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 1w92_1_A DATA FIRST_RESID 3 DATA SEQUENCE RPESELIRQS WRVVSRSPLE HGTVLFARLF ALEPSLLPLF QYNGRQFSSP DATA SEQUENCE EDSLSSPEFL DHIRKVMLVI DAAVTNVEDL SSLEEYLTSL GRKHRAVGVR DATA SEQUENCE LSSFSTVGES LLYMLEKSLG PDFTPATRTA WSRLYGAVVQ AMSRGW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.270 176.300 -0.050 0.000 0.893 3 R CA 0.000 56.068 56.100 -0.053 0.000 0.921 3 R CB 0.000 30.258 30.300 -0.070 0.000 0.687 4 P HA -0.063 nan 4.420 nan 0.000 0.239 4 P C 0.686 177.959 177.300 -0.046 0.000 1.188 4 P CA 0.767 63.844 63.100 -0.039 0.000 0.794 4 P CB 0.336 32.017 31.700 -0.032 0.000 0.937 5 E N -0.314 119.849 120.200 -0.063 0.000 2.481 5 E HA 0.024 4.374 4.350 0.001 0.000 0.195 5 E C 1.282 177.814 176.600 -0.114 0.000 1.047 5 E CA 0.341 56.692 56.400 -0.083 0.000 0.867 5 E CB -0.473 29.171 29.700 -0.093 0.000 0.858 5 E HN 0.014 nan 8.360 nan 0.000 0.513 6 S N 1.345 116.984 115.700 -0.102 0.000 2.368 6 S HA -0.168 4.303 4.470 0.001 0.000 0.225 6 S C 1.745 176.295 174.600 -0.083 0.000 1.030 6 S CA 1.613 59.745 58.200 -0.113 0.000 0.999 6 S CB -0.137 63.011 63.200 -0.086 0.000 0.844 6 S HN 0.241 nan 8.310 nan 0.000 0.459 7 E N 1.172 121.343 120.200 -0.048 0.000 2.208 7 E HA 0.052 4.403 4.350 0.001 0.000 0.193 7 E C 1.837 178.436 176.600 -0.001 0.000 0.988 7 E CA 0.542 56.931 56.400 -0.017 0.000 0.828 7 E CB -0.278 29.419 29.700 -0.005 0.000 0.763 7 E HN 0.451 nan 8.360 nan 0.000 0.478 8 L N -0.203 121.009 121.223 -0.018 0.000 2.083 8 L HA -0.137 4.204 4.340 0.001 0.000 0.209 8 L C 2.289 179.187 176.870 0.047 0.000 1.083 8 L CA 0.926 55.776 54.840 0.017 0.000 0.752 8 L CB -0.352 41.703 42.059 -0.007 0.000 0.899 8 L HN 0.184 nan 8.230 nan 0.000 0.433 9 I N -0.561 119.953 120.570 -0.093 0.000 2.202 9 I HA -0.249 3.921 4.170 0.001 0.000 0.242 9 I C 2.799 178.961 176.117 0.074 0.000 1.091 9 I CA 1.167 62.345 61.300 -0.204 0.000 1.368 9 I CB -0.206 37.426 38.000 -0.614 0.000 1.058 9 I HN 0.178 nan 8.210 nan 0.000 0.410 10 R N 0.200 120.722 120.500 0.037 0.000 2.073 10 R HA -0.198 4.143 4.340 0.001 0.000 0.234 10 R C 2.321 178.737 176.300 0.193 0.000 1.134 10 R CA 1.376 57.550 56.100 0.124 0.000 0.952 10 R CB -0.349 29.986 30.300 0.059 0.000 0.850 10 R HN 0.466 nan 8.270 nan 0.000 0.433 11 Q N 0.075 119.962 119.800 0.146 0.000 2.079 11 Q HA -0.128 4.212 4.340 0.001 0.000 0.200 11 Q C 2.230 178.342 176.000 0.187 0.000 0.974 11 Q CA 1.955 57.840 55.803 0.136 0.000 0.840 11 Q CB 0.053 28.849 28.738 0.098 0.000 0.898 11 Q HN 0.384 nan 8.270 nan 0.000 0.430 12 S N -0.609 115.261 115.700 0.282 0.000 2.453 12 S HA -0.120 4.351 4.470 0.001 0.000 0.231 12 S C 1.478 176.303 174.600 0.376 0.000 1.005 12 S CA 0.181 58.589 58.200 0.346 0.000 0.949 12 S CB -0.535 62.986 63.200 0.534 0.000 0.774 12 S HN 0.556 nan 8.310 nan 0.000 0.510 13 W N 3.739 125.193 121.300 0.256 0.000 2.584 13 W HA -0.044 4.617 4.660 0.001 0.000 0.264 13 W C 2.301 178.854 176.519 0.058 0.000 1.264 13 W CA 0.779 58.245 57.345 0.201 0.000 1.306 13 W CB -0.009 29.636 29.460 0.309 0.000 1.110 13 W HN 0.504 nan 8.180 nan 0.000 0.606 14 R N 0.348 120.900 120.500 0.087 0.000 2.091 14 R HA -0.189 4.152 4.340 0.001 0.000 0.238 14 R C 1.792 177.985 176.300 -0.178 0.000 1.136 14 R CA 2.214 58.286 56.100 -0.046 0.000 0.959 14 R CB -1.400 28.916 30.300 0.025 0.000 0.856 14 R HN 0.031 nan 8.270 nan 0.000 0.437 15 V N 1.431 121.245 119.914 -0.165 0.000 2.231 15 V HA -0.292 3.828 4.120 0.001 0.000 0.248 15 V C 2.512 178.333 176.094 -0.454 0.000 1.054 15 V CA 2.031 64.199 62.300 -0.220 0.000 1.015 15 V CB -0.900 30.827 31.823 -0.161 0.000 0.638 15 V HN 0.460 nan 8.190 nan 0.000 0.444 16 V N 0.968 120.434 119.914 -0.747 0.000 2.427 16 V HA -0.161 3.959 4.120 0.001 0.000 0.248 16 V C 2.614 178.128 176.094 -0.966 0.000 1.051 16 V CA 2.528 64.075 62.300 -1.255 0.000 1.048 16 V CB -0.303 30.766 31.823 -1.256 0.000 0.666 16 V HN 0.766 nan 8.190 nan 0.000 0.456 17 S N 0.167 115.292 115.700 -0.958 0.000 2.447 17 S HA -0.135 4.336 4.470 0.001 0.000 0.233 17 S C 2.027 176.452 174.600 -0.292 0.000 1.006 17 S CA 1.215 59.015 58.200 -0.666 0.000 0.957 17 S CB -0.708 62.172 63.200 -0.534 0.000 0.773 17 S HN 0.715 nan 8.310 nan 0.000 0.507 18 R N 1.540 121.895 120.500 -0.242 0.000 2.235 18 R HA 0.082 4.423 4.340 0.001 0.000 0.213 18 R C 0.324 176.585 176.300 -0.065 0.000 1.059 18 R CA 1.084 57.115 56.100 -0.114 0.000 0.997 18 R CB -0.090 30.157 30.300 -0.089 0.000 0.884 18 R HN 0.618 nan 8.270 nan 0.000 0.462 19 S N -0.791 114.878 115.700 -0.051 0.000 2.317 19 S HA 0.244 4.715 4.470 0.001 0.000 0.144 19 S C -2.232 172.424 174.600 0.092 0.000 1.660 19 S CA -1.173 57.051 58.200 0.040 0.000 1.273 19 S CB 1.585 64.835 63.200 0.083 0.000 1.330 19 S HN -0.114 nan 8.310 nan 0.000 0.395 20 P HA -0.055 nan 4.420 nan 0.000 0.219 20 P C 1.511 178.832 177.300 0.036 0.000 1.150 20 P CA 0.320 63.417 63.100 -0.005 0.000 0.814 20 P CB 0.183 31.880 31.700 -0.004 0.000 0.787 21 L N 0.449 121.680 121.223 0.014 0.000 2.072 21 L HA -0.040 