112 58.000 0.132 0.000 1.248 98 F CB -0.186 38.893 39.000 0.132 0.000 0.999 98 F HN -0.181 nan 8.300 nan 0.000 0.475 99 M N -0.310 119.370 119.600 0.132 0.000 2.149 99 M HA -0.176 4.142 4.480 -0.270 0.000 0.261 99 M C 2.152 178.503 176.300 0.084 0.000 1.064 99 M CA 1.376 56.683 55.300 0.011 0.000 1.102 99 M CB -1.810 30.813 32.600 0.038 0.000 1.369 99 M HN 0.069 nan 8.290 nan 0.000 0.408 100 S N -0.364 115.396 115.700 0.101 0.000 2.555 100 S HA -0.065 4.243 4.470 -0.270 0.000 0.230 100 S C 1.957 176.594 174.600 0.061 0.000 0.978 100 S CA 0.416 58.680 58.200 0.108 0.000 0.934 100 S CB -0.454 62.805 63.200 0.099 0.000 0.766 100 S HN 0.496 nan 8.310 nan 0.000 0.533 101 C N 0.845 120.128 119.300 -0.030 0.000 2.514 101 C HA 0.249 4.547 4.460 -0.270 0.000 0.271 101 C C 0.675 175.470 174.990 -0.325 0.000 1.399 101 C CA -0.674 58.231 59.018 -0.189 0.000 1.765 101 C CB -1.346 26.186 27.740 -0.347 0.000 1.893 101 C HN 0.405 nan 8.230 nan 0.000 0.531 102 F N 3.048 122.724 119.950 -0.457 0.000 2.504 102 F HA 0.219 4.585 4.527 -0.268 0.000 0.369 102 F C -1.336 174.229 175.800 -0.390 0.000 1.082 102 F CA -2.228 55.339 58.000 -0.722 0.000 1.216 102 F CB -0.021 38.241 39.000 -1.230 0.000 1.108 102 F HN 0.094 nan 8.300 nan 0.000 0.554 103 P HA -0.028 nan 4.420 nan 0.000 0.230 103 P C 0.274 177.680 177.300 0.176 0.000 1.791 103 P CA 0.064 63.191 63.100 0.046 0.000 1.020 103 P CB -0.349 31.361 31.700 0.016 0.000 1.977 104 W N 1.982 123.441 121.300 0.266 0.000 2.465 104 W HA -0.001 4.500 4.660 -0.265 0.000 0.268 104 W C 1.942 178.538 176.519 0.128 0.000 1.242 104 W CA 0.583 58.069 57.345 0.235 0.000 1.248 104 W CB -0.448 29.124 29.460 0.187 0.000 1.118 104 W HN 0.243 nan 8.180 nan 0.000 0.587 105 A N 0.510 123.514 122.820 0.306 0.000 2.543 105 A HA 0.128 4.286 4.320 -0.270 0.000 0.258 105 A C -0.042 177.620 177.584 0.130 0.000 1.391 105 A CA 0.170 52.326 52.037 0.197 0.000 1.066 105 A CB -0.808 18.292 19.000 0.166 0.000 0.972 105 A HN 0.031 nan 8.150 nan 0.000 0.560 106 E N -0.118 120.151 120.200 0.115 0.000 2.092 106 E HA 0.458 4.646 4.350 -0.270 0.000 0.271 106 E C 0.626 177.253 176.600 0.045 0.000 0.919 106 E CA -0.431 56.007 56.400 0.063 0.000 0.760 106 E CB 0.962 30.685 29.700 0.038 0.000 1.106 106 E HN 0.079 nan 8.360 nan 0.000 0.408 107 K N 2.552 122.977 120.400 0.041 0.000 2.097 107 K HA -0.025 4.134 4.320 -0.270 0.000 0.206 107 K C -0.060 176.549 176.600 0.014 0.000 1.049 107 K CA 1.108 57.413 56.287 0.031 0.000 0.933 107 K CB 0.041 32.559 32.500 0.031 0.000 0.717 107 K HN 0.372 nan 8.250 nan 0.000 0.442 108 K N 1.516 121.920 120.400 0.008 0.000 2.278 108 K HA -0.014 4.144 4.320 -0.270 0.000 0.289 108 K C 0.657 177.245 176.600 -0.021 0.000 1.080 108 K CA -0.112 56.173 56.287 -0.003 0.000 0.934 108 K CB 0.917 33.417 32.500 -0.000 0.000 1.093 108 K HN -0.038 nan 8.250 nan 0.000 0.459 109 Q N 2.567 122.351 119.800 -0.026 0.000 2.152 109 Q HA -0.226 3.952 4.340 -0.270 0.000 0.206 109 Q C 0.639 176.603 176.000 -0.059 0.000 0.985 109 Q CA 2.005 57.777 55.803 -0.052 0.000 0.863 109 Q CB 0.099 28.815 28.738 -0.038 0.000 0.904 109 Q HN 0.547 nan 8.270 nan 0.000 0.422 110 D N -1.012 119.368 120.400 -0.034 0.000 2.078 110 D HA -0.140 4.338 4.640 -0.270 0.000 0.193 110 D C 1.912 178.196 176.300 -0.026 0.000 0.990 110 D CA 1.710 55.694 54.000 -0.026 0.000 0.827 110 D CB -0.520 40.272 40.800 -0.012 0.000 0.975 110 D HN 0.186 nan 8.370 nan 0.000 0.451 111 V N 0.922 120.825 119.914 -0.019 0.000 2.343 111 V HA -0.238 3.720 4.120 -0.270 0.000 0.247 111 