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 2nuo_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLTHRKFGGS GGSPFSGLSS IAVRSGSYLD AIIIDGVHHG GSGGNLSPTF DATA SEQUENCE TFGSGEYISN MTIRSGDYID NISFETNMGR RFGPYGGSGG SANTLSNVKV DATA SEQUENCE IQINGSAGDY LDSLDIYYEQ Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.606 174.600 0.010 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.203 63.200 0.004 0.000 0.593 2 L N 2.854 124.083 121.223 0.010 0.000 2.410 2 L HA 0.723 5.064 4.340 0.001 0.000 0.273 2 L C 0.867 177.743 176.870 0.011 0.000 1.144 2 L CA 1.128 55.976 54.840 0.014 0.000 0.863 2 L CB 0.678 42.747 42.059 0.016 0.000 1.140 2 L HN 0.911 nan 8.230 nan 0.000 0.463 3 T N 2.577 117.149 114.554 0.030 0.000 2.665 3 T HA 0.647 4.998 4.350 0.001 0.000 0.303 3 T C -1.498 173.292 174.700 0.149 0.000 1.334 3 T CA -0.475 61.673 62.100 0.080 0.000 1.011 3 T CB 1.025 69.928 68.868 0.059 0.000 1.573 3 T HN 0.823 nan 8.240 nan 0.000 0.492 4 H N 0.744 119.787 119.070 -0.044 0.000 3.016 4 H HA 0.795 5.349 4.556 -0.002 0.000 0.362 4 H C -1.282 174.002 175.328 -0.073 0.000 1.233 4 H CA -1.031 54.989 56.048 -0.046 0.000 1.124 4 H CB 1.386 31.115 29.762 -0.056 0.000 1.850 4 H HN 0.788 nan 8.280 nan 0.000 0.549 5 R N 1.283 121.633 120.500 -0.249 0.000 2.584 5 R HA 0.373 4.714 4.340 0.001 0.000 0.276 5 R C -1.382 174.633 176.300 -0.474 0.000 1.046 5 R CA -0.776 55.058 56.100 -0.443 0.000 0.906 5 R CB 2.116 32.173 30.300 -0.405 0.000 1.215 5 R HN 0.747 nan 8.270 nan 0.000 0.449 6 K N 4.012 124.062 120.400 -0.583 0.000 2.185 6 K HA 0.368 4.689 4.320 0.001 0.000 0.269 6 K C -1.453 174.806 176.600 -0.569 0.000 0.987 6 K CA -0.337 55.711 56.287 -0.398 0.000 0.865 6 K CB 0.678 33.024 32.500 -0.257 0.000 1.090 6 K HN 0.333 nan 8.250 nan 0.000 0.450 7 F N 1.845 121.760 119.950 -0.057 0.000 2.520 7 F HA 0.577 5.101 4.527 -0.004 0.000 0.322 7 F C 0.834 176.619 175.800 -0.024 0.000 1.103 7 F CA 0.012 57.990 58.000 -0.037 0.000 0.926 7 F CB 2.209 41.193 39.000 -0.026 0.000 1.154 7 F HN 0.844 nan 8.300 nan 0.000 0.453 8 G N 0.946 109.835 108.800 0.147 0.000 2.447 8 G HA2 0.319 4.280 3.960 0.001 0.000 0.220 8 G HA3 0.319 4.280 3.960 0.001 0.000 0.220 8 G C -0.312 174.612 174.900 0.040 0.000 1.261 8 G CA -0.558 44.595 45.100 0.088 0.000 1.000 8 G HN 1.127 nan 8.290 nan 0.000 0.515 9 G N -1.576 107.245 108.800 0.035 0.000 2.583 9 G HA2 0.669 4.630 3.960 0.001 0.000 0.280 9 G HA3 0.669 4.630 3.960 0.001 0.000 0.280 9 G C 1.329 176.236 174.900 0.012 0.000 1.376 9 G CA 1.121 46.232 45.100 0.019 0.000 1.043 9 G HN 1.979 nan 8.290 nan 0.000 0.538 10 S N -1.521 114.185 115.700 0.009 0.000 2.535 10 S HA 0.303 4.774 4.470 0.001 0.000 0.214 10 S C 1.212 175.820 174.600 0.013 0.000 0.980 10 S CA 0.351 58.553 58.200 0.004 0.000 0.907 10 S CB 0.093 63.293 63.200 0.000 0.000 0.790 10 S HN 0.843 nan 8.310 nan 0.000 0.510 11 G N 0.296 109.109 108.800 0.022 0.000 2.543 11 G HA2 0.571 4.532 3.960 0.001 0.000 0.290 11 G HA3 0.571 4.532 3.960 0.001 0.000 0.290 11 G C 0.489 175.414 174.900 0.041 0.000 1.310 11 G CA -0.184 44.933 45.100 0.029 0.000 1.025 11 G HN 1.273 nan 8.290 nan 0.000 0.502 12 G N -1.712 107.117 108.800 0.049 0.000 2.796 12 G HA2 0.153 4.114 3.960 0.001 0.000 0.571 12 G HA3 0.153 4.114 3.960 0.001 0.000 0.571 12 G C -0.201 174.740 174.900 0.069 0.000 1.370 12 G CA 0.008 45.149 45.100 0.069 0.000 0.856 12 G HN 1.358 nan 8.290 nan 0.000 0.538 13 S N 1.567 117.325 115.700 0.097 0.000 2.454 13 S HA 0.690 5.161 4.470 0.001 0.000 0.306 13 S C -1.990 172.687 174.600 0.129 0.000 1.100 13 S CA -0.710 57.549 58.200 0.098 0.000 1.087 13 S CB 1.726 64.986 63.200 0.100 0.000 1.019 13 S HN 0.760 nan 8.310 nan 0.000 0.480 14 P HA 0.340 nan 4.420 nan 0.000 0.266 14 P C -0.821 176.546 177.300 0.112 0.000 1.195 14 P CA -0.188 62.922 63.100 0.016 0.000 0.768 14 P CB 0.144 31.846 31.700 0.002 0.000 0.838 15 F N -1.245 118.734 119.950 0.048 0.000 2.620 15 F HA 0.777 5.304 4.527 0.000 0.000 0.320 15 F C -0.500 175.321 175.800 0.035 0.000 1.069 15 F CA -1.288 56.742 58.000 0.049 0.000 0.953 15 F CB 1.284 40.311 39.000 0.046 0.000 1.322 15 F HN 0.212 nan 8.300 nan 0.000 0.479 16 S N -0.114 