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 3lky_1_A 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 0.000 174.512 174.600 -0.147 0.000 1.055 1 S CA 0.000 58.145 58.200 -0.092 0.000 1.107 1 S CB 0.000 63.148 63.200 -0.086 0.000 0.593 2 L N 1.923 123.066 121.223 -0.133 0.000 2.436 2 L HA 0.572 4.913 4.340 0.001 0.000 0.265 2 L C 0.526 177.224 176.870 -0.286 0.000 1.168 2 L CA 0.043 54.771 54.840 -0.187 0.000 0.815 2 L CB 1.279 43.304 42.059 -0.057 0.000 1.109 2 L HN 0.371 nan 8.230 nan 0.000 0.462 3 T N -0.509 113.739 114.554 -0.511 0.000 2.893 3 T HA 0.492 4.842 4.350 0.001 0.000 0.291 3 T C -1.030 173.271 174.700 -0.665 0.000 1.028 3 T CA -0.686 61.032 62.100 -0.636 0.000 0.995 3 T CB 1.403 69.777 68.868 -0.823 0.000 1.051 3 T HN 0.641 nan 8.240 nan 0.000 0.470 4 H N 0.045 118.781 119.070 -0.557 0.000 2.495 4 H HA 0.854 5.409 4.556 -0.001 0.000 0.348 4 H C -0.528 174.612 175.328 -0.313 0.000 1.113 4 H CA -1.082 54.558 56.048 -0.681 0.000 1.195 4 H CB 1.170 30.136 29.762 -1.327 0.000 1.521 4 H HN 0.454 nan 8.280 nan 0.000 0.509 5 R N 2.152 122.647 120.500 -0.007 0.000 2.621 5 R HA 0.352 4.692 4.340 0.001 0.000 0.284 5 R C -1.322 174.930 176.300 -0.080 0.000 0.998 5 R CA -0.990 55.073 56.100 -0.061 0.000 0.895 5 R CB 1.599 31.897 30.300 -0.002 0.000 1.195 5 R HN 0.791 nan 8.270 nan 0.000 0.450 6 K N 3.828 124.088 120.400 -0.233 0.000 2.138 6 K HA 0.403 4.723 4.320 0.001 0.000 0.263 6 K C -1.454 174.880 176.600 -0.443 0.000 0.965 6 K CA -0.377 55.822 56.287 -0.147 0.000 0.868 6 K CB 0.759 33.217 32.500 -0.070 0.000 1.083 6 K HN 0.395 nan 8.250 nan 0.000 0.443 7 F N 1.578 121.544 119.950 0.027 0.000 2.556 7 F HA 0.564 5.090 4.527 -0.001 0.000 0.314 7 F C 0.630 176.456 175.800 0.044 0.000 1.106 7 F CA -0.102 57.918 58.000 0.034 0.000 0.911 7 F CB 2.375 41.401 39.000 0.044 0.000 1.190 7 F HN 0.856 nan 8.300 nan 0.000 0.448 8 G N 0.992 109.908 108.800 0.193 0.000 2.466 8 G HA2 0.328 4.288 3.960 0.001 0.000 0.316 8 G HA3 0.328 4.288 3.960 0.001 0.000 0.316 8 G C -0.372 174.566 174.900 0.063 0.000 1.270 8 G CA -0.564 44.616 45.100 0.134 0.000 0.982 8 G HN 1.111 nan 8.290 nan 0.000 0.506 9 G N -1.527 107.300 108.800 0.045 0.000 2.531 9 G HA2 0.656 4.617 3.960 0.001 0.000 0.281 9 G HA3 0.656 4.617 3.960 0.001 0.000 0.281 9 G C 1.328 176.245 174.900 0.029 0.000 1.382 9 G CA 1.124 46.224 45.100 0.001 0.000 1.045 9 G HN 1.988 nan 8.290 nan 0.000 0.533 10 S N -1.505 114.206 115.700 0.017 0.000 2.556 10 S HA 0.320 4.790 4.470 0.001 0.000 0.216 10 S C 1.171 175.802 174.600 0.051 0.000 0.970 10 S CA 0.284 58.501 58.200 0.027 0.000 0.912 10 S CB 0.145 63.352 63.200 0.011 0.000 0.790 10 S HN 0.839 nan 8.310 nan 0.000 0.504 11 G N 0.283 109.132 108.800 0.083 0.000 2.588 11 G HA2 0.568 4.529 3.960 0.001 0.000 0.281 11 G HA3 0.568 4.529 3.960 0.001 0.000 0.281 11 G C 0.490 175.463 174.900 0.121 0.000 1.236 11 G CA -0.114 45.052 45.100 0.110 0.000 0.969 11 G HN 1.269 nan 8.290 nan 0.000 0.504 12 G N -1.489 107.378 108.800 0.113 0.000 2.796 12 G HA2 0.153 4.113 3.960 0.001 0.000 0.571 12 G HA3 0.153 4.113 3.960 0.001 0.000 0.571 12 G C -0.171 174.785 174.900 0.094 0.000 1.370 12 G CA -0.030 45.137 45.100 0.113 0.000 0.856 12 G HN 1.347 nan 8.290 