4.300 4.340 0.001 0.000 0.205 21 L C 2.314 179.179 176.870 -0.008 0.000 1.079 21 L CA 1.822 56.661 54.840 -0.001 0.000 0.752 21 L CB -1.184 40.863 42.059 -0.019 0.000 0.906 21 L HN -0.174 nan 8.230 nan 0.000 0.436 22 E N -1.146 119.029 120.200 -0.041 0.000 2.051 22 E HA -0.262 4.089 4.350 0.001 0.000 0.192 22 E C 2.050 178.534 176.600 -0.193 0.000 0.991 22 E CA 1.786 58.105 56.400 -0.135 0.000 0.799 22 E CB -0.266 29.293 29.700 -0.234 0.000 0.748 22 E HN 0.642 nan 8.360 nan 0.000 0.449 23 H N -0.640 118.385 119.070 -0.076 0.000 2.357 23 H HA -0.017 4.539 4.556 0.001 0.000 0.301 23 H C 2.217 177.524 175.328 -0.035 0.000 1.082 23 H CA 1.311 57.303 56.048 -0.093 0.000 1.342 23 H CB -0.367 29.289 29.762 -0.177 0.000 1.389 23 H HN 0.237 nan 8.280 nan 0.000 0.511 24 G N -0.661 108.209 108.800 0.117 0.000 2.432 24 G HA2 -0.258 3.702 3.960 0.001 0.000 0.219 24 G HA3 -0.258 3.702 3.960 0.001 0.000 0.219 24 G C 1.698 176.726 174.900 0.212 0.000 1.135 24 G CA 1.397 46.598 45.100 0.169 0.000 0.767 24 G HN 0.346 nan 8.290 nan 0.000 0.550 25 T N 0.800 115.424 114.554 0.116 0.000 2.746 25 T HA -0.120 4.230 4.350 0.001 0.000 0.267 25 T C 2.578 177.343 174.700 0.108 0.000 1.039 25 T CA 1.266 63.438 62.100 0.119 0.000 1.142 25 T CB -0.237 68.659 68.868 0.048 0.000 0.866 25 T HN 0.079 nan 8.240 nan 0.000 0.444 26 V N 1.573 121.517 119.914 0.050 0.000 2.295 26 V HA -0.132 3.989 4.120 0.001 0.000 0.246 26 V C 2.390 178.525 176.094 0.069 0.000 1.049 26 V CA 1.483 63.822 62.300 0.065 0.000 1.024 26 V CB -0.702 31.139 31.823 0.029 0.000 0.648 26 V HN 0.416 nan 8.190 nan 0.000 0.447 27 L N -1.098 120.136 121.223 0.018 0.000 2.012 27 L HA -0.218 4.123 4.340 0.001 0.000 0.210 27 L C 2.352 179.039 176.870 -0.305 0.000 1.073 27 L CA 2.080 56.838 54.840 -0.138 0.000 0.748 27 L CB -0.286 41.643 42.059 -0.216 0.000 0.891 27 L HN 0.249 nan 8.230 nan 0.000 0.431 28 F N -0.381 119.515 119.950 -0.090 0.000 2.259 28 F HA -0.088 4.440 4.527 0.001 0.000 0.298 28 F C 2.529 178.172 175.800 -0.263 0.000 1.088 28 F CA 0.968 58.828 58.000 -0.233 0.000 1.358 28 F CB -0.722 38.234 39.000 -0.073 0.000 1.040 28 F HN 0.142 nan 8.300 nan 0.000 0.505 29 A N 0.120 122.979 122.820 0.066 0.000 1.902 29 A HA -0.239 4.081 4.320 0.001 0.000 0.217 29 A C 2.188 179.748 177.584 -0.040 0.000 1.181 29 A CA 1.947 54.021 52.037 0.063 0.000 0.623 29 A CB -0.644 18.397 19.000 0.068 0.000 0.818 29 A HN 0.258 nan 8.150 nan 0.000 0.443 30 R N -0.465 119.954 120.500 -0.135 0.000 2.081 30 R HA -0.079 4.261 4.340 0.001 0.000 0.235 30 R C 1.892 178.054 176.300 -0.229 0.000 1.131 30 R CA 1.655 57.582 56.100 -0.287 0.000 0.960 30 R CB -0.930 29.088 30.300 -0.469 0.000 0.856 30 R HN 0.417 nan 8.270 nan 0.000 0.436 31 L N -0.307 120.755 121.223 -0.269 0.000 2.042 31 L HA -0.080 4.260 4.340 0.001 0.000 0.210 31 L C 1.698 178.516 176.870 -0.088 0.000 1.076 31 L CA 1.810 56.497 54.840 -0.254 0.000 0.749 31 L CB -0.601 41.195 42.059 -0.440 0.000 0.893 31 L HN 0.159 nan 8.230 nan 0.000 0.432 32 F N -0.373 119.598 119.950 0.036 0.000 2.325 32 F HA 0.082 4.609 4.527 0.001 0.000 0.299 32 F C 2.455 178.251 175.800 -0.007 0.000 1.090 32 F CA 0.538 58.558 58.000 0.034 0.000 1.392 32 F CB -1.509 37.507 39.000 0.026 0.000 1.053 32 F HN 0.185 nan 8.300 nan 0.000 0.521 33 A N -0.009 122.878 122.820 0.112 0.000 1.929 33 A HA -0.047 4.274 4.320 0.001 0.000 0.216 33 A C 2.226 179.814 177.584 0.007 0.000 1.176 33 A CA 1.143 53.197 52.037 0.029 0.000 0.628 33 A CB -0.863 18.111 19.000 -0.043 0.000 0.816 33 A HN 0.363 nan 8.150 nan 0.000 0.444 34 L N -1.761 119.452 121.223 -0.016 0.000 2.209 34 L HA 0.069 4.409 4.340 0.001 0.000 0.207 34 L C 0.968 177.857 176.870 0.031 0.000 1.094 34 L CA 0.955 55.785 54.840 -0.017 0.000 0.790 34 L CB 0.088 42.115 42.059 -0.054 0.000 0.932 34 L HN 0.390 nan 8.230 nan 0.000 0.447 35 E N -0.445 119.804 120.200 0.082 0.000 3.117 35 E HA 0.151 4.501 4.350 0.001 0.000 0.262 35 E C -2.009 174.708 176.600 0.195 0.000 1.202 35 E CA -1.456 55.014 56.400 0.116 0.000 0.853 35 E CB 0.897 30.662 29.700 0.109 0.000 1.426 35 E HN -0.117 nan 8.360 nan 0.000 0.387 36 P HA -0.126 nan 4.420 nan 0.000 0.230 36 P C 0.979 178.334 177.300 0.093 0.000 1.158 36 P CA 0.739 63.914 63.100 0.124 0.000 0.769 36 P CB 0.254 31.986 31.700 0.053 0.000 0.807 37 S N -0.717 115.042 115.700 0.098 0.000 2.547 37 S HA -0.016 4.455 4.470 0.001 0.000 0.235 37 S C 1.795 176.463 174.600 0.113 0.000 0.980 37 S CA 0.406 58.651 58.200 0.076 0.000 0.941 37 S CB -1.333 61.901 63.200 0.058 0.000 0.763 37 S HN 0.126 nan 8.310 nan 0.000 0.532 38 L N 0.027 121.381 121.223 0.219 0.000 2.509 38 L HA 0.220 4.561 4.340 0.001 0.000 0.222 38 L C 2.228 179.326 176.870 0.379 0.000 1.123 38 L CA 0.112 55.149 54.840 0.328 0.000 0.856 38 L CB -0.397 41.966 42.059 0.506 0.000 0.985 38 L HN 0.304 nan 8.230 nan 0.000 0.456 39 L N 1.490 122.791 121.223 0.131 0.000 2.042 39 L HA -0.108 4.233 4.340 0.001 0.000 0.210 39 L C -0.538 176.356 176.870 0.041 0.000 1.076 39 L CA 2.095 56.843 54.840 -0.155 0.000 0.749 