V C 2.422 178.505 176.094 -0.019 0.000 1.051 111 V CA 1.616 63.910 62.300 -0.010 0.000 1.036 111 V CB -0.517 31.305 31.823 -0.002 0.000 0.654 111 V HN 0.187 nan 8.190 nan 0.000 0.451 112 K N 0.203 120.573 120.400 -0.050 0.000 2.032 112 K HA -0.285 3.873 4.320 -0.270 0.000 0.209 112 K C 2.263 178.770 176.600 -0.155 0.000 1.048 112 K CA 2.210 58.436 56.287 -0.101 0.000 0.927 112 K CB -0.177 32.209 32.500 -0.190 0.000 0.712 112 K HN 0.573 nan 8.250 nan 0.000 0.441 113 E N 0.029 120.129 120.200 -0.167 0.000 2.077 113 E HA -0.269 3.919 4.350 -0.270 0.000 0.193 113 E C 2.123 178.724 176.600 0.002 0.000 0.989 113 E CA 1.309 57.632 56.400 -0.129 0.000 0.800 113 E CB 0.033 29.684 29.700 -0.082 0.000 0.746 113 E HN 0.264 nan 8.360 nan 0.000 0.452 114 Q N 0.395 120.197 119.800 0.004 0.000 2.061 114 Q HA -0.168 4.010 4.340 -0.270 0.000 0.204 114 Q C 2.016 178.039 176.000 0.038 0.000 0.984 114 Q CA 2.065 57.882 55.803 0.024 0.000 0.846 114 Q CB -0.152 28.598 28.738 0.019 0.000 0.902 114 Q HN 0.338 nan 8.270 nan 0.000 0.421 115 M N -1.108 118.520 119.600 0.046 0.000 2.117 115 M HA -0.124 4.194 4.480 -0.270 0.000 0.262 115 M C 1.681 177.974 176.300 -0.012 0.000 1.065 115 M CA 1.277 56.587 55.300 0.015 0.000 1.114 115 M CB -0.360 32.249 32.600 0.014 0.000 1.361 115 M HN 0.168 nan 8.290 nan 0.000 0.408 116 F N 1.292 121.120 119.950 -0.203 0.000 2.102 116 F HA -0.199 4.165 4.527 -0.271 0.000 0.298 116 F C 2.369 178.114 175.800 -0.092 0.000 1.105 116 F CA 1.308 59.201 58.000 -0.179 0.000 1.239 116 F CB -0.986 37.918 39.000 -0.161 0.000 0.991 116 F HN 0.215 nan 8.300 nan 0.000 0.474 117 N N 0.283 119.062 118.700 0.132 0.000 2.166 117 N HA -0.157 4.421 4.740 -0.270 0.000 0.186 117 N C 1.761 177.211 175.510 -0.099 0.000 1.019 117 N CA 1.276 54.349 53.050 0.038 0.000 0.856 117 N CB -0.440 38.060 38.487 0.023 0.000 0.993 117 N HN 0.448 nan 8.380 nan 0.000 0.426 118 E N 0.584 120.722 120.200 -0.103 0.000 2.106 118 E HA -0.045 4.143 4.350 -0.270 0.000 0.192 118 E C 2.063 178.590 176.600 -0.122 0.000 0.984 118 E CA 0.439 56.742 56.400 -0.161 0.000 0.806 118 E CB -0.061 29.693 29.700 0.090 0.000 0.750 118 E HN 0.285 nan 8.360 nan 0.000 0.458 119 L N 0.608 121.736 121.223 -0.159 0.000 2.046 119 L HA -0.184 3.994 4.340 -0.270 0.000 0.208 119 L C 2.356 179.264 176.870 0.063 0.000 1.077 119 L CA 0.895 55.625 54.840 -0.182 0.000 0.747 119 L CB -0.204 41.373 42.059 -0.803 0.000 0.896 119 L HN 0.155 nan 8.230 nan 0.000 0.432 120 L N -1.397 119.868 121.223 0.070 0.000 2.291 120 L HA -0.107 4.071 4.340 -0.270 0.000 0.214 120 L C 2.271 179.162 176.870 0.034 0.000 1.120 120 L CA 0.906 55.853 54.840 0.178 0.000 0.799 120 L CB -0.480 41.704 42.059 0.208 0.000 0.925 120 L HN 0.224 nan 8.230 nan 0.000 0.446 121 T N -2.101 112.373 114.554 -0.133 0.000 3.021 121 T HA -0.013 4.175 4.350 -0.270 0.000 0.245 121 T C 1.548 176.127 174.700 -0.202 0.000 1.028 121 T CA 0.807 62.752 62.100 -0.257 0.000 1.139 121 T CB -0.056 68.496 68.868 -0.528 0.000 0.884 121 T HN 0.240 nan 8.240 nan 0.000 0.457 122 Y N 1.172 121.486 120.300 0.023 0.000 2.436 122 Y HA 0.201 4.589 4.550 -0.270 0.000 0.288 122 Y C 2.141 178.071 175.900 0.050 0.000 1.112 122 Y CA 0.088 58.203 58.100 0.026 0.000 1.220 122 Y CB 0.067 38.553 38.460 0.044 0.000 1.073 122 Y HN 0.176 nan 8.280 nan 0.000 0.552 123 N N -0.064 118.762 118.700 0.210 0.000 2.508 123 N HA 0.060 4.638 4.740 -0.270 0.000 0.186 123 N C 1.875 177.395 175.510 0.017 0.000 1.034 123 N CA 0.785 53.966 53.050 0.219 0.000 0.885 123 N CB -0.391 38.281 