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 3gln_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 0.000 176.276 176.300 -0.039 0.000 0.893 3 R CA 0.000 nan 56.100 nan 0.000 0.921 3 R CB 0.000 nan 30.300 nan 0.000 0.687 4 P HA -0.069 nan 4.420 nan 0.000 0.219 4 P C 0.719 177.990 177.300 -0.049 0.000 1.150 4 P CA 1.438 64.516 63.100 -0.036 0.000 0.814 4 P CB 0.321 32.003 31.700 -0.031 0.000 0.787 5 E N -0.137 120.025 120.200 -0.063 0.000 2.112 5 E HA -0.052 4.298 4.350 0.001 0.000 0.190 5 E C 2.068 178.594 176.600 -0.124 0.000 0.979 5 E CA 0.708 57.055 56.400 -0.089 0.000 0.814 5 E CB 0.018 29.664 29.700 -0.090 0.000 0.762 5 E HN 0.122 nan 8.360 nan 0.000 0.460 6 S N 0.695 116.328 115.700 -0.112 0.000 2.402 6 S HA -0.158 4.312 4.470 0.001 0.000 0.229 6 S C 1.764 176.303 174.600 -0.101 0.000 1.021 6 S CA 1.092 59.215 58.200 -0.128 0.000 0.974 6 S CB -0.110 63.032 63.200 -0.097 0.000 0.800 6 S HN 0.194 nan 8.310 nan 0.000 0.484 7 E N 1.492 121.654 120.200 -0.064 0.000 2.158 7 E HA 0.067 4.418 4.350 0.001 0.000 0.191 7 E C 1.792 178.382 176.600 -0.017 0.000 0.982 7 E CA 0.609 56.991 56.400 -0.031 0.000 0.823 7 E CB -0.317 29.371 29.700 -0.019 0.000 0.766 7 E HN 0.439 nan 8.360 nan 0.000 0.468 8 L N -0.048 121.154 121.223 -0.036 0.000 2.056 8 L HA -0.129 4.211 4.340 0.001 0.000 0.207 8 L C 2.393 179.263 176.870 -0.001 0.000 1.078 8 L CA 1.019 55.854 54.840 -0.007 0.000 0.749 8 L CB -0.391 41.650 42.059 -0.030 0.000 0.901 8 L HN 0.200 nan 8.230 nan 0.000 0.433 9 I N -0.422 120.054 120.570 -0.156 0.000 2.179 9 I HA -0.292 3.879 4.170 0.001 0.000 0.242 9 I C 2.805 178.902 176.117 -0.034 0.000 1.088 9 I CA 1.350 62.444 61.300 -0.343 0.000 1.357 9 I CB -0.251 37.337 38.000 -0.686 0.000 1.051 9 I HN 0.213 nan 8.210 nan 0.000 0.409 10 R N 0.371 120.863 120.500 -0.013 0.000 2.081 10 R HA -0.201 4.139 4.340 0.001 0.000 0.235 10 R C 2.633 179.039 176.300 0.177 0.000 1.131 10 R CA 1.804 57.968 56.100 0.106 0.000 0.960 10 R CB -0.826 29.503 30.300 0.048 0.000 0.856 10 R HN 0.468 nan 8.270 nan 0.000 0.436 11 Q N 0.888 120.767 119.800 0.133 0.000 2.124 11 Q HA -0.167 4.173 4.340 0.001 0.000 0.202 11 Q C 2.053 178.166 176.000 0.187 0.000 0.977 11 Q CA 2.088 57.970 55.803 0.131 0.000 0.850 11 Q CB -0.801 27.992 28.738 0.091 0.000 0.901 11 Q HN 0.624 nan 8.270 nan 0.000 0.429 12 S N -1.712 114.163 115.700 0.292 0.000 2.395 12 S HA -0.116 4.354 4.470 0.001 0.000 0.225 12 S C 1.865 176.707 174.600 0.403 0.000 1.027 12 S CA 0.867 59.293 58.200 0.377 0.000 0.965 12 S CB -0.708 62.843 63.200 0.585 0.000 0.812 12 S HN 0.778 nan 8.310 nan 0.000 0.482 13 W N 2.853 124.341 121.300 0.313 0.000 2.402 13 W HA -0.023 4.637 4.660 0.000 0.000 0.286 13 W C 2.234 178.797 176.519 0.073 0.000 1.221 13 W CA 0.781 58.272 57.345 0.243 0.000 1.257 13 W CB -0.127 29.524 29.460 0.318 0.000 1.120 13 W HN 0.333 nan 8.180 nan 0.000 0.551 14 R N -0.055 120.495 120.500 0.083 0.000 2.096 14 R HA -0.214 4.127 4.340 0.001 0.000 0.240 14 R C 1.961 178.148 176.300 -0.189 0.000 1.139 14 R CA 2.239 58.309 56.100 -0.050 0.000 0.952 14 R CB -0.922 29.394 30.300 0.027 0.000 0.854 14 R HN 0.128 nan 8.270 nan 0.000 0.436 15 V N 0.343 120.151 119.914 -0.176 0.000 2.343 15 V HA -0.205 3.915 4.120 0.001 0.000 0.247 15 V C 2.397 178.213 176.094 -0.463 0.000 1.051 15 V CA 1.616 63.783 62.300 -0.221 0.000 1.036 15 V CB -0.484 31.250 31.823 -0.148 0.000 0.654 15 V HN 0.116 nan 8.190 nan 0.000 0.451 16 V N 1.309 120.777 119.914 -0.744 0.000 2.295 16 V HA -0.221 3.899 4.120 0.001 0.000 0.246 16 V C 2.747 178.231 176.094 -1.017 0.000 1.049 16 V CA 2.279 63.821 62.300 -1.262 0.000 1.024 16 V CB -0.932 30.182 31.823 -1.183 0.000 0.648 16 V HN 0.758 nan 8.190 nan 0.000 0.447 17 S N 0.750 115.820 115.700 -1.049 0.000 2.423 17 S HA -0.186 4.285 4.470 0.001 0.000 0.231 17 S C 1.972 176.376 174.600 -0.326 0.000 1.014 17 S CA 1.036 58.800 58.200 -0.726 0.000 0.965 17 S CB -0.523 62.295 63.200 -0.637 0.000 0.785 17 S HN 0.618 nan 8.310 nan 0.000 0.495 18 R N 1.833 122.169 120.500 -0.272 0.000 2.120 18 R HA 0.022 4.362 4.340 0.001 0.000 0.234 18 R C 0.664 176.918 176.300 -0.078 0.000 1.123 18 R CA 1.326 57.346 56.100 -0.133 0.000 0.975 18 R CB -0.412 29.829 30.300 -0.099 0.000 0.866 18 R HN 0.635 nan 8.270 nan 0.000 0.446 19 S N -0.558 115.107 115.700 -0.058 0.000 2.204 19 S HA 0.279 4.749 4.470 0.001 0.000 0.147 19 S C -2.293 172.372 174.600 0.108 0.000 1.711 19 S CA -1.311 56.915 58.200 0.044 0.000 1.274 19 S CB 1.694 64.939 63.200 0.075 0.000 1.257 19 S HN -0.142 nan 8.310 nan 0.000 0.404 20 P HA -0.050 nan 4.420 nan 0.000 0.217 20 P C 1.527 178.851 177.300 0.040 0.000 1.151 20 P CA 0.278 63.373 63.100 -0.008 0.000 0.828 20 P CB 0.149 31.842 31.700 -0.012 0.000 0.788 21 L N 0.537 121.770 121.223 0.016 0.000 2.027 21 L HA -0.084 4.257 4.340 0.001 0.000 0.206 21 L C 2.286 179.152 176.870 -0.007 0.000 1.074 21 L CA 1.897 56.735 54.840 -0.003 0.000 0.745 21 L CB -1.453 40.593 42.059 -0.022 0.000 0.898 21 L HN -0.141 nan 