39 L CB -1.181 40.611 42.059 -0.444 0.000 0.893 39 L HN 0.110 nan 8.230 nan 0.000 0.432 40 P HA -0.100 nan 4.420 nan 0.000 0.230 40 P C 1.783 179.019 177.300 -0.107 0.000 1.158 40 P CA 1.116 64.180 63.100 -0.059 0.000 0.769 40 P CB -0.062 31.601 31.700 -0.061 0.000 0.807 41 L N -2.716 118.440 121.223 -0.112 0.000 2.376 41 L HA -0.014 4.327 4.340 0.001 0.000 0.219 41 L C 0.597 177.126 176.870 -0.569 0.000 1.133 41 L CA 0.587 55.222 54.840 -0.343 0.000 0.816 41 L CB -0.602 41.219 42.059 -0.397 0.000 0.933 41 L HN -0.092 nan 8.230 nan 0.000 0.449 42 F N 1.153 121.041 119.950 -0.104 0.000 2.384 42 F HA 0.268 4.795 4.527 0.001 0.000 0.359 42 F C 0.336 175.765 175.800 -0.619 0.000 1.143 42 F CA -0.472 57.394 58.000 -0.223 0.000 1.216 42 F CB 0.213 39.346 39.000 0.221 0.000 1.512 42 F HN -0.001 nan 8.300 nan 0.000 0.573 43 Q N 3.416 122.798 119.800 -0.696 0.000 2.348 43 Q HA 0.417 4.758 4.340 0.001 0.000 0.265 43 Q C -1.461 174.092 176.000 -0.746 0.000 0.998 43 Q CA -0.759 54.648 55.803 -0.661 0.000 0.831 43 Q CB 2.162 30.668 28.738 -0.387 0.000 1.251 43 Q HN 0.461 nan 8.270 nan 0.000 0.456 44 Y N 0.496 120.683 120.300 -0.187 0.000 2.409 44 Y HA 0.214 4.764 4.550 0.001 0.000 0.343 44 Y C 0.210 176.059 175.900 -0.085 0.000 0.973 44 Y CA -1.304 56.752 58.100 -0.073 0.000 1.064 44 Y CB 1.620 40.088 38.460 0.015 0.000 1.207 44 Y HN 0.729 nan 8.280 nan 0.000 0.452 45 N N 0.973 119.736 118.700 0.104 0.000 2.754 45 N HA -0.180 4.561 4.740 0.001 0.000 0.248 45 N C 0.704 176.207 175.510 -0.012 0.000 1.093 45 N CA 0.630 53.706 53.050 0.044 0.000 0.699 45 N CB -0.874 37.649 38.487 0.059 0.000 1.016 45 N HN 1.244 nan 8.380 nan 0.000 0.552 46 G N -0.487 108.286 108.800 -0.045 0.000 2.341 46 G HA2 -0.364 3.596 3.960 0.001 0.000 0.292 46 G HA3 -0.364 3.596 3.960 0.001 0.000 0.292 46 G C -0.016 174.825 174.900 -0.098 0.000 1.021 46 G CA 1.035 46.091 45.100 -0.074 0.000 0.905 46 G HN 0.557 nan 8.290 nan 0.000 0.508 47 R N -1.042 119.370 120.500 -0.146 0.000 2.725 47 R HA 0.631 4.972 4.340 0.001 0.000 0.277 47 R C -0.186 175.935 176.300 -0.297 0.000 0.987 47 R CA -0.754 55.244 56.100 -0.171 0.000 0.901 47 R CB 1.497 31.719 30.300 -0.131 0.000 1.207 47 R HN 0.299 nan 8.270 nan 0.000 0.463 48 Q N 1.924 121.577 119.800 -0.246 0.000 2.256 48 Q HA 0.355 4.695 4.340 0.001 0.000 0.257 48 Q C -1.032 174.819 176.000 -0.248 0.000 0.936 48 Q CA -0.698 54.932 55.803 -0.288 0.000 0.903 48 Q CB 0.820 29.460 28.738 -0.163 0.000 1.263 48 Q HN 0.376 nan 8.270 nan 0.000 0.440 49 F N 1.586 121.471 119.950 -0.107 0.000 2.543 49 F HA -0.004 4.523 4.527 0.001 0.000 0.375 49 F C 1.521 177.238 175.800 -0.139 0.000 1.075 49 F CA 0.193 58.112 58.000 -0.136 0.000 1.225 49 F CB 0.971 39.833 39.000 -0.230 0.000 1.099 49 F HN 0.600 nan 8.300 nan 0.000 0.561 50 S N 1.416 117.168 115.700 0.087 0.000 2.377 50 S HA 0.018 4.488 4.470 0.001 0.000 0.223 50 S C 0.734 175.320 174.600 -0.022 0.000 1.030 50 S CA 0.833 59.039 58.200 0.011 0.000 0.970 50 S CB 0.069 63.274 63.200 0.008 0.000 0.830 50 S HN 0.540 nan 8.310 nan 0.000 0.473 51 S N 0.739 116.416 115.700 -0.037 0.000 2.599 51 S HA 0.518 4.988 4.470 0.001 0.000 0.294 51 S C -2.304 172.190 174.600 -0.178 0.000 1.094 51 S CA -1.104 57.044 58.200 -0.087 0.000 0.931 51 S CB 1.795 64.961 63.200 -0.057 0.000 1.093 51 S HN 0.048 nan 8.310 nan 0.000 0.488 52 P HA -0.191 nan 4.420 nan 0.000 0.216 52 P C 1.553 178.733 177.300 -0.200 0.000 1.153 52 P CA 1.078 64.038 63.100 -0.233 0.000 0.858 52 P CB 0.022 31.714 31.700 -0.013 0.000 0.789 53 E N -0.108 120.020 120.200 -0.119 0.000 2.209 53 E HA -0.230 4.121 4.350 0.001 0.000 0.196 53 E C 1.073 177.575 176.600 -0.164 0.000 0.993 53 E CA 1.350 57.688 56.400 -0.103 0.000 0.819 53 E CB -1.185 28.483 29.700 -0.053 0.000 0.745 53 E HN 0.279 nan 8.360 nan 0.000 0.477 54 D N 1.657 121.932 120.400 -0.209 0.000 2.144 54 D HA -0.132 4.509 4.640 0.001 0.000 0.199 54 D C 2.218 178.159 176.300 -0.598 0.000 0.984 54 D CA 2.035 55.907 54.000 -0.214 0.000 0.834 54 D CB -0.226 40.560 40.800 -0.023 0.000 0.955 54 D HN 0.404 nan 8.370 nan 0.000 0.465 55 S N 0.593 115.638 115.700 -1.092 0.000 2.399 55 S HA -0.095 4.376 4.470 0.001 0.000 0.231 55 S C 2.164 176.410 174.600 -0.590 0.000 1.022 55 S CA 0.526 57.719 58.200 -1.679 0.000 0.983 55 S CB -0.661 61.450 63.200 -1.814 0.000 0.803 55 S HN 0.256 nan 8.310 nan 0.000 0.480 56 L N 2.227 123.287 121.223 -0.272 0.000 2.465 56 L HA 0.030 4.371 4.340 0.001 0.000 0.224 56 L C 2.645 179.502 176.870 -0.021 0.000 1.145 56 L CA 1.101 55.926 54.840 -0.026 0.000 0.834 56 L CB -0.676 41.380 42.059 -0.005 0.000 0.944 56 L HN 0.595 nan 8.230 nan 0.000 0.451 57 S N -2.425 113.238 115.700 -0.061 0.000 2.548 57 S HA -0.003 4.468 4.470 0.001 0.000 0.215 57 S C 1.003 175.628 174.600 0.042 0.000 0.976 57 S CA -0.299 57.898 58.200 -0.004 0.000 0.908 57 S CB 0.079 63.279 63.200 0.000 0.000 0.781 57 S HN 0.228 nan 8.310 nan 0.000 0.519 58 S N 3.010 118.752 115.700 0.069 0.000 2.452 58 S HA 0.418 4.888 4.470 0.001 0.000 0.284 58 S C -1.528 173.128 