38.487 0.309 0.000 1.135 123 N HN 0.158 nan 8.380 nan 0.000 0.435 124 A N 1.783 124.589 122.820 -0.023 0.000 1.917 124 A HA -0.090 4.068 4.320 -0.270 0.000 0.219 124 A C -0.317 177.137 177.584 -0.217 0.000 1.182 124 A CA 1.638 53.511 52.037 -0.273 0.000 0.633 124 A CB -1.606 17.400 19.000 0.010 0.000 0.819 124 A HN 0.184 nan 8.150 nan 0.000 0.448 125 P HA -0.187 nan 4.420 nan 0.000 0.216 125 P C 1.043 178.222 177.300 -0.202 0.000 1.150 125 P CA 1.566 64.560 63.100 -0.177 0.000 0.843 125 P CB -0.248 31.308 31.700 -0.240 0.000 0.787 126 H N -1.458 117.583 119.070 -0.049 0.000 2.389 126 H HA -0.045 4.349 4.556 -0.270 0.000 0.299 126 H C 1.929 177.180 175.328 -0.127 0.000 1.081 126 H CA 0.986 56.997 56.048 -0.061 0.000 1.345 126 H CB -0.934 28.802 29.762 -0.042 0.000 1.393 126 H HN 0.088 nan 8.280 nan 0.000 0.520 127 L N 0.368 121.525 121.223 -0.109 0.000 2.072 127 L HA -0.102 4.076 4.340 -0.270 0.000 0.205 127 L C 2.126 178.851 176.870 -0.242 0.000 1.079 127 L CA 1.223 55.940 54.840 -0.206 0.000 0.752 127 L CB -0.406 41.421 42.059 -0.386 0.000 0.906 127 L HN 0.020 nan 8.230 nan 0.000 0.436 128 M N -0.919 118.521 119.600 -0.266 0.000 2.117 128 M HA -0.190 4.128 4.480 -0.270 0.000 0.262 128 M C 2.330 178.283 176.300 -0.579 0.000 1.065 128 M CA 1.609 56.663 55.300 -0.410 0.000 1.114 128 M CB -1.369 31.016 32.600 -0.357 0.000 1.361 128 M HN 0.392 nan 8.290 nan 0.000 0.408 129 Q N 1.075 120.677 119.800 -0.329 0.000 2.084 129 Q HA -0.155 4.023 4.340 -0.270 0.000 0.202 129 Q C 1.456 177.384 176.000 -0.119 0.000 0.978 129 Q CA 1.842 57.563 55.803 -0.137 0.000 0.844 129 Q CB -0.250 28.524 28.738 0.060 0.000 0.898 129 Q HN 0.392 nan 8.270 nan 0.000 0.426 130 D N -0.342 119.991 120.400 -0.111 0.000 2.117 130 D HA -0.134 4.344 4.640 -0.270 0.000 0.197 130 D C 1.865 178.095 176.300 -0.116 0.000 0.987 130 D CA 1.018 54.966 54.000 -0.087 0.000 0.829 130 D CB -0.144 40.604 40.800 -0.087 0.000 0.961 130 D HN 0.299 nan 8.370 nan 0.000 0.460 131 L N 0.488 121.577 121.223 -0.224 0.000 2.056 131 L HA -0.165 4.013 4.340 -0.270 0.000 0.207 131 L C 2.190 178.932 176.870 -0.212 0.000 1.078 131 L CA 1.023 55.696 54.840 -0.278 0.000 0.749 131 L CB -0.265 41.486 42.059 -0.513 0.000 0.901 131 L HN -0.047 nan 8.230 nan 0.000 0.433 132 D N -0.433 119.816 120.400 -0.251 0.000 2.117 132 D HA -0.162 4.316 4.640 -0.270 0.000 0.197 132 D C 2.051 178.315 176.300 -0.060 0.000 0.987 132 D CA 1.602 55.513 54.000 -0.148 0.000 0.829 132 D CB 0.111 40.865 40.800 -0.077 0.000 0.961 132 D HN 0.139 nan 8.370 nan 0.000 0.460 133 T N -0.734 113.799 114.554 -0.035 0.000 2.746 133 T HA -0.178 4.010 4.350 -0.270 0.000 0.267 133 T C 1.679 176.375 174.700 -0.008 0.000 1.039 133 T CA 1.130 63.223 62.100 -0.011 0.000 1.142 133 T CB -0.557 68.313 68.868 0.003 0.000 0.866 133 T HN 0.268 nan 8.240 nan 0.000 0.444 134 Y N 1.495 121.721 120.300 -0.124 0.000 2.181 134 Y HA -0.078 4.309 4.550 -0.270 0.000 0.288 134 Y C 2.087 177.908 175.900 -0.132 0.000 1.146 134 Y CA 0.893 58.914 58.100 -0.131 0.000 1.164 134 Y CB -0.409 37.961 38.460 -0.151 0.000 0.982 134 Y HN 0.113 nan 8.280 nan 0.000 0.515 135 L N 0.169 121.344 121.223 -0.080 0.000 2.093 135 L HA 0.148 4.326 4.340 -0.270 0.000 0.208 135 L C 1.739 178.509 176.870 -0.167 0.000 1.085 135 L CA 1.600 56.350 54.840 -0.151 0.000 0.755 135 L CB -1.162 40.833 42.059 -0.106 0.000 0.904 135 L HN 0.524 nan 8.230 nan 0.000 0.435 136 G N -0.820 107.907 108.800 -0.122 0.000 2.582 136 G HA2 -0.363 3.435 3.960 -0.270 0.000 0.288 136 G HA3 -0.363 