115.752 115.700 0.276 0.000 2.503 16 S HA 0.545 5.015 4.470 0.001 0.000 0.301 16 S C 0.822 175.579 174.600 0.261 0.000 1.087 16 S CA -0.075 58.213 58.200 0.147 0.000 1.042 16 S CB 1.236 64.446 63.200 0.015 0.000 1.043 16 S HN 1.216 nan 8.310 nan 0.000 0.489 17 G N 2.554 111.466 108.800 0.187 0.000 2.471 17 G HA2 -0.009 3.952 3.960 0.001 0.000 0.219 17 G HA3 -0.009 3.952 3.960 0.001 0.000 0.219 17 G C 0.427 175.390 174.900 0.105 0.000 1.125 17 G CA 0.342 45.537 45.100 0.159 0.000 0.775 17 G HN 0.574 nan 8.290 nan 0.000 0.548 18 L N 2.304 123.562 121.223 0.059 0.000 2.302 18 L HA 0.415 4.756 4.340 0.001 0.000 0.285 18 L C 1.378 178.329 176.870 0.135 0.000 1.090 18 L CA -0.133 54.738 54.840 0.051 0.000 0.866 18 L CB 0.839 42.861 42.059 -0.061 0.000 1.244 18 L HN 0.069 nan 8.230 nan 0.000 0.435 19 S N 1.090 116.926 115.700 0.227 0.000 2.475 19 S HA 0.258 4.729 4.470 0.001 0.000 0.224 19 S C 0.617 175.468 174.600 0.418 0.000 1.042 19 S CA 0.287 58.674 58.200 0.311 0.000 0.935 19 S CB -0.155 63.155 63.200 0.183 0.000 0.801 19 S HN 0.702 nan 8.310 nan 0.000 0.509 20 S N -0.038 115.855 115.700 0.322 0.000 2.565 20 S HA 0.768 5.239 4.470 0.001 0.000 0.269 20 S C -1.436 173.273 174.600 0.181 0.000 1.153 20 S CA -1.029 57.296 58.200 0.208 0.000 0.835 20 S CB 1.127 64.393 63.200 0.110 0.000 1.122 20 S HN 0.286 nan 8.310 nan 0.000 0.462 21 I N 0.931 121.558 120.570 0.094 0.000 2.656 21 I HA 0.789 4.960 4.170 0.001 0.000 0.292 21 I C -0.256 175.849 176.117 -0.019 0.000 1.144 21 I CA -0.706 60.607 61.300 0.023 0.000 1.038 21 I CB 2.126 40.085 38.000 -0.069 0.000 1.244 21 I HN 1.089 nan 8.210 nan 0.000 0.420 22 A N 4.754 127.610 122.820 0.061 0.000 2.532 22 A HA 0.970 5.291 4.320 0.001 0.000 0.290 22 A C -1.195 176.488 177.584 0.165 0.000 1.143 22 A CA -0.656 51.479 52.037 0.163 0.000 0.728 22 A CB 2.122 21.193 19.000 0.119 0.000 1.317 22 A HN 0.737 nan 8.150 nan 0.000 0.414 23 V N -2.031 117.963 119.914 0.134 0.000 3.078 23 V HA 0.801 4.922 4.120 0.001 0.000 0.311 23 V C -0.803 175.265 176.094 -0.044 0.000 1.138 23 V CA -1.097 61.235 62.300 0.053 0.000 1.007 23 V CB 1.864 33.746 31.823 0.099 0.000 1.045 23 V HN 0.908 nan 8.190 nan 0.000 0.432 24 R N 1.984 122.476 120.500 -0.014 0.000 2.393 24 R HA 0.819 5.160 4.340 0.001 0.000 0.310 24 R C -0.441 175.862 176.300 0.005 0.000 0.968 24 R CA -0.132 55.966 56.100 -0.003 0.000 0.867 24 R CB 1.900 32.234 30.300 0.058 0.000 1.124 24 R HN 1.125 nan 8.270 nan 0.000 0.450 25 S N 0.277 115.970 115.700 -0.012 0.000 2.579 25 S HA 0.809 5.280 4.470 0.001 0.000 0.272 25 S C -0.243 174.354 174.600 -0.005 0.000 1.141 25 S CA -0.456 57.750 58.200 0.010 0.000 0.843 25 S CB 2.450 65.671 63.200 0.035 0.000 1.122 25 S HN 0.670 nan 8.310 nan 0.000 0.468 26 G N 0.945 109.723 108.800 -0.036 0.000 3.341 26 G HA2 0.382 4.343 3.960 0.001 0.000 0.186 26 G HA3 0.382 4.343 3.960 0.001 0.000 0.186 26 G C 1.000 175.820 174.900 -0.134 0.000 1.430 26 G CA 0.321 45.376 45.100 -0.076 0.000 0.961 26 G HN 1.408 nan 8.290 nan 0.000 0.767 27 S N -0.820 114.714 115.700 -0.278 0.000 2.453 27 S HA 0.243 4.714 4.470 0.001 0.000 0.231 27 S C 0.513 174.836 174.600 -0.463 0.000 1.005 27 S CA 0.779 58.726 58.200 -0.422 0.000 0.949 27 S CB -0.346 62.483 63.200 -0.618 0.000 0.774 27 S HN 0.324 nan 8.310 nan 0.000 0.510 28 Y N -0.368 119.847 120.300 -0.142 0.000 2.693 28 Y HA 0.689 5.240 4.550 0.002 0.000 0.331 28 Y C -0.465 175.374 175.900 -0.101 0.000 1.092 28 Y CA -2.289 55.717 58.100 -0.157 0.000 1.131 28 Y CB 0.031 38.269 38.460 -0.370 0.000 1.318 28 Y HN -0.089 nan 8.280 nan 0.000 0.510 29 L N 1.922 123.232 121.223 0.145 0.000 2.385 29 L HA 0.202 4.543 4.340 0.001 0.000 0.281 29 L C 0.407 177.338 176.870 0.101 0.000 1.106 29 L CA 0.298 55.202 54.840 0.105 0.000 0.856 29 L CB -0.176 41.955 42.059 0.119 0.000 1.186 29 L HN 0.597 nan 8.230 nan 0.000 0.453 30 D N 1.958 122.424 120.400 0.110 0.000 2.149 30 D HA 0.158 4.799 4.640 0.001 0.000 0.201 30 D C 0.476 176.852 176.300 0.128 0.000 0.972 30 D CA 1.280 55.401 54.000 0.202 0.000 0.835 30 D CB 0.285 41.202 40.800 0.194 0.000 0.966 30 D HN 0.609 nan 8.370 nan 0.000 0.476 31 A N -0.406 122.438 122.820 0.040 0.000 