174.600 0.093 0.000 1.171 58 S CA -1.705 56.591 58.200 0.161 0.000 1.064 58 S CB 1.098 64.537 63.200 0.399 0.000 0.967 58 S HN 0.113 nan 8.310 nan 0.000 0.484 59 P HA -0.093 nan 4.420 nan 0.000 0.215 59 P C 0.879 178.132 177.300 -0.079 0.000 1.153 59 P CA 1.181 64.272 63.100 -0.015 0.000 0.853 59 P CB 0.153 31.844 31.700 -0.015 0.000 0.788 60 E N -0.953 119.141 120.200 -0.176 0.000 2.051 60 E HA -0.167 4.184 4.350 0.001 0.000 0.192 60 E C 1.828 178.208 176.600 -0.366 0.000 0.991 60 E CA 0.994 57.136 56.400 -0.429 0.000 0.799 60 E CB -1.091 27.968 29.700 -1.067 0.000 0.748 60 E HN 0.170 nan 8.360 nan 0.000 0.449 61 F N 0.791 120.559 119.950 -0.304 0.000 2.134 61 F HA -0.115 4.412 4.527 0.001 0.000 0.299 61 F C 1.741 177.500 175.800 -0.067 0.000 1.097 61 F CA 1.241 59.225 58.000 -0.027 0.000 1.264 61 F CB -0.144 38.906 39.000 0.083 0.000 1.001 61 F HN -0.044 nan 8.300 nan 0.000 0.479 62 L N -0.284 120.872 121.223 -0.112 0.000 2.083 62 L HA -0.221 4.119 4.340 0.001 0.000 0.209 62 L C 2.025 178.777 176.870 -0.196 0.000 1.083 62 L CA 1.353 56.086 54.840 -0.178 0.000 0.752 62 L CB -0.850 41.177 42.059 -0.053 0.000 0.899 62 L HN 0.066 nan 8.230 nan 0.000 0.433 63 D N -1.221 119.094 120.400 -0.142 0.000 2.144 63 D HA -0.210 4.431 4.640 0.001 0.000 0.199 63 D C 2.033 178.262 176.300 -0.119 0.000 0.984 63 D CA 0.995 54.932 54.000 -0.105 0.000 0.834 63 D CB -0.240 40.517 40.800 -0.072 0.000 0.955 63 D HN 0.379 nan 8.370 nan 0.000 0.465 64 H N 0.878 119.805 119.070 -0.238 0.000 2.353 64 H HA -0.059 4.498 4.556 0.001 0.000 0.300 64 H C 2.218 177.349 175.328 -0.328 0.000 1.090 64 H CA 0.943 56.859 56.048 -0.220 0.000 1.327 64 H CB -0.170 29.469 29.762 -0.206 0.000 1.383 64 H HN 0.130 nan 8.280 nan 0.000 0.508 65 I N 0.684 120.866 120.570 -0.647 0.000 2.163 65 I HA -0.300 3.870 4.170 0.001 0.000 0.243 65 I C 2.955 178.943 176.117 -0.215 0.000 1.085 65 I CA 1.272 62.269 61.300 -0.506 0.000 1.347 65 I CB -0.322 37.439 38.000 -0.398 0.000 1.044 65 I HN 0.221 nan 8.210 nan 0.000 0.408 66 R N 0.963 121.365 120.500 -0.164 0.000 2.091 66 R HA -0.191 4.150 4.340 0.001 0.000 0.238 66 R C 2.322 178.599 176.300 -0.037 0.000 1.136 66 R CA 1.500 57.563 56.100 -0.062 0.000 0.959 66 R CB -0.273 29.998 30.300 -0.049 0.000 0.856 66 R HN 0.390 nan 8.270 nan 0.000 0.437 67 K N 0.089 120.440 120.400 -0.082 0.000 2.026 67 K HA -0.106 4.215 4.320 0.001 0.000 0.208 67 K C 2.083 178.690 176.600 0.011 0.000 1.048 67 K CA 1.431 57.702 56.287 -0.026 0.000 0.929 67 K CB -0.234 32.256 32.500 -0.017 0.000 0.713 67 K HN -0.030 nan 8.250 nan 0.000 0.439 68 V N 1.505 121.376 119.914 -0.071 0.000 2.287 68 V HA -0.279 3.841 4.120 0.001 0.000 0.248 68 V C 2.314 178.510 176.094 0.169 0.000 1.053 68 V CA 1.610 63.959 62.300 0.081 0.000 1.027 68 V CB -0.397 31.500 31.823 0.123 0.000 0.646 68 V HN 0.365 nan 8.190 nan 0.000 0.447 69 M N -0.989 118.708 119.600 0.162 0.000 2.213 69 M HA -0.109 4.371 4.480 0.001 0.000 0.263 69 M C 2.194 178.658 176.300 0.275 0.000 1.062 69 M CA 1.619 57.078 55.300 0.265 0.000 1.105 69 M CB -1.202 31.524 32.600 0.210 0.000 1.385 69 M HN 0.381 nan 8.290 nan 0.000 0.417 70 L N 0.013 121.336 121.223 0.166 0.000 2.141 70 L HA -0.066 4.274 4.340 0.001 0.000 0.209 70 L C 2.196 179.135 176.870 0.114 0.000 1.094 70 L CA 1.188 56.110 54.840 0.137 0.000 0.763 70 L CB -0.405 41.699 42.059 0.075 0.000 0.908 70 L HN -0.006 nan 8.230 nan 0.000 0.437 71 V N -0.422 119.570 119.914 0.129 0.000 2.453 71 V HA -0.235 3.886 4.120 0.001 0.000 0.247 71 V C 2.378 178.533 176.094 0.103 0.000 1.048 71 V CA 1.833 64.213 62.300 0.134 0.000 1.049 71 V CB -0.390 31.579 31.823 0.244 0.000 0.672 71 V HN 0.387 nan 8.190 nan 0.000 0.457 72 I N 0.477 121.114 120.570 0.112 0.000 2.315 72 I HA -0.240 3.930 4.170 0.001 0.000 0.248 72 I C 2.296 178.265 176.117 -0.248 0.000 1.117 72 I CA 1.961 63.242 61.300 -0.031 0.000 1.404 72 I CB -0.409 37.586 38.000 -0.009 0.000 1.071 72 I HN 0.354 nan 8.210 nan 0.000 0.419 73 D N 1.003 121.388 120.400 -0.025 0.000 2.149 73 D HA -0.190 4.450 4.640 0.001 0.000 0.198 73 D C 2.189 178.460 176.300 -0.050 0.000 0.990 73 D CA 1.469 55.489 54.000 0.033 0.000 0.839 73 D CB 0.105 41.121 40.800 0.361 0.000 0.948 73 D HN 0.317 nan 8.370 nan 0.000 0.460 74 A N 0.353 123.160 122.820 -0.022 0.000 1.898 74 A HA 0.049 4.369 4.320 0.001 0.000 0.216 74 A C 2.357 179.898 177.584 -0.072 0.000 1.181 74 A CA 1.966 53.979 52.037 -0.041 0.000 0.620 74 A CB -1.032 17.938 19.000 -0.049 0.000 0.819 74 A HN 0.314 nan 8.150 nan 0.000 0.442 75 A N -0.433 122.334 122.820 -0.089 0.000 1.908 75 A HA -0.040 4.281 4.320 0.001 0.000 0.218 75 A C 2.236 179.703 177.584 -0.196 0.000 1.181 75 A CA 1.884 53.850 52.037 -0.118 0.000 0.627 75 A CB -1.019 17.920 19.000 -0.101 0.000 0.818 75 A HN 0.400 nan 8.150 nan 0.000 0.445 76 V N -0.225 119.509 119.914 -0.300 0.000 2.287 76 V HA -0.262 3.859 4.120 0.001 0.000 0.248 76 V C 2.737 178.734 176.094 -0.162 0.000 1.053 76 V CA 2.543 64.650 62.300 -0.322 0.000 1.027 76 V CB -1.391 30.140 31.823 -0.486 