8.230 nan 0.000 0.433 22 E N -1.237 118.945 120.200 -0.030 0.000 2.070 22 E HA -0.289 4.061 4.350 0.001 0.000 0.197 22 E C 2.059 178.558 176.600 -0.167 0.000 1.004 22 E CA 1.951 58.281 56.400 -0.116 0.000 0.805 22 E CB -0.215 29.364 29.700 -0.202 0.000 0.744 22 E HN 0.639 nan 8.360 nan 0.000 0.451 23 H N -1.202 117.826 119.070 -0.070 0.000 2.363 23 H HA 0.021 4.578 4.556 0.000 0.000 0.301 23 H C 2.127 177.436 175.328 -0.031 0.000 1.074 23 H CA 1.296 57.294 56.048 -0.083 0.000 1.354 23 H CB -0.278 29.394 29.762 -0.150 0.000 1.397 23 H HN 0.225 nan 8.280 nan 0.000 0.516 24 G N -0.813 108.057 108.800 0.117 0.000 2.484 24 G HA2 -0.195 3.765 3.960 0.001 0.000 0.218 24 G HA3 -0.195 3.765 3.960 0.001 0.000 0.218 24 G C 1.623 176.637 174.900 0.190 0.000 1.130 24 G CA 1.127 46.321 45.100 0.157 0.000 0.784 24 G HN 0.325 nan 8.290 nan 0.000 0.543 25 T N 1.071 115.682 114.554 0.096 0.000 2.684 25 T HA -0.148 4.203 4.350 0.001 0.000 0.267 25 T C 2.585 177.342 174.700 0.095 0.000 1.036 25 T CA 1.374 63.533 62.100 0.098 0.000 1.148 25 T CB -0.308 68.582 68.868 0.036 0.000 0.863 25 T HN 0.065 nan 8.240 nan 0.000 0.436 26 V N 1.690 121.628 119.914 0.040 0.000 2.282 26 V HA -0.176 3.945 4.120 0.001 0.000 0.249 26 V C 2.404 178.528 176.094 0.051 0.000 1.057 26 V CA 1.701 64.031 62.300 0.050 0.000 1.032 26 V CB -0.756 31.073 31.823 0.010 0.000 0.645 26 V HN 0.419 nan 8.190 nan 0.000 0.447 27 L N -1.171 120.051 121.223 -0.001 0.000 2.012 27 L HA -0.214 4.126 4.340 0.001 0.000 0.210 27 L C 2.350 179.016 176.870 -0.341 0.000 1.073 27 L CA 2.090 56.830 54.840 -0.167 0.000 0.748 27 L CB -0.282 41.633 42.059 -0.240 0.000 0.891 27 L HN 0.253 nan 8.230 nan 0.000 0.431 28 F N -0.348 119.531 119.950 -0.118 0.000 2.206 28 F HA -0.064 4.464 4.527 0.001 0.000 0.298 28 F C 2.559 178.178 175.800 -0.302 0.000 1.090 28 F CA 0.933 58.778 58.000 -0.258 0.000 1.323 28 F CB -0.787 38.151 39.000 -0.103 0.000 1.028 28 F HN 0.142 nan 8.300 nan 0.000 0.492 29 A N 0.308 123.156 122.820 0.047 0.000 1.883 29 A HA -0.277 4.044 4.320 0.001 0.000 0.217 29 A C 2.193 179.745 177.584 -0.053 0.000 1.186 29 A CA 2.175 54.242 52.037 0.050 0.000 0.624 29 A CB -0.709 18.327 19.000 0.060 0.000 0.822 29 A HN 0.277 nan 8.150 nan 0.000 0.444 30 R N -0.456 119.953 120.500 -0.151 0.000 2.073 30 R HA -0.083 4.257 4.340 0.001 0.000 0.234 30 R C 1.907 178.049 176.300 -0.263 0.000 1.134 30 R CA 1.720 57.641 56.100 -0.299 0.000 0.952 30 R CB -1.007 29.006 30.300 -0.477 0.000 0.850 30 R HN 0.412 nan 8.270 nan 0.000 0.433 31 L N -0.157 120.875 121.223 -0.318 0.000 2.013 31 L HA -0.122 4.219 4.340 0.001 0.000 0.212 31 L C 1.796 178.580 176.870 -0.144 0.000 1.073 31 L CA 1.884 56.537 54.840 -0.312 0.000 0.753 31 L CB -0.667 41.084 42.059 -0.512 0.000 0.890 31 L HN 0.190 nan 8.230 nan 0.000 0.432 32 F N -0.331 119.636 119.950 0.028 0.000 2.325 32 F HA 0.080 4.608 4.527 0.001 0.000 0.299 32 F C 2.473 178.266 175.800 -0.011 0.000 1.090 32 F CA 0.547 58.564 58.000 0.028 0.000 1.392 32 F CB -1.610 37.403 39.000 0.023 0.000 1.053 32 F HN 0.185 nan 8.300 nan 0.000 0.521 33 A N 0.083 122.966 122.820 0.105 0.000 1.969 33 A HA -0.074 4.246 4.320 0.001 0.000 0.218 33 A C 2.253 179.838 177.584 0.002 0.000 1.169 33 A CA 1.241 53.293 52.037 0.026 0.000 0.635 33 A CB -0.878 18.094 19.000 -0.047 0.000 0.810 33 A HN 0.385 nan 8.150 nan 0.000 0.445 34 L N -1.904 119.305 121.223 -0.022 0.000 2.162 34 L HA 0.066 4.407 4.340 0.001 0.000 0.205 34 L C 0.923 177.810 176.870 0.027 0.000 1.086 34 L CA 0.930 55.755 54.840 -0.025 0.000 0.778 34 L CB 0.110 42.129 42.059 -0.068 0.000 0.928 34 L HN 0.346 nan 8.230 nan 0.000 0.446 35 E N -1.019 119.229 120.200 0.081 0.000 3.117 35 E HA 0.178 4.528 4.350 0.001 0.000 0.262 35 E C -2.046 174.674 176.600 0.201 0.000 1.202 35 E CA -1.730 54.740 56.400 0.116 0.000 0.853 35 E CB 0.775 30.538 29.700 0.106 0.000 1.426 35 E HN -0.131 nan 8.360 nan 0.000 0.387 36 P HA -0.163 nan 4.420 nan 0.000 0.219 36 P C 1.024 178.384 177.300 0.099 0.000 1.146 36 P CA 1.172 64.347 63.100 0.124 0.000 0.808 36 P CB 0.159 31.893 31.700 0.057 0.000 0.779 37 S N -1.214 114.547 115.700 0.102 0.000 2.547 37 S HA -0.035 4.435 4.470 0.001 0.000 0.235 37 S C 1.717 176.392 174.600 0.125 0.000 0.980 37 S CA 0.639 58.889 58.200 0.083 0.000 0.941 37 S CB -1.409 61.829 63.200 0.064 0.000 0.763 37 S HN 0.138 nan 8.310 nan 0.000 0.532 38 L N -0.049 121.313 121.223 0.232 0.000 2.341 38 L HA 0.137 4.478 4.340 0.001 0.000 0.214 38 L C 2.347 179.454 176.870 0.395 0.000 1.115 38 L CA 0.217 55.270 54.840 0.356 0.000 0.820 38 L CB -0.569 41.813 42.059 0.538 0.000 0.944 38 L HN 0.282 nan 8.230 nan 0.000 0.452 39 L N 1.555 122.861 121.223 0.138 0.000 2.013 39 L HA -0.145 4.196 4.340 0.001 0.000 0.212 39 L C -0.465 176.437 176.870 0.052 0.000 1.073 39 L CA 2.278 57.004 54.840 -0.190 0.000 0.753 39 L CB -1.419 40.341 42.059 -0.498 0.000 0.890 39 L HN 0.106 nan 8.230 nan 0.000 0.432 40 P HA -0.130 nan 4.420 nan 0.000 0.223 40 P C 1.849 179.110 177.300 -0.067 