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 1smb_1_A DATA FIRST_RESID 4 DATA SEQUENCE SASKQFHNEV LKAHNEYRQK HGVPPLKLXK NLNREAQQYS EALASTRILK DATA SEQUENCE HSPESSRGQX GENLAWASYD QTGKEVADRW YSEIKNYNFQ QPGFTSGTGH DATA SEQUENCE FTAMVWKNTK KMGVGKASAS DGSSFVVARY FPAGNVVNEG FFEENVLPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.587 174.600 -0.021 0.000 1.055 4 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 4 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 5 A N 1.402 124.207 122.820 -0.025 0.000 1.902 5 A HA 0.098 4.418 4.320 0.001 0.000 0.217 5 A C 2.207 179.770 177.584 -0.035 0.000 1.181 5 A CA 2.277 54.303 52.037 -0.019 0.000 0.623 5 A CB -1.533 17.449 19.000 -0.030 0.000 0.818 5 A HN 0.980 nan 8.150 nan 0.000 0.443 6 S N -0.202 115.439 115.700 -0.097 0.000 2.356 6 S HA -0.152 4.318 4.470 0.001 0.000 0.223 6 S C 1.982 176.330 174.600 -0.420 0.000 1.032 6 S CA 1.632 59.691 58.200 -0.235 0.000 1.005 6 S CB -0.245 62.821 63.200 -0.224 0.000 0.867 6 S HN 0.611 nan 8.310 nan 0.000 0.449 7 K N 0.979 121.242 120.400 -0.228 0.000 2.057 7 K HA -0.150 4.170 4.320 0.001 0.000 0.207 7 K C 2.472 179.053 176.600 -0.031 0.000 1.049 7 K CA 1.219 57.431 56.287 -0.125 0.000 0.931 7 K CB -0.218 32.265 32.500 -0.028 0.000 0.714 7 K HN 0.384 nan 8.250 nan 0.000 0.440 8 Q N 0.264 120.063 119.800 -0.003 0.000 2.084 8 Q HA -0.203 4.137 4.340 0.001 0.000 0.202 8 Q C 2.009 178.056 176.000 0.078 0.000 0.978 8 Q CA 1.477 57.303 55.803 0.038 0.000 0.844 8 Q CB -0.132 28.632 28.738 0.043 0.000 0.898 8 Q HN 0.255 nan 8.270 nan 0.000 0.426 9 F N 0.648 120.573 119.950 -0.042 0.000 2.102 9 F HA -0.215 4.312 4.527 0.000 0.000 0.298 9 F C 1.885 177.754 175.800 0.114 0.000 1.105 9 F CA 2.183 60.192 58.000 0.014 0.000 1.239 9 F CB -0.410 38.587 39.000 -0.005 0.000 0.991 9 F HN 0.224 nan 8.300 nan 0.000 0.474 10 H N -0.407 118.683 119.070 0.033 0.000 2.319 10 H HA -0.185 4.371 4.556 0.001 0.000 0.299 10 H C 2.005 177.270 175.328 -0.105 0.000 1.092 10 H CA 1.564 57.580 56.048 -0.054 0.000 1.302 10 H CB -0.502 29.283 29.762 0.039 0.000 1.373 10 H HN 0.426 nan 8.280 nan 0.000 0.497 11 N N 0.253 119.006 118.700 0.088 0.000 2.166 11 N HA -0.144 4.597 4.740 0.001 0.000 0.186 11 N C 1.724 177.224 175.510 -0.017 0.000 1.019 11 N CA 0.610 53.679 53.050 0.031 0.000 0.856 11 N CB 0.112 38.619 38.487 0.033 0.000 0.993 11 N HN 0.359 nan 8.380 nan 0.000 0.426 12 E N 0.746 120.910 120.200 -0.061 0.000 2.072 12 E HA -0.084 4.266 4.350 0.001 0.000 0.191 12 E C 2.254 178.793 176.600 -0.100 0.000 0.985 12 E CA 0.601 56.953 56.400 -0.080 0.000 0.801 12 E CB -0.215 29.434 29.700 -0.085 0.000 0.750 12 E HN 0.187 nan 8.360 nan 0.000 0.452 13 V N 1.581 121.369 119.914 -0.210 0.000 2.358 13 V HA -0.233 3.887 4.120 0.001 0.000 0.246 13 V C 2.497 178.641 176.094 0.084 0.000 1.047 13 V CA 1.389 63.625 62.300 -0.107 0.000 1.035 13 V CB -0.508 31.148 31.823 -0.278 0.000 0.658 13 V HN 0.162 nan 8.190 nan 0.000 0.452 14 L N 0.500 121.718 121.223 -0.007 0.000 2.017 14 L HA -0.171 4.169 4.340 0.001 0.000 0.208 14 L C 2.469 179.392 176.870 0.089 0.000 1.073 14 L CA 2.277 57.133 54.840 0.026 0.000 0.745 14 L CB -0.777 41.281 42.059 -0.002 0.000 0.894 14 L HN 0.271 nan 8.230 nan 0.000 0.432 15 K N -0.604 119.822 120.400 0.045 0.000 2.032 15 K HA -0.215 4.106 4.320 0.001 0.000 0.209 15 K C 1.966 178.579 176.600 0.021 0.000 1.048 15 K CA 1.600 57.901 56.287 0.024 0.000 0.927 15 K CB -0.312 32.184 32.500 -0.006 0.000 0.712 15 K HN 0.457 nan 8.250 nan 0.000 0.441 16 A N 0.551 123.393 122.820 0.037 0.000 1.902 16 A HA -0.184 4.136 4.320 0.001 0.000 0.217 16 A C 1.803 179.444 177.584 0.094 0.000 1.181 16 A CA 1.788 53.817 52.037 -0.014 0.000 0.623 16 A CB -0.900 18.126 19.000 0.043 0.000 0.818 16 A HN 0.475 nan 8.150 nan 0.000 0.443 17 H N 0.245 119.409 119.070 0.157 0.000 2.319 17 H HA -0.092 4.464 4.556 0.000 0.000 0.299 17 H C 1.980 177.418 175.328 0.184 0.000 1.092 17 H CA 2.005 58.207 56.048 0.257 0.000 1.302 17 H CB -0.038 29.876 29.762 0.254 0.000 1.373 17 H HN 0.434 nan 8.280 nan 0.000 0.497 18 N N 0.479 119.318 118.700 0.232 0.000 2.244 18 N HA -0.105 4.635 4.740 0.001 0.000 0.183 18 N C 1.578 177.131 175.510 0.072 0.000 1.016 18 N CA 0.878 54.012 53.050 0.140 0.000 0.866 18 N CB -0.062 38.485 38.487 0.099 0.000 0.980 18 N HN 0.565 nan 8.380 nan 0.000 0.430 19 E N -0.406 119.785 120.200 -0.015 0.000 2.106 19 E HA -0.117 4.233 4.350 0.001 0.000 0.192 19 E C 1.441 177.979 176.600 -0.104 0.000 0.984 19 E CA 0.733 57.063 56.400 -0.116 0.000 0.806 19 E CB -0.151 29.393 29.700 -0.260 0.000 0.750 19 E HN 0.510 nan 8.360 nan 0.000 0.458 20 Y N 0.628 120.904 120.300 -0.039 0.000 2.242 20 Y HA -0.102 4.449 4.550 0.001 0.000 0.291 20 Y C 2.479 178.473 175.900 0.157 0.000 1.137 20 Y CA 0.658 58.711 58.100 -0.080 0.000 1.181 20 Y CB 0.122 38.430 38.460 -0.254 0.000 0.989 20 Y HN -0.088 nan 8.280 nan 0.000 0.527 21 R N -0.016 120.660 120.500 