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 1d6v_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIKMTQSPSS MYASLGERVT ITcKASQDIN SYLSWFQQKP GKSPKTLIYR DATA SEQUENCE ANRLVDGVPS RFSGSGSGQD YSLTISSLEY EDMGIYYcLQ YDEFPYTFGS DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN R 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.324 176.300 0.040 0.000 2.045 1 D CA 0.000 54.027 54.000 0.045 0.000 0.868 1 D CB 0.000 40.831 40.800 0.051 0.000 0.688 2 I N 2.801 123.395 120.570 0.039 0.000 2.452 2 I HA 0.074 4.162 4.170 -0.137 0.000 0.287 2 I C 0.281 176.416 176.117 0.031 0.000 1.079 2 I CA -0.084 61.232 61.300 0.027 0.000 1.387 2 I CB 0.837 38.842 38.000 0.007 0.000 1.404 2 I HN -0.073 nan 8.210 nan 0.000 0.522 3 K N 8.180 128.601 120.400 0.035 0.000 2.258 3 K HA 0.337 4.574 4.320 -0.137 0.000 0.284 3 K C -0.730 175.896 176.600 0.044 0.000 1.051 3 K CA -0.129 56.185 56.287 0.044 0.000 0.923 3 K CB 0.613 33.141 32.500 0.046 0.000 1.046 3 K HN 0.357 nan 8.250 nan 0.000 0.474 4 M N 4.055 123.687 119.600 0.052 0.000 2.061 4 M HA 0.210 4.608 4.480 -0.137 0.000 0.346 4 M C -0.715 175.635 176.300 0.083 0.000 1.112 4 M CA -0.266 55.066 55.300 0.053 0.000 1.021 4 M CB 0.871 33.492 32.600 0.035 0.000 1.530 4 M HN 0.505 nan 8.290 nan 0.000 0.437 5 T N 3.378 117.984 114.554 0.087 0.000 2.781 5 T HA 0.354 4.622 4.350 -0.137 0.000 0.305 5 T C 0.067 174.840 174.700 0.121 0.000 1.001 5 T CA -0.411 61.746 62.100 0.095 0.000 0.950 5 T CB 1.017 69.933 68.868 0.079 0.000 0.955 5 T HN 0.511 nan 8.240 nan 0.000 0.471 6 Q N 2.120 122.002 119.800 0.138 0.000 2.241 6 Q HA 0.599 4.857 4.340 -0.137 0.000 0.254 6 Q C -0.865 175.220 176.000 0.143 0.000 0.917 6 Q CA -0.423 55.488 55.803 0.180 0.000 0.919 6 Q CB 0.949 29.814 28.738 0.212 0.000 1.237 6 Q HN 0.598 nan 8.270 nan 0.000 0.434 7 S N 3.802 119.587 115.700 0.142 0.000 2.549 7 S HA 0.626 5.014 4.470 -0.137 0.000 0.280 7 S C -2.623 172.019 174.600 0.071 0.000 1.109 7 S CA -0.998 57.255 58.200 0.089 0.000 0.905 7 S CB 2.034 65.276 63.200 0.070 0.000 1.081 7 S HN 0.563 nan 8.310 nan 0.000 0.477 8 P HA 0.288 nan 4.420 nan 0.000 0.281 8 P C 0.505 177.823 177.300 0.030 0.000 1.281 8 P CA -0.532 62.586 63.100 0.029 0.000 0.811 8 P CB 0.879 32.586 31.700 0.010 0.000 1.154 9 S N -0.675 115.036 115.700 0.019 0.000 2.436 9 S HA 0.032 4.420 4.470 -0.137 0.000 0.228 9 S C 0.802 175.392 174.600 -0.016 0.000 1.014 9 S CA 0.655 58.863 58.200 0.014 0.000 0.950 9 S CB -0.771 62.438 63.200 0.015 0.000 0.784 9 S HN 0.721 nan 8.310 nan 0.000 0.504 10 S N -0.203 115.473 115.700 -0.040 0.000 2.570 10 S HA 0.735 5.123 4.470 -0.137 0.000 0.270 10 S C -1.012 173.519 174.600 -0.115 0.000 1.149 10 S CA -0.916 57.228 58.200 -0.093 0.000 0.837 10 S CB 1.748 64.861 63.200 -0.145 0.000 1.124 10 S HN 0.436 nan 8.310 nan 0.000 0.465 11 M N 1.721 121.227 119.600 -0.157 0.000 2.520 11 M HA 0.482 4.880 4.480 -0.137 0.000 0.280 11 M C -2.447 173.747 176.300 -0.177 0.000 1.232 11 M CA -0.547 54.682 55.300 -0.119 0.000 0.892 11 M CB 2.101 34.683 32.600 -0.029 0.000 1.728 11 M HN 0.963 nan 8.290 nan 0.000 0.475 12 Y N 1.630 121.991 120.300 0.101 0.000 2.331 12 Y HA 0.750 5.218 4.550 -0.136 0.000 0.338 12 Y C 0.093 176.061 175.900 0.113 0.000 0.976 12 Y CA -0.477 57.713 58.100 0.150 0.000 1.137 12 Y CB 1.836 40.426 38.460 0.216 0.000 1.172 12 Y HN 0.747 nan 8.280 nan 0.000 0.478 13 A N 2.039 125.014 122.820 0.258 0.000 2.532 13 A HA 0.756 4.994 4.320 -0.137 0.000 0.290 13 A C -1.034 176.633 177.584 0.139 0.000 1.143 13 A CA -0.763 51.366 52.037 0.154 0.000 0.728 13 A CB 1.795 20.844 19.000 0.081 0.000 1.317 13 A HN 0.502 nan 8.150 nan 0.000 0.414 14 S N -0.569 115.183 115.700 0.086 0.000 2.638 14 S HA 0.577 4.964 4.470 -0.137 0.000 0.298 14 S C -0.247 174.383 174.600 0.050 0.000 1.111 14 S CA -0.583 57.656 58.200 0.064 0.000 1.027 14 S CB 0.755 63.977 63.200 0.037 0.000 1.064 14 S HN 1.725 nan 8.310 nan 0.000 0.525 15 L N 3.868 125.121 121.223 0.050 0.000 2.490 15 L HA 0.541 4.799 4.340 -0.137 0.000 0.274 15 L C 1.219 178.096 176.870 0.012 0.000 1.201 15 L CA 1.824 56.689 54.840 0.041 0.000 0.869 15 L CB -0.207 41.877 42.059 0.041 0.000 1.123 15 L HN 1.036 nan 8.230 nan 0.000 0.484 16 G N 1.994 110.793 108.800 -0.002 0.000 2.241 16 G HA2 -0.228 3.650 3.960 -0.137 0.000 0.244 16 G HA3 -0.228 3.650 3.960 -0.137 0.000 0.244 16 G C 0.313 175.195 174.900 -0.029 0.000 0.998 16 G CA 0.287 45.376 45.100 -0.018 0.000 0.621 16 G HN 0.787 nan 8.290 nan 0.000 0.519 17 E N 0.273 120.459 120.200 -0.023 0.000 2.374 17 E HA 0.446 4.714 4.350 -0.137 0.000 0.260 17 E C 0.516 177.079 176.600 -0.063 0.000 1.101 17 E CA -0.629 55.752 56.400 -0.032 0.000 0.907 17 E CB 0.849 30.541 29.700 -0.013 0.000 1.014 17 E HN 0.343 nan 8.360 nan 0.000 0.427 18 R N 1.340 121.799 120.500 -0.069 0.000 2.254 18 R HA 0.277 4.535 4.340 -0.137 0.000 0.318 18 R C -1.282 174.955 176.300 -0.104 0.000 1.031 18 R CA -0.325 55.715 56.100 -0.100 0.000 0.905 18 R CB 0.656 30.904 30.300 -0.085 0.000 1.050 18 R HN 0.223 nan 8.270 nan 0.000 0.456 19 V N 3.825 123.649 119.914 -0.150 0.000 2.495 19 V HA 0.390 4.427 4.120 -0.137 0.000 0.298 19 V C -0.338 175.641 176.094 -0.192 0.000 1.031 19 V CA -0.556 61.652 62.300 -0.153 0.000 0.871 19 V CB 2.112 33.829 31.823 -0.177 0.000 0.988 19 V HN 0.844 nan 8.190 nan 0.000 0.432 20 T N 6.038 120.498 114.554 -0.156 0.000 2.824 20 T HA 0.689 4.956 4.350 -0.137 0.000 0.282 20 T C -0.533 174.067 174.700 -0.166 0.000 0.993 20 T CA -0.188 61.808 62.100 -0.174 0.000 0.967 20 T CB 1.186 69.985 68.868 -0.116 0.000 0.960 20 T HN 0.381 nan 8.240 nan 0.000 0.441 21 I N 2.185 122.612 120.570 -0.239 0.000 2.474 21 I HA 0.411 4.499 4.170 -0.137 0.000 0.294 21 I C 0.141 176.224 176.117 -0.058 0.000 1.005 21 I CA -0.637 60.566 61.300 -0.162 0.000 1.113 21 I CB 2.216 40.073 38.000 -0.238 0.000 1.289 21 I HN 0.458 nan 8.210 nan 0.000 0.436 22 T N 4.537 119.154 114.554 0.105 0.000 2.823 22 T HA 0.332 4.600 4.350 -0.137 0.000 0.279 22 T C -1.060 173.848 174.700 0.346 0.000 0.998 22 T CA -0.329 61.895 62.100 0.206 0.000 0.994 22 T CB 1.253 70.189 68.868 0.113 0.000 0.960 22 T HN 0.618 nan 8.240 nan 0.000 0.448 23 c N 4.546 123.408 118.600 0.437 0.000 2.441 23 c HA 0.682 5.170 4.570 -0.137 0.000 0.318 23 c C -0.937 173.307 174.090 0.257 0.000 1.222 23 c CA -0.774 55.749 56.329 0.324 0.000 1.474 23 c CB -0.091 42.545 42.510 0.209 0.000 2.125 23 c HN 0.906 nan 8.230 nan 0.000 0.479 24 K N 4.369 124.873 120.400 0.173 0.000 2.413 24 K HA 0.681 4.919 4.320 -0.137 0.000 0.257 24 K C -0.529 176.139 176.600 0.113 0.000 0.946 24 K CA -0.138 56.238 56.287 0.149 0.000 0.823 24 K CB 1.926 34.487 32.500 0.102 0.000 1.109 24 K HN 0.778 nan 8.250 nan 0.000 0.427 25 A N 1.244 124.137 122.820 0.122 0.000 2.310 25 A HA 0.228 4.466 4.320 -0.137 0.000 0.299 25 A C 1.067 178.687 177.584 0.061 0.000 1.147 25 A CA -0.470 51.610 52.037 0.071 0.000 0.818 25 A CB 0.559 19.599 19.000 0.067 0.000 1.096 25 A HN 0.831 nan 8.150 nan 0.000 0.495 26 S N 0.836 116.562 115.700 0.043 0.000 2.507 26 S HA -0.025 4.363 4.470 -0.137 0.000 0.235 26 S C 0.622 175.242 174.600 0.034 0.000 0.988 26 S CA 1.011 59.234 58.200 0.038 0.000 0.944 26 S CB -0.494 62.726 63.200 0.033 0.000 0.762 26 S HN 0.924 nan 8.310 nan 0.000 0.526 27 Q N -0.249 119.572 119.800 0.034 0.000 2.501 