0.000 1.144 40 P CA 1.174 64.253 63.100 -0.036 0.000 0.783 40 P CB -0.075 31.601 31.700 -0.040 0.000 0.771 41 L N -2.929 118.267 121.223 -0.045 0.000 2.291 41 L HA -0.028 4.312 4.340 0.001 0.000 0.214 41 L C 0.620 177.248 176.870 -0.404 0.000 1.120 41 L CA 0.533 55.236 54.840 -0.229 0.000 0.799 41 L CB -0.591 41.295 42.059 -0.289 0.000 0.925 41 L HN -0.083 nan 8.230 nan 0.000 0.446 42 F N 0.842 120.750 119.950 -0.069 0.000 2.384 42 F HA 0.297 4.825 4.527 0.001 0.000 0.359 42 F C 0.370 175.838 175.800 -0.552 0.000 1.143 42 F CA -0.285 57.622 58.000 -0.155 0.000 1.216 42 F CB 0.171 39.317 39.000 0.244 0.000 1.512 42 F HN -0.014 nan 8.300 nan 0.000 0.573 43 Q N 2.759 122.153 119.800 -0.677 0.000 2.331 43 Q HA 0.471 4.811 4.340 0.001 0.000 0.267 43 Q C -1.498 173.970 176.000 -0.886 0.000 1.006 43 Q CA -0.909 54.468 55.803 -0.710 0.000 0.818 43 Q CB 2.469 30.962 28.738 -0.409 0.000 1.276 43 Q HN 0.456 nan 8.270 nan 0.000 0.450 44 Y N -0.216 119.968 120.300 -0.194 0.000 2.425 44 Y HA 0.317 4.867 4.550 0.000 0.000 0.344 44 Y C 0.900 176.738 175.900 -0.103 0.000 0.969 44 Y CA -0.207 57.838 58.100 -0.091 0.000 1.052 44 Y CB 1.503 39.955 38.460 -0.013 0.000 1.215 44 Y HN 0.890 nan 8.280 nan 0.000 0.451 45 N N 0.344 119.087 118.700 0.072 0.000 2.725 45 N HA -0.101 4.640 4.740 0.001 0.000 0.249 45 N C 1.178 176.666 175.510 -0.037 0.000 1.103 45 N CA 1.279 54.340 53.050 0.017 0.000 0.707 45 N CB -2.031 36.473 38.487 0.029 0.000 1.043 45 N HN 2.060 nan 8.380 nan 0.000 0.553 46 G N -2.159 106.597 108.800 -0.075 0.000 2.258 46 G HA2 -0.273 3.687 3.960 0.001 0.000 0.274 46 G HA3 -0.273 3.687 3.960 0.001 0.000 0.274 46 G C 0.093 174.920 174.900 -0.123 0.000 1.021 46 G CA 1.046 46.086 45.100 -0.100 0.000 0.798 46 G HN 1.222 nan 8.290 nan 0.000 0.507 47 R N -0.774 119.628 120.500 -0.164 0.000 2.778 47 R HA 0.586 4.927 4.340 0.001 0.000 0.277 47 R C -0.118 175.988 176.300 -0.322 0.000 0.977 47 R CA -0.764 55.221 56.100 -0.190 0.000 0.950 47 R CB 1.379 31.589 30.300 -0.151 0.000 1.165 47 R HN 0.307 nan 8.270 nan 0.000 0.474 48 Q N 1.644 121.283 119.800 -0.270 0.000 2.256 48 Q HA 0.294 4.634 4.340 0.001 0.000 0.257 48 Q C -1.074 174.754 176.000 -0.287 0.000 0.936 48 Q CA -0.706 54.920 55.803 -0.294 0.000 0.903 48 Q CB 0.923 29.568 28.738 -0.155 0.000 1.263 48 Q HN 0.316 nan 8.270 nan 0.000 0.440 49 F N 1.369 121.258 119.950 -0.102 0.000 2.578 49 F HA -0.002 4.526 4.527 0.001 0.000 0.376 49 F C 1.522 177.244 175.800 -0.130 0.000 1.085 49 F CA 0.219 58.142 58.000 -0.129 0.000 1.260 49 F CB 0.738 39.606 39.000 -0.221 0.000 1.095 49 F HN 0.607 nan 8.300 nan 0.000 0.573 50 S N 0.965 116.721 115.700 0.095 0.000 2.355 50 S HA -0.069 4.401 4.470 0.001 0.000 0.222 50 S C 0.739 175.331 174.600 -0.013 0.000 1.031 50 S CA 1.185 59.397 58.200 0.020 0.000 0.993 50 S CB -0.136 63.072 63.200 0.013 0.000 0.859 50 S HN 0.704 nan 8.310 nan 0.000 0.453 51 S N -0.190 115.493 115.700 -0.028 0.000 2.599 51 S HA 0.517 4.987 4.470 0.001 0.000 0.294 51 S C -2.726 171.775 174.600 -0.165 0.000 1.094 51 S CA -1.499 56.655 58.200 -0.077 0.000 0.931 51 S CB 1.613 64.785 63.200 -0.047 0.000 1.093 51 S HN -0.161 nan 8.310 nan 0.000 0.488 52 P HA -0.171 nan 4.420 nan 0.000 0.216 52 P C 1.478 178.673 177.300 -0.174 0.000 1.150 52 P CA 1.420 64.406 63.100 -0.191 0.000 0.843 52 P CB -0.011 31.700 31.700 0.018 0.000 0.787 53 E N -0.450 119.682 120.200 -0.114 0.000 2.274 53 E HA -0.181 4.169 4.350 0.001 0.000 0.194 53 E C 1.058 177.562 176.600 -0.159 0.000 0.996 53 E CA 1.085 57.427 56.400 -0.097 0.000 0.840 53 E CB -1.104 28.568 29.700 -0.046 0.000 0.772 53 E HN 0.243 nan 8.360 nan 0.000 0.491 54 D N 1.936 122.215 120.400 -0.203 0.000 2.149 54 D HA -0.157 4.484 4.640 0.001 0.000 0.198 54 D C 2.177 178.082 176.300 -0.658 0.000 0.990 54 D CA 2.184 56.042 54.000 -0.237 0.000 0.839 54 D CB -0.218 40.557 40.800 -0.042 0.000 0.948 54 D HN 0.406 nan 8.370 nan 0.000 0.460 55 S N 0.398 115.439 115.700 -1.098 0.000 2.383 55 S HA -0.067 4.404 4.470 0.001 0.000 0.227 55 S C 2.220 176.506 174.600 -0.523 0.000 1.026 55 S CA 0.388 57.590 58.200 -1.664 0.000 0.981 55 S CB -0.653 61.402 63.200 -1.909 0.000 0.818 55 S HN 0.246 nan 8.310 nan 0.000 0.472 56 L N 2.261 123.348 121.223 -0.227 0.000 2.265 56 L HA -0.025 4.316 4.340 0.001 0.000 0.215 56 L C 2.570 179.435 176.870 -0.008 0.000 1.117 56 L CA 1.337 56.179 54.840 0.003 0.000 0.782 56 L CB -0.735 41.329 42.059 0.008 0.000 0.914 56 L HN 0.599 nan 8.230 nan 0.000 0.441 57 S N -2.422 113.243 115.700 -0.059 0.000 2.575 57 S HA 0.020 4.491 4.470 0.001 0.000 0.215 57 S C 0.845 175.465 174.600 0.034 0.000 0.966 57 S CA -0.340 57.856 58.200 -0.007 0.000 0.911 57 S CB 0.089 63.286 63.200 -0.006 0.000 0.780 57 S HN 0.242 nan 8.310 nan 0.000 0.514 58 S N 2.237 117.971 115.700 0.057 0.000 2.422 58 S HA 0.484 4.954 4.470 0.001 0.000 0.308 58 S C -1.843 172.802 174.600 0.076 0.000 1.097 58 S CA -1.603 56.677 58.200 0.134 0.000 1.099 58 S CB 1.161 64.570 63.200 0.347 0.000 0.976 58 S HN -0.016 