0.294 0.000 2.115 21 R HA -0.202 4.139 4.340 0.001 0.000 0.230 21 R C 2.212 178.638 176.300 0.210 0.000 1.111 21 R CA 1.383 57.631 56.100 0.247 0.000 0.976 21 R CB -0.263 30.145 30.300 0.180 0.000 0.870 21 R HN 0.430 nan 8.270 nan 0.000 0.445 22 Q N 1.236 121.123 119.800 0.145 0.000 2.167 22 Q HA -0.139 4.201 4.340 0.001 0.000 0.202 22 Q C 1.394 177.446 176.000 0.088 0.000 0.970 22 Q CA 1.361 57.218 55.803 0.090 0.000 0.855 22 Q CB 0.216 28.980 28.738 0.043 0.000 0.911 22 Q HN 0.217 nan 8.270 nan 0.000 0.438 23 K N -0.702 119.770 120.400 0.121 0.000 2.283 23 K HA -0.112 4.208 4.320 0.001 0.000 0.202 23 K C 1.276 177.835 176.600 -0.068 0.000 1.048 23 K CA 0.837 57.152 56.287 0.047 0.000 0.948 23 K CB 0.061 32.619 32.500 0.097 0.000 0.742 23 K HN 0.409 nan 8.250 nan 0.000 0.458 24 H N -0.965 118.182 119.070 0.128 0.000 2.586 24 H HA 0.107 4.663 4.556 0.000 0.000 0.273 24 H C 0.874 176.230 175.328 0.047 0.000 0.997 24 H CA 0.568 56.678 56.048 0.103 0.000 1.177 24 H CB 1.028 30.882 29.762 0.153 0.000 1.471 24 H HN 0.379 nan 8.280 nan 0.000 0.538 25 G N 1.985 110.852 108.800 0.112 0.000 2.198 25 G HA2 -0.283 3.677 3.960 0.001 0.000 0.260 25 G HA3 -0.283 3.677 3.960 0.001 0.000 0.260 25 G C 0.462 175.397 174.900 0.058 0.000 1.025 25 G CA 0.617 45.754 45.100 0.062 0.000 0.769 25 G HN 0.391 nan 8.290 nan 0.000 0.507 26 V N -3.410 116.553 119.914 0.081 0.000 2.769 26 V HA 0.912 5.033 4.120 0.001 0.000 0.312 26 V C -1.800 174.326 176.094 0.053 0.000 1.058 26 V CA -2.971 59.357 62.300 0.045 0.000 0.952 26 V CB 1.805 33.642 31.823 0.023 0.000 1.019 26 V HN 0.034 nan 8.190 nan 0.000 0.445 27 P HA 0.253 nan 4.420 nan 0.000 0.267 27 P C -2.587 174.753 177.300 0.067 0.000 1.200 27 P CA -0.646 62.482 63.100 0.046 0.000 0.772 27 P CB -0.212 31.510 31.700 0.036 0.000 0.855 28 P HA 0.136 nan 4.420 nan 0.000 0.274 28 P C -0.581 176.773 177.300 0.090 0.000 1.237 28 P CA 0.046 63.197 63.100 0.085 0.000 0.793 28 P CB 0.781 32.522 31.700 0.067 0.000 0.977 29 L N 1.167 122.456 121.223 0.109 0.000 2.416 29 L HA 0.444 4.785 4.340 0.001 0.000 0.262 29 L C 0.949 177.862 176.870 0.071 0.000 1.093 29 L CA -0.647 54.257 54.840 0.106 0.000 0.801 29 L CB 0.519 42.659 42.059 0.136 0.000 1.191 29 L HN 0.280 nan 8.230 nan 0.000 0.459 30 K N 1.385 121.821 120.400 0.059 0.000 2.316 30 K HA 0.563 4.883 4.320 0.001 0.000 0.251 30 K C -0.895 175.712 176.600 0.011 0.000 0.934 30 K CA -0.715 55.593 56.287 0.034 0.000 0.802 30 K CB 2.353 34.875 32.500 0.037 0.000 1.171 30 K HN 0.366 nan 8.250 nan 0.000 0.426 34 N N 1.021 119.695 118.700 -0.044 0.000 2.142 34 N HA 0.002 4.742 4.740 0.001 0.000 0.186 34 N C 1.436 176.914 175.510 -0.053 0.000 1.023 34 N CA 1.491 54.514 53.050 -0.046 0.000 0.852 34 N CB 0.048 38.498 38.487 -0.061 0.000 0.998 34 N HN 0.156 nan 8.380 nan 0.000 0.424 35 L N 0.056 121.236 121.223 -0.073 0.000 2.083 35 L HA -0.123 4.217 4.340 0.001 0.000 0.209 35 L C 1.810 178.636 176.870 -0.074 0.000 1.083 35 L CA 0.760 55.553 54.840 -0.077 0.000 0.752 35 L CB -0.539 41.466 42.059 -0.089 0.000 0.899 35 L HN 0.282 nan 8.230 nan 0.000 0.433 36 N N 0.372 119.017 118.700 -0.093 0.000 2.084 36 N HA -0.155 4.585 4.740 0.001 0.000 0.190 36 N C 1.911 177.411 175.510 -0.018 0.000 1.030 36 N CA 1.225 54.204 53.050 -0.118 0.000 0.849 36 N CB -0.194 38.184 38.487 -0.181 0.000 1.012 36 N HN 0.276 nan 8.380 nan 0.000 0.423 37 R N 0.945 121.446 120.500 0.001 0.000 2.081 37 R HA -0.044 4.296 4.340 0.001 0.000 0.235 37 R C 1.934 178.253 176.300 0.033 0.000 1.131 37 R CA 1.069 57.186 56.100 0.028 0.000 0.960 37 R CB -0.138 30.173 30.300 0.018 0.000 0.856 37 R HN 0.449 nan 8.270 nan 0.000 0.436 38 E N 0.369 120.577 120.200 0.015 0.000 2.072 38 E HA -0.141 4.209 4.350 0.001 0.000 0.191 38 E C 2.045 178.685 176.600 0.068 0.000 0.985 38 E CA 1.062 57.479 56.400 0.027 0.000 0.801 38 E CB -0.070 29.626 29.700 -0.007 0.000 0.750 38 E HN 0.339 nan 8.360 nan 0.000 0.452 39 A N 1.188 124.041 122.820 0.054 0.000 1.930 39 A HA -0.246 4.075 4.320 0.001 0.000 0.217 39 A C 2.142 179.813 177.584 0.145 0.000 1.175 39 A CA 1.601 53.699 52.037 0.102 0.000 0.627 39 A CB -0.392 18.639 19.000 0.053 0.000 0.815 39 A HN 0.106 nan 8.150 nan 0.000 0.443 40 Q N -0.141 119.727 119.800 0.114 0.000 2.079 40 Q HA -0.212 4.128 4.340 0.001 0.000 0.200 40 Q C 2.170 178.224 176.000 0.090 0.000 0.974 40 Q CA 2.303 58.175 55.803 0.116 0.000 0.840 40 Q CB -0.455 28.353 28.738 0.117 0.000 0.898 40 Q HN 0.757 nan 8.270 nan 0.000 0.430 41 Q N -1.367 118.487 119.800 0.090 0.000 2.084 41 Q HA -0.229 4.111 4.340 0.001 0.000 0.202 41 Q C 1.867 177.928 176.000 0.101 0.000 0.978 41 Q CA 1.665 57.514 55.803 0.078 0.000 0.844 41 Q CB -0.316 28.468 28.738 0.077 0.000 0.898 41 Q HN 0.638 nan 8.270 nan 0.000 0.426 42 Y N 0.615 120.927 120.300 0.020 0.000 2.242 42 Y HA -0.210 4.340 4.550 0.001 0.000 0.291 42 Y C 2.676 178.592 175.900 0.027 0.000 1.137 42 Y CA 1.535 59.647 58.100 0.021 0.000 