nan 0.000 0.538 13 S N 2.548 118.311 115.700 0.106 0.000 2.475 13 S HA 0.749 5.220 4.470 0.001 0.000 0.298 13 S C -2.130 172.548 174.600 0.130 0.000 1.119 13 S CA -0.781 57.475 58.200 0.094 0.000 1.085 13 S CB 2.221 65.470 63.200 0.082 0.000 1.028 13 S HN 0.747 nan 8.310 nan 0.000 0.489 14 P HA 0.284 nan 4.420 nan 0.000 0.269 14 P C -0.773 176.583 177.300 0.094 0.000 1.209 14 P CA -0.184 62.925 63.100 0.015 0.000 0.776 14 P CB 0.265 31.945 31.700 -0.033 0.000 0.876 15 F N -1.127 118.791 119.950 -0.053 0.000 3.084 15 F HA 0.662 5.190 4.527 0.001 0.000 0.336 15 F C 0.384 176.092 175.800 -0.153 0.000 1.230 15 F CA -0.633 57.301 58.000 -0.111 0.000 0.993 15 F CB 0.306 39.192 39.000 -0.190 0.000 1.496 15 F HN 0.240 nan 8.300 nan 0.000 0.522 16 S N -1.291 114.466 115.700 0.095 0.000 2.817 16 S HA 0.714 5.185 4.470 0.001 0.000 0.262 16 S C 0.169 174.785 174.600 0.026 0.000 1.051 16 S CA 0.065 58.300 58.200 0.057 0.000 1.185 16 S CB 0.129 63.373 63.200 0.074 0.000 1.152 16 S HN 1.936 nan 8.310 nan 0.000 0.653 17 G N 0.670 109.480 108.800 0.016 0.000 2.324 17 G HA2 0.400 4.360 3.960 0.001 0.000 0.293 17 G HA3 0.400 4.360 3.960 0.001 0.000 0.293 17 G C -1.850 173.035 174.900 -0.025 0.000 1.297 17 G CA -0.911 44.183 45.100 -0.010 0.000 0.853 17 G HN 0.315 nan 8.290 nan 0.000 0.535 18 L N 1.858 123.033 121.223 -0.079 0.000 2.783 18 L HA 0.278 4.618 4.340 0.001 0.000 0.265 18 L C 1.586 178.358 176.870 -0.164 0.000 1.398 18 L CA 0.117 54.850 54.840 -0.178 0.000 0.802 18 L CB 1.075 42.899 42.059 -0.391 0.000 1.126 18 L HN 0.673 nan 8.230 nan 0.000 0.529 19 S N -1.766 113.968 115.700 0.057 0.000 2.456 19 S HA 0.124 4.595 4.470 0.001 0.000 0.224 19 S C 0.755 175.593 174.600 0.397 0.000 1.035 19 S CA 0.277 58.591 58.200 0.190 0.000 0.940 19 S CB 0.277 63.549 63.200 0.120 0.000 0.799 19 S HN 0.455 nan 8.310 nan 0.000 0.508 20 S N -0.031 115.876 115.700 0.345 0.000 2.537 20 S HA 0.758 5.228 4.470 0.001 0.000 0.270 20 S C -1.288 173.480 174.600 0.280 0.000 1.142 20 S CA -1.032 57.371 58.200 0.338 0.000 0.870 20 S CB 1.177 64.488 63.200 0.184 0.000 1.112 20 S HN 0.308 nan 8.310 nan 0.000 0.466 21 I N 1.319 122.029 120.570 0.233 0.000 2.619 21 I HA 0.805 4.975 4.170 0.001 0.000 0.292 21 I C -0.073 176.042 176.117 -0.004 0.000 1.100 21 I CA -0.812 60.540 61.300 0.088 0.000 1.043 21 I CB 2.093 40.105 38.000 0.020 0.000 1.239 21 I HN 1.060 nan 8.210 nan 0.000 0.420 22 A N 4.738 127.587 122.820 0.049 0.000 2.530 22 A HA 0.963 5.284 4.320 0.001 0.000 0.288 22 A C -1.143 176.532 177.584 0.151 0.000 1.172 22 A CA -0.623 51.491 52.037 0.127 0.000 0.733 22 A CB 2.093 21.152 19.000 0.099 0.000 1.320 22 A HN 0.678 nan 8.150 nan 0.000 0.419 23 V N -2.149 117.843 119.914 0.129 0.000 3.078 23 V HA 0.849 4.969 4.120 0.001 0.000 0.311 23 V C -0.560 175.527 176.094 -0.012 0.000 1.138 23 V CA -0.947 61.401 62.300 0.081 0.000 1.007 23 V CB 1.786 33.686 31.823 0.129 0.000 1.045 23 V HN 1.073 nan 8.190 nan 0.000 0.432 24 R N 1.812 122.330 120.500 0.029 0.000 2.295 24 R HA 0.795 5.135 4.340 0.001 0.000 0.324 24 R C -0.425 175.906 176.300 0.052 0.000 0.968 24 R CA 0.375 56.484 56.100 0.016 0.000 0.837 24 R CB 1.540 31.855 30.300 0.025 0.000 1.133 24 R HN 1.273 nan 8.270 nan 0.000 0.450 