nan 8.310 nan 0.000 0.471 59 P HA -0.151 nan 4.420 nan 0.000 0.216 59 P C 0.968 178.223 177.300 -0.075 0.000 1.157 59 P CA 1.423 64.512 63.100 -0.019 0.000 0.880 59 P CB 0.128 31.816 31.700 -0.020 0.000 0.791 60 E N -1.759 118.333 120.200 -0.181 0.000 2.077 60 E HA -0.174 4.176 4.350 0.001 0.000 0.193 60 E C 1.782 178.177 176.600 -0.342 0.000 0.989 60 E CA 0.914 57.074 56.400 -0.401 0.000 0.800 60 E CB -0.940 28.183 29.700 -0.961 0.000 0.746 60 E HN 0.197 nan 8.360 nan 0.000 0.452 61 F N 0.801 120.552 119.950 -0.333 0.000 2.134 61 F HA -0.121 4.406 4.527 0.000 0.000 0.299 61 F C 1.664 177.446 175.800 -0.030 0.000 1.097 61 F CA 1.226 59.208 58.000 -0.030 0.000 1.264 61 F CB -0.097 38.955 39.000 0.086 0.000 1.001 61 F HN -0.048 nan 8.300 nan 0.000 0.479 62 L N -0.253 120.899 121.223 -0.118 0.000 1.994 62 L HA -0.228 4.112 4.340 0.001 0.000 0.208 62 L C 2.176 178.946 176.870 -0.167 0.000 1.071 62 L CA 1.520 56.253 54.840 -0.178 0.000 0.745 62 L CB -0.987 41.038 42.059 -0.057 0.000 0.892 62 L HN 0.031 nan 8.230 nan 0.000 0.431 63 D N -1.022 119.322 120.400 -0.094 0.000 2.228 63 D HA -0.249 4.391 4.640 0.001 0.000 0.203 63 D C 1.962 178.240 176.300 -0.036 0.000 0.988 63 D CA 1.342 55.312 54.000 -0.051 0.000 0.864 63 D CB -0.223 40.560 40.800 -0.029 0.000 0.928 63 D HN 0.479 nan 8.370 nan 0.000 0.469 64 H N 0.390 119.353 119.070 -0.179 0.000 2.465 64 H HA 0.088 4.644 4.556 0.001 0.000 0.289 64 H C 2.278 177.436 175.328 -0.283 0.000 1.022 64 H CA 0.200 56.148 56.048 -0.168 0.000 1.340 64 H CB 0.053 29.749 29.762 -0.111 0.000 1.437 64 H HN 0.089 nan 8.280 nan 0.000 0.539 65 I N 0.916 121.131 120.570 -0.592 0.000 2.335 65 I HA -0.274 3.896 4.170 0.001 0.000 0.251 65 I C 2.574 178.550 176.117 -0.236 0.000 1.129 65 I CA 1.101 62.086 61.300 -0.525 0.000 1.402 65 I CB -0.145 37.618 38.000 -0.395 0.000 1.069 65 I HN 0.241 nan 8.210 nan 0.000 0.424 66 R N 0.486 120.883 120.500 -0.172 0.000 2.093 66 R HA -0.090 4.250 4.340 0.001 0.000 0.224 66 R C 2.282 178.565 176.300 -0.029 0.000 1.101 66 R CA 0.846 56.909 56.100 -0.061 0.000 0.979 66 R CB -0.202 30.075 30.300 -0.038 0.000 0.877 66 R HN 0.304 nan 8.270 nan 0.000 0.441 67 K N 0.527 120.891 120.400 -0.060 0.000 1.991 67 K HA -0.141 4.179 4.320 0.001 0.000 0.212 67 K C 2.092 178.714 176.600 0.036 0.000 1.049 67 K CA 1.681 57.974 56.287 0.010 0.000 0.932 67 K CB -0.235 32.303 32.500 0.063 0.000 0.717 67 K HN -0.032 nan 8.250 nan 0.000 0.441 68 V N 1.496 121.378 119.914 -0.053 0.000 2.324 68 V HA -0.310 3.810 4.120 0.001 0.000 0.250 68 V C 2.355 178.546 176.094 0.161 0.000 1.060 68 V CA 1.633 63.982 62.300 0.081 0.000 1.042 68 V CB -0.377 31.503 31.823 0.095 0.000 0.650 68 V HN 0.395 nan 8.190 nan 0.000 0.450 69 M N -1.101 118.592 119.600 0.155 0.000 2.254 69 M HA -0.061 4.419 4.480 0.001 0.000 0.265 69 M C 2.174 178.642 176.300 0.279 0.000 1.066 69 M CA 1.538 57.002 55.300 0.273 0.000 1.123 69 M CB -1.168 31.565 32.600 0.222 0.000 1.388 69 M HN 0.388 nan 8.290 nan 0.000 0.425 70 L N 0.034 121.358 121.223 0.168 0.000 2.056 70 L HA -0.103 4.237 4.340 0.001 0.000 0.207 70 L C 2.239 179.175 176.870 0.109 0.000 1.078 70 L CA 1.159 56.080 54.840 0.136 0.000 0.749 70 L CB -0.311 41.794 42.059 0.076 0.000 0.901 70 L HN -0.020 nan 8.230 nan 0.000 0.433 71 V N -0.029 119.956 119.914 0.119 0.000 2.427 71 V HA -0.283 3.838 4.120 0.001 0.000 0.248 71 V C 2.402 178.548 176.094 0.087 0.000 1.051 71 V CA 2.049 64.422 62.300 0.121 0.000 1.048 71 V CB -0.450 31.518 31.823 0.241 0.000 0.666 71 V HN 0.417 nan 8.190 nan 0.000 0.456 72 I N 0.451 121.072 120.570 0.085 0.000 2.226 72 I HA -0.270 3.900 4.170 0.001 0.000 0.245 72 I C 2.325 178.275 176.117 -0.278 0.000 1.100 72 I CA 2.152 63.413 61.300 -0.065 0.000 1.374 72 I CB -0.466 37.487 38.000 -0.077 0.000 1.057 72 I HN 0.382 nan 8.210 nan 0.000 0.413 73 D N 0.937 121.294 120.400 -0.070 0.000 2.123 73 D HA -0.186 4.455 4.640 0.001 0.000 0.196 73 D C 2.194 178.463 176.300 -0.051 0.000 0.992 73 D CA 1.476 55.481 54.000 0.008 0.000 0.833 73 D CB 0.097 41.121 40.800 0.373 0.000 0.954 73 D HN 0.314 nan 8.370 nan 0.000 0.455 74 A N 0.608 123.415 122.820 -0.022 0.000 1.865 74 A HA -0.065 4.255 4.320 0.001 0.000 0.217 74 A C 2.416 179.959 177.584 -0.069 0.000 1.191 74 A CA 2.403 54.417 52.037 -0.038 0.000 0.623 74 A CB -1.297 17.674 19.000 -0.048 0.000 0.826 74 A HN 0.335 nan 8.150 nan 0.000 0.444 75 A N -0.750 122.020 122.820 -0.083 0.000 1.940 75 A HA -0.023 4.298 4.320 0.001 0.000 0.219 75 A C 2.234 179.698 177.584 -0.200 0.000 1.176 75 A CA 1.908 53.878 52.037 -0.112 0.000 0.631 75 A CB -0.894 18.056 19.000 -0.083 0.000 0.814 75 A HN 0.423 nan 8.150 nan 0.000 0.446 76 V N -0.509 119.221 119.914 -0.306 0.000 2.358 76 V HA -0.201 3.919 4.120 0.001 0.000 0.246 76 V C 2.717 178.707 176.094 -0.174 0.000 1.047 76 V CA 2.406 64.498 62.300 -0.347 0.000 1.035 76 V CB -1.209 30.269 31.823 -0.575 0.000 0.658 76 V HN 0.601 nan 8.190 nan 0.000 0.452 77 T N 0.420 114.913 114.554 -0.103 0.000 2.788 77 T HA -0.152 4.198 4.350 0.001 0.000 0.268 77 T C 1.124 175.792 174.700 -0.052 0.000 1.044 77 T CA 1.671 63.746 62.100 -0.041 0.000 1.139 77 T CB -0.390 68.474 68.868 -0.007 0.000 0.867 77 T HN 0.551 nan 8.240 nan 0.000 0.454 78 N N 0.599 119.259 118.700 -0.067 0.000 2.451 78 N HA 0.265 5.005 4.740 0.001 0.000 0.264 78 N C 0.978 176.440 175.510 -0.080 0.000 1.167 78 N CA -0.144 52.871 53.050 -0.059 0.000 0.898 78 N CB 0.756 39.218 38.487 -0.042 0.000 1.176 78 N HN 0.028 nan 8.380 nan 0.000 0.507 79 V N 0.280 120.129 119.914 -0.108 0.000 2.548 79 V HA -0.130 3.990 4.120 0.001 0.000 0.249 79 V C 1.751 177.783 176.094 -0.103 0.000 1.055 79 V CA 1.672 63.891 62.300 -0.134 0.000 1.065 79 V CB -0.038 31.666 31.823 -0.200 0.000 0.681 79 V HN 0.362 nan 8.190 nan 0.000 0.462 80 E N 0.903 121.055 120.200 -0.079 0.000 2.150 80 E HA 0.003 4.353 4.350 0.001 0.000 0.193 80 E C 0.921 177.491 176.600 -0.051 0.000 0.985 80 E CA 1.253 57.616 56.400 -0.062 0.000 0.814 80 E CB -0.261 29.410 29.700 -0.049 0.000 0.752 80 E HN 0.862 nan 8.360 nan 0.000 0.466 81 D N 0.283 120.655 120.400 -0.047 0.000 2.478 81 D HA 0.438 5.078 4.640 0.001 0.000 0.240 81 D C 0.520 176.799 176.300 -0.034 0.000 1.364 81 D CA -0.343 53.635 54.000 -0.037 0.000 0.987 81 D CB 0.183 40.967 40.800 -0.027 0.000 1.328 81 D HN -0.117 nan 8.370 nan 0.000 0.584 82 L N 0.910 122.111 121.223 -0.037 0.000 2.477 82 L HA 0.052 4.392 4.340 0.001 0.000 0.220 82 L C 2.960 179.822 176.870 -0.014 0.000 1.106 82 L CA 1.064 55.886 54.840 -0.030 0.000 0.851 82 L CB 0.156 42.189 42.059 -0.043 0.000 0.994 82 L HN 0.597 nan 8.230 nan 0.000 0.462 83 S N -0.095 115.595 115.700 -0.016 0.000 2.389 83 S HA -0.295 4.175 4.470 0.001 0.000 0.231 83 S C 2.069 176.671 174.600 0.004 0.000 1.052 83 S CA 1.733 59.929 58.200 -0.007 0.000 1.053 83 S CB -0.979 62.215 63.200 -0.010 0.000 0.886 83 S HN 0.569 nan 8.310 nan 0.000 0.456 84 S N 0.515 116.216 115.700 0.001 0.000 2.547 84 S HA 0.146 4.616 4.470 0.001 0.000 0.235 84 S C 1.331 175.945 174.600 0.024 0.000 0.980 84 S CA 0.717 58.922 58.200 0.008 0.000 0.941 84 S CB -0.237 62.962 63.200 -0.001 0.000 0.763 84 S HN 0.430 nan 8.310 nan 0.000 0.532 85 L N 0.196 121.439 121.223 0.033 0.000 2.878 85 L HA 0.460 4.801 4.340 0.001 0.000 0.253 85 L C 2.317 179.246 176.870 0.099 0.000 1.135 85 L CA 1.065 55.949 54.840 0.074 0.000 0.943 85 L CB -0.422 41.672 42.059 0.059 0.000 1.307 85 L HN 0.294 nan 8.230 nan 0.000 0.545 86 E N -0.043 120.187 120.200 0.051 0.000 2.118 86 E HA -0.239 4.112 4.350 0.001 0.000 0.195 86 E C 1.717 178.340 176.600 0.039 0.000 0.992 86 E CA 1.763 58.182 56.400 0.032 0.000 0.804 86 E CB -0.537 29.168 29.700 0.008 0.000 0.741 86 E HN 0.620 nan 8.360 nan 0.000 0.458 87 E N -0.821 119.413 120.200 0.057 0.000 2.077 87 E HA -0.143 4.208 4.350 0.001 0.000 0.193 87 E C 2.074 178.716 176.600 0.070 0.000 0.989 87 E CA 1.343 57.776 56.400 0.055 0.000 0.800 87 E CB -0.525 29.212 29.700 0.062 0.000 0.746 87 E HN 0.740 nan 8.360 nan 0.000 0.452 88 Y N 1.989 122.306 120.300 0.027 0.000 2.097 88 Y HA -0.231 4.319 4.550 0.000 0.000 0.282 88 Y C 2.275 178.208 175.900 0.056 0.000 1.152 88 Y CA 1.608 59.733 58.100 0.041 0.000 1.136 88 Y CB -0.561 37.923 38.460 0.039 0.000 0.975 88 Y HN -0.087 nan 8.280 nan 0.000 0.498 89 L N -0.720 120.419 121.223 -0.140 0.000 2.042 89 L HA -0.269 4.072 4.340 0.001 0.000 0.210 89 L C 2.335 179.130 176.870 -0.125 0.000 1.076 89 L CA 1.940 56.680 54.840 -0.167 0.000 0.749 89 L CB -1.097 40.954 42.059 -0.013 0.000 0.893 89 L HN 0.241 nan 8.230 nan 0.000 0.432 90 T N -0.696 113.817 114.554 -0.068 0.000 2.746 90 T HA -0.178 4.172 4.350 0.001 0.000 0.267 90 T C 2.141 176.811 174.700 -0.049 0.000 1.039 90 T CA 1.633 63.718 62.100 -0.025 0.000 1.142 90 T CB -0.292 68.572 68.868 -0.007 0.000 0.866 90 T HN 0.571 nan 8.240 nan 0.000 0.444 91 S N 2.089 117.725 115.700 -0.107 0.000 2.355 91 S HA -0.037 4.433 4.470 0.001 0.000 0.222 91 S C 2.017 176.533 174.600 -0.141 0.000 1.031 91 S CA 0.662 58.795 58.200 -0.111 0.000 0.993 91 S CB -0.918 62.231 63.200 -0.085 0.000 0.859 91 S HN 0.242 nan 8.310 nan 0.000 0.453 92 L N 3.048 124.094 121.223 -0.294 0.000 2.021 92 L HA -0.043 4.297 4.340 0.001 0.000 0.215 92 L C 2.494 179.428 176.870 0.106 0.000 1.074 92 L CA 2.133 56.885 54.840 -0.147 0.000 0.760 92 L CB -1.464 40.403 42.059 -0.320 0.000 0.889 92 L HN 0.425 nan 8.230 nan 0.000 0.433 93 G N -1.317 107.536 108.800 0.088 0.000 2.440 93 G HA2 -0.307 3.653 3.960 0.001 0.000 0.218 93 G HA3 -0.307 3.653 3.960 0.001 0.000 0.218 93 G C 1.806 176.651 174.900 -0.090 0.000 1.154 93 G CA 0.906 46.137 45.100 0.219 0.000 0.767 93 G HN 0.394 nan 8.290 nan 0.000 0.552 94 R N 0.186 120.621 120.500 -0.108 0.000 2.073 94 R HA -0.071 4.270 4.340 0.001 0.000 0.234 94 R C 2.567 178.729 176.300 -0.229 0.000 1.134 94 R CA 1.585 57.564 56.100 -0.202 0.000 0.952 94 R CB -0.197 30.036 30.300 -0.111 0.000 0.850 94 R HN 0.347 nan 8.270 nan 0.000 0.433 95 K N -0.027 120.293 120.400 -0.133 0.000 2.113 95 K