3.435 3.960 -0.270 0.000 0.288 136 G C 0.758 175.605 174.900 -0.088 0.000 1.247 136 G CA 0.072 45.112 45.100 -0.101 0.000 0.972 136 G HN 0.916 nan 8.290 nan 0.000 0.557 137 G N 0.185 108.934 108.800 -0.085 0.000 3.371 137 G HA2 0.442 4.240 3.960 -0.270 0.000 0.248 137 G HA3 0.442 4.240 3.960 -0.270 0.000 0.248 137 G C 0.795 175.641 174.900 -0.091 0.000 1.161 137 G CA 0.473 45.527 45.100 -0.076 0.000 0.796 137 G HN 0.642 nan 8.290 nan 0.000 0.539 138 R N -0.161 120.275 120.500 -0.108 0.000 2.615 138 R HA 0.226 4.404 4.340 -0.270 0.000 0.270 138 R C 1.008 177.218 176.300 -0.150 0.000 1.081 138 R CA -0.312 55.723 56.100 -0.109 0.000 1.154 138 R CB 1.136 31.372 30.300 -0.107 0.000 1.063 138 R HN 0.279 nan 8.270 nan 0.000 0.519 139 E N 0.979 121.066 120.200 -0.188 0.000 2.072 139 E HA -0.096 4.092 4.350 -0.270 0.000 0.190 139 E C -0.441 175.766 176.600 -0.654 0.000 0.982 139 E CA 1.016 57.148 56.400 -0.447 0.000 0.803 139 E CB 0.264 29.686 29.700 -0.464 0.000 0.755 139 E HN 0.386 nan 8.360 nan 0.000 0.453 140 W N -1.063 120.232 121.300 -0.009 0.000 2.902 140 W HA 0.374 4.872 4.660 -0.269 0.000 0.346 140 W C 0.724 177.224 176.519 -0.030 0.000 1.139 140 W CA -0.867 56.479 57.345 0.000 0.000 1.139 140 W CB 0.577 30.038 29.460 0.002 0.000 1.439 140 W HN -0.174 nan 8.180 nan 0.000 0.558 141 L N 1.013 122.389 121.223 0.255 0.000 2.042 141 L HA -0.072 4.106 4.340 -0.270 0.000 0.210 141 L C 0.249 177.196 176.870 0.127 0.000 1.076 141 L CA 1.453 56.391 54.840 0.163 0.000 0.749 141 L CB -0.392 41.769 42.059 0.171 0.000 0.893 141 L HN 0.268 nan 8.230 nan 0.000 0.432 142 I N -1.253 119.388 120.570 0.119 0.000 2.498 142 I HA 0.551 4.559 4.170 -0.270 0.000 0.290 142 I C 0.589 176.736 176.117 0.049 0.000 1.032 142 I CA -0.121 61.213 61.300 0.057 0.000 1.073 142 I CB 1.474 39.509 38.000 0.058 0.000 1.251 142 I HN 0.170 nan 8.210 nan 0.000 0.426 143 G N 5.471 114.286 108.800 0.024 0.000 2.601 143 G HA2 -0.213 3.585 3.960 -0.270 0.000 0.252 143 G HA3 -0.213 3.585 3.960 -0.270 0.000 0.252 143 G C 0.134 175.091 174.900 0.095 0.000 1.294 143 G CA 0.323 45.444 45.100 0.035 0.000 0.912 143 G HN 0.781 nan 8.290 nan 0.000 0.574 144 M N 0.089 119.747 119.600 0.096 0.000 2.484 144 M HA 0.607 4.925 4.480 -0.270 0.000 0.307 144 M C 0.475 176.905 176.300 0.218 0.000 1.149 144 M CA -0.109 55.301 55.300 0.183 0.000 0.972 144 M CB -0.148 32.519 32.600 0.111 0.000 1.400 144 M HN 1.535 nan 8.290 nan 0.000 0.508 145 S N -1.472 114.220 115.700 -0.012 0.000 2.588 145 S HA 0.755 5.063 4.470 -0.270 0.000 0.275 145 S C -0.565 173.467 174.600 -0.947 0.000 1.130 145 S CA -1.001 56.965 58.200 -0.390 0.000 0.855 145 S CB 1.700 64.779 63.200 -0.201 0.000 1.116 145 S HN 0.197 nan 8.310 nan 0.000 0.472 146 V N 2.564 121.558 119.914 -1.533 0.000 2.763 146 V HA 0.534 4.492 4.120 -0.270 0.000 0.306 146 V C 0.343 175.980 176.094 -0.761 0.000 1.059 146 V CA 1.205 62.635 62.300 -1.451 0.000 1.138 146 V CB 0.633 31.579 31.823 -1.461 0.000 0.940 146 V HN 1.337 nan 8.190 nan 0.000 0.489 147 T N 4.269 118.475 114.554 -0.580 0.000 2.864 147 T HA 0.393 4.581 4.350 -0.270 0.000 0.289 147 T C 0.690 175.062 174.700 -0.546 0.000 1.082 147 T CA -0.200 61.631 62.100 -0.448 0.000 1.009 147 T CB 1.392 70.103 68.868 -0.262 0.000 1.234 147 T HN 0.896 nan 8.240 nan 0.000 0.526 148 W N 0.255 121.203 121.300 -0.587 0.000 2.721 148 W HA 0.243 4.745 4.660 -0.265 0.000 0.245 148 W C 1.359 177.794 176.519 -0.138 0.000 1.276 148 W CA 0.392 57.434 57.345 -0.505 0.000 1.342 148 W CB -1.632 27.641 29.460 -0.312 0.000 1.135 148 W HN 0.801 nan 8.180 nan 0.000 0.654 149 A N 1.680 124.261 122.820 -0.399 0.000 1.929 149 A HA -0.183 3.975 4.320 -0.270 0.000 0.216 149 A C 1.865 179.504 177.584 0.091 0.000 1.176 149 A CA 1.784 53.665 52.037 -0.260 0.000 0.628 149 A CB -0.773 18.056 19.000 -0.285 0.000 0.816 149 A HN 0.132 nan 8.150 nan 0.000 0.444 150 D N -0.554 119.912 120.400 0.110 0.000 2.144 150 D HA -0.118 4.361 4.640 -0.270 0.000 0.199 150 D C 1.634 178.247 176.300 0.522 0.000 0.984 150 D CA 0.994 55.205 54.000 0.352 0.000 0.834 150 D CB -0.337 40.692 40.800 0.382 0.000 0.955 150 D HN 0.375 nan 8.370 nan 0.000 0.465 151 F N 0.541 120.642 119.950 0.252 0.000 2.102 151 F HA -0.188 4.178 4.527 -0.268 0.000 0.298 151 F C 2.398 178.326 175.800 0.213 0.000 1.105 151 F CA 0.367 58.535 58.000 0.280 0.000 1.239 151 F CB -1.363 37.808 39.000 0.286 0.000 0.991 151 F HN 0.008 nan 8.300 nan 0.000 0.474 152 Y N -0.454 120.013 120.300 0.279 0.000 2.224 152 Y HA -0.256 4.131 4.550 -0.272 0.000 0.289 152 Y C 2.526 178.520 175.900 0.157 0.000 1.146 152 Y CA 1.246 59.431 58.100 0.140 0.000 1.182 152 Y CB -0.826 37.690 38.460 0.093 0.000 0.983 152 Y HN 0.263 nan 8.280 nan 0.000 0.524 153 W N 0.985 122.354 121.300 0.116 0.000 2.355 153 W HA -0.219 4.280 4.660 -0.268 0.000 0.309 153 W C 2.029 178.565 176.519 0.029 0.000 1.206 153 W CA 1.900 59.264 57.345 0.032 0.000 1.284 153 W CB -0.260 29.248 29.460 0.081 0.000 1.145 153 W HN 0.108 nan 8.180 nan 0.000 0.502 154 E N 1.148 121.259 120.200 -0.147 0.000 2.077 154 E HA -0.223 3.965 4.350 -0.270 0.000 0.193 154 E C 2.133 178.572 176.600 -0.269 0.000 0.989 154 E CA 1.720 57.963 56.400 -0.262 0.000 0.800 154 E CB -0.614 29.154 29.700 0.113 0.000 0.746 154 E HN 0.430 nan 8.360 nan 0.000 0.452 155 I N 0.166 120.600 120.570 -0.227 0.000 2.202 155 I HA -0.328 3.680 4.170 -0.270 0.000 0.242 155 I C 2.737 178.665 176.117 -0.315 0.000 1.091 155 I CA 0.853 61.985 61.300 -0.279 0.000 1.368 155 I CB -0.280 37.512 38.000 -0.347 0.000 1.058 155 I HN 0.197 nan 8.210 nan 0.000 0.410 156 C N 0.464 119.503 119.300 -0.436 0.000 2.432 156 C HA -0.148 4.150 4.460 -0.270 0.000 0.277 156 C C 3.325 178.111 174.990 -0.339 0.000 1.249 156 C CA 1.433 60.218 59.018 -0.389 0.000 1.725 156 C CB -1.115 26.386 27.740 -0.398 0.000 2.028 156 C HN 0.650 nan 8.230 nan 0.000 0.477 157 S N 1.476 116.819 115.700 -0.596 0.000 2.399 157 S HA -0.192 4.116 4.470 -0.270 0.000 0.231 157 S C 1.700 176.111 174.600 -0.316 0.000 1.022 157 S CA 2.128 59.958 58.200 -0.617 0.000 0.983 157 S CB -1.273 61.140 63.200 -1.312 0.000 0.803 157 S HN 0.789 nan 8.310 nan 0.000 0.480 158 T N -0.214 114.178 114.554 -0.270 0.000 2.746 158 T HA -0.127 4.061 4.350 -0.270 0.000 0.267 158 T C 1.892 176.556 174.700 -0.061 0.000 1.039 158 T CA 1.958 63.980 62.100 -0.130 0.000 1.142 158 T CB -1.515 67.304 68.868 -0.082 0.000 0.866 158 T HN 0.430 nan 8.240 nan 0.000 0.444 159 T N 2.055 116.582 114.554 -0.046 0.000 2.857 159 T HA 0.234 4.422 4.350 -0.270 0.000 0.266 159 T C 1.922 176.723 174.700 0.168 0.000 1.048 159 T CA 0.767 62.906 62.100 0.064 0.000 1.139 159 T CB -0.406 68.510 68.868 0.079 0.000 0.874 159 T HN 0.281 nan 8.240 nan 0.000 0.455 160 L N 0.540 121.805 121.223 0.070 0.000 2.083 160 L HA 0.000 4.178 4.340 -0.270 0.000 0.209 160 L C 2.354 179.329 176.870 0.174 0.000 1.083 160 L CA 1.007 55.928 54.840 0.135 0.000 0.752 160 L CB -0.574 41.530 42.059 0.076 0.000 0.899 160 L HN 0.255 nan 8.230 nan 0.000 0.433 161 L N -0.888 120.376 121.223 0.068 0.000 2.265 161 L