0.000 0.646 76 V HN 0.614 nan 8.190 nan 0.000 0.447 77 T N 0.355 114.850 114.554 -0.099 0.000 2.737 77 T HA -0.200 4.151 4.350 0.001 0.000 0.269 77 T C 1.244 175.911 174.700 -0.055 0.000 1.040 77 T CA 1.968 64.041 62.100 -0.044 0.000 1.142 77 T CB -0.414 68.443 68.868 -0.018 0.000 0.861 77 T HN 0.571 nan 8.240 nan 0.000 0.456 78 N N 0.203 118.860 118.700 -0.072 0.000 2.320 78 N HA 0.243 4.983 4.740 0.001 0.000 0.237 78 N C 1.145 176.605 175.510 -0.084 0.000 1.129 78 N CA -0.135 52.877 53.050 -0.063 0.000 0.854 78 N CB 0.592 39.050 38.487 -0.048 0.000 1.083 78 N HN 0.038 nan 8.380 nan 0.000 0.504 79 V N 0.667 120.513 119.914 -0.113 0.000 2.490 79 V HA -0.190 3.931 4.120 0.001 0.000 0.250 79 V C 1.679 177.708 176.094 -0.110 0.000 1.061 79 V CA 1.763 63.977 62.300 -0.143 0.000 1.064 79 V CB -0.073 31.633 31.823 -0.196 0.000 0.670 79 V HN 0.349 nan 8.190 nan 0.000 0.461 80 E N -0.477 119.673 120.200 -0.083 0.000 2.347 80 E HA -0.118 4.232 4.350 0.001 0.000 0.196 80 E C 1.362 177.929 176.600 -0.056 0.000 1.008 80 E CA 1.278 57.639 56.400 -0.065 0.000 0.852 80 E CB 0.134 29.805 29.700 -0.050 0.000 0.783 80 E HN 0.768 nan 8.360 nan 0.000 0.505 81 D N -1.093 119.274 120.400 -0.055 0.000 3.013 81 D HA 0.047 4.687 4.640 0.001 0.000 0.235 81 D C 1.124 177.393 176.300 -0.052 0.000 1.540 81 D CA 0.246 54.219 54.000 -0.046 0.000 1.303 81 D CB 0.261 41.041 40.800 -0.034 0.000 0.980 81 D HN -0.019 nan 8.370 nan 0.000 0.250 82 L N -0.724 120.470 121.223 -0.048 0.000 2.126 82 L HA -0.204 4.137 4.340 0.001 0.000 0.482 82 L C 1.342 178.194 176.870 -0.029 0.000 0.738 82 L CA 1.731 56.543 54.840 -0.047 0.000 2.764 82 L CB -1.997 40.023 42.059 -0.065 0.000 0.966 82 L HN 0.252 nan 8.230 nan 0.000 0.645 83 S N -1.860 113.824 115.700 -0.026 0.000 2.515 83 S HA -0.039 4.431 4.470 0.001 0.000 0.231 83 S C 1.766 176.365 174.600 -0.003 0.000 0.987 83 S CA 1.193 59.384 58.200 -0.015 0.000 0.936 83 S CB 0.100 63.290 63.200 -0.016 0.000 0.766 83 S HN 0.528 nan 8.310 nan 0.000 0.528 84 S N 0.750 116.447 115.700 -0.004 0.000 2.419 84 S HA 0.197 4.668 4.470 0.001 0.000 0.233 84 S C 1.367 175.981 174.600 0.023 0.000 1.016 84 S CA 0.692 58.895 58.200 0.004 0.000 0.974 84 S CB -0.399 62.798 63.200 -0.006 0.000 0.786 84 S HN 0.640 nan 8.310 nan 0.000 0.492 85 L N 1.230 122.472 121.223 0.033 0.000 2.640 85 L HA 0.179 4.519 4.340 0.001 0.000 0.230 85 L C 2.071 178.998 176.870 0.094 0.000 1.123 85 L CA 0.176 55.065 54.840 0.082 0.000 0.900 85 L CB -0.179 41.931 42.059 0.086 0.000 1.146 85 L HN 0.473 nan 8.230 nan 0.000 0.484 86 E N 0.093 120.320 120.200 0.045 0.000 2.086 86 E HA -0.285 4.065 4.350 0.001 0.000 0.200 86 E C 1.281 177.900 176.600 0.032 0.000 1.012 86 E CA 1.474 57.889 56.400 0.025 0.000 0.812 86 E CB -0.137 29.567 29.700 0.007 0.000 0.743 86 E HN 0.369 nan 8.360 nan 0.000 0.453 87 E N 0.128 120.357 120.200 0.048 0.000 2.152 87 E HA -0.141 4.209 4.350 0.001 0.000 0.192 87 E C 1.861 178.486 176.600 0.041 0.000 0.983 87 E CA 0.862 57.285 56.400 0.039 0.000 0.818 87 E CB -0.417 29.310 29.700 0.045 0.000 0.758 87 E HN 0.470 nan 8.360 nan 0.000 0.467 88 Y N 1.621 121.935 120.300 0.023 0.000 2.145 88 Y HA -0.173 4.377 4.550 0.001 0.000 0.286 88 Y C 2.113 178.042 175.900 0.049 0.000 1.145 88 Y CA 1.417 59.538 58.100 0.035 0.000 1.148 88 Y CB -0.388 38.091 38.460 0.033 0.000 0.981 88 Y HN -0.072 nan 8.280 nan 0.000 0.507 89 L N -0.963 120.194 121.223 -0.110 0.000 2.093 89 L HA -0.206 4.135 4.340 0.001 0.000 0.208 89 L C 2.306 179.103 176.870 -0.122 0.000 1.085 89 L CA 1.705 56.459 54.840 -0.143 0.000 0.755 89 L CB -0.906 41.150 42.059 -0.006 0.000 0.904 89 L HN 0.189 nan 8.230 nan 0.000 0.435 90 T N -0.723 113.788 114.554 -0.071 0.000 2.777 90 T HA -0.166 4.185 4.350 0.001 0.000 0.266 90 T C 2.157 176.822 174.700 -0.059 0.000 1.040 90 T CA 1.615 63.697 62.100 -0.029 0.000 1.141 90 T CB -0.200 68.663 68.868 -0.008 0.000 0.868 90 T HN 0.549 nan 8.240 nan 0.000 0.444 91 S N 1.718 117.346 115.700 -0.119 0.000 2.383 91 S HA -0.047 4.423 4.470 0.001 0.000 0.227 91 S C 2.049 176.561 174.600 -0.147 0.000 1.026 91 S CA 0.729 58.855 58.200 -0.124 0.000 0.981 91 S CB -0.721 62.413 63.200 -0.110 0.000 0.818 91 S HN 0.278 nan 8.310 nan 0.000 0.472 92 L N 2.629 123.689 121.223 -0.273 0.000 2.083 92 L HA 0.164 4.505 4.340 0.001 0.000 0.209 92 L C 2.471 179.425 176.870 0.140 0.000 1.083 92 L CA 1.882 56.664 54.840 -0.097 0.000 0.752 92 L CB -1.346 40.592 42.059 -0.200 0.000 0.899 92 L HN 0.412 nan 8.230 nan 0.000 0.433 93 G N -0.991 107.859 108.800 0.084 0.000 2.418 93 G HA2 -0.351 3.609 3.960 0.001 0.000 0.217 93 G HA3 -0.351 3.609 3.960 0.001 0.000 0.217 93 G C 1.778 176.589 174.900 -0.149 0.000 1.158 93 G CA 0.824 46.026 45.100 0.170 0.000 0.771 93 G HN 0.395 nan 8.290 nan 0.000 0.545 94 R N 0.596 121.020 120.500 -0.127 0.000 2.105 94 R HA -0.106 4.235 4.340 0.001 0.000 0.239 94 R C 2.435 178.607 176.300 -0.213 0.000 1.135 94 R CA 1.948 57.920 56.100 -0.213 0.000 0.967 94 R CB -0.225 30.003 30.300 -0.120 0.000 0.861 94 R HN 0.356 