2.604 31 A HA 0.602 4.923 4.320 0.001 0.000 0.295 31 A C -1.650 175.905 177.584 -0.048 0.000 1.067 31 A CA -0.650 51.335 52.037 -0.087 0.000 0.683 31 A CB 1.076 19.851 19.000 -0.375 0.000 1.281 31 A HN 0.105 nan 8.150 nan 0.000 0.407 32 I N 0.988 121.538 120.570 -0.033 0.000 2.562 32 I HA 0.716 4.886 4.170 0.001 0.000 0.301 32 I C -1.529 174.596 176.117 0.013 0.000 1.003 32 I CA -1.332 59.991 61.300 0.038 0.000 1.127 32 I CB 1.470 39.533 38.000 0.105 0.000 1.304 32 I HN 0.530 nan 8.210 nan 0.000 0.446 33 I N 8.152 128.748 120.570 0.044 0.000 2.411 33 I HA 0.364 4.535 4.170 0.001 0.000 0.284 33 I C -0.837 175.338 176.117 0.098 0.000 1.012 33 I CA -0.227 61.096 61.300 0.039 0.000 1.119 33 I CB 1.432 39.457 38.000 0.041 0.000 1.261 33 I HN 0.269 nan 8.210 nan 0.000 0.448 34 I N 5.722 126.374 120.570 0.137 0.000 2.382 34 I HA 0.284 4.455 4.170 0.001 0.000 0.286 34 I C -0.221 175.973 176.117 0.128 0.000 1.002 34 I CA -0.392 60.999 61.300 0.152 0.000 1.135 34 I CB 1.285 39.401 38.000 0.193 0.000 1.288 34 I HN 0.614 nan 8.210 nan 0.000 0.448 35 D N 5.298 125.769 120.400 0.119 0.000 2.751 35 D HA -0.197 4.444 4.640 0.001 0.000 0.233 35 D C 1.291 177.634 176.300 0.072 0.000 1.149 35 D CA 1.522 55.581 54.000 0.099 0.000 0.682 35 D CB -1.177 39.681 40.800 0.097 0.000 1.068 35 D HN 1.114 nan 8.370 nan 0.000 0.429 36 G N -2.385 106.455 108.800 0.066 0.000 2.234 36 G HA2 -0.341 3.620 3.960 0.001 0.000 0.260 36 G HA3 -0.341 3.620 3.960 0.001 0.000 0.260 36 G C 0.407 175.325 174.900 0.030 0.000 0.987 36 G CA 0.220 45.349 45.100 0.048 0.000 0.625 36 G HN 0.699 nan 8.290 nan 0.000 0.532 37 V N 1.557 121.479 119.914 0.013 0.000 2.455 37 V HA 0.447 4.568 4.120 0.001 0.000 0.273 37 V C 0.627 176.583 176.094 -0.230 0.000 1.045 37 V CA -0.342 61.914 62.300 -0.073 0.000 0.976 37 V CB 1.126 32.926 31.823 -0.037 0.000 0.993 37 V HN 0.480 nan 8.190 nan 0.000 0.475 38 H N 5.008 123.880 119.070 -0.329 0.000 2.646 38 H HA 0.346 4.903 4.556 0.001 0.000 0.325 38 H C -0.418 174.595 175.328 -0.526 0.000 1.075 38 H CA -0.201 55.669 56.048 -0.297 0.000 1.421 38 H CB 0.349 30.030 29.762 -0.135 0.000 1.461 38 H HN 0.718 nan 8.280 nan 0.000 0.525 39 H N 4.155 123.106 119.070 -0.198 0.000 2.906 39 H HA 0.439 4.997 4.556 0.004 0.000 0.324 39 H C 0.414 175.635 175.328 -0.178 0.000 0.973 39 H CA 0.045 56.045 56.048 -0.080 0.000 1.321 39 H CB 1.223 30.971 29.762 -0.024 0.000 1.535 39 H HN 1.063 nan 8.280 nan 0.000 0.518 40 G N 1.646 110.478 108.800 0.053 0.000 2.270 40 G HA2 0.120 4.081 3.960 0.001 0.000 0.268 40 G HA3 0.120 4.081 3.960 0.001 0.000 0.268 40 G C -0.259 174.768 174.900 0.212 0.000 1.312 40 G CA -0.413 44.727 45.100 0.068 0.000 1.050 40 G HN 0.767 nan 8.290 nan 0.000 0.474 41 G N -1.327 107.585 108.800 0.186 0.000 2.568 41 G HA2 0.638 4.599 3.960 0.001 0.000 0.293 41 G HA3 0.638 4.599 3.960 0.001 0.000 0.293 41 G C 1.150 176.202 174.900 0.253 0.000 1.347 41 G CA 1.149 46.354 45.100 0.176 0.000 1.039 41 G HN 1.919 nan 8.290 nan 0.000 0.523 42 S N -1.358 114.419 115.700 0.129 0.000 2.554 42 S HA 0.342 4.812 4.470 0.001 0.000 0.226 42 S C 1.163 175.816 174.600 0.088 0.000 0.980 42 S CA 0.301 58.558 58.200 0.096 0.000 0.939 42 S CB 0.025 63.235 63.200 0.016 0.000 0.832 42 S HN 0.886 nan 8.310 nan 0.000 0.486 43 G N 0.611 109.476 108.800 0.108 0.000 2.683 43 G HA2 0.496 4.457 3.960 0.001 0.000 0.260 43 G HA3 0.496 4.457 3.960 0.001 0.000 0.260 43 G C 0.751 175.706 174.900 0.091 0.000 1.238 43 G CA 0.032 45.196 45.100 0.107 0.000 0.934 43 G HN 1.299 nan 8.290 nan 0.000 0.534 44 G N -0.428 108.410 108.800 0.062 0.000 2.645 44 G HA2 -0.201 3.760 3.960 0.001 0.000 0.246 44 G HA3 -0.201 3.760 3.960 0.001 0.000 0.246 44 G C -0.257 174.656 174.900 0.023 0.000 1.322 44 G CA 0.216 45.334 45.100 0.031 0.000 0.898 44 G HN 1.070 nan 8.290 nan 0.000 0.573 45 N N -1.096 117.607 118.700 0.005 0.000 2.272 45 N HA 0.566 5.307 4.740 0.001 0.000 0.305 45 N C -0.617 174.875 175.510 -0.031 0.000 1.103 45 N CA -0.818 52.228 53.050 -0.007 0.000 0.791 45 N CB 2.234 40.715 38.487 -0.010 0.000 1.356 45 N HN 0.655 nan 8.380 nan 0.000 0.486 46 L N 2.031 123.240 121.223 -0.025 0.000 2.290 46 L HA 0.385 4.726 4.340 