27 Q HA 0.424 4.682 4.340 -0.137 0.000 0.288 27 Q C -2.070 173.956 176.000 0.043 0.000 1.051 27 Q CA -1.104 54.717 55.803 0.031 0.000 0.788 27 Q CB 0.743 29.495 28.738 0.023 0.000 1.469 27 Q HN -0.021 nan 8.270 nan 0.000 0.416 28 D N 2.155 122.579 120.400 0.041 0.000 2.434 28 D HA 0.111 4.668 4.640 -0.137 0.000 0.252 28 D C 0.700 177.032 176.300 0.053 0.000 1.185 28 D CA 0.394 54.427 54.000 0.055 0.000 0.886 28 D CB 0.805 41.627 40.800 0.036 0.000 1.148 28 D HN 0.595 nan 8.370 nan 0.000 0.483 29 I N -0.696 119.919 120.570 0.075 0.000 3.941 29 I HA 0.133 4.221 4.170 -0.137 0.000 0.335 29 I C 0.634 176.777 176.117 0.044 0.000 1.402 29 I CA -0.478 60.837 61.300 0.024 0.000 1.112 29 I CB -0.319 37.626 38.000 -0.092 0.000 1.043 29 I HN 0.345 nan 8.210 nan 0.000 0.395 30 N N 2.206 120.937 118.700 0.052 0.000 2.721 30 N HA -0.282 4.376 4.740 -0.137 0.000 0.249 30 N C 0.208 175.548 175.510 -0.282 0.000 1.072 30 N CA 0.568 53.591 53.050 -0.045 0.000 0.710 30 N CB -0.422 38.084 38.487 0.032 0.000 0.993 30 N HN 0.584 nan 8.380 nan 0.000 0.547 31 S N -2.233 113.395 115.700 -0.121 0.000 3.490 31 S HA -0.252 4.136 4.470 -0.137 0.000 0.301 31 S C -0.454 173.814 174.600 -0.553 0.000 1.233 31 S CA 0.991 59.053 58.200 -0.231 0.000 0.914 31 S CB -1.563 61.533 63.200 -0.173 0.000 1.047 31 S HN 0.562 nan 8.310 nan 0.000 0.602 32 Y N 0.890 120.877 120.300 -0.522 0.000 2.821 32 Y HA 0.627 5.093 4.550 -0.140 0.000 0.331 32 Y C 0.223 175.295 175.900 -1.381 0.000 1.251 32 Y CA -0.398 57.074 58.100 -1.046 0.000 1.494 32 Y CB 0.463 38.329 38.460 -0.990 0.000 1.493 32 Y HN 0.410 nan 8.280 nan 0.000 0.496 33 L N 0.828 121.551 121.223 -0.832 0.000 2.431 33 L HA 0.703 4.960 4.340 -0.137 0.000 0.266 33 L C -0.801 175.897 176.870 -0.287 0.000 0.978 33 L CA -0.218 54.221 54.840 -0.669 0.000 0.822 33 L CB 1.870 43.384 42.059 -0.909 0.000 1.310 33 L HN 0.155 nan 8.230 nan 0.000 0.409 34 S N 2.057 117.630 115.700 -0.211 0.000 2.638 34 S HA 0.658 5.046 4.470 -0.137 0.000 0.302 34 S C -1.852 172.402 174.600 -0.578 0.000 1.096 34 S CA -0.365 57.692 58.200 -0.239 0.000 0.953 34 S CB 1.467 64.526 63.200 -0.234 0.000 1.107 34 S HN 0.568 nan 8.310 nan 0.000 0.503 35 W N 1.301 122.364 121.300 -0.394 0.000 2.739 35 W HA 0.664 5.227 4.660 -0.161 0.000 0.331 35 W C -1.308 174.936 176.519 -0.459 0.000 1.049 35 W CA -0.486 56.733 57.345 -0.209 0.000 1.234 35 W CB 1.009 30.465 29.460 -0.007 0.000 1.404 35 W HN 0.459 nan 8.180 nan 0.000 0.477 36 F N 1.522 121.781 119.950 0.515 0.000 2.561 36 F HA 0.486 4.934 4.527 -0.131 0.000 0.321 36 F C 0.018 176.010 175.800 0.320 0.000 1.065 36 F CA -1.239 56.978 58.000 0.361 0.000 0.934 36 F CB 2.038 41.246 39.000 0.346 0.000 1.215 36 F HN 0.153 nan 8.300 nan 0.000 0.471 37 Q N 2.112 122.078 119.800 0.276 0.000 2.356 37 Q HA 0.439 4.696 4.340 -0.137 0.000 0.270 37 Q C -1.700 174.274 176.000 -0.043 0.000 1.058 37 Q CA -0.781 54.956 55.803 -0.110 0.000 0.802 37 Q CB 2.440 31.088 28.738 -0.150 0.000 1.303 37 Q HN 0.795 nan 8.270 nan 0.000 0.444 38 Q N 3.259 122.982 119.800 -0.129 0.000 2.292 38 Q HA 0.411 4.669 4.340 -0.137 0.000 0.270 38 Q C -1.617 174.335 176.000 -0.079 0.000 1.024 38 Q CA -0.518 55.270 55.803 -0.025 0.000 0.768 38 Q CB 1.712 30.505 28.738 0.092 0.000 1.250 38 Q HN 0.530 nan 8.270 nan 0.000 0.447 39 K N 3.468 123.834 120.400 -0.056 0.000 2.123 39 K HA 0.529 4.767 4.320 -0.137 0.000 0.248 39 K C -2.532 174.052 176.600 -0.026 0.000 0.969 39 K CA -2.105 54.150 56.287 -0.053 0.000 0.882 39 K CB 1.168 33.639 32.500 -0.048 0.000 1.080 39 K HN 0.430 nan 8.250 nan 0.000 0.441 40 P HA -0.094 nan 4.420 nan 0.000 0.261 40 P C 0.405 177.702 177.300 -0.005 0.000 1.173 40 P CA 1.044 64.141 63.100 -0.006 0.000 0.760 40 P CB 0.266 31.966 31.700 0.000 0.000 0.783 41 G N 1.802 110.600 108.800 -0.003 0.000 2.175 41 G HA2 -0.288 3.590 3.960 -0.137 0.000 0.265 41 G HA3 -0.288 3.590 3.960 -0.137 0.000 0.265 41 G C 0.081 174.976 174.900 -0.008 0.000 0.979 41 G CA 0.265 45.362 45.100 -0.005 0.000 0.663 41 G HN 0.559 nan 8.290 nan 0.000 0.533 42 K N 0.146 120.540 120.400 -0.010 0.000 2.295 42 K HA 0.617 4.855 4.320 -0.137 0.000 0.239 42 K C 0.406 176.997 176.600 -0.014 0.000 0.991 42 K CA -0.309 55.972 56.287 -0.010 0.000 0.845 42 K CB 1.596 34.092 32.500 -0.007 0.000 1.197 42 K HN 0.192 nan 8.250 nan 0.000 0.441 43 S N 1.525 117.217 115.700 -0.014 0.000 2.600 43 S HA 0.232 4.619 4.470 -0.137 0.000 0.265 43 S C -2.271 172.326 174.600 -0.005 0.000 1.325 43 S CA -1.062 57.126 58.200 -0.021 0.000 1.002 43 S CB -0.061 63.129 63.200 -0.017 0.000 0.921 43 S HN 0.342 nan 8.310 nan 0.000 0.554 44 P HA 0.397 nan 4.420 nan 0.000 0.272 44 P C -0.818 176.543 177.300 0.102 0.000 1.240 44 P CA -0.500 62.628 63.100 0.048 0.000 0.791 44 P CB 0.428 32.120 31.700 -0.013 0.000 0.978 45 K N -0.007 120.502 120.400 0.182 0.000 2.482 45 K HA 0.373 4.611 4.320 -0.137 0.000 0.251 45 K C -1.110 175.654 176.600 0.272 0.000 0.936 45 K CA -0.405 55.983 56.287 0.169 0.000 0.791 45 K CB 0.977 33.519 32.500 0.070 0.000 1.213 45 K HN 0.286 nan 8.250 nan 0.000 0.428 46 T N 5.108 119.828 114.554 0.276 0.000 2.834 46 T HA 0.148 4.415 4.350 -0.137 0.000 0.298 46 T C 1.118 175.824 174.700 0.010 0.000 0.966 46 T CA -0.104 62.062 62.100 0.110 0.000 1.141 46 T CB 0.425 69.362 68.868 0.115 0.000 0.905 46 T HN 0.517 nan 8.240 nan 0.000 0.535 47 L N 2.669 123.864 121.223 -0.045 0.000 2.362 47 L HA 0.469 4.726 4.340 -0.137 0.000 0.204 47 L C 0.515 177.410 176.870 0.041 0.000 1.060 47 L CA 0.493 55.305 54.840 -0.045 0.000 0.827 47 L CB 0.193 42.196 42.059 -0.093 0.000 1.027 47 L HN 0.511 nan 8.230 nan 0.000 0.474 48 I N -0.947 119.673 120.570 0.084 0.000 2.686 48 I HA 0.276 4.364 4.170 -0.137 0.000 0.295 48 I C -1.339 174.881 176.117 0.171 0.000 1.114 48 I CA -0.855 60.531 61.300 0.143 0.000 1.038 48 I CB 2.570 40.702 38.000 0.219 0.000 1.238 48 I HN -0.057 nan 8.210 nan 0.000 0.420 49 Y N 2.414 122.737 120.300 0.039 0.000 2.576 49 Y HA 0.728 5.180 4.550 -0.164 0.000 0.346 49 Y C 0.392 176.351 175.900 0.097 0.000 1.018 49 Y CA -1.726 56.413 58.100 0.064 0.000 1.050 49 Y CB 0.968 39.454 38.460 0.044 0.000 1.280 49 Y HN 0.573 nan 8.280 nan 0.000 0.474 50 R N 1.688 122.336 120.500 0.246 0.000 3.416 50 R HA -0.248 4.009 4.340 -0.137 0.000 0.263 50 R C 0.744 176.990 176.300 -0.091 0.000 1.053 50 R CA 1.315 57.432 56.100 0.028 0.000 0.705 50 R CB -1.640 28.661 30.300 0.003 0.000 1.124 50 R HN 1.961 nan 8.270 nan 0.000 0.444 51 A N -1.447 121.343 122.820 -0.051 0.000 3.925 51 A HA -0.432 3.806 4.320 -0.137 0.000 0.247 51 A C 1.034 178.692 177.584 0.123 0.000 0.630 51 A CA 2.250 54.328 52.037 0.068 0.000 1.174 51 A CB -1.763 17.329 19.000 0.154 0.000 1.222 51 A HN 1.255 nan 8.150 nan 0.000 0.676 52 N N -1.891 116.808 118.700 -0.003 0.000 2.110 52 N HA 0.192 4.850 4.740 -0.137 0.000 0.230 52 N C -0.196 175.250 175.510 -0.106 0.000 1.353 52 N CA 0.178 53.219 53.050 -0.015 0.000 0.807 52 N CB 0.112 38.595 38.487 -0.007 0.000 1.244 52 N HN 0.605 nan 8.380 nan 0.000 0.504 53 R N 0.889 121.235 120.500 -0.258 0.000 2.202 53 R HA 0.291 4.548 4.340 -0.137 0.000 0.334 53 R C -0.463 175.681 176.300 -0.259 0.000 1.036 53 R CA -0.676 55.185 56.100 -0.398 0.000 0.878 53 R CB 1.585 31.327 30.300 -0.929 0.000 1.067 53 R HN 0.179 nan 8.270 nan 0.000 0.457 54 L N 4.467 125.644 121.223 -0.077 0.000 2.418 54 L HA 0.095 4.353 4.340 -0.137 0.000 0.274 54 L C 0.039 176.979 176.870 0.118 0.000 1.135 54 L CA -0.139 54.722 54.840 0.034 0.000 0.870 54 L CB 1.033 43.119 42.059 0.045 0.000 1.154 54 L HN 0.368 nan 8.230 nan 0.000 0.462 55 V N 4.547 124.564 119.914 0.172 0.000 2.673 55 V HA -0.108 3.930 4.120 -0.137 0.000 0.303 55 V C 0.465 176.631 176.094 0.119 0.000 1.046 55 V CA -0.128 62.297 62.300 0.208 0.000 1.126 55 V CB 1.218 33.123 31.823 0.137 0.000 0.934 55 V HN 0.763 nan 8.190 nan 0.000 0.487 56 D N 3.759 124.226 120.400 0.113 0.000 2.533 56 D HA 0.331 4.889 4.640 -0.137 0.000 0.236 56 D C 1.110 177.442 176.300 0.053 0.000 1.137 56 D CA 1.680 55.724 54.000 0.074 0.000 0.867 56 D CB 0.479 41.317 40.800 0.062 0.000 1.170 56 D HN 0.910 nan 8.370 nan 0.000 0.474 57 G N 1.954 110.783 108.800 0.048 0.000 2.213 57 G HA2 -0.232 3.646 3.960 -0.137 0.000 0.236 57 G HA3 -0.232 3.646 3.960 -0.137 0.000 0.236 57 G C 0.271 175.193 174.900 0.038 0.000 0.991 57 G CA 0.102 45.226 45.100 0.040 0.000 0.629 57 G HN 0.632 nan 8.290 nan 0.000 0.517 58 V N 2.739 122.675 119.914 0.036 0.000 2.546 58 V HA 0.455 4.493 4.120 -0.137 0.000 0.284 58 V C -1.316 174.830 176.094 0.087 0.000 1.050 58 V CA -1.259 61.053 62.300 0.019 0.000 0.981 58 V CB 1.320 33.114 31.823 -0.048 0.000 0.990 58 V HN 0.148 nan 8.190 nan 0.000 0.474 59 P HA 0.027 nan 4.420 nan 0.000 0.265 59 P C 0.702 178.132 177.300 0.217 0.000 1.187 59 P CA 0.139 63.350 63.100 0.185 0.000 0.766 59 P CB 0.450 32.301 31.700 0.251 0.000 0.820 60 S N 2.795 118.572 115.700 0.129 0.000 2.603 60 S HA -0.123 4.264 4.470 -0.137 0.000 0.229 60 S C 1.416 176.058 174.600 0.070 0.000 0.972 60 S CA 0.115 58.374 58.200 0.098 0.000 0.935 60 S CB -0.667 62.564 63.200 0.052 0.000 0.769 60 S HN 0.540 nan 8.310 nan 0.000 0.536 61 R N -0.091 120.442 120.500 0.055 0.000 2.285 61 R HA 0.117 4.375 4.340 -0.137 0.000 0.213 61 R C -0.510 175.653 176.300 -0.229 0.000 1.068 61 R CA 0.352 56.389 56.100 -0.104 0.000 1.004 61 R CB -0.516 29.672 30.300 -0.185 0.000 0.873 61 R HN 0.405 nan 8.270 nan 0.000 0.467 62 F N 2.017 121.944 119.950 -0.039 0.000 2.404 62 F HA 0.301 4.890 4.527 0.103 0.000 0.345 62 F C 0.412 176.167 175.800 -0.075 0.000 1.110 62 F CA -0.304 57.654 58.000 -0.070 0.000 1.130 62 F CB 1.686 40.665 39.000 -0.035 0.000 1.129 62 F HN 0.074 nan 8.300 nan 0.000 0.500 63 S N 1.203 116.919 115.700 0.026 0.000 2.588 63 S HA 0.925 5.312 4.470 -0.137 0.000 0.275 63 S C -0.652 173.916 174.600 -0.053 0.000 1.130 63 S CA -0.905 57.296 58.200 0.002 0.000 0.855 63 S CB 1.734 64.918 63.200 -0.028 0.000 1.116 63 S HN 0.888 nan 8.310 nan 0.000 0.472 64 G N 0.201 108.996 108.800 -0.008 0.000 2.498 64 G HA2 0.771 4.649 3.960 -0.137 0.000 0.312 64 G HA3 0.771 4.649 3.960 -0.137 0.000 0.312 64 G C -0.645 174.295 174.900 0.066 0.000 1.230 64 G CA -0.440 44.672 45.100 0.020 0.000 0.968 64 G HN 1.569 nan 8.290 nan 0.000 0.481 65 S N -1.048 114.719 115.700 0.112 0.000 2.688 65 S HA 0.954 5.342 4.470 -0.137 0.000 0.275 65 S C 0.023 174.682 174.600 0.098 0.000 1.175 65 S CA 0.139 58.382 58.200 0.072 0.000 0.818 65 S CB 1.531 64.731 63.200 0.001 0.000 1.157 65 S HN 2.673 nan 8.310 nan 0.000 0.482 66 G N -0.119 108.653 108.800 -0.046 0.000 2.525 66 G HA2 0.453 4.331 3.960 -0.137 0.000 0.685 66 G HA3 0.453 4.331 3.960 -0.137 0.000 0.685 66 G C -0.462 174.195 174.900 -0.405 0.000 1.290 66 G CA 0.206 45.126 45.100 -0.300 0.000 0.915 66 G HN 2.440 nan 8.290 nan 0.000 0.548 67 S N -1.708 113.563 115.700 -0.715 0.000 2.655 67 S HA 0.956 5.344 4.470 -0.137 0.000 0.266 67 S C 1.218 175.558 174.600 -0.434 0.000 1.149 67 S CA 0.669 58.623 58.200 -0.410 0.000 0.818 67 S CB 1.080 64.183 63.200 -0.163 0.000 1.130 67 S HN 3.133 nan 8.310 nan 0.000 0.476 68 G N 1.416 110.148 108.800 -0.113 0.000 2.574 68 G HA2 -0.311 3.566 3.960 -0.137 0.000 0.301 68 G HA3 -0.311 3.566 3.960 -0.137 0.000 0.301 68 G C 0.348 175.283 174.900 0.058 0.000 1.166 68 G CA 0.822 45.895 45.100 -0.045 0.000 0.971 68 G HN 1.002 nan 8.290 nan 0.000 0.542 69 Q N 0.821 120.622 119.800 0.002 0.000 2.217 69 Q HA 0.284 4.542 4.340 -0.137 0.000 0.217 69 Q C -0.638 175.418 176.000 0.093 0.000 0.844 69 Q CA 0.382 56.259 55.803 0.123 0.000 0.957 69 Q CB 0.912 29.689 28.738 0.063 0.000 1.127 69 Q HN 0.605 nan 8.270 nan 0.000 0.503 70 D N 0.202 120.463 120.400 -0.232 0.000 2.425 70 D HA 0.369 4.926 4.640 -0.137 0.000 0.240 70 D C -1.240 174.742 176.300 -0.530 0.000 1.080 70 D CA -0.205 53.674 54.000 -0.203 0.000 0.836 70 D CB 0.879 41.598 40.800 -0.134 0.000 1.125 70 D HN -0.056 nan 8.370 nan 0.000 0.525 71 Y N 0.323 120.685 120.300 0.104 0.000 2.605 71 Y HA 0.702 5.170 4.550 -0.137 0.000 0.343 71 Y C 0.203 176.265 175.900 0.270 0.000 1.036 71 Y CA -0.895 57.314 58.100 0.182 0.000 1.065 71 Y CB 2.244 40.835 38.460 0.218 0.000 1.288 71 Y HN 0.372 nan 8.280 nan 0.000 0.481 72 S N 0.843 116.791 115.700 0.414 0.000 2.565 72 S HA 0.718 5.106 4.470 -0.137 0.000 0.269 72 S C -2.255 172.237 174.600 -0.181 0.000 1.153 72 S CA -0.823 57.465 58.200 0.146 0.000 0.835 72 S CB 1.913 65.115 63.200 0.003 0.000 1.122 72 S HN 0.672 nan 8.310 nan 0.000 0.462 73 L N 1.155 121.952 121.223 -0.710 0.000 2.346 73 L HA 0.870 5.128 4.340 -0.137 0.000 0.276 73 L C -0.879 175.684 176.870 -0.511 0.000 1.006 73 L CA 0.303 54.586 54.840 -0.927 0.000 0.817 73 L CB 1.960 42.973 42.059 -1.743 0.000 1.272 73 L HN 0.948 nan 8.230 nan 0.000 0.421 74 T N 5.955 120.295 114.554 -0.357 0.000 2.861 74 T HA 0.602 4.870 4.350 -0.137 0.000 0.287 74 T C -0.466 174.031 174.700 -0.337 0.000 1.003 74 T CA -0.181 61.742 62.100 -0.295 0.000 0.977 74 T CB 1.214 69.962 68.868 -0.201 0.000 0.996 74 T HN 0.452 nan 8.240 nan 0.000 0.448 75 I N 2.893 123.226 120.570 -0.395 0.000 2.354 75 I HA 0.178 4.266 4.170 -0.137 0.000 0.286 75 I C 1.638 177.551 176.117 -0.340 0.000 1.007 75 I CA -0.498 60.476 61.300 -0.545 0.000 1.167 75 I CB 1.748 39.376 38.000 -0.620 0.000 1.320 75 I HN 0.810 nan 8.210 nan 0.000 0.458 76 S N 3.113 118.645 115.700 -0.280 0.000 2.399 76 S HA -0.106 4.282 4.470 -0.137 0.000 0.231 76 S C 0.915 175.428 174.600 -0.145 0.000 1.022 76 S CA 0.647 58.742 58.200 -0.176 0.000 0.983 76 S CB 0.012 63.133 63.200 -0.131 0.000 0.803 76 S HN 0.595 nan 8.310 nan 0.000 0.480 77 S N 0.378 115.983 115.700 -0.158 0.000 2.680 77 S HA 0.487 4.874 4.470 -0.137 0.000 0.262 77 S C -0.955 173.577 174.600 -0.114 0.000 1.138 77 S CA -0.872 57.264 58.200 -0.105 0.000 1.072 77 S CB 0.660 63.817 63.200 -0.073 0.000 1.097 77 S HN 0.406 nan 8.310 nan 0.000 0.468 78 L N 4.502 125.667 121.223 -0.096 0.000 2.490 78 L HA 0.421 4.679 4.340 -0.137 0.000 0.274 78 L C 0.241 177.104 176.870 -0.012 0.000 1.201 78 L CA 1.234 56.029 54.840 -0.075 0.000 0.869 78 L CB 0.361 42.400 42.059 -0.033 0.000 1.123 78 L HN 0.724 nan 8.230 nan 0.000 0.484 79 E N 2.580 122.789 120.200 0.016 0.000 2.263 79 E HA 0.071 4.339 4.350 -0.137 0.000 0.264 79 E C -0.382 176.305 176.600 0.146 0.000 0.923 79 E CA -0.649 55.800 56.400 0.082 0.000 0.802 79 E CB 1.282 31.029 29.700 0.078 0.000 1.228 79 E HN 0.603 nan 8.360 nan 0.000 0.417 80 Y N 2.359 122.683 120.300 0.040 0.000 2.207 80 Y HA -0.236 4.235 4.550 -0.132 0.000 0.287 80 Y C 1.922 177.865 175.900 0.072 0.000 1.156 80 Y CA 2.397 60.526 58.100 0.049 0.000 1.182 80 Y CB 0.089 38.569 38.460 