25 S N 1.762 117.485 115.700 0.038 0.000 2.579 25 S HA 0.794 5.265 4.470 0.001 0.000 0.272 25 S C -0.340 174.300 174.600 0.067 0.000 1.141 25 S CA -0.429 57.818 58.200 0.078 0.000 0.843 25 S CB 2.188 65.444 63.200 0.093 0.000 1.122 25 S HN 0.673 nan 8.310 nan 0.000 0.468 26 G N 0.678 109.520 108.800 0.071 0.000 3.341 26 G HA2 0.405 4.365 3.960 0.001 0.000 0.186 26 G HA3 0.405 4.365 3.960 0.001 0.000 0.186 26 G C 0.788 175.671 174.900 -0.028 0.000 1.430 26 G CA 0.389 45.504 45.100 0.025 0.000 0.961 26 G HN 1.188 nan 8.290 nan 0.000 0.767 27 S N -1.094 114.526 115.700 -0.133 0.000 2.496 27 S HA 0.330 4.801 4.470 0.001 0.000 0.224 27 S C 0.200 174.600 174.600 -0.332 0.000 0.996 27 S CA 0.311 58.349 58.200 -0.270 0.000 0.927 27 S CB -0.254 62.692 63.200 -0.423 0.000 0.774 27 S HN 0.272 nan 8.310 nan 0.000 0.524 28 Y N 0.235 120.525 120.300 -0.016 0.000 2.650 28 Y HA 0.563 5.114 4.550 0.000 0.000 0.331 28 Y C -0.107 175.814 175.900 0.036 0.000 1.082 28 Y CA -1.509 56.569 58.100 -0.035 0.000 1.171 28 Y CB 0.715 39.020 38.460 -0.258 0.000 1.326 28 Y HN -0.049 nan 8.280 nan 0.000 0.513 29 L N 1.906 123.284 121.223 0.258 0.000 2.312 29 L HA 0.168 4.509 4.340 0.001 0.000 0.287 29 L C -0.091 176.919 176.870 0.234 0.000 1.091 29 L CA 0.180 55.149 54.840 0.215 0.000 0.846 29 L CB 0.160 42.345 42.059 0.210 0.000 1.219 29 L HN 0.753 nan 8.230 nan 0.000 0.439 30 D N 2.733 123.279 120.400 0.244 0.000 2.117 30 D HA 0.007 4.647 4.640 0.001 0.000 0.197 30 D C 0.376 176.786 176.300 0.184 0.000 0.987 30 D CA 1.249 55.413 54.000 0.273 0.000 0.829 30 D CB 0.244 41.173 40.800 0.216 0.000 0.961 30 D HN 0.557 nan 8.370 nan 0.000 0.460 31 A N -0.512 122.400 122.820 0.154 0.000 2.589 31 A HA 0.568 4.889 4.320 0.001 0.000 0.296 31 A C -1.571 176.093 177.584 0.132 0.000 1.062 31 A CA -0.671 51.447 52.037 0.135 0.000 0.686 31 A CB 1.063 20.152 19.000 0.149 0.000 1.282 31 A HN 0.120 nan 8.150 nan 0.000 0.404 32 I N 2.172 122.818 120.570 0.127 0.000 2.437 32 I HA 0.554 4.724 4.170 0.001 0.000 0.298 32 I C -1.141 175.043 176.117 0.111 0.000 0.984 32 I CA -1.089 60.299 61.300 0.146 0.000 1.214 32 I CB 0.871 38.990 38.000 0.199 0.000 1.365 32 I HN 0.467 nan 8.210 nan 0.000 0.469 33 I N 8.694 129.330 120.570 0.109 0.000 2.355 33 I HA 0.390 4.560 4.170 0.001 0.000 0.288 33 I C -0.327 175.856 176.117 0.110 0.000 0.999 33 I CA -0.424 60.922 61.300 0.077 0.000 1.163 33 I CB 0.963 38.999 38.000 0.059 0.000 1.316 33 I HN 0.429 nan 8.210 nan 0.000 0.454 34 I N 5.533 126.184 120.570 0.135 0.000 2.382 34 I HA 0.286 4.457 4.170 0.001 0.000 0.286 34 I C -0.279 175.911 176.117 0.122 0.000 1.002 34 I CA -0.446 60.947 61.300 0.154 0.000 1.135 34 I CB 1.226 39.345 38.000 0.199 0.000 1.288 34 I HN 0.467 nan 8.210 nan 0.000 0.448 35 D N 5.272 125.739 120.400 0.111 0.000 2.751 35 D HA -0.202 4.439 4.640 0.001 0.000 0.233 35 D C 1.149 177.486 176.300 0.063 0.000 1.149 35 D CA 1.722 55.776 54.000 0.089 0.000 0.682 35 D CB -1.090 39.758 40.800 0.079 0.000 1.068 35 D HN 1.134 nan 8.370 nan 0.000 0.429 36 G N -2.478 106.356 108.800 0.056 0.000 2.179 36 G HA2 -0.304 3.656 3.960 0.001 0.000 0.260 36 G HA3 -0.304 3.656 3.960 0.001 0.000 0.260 36 G C 0.340 175.245 174.900 0.007 0.000 0.977 36 G CA 0.255 