1.181 42 Y CB -0.049 38.431 38.460 0.033 0.000 0.989 42 Y HN 0.367 nan 8.280 nan 0.000 0.527 43 S N -0.353 115.356 115.700 0.015 0.000 2.382 43 S HA -0.227 4.243 4.470 0.001 0.000 0.228 43 S C 1.607 176.135 174.600 -0.121 0.000 1.027 43 S CA 1.550 59.738 58.200 -0.020 0.000 0.991 43 S CB -0.516 62.744 63.200 0.100 0.000 0.823 43 S HN 0.629 nan 8.310 nan 0.000 0.469 44 E N 1.535 121.678 120.200 -0.094 0.000 2.150 44 E HA 0.050 4.400 4.350 0.001 0.000 0.193 44 E C 2.420 178.904 176.600 -0.193 0.000 0.985 44 E CA 0.867 57.197 56.400 -0.116 0.000 0.814 44 E CB -0.376 29.290 29.700 -0.055 0.000 0.752 44 E HN 0.729 nan 8.360 nan 0.000 0.466 45 A N 1.178 123.862 122.820 -0.226 0.000 1.898 45 A HA -0.134 4.186 4.320 0.001 0.000 0.216 45 A C 2.166 179.519 177.584 -0.386 0.000 1.181 45 A CA 0.933 52.814 52.037 -0.259 0.000 0.620 45 A CB -0.546 18.316 19.000 -0.231 0.000 0.819 45 A HN 0.122 nan 8.150 nan 0.000 0.442 46 L N -0.831 120.064 121.223 -0.546 0.000 2.093 46 L HA -0.171 4.169 4.340 0.001 0.000 0.208 46 L C 3.045 179.334 176.870 -0.969 0.000 1.085 46 L CA 1.028 55.497 54.840 -0.617 0.000 0.755 46 L CB -0.534 41.246 42.059 -0.466 0.000 0.904 46 L HN 0.440 nan 8.230 nan 0.000 0.435 47 A N -0.766 121.523 122.820 -0.885 0.000 2.015 47 A HA -0.144 4.176 4.320 0.001 0.000 0.219 47 A C 2.485 179.789 177.584 -0.466 0.000 1.163 47 A CA 1.813 53.325 52.037 -0.875 0.000 0.646 47 A CB -0.385 18.407 19.000 -0.345 0.000 0.806 47 A HN 0.372 nan 8.150 nan 0.000 0.448 48 S N -0.396 115.105 115.700 -0.332 0.000 2.371 48 S HA -0.120 4.351 4.470 0.001 0.000 0.224 48 S C 2.187 176.682 174.600 -0.176 0.000 1.029 48 S CA 1.867 59.949 58.200 -0.196 0.000 0.978 48 S CB -0.437 62.675 63.200 -0.147 0.000 0.833 48 S HN 0.898 nan 8.310 nan 0.000 0.466 49 T N -1.050 113.372 114.554 -0.219 0.000 3.035 49 T HA 0.181 4.531 4.350 0.001 0.000 0.259 49 T C 0.791 175.408 174.700 -0.138 0.000 1.078 49 T CA 0.191 62.200 62.100 -0.150 0.000 1.132 49 T CB -0.216 68.573 68.868 -0.132 0.000 0.900 49 T HN 0.345 nan 8.240 nan 0.000 0.480 50 R N 0.068 120.415 120.500 -0.254 0.000 3.951 50 R HA -0.099 4.242 4.340 0.001 0.000 0.352 50 R C -0.798 175.537 176.300 0.058 0.000 1.178 50 R CA 0.791 56.839 56.100 -0.087 0.000 0.949 50 R CB -2.489 27.863 30.300 0.085 0.000 1.452 50 R HN 0.516 nan 8.270 nan 0.000 0.540 51 I N 1.964 122.514 120.570 -0.033 0.000 2.354 51 I HA 0.244 4.414 4.170 0.001 0.000 0.286 51 I C 0.599 176.740 176.117 0.041 0.000 1.007 51 I CA -0.732 60.573 61.300 0.008 0.000 1.167 51 I CB 1.278 39.267 38.000 -0.018 0.000 1.320 51 I HN -0.037 nan 8.210 nan 0.000 0.458 52 L N 8.312 129.588 121.223 0.089 0.000 2.410 52 L HA 0.349 4.689 4.340 0.001 0.000 0.273 52 L C 0.049 176.954 176.870 0.057 0.000 1.152 52 L CA 0.221 55.125 54.840 0.107 0.000 0.855 52 L CB 0.278 42.390 42.059 0.087 0.000 1.129 52 L HN 0.647 nan 8.230 nan 0.000 0.463 53 K N 1.373 121.815 120.400 0.070 0.000 2.639 53 K HA 0.369 4.689 4.320 0.001 0.000 0.279 53 K C -1.335 175.341 176.600 0.128 0.000 0.976 53 K CA -1.032 55.304 56.287 0.081 0.000 0.861 53 K CB 1.026 33.593 32.500 0.112 0.000 1.436 53 K HN 0.283 nan 8.250 nan 0.000 0.400 54 H N 1.126 120.299 119.070 0.172 0.000 2.629 54 H HA 0.117 4.673 4.556 0.001 0.000 0.357 54 H C 0.341 175.680 175.328 0.019 0.000 1.121 54 H CA 0.559 56.675 56.048 0.112 0.000 1.406 54 H CB 1.569 31.351 29.762 0.034 0.000 1.456 54 H HN 0.773 nan 8.280 nan 0.000 0.579 55 S N 2.880 118.483 115.700 -0.162 0.000 2.608 55 S HA 0.056 4.526 4.470 0.001 0.000 0.261 55 S C -1.774 172.695 174.600 -0.218 0.000 1.314 55 S CA -1.130 56.731 58.200 -0.565 0.000 0.992 55 S CB 1.232 63.747 63.200 -1.142 0.000 0.935 55 S HN 0.344 nan 8.310 nan 0.000 0.564 56 P HA -0.026 nan 4.420 nan 0.000 0.217 56 P C 1.070 178.307 177.300 -0.105 0.000 1.150 56 P CA 1.107 64.150 63.100 -0.095 0.000 0.832 56 P CB -0.007 31.653 31.700 -0.066 0.000 0.787 57 E N -0.813 119.304 120.200 -0.139 0.000 2.077 57 E HA -0.153 4.198 4.350 0.001 0.000 0.193 57 E C 2.190 178.724 176.600 -0.110 0.000 0.989 57 E CA 1.471 57.804 56.400 -0.111 0.000 0.800 57 E CB -1.085 28.547 29.700 -0.114 0.000 0.746 57 E HN 0.120 nan 8.360 nan 0.000 0.452 58 S N -0.392 115.230 115.700 -0.129 0.000 2.355 58 S HA -0.124 4.347 4.470 0.001 0.000 0.222 58 S C 2.033 176.546 174.600 -0.146 0.000 1.031 58 S CA 1.407 59.530 58.200 -0.128 0.000 0.993 58 S CB -0.270 62.884 63.200 -0.077 0.000 0.859 58 S HN 0.194 nan 8.310 nan 0.000 0.453 59 S N 1.213 116.848 115.700 -0.108 0.000 2.399 59 S HA 0.025 4.496 4.470 0.001 0.000 0.231 59 S C 1.707 176.248 174.600 -0.098 0.000 1.022 59 S CA 0.924 59.068 58.200 -0.095 0.000 0.983 59 S CB -0.250 62.921 63.200 -0.048 0.000 0.803 59 S HN 0.527 nan 8.310 nan 0.000 0.480 60 R N 0.398 120.844 120.500 -0.091 0.000 2.317 60 R HA 0.211 4.552 4.340 0.001 0.000 0.208 60 R C 1.380 177.622 176.300 -0.097 0.000 0.914 60 R CA 0.423 56.473 56.100 -0.083 0.000 1.060 60 R CB -0.044 30.218 30.300 -0.063 0.000 1.015 60 R HN 0.418 nan 8.270 nan 0.000 0.498 61 G N 1.465 110.190 108.800 -0.124 0.000 2.168 61 G HA2 -0.342 3.619 3.960 0.001 0.000 0.257 61 G HA3 -0.342 3.619 3.960 0.001 0.000 0.257 61 G C 0.070 174.903 174.900 -0.113 0.000 0.997 61 G CA 0.274 45.286 45.100 -0.147 0.000 0.708 61 G HN 0.376 nan 8.290 nan 0.000 0.520 65 E N 0.063 120.290 120.200 0.045 0.000 2.321 65 E HA 0.432 4.782 4.350 0.001 0.000 0.281 65 E C -1.530 175.052 176.600 -0.031 0.000 0.910 65 E CA -0.814 55.613 56.400 0.045 0.000 0.770 65 E CB 1.593 31.339 29.700 0.077 0.000 1.225 65 E HN 0.335 nan 8.360 nan 0.000 0.417 66 N N 3.530 122.141 118.700 -0.148 0.000 2.321 66 N HA 0.527 5.267 4.740 0.001 0.000 0.299 66 N C -1.137 174.301 175.510 -0.119 0.000 1.048 66 N CA -0.369 52.328 53.050 -0.588 0.000 0.836 66 N CB 1.583 39.197 38.487 -1.455 0.000 1.269 66 N HN 0.402 nan 8.380 nan 0.000 0.486 67 L N 0.818 122.152 121.223 0.185 0.000 2.342 67 L HA 0.919 5.259 4.340 0.001 0.000 0.271 67 L C -0.295 177.048 176.870 0.789 0.000 1.008 67 L CA -1.074 54.053 54.840 0.478 0.000 0.818 67 L CB 1.914 44.130 42.059 0.261 0.000 1.296 67 L HN 0.499 nan 8.230 nan 0.000 0.427 68 A N 1.709 124.913 122.820 0.640 0.000 2.437 68 A HA 0.600 4.920 4.320 0.001 0.000 0.293 68 A C -2.102 175.600 177.584 0.198 0.000 1.038 68 A CA -0.350 51.952 52.037 0.441 0.000 0.708 68 A CB 1.225 20.372 19.000 0.244 0.000 1.251 68 A HN 0.752 nan 8.150 nan 0.000 0.409 69 W N 2.454 123.702 121.300 -0.088 0.000 2.761 69 W HA 0.755 5.415 4.660 0.000 0.000 0.340 69 W C -0.386 175.932 176.519 -0.335 0.000 1.072 69 W CA 0.195 57.340 57.345 -0.334 0.000 1.215 69 W CB 1.980 31.212 29.460 -0.380 0.000 1.420 69 W HN 1.239 nan 8.180 nan 0.000 0.519 70 A N 2.032 123.841 122.820 -1.685 0.000 2.606 70 A HA 0.446 4.766 4.320 0.001 0.000 0.293 70 A C 0.225 176.502 177.584 -2.180 0.000 1.082 70 A CA -0.012 50.949 52.037 -1.793 0.000 0.685 70 A CB 1.061 19.134 19.000 -1.545 0.000 1.284 70 A HN 1.009 nan 8.150 nan 0.000 0.408 71 S N -0.510 114.299 115.700 -1.485 0.000 2.522 71 S HA 0.161 4.632 4.470 0.001 0.000 0.227 71 S C 0.516 174.884 174.600 -0.387 0.000 0.986 71 S CA 1.272 59.049 58.200 -0.705 0.000 0.929 71 S CB -0.825 62.280 63.200 -0.159 0.000 0.769 71 S HN 1.265 nan 8.310 nan 0.000 0.529 72 Y N -0.645 119.426 120.300 -0.382 0.000 2.686 72 Y HA 0.759 5.309 4.550 0.001 0.000 0.330 72 Y C -0.588 175.165 175.900 -0.245 0.000 1.082 72 Y CA -1.983 55.975 58.100 -0.236 0.000 1.158 72 Y CB -0.045 38.314 38.460 -0.168 0.000 1.333 72 Y HN -0.155 nan 8.280 nan 0.000 0.519 73 D N 1.445 121.847 120.400 0.003 0.000 2.338 73 D HA 0.117 4.757 4.640 0.001 0.000 0.255 73 D C -0.899 175.414 176.300 0.022 0.000 1.237 73 D CA 0.151 54.108 54.000 -0.072 0.000 0.883 73 D CB 0.482 41.262 40.800 -0.033 0.000 1.087 73 D HN 0.580 nan 8.370 nan 0.000 0.485 74 Q N 1.686 121.404 119.800 -0.137 0.000 2.352 74 Q HA 0.267 4.608 4.340 0.001 0.000 0.260 74 Q C 0.511 176.601 176.000 0.150 0.000 0.976 74 Q CA -0.246 55.556 55.803 -0.002 0.000 0.881 74 Q CB 0.885 29.551 28.738 -0.120 0.000 1.235 74 Q HN 0.529 nan 8.270 nan 0.000 0.419 75 T N -1.620 113.063 114.554 0.215 0.000 2.918 75 T HA 0.345 4.695 4.350 0.001 0.000 0.283 75 T C 1.226 176.096 174.700 0.285 0.000 1.001 75 T CA -0.364 61.894 62.100 0.264 0.000 1.041 75 T CB 1.360 70.311 68.868 0.140 0.000 1.028 75 T HN 0.655 nan 8.240 nan 0.000 0.511 76 G N 0.255 109.137 108.800 0.136 0.000 2.422 76 G HA2 -0.176 3.784 3.960 0.001 0.000 0.218 76 G HA3 -0.176 3.784 3.960 0.001 0.000 0.218 76 G C 1.383 176.223 174.900 -0.099 0.000 1.146 76 G CA 0.761 45.708 45.100 -0.255 0.000 0.769 76 G HN 0.819 nan 8.290 nan 0.000 0.547 77 K N 0.427 120.812 120.400 -0.025 0.000 2.057 77 K HA -0.083 4.238 4.320 0.001 0.000 0.207 77 K C 2.409 179.020 176.600 0.018 0.000 1.049 77 K CA 1.406 57.693 56.287 -0.000 0.000 0.931 77 K CB -0.150 32.351 32.500 0.002 0.000 0.714 77 K HN 0.393 nan 8.250 nan 0.000 0.440 78 E N 0.012 120.226 120.200 0.023 0.000 2.110 78 E HA -0.171 4.180 4.350 0.001 0.000 0.193 78 E C 1.974 178.540 176.600 -0.057 0.000 0.988 78 E CA 1.336 57.750 56.400 0.022 0.000 0.804 78 E CB 0.062 29.802 29.700 0.066 0.000 0.745 78 E HN 0.093 nan 8.360 nan 0.000 0.458 79 V N 1.278 121.108 119.914 -0.139 0.000 2.307 79 V HA -0.260 3.860 4.120 0.001 0.000 0.245 79 V C 2.318 178.063 176.094 -0.582 0.000 1.045 79 V CA 1.866 63.901 62.300 -0.441 0.000 1.024 79 V CB -0.688 30.863 31.823 -0.453 0.000 0.651 79 V HN 0.329 nan 8.190 nan 0.000 0.449 80 A N -0.105 122.576 122.820 -0.231 0.000 1.902 80 A HA -0.247 4.074 4.320 0.001 0.000 0.217 80 A C 1.967 179.650 177.584 0.165 0.000 1.181 80 A CA 2.015 54.068 52.037 0.027 0.000 0.623 80 A CB -0.627 18.472 19.000 0.165 0.000 0.818 80 A HN 0.549 nan 8.150 nan 0.000 0.443 81 D N -0.787 119.715 120.400 0.170 0.000 2.117 81 D HA -0.141 4.499 4.640 0.001 0.000 0.197 81 D C 2.070 178.464 176.300 0.156 0.000 