0.032 0.000 0.979 80 Y HN 0.635 nan 8.280 nan 0.000 0.521 81 E N -1.266 118.965 120.200 0.051 0.000 2.463 81 E HA -0.173 4.095 4.350 -0.137 0.000 0.201 81 E C 0.711 177.335 176.600 0.039 0.000 1.045 81 E CA 1.174 57.571 56.400 -0.005 0.000 0.872 81 E CB -0.321 29.428 29.700 0.081 0.000 0.797 81 E HN 0.483 nan 8.360 nan 0.000 0.538 82 D N 1.338 121.794 120.400 0.094 0.000 2.340 82 D HA 0.036 4.594 4.640 -0.137 0.000 0.220 82 D C 0.756 177.175 176.300 0.199 0.000 1.039 82 D CA 0.259 54.402 54.000 0.238 0.000 0.866 82 D CB -0.113 40.836 40.800 0.248 0.000 0.913 82 D HN 0.415 nan 8.370 nan 0.000 0.523 83 M N 0.010 119.621 119.600 0.019 0.000 2.249 83 M HA 0.409 4.807 4.480 -0.137 0.000 0.340 83 M C 0.884 177.178 176.300 -0.010 0.000 1.166 83 M CA 0.362 55.663 55.300 0.002 0.000 1.115 83 M CB 0.739 33.253 32.600 -0.144 0.000 1.606 83 M HN -0.009 nan 8.290 nan 0.000 0.448 84 G N 2.296 111.098 108.800 0.004 0.000 2.332 84 G HA2 0.281 4.159 3.960 -0.137 0.000 0.265 84 G HA3 0.281 4.159 3.960 -0.137 0.000 0.265 84 G C -1.658 173.160 174.900 -0.137 0.000 1.329 84 G CA -1.138 43.910 45.100 -0.087 0.000 0.949 84 G HN 0.780 nan 8.290 nan 0.000 0.476 85 I N 0.264 120.680 120.570 -0.257 0.000 2.493 85 I HA 0.585 4.673 4.170 -0.137 0.000 0.298 85 I C -1.026 174.785 176.117 -0.510 0.000 0.998 85 I CA -0.850 60.283 61.300 -0.279 0.000 1.137 85 I CB 1.962 39.837 38.000 -0.208 0.000 1.310 85 I HN 0.451 nan 8.210 nan 0.000 0.445 86 Y N 4.269 124.459 120.300 -0.184 0.000 2.429 86 Y HA 0.581 5.029 4.550 -0.170 0.000 0.342 86 Y C -0.893 174.943 175.900 -0.107 0.000 1.004 86 Y CA -0.592 57.515 58.100 0.012 0.000 1.075 86 Y CB 1.713 40.255 38.460 0.137 0.000 1.214 86 Y HN 0.311 nan 8.280 nan 0.000 0.455 87 Y N 0.990 121.630 120.300 0.566 0.000 2.512 87 Y HA 0.578 5.039 4.550 -0.148 0.000 0.348 87 Y C -0.120 176.076 175.900 0.494 0.000 0.990 87 Y CA -1.402 57.002 58.100 0.507 0.000 1.033 87 Y CB 1.545 40.271 38.460 0.443 0.000 1.259 87 Y HN 0.755 nan 8.280 nan 0.000 0.461 88 c N 1.701 120.488 118.600 0.312 0.000 2.399 88 c HA 0.928 5.416 4.570 -0.137 0.000 0.348 88 c C -0.802 173.304 174.090 0.026 0.000 1.183 88 c CA -1.090 55.039 56.329 -0.332 0.000 2.023 88 c CB 0.938 42.840 42.510 -1.013 0.000 2.361 88 c HN 0.832 nan 8.230 nan 0.000 0.521 89 L N 2.318 123.452 121.223 -0.148 0.000 2.476 89 L HA 0.539 4.796 4.340 -0.137 0.000 0.269 89 L C -0.587 176.125 176.870 -0.263 0.000 0.965 89 L CA -0.102 54.607 54.840 -0.218 0.000 0.845 89 L CB 1.819 43.761 42.059 -0.195 0.000 1.259 89 L HN 0.989 nan 8.230 nan 0.000 0.403 90 Q N 3.614 123.241 119.800 -0.288 0.000 2.243 90 Q HA 0.490 4.748 4.340 -0.137 0.000 0.252 90 Q C -1.071 174.722 176.000 -0.345 0.000 0.909 90 Q CA -0.000 55.584 55.803 -0.365 0.000 0.922 90 Q CB 1.152 29.719 28.738 -0.285 0.000 1.215 90 Q HN 0.649 nan 8.270 nan 0.000 0.427 91 Y N -0.604 119.402 120.300 -0.490 0.000 2.666 91 Y HA 0.454 4.919 4.550 -0.142 0.000 0.264 91 Y C -0.087 175.396 175.900 -0.695 0.000 1.054 91 Y CA -0.924 56.583 58.100 -0.990 0.000 1.121 91 Y CB 0.141 37.804 38.460 -1.328 0.000 1.190 91 Y HN 0.729 nan 8.280 nan 0.000 0.587 92 D N 1.211 121.346 120.400 -0.442 0.000 2.162 92 D HA -0.039 4.519 4.640 -0.137 0.000 0.205 92 D C 0.306 176.435 176.300 -0.284 0.000 0.964 92 D CA 1.036 54.825 54.000 -0.351 0.000 0.847 92 D CB 0.545 41.261 40.800 -0.141 0.000 0.988 92 D HN 0.567 nan 8.370 nan 0.000 0.480 93 E N -0.849 119.241 120.200 -0.184 0.000 2.293 93 E HA 0.206 4.473 4.350 -0.137 0.000 0.270 93 E C -1.098 175.473 176.600 -0.048 0.000 0.879 93 E CA -0.660 55.651 56.400 -0.147 0.000 0.756 93 E CB 0.958 30.631 29.700 -0.045 0.000 1.208 93 E HN -0.032 nan 8.360 nan 0.000 0.428 94 F N 3.749 123.756 119.950 0.096 0.000 2.443 94 F HA 0.260 4.705 4.527 -0.138 0.000 0.353 94 F C -1.474 174.329 175.800 0.005 0.000 1.101 94 F CA -1.588 56.413 58.000 0.002 0.000 1.226 94 F CB 0.845 39.802 39.000 -0.072 0.000 1.140 94 F HN 0.262 nan 8.300 nan 0.000 0.557 95 P HA 0.069 nan 4.420 nan 0.000 0.280 95 P C -1.187 176.246 177.300 0.221 0.000 1.244 95 P CA -0.331 62.876 63.100 0.179 0.000 0.784 95 P CB 0.513 32.265 31.700 0.086 0.000 0.913 96 Y N 1.007 121.373 120.300 0.110 0.000 2.578 96 Y HA 0.261 4.730 4.550 -0.135 0.000 0.339 96 Y C 1.539 177.397 175.900 -0.070 0.000 1.231 96 Y CA -0.146 57.940 58.100 -0.024 0.000 1.461 96 Y CB -0.392 38.040 38.460 -0.047 0.000 1.323 96 Y HN 0.346 nan 8.280 nan 0.000 0.590 97 T N 0.198 114.763 114.554 0.019 0.000 2.916 97 T HA 0.687 4.955 4.350 -0.137 0.000 0.298 97 T C -0.914 173.743 174.700 -0.072 0.000 1.031 97 T CA -0.907 61.199 62.100 0.011 0.000 0.993 97 T CB 0.961 69.863 68.868 0.056 0.000 1.045 97 T HN 0.205 nan 8.240 nan 0.000 0.454 98 F N 1.154 121.128 119.950 0.040 0.000 2.377 98 F HA 0.640 5.078 4.527 -0.148 0.000 0.328 98 F C 1.513 177.366 175.800 0.087 0.000 1.094 98 F CA -0.178 57.852 58.000 0.050 0.000 1.093 98 F CB 1.080 40.069 39.000 -0.017 0.000 1.214 98 F HN 0.981 nan 8.300 nan 0.000 0.518 99 G N -0.095 108.910 108.800 0.341 0.000 2.634 99 G HA2 0.286 4.164 3.960 -0.137 0.000 0.255 99 G HA3 0.286 4.164 3.960 -0.137 0.000 0.255 99 G C 0.521 175.633 174.900 0.353 0.000 1.205 99 G CA -0.193 45.068 45.100 0.269 0.000 0.884 99 G HN 0.729 nan 8.290 nan 0.000 0.549 100 S N -1.022 114.831 115.700 0.256 0.000 2.603 100 S HA 0.428 4.815 4.470 -0.137 0.000 0.220 100 S C 1.157 175.905 174.600 0.246 0.000 0.967 100 S CA 0.479 58.828 58.200 0.248 0.000 0.920 100 S CB -0.529 62.763 63.200 0.153 0.000 0.773 100 S HN 2.314 nan 8.310 nan 0.000 0.529 101 G N -0.223 108.674 108.800 0.162 0.000 2.675 101 G HA2 0.059 3.937 3.960 -0.137 0.000 0.686 101 G HA3 0.059 3.937 3.960 -0.137 0.000 0.686 101 G C -0.719 174.134 174.900 -0.077 0.000 1.215 101 G CA -0.606 44.365 45.100 -0.215 0.000 0.777 101 G HN 0.419 nan 8.290 nan 0.000 0.638 102 T N 1.468 115.969 114.554 -0.088 0.000 2.881 102 T HA 0.537 4.805 4.350 -0.137 0.000 0.291 102 T C 0.074 174.782 174.700 0.013 0.000 0.990 102 T CA -0.588 61.521 62.100 0.015 0.000 0.976 102 T CB 1.648 70.572 68.868 0.093 0.000 0.970 102 T HN 0.710 nan 8.240 nan 0.000 0.438 103 K N 3.414 123.806 120.400 -0.013 0.000 2.253 103 K HA 0.523 4.761 4.320 -0.137 0.000 0.277 103 K C -0.965 175.638 176.600 0.004 0.000 1.053 103 K CA -0.785 55.493 56.287 -0.014 0.000 0.892 103 K CB 0.457 32.931 32.500 -0.045 0.000 1.102 103 K HN 0.308 nan 8.250 nan 0.000 0.469 104 L N 4.393 125.662 121.223 0.076 0.000 2.280 104 L HA 0.395 4.653 4.340 -0.137 0.000 0.287 104 L C -0.988 175.930 176.870 0.080 0.000 1.023 104 L CA 0.297 55.190 54.840 0.088 0.000 0.819 104 L CB 1.102 43.290 42.059 0.214 0.000 1.212 104 L HN 0.742 nan 8.230 nan 0.000 0.420 105 E N 3.429 123.671 120.200 0.070 0.000 2.393 105 E HA 0.485 4.753 4.350 -0.137 0.000 0.265 105 E C -1.195 175.590 176.600 0.309 0.000 0.941 105 E CA -1.132 55.378 56.400 0.183 0.000 0.801 105 E CB 2.187 32.027 29.700 0.234 0.000 1.313 105 E HN 0.398 nan 8.360 nan 0.000 0.435 106 I N 1.698 122.474 120.570 0.344 0.000 2.365 106 I HA 0.129 4.217 4.170 -0.137 0.000 0.291 106 I C 0.262 176.588 176.117 0.349 0.000 1.004 106 I CA 0.012 61.496 61.300 0.307 0.000 1.311 106 I CB 0.755 38.916 38.000 0.270 0.000 1.401 106 I HN 0.263 nan 8.210 nan 0.000 0.491 107 K N 7.076 127.628 120.400 0.252 0.000 2.185 107 K HA 0.659 4.897 4.320 -0.137 