nan 8.270 nan 0.000 0.442 95 K N -0.780 119.560 120.400 -0.100 0.000 2.097 95 K HA -0.165 4.156 4.320 0.001 0.000 0.206 95 K C 1.677 178.181 176.600 -0.159 0.000 1.049 95 K CA 2.006 58.233 56.287 -0.099 0.000 0.933 95 K CB -0.199 32.275 32.500 -0.043 0.000 0.717 95 K HN 0.365 nan 8.250 nan 0.000 0.442 96 H N -0.274 118.693 119.070 -0.172 0.000 2.321 96 H HA -0.007 4.549 4.556 0.001 0.000 0.300 96 H C 2.076 177.226 175.328 -0.297 0.000 1.087 96 H CA 2.055 58.023 56.048 -0.134 0.000 1.319 96 H CB -0.068 29.739 29.762 0.076 0.000 1.379 96 H HN 0.161 nan 8.280 nan 0.000 0.501 97 R N 0.713 120.821 120.500 -0.654 0.000 2.083 97 R HA -0.159 4.181 4.340 0.001 0.000 0.237 97 R C 2.343 178.445 176.300 -0.329 0.000 1.137 97 R CA 1.232 56.876 56.100 -0.760 0.000 0.951 97 R CB -0.372 29.120 30.300 -1.348 0.000 0.851 97 R HN 0.358 nan 8.270 nan 0.000 0.434 98 A N 0.796 123.448 122.820 -0.279 0.000 1.903 98 A HA -0.180 4.140 4.320 0.001 0.000 0.219 98 A C 2.108 179.609 177.584 -0.137 0.000 1.191 98 A CA 2.091 54.023 52.037 -0.175 0.000 0.638 98 A CB -0.821 18.090 19.000 -0.148 0.000 0.823 98 A HN 0.399 nan 8.150 nan 0.000 0.451 99 V N -3.617 116.208 119.914 -0.147 0.000 3.630 99 V HA 0.513 4.633 4.120 0.001 0.000 0.273 99 V C 1.244 177.270 176.094 -0.114 0.000 1.248 99 V CA 0.868 63.083 62.300 -0.141 0.000 1.170 99 V CB -0.869 30.842 31.823 -0.187 0.000 0.899 99 V HN 1.713 nan 8.190 nan 0.000 0.457 100 G N 0.098 108.855 108.800 -0.072 0.000 2.141 100 G HA2 -0.174 3.786 3.960 0.001 0.000 0.231 100 G HA3 -0.174 3.786 3.960 0.001 0.000 0.231 100 G C 0.153 175.077 174.900 0.041 0.000 0.984 100 G CA 0.272 45.359 45.100 -0.020 0.000 0.660 100 G HN 1.815 nan 8.290 nan 0.000 0.525 101 V N -0.518 119.449 119.914 0.089 0.000 2.649 101 V HA 0.803 4.923 4.120 0.001 0.000 0.292 101 V C 0.589 176.890 176.094 0.345 0.000 1.055 101 V CA -0.925 61.480 62.300 0.175 0.000 1.023 101 V CB 0.846 32.794 31.823 0.207 0.000 0.992 101 V HN 0.416 nan 8.190 nan 0.000 0.480 102 R N 4.208 124.823 120.500 0.191 0.000 2.457 102 R HA 0.461 4.802 4.340 0.001 0.000 0.284 102 R C 0.964 177.209 176.300 -0.092 0.000 1.024 102 R CA -0.742 55.445 56.100 0.145 0.000 1.025 102 R CB 1.469 31.810 30.300 0.070 0.000 1.063 102 R HN 0.774 nan 8.270 nan 0.000 0.493 103 L N 1.228 122.261 121.223 -0.317 0.000 2.079 103 L HA -0.244 4.096 4.340 0.001 0.000 0.210 103 L C 2.403 179.227 176.870 -0.077 0.000 1.081 103 L CA 1.921 56.503 54.840 -0.429 0.000 0.752 103 L CB -0.404 41.331 42.059 -0.540 0.000 0.896 103 L HN 0.816 nan 8.230 nan 0.000 0.433 104 S N -1.764 113.899 115.700 -0.062 0.000 2.440 104 S HA -0.152 4.319 4.470 0.001 0.000 0.238 104 S C 1.869 176.482 174.600 0.022 0.000 1.010 104 S CA 1.359 59.560 58.200 0.002 0.000 0.972 104 S CB -0.340 62.862 63.200 0.002 0.000 0.774 104 S HN 0.336 nan 8.310 nan 0.000 0.501 105 S N 0.847 116.529 115.700 -0.030 0.000 2.522 105 S HA 0.231 4.701 4.470 0.001 0.000 0.227 105 S C 1.020 175.622 174.600 0.005 0.000 0.986 105 S CA 0.230 58.420 58.200 -0.017 0.000 0.929 105 S CB -0.516 62.668 63.200 -0.026 0.000 0.769 105 S HN 0.525 nan 8.310 nan 0.000 0.529 106 F N 2.828 122.808 119.950 0.049 0.000 2.161 106 F HA -0.179 4.349 4.527 0.001 0.000 0.300 106 F C 2.808 178.718 175.800 0.185 0.000 1.089 106 F CA 1.296 59.364 58.000 0.112 0.000 1.282 106 F CB -0.839 38.168 39.000 0.010 0.000 1.010 106 F HN 0.263 nan 8.300 nan 0.000 0.485 107 S N -1.522 114.351 115.700 0.288 0.000 2.382 107 S HA -0.179 4.291 4.470 0.001 0.000 0.228 107 S C 1.969 176.628 174.600 0.098 0.000 1.027 107 S CA 1.697 60.014 58.200 0.194 0.000 0.991 107 S CB -1.153 62.119 63.200 0.119 0.000 0.823 107 S HN 0.347 nan 8.310 nan 0.000 0.469 108 T N 2.139 116.738 114.554 0.075 0.000 2.821 108 T HA 0.044 4.395 4.350 0.001 0.000 0.267 108 T C 1.884 176.564 174.700 -0.033 0.000 1.046 108 T CA 1.183 63.291 62.100 0.015 0.000 1.139 108 T CB -0.490 68.390 68.868 0.021 0.000 0.871 108 T HN 0.279 nan 8.240 nan 0.000 0.454 109 V N 1.491 121.412 119.914 0.011 0.000 2.427 109 V HA -0.083 4.038 4.120 0.001 0.000 0.248 109 V C 2.850 178.813 176.094 -0.219 0.000 1.051 109 V CA 1.933 64.206 62.300 -0.046 0.000 1.048 109 V CB -1.281 30.618 31.823 0.127 0.000 0.666 109 V HN 0.584 nan 8.190 nan 0.000 0.456 110 G N -0.471 108.120 108.800 -0.348 0.000 2.418 110 G HA2 -0.201 3.759 3.960 0.001 0.000 0.217 110 G HA3 -0.201 3.759 3.960 0.001 0.000 0.217 110 G C 1.463 176.125 174.900 -0.397 0.000 1.158 110 G CA 0.561 45.105 45.100 -0.926 0.000 0.771 110 G HN 0.475 nan 8.290 nan 0.000 0.545 111 E N 1.048 121.139 120.200 -0.182 0.000 2.153 111 E HA -0.059 4.292 4.350 0.001 0.000 0.194 111 E C 2.860 179.408 176.600 -0.086 0.000 0.988 111 E CA 0.925 57.271 56.400 -0.090 0.000 0.811 111 E CB -0.305 29.368 29.700 -0.044 0.000 0.746 111 E HN 0.361 nan 8.360 nan 0.000 0.466 112 S N 1.125 116.740 115.700 -0.141 0.000 2.387 112 S HA -0.107 4.363 4.470 0.001 0.000 0.226 112 S C 1.916 176.447 174.600 -0.115 0.000 1.026 112 S CA 0.575 58.692 58.200 -0.139 0.000 0.972 112 S CB -0.160 