0.987 81 D CA 1.210 55.350 54.000 0.234 0.000 0.829 81 D CB -0.335 40.578 40.800 0.189 0.000 0.961 81 D HN 0.501 nan 8.370 nan 0.000 0.460 82 R N -0.299 120.236 120.500 0.059 0.000 2.075 82 R HA -0.126 4.214 4.340 0.001 0.000 0.232 82 R C 2.139 178.566 176.300 0.211 0.000 1.126 82 R CA 1.082 57.225 56.100 0.071 0.000 0.963 82 R CB -0.119 30.168 30.300 -0.022 0.000 0.858 82 R HN 0.190 nan 8.270 nan 0.000 0.435 83 W N -0.228 121.167 121.300 0.158 0.000 2.381 83 W HA -0.178 4.482 4.660 0.001 0.000 0.301 83 W C 2.061 178.672 176.519 0.153 0.000 1.205 83 W CA 0.436 57.896 57.345 0.191 0.000 1.285 83 W CB -1.308 28.311 29.460 0.265 0.000 1.133 83 W HN 0.187 nan 8.180 nan 0.000 0.521 84 Y N 2.298 122.700 120.300 0.170 0.000 2.293 84 Y HA -0.260 4.290 4.550 0.000 0.000 0.291 84 Y C 2.813 178.661 175.900 -0.087 0.000 1.137 84 Y CA 2.350 60.422 58.100 -0.046 0.000 1.202 84 Y CB -0.588 37.449 38.460 -0.706 0.000 0.990 84 Y HN -0.052 nan 8.280 nan 0.000 0.537 85 S N -0.130 115.586 115.700 0.027 0.000 2.440 85 S HA -0.280 4.190 4.470 0.001 0.000 0.240 85 S C 1.524 176.021 174.600 -0.171 0.000 1.014 85 S CA 1.624 59.796 58.200 -0.047 0.000 0.980 85 S CB -0.695 62.534 63.200 0.048 0.000 0.775 85 S HN 0.707 nan 8.310 nan 0.000 0.499 86 E N 0.748 120.860 120.200 -0.147 0.000 2.401 86 E HA -0.001 4.349 4.350 0.001 0.000 0.199 86 E C 1.751 178.127 176.600 -0.374 0.000 1.023 86 E CA 0.752 57.065 56.400 -0.146 0.000 0.859 86 E CB -0.439 29.270 29.700 0.015 0.000 0.780 86 E HN 0.702 nan 8.360 nan 0.000 0.523 87 I N 1.518 121.567 120.570 -0.868 0.000 2.423 87 I HA -0.324 3.846 4.170 0.001 0.000 0.254 87 I C 2.307 178.162 176.117 -0.437 0.000 1.151 87 I CA 1.228 61.795 61.300 -1.222 0.000 1.421 87 I CB 0.000 37.056 38.000 -1.573 0.000 1.079 87 I HN -0.007 nan 8.210 nan 0.000 0.431 88 K N 0.933 121.168 120.400 -0.274 0.000 2.211 88 K HA -0.200 4.120 4.320 0.001 0.000 0.204 88 K C 1.024 177.576 176.600 -0.079 0.000 1.047 88 K CA 2.044 58.262 56.287 -0.115 0.000 0.935 88 K CB -0.147 32.307 32.500 -0.076 0.000 0.728 88 K HN 0.492 nan 8.250 nan 0.000 0.452 89 N N -0.840 117.802 118.700 -0.096 0.000 2.235 89 N HA 0.003 4.743 4.740 0.001 0.000 0.209 89 N C -1.072 174.395 175.510 -0.071 0.000 1.122 89 N CA -0.320 52.687 53.050 -0.071 0.000 0.845 89 N CB 0.403 38.854 38.487 -0.061 0.000 1.004 89 N HN 0.100 nan 8.380 nan 0.000 0.499 90 Y N 1.431 121.599 120.300 -0.221 0.000 2.341 90 Y HA 0.313 4.863 4.550 0.000 0.000 0.340 90 Y C -0.435 175.278 175.900 -0.311 0.000 0.997 90 Y CA -1.091 56.842 58.100 -0.279 0.000 1.149 90 Y CB 0.466 38.718 38.460 -0.348 0.000 1.171 90 Y HN -0.066 nan 8.280 nan 0.000 0.494 91 N N 5.921 124.175 118.700 -0.744 0.000 2.462 91 N HA 0.073 4.813 4.740 0.001 0.000 0.242 91 N C -0.107 175.097 175.510 -0.509 0.000 1.010 91 N CA -0.006 52.784 53.050 -0.434 0.000 0.939 91 N CB 0.018 38.329 38.487 -0.292 0.000 1.127 91 N HN 0.695 nan 8.380 nan 0.000 0.509 92 F N 1.031 120.968 119.950 -0.021 0.000 2.546 92 F HA -0.021 4.506 4.527 0.000 0.000 0.298 92 F C 2.092 177.923 175.800 0.052 0.000 1.120 92 F CA 0.509 58.590 58.000 0.136 0.000 1.456 92 F CB 0.293 39.431 39.000 0.230 0.000 1.088 92 F HN 0.441 nan 8.300 nan 0.000 0.572 93 Q N 0.383 120.259 119.800 0.126 0.000 2.331 93 Q HA -0.053 4.287 4.340 0.001 0.000 0.203 93 Q C 0.536 176.544 176.000 0.012 0.000 0.944 93 Q CA 0.684 56.530 55.803 0.071 0.000 0.892 93 Q CB -0.264 28.500 28.738 0.044 0.000 0.983 93 Q HN 0.568 nan 8.270 nan 0.000 0.482 94 Q N 0.852 120.613 119.800 -0.065 0.000 3.122 94 Q HA 0.382 4.722 4.340 0.001 0.000 0.282 94 Q C -2.521 173.377 176.000 -0.169 0.000 0.947 94 Q CA -1.778 53.968 55.803 -0.095 0.000 0.812 94 Q CB 0.956 29.627 28.738 -0.112 0.000 1.333 94 Q HN -0.108 nan 8.270 nan 0.000 0.430 95 P HA 0.305 nan 4.420 nan 0.000 0.266 95 P C 0.145 177.435 177.300 -0.018 0.000 1.195 95 P CA 0.730 63.855 63.100 0.042 0.000 0.768 95 P CB 1.158 33.000 31.700 0.237 0.000 0.838 96 G N 1.384 110.125 108.800 -0.097 0.000 2.347 96 G HA2 0.225 4.186 3.960 0.001 0.000 0.303 96 G HA3 0.225 4.186 3.960 0.001 0.000 0.303 96 G C -1.853 172.499 174.900 -0.913 0.000 1.481 96 G CA -1.007 43.789 45.100 -0.507 0.000 0.914 96 G HN 0.423 nan 8.290 nan 0.000 0.638 97 F N 1.826 121.006 119.950 -1.283 0.000 2.471 97 F HA 0.665 5.192 4.527 0.001 0.000 0.353 97 F C 0.853 176.500 175.800 -0.254 0.000 1.113 97 F CA 0.882 58.436 58.000 -0.743 0.000 1.262 97 F CB 1.413 40.185 39.000 -0.380 0.000 1.146 97 F HN 0.835 nan 8.300 nan 0.000 0.578 98 T N 1.370 115.285 114.554 -1.065 0.000 2.993 98 T HA 0.269 4.620 4.350 0.001 0.000 0.312 98 T C 0.330 174.420 174.700 -1.016 0.000 1.115 98 T CA -0.535 61.101 62.100 -0.775 0.000 1.027 98 T CB 1.336 70.002 68.868 -0.336 0.000 1.116 98 T HN 0.503 nan 8.240 nan 0.000 0.464 99 S N 2.100 117.419 115.700 -0.636 0.000 2.383 99 S HA 0.010 4.481 4.470 0.001 0.000 0.229 99 S C 2.274 176.785 174.600 -0.149 0.000 1.030 99 S CA 1.646 