45.374 45.100 0.032 0.000 0.641 36 G HN 0.679 nan 8.290 nan 0.000 0.533 37 V N 3.887 123.793 119.914 -0.014 0.000 2.370 37 V HA 0.528 4.648 4.120 0.001 0.000 0.279 37 V C 0.775 176.689 176.094 -0.300 0.000 1.029 37 V CA -0.808 61.422 62.300 -0.117 0.000 0.870 37 V CB 1.279 33.034 31.823 -0.114 0.000 0.984 37 V HN 0.556 nan 8.190 nan 0.000 0.451 38 H N 4.533 123.355 119.070 -0.413 0.000 2.551 38 H HA 0.427 4.983 4.556 0.001 0.000 0.358 38 H C -1.171 173.652 175.328 -0.842 0.000 1.151 38 H CA -0.488 55.294 56.048 -0.443 0.000 1.374 38 H CB 0.952 30.575 29.762 -0.231 0.000 1.473 38 H HN 0.696 nan 8.280 nan 0.000 0.574 39 H N 1.743 120.528 119.070 -0.475 0.000 3.092 39 H HA 0.425 4.981 4.556 0.001 0.000 0.308 39 H C 0.515 175.649 175.328 -0.324 0.000 1.047 39 H CA 0.077 55.701 56.048 -0.707 0.000 1.466 39 H CB 1.117 30.021 29.762 -1.430 0.000 1.597 39 H HN 1.125 nan 8.280 nan 0.000 0.512 40 G N 1.592 110.305 108.800 -0.145 0.000 2.250 40 G HA2 0.133 4.094 3.960 0.001 0.000 0.252 40 G HA3 0.133 4.094 3.960 0.001 0.000 0.252 40 G C -0.326 174.642 174.900 0.113 0.000 1.325 40 G CA -0.369 44.751 45.100 0.034 0.000 1.091 40 G HN 0.748 nan 8.290 nan 0.000 0.476 41 G N -1.586 107.260 108.800 0.076 0.000 2.642 41 G HA2 0.548 4.508 3.960 0.001 0.000 0.291 41 G HA3 0.548 4.508 3.960 0.001 0.000 0.291 41 G C 0.753 175.656 174.900 0.006 0.000 1.345 41 G CA 1.008 46.118 45.100 0.016 0.000 1.043 41 G HN 1.283 nan 8.290 nan 0.000 0.528 42 S N -1.051 114.615 115.700 -0.056 0.000 2.539 42 S HA 0.279 4.750 4.470 0.001 0.000 0.221 42 S C 1.139 175.711 174.600 -0.045 0.000 0.987 42 S CA 0.132 58.279 58.200 -0.087 0.000 0.929 42 S CB 0.268 63.401 63.200 -0.112 0.000 0.832 42 S HN 0.859 nan 8.310 nan 0.000 0.492 43 G N 0.506 109.296 108.800 -0.017 0.000 2.572 43 G HA2 0.539 4.500 3.960 0.001 0.000 0.261 43 G HA3 0.539 4.500 3.960 0.001 0.000 0.261 43 G C 0.389 175.319 174.900 0.050 0.000 1.197 43 G CA 0.206 45.318 45.100 0.021 0.000 0.870 43 G HN 0.650 nan 8.290 nan 0.000 0.548 44 G N -0.116 108.715 108.800 0.051 0.000 2.757 44 G HA2 -0.052 3.909 3.960 0.001 0.000 0.638 44 G HA3 -0.052 3.909 3.960 0.001 0.000 0.638 44 G C -0.487 174.423 174.900 0.017 0.000 1.344 44 G CA -0.026 45.103 45.100 0.048 0.000 0.855 44 G HN 1.092 nan 8.290 nan 0.000 0.537 45 N N -1.061 117.645 118.700 0.011 0.000 2.400 45 N HA 0.583 5.323 4.740 0.001 0.000 0.288 45 N C -0.163 175.328 175.510 -0.031 0.000 1.024 45 N CA -0.723 52.323 53.050 -0.007 0.000 0.894 45 N CB 1.409 39.897 38.487 0.001 0.000 1.173 45 N HN 0.851 nan 8.380 nan 0.000 0.487 46 L N 3.360 124.562 121.223 -0.035 0.000 2.433 46 L HA 0.298 4.638 4.340 0.001 0.000 0.275 46 L C 0.251 177.079 176.870 -0.070 0.000 1.128 46 L CA 0.152 54.964 54.840 -0.048 0.000 0.875 46 L CB -0.330 41.709 42.059 -0.034 0.000 1.171 46 L HN 0.702 nan 8.230 nan 0.000 0.463 47 S N 6.019 121.630 115.700 -0.149 0.000 2.593 47 S HA 0.528 4.999 4.470 0.001 0.000 0.269 47 S C -2.292 172.285 174.600 -0.038 0.000 1.334 47 S CA -1.057 57.018 58.200 -0.209 0.000 1.015 47 S CB 0.099 62.923 63.200 -0.627 0.000 0.912 47 S HN 0.605 nan 8.310 nan 0.000 0.541 48 P HA 0.188 nan 4.420 nan 0.000 0.269 48 P C -0.415 176.984 177.300 0.165 0.000 1.217 48 P CA -0.192 62.961 