0.000 0.271 107 K C -0.218 176.283 176.600 -0.165 0.000 1.013 107 K CA -0.396 55.968 56.287 0.128 0.000 0.943 107 K CB 0.829 33.425 32.500 0.161 0.000 0.998 107 K HN 0.800 nan 8.250 nan 0.000 0.468 108 R N -0.273 119.911 120.500 -0.526 0.000 2.829 108 R HA 0.295 4.553 4.340 -0.137 0.000 0.267 108 R C -1.230 174.726 176.300 -0.572 0.000 1.051 108 R CA -0.980 54.781 56.100 -0.566 0.000 0.927 108 R CB 0.196 30.095 30.300 -0.668 0.000 1.292 108 R HN 0.606 nan 8.270 nan 0.000 0.445 109 T N -0.738 113.601 114.554 -0.359 0.000 2.910 109 T HA 0.396 4.664 4.350 -0.137 0.000 0.293 109 T C 0.562 175.238 174.700 -0.042 0.000 1.015 109 T CA -0.817 61.196 62.100 -0.146 0.000 1.094 109 T CB 1.201 70.025 68.868 -0.074 0.000 0.968 109 T HN 0.349 nan 8.240 nan 0.000 0.521 110 V N 1.850 121.852 119.914 0.147 0.000 2.694 110 V HA 0.412 4.450 4.120 -0.137 0.000 0.306 110 V C 0.744 176.973 176.094 0.225 0.000 1.054 110 V CA 0.224 62.700 62.300 0.293 0.000 1.161 110 V CB -0.298 31.650 31.823 0.210 0.000 0.916 110 V HN 1.257 nan 8.190 nan 0.000 0.490 111 A N 4.532 127.540 122.820 0.313 0.000 2.414 111 A HA 0.807 5.044 4.320 -0.137 0.000 0.286 111 A C -0.006 177.704 177.584 0.211 0.000 1.073 111 A CA -0.124 52.039 52.037 0.210 0.000 0.727 111 A CB 1.145 20.238 19.000 0.155 0.000 1.215 111 A HN 1.392 nan 8.150 nan 0.000 0.430 112 A N 4.280 127.185 122.820 0.142 0.000 2.425 112 A HA 0.659 4.897 4.320 -0.137 0.000 0.242 112 A C -2.097 175.486 177.584 -0.003 0.000 1.077 112 A CA -0.904 51.166 52.037 0.055 0.000 0.781 112 A CB -0.337 18.701 19.000 0.063 0.000 1.020 112 A HN 0.604 nan 8.150 nan 0.000 0.494 113 P HA 0.271 nan 4.420 nan 0.000 0.279 113 P C -0.580 176.710 177.300 -0.017 0.000 1.252 113 P CA -0.316 62.786 63.100 0.004 0.000 0.811 113 P CB 1.112 32.723 31.700 -0.149 0.000 1.035 114 S N 0.089 115.813 115.700 0.040 0.000 2.508 114 S HA 0.429 4.817 4.470 -0.137 0.000 0.284 114 S C -0.070 174.411 174.600 -0.197 0.000 1.192 114 S CA -0.579 57.557 58.200 -0.107 0.000 1.070 114 S CB 0.787 63.984 63.200 -0.005 0.000 1.004 114 S HN 0.199 nan 8.310 nan 0.000 0.493 115 V N 3.858 123.503 119.914 -0.450 0.000 2.513 115 V HA 0.630 4.668 4.120 -0.137 0.000 0.299 115 V C -1.054 174.638 176.094 -0.670 0.000 1.035 115 V CA -0.595 61.494 62.300 -0.351 0.000 0.889 115 V CB 0.998 32.688 31.823 -0.222 0.000 0.988 115 V HN 0.799 nan 8.190 nan 0.000 0.440 116 F N 3.972 123.904 119.950 -0.029 0.000 2.576 116 F HA 0.690 5.134 4.527 -0.138 0.000 0.313 116 F C -0.265 175.434 175.800 -0.168 0.000 1.078 116 F CA -0.645 57.266 58.000 -0.148 0.000 0.921 116 F CB 2.044 40.927 39.000 -0.194 0.000 1.232 116 F HN 0.334 nan 8.300 nan 0.000 0.459 117 I N 2.237 122.733 120.570 -0.123 0.000 2.569 117 I HA 0.607 4.695 4.170 -0.137 0.000 0.296 117 I C -1.784 174.183 176.117 -0.250 0.000 1.028 117 I CA -0.745 60.574 61.300 0.032 0.000 1.082 117 I CB 1.601 39.748 38.000 0.244 0.000 1.264 117 I HN 0.491 nan 8.210 nan 0.000 0.429 118 F N 7.031 127.090 119.950 0.180 0.000 2.507 118 F HA 0.553 4.997 4.527 -0.137 0.000 0.328 118 F C -2.320 173.409 175.800 -0.118 0.000 1.136 118 F CA -2.170 55.836 58.000 0.009 0.000 0.930 118 F CB 1.376 40.386 39.000 0.016 0.000 1.166 118 F HN 0.248 nan 8.300 nan 0.000 0.436 119 P HA 0.195 nan 4.420 nan 0.000 0.274 119 P C -2.511 174.641 177.300 -0.248 0.000 1.237 119 P CA -1.307 61.432 63.100 -0.602 0.000 0.793 119 P CB 0.017 31.137 31.700 -0.966 0.000 0.977 120 P HA 0.029 nan 4.420 nan 0.000 0.272 120 P C -0.269 176.918 177.300 -0.187 0.000 1.223 120 P CA 0.058 62.994 63.100 -0.273 0.000 0.784 120 P CB 0.394 31.806 31.700 -0.480 0.000 0.923 121 S N 0.703 116.327 115.700 -0.127 0.000 2.617 121 S HA 0.137 4.524 4.470 -0.137 0.000 0.269 121 S C 0.626 175.187 174.600 -0.064 0.000 1.292 121 S CA -0.291 57.862 58.200 -0.079 0.000 1.010 121 S CB 0.363 63.526 63.200 -0.062 0.000 0.944 121 S HN 0.299 nan 8.310 nan 0.000 0.536 122 D N 0.621 121.002 120.400 -0.033 0.000 2.178 122 D HA -0.079 4.479 4.640 -0.137 0.000 0.201 122 D C 1.684 177.971 176.300 -0.020 0.000 0.980 122 D CA 1.128 55.120 54.000 -0.013 0.000 0.842 122 D CB -0.149 40.652 40.800 0.003 0.000 0.948 122 D HN 0.750 nan 8.370 nan 0.000 0.472 123 E N 0.417 120.601 120.200 -0.027 0.000 2.070 123 E HA -0.295 3.972 4.350 -0.137 0.000 0.197 123 E C 1.996 178.575 176.600 -0.035 0.000 1.004 123 E CA 1.144 57.527 56.400 -0.028 0.000 0.805 123 E CB -0.014 29.667 29.700 -0.031 0.000 0.744 123 E HN 0.374 nan 8.360 nan 0.000 0.451 124 Q N 0.226 119.995 119.800 -0.051 0.000 2.172 124 Q HA -0.106 4.152 4.340 -0.137 0.000 0.200 124 Q C 2.352 178.319 176.000 -0.055 0.000 0.964 124 Q CA 0.551 56.318 55.803 -0.060 0.000 0.855 124 Q CB 0.044 28.731 28.738 -0.086 0.000 0.918 124 Q HN 0.304 nan 8.270 nan 0.000 0.444 125 L N 0.605 121.796 121.223 -0.053 0.000 2.131 125 L HA -0.195 4.062 4.340 -0.137 0.000 0.210 125 L C 2.451 179.319 176.870 -0.004 0.000 1.092 125 L CA 1.072 55.895 54.840 -0.029 0.000 0.759 125 L CB -0.340 41.718 42.059 -0.002 0.000 0.903 125 L HN 0.182 nan 8.230 nan 0.000 0.435 126 K N -0.011 120.386 120.400 -0.005 0.000 2.057 126 K HA -0.164 4.074 4.320 -0.137 0.000 0.207 126 K C 2.237 178.835 176.600 -0.003 0.000 1.049 126 K CA 1.759 58.047 56.287 0.001 0.000 0.931 126 K CB -0.405 32.094 32.500 -0.002 0.000 0.714 126 K HN 0.402 nan 8.250 nan 0.000 0.440 127 S N -0.247 115.446 115.700 -0.012 0.000 2.500 127 S HA -0.069 4.318 4.470 -0.137 0.000 0.239 127 S C 1.516 176.110 174.600 -0.010 0.000 0.989 127 S CA 1.313 59.505 58.200 -0.014 0.000 0.951 127 S CB -0.259 62.928 63.200 -0.023 0.000 0.759 127 S HN 0.506 nan 8.310 nan 0.000 0.523 128 G N 0.224 109.020 108.800 -0.007 0.000 2.176 128 G HA2 -0.203 3.675 3.960 -0.137 0.000 0.232 128 G HA3 -0.203 3.675 3.960 -0.137 0.000 0.232 128 G C 0.197 175.094 174.900 -0.005 0.000 0.986 128 G CA 0.315 45.416 45.100 0.002 0.000 0.643 128 G HN 1.296 nan 8.290 nan 0.000 0.522 129 T N -1.840 112.698 114.554 -0.026 0.000 2.924 129 T HA 0.907 5.175 4.350 -0.137 0.000 0.291 129 T C -0.301 174.345 174.700 -0.091 0.000 1.045 129 T CA 0.124 62.197 62.100 -0.044 0.000 1.015 129 T CB 2.544 71.385 68.868 -0.046 0.000 1.103 129 T HN 1.792 nan 8.240 nan 0.000 0.496 130 A N 1.157 123.903 122.820 -0.123 0.000 2.381 130 A HA 0.744 4.982 4.320 -0.137 0.000 0.299 130 A C -0.422 177.027 177.584 -0.225 0.000 1.049 130 A CA -0.801 51.091 52.037 -0.242 0.000 0.715 130 A CB 1.468 20.251 19.000 -0.362 0.000 1.222 130 A HN 0.768 nan 8.150 nan 0.000 0.428 131 S N 0.703 116.265 115.700 -0.230 0.000 2.502 131 S HA 0.651 5.038 4.470 -0.137 0.000 0.304 131 S C -0.672 173.823 174.600 -0.175 0.000 1.097 131 S CA -0.506 57.588 58.200 -0.176 0.000 1.045 131 S CB 1.625 64.760 63.200 -0.110 0.000 1.019 131 S HN 0.708 nan 8.310 nan 0.000 0.481 132 V N 3.488 123.299 119.914 -0.172 0.000 2.487 132 V HA 0.561 4.599 4.120 -0.137 0.000 0.298 132 V C -0.471 175.687 176.094 0.107 0.000 1.028 132 V CA -0.674 61.595 62.300 -0.052 0.000 0.860 132 V CB 1.638 33.364 31.823 -0.161 0.000 0.991 132 V HN 0.681 nan 8.190 nan 0.000 0.427 133 V N 3.407 123.529 119.914 0.347 0.000 2.628 133 V HA 0.525 4.563 4.120 -0.137 0.000 0.306 133 V C -0.276 176.215 176.094 0.662 0.000 1.045 133 V CA -0.528 62.059 62.300 0.477 0.000 0.905 133 V CB 1.913 33.918 31.823 0.304 0.000 0.997 133 V HN 1.008 nan 8.190 