59.663 58.200 -0.304 0.000 1.002 99 S CB -0.783 62.389 63.200 -0.046 0.000 0.829 99 S HN 1.027 nan 8.310 nan 0.000 0.467 100 G N 0.868 109.586 108.800 -0.136 0.000 2.509 100 G HA2 -0.113 3.847 3.960 0.001 0.000 0.218 100 G HA3 -0.113 3.847 3.960 0.001 0.000 0.218 100 G C 1.217 176.101 174.900 -0.027 0.000 1.124 100 G CA 1.418 46.479 45.100 -0.065 0.000 0.776 100 G HN 0.638 nan 8.290 nan 0.000 0.547 101 T N -3.648 110.889 114.554 -0.029 0.000 3.084 101 T HA 0.342 4.693 4.350 0.001 0.000 0.270 101 T C 2.114 176.901 174.700 0.144 0.000 1.008 101 T CA 0.857 63.021 62.100 0.108 0.000 0.900 101 T CB 0.821 69.829 68.868 0.234 0.000 1.084 101 T HN 0.092 nan 8.240 nan 0.000 0.538 102 G N 1.274 110.116 108.800 0.070 0.000 2.450 102 G HA2 -0.219 3.741 3.960 0.001 0.000 0.220 102 G HA3 -0.219 3.741 3.960 0.001 0.000 0.220 102 G C 1.286 176.263 174.900 0.128 0.000 1.130 102 G CA 0.829 46.016 45.100 0.144 0.000 0.760 102 G HN 0.575 nan 8.290 nan 0.000 0.557 103 H N -1.084 117.974 119.070 -0.021 0.000 2.403 103 H HA 0.081 4.638 4.556 0.001 0.000 0.298 103 H C 1.932 177.230 175.328 -0.050 0.000 1.059 103 H CA 0.814 56.788 56.048 -0.124 0.000 1.363 103 H CB -0.435 29.238 29.762 -0.147 0.000 1.410 103 H HN 0.397 nan 8.280 nan 0.000 0.528 104 F N 1.699 121.667 119.950 0.031 0.000 2.113 104 F HA -0.187 4.340 4.527 0.001 0.000 0.297 104 F C 2.395 178.109 175.800 -0.144 0.000 1.103 104 F CA 1.892 59.839 58.000 -0.090 0.000 1.248 104 F CB -0.891 37.986 39.000 -0.205 0.000 0.999 104 F HN 0.175 nan 8.300 nan 0.000 0.475 105 T N -1.088 113.145 114.554 -0.535 0.000 2.881 105 T HA -0.043 4.307 4.350 0.001 0.000 0.270 105 T C 2.106 176.585 174.700 -0.369 0.000 1.068 105 T CA 1.013 62.757 62.100 -0.593 0.000 1.131 105 T CB -1.124 67.677 68.868 -0.113 0.000 0.871 105 T HN 0.331 nan 8.240 nan 0.000 0.479 106 A N 1.542 124.139 122.820 -0.372 0.000 1.929 106 A HA 0.205 4.526 4.320 0.001 0.000 0.216 106 A C 2.440 179.643 177.584 -0.634 0.000 1.176 106 A CA 1.464 53.173 52.037 -0.546 0.000 0.628 106 A CB -0.771 17.846 19.000 -0.639 0.000 0.816 106 A HN 0.574 nan 8.150 nan 0.000 0.444 107 M N 0.508 119.834 119.600 -0.458 0.000 2.117 107 M HA -0.132 4.348 4.480 0.001 0.000 0.262 107 M C 1.671 177.904 176.300 -0.111 0.000 1.065 107 M CA 2.446 57.626 55.300 -0.201 0.000 1.114 107 M CB -0.105 32.480 32.600 -0.024 0.000 1.361 107 M HN 0.392 nan 8.290 nan 0.000 0.408 108 V N -3.049 116.701 119.914 -0.273 0.000 3.596 108 V HA 0.072 4.192 4.120 0.001 0.000 0.289 108 V C 0.543 176.520 176.094 -0.195 0.000 1.336 108 V CA -0.714 61.439 62.300 -0.244 0.000 1.137 108 V CB -1.267 30.248 31.823 -0.513 0.000 0.966 108 V HN 0.529 nan 8.190 nan 0.000 0.428 109 W N 2.796 123.871 121.300 -0.375 0.000 2.607 109 W HA 0.073 4.733 4.660 0.000 0.000 0.336 109 W C 1.448 177.853 176.519 -0.191 0.000 1.439 109 W CA 0.605 57.755 57.345 -0.326 0.000 1.346 109 W CB 0.683 29.926 29.460 -0.363 0.000 1.425 109 W HN 0.391 nan 8.180 nan 0.000 0.565 110 K N 3.806 123.956 120.400 -0.416 0.000 2.044 110 K HA -0.329 3.992 4.320 0.001 0.000 0.210 110 K C 1.595 178.119 176.600 -0.127 0.000 1.049 110 K CA 2.252 58.391 56.287 -0.247 0.000 0.927 110 K CB -0.190 32.132 32.500 -0.297 0.000 0.713 110 K HN 0.426 nan 8.250 nan 0.000 0.443 111 N N 0.019 118.626 118.700 -0.155 0.000 2.550 111 N HA -0.047 4.693 4.740 0.001 0.000 0.186 111 N C -0.615 174.972 175.510 0.129 0.000 1.110 111 N CA 0.529 53.599 53.050 0.033 0.000 0.912 111 N CB 0.158 38.700 38.487 0.090 0.000 0.968 111 N HN 0.064 nan 8.380 nan 0.000 0.448 112 T N 0.738 115.421 114.554 0.215 0.000 2.851 112 T HA 0.135 4.485 4.350 0.001 0.000 0.298 112 T C 0.911 175.683 174.700 0.121 0.000 0.977 112 T CA -0.170 62.016 62.100 0.143 0.000 1.126 112 T CB 1.222 70.175 68.868 0.143 0.000 0.916 112 T HN 0.099 nan 8.240 nan 0.000 0.529 113 K N 1.992 122.468 120.400 0.127 0.000 2.367 113 K HA 0.243 4.563 4.320 0.001 0.000 0.198 113 K C 0.402 177.096 176.600 0.157 0.000 1.132 113 K CA 0.589 56.960 56.287 0.139 0.000 0.941 113 K CB 0.565 33.155 32.500 0.151 0.000 1.052 113 K HN 0.429 nan 8.250 nan 0.000 0.507 114 K N 0.527 121.051 120.400 0.205 0.000 2.395 114 K HA 0.514 4.834 4.320 0.001 0.000 0.247 114 K C -0.752 175.924 176.600 0.128 0.000 0.973 114 K CA -0.597 55.781 56.287 0.152 0.000 0.828 114 K CB 2.753 35.335 32.500 0.137 0.000 1.272 114 K HN -0.076 nan 8.250 nan 0.000 0.439 115 M N 0.064 119.676 119.600 0.019 0.000 2.531 115 M HA 0.534 5.014 4.480 0.001 0.000 0.286 115 M C -1.469 174.738 176.300 -0.155 0.000 1.232 115 M CA -0.445 54.791 55.300 -0.107 0.000 0.877 115 M CB 2.541 35.044 32.600 -0.162 0.000 1.726 115 M HN 0.735 nan 8.290 nan 0.000 0.463 116 G N 1.832 110.501 108.800 -0.217 0.000 2.542 116 G HA2 0.693 4.654 3.960 0.001 0.000 0.311 116 G HA3 0.693 4.654 3.960 0.001 0.000 0.311 116 G C -2.018 172.768 174.900 -0.190 0.000 1.298 116 G CA -0.510 44.478 45.100 -0.186 0.000 0.973 116 G HN 0.620 nan 8.290 nan 