63.100 0.088 0.000 0.783 48 P CB -0.037 31.725 31.700 0.103 0.000 0.898 49 T N 2.212 116.842 114.554 0.127 0.000 2.832 49 T HA 0.248 4.599 4.350 0.001 0.000 0.296 49 T C -0.290 174.508 174.700 0.163 0.000 0.968 49 T CA 0.134 62.319 62.100 0.141 0.000 1.107 49 T CB -0.266 68.651 68.868 0.082 0.000 0.916 49 T HN 0.173 nan 8.240 nan 0.000 0.517 50 F N 3.462 123.434 119.950 0.036 0.000 2.404 50 F HA 0.377 4.904 4.527 -0.000 0.000 0.358 50 F C 0.273 176.004 175.800 -0.114 0.000 1.120 50 F CA -0.518 57.452 58.000 -0.050 0.000 1.144 50 F CB 0.643 39.557 39.000 -0.143 0.000 1.133 50 F HN 0.382 nan 8.300 nan 0.000 0.495 51 T N 7.348 121.681 114.554 -0.369 0.000 2.758 51 T HA 0.364 4.714 4.350 0.001 0.000 0.285 51 T C -0.522 174.022 174.700 -0.259 0.000 0.981 51 T CA -0.207 61.809 62.100 -0.141 0.000 0.965 51 T CB 0.197 69.018 68.868 -0.077 0.000 0.927 51 T HN 0.255 nan 8.240 nan 0.000 0.448 52 F N 2.007 122.014 119.950 0.094 0.000 2.484 52 F HA 0.465 4.994 4.527 0.003 0.000 0.360 52 F C 1.495 177.327 175.800 0.053 0.000 1.101 52 F CA -0.102 57.992 58.000 0.156 0.000 1.251 52 F CB 0.496 39.617 39.000 0.202 0.000 1.132 52 F HN 0.641 nan 8.300 nan 0.000 0.570 53 G N 0.942 109.860 108.800 0.197 0.000 2.616 53 G HA2 0.241 4.202 3.960 0.001 0.000 0.268 53 G HA3 0.241 4.202 3.960 0.001 0.000 0.268 53 G C -0.415 174.578 174.900 0.155 0.000 1.213 53 G CA -0.690 44.483 45.100 0.122 0.000 0.926 53 G HN 0.620 nan 8.290 nan 0.000 0.523 54 S N -0.786 114.976 115.700 0.102 0.000 2.544 54 S HA 0.382 4.853 4.470 0.001 0.000 0.290 54 S C 1.561 176.225 174.600 0.106 0.000 1.276 54 S CA 1.132 59.388 58.200 0.094 0.000 1.075 54 S CB -0.263 62.976 63.200 0.065 0.000 0.849 54 S HN 2.166 nan 8.310 nan 0.000 0.494 55 G N 3.264 112.138 108.800 0.125 0.000 2.155 55 G HA2 -0.249 3.711 3.960 0.001 0.000 0.257 55 G HA3 -0.249 3.711 3.960 0.001 0.000 0.257 55 G C -0.113 174.896 174.900 0.182 0.000 0.983 55 G CA 0.530 45.721 45.100 0.153 0.000 0.676 55 G HN 0.767 nan 8.290 nan 0.000 0.528 56 E N -0.109 120.210 120.200 0.198 0.000 2.216 56 E HA 0.666 5.016 4.350 0.001 0.000 0.279 56 E C -0.104 176.672 176.600 0.294 0.000 0.997 56 E CA -1.154 55.366 56.400 0.200 0.000 0.817 56 E CB 0.663 30.555 29.700 0.320 0.000 1.096 56 E HN 0.605 nan 8.360 nan 0.000 0.393 57 Y N 0.938 121.374 120.300 0.227 0.000 2.625 57 Y HA 0.470 5.024 4.550 0.006 0.000 0.338 57 Y C -0.928 175.058 175.900 0.144 0.000 1.123 57 Y CA -1.358 56.777 58.100 0.058 0.000 1.046 57 Y CB 0.383 38.834 38.460 -0.016 0.000 1.299 57 Y HN 0.294 nan 8.280 nan 0.000 0.464 58 I N 2.699 123.396 120.570 0.212 0.000 2.533 58 I HA 0.101 4.271 4.170 0.001 0.000 0.284 58 I C 0.749 177.011 176.117 0.241 0.000 1.109 58 I CA 0.588 61.942 61.300 0.089 0.000 1.412 58 I CB 1.199 39.080 38.000 -0.198 0.000 1.396 58 I HN 0.872 nan 8.210 nan 0.000 0.543 59 S N 3.953 119.765 115.700 0.186 0.000 2.524 59 S HA 0.259 4.729 4.470 0.001 0.000 0.222 59 S C 0.463 175.147 174.600 0.140 0.000 1.040 59 S CA -0.335 57.998 58.200 0.222 0.000 0.915 59 S CB 0.313 63.623 63.200 0.184 0.000 0.831 59 S HN 0.671 nan 8.310 nan 0.000 0.492 60 N N 0.734 119.500 118.700 0.110 0.000 2.324 60 N HA 0.532 5.273 4.740 0.001 0.000 0.285 60 N C -1.767 173.796 175.510 0.089 