62.896 63.200 -0.240 0.000 0.814 112 S HN 0.144 nan 8.310 nan 0.000 0.477 113 L N 1.931 123.031 121.223 -0.205 0.000 2.056 113 L HA 0.063 4.403 4.340 0.001 0.000 0.207 113 L C 1.904 178.629 176.870 -0.243 0.000 1.078 113 L CA 1.614 56.322 54.840 -0.219 0.000 0.749 113 L CB -0.692 41.208 42.059 -0.266 0.000 0.901 113 L HN 0.260 nan 8.230 nan 0.000 0.433 114 L N -1.650 119.463 121.223 -0.183 0.000 2.083 114 L HA -0.238 4.102 4.340 0.001 0.000 0.209 114 L C 2.529 179.275 176.870 -0.206 0.000 1.083 114 L CA 1.586 56.346 54.840 -0.133 0.000 0.752 114 L CB -0.752 41.328 42.059 0.036 0.000 0.899 114 L HN 0.409 nan 8.230 nan 0.000 0.433 115 Y N 0.068 120.241 120.300 -0.211 0.000 2.097 115 Y HA -0.346 4.204 4.550 0.001 0.000 0.282 115 Y C 2.725 178.473 175.900 -0.253 0.000 1.152 115 Y CA 1.893 59.876 58.100 -0.194 0.000 1.136 115 Y CB -0.149 38.227 38.460 -0.140 0.000 0.975 115 Y HN 0.060 nan 8.280 nan 0.000 0.498 116 M N 0.071 119.528 119.600 -0.238 0.000 2.117 116 M HA -0.204 4.276 4.480 0.001 0.000 0.262 116 M C 1.982 178.017 176.300 -0.441 0.000 1.065 116 M CA 1.829 56.951 55.300 -0.296 0.000 1.114 116 M CB -0.806 31.725 32.600 -0.115 0.000 1.361 116 M HN 0.527 nan 8.290 nan 0.000 0.408 117 L N -0.161 120.711 121.223 -0.585 0.000 2.056 117 L HA -0.204 4.136 4.340 0.001 0.000 0.207 117 L C 2.524 178.728 176.870 -1.110 0.000 1.078 117 L CA 1.624 55.958 54.840 -0.843 0.000 0.749 117 L CB -0.864 40.550 42.059 -1.075 0.000 0.901 117 L HN 0.407 nan 8.230 nan 0.000 0.433 118 E N 0.468 119.936 120.200 -1.220 0.000 2.058 118 E HA -0.247 4.103 4.350 0.001 0.000 0.194 118 E C 2.037 178.354 176.600 -0.472 0.000 0.997 118 E CA 1.220 57.135 56.400 -0.809 0.000 0.801 118 E CB 0.203 29.660 29.700 -0.404 0.000 0.746 118 E HN 0.239 nan 8.360 nan 0.000 0.450 119 K N 0.319 120.394 120.400 -0.542 0.000 2.148 119 K HA -0.053 4.267 4.320 0.001 0.000 0.204 119 K C 2.224 178.666 176.600 -0.263 0.000 1.050 119 K CA 0.940 56.980 56.287 -0.411 0.000 0.942 119 K CB -0.477 31.685 32.500 -0.563 0.000 0.724 119 K HN 0.041 nan 8.250 nan 0.000 0.446 120 S N 0.444 115.988 115.700 -0.260 0.000 2.377 120 S HA 0.053 4.524 4.470 0.001 0.000 0.223 120 S C 1.848 176.384 174.600 -0.107 0.000 1.030 120 S CA 0.444 58.568 58.200 -0.127 0.000 0.970 120 S CB 0.084 63.235 63.200 -0.082 0.000 0.830 120 S HN 0.185 nan 8.310 nan 0.000 0.473 121 L N 0.570 121.709 121.223 -0.141 0.000 2.416 121 L HA 0.304 4.645 4.340 0.001 0.000 0.216 121 L C 1.827 178.701 176.870 0.008 0.000 1.098 121 L CA 0.365 55.187 54.840 -0.029 0.000 0.840 121 L CB -0.786 41.309 42.059 0.060 0.000 0.981 121 L HN 0.548 nan 8.230 nan 0.000 0.462 122 G N 1.168 109.954 108.800 -0.023 0.000 2.591 122 G HA2 -0.330 3.630 3.960 0.001 0.000 0.298 122 G HA3 -0.330 3.630 3.960 0.001 0.000 0.298 122 G C -1.456 173.482 174.900 0.063 0.000 1.195 122 G CA 0.274 45.376 45.100 0.004 0.000 0.989 122 G HN 0.209 nan 8.290 nan 0.000 0.551 123 P HA 0.092 nan 4.420 nan 0.000 0.223 123 P C 0.763 178.106 177.300 0.073 0.000 1.151 123 P CA 1.692 64.825 63.100 0.055 0.000 0.787 123 P CB -0.126 31.594 31.700 0.033 0.000 0.788 124 D N -1.100 119.352 120.400 0.086 0.000 2.371 124 D HA -0.051 4.590 4.640 0.001 0.000 0.221 124 D C 0.271 176.679 176.300 0.179 0.000 0.986 124 D CA 0.395 54.458 54.000 0.105 0.000 0.899 124 D CB -0.602 40.252 40.800 0.090 0.000 0.902 124 D HN 0.161 nan 8.370 nan 0.000 0.530 125 F N 2.649 122.608 119.950 0.015 0.000 2.606 125 F HA 0.110 4.637 4.527 0.000 0.000 0.347 125 F C 0.818 176.639 175.800 0.034 0.000 1.207 125 F CA -0.922 57.093 58.000 0.027 0.000 1.306 125 F CB -0.718 38.277 39.000 -0.009 0.000 1.657 125 F HN -0.277 nan 8.300 nan 0.000 0.606 126 T N 1.354 115.865 114.554 -0.072 0.000 2.748 126 T HA 0.135 4.485 4.350 0.001 0.000 0.304 126 T C -1.470 173.106 174.700 -0.207 0.000 1.041 126 T CA -1.227 60.816 62.100 -0.096 0.000 1.033 126 T CB 0.760 69.598 68.868 -0.050 0.000 0.995 126 T HN 0.163 nan 8.240 nan 0.000 0.536 127 P HA -0.125 nan 4.420 nan 0.000 0.216 127 P C 1.691 178.911 177.300 -0.134 0.000 1.154 127 P CA 1.848 64.876 63.100 -0.120 0.000 0.865 127 P CB -0.378 31.286 31.700 -0.060 0.000 0.789 128 A N -1.300 121.457 122.820 -0.105 0.000 1.930 128 A HA -0.155 4.165 4.320 0.001 0.000 0.217 128 A C 2.227 179.746 177.584 -0.108 0.000 1.175 128 A CA 2.256 54.242 52.037 -0.085 0.000 0.627 128 A CB -1.788 17.178 19.000 -0.056 0.000 0.815 128 A HN 0.162 nan 8.150 nan 0.000 0.443 129 T N -0.721 113.741 114.554 -0.154 0.000 2.746 129 T HA -0.144 4.206 4.350 0.001 0.000 0.267 129 T C 2.074 176.633 174.700 -0.236 0.000 1.039 129 T CA 1.416 63.431 62.100 -0.141 0.000 1.142 129 T CB -0.238 68.551 68.868 -0.131 0.000 0.866 129 T HN 0.535 nan 8.240 nan 0.000 0.444 130 R N 0.518 120.659 120.500 -0.599 0.000 2.080 130 R HA -0.134 4.207 4.340 0.001 0.000 0.236 130 R C 2.458 178.730 176.300 -0.047 0.000 1.137 130 R CA 1.895 57.713 56.100 -0.470 0.000 0.943 130 R CB -0.624 29.436 30.300 -0.399 0.000 0.846 130 R HN 0.288 nan 8.270 nan 0.000 0.431 131 T N 0.612 115.127 