0.000 0.487 117 V N 0.406 120.202 119.914 -0.196 0.000 2.656 117 V HA 0.934 5.055 4.120 0.001 0.000 0.307 117 V C 0.439 176.594 176.094 0.101 0.000 1.051 117 V CA -0.282 61.996 62.300 -0.037 0.000 0.893 117 V CB 1.904 33.704 31.823 -0.038 0.000 0.999 117 V HN 1.172 nan 8.190 nan 0.000 0.426 118 G N 2.657 111.620 108.800 0.272 0.000 2.667 118 G HA2 0.742 4.702 3.960 0.001 0.000 0.298 118 G HA3 0.742 4.702 3.960 0.001 0.000 0.298 118 G C -1.657 173.399 174.900 0.259 0.000 1.377 118 G CA -0.696 44.572 45.100 0.280 0.000 0.964 118 G HN 0.677 nan 8.290 nan 0.000 0.493 119 K N 0.016 120.477 120.400 0.103 0.000 2.535 119 K HA 0.717 5.037 4.320 0.001 0.000 0.251 119 K C -1.236 175.322 176.600 -0.070 0.000 0.942 119 K CA -0.649 55.586 56.287 -0.088 0.000 0.798 119 K CB 2.146 34.287 32.500 -0.599 0.000 1.267 119 K HN 0.978 nan 8.250 nan 0.000 0.434 120 A N 1.718 124.531 122.820 -0.011 0.000 2.515 120 A HA 0.636 4.956 4.320 0.001 0.000 0.298 120 A C -1.205 176.415 177.584 0.061 0.000 1.059 120 A CA -0.761 51.276 52.037 -0.001 0.000 0.698 120 A CB 1.633 20.628 19.000 -0.008 0.000 1.289 120 A HN 0.698 nan 8.150 nan 0.000 0.404 121 S N 0.977 116.693 115.700 0.027 0.000 2.509 121 S HA 0.812 5.282 4.470 0.001 0.000 0.297 121 S C 0.287 174.934 174.600 0.078 0.000 1.118 121 S CA -0.009 58.232 58.200 0.067 0.000 1.074 121 S CB 1.574 64.773 63.200 -0.001 0.000 1.038 121 S HN 1.905 nan 8.310 nan 0.000 0.498 122 A N 2.196 125.114 122.820 0.164 0.000 2.249 122 A HA 0.619 4.939 4.320 0.001 0.000 0.281 122 A C 1.356 178.983 177.584 0.072 0.000 1.127 122 A CA -0.459 51.642 52.037 0.108 0.000 0.833 122 A CB -0.324 18.820 19.000 0.240 0.000 1.140 122 A HN 0.902 nan 8.150 nan 0.000 0.502 123 S N 0.227 115.955 115.700 0.048 0.000 2.400 123 S HA -0.154 4.316 4.470 0.001 0.000 0.232 123 S C 1.116 175.746 174.600 0.050 0.000 1.025 123 S CA 1.758 59.979 58.200 0.036 0.000 0.993 123 S CB -0.412 62.803 63.200 0.024 0.000 0.808 123 S HN 0.875 nan 8.310 nan 0.000 0.478 124 D N -0.182 120.266 120.400 0.080 0.000 2.319 124 D HA 0.265 4.905 4.640 0.001 0.000 0.230 124 D C 1.203 177.545 176.300 0.070 0.000 1.094 124 D CA 0.641 54.690 54.000 0.081 0.000 0.856 124 D CB -0.599 40.266 40.800 0.109 0.000 0.915 124 D HN 0.354 nan 8.370 nan 0.000 0.517 125 G N 0.262 109.097 108.800 0.058 0.000 2.205 125 G HA2 -0.313 3.647 3.960 0.001 0.000 0.261 125 G HA3 -0.313 3.647 3.960 0.001 0.000 0.261 125 G C 0.469 175.354 174.900 -0.025 0.000 0.980 125 G CA 0.415 45.527 45.100 0.020 0.000 0.632 125 G HN 0.836 nan 8.290 nan 0.000 0.533 126 S N 0.239 115.943 115.700 0.008 0.000 2.576 126 S HA 0.625 5.095 4.470 0.001 0.000 0.276 126 S C 0.379 174.873 174.600 -0.176 0.000 1.339 126 S CA 0.625 58.712 58.200 -0.189 0.000 1.039 126 S CB 1.751 64.962 63.200 0.018 0.000 0.902 126 S HN 1.858 nan 8.310 nan 0.000 0.516 127 S N 1.255 116.644 115.700 -0.519 0.000 2.537 127 S HA 0.756 5.226 4.470 0.001 0.000 0.301 127 S C -1.145 173.181 174.600 -0.458 0.000 1.092 127 S CA -0.895 57.124 58.200 -0.301 0.000 1.048 127 S CB 0.314 63.330 63.200 -0.307 0.000 1.053 127 S HN 0.578 nan 8.310 nan 0.000 0.501 128 F N 1.267 121.167 119.950 -0.084 0.000 2.460 128 F HA 0.550 5.078 4.527 0.000 0.000 0.341 128 F C -0.352 175.471 175.800 0.037 0.000 1.130 128 F CA -0.932 57.090 58.000 0.036 0.000 0.962 128 F CB 1.904 40.937 39.000 0.056 0.000 1.171 128 F HN 0.394 nan 8.300 nan 0.000 0.436 129 V N 4.455 124.506 119.914 0.227 0.000 2.459 129 V HA 0.645 4.765 4.120 0.001 0.000 0.295 129 V C -0.538 175.806 176.094 0.417 0.000 1.029 129 V CA -0.810 61.666 62.300 0.295 0.000 0.874 129 V CB 2.043 34.050 31.823 0.307 0.000 0.985 129 V HN 0.471 nan 8.190 nan 0.000 0.438 130 V N 3.640 123.788 119.914 0.390 0.000 2.531 130 V HA 0.825 4.945 4.120 0.001 0.000 0.301 130 V C 0.055 176.323 176.094 0.290 0.000 1.034 130 V CA -0.537 61.977 62.300 0.355 0.000 0.865 130 V CB 1.790 33.804 31.823 0.318 0.000 0.995 130 V HN 0.988 nan 8.190 nan 0.000 0.424 131 A N 5.674 128.617 122.820 0.204 0.000 2.318 131 A HA 0.894 5.215 4.320 0.001 0.000 0.317 131 A C -0.447 176.919 177.584 -0.363 0.000 1.159 131 A CA -0.764 51.228 52.037 -0.075 0.000 0.799 131 A CB 1.148 20.141 19.000 -0.011 0.000 1.194 131 A HN 0.646 nan 8.150 nan 0.000 0.479 132 R N 1.129 121.374 120.500 -0.426 0.000 2.532 132 R HA 0.545 4.885 4.340 0.001 0.000 0.295 132 R C -1.734 174.259 176.300 -0.512 0.000 0.968 132 R CA -0.196 55.700 56.100 -0.339 0.000 0.916 132 R CB 1.314 31.527 30.300 -0.144 0.000 1.124 132 R HN 0.721 nan 8.270 nan 0.000 0.463 133 Y N 1.579 121.866 120.300 -0.022 0.000 2.425 133 Y HA 0.487 5.037 4.550 0.000 0.000 0.344 133 Y C -0.507 175.421 175.900 0.047 0.000 0.969 133 Y CA -0.965 57.131 58.100 -0.007 0.000 1.052 133 Y CB 1.970 40.386 38.460 -0.073 0.000 1.215 133 Y HN 0.482 nan 8.280 nan 0.000 0.451 134 F N 4.927 124.930 119.950 0.087 0.000 2.557 134 F HA 0.695 5.222 4.527 0.000 0.000 0.316 134 F C -3.063 