0.000 1.076 60 N CA -0.126 52.970 53.050 0.077 0.000 0.864 60 N CB 2.056 40.589 38.487 0.077 0.000 1.632 60 N HN 0.236 nan 8.380 nan 0.000 0.478 61 M N 1.094 120.713 119.600 0.032 0.000 2.322 61 M HA 0.290 4.770 4.480 0.001 0.000 0.286 61 M C -1.146 175.140 176.300 -0.023 0.000 1.111 61 M CA -0.496 54.826 55.300 0.037 0.000 0.941 61 M CB 2.646 35.216 32.600 -0.050 0.000 1.671 61 M HN 0.216 nan 8.290 nan 0.000 0.470 62 T N 3.984 118.538 114.554 -0.001 0.000 2.792 62 T HA 0.700 5.050 4.350 0.001 0.000 0.280 62 T C -0.515 174.158 174.700 -0.044 0.000 0.990 62 T CA -0.409 61.675 62.100 -0.025 0.000 0.960 62 T CB 1.043 69.911 68.868 -0.000 0.000 0.939 62 T HN 0.456 nan 8.240 nan 0.000 0.439 63 I N 3.387 123.897 120.570 -0.100 0.000 2.406 63 I HA 0.431 4.602 4.170 0.001 0.000 0.290 63 I C 0.250 176.372 176.117 0.008 0.000 0.999 63 I CA -0.879 60.362 61.300 -0.099 0.000 1.124 63 I CB 1.667 39.452 38.000 -0.358 0.000 1.289 63 I HN 0.310 nan 8.210 nan 0.000 0.441 64 R N 4.453 124.980 120.500 0.045 0.000 2.312 64 R HA 0.667 5.007 4.340 0.001 0.000 0.311 64 R C -0.587 175.775 176.300 0.103 0.000 1.004 64 R CA -0.454 55.690 56.100 0.073 0.000 0.902 64 R CB 1.798 32.134 30.300 0.060 0.000 1.073 64 R HN 0.781 nan 8.270 nan 0.000 0.457 65 S N 0.073 115.841 115.700 0.112 0.000 2.570 65 S HA 0.737 5.207 4.470 0.001 0.000 0.270 65 S C -0.308 174.338 174.600 0.076 0.000 1.149 65 S CA -0.556 57.716 58.200 0.119 0.000 0.837 65 S CB 2.256 65.552 63.200 0.159 0.000 1.124 65 S HN 0.660 nan 8.310 nan 0.000 0.465 66 G N 0.446 109.267 108.800 0.035 0.000 3.324 66 G HA2 0.366 4.327 3.960 0.001 0.000 0.188 66 G HA3 0.366 4.327 3.960 0.001 0.000 0.188 66 G C -0.158 174.671 174.900 -0.119 0.000 1.384 66 G CA -0.059 45.019 45.100 -0.036 0.000 0.841 66 G HN 0.592 nan 8.290 nan 0.000 0.758 67 D N -0.347 119.872 120.400 -0.301 0.000 2.149 67 D HA 0.038 4.679 4.640 0.001 0.000 0.198 67 D C 0.037 176.054 176.300 -0.471 0.000 0.990 67 D CA 1.256 54.952 54.000 -0.506 0.000 0.839 67 D CB 0.005 40.225 40.800 -0.966 0.000 0.948 67 D HN 0.189 nan 8.370 nan 0.000 0.460 68 Y N -0.577 119.689 120.300 -0.056 0.000 2.630 68 Y HA 0.356 4.906 4.550 0.000 0.000 0.337 68 Y C 0.512 176.434 175.900 0.038 0.000 1.051 68 Y CA -1.642 56.429 58.100 -0.048 0.000 1.121 68 Y CB 0.766 39.066 38.460 -0.267 0.000 1.299 68 Y HN -0.290 nan 8.280 nan 0.000 0.498 69 I N 2.566 123.295 120.570 0.265 0.000 2.587 69 I HA -0.005 4.165 4.170 0.001 0.000 0.284 69 I C 0.334 176.596 176.117 0.241 0.000 1.134 69 I CA 0.219 61.651 61.300 0.219 0.000 1.410 69 I CB 0.371 38.495 38.000 0.206 0.000 1.392 69 I HN 0.697 nan 8.210 nan 0.000 0.545 70 D N 3.897 124.424 120.400 0.213 0.000 2.324 70 D HA 0.043 4.683 4.640 0.001 0.000 0.212 70 D C 0.658 177.048 176.300 0.149 0.000 0.984 70 D CA 0.926 55.057 54.000 0.219 0.000 0.885 70 D CB 0.536 41.444 40.800 0.180 0.000 0.996 70 D HN 0.506 nan 8.370 nan 0.000 0.505 71 N N 0.090 118.866 118.700 0.127 0.000 2.446 71 N HA 0.207 4.948 4.740 0.001 0.000 0.272 71 N C -2.009 173.566 175.510 0.107 0.000 1.127 71 N CA -0.382 52.730 53.050 0.104 0.000 0.896 71 N CB 2.366 40.886 38.487 0.056 0.000 1.658 71 N HN -0.135 nan 8.380 nan 0.000 0.483 72 I N 1.480 122.135 120.570 0.141 0.000 2.647 