0.001 0.000 0.284 46 L C 0.266 177.080 176.870 -0.094 0.000 1.078 46 L CA -0.018 54.798 54.840 -0.040 0.000 0.815 46 L CB 0.396 42.457 42.059 0.004 0.000 1.162 46 L HN 0.730 nan 8.230 nan 0.000 0.435 47 S N 5.168 120.750 115.700 -0.196 0.000 2.600 47 S HA 0.583 5.054 4.470 0.001 0.000 0.265 47 S C -2.325 172.235 174.600 -0.067 0.000 1.325 47 S CA -0.991 57.030 58.200 -0.298 0.000 1.002 47 S CB 0.190 62.948 63.200 -0.737 0.000 0.921 47 S HN 0.609 nan 8.310 nan 0.000 0.554 48 P HA 0.202 nan 4.420 nan 0.000 0.270 48 P C -0.501 176.901 177.300 0.169 0.000 1.223 48 P CA -0.178 62.972 63.100 0.084 0.000 0.785 48 P CB 0.116 31.880 31.700 0.106 0.000 0.923 49 T N 1.936 116.567 114.554 0.128 0.000 2.869 49 T HA 0.287 4.638 4.350 0.001 0.000 0.295 49 T C -0.435 174.354 174.700 0.149 0.000 0.987 49 T CA 0.153 62.335 62.100 0.137 0.000 1.109 49 T CB -0.192 68.717 68.868 0.069 0.000 0.932 49 T HN 0.152 nan 8.240 nan 0.000 0.518 50 F N 3.136 123.083 119.950 -0.004 0.000 2.385 50 F HA 0.400 4.928 4.527 0.001 0.000 0.360 50 F C 0.157 175.804 175.800 -0.255 0.000 1.122 50 F CA -0.537 57.400 58.000 -0.106 0.000 1.090 50 F CB 0.843 39.742 39.000 -0.167 0.000 1.150 50 F HN 0.392 nan 8.300 nan 0.000 0.472 51 T N 7.161 121.443 114.554 -0.452 0.000 2.758 51 T HA 0.372 4.723 4.350 0.001 0.000 0.285 51 T C -0.573 173.925 174.700 -0.337 0.000 0.981 51 T CA -0.241 61.703 62.100 -0.261 0.000 0.965 51 T CB 0.213 69.004 68.868 -0.129 0.000 0.927 51 T HN 0.231 nan 8.240 nan 0.000 0.448 52 F N 2.207 122.219 119.950 0.104 0.000 2.495 52 F HA 0.436 4.964 4.527 0.003 0.000 0.365 52 F C 1.520 177.360 175.800 0.067 0.000 1.090 52 F CA -0.255 57.830 58.000 0.142 0.000 1.235 52 F CB 0.298 39.414 39.000 0.193 0.000 1.119 52 F HN 0.645 nan 8.300 nan 0.000 0.562 53 G N 1.467 110.388 108.800 0.202 0.000 2.651 53 G HA2 0.253 4.214 3.960 0.001 0.000 0.260 53 G HA3 0.253 4.214 3.960 0.001 0.000 0.260 53 G C -0.486 174.516 174.900 0.170 0.000 1.216 53 G CA -0.828 44.353 45.100 0.134 0.000 0.913 53 G HN 0.597 nan 8.290 nan 0.000 0.535 54 S N -0.571 115.204 115.700 0.125 0.000 2.544 54 S HA 0.384 4.855 4.470 0.001 0.000 0.290 54 S C 1.427 176.100 174.600 0.122 0.000 1.276 54 S CA 0.855 59.132 58.200 0.128 0.000 1.075 54 S CB 0.714 63.973 63.200 0.100 0.000 0.849 54 S HN 1.947 nan 8.310 nan 0.000 0.494 55 G N 2.231 111.116 108.800 0.142 0.000 2.179 55 G HA2 -0.254 3.707 3.960 0.001 0.000 0.260 55 G HA3 -0.254 3.707 3.960 0.001 0.000 0.260 55 G C -0.143 174.826 174.900 0.116 0.000 0.977 55 G CA 0.367 45.551 45.100 0.140 0.000 0.641 55 G HN 0.697 nan 8.290 nan 0.000 0.533 56 E N -0.040 120.247 120.200 0.145 0.000 2.179 56 E HA 0.672 5.023 4.350 0.001 0.000 0.275 56 E C -0.227 176.484 176.600 0.185 0.000 0.945 56 E CA -1.198 55.268 56.400 0.109 0.000 0.792 56 E CB 0.815 30.667 29.700 0.254 0.000 1.125 56 E HN 0.567 nan 8.360 nan 0.000 0.397 57 Y N 0.982 121.363 120.300 0.134 0.000 2.625 57 Y HA 0.481 5.033 4.550 0.004 0.000 0.338 57 Y C -0.755 175.152 175.900 0.010 0.000 1.123 57 Y CA -1.391 56.651 58.100 -0.096 0.000 1.046 57 Y CB 0.408 38.792 38.460 -0.127 0.000 1.299 57 Y HN 0.281 nan 8.280 nan 0.000 0.464 58 I N 2.658 123.259 120.570 0.050 0.000 2.517 58 I HA 0.075 4.246 4.170 0.001 0.000 0.285 58 I C 0.787 176.995 176.117 0.151 0.000 1.106 58 I CA 0.547 61.845 61.300 -0.003 0.000 1.402 58 I CB 1.141 38.952 38.000 -0.316 0.000 1.399 58 I HN 0.885 nan 8.210 nan 0.000 0.535 59 S N 4.296 120.086 115.700 0.151 0.000 2.497 59 S HA 0.225 4.696 4.470 0.001 0.000 0.221 59 S C 0.519 175.171 174.600 0.088 0.000 1.037 59 S CA -0.250 58.052 58.200 0.170 0.000 0.920 59 S CB 0.295 63.591 63.200 0.160 0.000 0.800 59 S HN 0.677 nan 8.310 nan 0.000 0.505 60 N N 0.596 119.341 118.700 0.076 0.000 2.264 60 N HA 0.500 5.241 4.740 0.001 0.000 0.288 60 N C -1.806 173.747 175.510 0.073 0.000 1.094 60 N CA -0.215 52.864 53.050 0.048 0.000 0.817 60 N CB 2.121 40.645 38.487 0.060 0.000 1.604 60 N HN 0.325 nan 8.380 nan 0.000 0.473 61 M N 0.851 120.467 119.600 0.026 0.000 2.421 61 M HA 0.373 4.854 4.480 0.001 0.000 0.287 61 M C -1.660 174.658 176.300 0.029 0.000 1.183 61 M CA -0.264 55.077 55.300 0.069 0.000 0.916 61 M