172.767 175.800 0.049 0.000 1.141 134 F CA -2.678 55.339 58.000 0.030 0.000 0.922 134 F CB 2.139 41.138 39.000 -0.001 0.000 1.194 134 F HN 0.225 nan 8.300 nan 0.000 0.443 135 P HA 0.270 nan 4.420 nan 0.000 0.274 135 P C -1.157 175.890 177.300 -0.420 0.000 1.246 135 P CA -0.307 62.173 63.100 -1.033 0.000 0.795 135 P CB 0.759 31.986 31.700 -0.789 0.000 1.006 136 A N 1.751 124.353 122.820 -0.365 0.000 2.511 136 A HA 0.466 4.786 4.320 0.001 0.000 0.242 136 A C 0.976 178.210 177.584 -0.583 0.000 1.069 136 A CA 0.714 52.544 52.037 -0.346 0.000 0.763 136 A CB -0.786 18.039 19.000 -0.292 0.000 1.001 136 A HN 0.609 nan 8.150 nan 0.000 0.498 137 G N 0.216 108.510 108.800 -0.842 0.000 2.641 137 G HA2 0.421 4.381 3.960 0.001 0.000 0.239 137 G HA3 0.421 4.381 3.960 0.001 0.000 0.239 137 G C 0.207 174.158 174.900 -1.581 0.000 1.402 137 G CA -0.293 43.710 45.100 -1.828 0.000 1.046 137 G HN 1.052 nan 8.290 nan 0.000 0.565 138 N N -1.808 115.596 118.700 -2.159 0.000 2.727 138 N HA -0.171 4.570 4.740 0.001 0.000 0.249 138 N C -0.303 174.840 175.510 -0.611 0.000 1.048 138 N CA -0.066 52.399 53.050 -0.976 0.000 0.714 138 N CB -0.915 37.362 38.487 -0.350 0.000 0.959 138 N HN 0.240 nan 8.380 nan 0.000 0.544 139 V N 1.428 120.910 119.914 -0.720 0.000 2.470 139 V HA 0.040 4.160 4.120 0.001 0.000 0.276 139 V C 1.778 177.900 176.094 0.048 0.000 1.040 139 V CA 0.200 62.256 62.300 -0.407 0.000 1.008 139 V CB 1.316 32.747 31.823 -0.653 0.000 0.990 139 V HN 0.282 nan 8.190 nan 0.000 0.477 140 V N 2.104 122.002 119.914 -0.026 0.000 3.041 140 V HA 0.042 4.162 4.120 0.001 0.000 0.260 140 V C 1.026 177.240 176.094 0.200 0.000 1.105 140 V CA 0.434 62.814 62.300 0.133 0.000 1.125 140 V CB -0.901 30.883 31.823 -0.064 0.000 0.730 140 V HN 0.781 nan 8.190 nan 0.000 0.479 141 N N 1.849 120.658 118.700 0.182 0.000 2.344 141 N HA 0.026 4.766 4.740 0.001 0.000 0.236 141 N C 0.100 175.891 175.510 0.468 0.000 1.279 141 N CA 0.359 53.607 53.050 0.331 0.000 0.882 141 N CB 0.121 38.852 38.487 0.407 0.000 1.110 141 N HN 0.701 nan 8.380 nan 0.000 0.436 142 E N 0.400 120.766 120.200 0.276 0.000 2.529 142 E HA 0.056 4.406 4.350 0.001 0.000 0.259 142 E C 0.866 177.552 176.600 0.144 0.000 0.966 142 E CA 0.795 57.308 56.400 0.189 0.000 0.937 142 E CB -0.103 29.659 29.700 0.103 0.000 0.923 142 E HN 0.756 nan 8.360 nan 0.000 0.468 143 G N 4.081 112.957 108.800 0.125 0.000 2.299 143 G HA2 -0.348 3.613 3.960 0.001 0.000 0.237 143 G HA3 -0.348 3.613 3.960 0.001 0.000 0.237 143 G C 0.643 175.539 174.900 -0.007 0.000 1.027 143 G CA 0.255 45.358 45.100 0.005 0.000 0.619 143 G HN 0.604 nan 8.290 nan 0.000 0.513 144 F N 0.275 120.327 119.950 0.170 0.000 2.102 144 F HA 0.181 4.708 4.527 0.000 0.000 0.298 144 F C 2.490 178.311 175.800 0.035 0.000 1.105 144 F CA 1.901 59.995 58.000 0.155 0.000 1.239 144 F CB -0.481 38.713 39.000 0.324 0.000 0.991 144 F HN 0.191 nan 8.300 nan 0.000 0.474 145 F N 0.264 120.379 119.950 0.276 0.000 2.186 145 F HA -0.143 4.384 4.527 0.000 0.000 0.299 145 F C 2.474 178.297 175.800 0.037 0.000 1.090 145 F CA 1.514 59.610 58.000 0.159 0.000 1.307 145 F CB -0.771 38.424 39.000 0.325 0.000 1.019 145 F HN 0.002 nan 8.300 nan 0.000 0.489 146 E N 0.152 120.491 120.200 0.231 0.000 2.153 146 E HA -0.260 4.091 4.350 0.001 0.000 0.194 146 E C 2.105 178.713 176.600 0.013 0.000 0.988 146 E CA 1.284 57.768 56.400 0.140 0.000 0.811 146 E CB -0.096 29.670 29.700 0.109 0.000 0.746 146 E HN 0.539 nan 8.360 nan 0.000 0.466 147 E N -0.484 119.664 120.200 -0.087 0.000 2.230 147 E HA -0.071 4.279 4.350 0.001 0.000 0.192 147 E C 1.467 177.883 176.600 -0.307 0.000 0.987 147 E CA 0.558 56.855 56.400 -0.172 0.000 0.841 147 E CB 0.243 29.823 29.700 -0.200 0.000 0.783 147 E HN 0.214 nan 8.360 nan 0.000 0.481 148 N N -0.261 118.110 118.700 -0.548 0.000 2.348 148 N HA 0.047 4.788 4.740 0.001 0.000 0.183 148 N C -0.574 174.502 175.510 -0.724 0.000 1.094 148 N CA 0.212 52.701 53.050 -0.935 0.000 0.885 148 N CB 1.744 38.920 38.487 -2.185 0.000 1.065 148 N HN -0.066 nan 8.380 nan 0.000 0.472 149 V N 3.471 123.118 119.914 -0.444 0.000 2.275 149 V HA 0.365 4.486 4.120 0.001 0.000 0.272 149 V C -0.005 176.171 176.094 0.138 0.000 1.028 149 V CA -0.413 61.760 62.300 -0.213 0.000 0.810 149 V CB 1.126 32.807 31.823 -0.238 0.000 1.043 149 V HN 0.033 nan 8.190 nan 0.000 0.453 150 L N 6.939 128.261 121.223 0.165 0.000 2.343 150 L HA 0.561 4.901 4.340 0.001 0.000 0.275 150 L C -2.017 175.036 176.870 0.305 0.000 1.056 150 L CA -1.939 53.039 54.840 0.229 0.000 0.804 150 L CB 1.722 43.848 42.059 0.110 0.000 1.203 150 L HN 0.332 nan 8.230 nan 0.000 0.440 151 P HA 0.156 nan 4.420 nan 0.000 0.271 151 P C -2.550 174.531 177.300 -0.366 0.000 1.218 151 P CA -1.089 61.598 63.100 -0.688 0.000 0.780 151 P CB -0.029 31.323 31.700 -0.580 0.000 0.901 152 P HA 0.000 nan 4.420 nan 0.000 0.216 152 P CA 0.000 62.796 63.100 -0.507 0.000 0.800 152 P CB 0.000 31.476 31.700 -0.374 0.000 0.726