HA -0.202 4.119 4.320 0.001 0.000 0.208 95 K C 1.556 178.016 176.600 -0.234 0.000 1.047 95 K CA 1.867 58.066 56.287 -0.146 0.000 0.928 95 K CB -0.208 32.242 32.500 -0.083 0.000 0.716 95 K HN 0.320 nan 8.250 nan 0.000 0.446 96 H N -0.767 118.168 119.070 -0.225 0.000 2.343 96 H HA 0.144 4.701 4.556 0.001 0.000 0.303 96 H C 2.018 177.093 175.328 -0.422 0.000 1.068 96 H CA 1.689 57.610 56.048 -0.213 0.000 1.359 96 H CB 0.010 29.787 29.762 0.025 0.000 1.402 96 H HN 0.138 nan 8.280 nan 0.000 0.515 97 R N 0.641 120.600 120.500 -0.902 0.000 2.105 97 R HA -0.126 4.215 4.340 0.001 0.000 0.239 97 R C 2.126 178.174 176.300 -0.420 0.000 1.135 97 R CA 1.179 56.672 56.100 -1.010 0.000 0.967 97 R CB -0.228 29.099 30.300 -1.622 0.000 0.861 97 R HN 0.358 nan 8.270 nan 0.000 0.442 98 A N 0.453 123.066 122.820 -0.345 0.000 2.015 98 A HA -0.070 4.250 4.320 0.001 0.000 0.219 98 A C 1.863 179.347 177.584 -0.167 0.000 1.163 98 A CA 1.329 53.239 52.037 -0.212 0.000 0.646 98 A CB -0.146 18.745 19.000 -0.182 0.000 0.806 98 A HN 0.321 nan 8.150 nan 0.000 0.448 99 V N -4.125 115.678 119.914 -0.185 0.000 3.421 99 V HA 0.576 4.697 4.120 0.001 0.000 0.316 99 V C 1.097 177.115 176.094 -0.127 0.000 1.347 99 V CA 0.583 62.782 62.300 -0.168 0.000 1.183 99 V CB -0.784 30.906 31.823 -0.222 0.000 1.092 99 V HN 1.352 nan 8.190 nan 0.000 0.433 100 G N -0.241 108.512 108.800 -0.078 0.000 2.176 100 G HA2 -0.202 3.759 3.960 0.001 0.000 0.232 100 G HA3 -0.202 3.759 3.960 0.001 0.000 0.232 100 G C 0.033 174.965 174.900 0.053 0.000 0.986 100 G CA -0.089 44.998 45.100 -0.021 0.000 0.643 100 G HN 0.766 nan 8.290 nan 0.000 0.522 101 V N 2.107 122.086 119.914 0.108 0.000 2.555 101 V HA 0.366 4.486 4.120 0.001 0.000 0.286 101 V C 1.141 177.475 176.094 0.401 0.000 1.044 101 V CA -0.126 62.311 62.300 0.228 0.000 1.026 101 V CB 1.038 33.060 31.823 0.332 0.000 0.981 101 V HN 0.363 nan 8.190 nan 0.000 0.480 102 R N 3.747 124.382 120.500 0.226 0.000 2.349 102 R HA 0.370 4.710 4.340 0.001 0.000 0.299 102 R C 1.039 177.329 176.300 -0.016 0.000 1.027 102 R CA -0.648 55.558 56.100 0.178 0.000 0.958 102 R CB 1.115 31.474 30.300 0.098 0.000 1.047 102 R HN 0.618 nan 8.270 nan 0.000 0.468 103 L N 1.429 122.517 121.223 -0.224 0.000 2.089 103 L HA -0.307 4.033 4.340 0.001 0.000 0.213 103 L C 2.364 179.236 176.870 0.004 0.000 1.079 103 L CA 2.028 56.683 54.840 -0.308 0.000 0.758 103 L CB -0.356 41.398 42.059 -0.508 0.000 0.891 103 L HN 0.741 nan 8.230 nan 0.000 0.433 104 S N -2.468 113.223 115.700 -0.014 0.000 2.481 104 S HA -0.092 4.379 4.470 0.001 0.000 0.231 104 S C 1.898 176.528 174.600 0.050 0.000 0.996 104 S CA 0.968 59.187 58.200 0.031 0.000 0.942 104 S CB -0.138 63.074 63.200 0.020 0.000 0.768 104 S HN 0.293 nan 8.310 nan 0.000 0.520 105 S N 0.988 116.694 115.700 0.009 0.000 2.507 105 S HA 0.173 4.643 4.470 0.001 0.000 0.235 105 S C 1.000 175.603 174.600 0.006 0.000 0.988 105 S CA 0.458 58.655 58.200 -0.005 0.000 0.944 105 S CB -0.525 62.658 63.200 -0.029 0.000 0.762 105 S HN 0.561 nan 8.310 nan 0.000 0.526 106 F N 2.529 122.505 119.950 0.044 0.000 2.171 106 F HA -0.147 4.380 4.527 0.000 0.000 0.300 106 F C 2.778 178.688 175.800 0.183 0.000 1.090 106 F CA 1.243 59.311 58.000 0.114 0.000 1.293 106 F CB -0.784 38.222 39.000 0.011 0.000 1.013 106 F HN 0.244 nan 8.300 nan 0.000 0.486 107 S N -1.203 114.666 115.700 0.281 0.000 2.368 107 S HA -0.198 4.272 4.470 0.001 0.000 0.225 107 S C 1.983 176.624 174.600 0.069 0.000 1.030 107 S CA 1.738 60.041 58.200 0.172 0.000 0.999 107 S CB -1.276 61.990 63.200 0.111 0.000 0.844 107 S HN 0.366 nan 8.310 nan 0.000 0.459 108 T N 2.164 116.747 114.554 0.048 0.000 2.788 108 T HA -0.004 4.347 4.350 0.001 0.000 0.268 108 T C 1.898 176.562 174.700 -0.061 0.000 1.044 108 T CA 1.299 63.394 62.100 -0.009 0.000 1.139 108 T CB -0.622 68.249 68.868 0.006 0.000 0.867 108 T HN 0.275 nan 8.240 nan 0.000 0.454 109 V N 1.431 121.332 119.914 -0.022 0.000 2.358 109 V HA -0.048 4.072 4.120 0.001 0.000 0.246 109 V C 2.873 178.816 176.094 -0.253 0.000 1.047 109 V CA 1.909 64.163 62.300 -0.077 0.000 1.035 109 V CB -1.273 30.603 31.823 0.088 0.000 0.658 109 V HN 0.603 nan 8.190 nan 0.000 0.452 110 G N -0.409 108.155 108.800 -0.395 0.000 2.418 110 G HA2 -0.196 3.764 3.960 0.001 0.000 0.217 110 G HA3 -0.196 3.764 3.960 0.001 0.000 0.217 110 G C 1.439 176.083 174.900 -0.427 0.000 1.158 110 G CA 0.577 45.093 45.100 -0.974 0.000 0.771 110 G HN 0.487 nan 8.290 nan 0.000 0.545 111 E N 1.170 121.244 120.200 -0.210 0.000 2.153 111 E HA -0.074 4.276 4.350 0.001 0.000 0.194 111 E C 2.861 179.397 176.600 -0.107 0.000 0.988 111 E CA 1.097 57.431 56.400 -0.110 0.000 0.811 111 E CB -0.340 29.325 29.700 -0.060 0.000 0.746 111 E HN 0.391 nan 8.360 nan 0.000 0.466 112 S N 1.303 116.904 115.700 -0.164 0.000 2.387 112 S HA -0.106 4.364 4.470 0.001 0.000 0.226 112 S C 1.996 176.513 174.600 -0.138 0.000 1.026 112 S CA 0.584 58.685 58.200 -0.165 0.000 0.972 112 S CB -0.236 62.804 63.200 -0.267 0.000 0.814 112 S HN 0.140 nan 