CB 2.215 34.829 32.600 0.024 0.000 1.701 61 M HN 0.361 nan 8.290 nan 0.000 0.470 62 T N 5.292 119.879 114.554 0.055 0.000 2.812 62 T HA 0.642 4.993 4.350 0.001 0.000 0.282 62 T C -0.766 173.962 174.700 0.046 0.000 0.990 62 T CA -0.409 61.708 62.100 0.028 0.000 0.960 62 T CB 0.966 69.844 68.868 0.017 0.000 0.948 62 T HN 0.528 nan 8.240 nan 0.000 0.438 63 I N 3.270 123.858 120.570 0.030 0.000 2.436 63 I HA 0.438 4.608 4.170 0.001 0.000 0.289 63 I C 0.205 176.340 176.117 0.030 0.000 1.010 63 I CA -0.877 60.449 61.300 0.042 0.000 1.098 63 I CB 1.703 39.724 38.000 0.035 0.000 1.266 63 I HN 0.315 nan 8.210 nan 0.000 0.434 64 R N 4.365 124.889 120.500 0.040 0.000 2.368 64 R HA 0.693 5.034 4.340 0.001 0.000 0.302 64 R C -0.584 175.741 176.300 0.042 0.000 1.002 64 R CA -0.489 55.632 56.100 0.034 0.000 0.929 64 R CB 1.834 32.157 30.300 0.038 0.000 1.073 64 R HN 0.777 nan 8.270 nan 0.000 0.464 65 S N -0.020 115.694 115.700 0.023 0.000 2.565 65 S HA 0.742 5.213 4.470 0.001 0.000 0.269 65 S C -0.346 174.243 174.600 -0.019 0.000 1.153 65 S CA -0.459 57.748 58.200 0.011 0.000 0.835 65 S CB 2.244 65.450 63.200 0.011 0.000 1.122 65 S HN 0.680 nan 8.310 nan 0.000 0.462 66 G N 0.423 109.188 108.800 -0.058 0.000 3.341 66 G HA2 0.345 4.306 3.960 0.001 0.000 0.186 66 G HA3 0.345 4.306 3.960 0.001 0.000 0.186 66 G C -0.315 174.484 174.900 -0.169 0.000 1.430 66 G CA -0.067 44.969 45.100 -0.106 0.000 0.961 66 G HN 0.597 nan 8.290 nan 0.000 0.767 67 D N -0.411 119.793 120.400 -0.327 0.000 2.269 67 D HA 0.141 4.781 4.640 0.001 0.000 0.208 67 D C 0.008 176.007 176.300 -0.502 0.000 0.963 67 D CA 1.058 54.774 54.000 -0.474 0.000 0.864 67 D CB 0.268 40.658 40.800 -0.685 0.000 0.936 67 D HN 0.200 nan 8.370 nan 0.000 0.505 68 Y N -0.475 119.727 120.300 -0.164 0.000 2.773 68 Y HA 0.376 4.926 4.550 0.000 0.000 0.323 68 Y C 0.423 176.265 175.900 -0.098 0.000 1.183 68 Y CA -1.497 56.510 58.100 -0.156 0.000 1.144 68 Y CB 0.613 38.863 38.460 -0.350 0.000 1.340 68 Y HN -0.321 nan 8.280 nan 0.000 0.531 69 I N 1.898 122.553 120.570 0.142 0.000 2.322 69 I HA 0.108 4.279 4.170 0.001 0.000 0.292 69 I C -0.066 176.131 176.117 0.133 0.000 1.060 69 I CA -0.199 61.165 61.300 0.107 0.000 1.309 69 I CB 0.410 38.474 38.000 0.107 0.000 1.415 69 I HN 0.715 nan 8.210 nan 0.000 0.492 70 D N 4.086 124.567 120.400 0.135 0.000 2.183 70 D HA 0.002 4.643 4.640 0.001 0.000 0.205 70 D C 0.708 177.096 176.300 0.147 0.000 0.962 70 D CA 1.070 55.192 54.000 0.204 0.000 0.849 70 D CB 0.383 41.287 40.800 0.172 0.000 0.978 70 D HN 0.462 nan 8.370 nan 0.000 0.488 71 N N -0.271 118.495 118.700 0.110 0.000 2.504 71 N HA 0.341 5.082 4.740 0.001 0.000 0.268 71 N C -1.971 173.602 175.510 0.105 0.000 1.184 71 N CA -0.419 52.687 53.050 0.093 0.000 0.875 71 N CB 1.620 40.138 38.487 0.053 0.000 1.630 71 N HN -0.142 nan 8.380 nan 0.000 0.486 72 I N 1.208 121.858 120.570 0.134 0.000 2.647 72 I HA 0.385 4.556 4.170 0.001 0.000 0.295 72 I C -0.398 175.802 176.117 0.138 0.000 1.078 72 I CA -0.472 60.934 61.300 0.176 0.000 1.048 72 I CB 2.136 40.309 38.000 0.288 0.000 1.239 72 I HN 0.594 nan 8.210 nan 0.000 0.421 73 S N 5.305 121.080 115.700 0.125 0.000 2.546 73 S HA 0.873 5.343 4.470 0.001 0.000 0.274 73 S C -1.021 173.682 174.600 0.172 0.000 1.121 73 S CA -0.607 57.619 58.200 0.044 0.000 0.887 73 S CB 2.031 65.199 63.200 -0.054 0.000 1.094 73 S HN 0.552 nan 8.310 nan 0.000 0.474 74 F N -0.663 119.346 119.950 0.098 0.000 2.662 74 F HA 0.907 5.436 4.527 0.003 0.000 0.312 74 F C -1.280 174.523 175.800 0.005 0.000 1.113 74 F CA -1.065 56.956 58.000 0.034 0.000 0.951 74 F CB 0.914 39.923 39.000 0.016 0.000 1.344 74 F HN 0.739 nan 8.300 nan 0.000 0.462 75 E N 0.147 120.566 120.200 0.366 0.000 2.317 75 E HA 0.567 4.918 4.350 0.001 0.000 0.270 75 E C -1.171 175.603 176.600 0.289 0.000 0.885 75 E CA -1.211 55.340 56.400 0.252 0.000 0.760 75 E CB 2.341 32.120 29.700 0.132 0.000 1.227 75 E HN 0.803 nan 8.360 nan 0.000 0.434 76 T N -1.325 113.387 114.554 0.263 0.000 2.936 76 T HA 0.147 4.498 4.350 0.001 0.000 0.282 76 T C 1.053 175.794 174.700 0.069 0.000 1.003 76 T CA -0.709 61.513 62.100 0.204 0.000 1.005 76 T CB 0.821 69.887 68.868 0.330 