nan 0.000 0.436 134 c N 6.436 125.389 118.600 0.589 0.000 2.396 134 c HA 0.815 5.303 4.570 -0.137 0.000 0.321 134 c C -0.767 173.513 174.090 0.317 0.000 1.233 134 c CA -0.566 55.978 56.329 0.358 0.000 1.440 134 c CB 0.521 43.030 42.510 -0.002 0.000 2.110 134 c HN 0.873 nan 8.230 nan 0.000 0.473 135 L N 6.696 128.138 121.223 0.365 0.000 2.333 135 L HA 0.800 5.058 4.340 -0.137 0.000 0.280 135 L C -1.389 175.679 176.870 0.330 0.000 1.004 135 L CA -0.166 54.899 54.840 0.376 0.000 0.820 135 L CB 1.417 43.773 42.059 0.495 0.000 1.247 135 L HN 0.582 nan 8.230 nan 0.000 0.416 136 L N 5.676 127.063 121.223 0.274 0.000 2.294 136 L HA 0.500 4.758 4.340 -0.137 0.000 0.283 136 L C -0.066 177.054 176.870 0.417 0.000 1.015 136 L CA 0.089 55.070 54.840 0.235 0.000 0.831 136 L CB 0.932 43.019 42.059 0.047 0.000 1.217 136 L HN 0.664 nan 8.230 nan 0.000 0.420 137 N N 3.435 122.372 118.700 0.395 0.000 2.400 137 N HA 0.239 4.897 4.740 -0.137 0.000 0.288 137 N C -0.709 174.979 175.510 0.297 0.000 1.024 137 N CA -0.448 52.813 53.050 0.352 0.000 0.894 137 N CB 0.848 39.566 38.487 0.386 0.000 1.173 137 N HN 0.537 nan 8.380 nan 0.000 0.487 138 N N 2.225 121.034 118.700 0.181 0.000 2.648 138 N HA -0.211 4.447 4.740 -0.137 0.000 0.265 138 N C -1.228 174.370 175.510 0.146 0.000 1.100 138 N CA 0.973 54.074 53.050 0.086 0.000 0.715 138 N CB -1.438 37.101 38.487 0.086 0.000 0.881 138 N HN 0.464 nan 8.380 nan 0.000 0.548 139 F N -1.115 118.888 119.950 0.088 0.000 2.618 139 F HA 0.861 5.306 4.527 -0.136 0.000 0.332 139 F C -0.498 175.460 175.800 0.264 0.000 1.061 139 F CA -1.338 56.688 58.000 0.043 0.000 0.974 139 F CB 1.482 40.340 39.000 -0.236 0.000 1.310 139 F HN 0.056 nan 8.300 nan 0.000 0.491 140 Y N 1.670 122.204 120.300 0.390 0.000 2.465 140 Y HA 0.471 4.938 4.550 -0.139 0.000 0.323 140 Y C -3.065 173.095 175.900 0.433 0.000 1.191 140 Y CA -2.086 56.236 58.100 0.369 0.000 1.082 140 Y CB 2.078 40.606 38.460 0.114 0.000 1.334 140 Y HN 0.547 nan 8.280 nan 0.000 0.449 141 P HA 0.228 nan 4.420 nan 0.000 0.289 141 P C 0.062 177.444 177.300 0.137 0.000 1.299 141 P CA 0.002 62.679 63.100 -0.706 0.000 0.766 141 P CB 1.096 32.338 31.700 -0.762 0.000 1.226 142 R N -0.302 120.175 120.500 -0.037 0.000 2.092 142 R HA -0.059 4.199 4.340 -0.137 0.000 0.231 142 R C 0.931 177.309 176.300 0.130 0.000 1.119 142 R CA 1.241 57.220 56.100 -0.202 0.000 0.970 142 R CB -0.949 28.965 30.300 -0.643 0.000 0.864 142 R HN 0.384 nan 8.270 nan 0.000 0.440 143 E N 0.446 120.685 120.200 0.065 0.000 2.452 143 E HA 0.210 4.477 4.350 -0.137 0.000 0.261 143 E C -1.075 175.562 176.600 0.061 0.000 0.987 143 E CA 0.945 57.362 56.400 0.028 0.000 0.926 143 E CB 1.069 30.751 29.700 -0.030 0.000 0.934 143 E HN 0.441 nan 8.360 nan 0.000 0.452 144 A N 4.005 126.832 122.820 0.011 0.000 2.608 144 A HA 0.554 4.791 4.320 -0.137 0.000 0.292 144 A C -1.103 176.444 177.584 -0.062 0.000 1.066 144 A CA -0.721 51.289 52.037 -0.045 0.000 0.676 144 A CB 1.588 20.436 19.000 -0.255 0.000 1.277 144 A HN 0.428 nan 8.150 nan 0.000 0.413 145 K N 1.125 121.475 120.400 -0.083 0.000 2.471 145 K HA 0.658 4.895 4.320 -0.137 0.000 0.252 145 K C -1.966 174.572 176.600 -0.104 0.000 0.938 145 K CA -0.420 55.825 56.287 -0.071 0.000 0.796 145 K CB 2.059 34.525 32.500 -0.056 0.000 1.161 145 K HN 0.516 nan 8.250 nan 0.000 0.425 146 V N 4.790 124.644 119.914 -0.100 0.000 2.407 146 V HA 0.316 4.353 4.120 -0.137 0.000 0.291 146 V C -0.770 175.226 176.094 -0.164 0.000 1.018 146 V CA -0.736 61.458 62.300 -0.176 0.000 0.842 146 V CB 1.614 33.321 31.823 -0.193 0.000 0.996 146 V HN 0.746 nan 8.190 nan 0.000 0.426 147 Q N 3.739 123.419 119.800 -0.199 0.000 2.331 147 Q HA 0.405 4.663 4.340 -0.137 0.000 0.267 147 Q C -1.434 174.491 176.000 -0.126 0.000 1.006 147 Q CA -0.408 55.338 55.803 -0.095 0.000 0.818 147 Q CB 2.703 31.413 28.738 -0.048 0.000 1.276 147 Q HN 0.709 nan 8.270 nan 0.000 0.450 148 W N 2.126 123.437 121.300 0.018 0.000 2.417 148 W HA 0.377 4.954 4.660 -0.138 0.000 0.317 148 W C -0.102 176.416 176.519 -0.002 0.000 1.121 148 W CA -0.479 56.883 57.345 0.028 0.000 1.208 148 W CB 1.324 30.816 29.460 0.053 0.000 1.253 148 W HN 0.265 nan 8.180 nan 0.000 0.533 149 K N 1.811 122.380 120.400 0.281 0.000 2.471 149 K HA 0.330 4.568 4.320 -0.137 0.000 0.252 149 K C 0.013 176.622 176.600 0.015 0.000 0.938 149 K CA -0.551 55.791 56.287 0.092 0.000 0.796 149 K CB 2.156 34.669 32.500 0.023 0.000 1.161 149 K HN 0.286 nan 8.250 nan 0.000 0.425 150 V N 1.527 121.365 119.914 -0.126 0.000 2.685 150 V HA -0.055 3.983 4.120 -0.137 0.000 0.244 150 V C 0.477 176.258 176.094 -0.523 0.000 1.054 150 V CA 1.528 63.592 62.300 -0.394 0.000 1.076 150 V CB 0.054 31.623 31.823 -0.423 0.000 0.725 150 V HN 0.782 nan 8.190 nan 0.000 0.467 151 D N -1.830 118.370 120.400 -0.332 0.000 2.954 151 D HA 0.136 4.694 4.640 -0.137 0.000 0.266 151 D C 1.097 177.314 176.300 -0.138 0.000 1.277 151 D CA 0.442 54.309 54.000 -0.222 0.000 1.130 151 D CB 0.590 41.330 40.800 -0.099 0.000 1.440 151 D HN 0.260 nan 8.370 nan 0.000 0.427 152 N N -0.318 118.313 118.700 -0.115 0.000 1.941 152 N HA 0.156 4.814 4.740 -0.137 0.000 0.229 152 N C -0.093 175.379 175.510 -0.063 0.000 1.397 152 N CA -0.021 52.986 53.050 -0.071 0.000 0.824 152 N CB 1.454 39.912 38.487 -0.048 0.000 1.083 152 N HN -0.019 nan 8.380 nan 0.000 0.488 153 A N 1.769 124.534 122.820 -0.092 0.000 2.451 153 A HA 0.335 4.572 4.320 -0.137 0.000 0.266 153 A C 0.292 177.850 177.584 -0.043 0.000 1.119 153 A CA -0.168 51.823 52.037 -0.076 0.000 0.786 153 A CB -0.096 18.831 19.000 -0.121 0.000 1.061 153 A HN 0.298 nan 8.150 nan 0.000 0.503 154 L N 3.159 124.376 121.223 -0.011 0.000 2.410 154 L HA 0.113 4.371 4.340 -0.137 0.000 0.273 154 L C 0.090 176.983 176.870 0.037 0.000 1.144 154 L CA -0.230 54.624 54.840 0.025 0.000 0.863 154 L CB 0.589 42.660 42.059 0.020 0.000 1.140 154 L HN 0.668 nan 8.230 nan 0.000 0.463 155 Q N 3.286 123.138 119.800 0.086 0.000 2.261 155 Q HA 0.302 4.560 4.340 -0.137 0.000 0.252 155 Q C -0.626 175.428 176.000 0.090 0.000 0.915 155 Q CA -0.079 55.771 55.803 0.079 0.000 0.915 155 Q CB 1.762 30.559 28.738 0.098 0.000 1.204 155 Q HN 0.548 nan 8.270 nan 0.000 0.421 156 S N -0.122 115.612 115.700 0.057 0.000 2.594 156 S HA 0.558 4.945 4.470 -0.137 0.000 0.296 156 S C 0.482 175.108 174.600 0.043 0.000 1.124 156 S CA 0.330 58.563 58.200 0.056 0.000 1.011 156 S CB 0.822 64.046 63.200 0.039 0.000 1.016 156 S HN 0.869 nan 8.310 nan 0.000 0.485 157 G N 3.920 112.751 108.800 0.052 0.000 2.168 157 G HA2 -0.259 3.619 3.960 -0.137 0.000 0.263 157 G HA3 -0.259 3.619 3.960 -0.137 0.000 0.263 157 G C 0.158 175.073 174.900 0.026 0.000 0.977 157 G CA 0.605 45.728 45.100 0.038 0.000 0.659 157 G HN 1.032 nan 8.290 nan 0.000 0.533 158 N N -0.206 118.505 118.700 0.018 0.000 2.351 158 N HA 0.361 5.018 4.740 -0.137 0.000 0.254 158 N C 0.110 175.598 175.510 -0.036 0.000 1.241 158 N CA 0.560 53.602 53.050 -0.012 0.000 0.883 158 N CB 0.286 38.755 38.487 -0.030 0.000 1.202 158 N HN 0.948 nan 8.380 nan 0.000 0.512 159 S N -0.617 115.093 115.700 0.016 0.000 2.569 159 S HA 0.624 5.012 4.470 -0.137 0.000 0.280 159 S C -1.188 173.470 174.600 0.095 0.000 1.111 159 S CA -0.716 57.512 58.200 0.047 0.000 0.887 159 S CB 2.381 65.668 63.200 0.145 0.000 1.095 159 S HN 0.163 nan 8.310 nan 0.000 0.476 160 Q N 1.020 