8.310 nan 0.000 0.477 113 L N 2.179 123.268 121.223 -0.224 0.000 1.989 113 L HA -0.061 4.280 4.340 0.001 0.000 0.211 113 L C 2.017 178.742 176.870 -0.242 0.000 1.071 113 L CA 1.691 56.394 54.840 -0.229 0.000 0.749 113 L CB -0.664 41.237 42.059 -0.264 0.000 0.890 113 L HN 0.260 nan 8.230 nan 0.000 0.431 114 L N -1.625 119.484 121.223 -0.191 0.000 2.042 114 L HA -0.276 4.064 4.340 0.001 0.000 0.210 114 L C 2.550 179.281 176.870 -0.231 0.000 1.076 114 L CA 1.862 56.618 54.840 -0.140 0.000 0.749 114 L CB -0.842 41.232 42.059 0.025 0.000 0.893 114 L HN 0.448 nan 8.230 nan 0.000 0.432 115 Y N -0.027 120.130 120.300 -0.238 0.000 2.097 115 Y HA -0.345 4.205 4.550 0.000 0.000 0.282 115 Y C 2.741 178.472 175.900 -0.281 0.000 1.152 115 Y CA 1.907 59.870 58.100 -0.228 0.000 1.136 115 Y CB -0.182 38.180 38.460 -0.164 0.000 0.975 115 Y HN 0.058 nan 8.280 nan 0.000 0.498 116 M N 0.184 119.668 119.600 -0.194 0.000 2.108 116 M HA -0.221 4.259 4.480 0.001 0.000 0.261 116 M C 2.011 178.068 176.300 -0.406 0.000 1.066 116 M CA 1.859 56.998 55.300 -0.269 0.000 1.107 116 M CB -0.893 31.651 32.600 -0.094 0.000 1.356 116 M HN 0.535 nan 8.290 nan 0.000 0.406 117 L N -0.144 120.765 121.223 -0.523 0.000 2.017 117 L HA -0.225 4.115 4.340 0.001 0.000 0.208 117 L C 2.559 178.835 176.870 -0.991 0.000 1.073 117 L CA 1.876 56.298 54.840 -0.697 0.000 0.745 117 L CB -0.941 40.624 42.059 -0.823 0.000 0.894 117 L HN 0.415 nan 8.230 nan 0.000 0.432 118 E N 0.432 119.809 120.200 -1.372 0.000 2.058 118 E HA -0.245 4.106 4.350 0.001 0.000 0.194 118 E C 2.087 178.351 176.600 -0.561 0.000 0.997 118 E CA 1.183 56.912 56.400 -1.118 0.000 0.801 118 E CB 0.193 29.463 29.700 -0.717 0.000 0.746 118 E HN 0.266 nan 8.360 nan 0.000 0.450 119 K N 0.452 120.490 120.400 -0.603 0.000 2.097 119 K HA -0.083 4.238 4.320 0.001 0.000 0.206 119 K C 2.290 178.717 176.600 -0.289 0.000 1.049 119 K CA 1.120 57.129 56.287 -0.464 0.000 0.933 119 K CB -0.647 31.471 32.500 -0.636 0.000 0.717 119 K HN 0.062 nan 8.250 nan 0.000 0.442 120 S N 0.753 116.293 115.700 -0.266 0.000 2.357 120 S HA 0.002 4.472 4.470 0.001 0.000 0.221 120 S C 1.976 176.520 174.600 -0.094 0.000 1.031 120 S CA 0.625 58.755 58.200 -0.118 0.000 0.982 120 S CB -0.028 63.154 63.200 -0.031 0.000 0.853 120 S HN 0.207 nan 8.310 nan 0.000 0.458 121 L N 0.628 121.776 121.223 -0.126 0.000 2.270 121 L HA 0.230 4.571 4.340 0.001 0.000 0.210 121 L C 1.995 178.871 176.870 0.009 0.000 1.104 121 L CA 0.407 55.236 54.840 -0.018 0.000 0.804 121 L CB -1.083 41.028 42.059 0.086 0.000 0.937 121 L HN 0.609 nan 8.230 nan 0.000 0.450 122 G N 0.794 109.575 108.800 -0.032 0.000 2.629 122 G HA2 -0.344 3.616 3.960 0.001 0.000 0.313 122 G HA3 -0.344 3.616 3.960 0.001 0.000 0.313 122 G C -1.438 173.497 174.900 0.058 0.000 1.217 122 G CA 0.361 45.458 45.100 -0.005 0.000 0.994 122 G HN 0.224 nan 8.290 nan 0.000 0.549 123 P HA 0.120 nan 4.420 nan 0.000 0.222 123 P C 0.929 178.275 177.300 0.077 0.000 1.147 123 P CA 1.597 64.729 63.100 0.055 0.000 0.790 123 P CB -0.123 31.597 31.700 0.033 0.000 0.780 124 D N -1.703 118.751 120.400 0.091 0.000 2.378 124 D HA -0.047 4.593 4.640 0.001 0.000 0.227 124 D C 0.124 176.533 176.300 0.181 0.000 1.012 124 D CA 0.404 54.469 54.000 0.109 0.000 0.905 124 D CB -0.659 40.200 40.800 0.100 0.000 0.895 124 D HN 0.177 nan 8.370 nan 0.000 0.532 125 F N 2.287 122.247 119.950 0.016 0.000 2.640 125 F HA 0.117 4.644 4.527 0.000 0.000 0.331 125 F C 0.623 176.442 175.800 0.031 0.000 1.200 125 F CA -0.904 57.111 58.000 0.025 0.000 1.278 125 F CB -0.574 38.420 39.000 -0.010 0.000 1.571 125 F HN -0.285 nan 8.300 nan 0.000 0.576 126 T N 0.820 115.314 114.554 -0.099 0.000 2.900 126 T HA 0.139 4.489 4.350 0.001 0.000 0.307 126 T C -1.526 173.032 174.700 -0.237 0.000 1.065 126 T CA -1.392 60.639 62.100 -0.115 0.000 1.105 126 T CB 1.104 69.935 68.868 -0.062 0.000 0.979 126 T HN 0.150 nan 8.240 nan 0.000 0.544 127 P HA -0.144 nan 4.420 nan 0.000 0.217 127 P C 1.628 178.842 177.300 -0.144 0.000 1.148 127 P CA 1.612 64.627 63.100 -0.142 0.000 0.834 127 P CB -0.289 31.371 31.700 -0.066 0.000 0.783 128 A N -1.053 121.697 122.820 -0.116 0.000 1.902 128 A HA -0.193 4.127 4.320 0.001 0.000 0.217 128 A C 2.234 179.752 177.584 -0.111 0.000 1.181 128 A CA 2.458 54.441 52.037 -0.090 0.000 0.623 128 A CB -1.800 17.164 19.000 -0.061 0.000 0.818 128 A HN 0.173 nan 8.150 nan 0.000 0.443 129 T N -0.660 113.793 114.554 -0.168 0.000 2.674 129 T HA -0.163 4.187 4.350 0.001 0.000 0.265 129 T C 2.073 176.649 174.700 -0.206 0.000 1.039 129 T CA 1.344 63.357 62.100 -0.146 0.000 1.150 129 T CB -0.310 68.466 68.868 -0.154 0.000 0.864 129 T HN 0.510 nan 8.240 nan 0.000 0.427 130 R N 0.541 120.650 120.500 -0.652 0.000 2.112 130 R HA -0.189 4.152 4.340 0.001 0.000 0.242 130 R C 2.434 178.736 176.300 0.003 0.000 1.137 130 R CA 2.189 58.084 56.100 -0.341 0.000 0.944 130 R CB -0.861 29.253 30.300 -0.311 0.000 0.857 130 R HN 0.346 nan 8.270 nan 0.000 0.435 131 T N 0.569 115.100 114.554 -0.038 0.000 2.720 