72 I HA 0.502 4.672 4.170 0.001 0.000 0.295 72 I C -1.059 175.144 176.117 0.144 0.000 1.078 72 I CA -0.262 61.138 61.300 0.167 0.000 1.048 72 I CB 1.888 40.046 38.000 0.262 0.000 1.239 72 I HN 0.551 nan 8.210 nan 0.000 0.421 73 S N 6.906 122.675 115.700 0.116 0.000 2.546 73 S HA 0.861 5.332 4.470 0.001 0.000 0.274 73 S C -1.226 173.472 174.600 0.164 0.000 1.121 73 S CA -0.434 57.793 58.200 0.045 0.000 0.887 73 S CB 1.464 64.641 63.200 -0.037 0.000 1.094 73 S HN 0.483 nan 8.310 nan 0.000 0.474 74 F N 0.970 120.970 119.950 0.084 0.000 2.662 74 F HA 0.842 5.370 4.527 0.003 0.000 0.312 74 F C -0.926 174.867 175.800 -0.013 0.000 1.113 74 F CA -0.905 57.107 58.000 0.021 0.000 0.951 74 F CB 1.198 40.200 39.000 0.005 0.000 1.344 74 F HN 0.595 nan 8.300 nan 0.000 0.462 75 E N 0.711 121.116 120.200 0.342 0.000 2.317 75 E HA 0.538 4.889 4.350 0.001 0.000 0.270 75 E C -1.171 175.578 176.600 0.248 0.000 0.885 75 E CA -0.878 55.654 56.400 0.220 0.000 0.760 75 E CB 2.340 32.106 29.700 0.110 0.000 1.227 75 E HN 0.949 nan 8.360 nan 0.000 0.434 76 T N 0.240 114.916 114.554 0.203 0.000 2.912 76 T HA 0.161 4.512 4.350 0.001 0.000 0.280 76 T C 1.261 175.962 174.700 0.002 0.000 0.989 76 T CA -0.418 61.761 62.100 0.133 0.000 0.995 76 T CB 0.882 69.881 68.868 0.218 0.000 1.077 76 T HN 0.610 nan 8.240 nan 0.000 0.531 77 N N 1.001 119.576 118.700 -0.208 0.000 2.272 77 N HA -0.142 4.599 4.740 0.001 0.000 0.185 77 N C 1.374 176.814 175.510 -0.117 0.000 1.014 77 N CA 1.253 54.143 53.050 -0.267 0.000 0.870 77 N CB -0.606 37.445 38.487 -0.727 0.000 0.975 77 N HN 0.717 nan 8.380 nan 0.000 0.433 78 M N -0.847 118.718 119.600 -0.058 0.000 2.495 78 M HA 0.213 4.694 4.480 0.001 0.000 0.237 78 M C 0.913 177.234 176.300 0.035 0.000 1.131 78 M CA 0.503 55.803 55.300 0.001 0.000 1.032 78 M CB 0.311 32.928 32.600 0.028 0.000 1.513 78 M HN 0.382 nan 8.290 nan 0.000 0.488 79 G N 1.373 110.201 108.800 0.047 0.000 2.176 79 G HA2 -0.224 3.737 3.960 0.001 0.000 0.253 79 G HA3 -0.224 3.737 3.960 0.001 0.000 0.253 79 G C 0.105 175.054 174.900 0.082 0.000 0.979 79 G CA -0.262 44.871 45.100 0.055 0.000 0.641 79 G HN 0.428 nan 8.290 nan 0.000 0.530 80 R N 0.070 120.653 120.500 0.138 0.000 2.531 80 R HA 0.647 4.987 4.340 0.001 0.000 0.273 80 R C 0.445 176.851 176.300 0.177 0.000 1.070 80 R CA -0.174 56.046 56.100 0.200 0.000 1.112 80 R CB 0.725 31.226 30.300 0.336 0.000 1.049 80 R HN 0.261 nan 8.270 nan 0.000 0.508 81 R N 1.157 121.734 120.500 0.128 0.000 2.740 81 R HA 0.406 4.746 4.340 0.001 0.000 0.282 81 R C -1.332 174.895 176.300 -0.122 0.000 0.969 81 R CA -0.755 55.321 56.100 -0.041 0.000 0.918 81 R CB 1.756 32.023 30.300 -0.054 0.000 1.175 81 R HN 0.419 nan 8.270 nan 0.000 0.464 82 F N 0.975 120.512 119.950 -0.688 0.000 2.547 82 F HA 0.556 5.084 4.527 0.002 0.000 0.316 82 F C 0.313 175.806 175.800 -0.511 0.000 1.121 82 F CA 0.455 58.021 58.000 -0.723 0.000 0.911 82 F CB 1.699 39.698 39.000 -1.669 0.000 1.179 82 F HN 0.784 nan 8.300 nan 0.000 0.443 83 G N 4.850 113.052 108.800 -0.996 0.000 2.681 83 G HA2 -0.152 3.808 3.960 0.001 0.000 0.220 83 G HA3 -0.152 3.808 3.960 0.001 0.000 0.220 83 G C -2.980 171.551 174.900 -0.615 0.000 1.353 83 G CA -0.850 43.645 45.100 -1.008 0.000 0.872 83 G