HA -0.184 3.994 4.340 -0.270 0.000 0.215 161 L C 2.417 179.306 176.870 0.032 0.000 1.117 161 L CA 0.541 55.409 54.840 0.047 0.000 0.782 161 L CB -0.346 41.711 42.059 -0.004 0.000 0.914 161 L HN 0.088 nan 8.230 nan 0.000 0.441 162 V N -0.874 119.043 119.914 0.004 0.000 2.427 162 V HA -0.259 3.699 4.120 -0.270 0.000 0.248 162 V C 1.973 177.932 176.094 -0.224 0.000 1.051 162 V CA 1.838 64.043 62.300 -0.158 0.000 1.048 162 V CB -0.499 31.143 31.823 -0.301 0.000 0.666 162 V HN 0.289 nan 8.190 nan 0.000 0.456 163 F N -0.274 119.708 119.950 0.054 0.000 2.473 163 F HA 0.232 4.596 4.527 -0.271 0.000 0.294 163 F C 1.332 177.176 175.800 0.074 0.000 1.103 163 F CA 0.515 58.564 58.000 0.081 0.000 1.442 163 F CB 0.226 39.312 39.000 0.144 0.000 1.097 163 F HN -0.007 nan 8.300 nan 0.000 0.547 164 K N 0.128 120.667 120.400 0.231 0.000 2.827 164 K HA 0.336 4.495 4.320 -0.270 0.000 0.186 164 K C -2.375 174.283 176.600 0.098 0.000 1.093 164 K CA -2.078 54.301 56.287 0.154 0.000 0.993 164 K CB 0.734 33.337 32.500 0.172 0.000 1.199 164 K HN -0.244 nan 8.250 nan 0.000 0.598 165 P HA -0.201 nan 4.420 nan 0.000 0.217 165 P C 0.186 177.513 177.300 0.045 0.000 1.151 165 P CA 1.375 64.498 63.100 0.038 0.000 0.849 165 P CB 0.186 31.898 31.700 0.020 0.000 0.787 166 D N -1.409 119.020 120.400 0.049 0.000 2.319 166 D HA -0.040 4.438 4.640 -0.270 0.000 0.230 166 D C 1.585 177.927 176.300 0.070 0.000 1.094 166 D CA -0.148 53.880 54.000 0.048 0.000 0.856 166 D CB -1.070 39.749 40.800 0.033 0.000 0.915 166 D HN 0.014 nan 8.370 nan 0.000 0.517 167 L N -0.011 121.266 121.223 0.090 0.000 2.064 167 L HA -0.148 4.030 4.340 -0.270 0.000 0.216 167 L C 1.497 178.471 176.870 0.173 0.000 1.077 167 L CA 1.797 56.711 54.840 0.123 0.000 0.766 167 L CB -0.153 41.983 42.059 0.129 0.000 0.890 167 L HN 0.217 nan 8.230 nan 0.000 0.435 168 L N -1.204 120.120 121.223 0.167 0.000 2.910 168 L HA 0.153 4.331 4.340 -0.270 0.000 0.252 168 L C 1.067 178.018 176.870 0.135 0.000 1.195 168 L CA -0.343 54.633 54.840 0.227 0.000 1.003 168 L CB -0.263 41.939 42.059 0.237 0.000 1.328 168 L HN 0.066 nan 8.230 nan 0.000 0.540 169 D N 0.810 121.251 120.400 0.069 0.000 2.263 169 D HA -0.143 4.335 4.640 -0.270 0.000 0.208 169 D C 1.346 177.612 176.300 -0.056 0.000 0.971 169 D CA 1.281 55.289 54.000 0.013 0.000 0.867 169 D CB 0.009 40.813 40.800 0.006 0.000 0.929 169 D HN 0.434 nan 8.370 nan 0.000 0.492 170 N N -1.058 117.549 118.700 -0.156 0.000 2.280 170 N HA 0.014 4.592 4.740 -0.270 0.000 0.192 170 N C -0.389 174.744 175.510 -0.628 0.000 1.109 170 N CA 0.021 52.836 53.050 -0.392 0.000 0.855 170 N CB 0.376 38.552 38.487 -0.518 0.000 0.974 170 N HN 0.207 nan 8.380 nan 0.000 0.482 171 H N -0.506 118.580 119.070 0.027 0.000 2.380 171 H HA 0.155 4.549 4.556 -0.270 0.000 0.231 171 H C -1.824 173.529 175.328 0.042 0.000 1.415 171 H CA -1.535 54.529 56.048 0.026 0.000 1.433 171 H CB 0.971 30.750 29.762 0.029 0.000 1.544 171 H HN 0.091 nan 8.280 nan 0.000 0.503 172 P HA -0.211 nan 4.420 nan 0.000 0.218 172 P C 1.197 178.543 177.300 0.075 0.000 1.148 172 P CA 1.115 64.257 63.100 0.069 0.000 0.822 172 P CB 0.515 32.233 31.700 0.029 0.000 0.784 173 R N -0.488 120.052 120.500 0.066 0.000 2.148 173 R HA 0.028 4.206 4.340 -0.270 0.000 0.227 173 R C 2.563 178.898 176.300 0.058 0.000 1.103 173 R CA 0.859 56.980 56.100 0.035 0.000 0.983 173 R CB -0.679 29.625 30.300 0.006 0.000 0.874 173 R HN 0.286 nan 8.270 nan 0.000 0.451 174 L N 0.055 121.344 121.223 0.109 0.000 2.240 174 L HA -0.079 4.099 4.340 -0.270 0.000 