131 T HA -0.140 4.211 4.350 0.001 0.000 0.268 131 T C 1.793 176.508 174.700 0.025 0.000 1.037 131 T CA 1.498 63.601 62.100 0.005 0.000 1.144 131 T CB -0.322 68.533 68.868 -0.023 0.000 0.864 131 T HN 0.507 nan 8.240 nan 0.000 0.444 132 A N 0.324 123.142 122.820 -0.004 0.000 1.877 132 A HA -0.094 4.226 4.320 0.001 0.000 0.216 132 A C 2.092 179.652 177.584 -0.039 0.000 1.186 132 A CA 1.363 53.362 52.037 -0.062 0.000 0.620 132 A CB -1.174 17.743 19.000 -0.139 0.000 0.822 132 A HN 0.674 nan 8.150 nan 0.000 0.443 133 W N -0.150 121.167 121.300 0.028 0.000 2.363 133 W HA -0.122 4.538 4.660 0.000 0.000 0.296 133 W C 3.033 179.613 176.519 0.102 0.000 1.212 133 W CA 1.566 58.960 57.345 0.082 0.000 1.260 133 W CB -0.144 29.411 29.460 0.159 0.000 1.131 133 W HN 0.367 nan 8.180 nan 0.000 0.530 134 S N 0.193 116.078 115.700 0.309 0.000 2.383 134 S HA -0.193 4.278 4.470 0.001 0.000 0.227 134 S C 1.999 176.707 174.600 0.180 0.000 1.026 134 S CA 1.376 59.716 58.200 0.234 0.000 0.981 134 S CB -0.254 63.040 63.200 0.156 0.000 0.818 134 S HN 0.239 nan 8.310 nan 0.000 0.472 135 R N -0.110 120.451 120.500 0.100 0.000 2.066 135 R HA -0.040 4.301 4.340 0.001 0.000 0.232 135 R C 2.379 178.691 176.300 0.020 0.000 1.131 135 R CA 1.592 57.714 56.100 0.037 0.000 0.955 135 R CB -0.541 29.754 30.300 -0.008 0.000 0.851 135 R HN 0.471 nan 8.270 nan 0.000 0.432 136 L N 0.071 121.298 121.223 0.007 0.000 1.989 136 L HA -0.227 4.113 4.340 0.001 0.000 0.211 136 L C 2.101 179.010 176.870 0.065 0.000 1.071 136 L CA 1.851 56.675 54.840 -0.027 0.000 0.749 136 L CB -0.812 41.150 42.059 -0.163 0.000 0.890 136 L HN 0.227 nan 8.230 nan 0.000 0.431 137 Y N 0.196 120.546 120.300 0.084 0.000 2.207 137 Y HA -0.148 4.402 4.550 0.001 0.000 0.287 137 Y C 2.241 178.148 175.900 0.012 0.000 1.156 137 Y CA 1.836 59.989 58.100 0.089 0.000 1.182 137 Y CB -0.788 37.763 38.460 0.150 0.000 0.979 137 Y HN 0.238 nan 8.280 nan 0.000 0.521 138 G N -0.389 108.429 108.800 0.030 0.000 2.422 138 G HA2 -0.256 3.704 3.960 0.001 0.000 0.218 138 G HA3 -0.256 3.704 3.960 0.001 0.000 0.218 138 G C 1.804 176.599 174.900 -0.174 0.000 1.146 138 G CA 0.915 45.963 45.100 -0.087 0.000 0.769 138 G HN 0.597 nan 8.290 nan 0.000 0.547 139 A N 0.241 122.986 122.820 -0.126 0.000 1.873 139 A HA 0.084 4.404 4.320 0.001 0.000 0.215 139 A C 2.609 180.092 177.584 -0.169 0.000 1.186 139 A CA 1.780 53.741 52.037 -0.127 0.000 0.616 139 A CB -0.713 18.234 19.000 -0.089 0.000 0.823 139 A HN 0.250 nan 8.150 nan 0.000 0.442 140 V N -0.153 119.646 119.914 -0.192 0.000 2.282 140 V HA -0.273 3.848 4.120 0.001 0.000 0.249 140 V C 2.557 178.447 176.094 -0.341 0.000 1.057 140 V CA 2.205 64.377 62.300 -0.214 0.000 1.032 140 V CB -0.893 30.824 31.823 -0.177 0.000 0.645 140 V HN 0.379 nan 8.190 nan 0.000 0.447 141 V N -0.631 118.945 119.914 -0.562 0.000 2.515 141 V HA -0.312 3.808 4.120 0.001 0.000 0.250 141 V C 2.373 178.116 176.094 -0.584 0.000 1.058 141 V CA 2.142 63.956 62.300 -0.811 0.000 1.064 141 V CB -0.668 30.546 31.823 -1.014 0.000 0.675 141 V HN 0.598 nan 8.190 nan 0.000 0.461 142 Q N 0.182 119.763 119.800 -0.366 0.000 2.077 142 Q HA -0.254 4.087 4.340 0.001 0.000 0.206 142 Q C 2.280 178.174 176.000 -0.178 0.000 0.989 142 Q CA 2.364 58.023 55.803 -0.240 0.000 0.853 142 Q CB -0.348 28.293 28.738 -0.161 0.000 0.907 142 Q HN 0.636 nan 8.270 nan 0.000 0.418 143 A N 0.323 123.052 122.820 -0.151 0.000 1.877 143 A HA -0.195 4.125 4.320 0.001 0.000 0.216 143 A C 2.045 179.600 177.584 -0.049 0.000 1.186 143 A CA 1.781 53.769 52.037 -0.082 0.000 0.620 143 A CB -0.567 18.395 19.000 -0.063 0.000 0.822 143 A HN 0.498 nan 8.150 nan 0.000 0.443 144 M N 0.638 120.192 119.600 -0.077 0.000 2.296 144 M HA -0.117 4.363 4.480 0.001 0.000 0.265 144 M C 2.324 178.760 176.300 0.227 0.000 1.064 144 M CA 1.532 56.880 55.300 0.079 0.000 1.109 144 M CB -0.415 32.261 32.600 0.126 0.000 1.396 144 M HN 0.627 nan 8.290 nan 0.000 0.430 145 S N 0.561 116.237 115.700 -0.039 0.000 2.402 145 S HA -0.094 4.376 4.470 0.001 0.000 0.229 145 S C 1.840 176.546 174.600 0.177 0.000 1.021 145 S CA 0.705 58.907 58.200 0.003 0.000 0.974 145 S CB -0.486 62.569 63.200 -0.242 0.000 0.800 145 S HN 0.449 nan 8.310 nan 0.000 0.484 146 R N 1.364 121.922 120.500 0.097 0.000 2.113 146 R HA -0.078 4.262 4.340 0.001 0.000 0.244 146 R C 2.658 179.046 176.300 0.148 0.000 1.142 146 R CA 1.492 57.649 56.100 0.095 0.000 0.953 146 R CB -1.268 29.056 30.300 0.040 0.000 0.860 146 R HN 0.597 nan 8.270 nan 0.000 0.438 147 G N 0.358 109.262 108.800 0.173 0.000 2.516 147 G HA2 -0.213 3.748 3.960 0.001 0.000 0.221 147 G HA3 -0.213 3.748 3.960 0.001 0.000 0.221 147 G C 0.326 175.290 174.900 0.107 0.000 1.107 147 G CA 0.072 45.239 45.100 0.112 0.000 0.747 147 G HN 0.211 nan 8.290 nan 0.000 0.567 148 W N 0.000 121.324 121.300 0.040 0.000 2.388 148 W HA 0.000 4.660 4.660 0.001 0.000 0.303 148 W CA 0.000 57.373 57.345 0.047 0.000 1.226 148 W CB 0.000 29.500 29.460 0.066 0.000 1.126 148 W HN 0.000 nan 8.180 nan 0.000 0.535