0.000 1.097 76 T HN 0.598 nan 8.240 nan 0.000 0.532 77 N N 0.843 119.484 118.700 -0.098 0.000 2.364 77 N HA -0.119 4.622 4.740 0.001 0.000 0.183 77 N C 1.258 176.732 175.510 -0.061 0.000 1.022 77 N CA 0.916 53.876 53.050 -0.150 0.000 0.883 77 N CB -0.496 37.718 38.487 -0.456 0.000 0.965 77 N HN 0.587 nan 8.380 nan 0.000 0.438 78 M N -0.512 119.083 119.600 -0.008 0.000 2.563 78 M HA 0.195 4.675 4.480 0.001 0.000 0.231 78 M C 0.954 177.292 176.300 0.064 0.000 1.136 78 M CA 0.626 55.946 55.300 0.035 0.000 1.026 78 M CB -0.356 32.280 32.600 0.060 0.000 1.597 78 M HN 0.421 nan 8.290 nan 0.000 0.495 79 G N 1.724 110.570 108.800 0.077 0.000 2.159 79 G HA2 -0.248 3.713 3.960 0.001 0.000 0.256 79 G HA3 -0.248 3.713 3.960 0.001 0.000 0.256 79 G C 0.153 175.119 174.900 0.109 0.000 0.977 79 G CA -0.075 45.073 45.100 0.080 0.000 0.652 79 G HN 0.445 nan 8.290 nan 0.000 0.531 80 R N -0.205 120.400 120.500 0.174 0.000 2.459 80 R HA 0.650 4.990 4.340 0.001 0.000 0.281 80 R C 0.380 176.816 176.300 0.226 0.000 1.050 80 R CA -0.410 55.830 56.100 0.234 0.000 1.055 80 R CB 0.936 31.454 30.300 0.363 0.000 1.045 80 R HN 0.233 nan 8.270 nan 0.000 0.495 81 R N 1.303 121.896 120.500 0.155 0.000 2.637 81 R HA 0.349 4.690 4.340 0.001 0.000 0.291 81 R C -1.365 174.887 176.300 -0.081 0.000 0.963 81 R CA -0.611 55.489 56.100 -0.000 0.000 0.901 81 R CB 1.308 31.587 30.300 -0.035 0.000 1.160 81 R HN 0.416 nan 8.270 nan 0.000 0.457 82 F N 2.327 121.880 119.950 -0.660 0.000 2.467 82 F HA 0.570 5.098 4.527 0.003 0.000 0.336 82 F C 0.455 175.921 175.800 -0.555 0.000 1.123 82 F CA 0.475 58.030 58.000 -0.741 0.000 0.964 82 F CB 1.437 39.370 39.000 -1.778 0.000 1.136 82 F HN 0.769 nan 8.300 nan 0.000 0.447 83 G N 5.272 113.434 108.800 -1.062 0.000 2.642 83 G HA2 -0.173 3.788 3.960 0.001 0.000 0.231 83 G HA3 -0.173 3.788 3.960 0.001 0.000 0.231 83 G C -2.962 171.530 174.900 -0.679 0.000 1.338 83 G CA -0.870 43.485 45.100 -1.241 0.000 0.883 83 G HN 0.613 nan 8.290 nan 0.000 0.570 84 P HA 0.532 nan 4.420 nan 0.000 0.271 84 P C -0.938 175.975 177.300 -0.644 0.000 1.218 84 P CA 0.145 62.985 63.100 -0.433 0.000 0.780 84 P CB 0.266 31.830 31.700 -0.226 0.000 0.901 85 Y N 0.815 121.003 120.300 -0.188 0.000 2.425 85 Y HA 0.634 5.184 4.550 0.001 0.000 0.344 85 Y C 1.080 176.942 175.900 -0.064 0.000 0.969 85 Y CA 0.249 58.258 58.100 -0.151 0.000 1.052 85 Y CB 2.144 40.484 38.460 -0.199 0.000 1.215 85 Y HN 0.822 nan 8.280 nan 0.000 0.451 86 G N 0.659 109.523 108.800 0.107 0.000 2.337 86 G HA2 0.324 4.285 3.960 0.001 0.000 0.197 86 G HA3 0.324 4.285 3.960 0.001 0.000 0.197 86 G C -0.376 174.528 174.900 0.007 0.000 1.238 86 G CA -0.434 44.700 45.100 0.057 0.000 1.119 86 G HN 1.083 nan 8.290 nan 0.000 0.514 87 G N -1.611 107.193 108.800 0.007 0.000 2.887 87 G HA2 0.705 4.666 3.960 0.001 0.000 0.277 87 G HA3 0.705 4.666 3.960 0.001 0.000 0.277 87 G C 1.020 175.925 174.900 0.008 0.000 1.346 87 G CA 1.076 46.164 45.100 -0.019 0.000 1.058 87 G HN 1.959 nan 8.290 nan 0.000 0.535 88 S N -1.261 114.440 115.700 0.002 0.000 2.557 88 S HA 0.364 4.835 4.470 0.001 0.000 0.223 88 S C 1.109 175.725 174.600 0.027 0.000 0.969 88 S CA 0.286 58.491 58.200 0.008 0.000 0.927 88 S CB 0.103 63.299 63.200 -0.007 0.000 0.806 88 S HN 0.884 nan 8.310 nan 0.000 0.489 89 G N 0.461 109.294 108.800 0.056 0.000 2.588 89 G HA2 0.550 4.511 3.960 0.001 0.000 0.278 89 G HA3 0.550 4.511 3.960 0.001 0.000 0.278 89 G C 0.665 175.605 174.900 0.066 0.000 1.307 89 G CA -0.069 45.077 45.100 0.076 0.000 1.016 89 G HN 1.258 nan 8.290 nan 0.000 0.503 90 G N -1.364 107.465 108.800 0.048 0.000 2.697 90 G HA2 0.133 4.094 3.960 0.001 0.000 0.240 90 G HA3 0.133 4.094 3.960 0.001 0.000 0.240 90 G C 0.171 175.078 174.900 0.012 0.000 1.346 90 G CA 0.370 45.482 45.100 0.020 0.000 0.887 90 G HN 1.657 nan 8.290 nan 0.000 0.569 91 S N -0.949 114.753 115.700 0.004 0.000 2.513 91 S HA 0.801 5.272 4.470 0.001 0.000 0.299 91 S C 0.414 175.015 174.600 0.003 0.000 1.087 91 S CA 0.686 58.887 58.200 0.001 0.000 1.012 91 S CB 1.270 64.466 63.200 -0.006 0.000 1.044 91 S HN 2.133 nan 8.310 nan 0.000 0.485 92 A N 3.741 126.561 122.820 0.001 0.000 2.327 92 A HA 0.611 4.932 