0.211 174 L C 2.205 179.284 176.870 0.349 0.000 1.106 174 L CA 0.558 55.508 54.840 0.184 0.000 0.793 174 L CB -0.164 41.999 42.059 0.173 0.000 0.927 174 L HN 0.001 nan 8.230 nan 0.000 0.446 175 V N -0.661 119.393 119.914 0.234 0.000 2.379 175 V HA -0.227 3.731 4.120 -0.270 0.000 0.245 175 V C 2.522 178.700 176.094 0.140 0.000 1.044 175 V CA 2.139 64.549 62.300 0.184 0.000 1.036 175 V CB -0.587 31.309 31.823 0.122 0.000 0.664 175 V HN 0.433 nan 8.190 nan 0.000 0.453 176 T N 0.702 115.315 114.554 0.098 0.000 2.788 176 T HA -0.183 4.005 4.350 -0.270 0.000 0.268 176 T C 1.886 176.617 174.700 0.052 0.000 1.044 176 T CA 1.738 63.867 62.100 0.048 0.000 1.139 176 T CB -0.316 68.553 68.868 0.003 0.000 0.867 176 T HN 0.288 nan 8.240 nan 0.000 0.454 177 L N 1.281 122.564 121.223 0.101 0.000 2.046 177 L HA 0.021 4.199 4.340 -0.270 0.000 0.208 177 L C 2.420 179.442 176.870 0.254 0.000 1.077 177 L CA 1.669 56.592 54.840 0.138 0.000 0.747 177 L CB -0.518 41.664 42.059 0.205 0.000 0.896 177 L HN 0.055 nan 8.230 nan 0.000 0.432 178 R N -0.330 120.346 120.500 0.294 0.000 2.083 178 R HA -0.181 3.997 4.340 -0.270 0.000 0.237 178 R C 2.268 178.662 176.300 0.158 0.000 1.137 178 R CA 1.981 58.203 56.100 0.202 0.000 0.951 178 R CB -0.330 30.031 30.300 0.101 0.000 0.851 178 R HN 0.398 nan 8.270 nan 0.000 0.434 179 K N 0.541 121.013 120.400 0.120 0.000 2.097 179 K HA -0.144 4.014 4.320 -0.270 0.000 0.206 179 K C 2.016 178.683 176.600 0.112 0.000 1.049 179 K CA 1.282 57.625 56.287 0.093 0.000 0.933 179 K CB -0.033 32.504 32.500 0.062 0.000 0.717 179 K HN 0.156 nan 8.250 nan 0.000 0.442 180 K N 0.604 121.068 120.400 0.107 0.000 2.057 180 K HA -0.101 4.057 4.320 -0.270 0.000 0.207 180 K C 2.108 178.899 176.600 0.318 0.000 1.049 180 K CA 1.155 57.517 56.287 0.125 0.000 0.931 180 K CB -0.105 32.331 32.500 -0.106 0.000 0.714 180 K HN -0.069 nan 8.250 nan 0.000 0.440 181 V N 1.734 121.877 119.914 0.383 0.000 2.307 181 V HA -0.256 3.702 4.120 -0.270 0.000 0.245 181 V C 2.090 178.340 176.094 0.261 0.000 1.045 181 V CA 1.709 64.279 62.300 0.449 0.000 1.024 181 V CB -0.458 31.652 31.823 0.479 0.000 0.651 181 V HN 0.350 nan 8.190 nan 0.000 0.449 182 Q N -0.293 119.617 119.800 0.184 0.000 2.291 182 Q HA -0.068 4.110 4.340 -0.270 0.000 0.206 182 Q C 2.141 178.196 176.000 0.091 0.000 0.976 182 Q CA 1.387 57.250 55.803 0.101 0.000 0.875 182 Q CB -0.278 28.508 28.738 0.081 0.000 0.927 182 Q HN 0.684 nan 8.270 nan 0.000 0.450 183 A N 0.441 123.339 122.820 0.131 0.000 2.132 183 A HA 0.092 4.250 4.320 -0.270 0.000 0.213 183 A C 0.864 178.533 177.584 0.142 0.000 1.154 183 A CA -0.189 51.919 52.037 0.118 0.000 0.753 183 A CB 0.005 19.075 19.000 0.117 0.000 0.826 183 A HN 0.212 nan 8.150 nan 0.000 0.469 184 I N 1.133 121.819 120.570 0.193 0.000 2.662 184 I HA 0.004 4.012 4.170 -0.270 0.000 0.285 184 I C -1.390 174.808 176.117 0.136 0.000 1.161 184 I CA -1.257 60.172 61.300 0.216 0.000 1.415 184 I CB 0.846 39.038 38.000 0.320 0.000 1.385 184 I HN 0.098 nan 8.210 nan 0.000 0.552 185 P HA -0.327 nan 4.420 nan 0.000 0.218 185 P C 1.414 178.747 177.300 0.055 0.000 1.165 185 P CA 2.041 65.180 63.100 0.066 0.000 0.922 185 P CB 0.190 31.921 31.700 0.051 0.000 0.794 186 A N -1.173 121.679 122.820 0.054 0.000 1.933 186 A HA -0.159 3.999 4.320 -0.270 0.000 0.218 186 A C 2.332 179.950 177.584 0.057 0.000 1.175 186 A CA 1.951 54.017 52.037 0.048 0.000 0.628 186 A CB -1.626 17.380 19.000 0.010 0.000 0.814 186 A HN 0.067 nan 8.150 nan 0.000 0.444 187 V N -0.314 119.618 119.914 0.031 