120.887 119.800 0.111 0.000 2.331 160 Q HA 0.445 4.703 4.340 -0.137 0.000 0.272 160 Q C -1.290 174.789 176.000 0.132 0.000 1.062 160 Q CA -0.756 55.107 55.803 0.101 0.000 0.806 160 Q CB 2.602 31.379 28.738 0.065 0.000 1.312 160 Q HN 0.875 nan 8.270 nan 0.000 0.431 161 E N 0.489 120.761 120.200 0.121 0.000 2.212 161 E HA 0.709 4.976 4.350 -0.137 0.000 0.270 161 E C -0.994 175.668 176.600 0.104 0.000 0.956 161 E CA -0.853 55.623 56.400 0.128 0.000 0.825 161 E CB 2.160 31.933 29.700 0.121 0.000 1.167 161 E HN 0.306 nan 8.360 nan 0.000 0.400 162 S N 0.923 116.690 115.700 0.112 0.000 2.541 162 S HA 0.500 4.888 4.470 -0.137 0.000 0.280 162 S C -1.170 173.500 174.600 0.117 0.000 1.112 162 S CA -0.666 57.592 58.200 0.096 0.000 0.925 162 S CB 1.592 64.840 63.200 0.080 0.000 1.067 162 S HN 0.698 nan 8.310 nan 0.000 0.479 163 V N 2.170 122.151 119.914 0.110 0.000 2.735 163 V HA 0.901 4.939 4.120 -0.137 0.000 0.310 163 V C 0.109 176.279 176.094 0.127 0.000 1.061 163 V CA -0.420 61.961 62.300 0.134 0.000 0.913 163 V CB 1.195 33.094 31.823 0.126 0.000 1.005 163 V HN 0.987 nan 8.190 nan 0.000 0.428 164 T N 1.591 116.228 114.554 0.138 0.000 2.816 164 T HA 0.635 4.903 4.350 -0.137 0.000 0.282 164 T C 0.024 174.829 174.700 0.175 0.000 0.993 164 T CA -0.231 61.938 62.100 0.115 0.000 0.994 164 T CB 1.038 69.949 68.868 0.072 0.000 1.025 164 T HN 1.118 nan 8.240 nan 0.000 0.529 165 E N 0.086 120.355 120.200 0.115 0.000 2.342 165 E HA 0.255 4.522 4.350 -0.137 0.000 0.257 165 E C -0.173 176.425 176.600 -0.003 0.000 1.150 165 E CA -0.814 55.657 56.400 0.119 0.000 0.926 165 E CB 0.045 29.786 29.700 0.068 0.000 1.074 165 E HN 0.659 nan 8.360 nan 0.000 0.449 166 Q N 0.285 120.018 119.800 -0.111 0.000 2.315 166 Q HA -0.019 4.239 4.340 -0.137 0.000 0.289 166 Q C -0.593 175.313 176.000 -0.157 0.000 1.044 166 Q CA 0.342 55.922 55.803 -0.371 0.000 0.920 166 Q CB 0.367 28.955 28.738 -0.251 0.000 1.214 166 Q HN 0.543 nan 8.270 nan 0.000 0.392 167 D N 0.078 120.370 120.400 -0.179 0.000 2.424 167 D HA -0.043 4.515 4.640 -0.137 0.000 0.244 167 D C 0.878 177.163 176.300 -0.024 0.000 1.134 167 D CA 0.342 54.294 54.000 -0.079 0.000 0.881 167 D CB 0.849 41.596 40.800 -0.087 0.000 1.191 167 D HN 0.502 nan 8.370 nan 0.000 0.445 168 S N 2.884 118.596 115.700 0.020 0.000 2.453 168 S HA -0.113 4.274 4.470 -0.137 0.000 0.231 168 S C 1.373 175.955 174.600 -0.030 0.000 1.005 168 S CA 0.654 58.893 58.200 0.064 0.000 0.949 168 S CB -0.015 63.235 63.200 0.083 0.000 0.774 168 S HN 0.485 nan 8.310 nan 0.000 0.510 169 K N 1.288 121.662 120.400 -0.044 0.000 2.121 169 K HA 0.040 4.278 4.320 -0.137 0.000 0.203 169 K C 1.197 177.746 176.600 -0.084 0.000 1.041 169 K CA 1.240 57.486 56.287 -0.069 0.000 0.969 169 K CB -0.094 32.377 32.500 -0.049 0.000 0.799 169 K HN 0.544 nan 8.250 nan 0.000 0.456 170 D N -0.845 119.508 120.400 -0.078 0.000 2.395 170 D HA 0.074 4.631 4.640 -0.137 0.000 0.213 170 D C -0.166 176.060 176.300 -0.123 0.000 1.110 170 D CA -0.017 53.927 54.000 -0.093 0.000 0.835 170 D CB 0.572 41.329 40.800 -0.072 0.000 0.965 170 D HN -0.072 nan 8.370 nan 0.000 0.505 171 S N -1.013 114.615 115.700 -0.120 0.000 3.270 171 S HA -0.210 4.178 4.470 -0.137 0.000 0.293 171 S C 0.746 175.209 174.600 -0.228 0.000 1.278 171 S CA 1.296 59.408 58.200 -0.146 0.000 1.038 171 S CB -2.568 60.546 63.200 -0.143 0.000 1.218 171 S HN 0.858 nan 8.310 nan 0.000 0.659 172 T N -1.321 113.100 114.554 -0.221 0.000 2.849 172 T HA 0.731 4.999 4.350 -0.137 0.000 0.276 172 T C -0.149 174.255 174.700 -0.494 0.000 0.971 172 T CA -0.553 61.400 62.100 -0.246 0.000 0.949 172 T CB 0.859 69.660 68.868 -0.112 0.000 1.093 172 T HN 0.182 nan 8.240 nan 0.000 0.545 173 Y N -1.084 119.014 120.300 -0.337 0.000 2.630 173 Y HA 0.688 5.154 4.550 -0.139 0.000 0.337 173 Y C 0.433 175.971 175.900 -0.604 0.000 1.051 173 Y CA -0.951 56.873 58.100 -0.460 0.000 1.121 173 Y CB 2.469 40.505 38.460 -0.706 0.000 1.299 173 Y HN 0.776 nan 8.280 nan 0.000 0.498 174 S N 1.192 116.816 115.700 -0.127 0.000 2.564 174 S HA 0.735 5.122 4.470 -0.137 0.000 0.274 174 S C -1.847 172.882 174.600 0.215 0.000 1.124 174 S CA -0.779 57.456 58.200 0.058 0.000 0.869 174 S CB 2.042 65.299 63.200 0.094 0.000 1.105 174 S HN 0.574 nan 8.310 nan 0.000 0.472 175 L N 2.082 123.532 121.223 0.377 0.000 2.445 175 L HA 0.797 5.055 4.340 -0.137 0.000 0.262 175 L C -1.041 175.975 176.870 0.243 0.000 0.974 175 L CA -0.283 54.745 54.840 0.315 0.000 0.822 175 L CB 2.034 44.339 42.059 0.410 0.000 1.339 175 L HN 0.812 nan 8.230 nan 0.000 0.409 176 S N 1.846 117.660 115.700 0.191 0.000 2.513 176 S HA 0.714 5.102 4.470 -0.137 0.000 0.299 176 S C -0.818 173.898 174.600 0.194 0.000 1.087 176 S CA -0.593 57.720 58.200 0.188 0.000 1.012 176 S CB 1.846 65.137 63.200 0.151 0.000 1.044 176 S HN 0.633 nan 8.310 nan 0.000 0.485 177 S N 1.778 117.629 115.700 0.251 0.000 2.552 177 S HA 0.651 5.039 4.470 -0.137 0.000 0.314 177 S C -0.915 173.963 174.600 0.463 0.000 1.099 177 S CA -0.437 57.965 58.200 0.336 0.000 1.070 177 S CB 1.004 64.411 63.200 0.345 0.000 0.998 177 S HN 0.810 nan 8.310 nan 0.000 0.474 178 T N 5.318 120.058 114.554 0.310 0.000 2.770 178 T HA 0.449 4.717 4.350 -0.137 0.000 0.283 178 T C -0.814 173.886 174.700 0.001 0.000 0.988 178 T CA -0.393 61.809 62.100 0.170 0.000 0.957 178 T CB 0.951 69.867 68.868 0.080 0.000 0.930 178 T HN 0.537 nan 8.240 nan 0.000 0.443 179 L N 4.922 125.960 121.223 -0.309 0.000 2.272 179 L HA 0.613 4.871 4.340 -0.137 0.000 0.289 179 L C 0.300 176.960 176.870 -0.350 0.000 1.032 179 L CA -0.118 54.352 54.840 -0.615 0.000 0.810 179 L CB 0.916 42.064 42.059 -1.519 0.000 1.205 179 L HN 0.741 nan 8.230 nan 0.000 0.422 180 T N 4.251 118.678 114.554 -0.212 0.000 2.824 180 T HA 0.798 5.066 4.350 -0.137 0.000 0.280 180 T C -0.647 173.992 174.700 -0.102 0.000 0.995 180 T CA -0.823 61.193 62.100 -0.141 0.000 1.009 180 T CB 1.220 70.038 68.868 -0.084 0.000 0.955 180 T HN 0.383 nan 8.240 nan 0.000 0.452 181 L N 2.175 123.351 121.223 -0.078 0.000 2.424 181 L HA 0.598 4.856 4.340 -0.137 0.000 0.258 181 L C 0.590 177.466 176.870 0.010 0.000 0.995 181 L CA -0.965 53.872 54.840 -0.004 0.000 0.821 181 L CB 1.468 43.570 42.059 0.072 0.000 1.383 181 L HN 1.037 nan 8.230 nan 0.000 0.410 182 S N 0.044 115.770 115.700 0.044 0.000 2.593 182 S HA 0.183 4.571 4.470 -0.137 0.000 0.269 182 S C 0.998 175.648 174.600 0.084 0.000 1.334 182 S CA -0.344 57.883 58.200 0.045 0.000 1.015 182 S CB 1.378 64.606 63.200 0.046 0.000 0.912 182 S HN 0.750 nan 8.310 nan 0.000 0.541 183 K N 0.974 121.415 120.400 0.068 0.000 2.147 183 K HA -0.143 4.095 4.320 -0.137 0.000 0.205 183 K C 2.074 178.756 176.600 0.137 0.000 1.049 183 K CA 1.232 57.583 56.287 0.107 0.000 0.936 183 K CB -0.850 31.691 32.500 0.068 0.000 0.722 183 K HN 0.758 nan 8.250 nan 0.000 0.446 184 A N 2.200 125.077 122.820 0.096 0.000 1.834 184 A HA -0.234 4.004 4.320 -0.137 0.000 0.216 184 A C 1.699 179.350 177.584 0.111 0.000 1.203 184 A CA 2.215 54.301 52.037 0.082 0.000 0.621 184 A CB -1.014 18.021 19.000 0.059 0.000 0.841 184 A HN 0.431 nan 8.150 nan 0.000 0.446 185 D N -1.723 118.759 120.400 0.137 0.000 2.172 185 D HA -0.199 4.358 4.640 -0.137 0.000 0.196 185 D C 1.637 178.114 176.300 0.295 0.000 0.999 185 D CA 1.750 55.871 54.000 0.202 0.000 0.856 185 D CB -0.527 40.394 40.800 0.202 