4.320 0.001 0.000 0.283 92 A C -0.001 177.580 177.584 -0.005 0.000 1.127 92 A CA -0.526 51.511 52.037 0.001 0.000 0.810 92 A CB 0.255 19.255 19.000 -0.001 0.000 1.066 92 A HN 0.847 nan 8.150 nan 0.000 0.492 93 N N 0.350 119.046 118.700 -0.007 0.000 2.264 93 N HA 0.491 5.232 4.740 0.001 0.000 0.288 93 N C -1.672 173.823 175.510 -0.024 0.000 1.094 93 N CA -0.189 52.850 53.050 -0.017 0.000 0.817 93 N CB 2.169 40.644 38.487 -0.020 0.000 1.604 93 N HN 0.521 nan 8.380 nan 0.000 0.473 94 T N 2.341 116.874 114.554 -0.034 0.000 2.861 94 T HA 0.455 4.806 4.350 0.001 0.000 0.287 94 T C -0.260 174.391 174.700 -0.081 0.000 1.003 94 T CA -0.466 61.608 62.100 -0.043 0.000 0.977 94 T CB 1.228 70.082 68.868 -0.023 0.000 0.996 94 T HN 0.258 nan 8.240 nan 0.000 0.448 95 L N 2.514 123.661 121.223 -0.125 0.000 2.289 95 L HA 0.645 4.986 4.340 0.001 0.000 0.285 95 L C 0.129 176.930 176.870 -0.116 0.000 1.049 95 L CA -0.541 54.174 54.840 -0.208 0.000 0.804 95 L CB 1.474 43.283 42.059 -0.416 0.000 1.195 95 L HN 0.565 nan 8.230 nan 0.000 0.428 96 S N 2.061 117.714 115.700 -0.078 0.000 2.521 96 S HA 0.312 4.783 4.470 0.001 0.000 0.295 96 S C -0.186 174.420 174.600 0.011 0.000 1.098 96 S CA -0.598 57.591 58.200 -0.018 0.000 0.999 96 S CB 1.439 64.640 63.200 0.002 0.000 1.034 96 S HN 0.715 nan 8.310 nan 0.000 0.483 97 N N 1.301 120.033 118.700 0.054 0.000 2.681 97 N HA -0.165 4.576 4.740 0.001 0.000 0.259 97 N C -0.497 175.067 175.510 0.090 0.000 1.066 97 N CA 0.914 54.038 53.050 0.123 0.000 0.717 97 N CB -1.451 37.121 38.487 0.141 0.000 0.885 97 N HN 0.630 nan 8.380 nan 0.000 0.547 98 V N -1.954 117.970 119.914 0.016 0.000 3.181 98 V HA 0.763 4.884 4.120 0.001 0.000 0.314 98 V C 0.182 176.191 176.094 -0.141 0.000 1.173 98 V CA -0.872 61.327 62.300 -0.168 0.000 1.052 98 V CB 2.129 33.865 31.823 -0.146 0.000 1.123 98 V HN 0.326 nan 8.190 nan 0.000 0.454 99 K N 1.180 121.376 120.400 -0.341 0.000 2.559 99 K HA 0.619 4.940 4.320 0.001 0.000 0.249 99 K C -1.461 175.023 176.600 -0.193 0.000 0.958 99 K CA -0.569 55.531 56.287 -0.312 0.000 0.901 99 K CB 1.813 33.940 32.500 -0.622 0.000 1.124 99 K HN 0.710 nan 8.250 nan 0.000 0.437 100 V N 6.351 126.198 119.914 -0.111 0.000 2.572 100 V HA 0.012 4.132 4.120 0.001 0.000 0.291 100 V C 1.314 177.327 176.094 -0.135 0.000 1.039 100 V CA -0.122 62.123 62.300 -0.092 0.000 1.055 100 V CB 0.897 32.635 31.823 -0.142 0.000 0.969 100 V HN 0.813 nan 8.190 nan 0.000 0.482 101 I N 2.454 122.983 120.570 -0.069 0.000 3.039 101 I HA 0.186 4.357 4.170 0.001 0.000 0.270 101 I C 0.670 176.760 176.117 -0.046 0.000 1.150 101 I CA 0.865 62.117 61.300 -0.081 0.000 1.448 101 I CB 0.056 38.015 38.000 -0.069 0.000 1.197 101 I HN 0.711 nan 8.210 nan 0.000 0.450 102 Q N 0.133 119.951 119.800 0.030 0.000 2.435 102 Q HA 0.552 4.893 4.340 0.001 0.000 0.282 102 Q C -1.713 174.359 176.000 0.120 0.000 1.020 102 Q CA -0.240 55.590 55.803 0.046 0.000 0.820 102 Q CB 2.476 31.209 28.738 -0.008 0.000 1.436 102 Q HN 0.162 nan 8.270 nan 0.000 0.395 103 I N 3.385 124.002 120.570 0.079 0.000 2.411 103 I HA 0.502 4.673 4.170 0.001 0.000 0.284 103 I C -0.594 175.562 176.117 0.066 0.000 1.012 103 I CA -0.847 60.502 61.300 0.081 0.000 1.119 103 I CB 1.442 39.469 38.000 0.045 0.000 1.261 103 I HN 0.498 nan 8.210 nan 0.000 0.448 104 N N 3.694 122.454 118.700 0.100 0.000 2.592 104 N HA 0.872 5.613 4.740 0.001 0.000 0.292 104 N C 0.040 175.559 175.510 0.015 0.000 1.260 104 N CA -0.529 52.548 53.050 0.044 0.000 0.910 104 N CB 2.088 40.641 38.487 0.109 0.000 1.257 104 N HN 0.776 nan 8.380 nan 0.000 0.569 105 G N -1.322 107.466 108.800 -0.020 0.000 2.335 105 G HA2 0.420 4.381 3.960 0.001 0.000 0.291 105 G HA3 0.420 4.381 3.960 0.001 0.000 0.291 105 G C -1.726 173.165 174.900 -0.015 0.000 1.261 105 G CA -0.317 44.779 45.100 -0.007 0.000 0.871 105 G HN 0.446 nan 8.290 nan 0.000 0.491 106 S N -1.144 114.562 115.700 0.010 0.000 2.546 106 S HA 0.911 5.382 4.470 0.001 0.000 0.274 106 S C -0.457 174.172 174.600 0.048 0.000 1.121 106 S CA 0.238 58.452 58.200 0.024 0.000 0.887 106 S CB 1.640 64.861 63.200 0.035 0.000 1.094 106 S HN 1.936 nan 8.310 nan 0.000 0.474 107 A N 1.200 124.053 122.820 0.056 