0.000 2.379 187 V HA -0.170 3.788 4.120 -0.270 0.000 0.245 187 V C 3.035 179.087 176.094 -0.070 0.000 1.044 187 V CA 1.689 63.916 62.300 -0.121 0.000 1.036 187 V CB -1.205 30.479 31.823 -0.232 0.000 0.664 187 V HN 0.597 nan 8.190 nan 0.000 0.453 188 A N 0.652 123.466 122.820 -0.008 0.000 1.908 188 A HA -0.309 3.849 4.320 -0.270 0.000 0.218 188 A C 2.063 179.644 177.584 -0.006 0.000 1.181 188 A CA 2.448 54.482 52.037 -0.006 0.000 0.627 188 A CB -0.883 18.130 19.000 0.022 0.000 0.818 188 A HN 0.620 nan 8.150 nan 0.000 0.445 189 N N -1.125 117.592 118.700 0.030 0.000 2.120 189 N HA -0.189 4.389 4.740 -0.270 0.000 0.188 189 N C 1.637 177.184 175.510 0.062 0.000 1.024 189 N CA 1.806 54.882 53.050 0.042 0.000 0.852 189 N CB -0.363 38.165 38.487 0.068 0.000 1.003 189 N HN 0.731 nan 8.380 nan 0.000 0.424 190 W N 0.925 122.178 121.300 -0.077 0.000 2.381 190 W HA -0.091 4.391 4.660 -0.296 0.000 0.301 190 W C 1.501 177.982 176.519 -0.064 0.000 1.205 190 W CA 0.775 58.079 57.345 -0.069 0.000 1.285 190 W CB -0.353 29.037 29.460 -0.117 0.000 1.133 190 W HN 0.078 nan 8.180 nan 0.000 0.521 191 I N 1.220 121.621 120.570 -0.282 0.000 2.264 191 I HA -0.351 3.657 4.170 -0.270 0.000 0.248 191 I C 2.579 178.526 176.117 -0.283 0.000 1.111 191 I CA 1.813 62.924 61.300 -0.314 0.000 1.382 191 I CB -0.576 37.343 38.000 -0.135 0.000 1.060 191 I HN -0.051 nan 8.210 nan 0.000 0.418 192 K N 1.002 121.284 120.400 -0.197 0.000 2.167 192 K HA -0.078 4.080 4.320 -0.270 0.000 0.203 192 K C 2.151 178.640 176.600 -0.185 0.000 1.052 192 K CA 1.018 57.216 56.287 -0.149 0.000 0.956 192 K CB 0.141 32.591 32.500 -0.083 0.000 0.735 192 K HN 0.217 nan 8.250 nan 0.000 0.451 193 R N 0.607 120.961 120.500 -0.244 0.000 2.223 193 R HA 0.057 4.235 4.340 -0.270 0.000 0.198 193 R C 0.381 176.455 176.300 -0.376 0.000 0.984 193 R CA -0.091 55.870 56.100 -0.231 0.000 1.018 193 R CB 0.115 30.344 30.300 -0.117 0.000 0.945 193 R HN 0.196 nan 8.270 nan 0.000 0.479 194 R N 2.298 122.356 120.500 -0.738 0.000 2.734 194 R HA 0.128 4.306 4.340 -0.270 0.000 0.266 194 R C -2.430 173.651 176.300 -0.365 0.000 1.044 194 R CA -1.355 54.227 56.100 -0.864 0.000 1.128 194 R CB -0.597 28.890 30.300 -1.356 0.000 1.010 194 R HN -0.245 nan 8.270 nan 0.000 0.461 195 P HA -0.029 nan 4.420 nan 0.000 0.268 195 P C -1.000 176.251 177.300 -0.082 0.000 1.204 195 P CA 0.140 63.188 63.100 -0.087 0.000 0.768 195 P CB 0.559 32.255 31.700 -0.008 0.000 0.842 196 Q N 1.607 121.367 119.800 -0.067 0.000 2.323 196 Q HA 0.341 4.519 4.340 -0.270 0.000 0.257 196 Q C 0.144 176.126 176.000 -0.030 0.000 1.022 196 Q CA -0.037 55.733 55.803 -0.056 0.000 0.919 196 Q CB 0.479 29.183 28.738 -0.057 0.000 1.220 196 Q HN 0.501 nan 8.270 nan 0.000 0.427 197 T N -1.471 113.073 114.554 -0.017 0.000 2.906 197 T HA 0.333 4.521 4.350 -0.270 0.000 0.295 197 T C 0.549 175.243 174.700 -0.010 0.000 1.075 197 T CA -1.007 61.090 62.100 -0.006 0.000 1.005 197 T CB 1.827 70.706 68.868 0.018 0.000 1.136 197 T HN 0.313 nan 8.240 nan 0.000 0.498 198 K N 0.576 120.966 120.400 -0.016 0.000 2.002 198 K HA 0.196 4.354 4.320 -0.270 0.000 0.209 198 K C 0.572 177.173 176.600 0.003 0.000 1.048 198 K CA 1.283 57.556 56.287 -0.024 0.000 0.930 198 K CB -0.681 31.802 32.500 -0.028 0.000 0.714 198 K HN 0.690 nan 8.250 nan 0.000 0.438 199 L N 0.000 121.239 121.223 0.027 0.000 2.949 199 L HA 0.000 4.178 4.340 -0.270 0.000 0.249 199 L CA 0.000 54.877 54.840 0.062 0.000 0.813 199 L CB 0.000 42.088 42.059 0.049 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502