0.000 0.934 185 D HN 0.596 nan 8.370 nan 0.000 0.453 186 Y N 2.005 122.406 120.300 0.169 0.000 2.128 186 Y HA -0.205 4.263 4.550 -0.137 0.000 0.284 186 Y C 1.988 178.036 175.900 0.247 0.000 1.154 186 Y CA 1.557 59.783 58.100 0.210 0.000 1.149 186 Y CB -0.085 38.406 38.460 0.052 0.000 0.976 186 Y HN -0.039 nan 8.280 nan 0.000 0.505 187 E N 0.236 120.457 120.200 0.035 0.000 2.110 187 E HA -0.205 4.062 4.350 -0.137 0.000 0.193 187 E C 1.982 178.535 176.600 -0.078 0.000 0.988 187 E CA 1.146 57.513 56.400 -0.055 0.000 0.804 187 E CB -0.357 29.360 29.700 0.028 0.000 0.745 187 E HN 0.491 nan 8.360 nan 0.000 0.458 188 K N 0.056 120.424 120.400 -0.054 0.000 2.520 188 K HA -0.072 4.166 4.320 -0.137 0.000 0.197 188 K C 0.596 176.881 176.600 -0.524 0.000 1.043 188 K CA 0.705 56.861 56.287 -0.218 0.000 0.944 188 K CB 0.073 32.468 32.500 -0.174 0.000 0.770 188 K HN 0.193 nan 8.250 nan 0.000 0.480 189 H N -1.733 117.300 119.070 -0.062 0.000 2.907 189 H HA 0.199 4.673 4.556 -0.137 0.000 0.361 189 H C 0.260 175.484 175.328 -0.173 0.000 1.194 189 H CA -0.574 55.390 56.048 -0.140 0.000 1.152 189 H CB 2.086 31.713 29.762 -0.225 0.000 1.867 189 H HN -0.264 nan 8.280 nan 0.000 0.561 190 K N -0.005 120.334 120.400 -0.101 0.000 2.309 190 K HA 0.200 4.438 4.320 -0.137 0.000 0.210 190 K C -0.039 176.442 176.600 -0.198 0.000 1.114 190 K CA 0.323 56.544 56.287 -0.110 0.000 0.912 190 K CB 0.679 33.137 32.500 -0.070 0.000 1.198 190 K HN 0.148 nan 8.250 nan 0.000 0.471 191 V N 2.929 122.651 119.914 -0.320 0.000 2.304 191 V HA 0.256 4.294 4.120 -0.137 0.000 0.269 191 V C -1.144 174.640 176.094 -0.516 0.000 1.036 191 V CA -0.617 61.490 62.300 -0.321 0.000 0.840 191 V CB -0.001 31.716 31.823 -0.176 0.000 1.036 191 V HN 0.140 nan 8.190 nan 0.000 0.466 192 Y N 3.023 123.063 120.300 -0.432 0.000 2.320 192 Y HA 0.725 5.192 4.550 -0.137 0.000 0.334 192 Y C 0.471 176.245 175.900 -0.209 0.000 1.055 192 Y CA -0.309 57.562 58.100 -0.381 0.000 1.143 192 Y CB 1.768 39.778 38.460 -0.750 0.000 1.193 192 Y HN 0.686 nan 8.280 nan 0.000 0.477 193 A N 1.833 124.764 122.820 0.185 0.000 2.520 193 A HA 0.742 4.980 4.320 -0.137 0.000 0.298 193 A C -1.294 176.343 177.584 0.089 0.000 1.051 193 A CA -0.833 51.282 52.037 0.129 0.000 0.690 193 A CB 0.444 19.454 19.000 0.017 0.000 1.281 193 A HN 0.911 nan 8.150 nan 0.000 0.402 194 c N 0.626 119.127 118.600 -0.165 0.000 2.408 194 c HA 0.841 5.329 4.570 -0.137 0.000 0.321 194 c C -0.243 173.671 174.090 -0.294 0.000 1.245 194 c CA -0.712 55.305 56.329 -0.521 0.000 1.523 194 c CB 0.617 42.506 42.510 -1.035 0.000 2.178 194 c HN 0.963 nan 8.230 nan 0.000 0.488 195 E N 2.156 122.203 120.200 -0.255 0.000 2.156 195 E HA 0.601 4.868 4.350 -0.137 0.000 0.279 195 E C -1.285 175.202 176.600 -0.188 0.000 0.965 195 E CA -0.352 55.948 56.400 -0.167 0.000 0.789 195 E CB 1.528 31.162 29.700 -0.109 0.000 1.098 195 E HN 0.703 nan 8.360 nan 0.000 0.397 196 V N 4.048 123.865 119.914 -0.162 0.000 2.417 196 V HA 0.328 4.366 4.120 -0.137 0.000 0.291 196 V C -0.120 175.908 176.094 -0.109 0.000 1.024 196 V CA -0.575 61.630 62.300 -0.158 0.000 0.861 196 V CB 1.910 33.626 31.823 -0.179 0.000 0.985 196 V HN 0.730 nan 8.190 nan 0.000 0.436 197 T N 4.076 118.573 114.554 -0.095 0.000 2.797 197 T HA 0.666 4.934 4.350 -0.137 0.000 0.279 197 T C -1.069 173.617 174.700 -0.023 0.000 0.991 197 T CA -0.361 61.703 62.100 -0.059 0.000 0.979 197 T CB 0.840 69.671 68.868 -0.061 0.000 0.943 197 T HN 0.900 nan 8.240 nan 0.000 0.444 198 H N 0.646 119.642 119.070 -0.123 0.000 3.112 198 H HA 0.248 4.721 4.556 -0.138 0.000 0.347 198 H C 0.804 176.092 175.328 -0.066 0.000 1.188 198 H CA -0.538 55.435 56.048 -0.125 0.000 1.240 198 H CB 1.517 31.159 29.762 -0.200 0.000 1.920 198 H HN 0.554 nan 8.280 nan 0.000 0.535 199 Q N 2.647 122.067 119.800 -0.634 0.000 2.133 199 Q HA -0.139 4.119 4.340 -0.137 0.000 0.208 199 Q C 1.381 177.341 176.000 -0.067 0.000 0.991 199 Q CA 2.295 57.908 55.803 -0.317 0.000 0.867 199 Q CB -0.459 28.074 28.738 -0.342 0.000 0.911 199 Q HN 0.878 nan 8.270 nan 0.000 0.417 200 G N 0.337 109.237 108.800 0.167 0.000 2.679 200 G HA2 0.054 3.931 3.960 -0.137 0.000 0.212 200 G HA3 0.054 3.931 3.960 -0.137 0.000 0.212 200 G C 0.316 175.293 174.900 0.129 0.000 1.137 200 G CA -0.111 45.117 45.100 0.213 0.000 0.787 200 G HN 0.224 nan 8.290 nan 0.000 0.534 201 L N 1.651 122.936 121.223 0.104 0.000 2.264 201 L HA 0.195 4.453 4.340 -0.137 0.000 0.289 201 L C 1.565 178.444 176.870 0.014 0.000 1.044 201 L CA -0.545 54.319 54.840 0.041 0.000 0.807 201 L CB 1.880 43.952 42.059 0.023 0.000 1.192 201 L HN 0.161 nan 8.230 nan 0.000 0.425 202 S N 0.381 116.085 115.700 0.007 0.000 2.474 202 S HA -0.039 4.349 4.470 -0.137 0.000 0.235 202 S C 0.721 175.314 174.600 -0.011 0.000 0.997 202 S CA 0.156 58.355 58.200 -0.002 0.000 0.949 202 S CB 0.071 63.270 63.200 -0.001 0.000 0.766 202 S HN 0.564 nan 8.310 nan 0.000 0.517 203 S N 1.073 116.765 115.700 -0.014 0.000 2.533 203 S HA 0.555 4.943 4.470 -0.137 0.000 0.271 203 S C -3.177 171.406 174.600 -0.029 0.000 1.143 203 S CA -1.386 56.801 58.200 -0.021 0.000 0.891 203 S CB 0.981 64.168 63.200 -0.021 0.000 1.105 203 S HN -0.038 nan 8.310 nan 0.000 0.468 204 P HA 0.070 nan 4.420 nan 0.000 0.264 204 P C -0.803 176.463 177.300 -0.056 0.000 1.173 204 P CA -0.132 62.938 63.100 -0.049 0.000 0.761 204 P CB 0.245 31.915 31.700 -0.050 0.000 0.794 205 V N 0.428 120.298 119.914 -0.073 0.000 2.667 205 V HA 0.756 4.794 4.120 -0.137 0.000 0.308 205 V C -0.348 175.689 176.094 -0.095 0.000 1.048 205 V CA -0.325 61.927 62.300 -0.080 0.000 0.928 205 V CB 2.115 33.882 31.823 -0.094 0.000 1.004 205 V HN 0.409 nan 8.190 nan 0.000 0.444 206 T N 4.437 118.941 114.554 -0.083 0.000 2.848 206 T HA 0.598 4.866 4.350 -0.137 0.000 0.285 206 T C -0.742 173.918 174.700 -0.067 0.000 0.995 206 T CA -0.688 61.364 62.100 -0.081 0.000 0.970 206 T CB 1.401 70.234 68.868 -0.059 0.000 0.976 206 T HN 0.757 nan 8.240 nan 0.000 0.441 207 K N 2.444 122.806 120.400 -0.064 0.000 2.345 207 K HA 0.781 5.019 4.320 -0.137 0.000 0.255 207 K C -0.411 176.216 176.600 0.045 0.000 0.934 207 K CA -0.728 55.544 56.287 -0.025 0.000 0.801 207 K CB 2.048 34.514 32.500 -0.056 0.000 1.137 207 K HN 0.815 nan 8.250 nan 0.000 0.424 208 S N 1.017 116.772 115.700 0.091 0.000 2.671 208 S HA 0.850 5.238 4.470 -0.137 0.000 0.277 208 S C -0.921 173.820 174.600 0.235 0.000 1.165 208 S CA -0.933 57.345 58.200 0.130 0.000 0.822 208 S CB 1.304 64.520 63.200 0.026 0.000 1.150 208 S HN 0.496 nan 8.310 nan 0.000 0.479 209 F N -0.563 119.489 119.950 0.170 0.000 2.668 209 F HA 0.778 5.223 4.527 -0.137 0.000 0.309 209 F C -1.173 174.749 175.800 0.204 0.000 1.117 209 F CA -1.061 57.036 58.000 0.161 0.000 0.951 209 F CB 1.068 40.166 39.000 0.163 0.000 1.323 209 F HN 0.754 nan 8.300 nan 0.000 0.451 210 N N 2.222 121.101 118.700 0.297 0.000 2.426 210 N HA 0.303 4.961 4.740 -0.137 0.000 0.257 210 N C -0.299 175.423 175.510 0.353 0.000 1.002 210 N CA -0.643 52.523 53.050 0.195 0.000 0.942 210 N CB 1.357 39.914 38.487 0.116 0.000 1.112 210 N HN 0.936 nan 8.380 nan 0.000 0.499 211 R N 0.000 120.691 120.500 0.318 0.000 2.786 211 R HA 0.000 4.258 4.340 -0.137 0.000 0.208 211 R CA 0.000 56.277 56.100 0.296 0.000 0.921 211 R CB 0.000 30.303 30.300 0.006 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535