114.554 -0.065 0.000 2.788 131 T HA -0.107 4.243 4.350 0.001 0.000 0.268 131 T C 1.755 176.460 174.700 0.009 0.000 1.044 131 T CA 1.290 63.385 62.100 -0.009 0.000 1.139 131 T CB -0.248 68.602 68.868 -0.030 0.000 0.867 131 T HN 0.470 nan 8.240 nan 0.000 0.454 132 A N 0.369 123.175 122.820 -0.024 0.000 1.902 132 A HA -0.093 4.228 4.320 0.001 0.000 0.217 132 A C 2.062 179.595 177.584 -0.085 0.000 1.181 132 A CA 1.287 53.274 52.037 -0.083 0.000 0.623 132 A CB -1.125 17.788 19.000 -0.147 0.000 0.818 132 A HN 0.671 nan 8.150 nan 0.000 0.443 133 W N -0.236 121.084 121.300 0.033 0.000 2.363 133 W HA -0.117 4.543 4.660 0.001 0.000 0.296 133 W C 3.016 179.600 176.519 0.109 0.000 1.212 133 W CA 1.519 58.922 57.345 0.096 0.000 1.260 133 W CB -0.212 29.366 29.460 0.198 0.000 1.131 133 W HN 0.340 nan 8.180 nan 0.000 0.530 134 S N 0.243 116.124 115.700 0.302 0.000 2.382 134 S HA -0.178 4.293 4.470 0.001 0.000 0.228 134 S C 1.892 176.595 174.600 0.173 0.000 1.027 134 S CA 1.370 59.709 58.200 0.231 0.000 0.991 134 S CB -0.145 63.144 63.200 0.148 0.000 0.823 134 S HN 0.212 nan 8.310 nan 0.000 0.469 135 R N -0.072 120.481 120.500 0.088 0.000 2.075 135 R HA -0.006 4.335 4.340 0.001 0.000 0.232 135 R C 2.301 178.600 176.300 -0.001 0.000 1.126 135 R CA 1.376 57.489 56.100 0.021 0.000 0.963 135 R CB -0.573 29.713 30.300 -0.024 0.000 0.858 135 R HN 0.361 nan 8.270 nan 0.000 0.435 136 L N 0.106 121.316 121.223 -0.022 0.000 1.994 136 L HA -0.218 4.122 4.340 0.001 0.000 0.208 136 L C 2.085 178.971 176.870 0.026 0.000 1.071 136 L CA 1.771 56.569 54.840 -0.069 0.000 0.745 136 L CB -0.902 41.016 42.059 -0.236 0.000 0.892 136 L HN 0.115 nan 8.230 nan 0.000 0.431 137 Y N 0.337 120.673 120.300 0.061 0.000 2.165 137 Y HA -0.160 4.391 4.550 0.001 0.000 0.286 137 Y C 2.275 178.175 175.900 0.000 0.000 1.155 137 Y CA 1.941 60.089 58.100 0.081 0.000 1.164 137 Y CB -0.825 37.728 38.460 0.155 0.000 0.978 137 Y HN 0.246 nan 8.280 nan 0.000 0.513 138 G N -0.466 108.338 108.800 0.008 0.000 2.418 138 G HA2 -0.263 3.697 3.960 0.001 0.000 0.217 138 G HA3 -0.263 3.697 3.960 0.001 0.000 0.217 138 G C 1.813 176.594 174.900 -0.199 0.000 1.158 138 G CA 0.952 45.986 45.100 -0.110 0.000 0.771 138 G HN 0.597 nan 8.290 nan 0.000 0.545 139 A N 0.004 122.737 122.820 -0.146 0.000 1.930 139 A HA 0.145 4.465 4.320 0.001 0.000 0.217 139 A C 2.589 180.062 177.584 -0.185 0.000 1.175 139 A CA 1.660 53.611 52.037 -0.143 0.000 0.627 139 A CB -0.473 18.465 19.000 -0.104 0.000 0.815 139 A HN 0.241 nan 8.150 nan 0.000 0.443 140 V N -0.449 119.330 119.914 -0.225 0.000 2.307 140 V HA -0.213 3.908 4.120 0.001 0.000 0.245 140 V C 2.558 178.436 176.094 -0.360 0.000 1.045 140 V CA 1.990 64.148 62.300 -0.237 0.000 1.024 140 V CB -0.708 30.994 31.823 -0.202 0.000 0.651 140 V HN 0.362 nan 8.190 nan 0.000 0.449 141 V N -0.239 119.316 119.914 -0.598 0.000 2.407 141 V HA -0.267 3.854 4.120 0.001 0.000 0.248 141 V C 2.481 178.203 176.094 -0.620 0.000 1.055 141 V CA 2.019 63.805 62.300 -0.857 0.000 1.049 141 V CB -0.645 30.547 31.823 -1.052 0.000 0.662 141 V HN 0.541 nan 8.190 nan 0.000 0.455 142 Q N 0.881 120.445 119.800 -0.394 0.000 2.050 142 Q HA -0.144 4.196 4.340 0.001 0.000 0.202 142 Q C 2.191 178.078 176.000 -0.188 0.000 0.980 142 Q CA 2.365 58.012 55.803 -0.259 0.000 0.840 142 Q CB -0.762 27.872 28.738 -0.173 0.000 0.898 142 Q HN 0.567 nan 8.270 nan 0.000 0.424 143 A N 0.174 122.895 122.820 -0.165 0.000 1.883 143 A HA -0.194 4.127 4.320 0.001 0.000 0.217 143 A C 2.181 179.723 177.584 -0.069 0.000 1.186 143 A CA 1.999 53.979 52.037 -0.095 0.000 0.624 143 A CB -0.633 18.321 19.000 -0.077 0.000 0.822 143 A HN 0.519 nan 8.150 nan 0.000 0.444 144 M N 0.515 120.052 119.600 -0.105 0.000 2.213 144 M HA -0.135 4.346 4.480 0.001 0.000 0.263 144 M C 2.373 178.789 176.300 0.193 0.000 1.062 144 M CA 1.633 56.950 55.300 0.029 0.000 1.105 144 M CB -0.488 32.141 32.600 0.049 0.000 1.385 144 M HN 0.637 nan 8.290 nan 0.000 0.417 145 S N 0.835 116.518 115.700 -0.027 0.000 2.440 145 S HA -0.103 4.367 4.470 0.001 0.000 0.238 145 S C 0.892 175.631 174.600 0.232 0.000 1.010 145 S CA 0.439 58.660 58.200 0.034 0.000 0.972 145 S CB -0.558 62.505 63.200 -0.228 0.000 0.774 145 S HN 0.460 nan 8.310 nan 0.000 0.501 146 R N 1.317 121.899 120.500 0.138 0.000 2.345 146 R HA 0.473 4.814 4.340 0.001 0.000 0.331 146 R C 1.039 177.448 176.300 0.183 0.000 1.067 146 R CA 0.376 56.553 56.100 0.128 0.000 0.962 146 R CB 0.198 30.531 30.300 0.054 0.000 0.987 146 R HN 0.484 nan 8.270 nan 0.000 0.451 147 G N 2.092 111.026 108.800 0.223 0.000 3.655 147 G HA2 -0.117 3.844 3.960 0.001 0.000 0.219 147 G HA3 -0.117 3.844 3.960 0.001 0.000 0.219 147 G C -0.273 174.643 174.900 0.026 0.000 0.933 147 G CA -0.713 44.443 45.100 0.093 0.000 0.856 147 G HN 0.423 nan 8.290 nan 0.000 0.523 148 W N 0.000 121.327 121.300 0.045 0.000 2.388 148 W HA 0.000 4.661 4.660 0.001 0.000 0.303 148 W CA 0.000 57.374 57.345 0.048 0.000 1.226 148 W CB 0.000 29.500 29.460 0.067 0.000 1.126 148 W HN 0.000 nan 8.180 nan 0.000 0.535