0.000 2.594 107 A HA 0.932 5.253 4.320 0.001 0.000 0.295 107 A C 0.083 177.702 177.584 0.058 0.000 1.071 107 A CA -0.180 51.900 52.037 0.071 0.000 0.685 107 A CB 1.274 20.329 19.000 0.092 0.000 1.285 107 A HN 0.970 nan 8.150 nan 0.000 0.405 108 G N -0.514 108.306 108.800 0.034 0.000 3.259 108 G HA2 0.442 4.403 3.960 0.001 0.000 0.193 108 G HA3 0.442 4.403 3.960 0.001 0.000 0.193 108 G C -0.206 174.663 174.900 -0.051 0.000 1.457 108 G CA 0.500 45.595 45.100 -0.008 0.000 0.771 108 G HN 0.460 nan 8.290 nan 0.000 0.765 109 D N -0.474 119.819 120.400 -0.178 0.000 2.312 109 D HA 0.166 4.806 4.640 0.001 0.000 0.211 109 D C -0.157 175.973 176.300 -0.284 0.000 0.964 109 D CA 0.953 54.782 54.000 -0.284 0.000 0.877 109 D CB 0.174 40.668 40.800 -0.510 0.000 0.924 109 D HN 0.161 nan 8.370 nan 0.000 0.515 110 Y N -0.809 119.424 120.300 -0.111 0.000 2.662 110 Y HA 0.406 4.957 4.550 0.001 0.000 0.335 110 Y C -0.291 175.562 175.900 -0.079 0.000 1.066 110 Y CA -1.703 56.310 58.100 -0.146 0.000 1.116 110 Y CB 0.489 38.698 38.460 -0.418 0.000 1.308 110 Y HN -0.337 nan 8.280 nan 0.000 0.502 111 L N 1.983 123.299 121.223 0.155 0.000 2.363 111 L HA 0.282 4.623 4.340 0.001 0.000 0.286 111 L C 0.084 177.037 176.870 0.138 0.000 1.106 111 L CA 0.312 55.222 54.840 0.116 0.000 0.859 111 L CB -0.359 41.761 42.059 0.102 0.000 1.223 111 L HN 0.609 nan 8.230 nan 0.000 0.446 112 D N 0.963 121.452 120.400 0.149 0.000 2.123 112 D HA 0.003 4.644 4.640 0.001 0.000 0.200 112 D C 0.192 176.574 176.300 0.136 0.000 0.976 112 D CA 1.444 55.571 54.000 0.211 0.000 0.831 112 D CB 0.255 41.163 40.800 0.180 0.000 0.974 112 D HN 0.624 nan 8.370 nan 0.000 0.469 113 S N -1.110 114.643 115.700 0.088 0.000 2.565 113 S HA 0.601 5.072 4.470 0.001 0.000 0.269 113 S C -1.405 173.222 174.600 0.044 0.000 1.153 113 S CA -1.099 57.135 58.200 0.056 0.000 0.835 113 S CB 1.396 64.619 63.200 0.039 0.000 1.122 113 S HN 0.021 nan 8.310 nan 0.000 0.462 114 L N 1.306 122.548 121.223 0.032 0.000 2.381 114 L HA 0.660 5.001 4.340 0.001 0.000 0.268 114 L C -1.357 175.516 176.870 0.004 0.000 0.997 114 L CA -0.614 54.241 54.840 0.025 0.000 0.818 114 L CB 2.050 44.129 42.059 0.033 0.000 1.310 114 L HN 0.773 nan 8.230 nan 0.000 0.416 115 D N 3.254 123.658 120.400 0.007 0.000 2.454 115 D HA 0.356 4.997 4.640 0.001 0.000 0.247 115 D C -0.883 175.386 176.300 -0.051 0.000 1.129 115 D CA -0.302 53.671 54.000 -0.044 0.000 0.877 115 D CB 0.974 41.780 40.800 0.009 0.000 1.082 115 D HN 0.113 nan 8.370 nan 0.000 0.537 116 I N 4.101 124.609 120.570 -0.103 0.000 2.321 116 I HA 0.224 4.395 4.170 0.001 0.000 0.291 116 I C -0.388 175.685 176.117 -0.075 0.000 0.998 116 I CA -0.607 60.684 61.300 -0.015 0.000 1.227 116 I CB 0.424 38.416 38.000 -0.013 0.000 1.368 116 I HN 0.278 nan 8.210 nan 0.000 0.466 117 Y N 7.353 127.703 120.300 0.083 0.000 2.330 117 Y HA 0.506 5.056 4.550 0.000 0.000 0.336 117 Y C 0.005 175.939 175.900 0.057 0.000 1.036 117 Y CA -0.411 57.702 58.100 0.021 0.000 1.125 117 Y CB 1.273 39.704 38.460 -0.050 0.000 1.194 117 Y HN 0.507 nan 8.280 nan 0.000 0.469 118 Y N -1.416 118.850 120.300 -0.058 0.000 2.656 118 Y HA 0.637 5.190 4.550 0.004 0.000 0.334 118 Y C -1.477 174.296 175.900 -0.211 0.000 1.179 118 Y CA -1.818 56.189 58.100 -0.155 0.000 1.050 118 Y CB 1.117 39.473 38.460 -0.174 0.000 1.308 118 Y HN 0.473 nan 8.280 nan 0.000 0.456 119 E N 1.304 121.354 120.200 -0.251 0.000 2.191 119 E HA 0.313 4.663 4.350 0.001 0.000 0.278 119 E C -1.379 174.963 176.600 -0.431 0.000 0.972 119 E CA -1.153 55.003 56.400 -0.406 0.000 0.804 119 E CB 1.824 31.261 29.700 -0.439 0.000 1.110 119 E HN 0.513 nan 8.360 nan 0.000 0.394 120 Q N 2.767 122.391 119.800 -0.294 0.000 2.303 120 Q HA 0.220 4.561 4.340 0.001 0.000 0.257 120 Q C -1.726 174.216 176.000 -0.098 0.000 0.941 120 Q CA -0.161 55.565 55.803 -0.129 0.000 0.931 120 Q CB 0.389 29.145 28.738 0.031 0.000 1.215 120 Q HN 0.362 nan 8.270 nan 0.000 0.437 121 Y N 0.000 120.331 120.300 0.052 0.000 2.660 121 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 121 Y CA 0.000 58.119 58.100 0.031 0.000 1.940 121 Y CB 0.000 38.482 38.460 0.036 0.000 1.050 121 Y HN 0.000 nan 8.280 nan 0.000 0.758