HN 0.627 nan 8.290 nan 0.000 0.557 84 P HA 0.519 nan 4.420 nan 0.000 0.269 84 P C -0.932 176.035 177.300 -0.554 0.000 1.209 84 P CA 0.199 63.072 63.100 -0.378 0.000 0.776 84 P CB 0.232 31.808 31.700 -0.207 0.000 0.876 85 Y N 0.876 121.071 120.300 -0.175 0.000 2.442 85 Y HA 0.630 5.180 4.550 0.000 0.000 0.344 85 Y C 0.996 176.872 175.900 -0.040 0.000 0.976 85 Y CA 0.249 58.272 58.100 -0.128 0.000 1.040 85 Y CB 2.250 40.618 38.460 -0.154 0.000 1.228 85 Y HN 0.816 nan 8.280 nan 0.000 0.451 86 G N 0.738 109.621 108.800 0.139 0.000 2.306 86 G HA2 0.335 4.295 3.960 0.001 0.000 0.262 86 G HA3 0.335 4.295 3.960 0.001 0.000 0.262 86 G C -0.420 174.492 174.900 0.019 0.000 1.263 86 G CA -0.429 44.723 45.100 0.086 0.000 1.088 86 G HN 1.031 nan 8.290 nan 0.000 0.489 87 G N -1.854 106.945 108.800 -0.002 0.000 2.795 87 G HA2 0.593 4.553 3.960 0.001 0.000 0.267 87 G HA3 0.593 4.553 3.960 0.001 0.000 0.267 87 G C 0.673 175.561 174.900 -0.020 0.000 1.362 87 G CA 0.965 46.038 45.100 -0.044 0.000 1.048 87 G HN 1.399 nan 8.290 nan 0.000 0.547 88 S N -0.810 114.873 115.700 -0.029 0.000 2.578 88 S HA 0.314 4.784 4.470 0.001 0.000 0.231 88 S C 1.136 175.738 174.600 0.002 0.000 0.994 88 S CA 0.029 58.221 58.200 -0.013 0.000 0.956 88 S CB 0.484 63.672 63.200 -0.020 0.000 0.870 88 S HN 0.859 nan 8.310 nan 0.000 0.494 89 G N 0.879 109.686 108.800 0.011 0.000 2.516 89 G HA2 0.535 4.496 3.960 0.001 0.000 0.276 89 G HA3 0.535 4.496 3.960 0.001 0.000 0.276 89 G C 0.697 175.628 174.900 0.051 0.000 1.390 89 G CA 0.100 45.221 45.100 0.034 0.000 1.050 89 G HN 0.684 nan 8.290 nan 0.000 0.519 90 G N -1.330 107.502 108.800 0.053 0.000 2.569 90 G HA2 0.043 4.004 3.960 0.001 0.000 0.259 90 G HA3 0.043 4.004 3.960 0.001 0.000 0.259 90 G C 0.063 174.988 174.900 0.042 0.000 1.263 90 G CA 0.355 45.485 45.100 0.051 0.000 0.928 90 G HN 1.599 nan 8.290 nan 0.000 0.572 91 S N -0.470 115.260 115.700 0.051 0.000 2.542 91 S HA 0.794 5.265 4.470 0.001 0.000 0.293 91 S C 0.325 174.965 174.600 0.067 0.000 1.089 91 S CA 0.255 58.484 58.200 0.050 0.000 0.961 91 S CB 1.861 65.089 63.200 0.047 0.000 1.062 91 S HN 1.894 nan 8.310 nan 0.000 0.483 92 A N 2.943 125.798 122.820 0.058 0.000 2.309 92 A HA 0.700 5.020 4.320 0.001 0.000 0.298 92 A C -0.213 177.423 177.584 0.088 0.000 1.165 92 A CA -0.580 51.495 52.037 0.063 0.000 0.821 92 A CB 0.197 19.221 19.000 0.039 0.000 1.102 92 A HN 0.757 nan 8.150 nan 0.000 0.500 93 N N 0.548 119.321 118.700 0.122 0.000 2.225 93 N HA 0.523 5.263 4.740 0.001 0.000 0.298 93 N C -1.374 174.208 175.510 0.120 0.000 1.076 93 N CA -0.264 52.891 53.050 0.175 0.000 0.792 93 N CB 2.440 41.147 38.487 0.366 0.000 1.498 93 N HN 0.556 nan 8.380 nan 0.000 0.474 94 T N 1.401 116.017 114.554 0.103 0.000 2.841 94 T HA 0.470 4.821 4.350 0.001 0.000 0.283 94 T C 0.048 174.772 174.700 0.041 0.000 1.000 94 T CA -0.499 61.626 62.100 0.042 0.000 0.977 94 T CB 1.276 70.161 68.868 0.029 0.000 0.979 94 T HN 0.160 nan 8.240 nan 0.000 0.446 95 L N 2.756 123.962 121.223 -0.028 0.000 2.275 95 L HA 0.561 4.901 4.340 0.001 0.000 0.288 95 L C 0.158 176.996 176.870 -0.053 0.000 1.046 95 L CA -0.421 54.358 54.840 -0.101 0.000 0.805 95 L CB 1.220 43.114 42.059 -0.274 0.000 1.193 95 L HN 0.581 nan 8.230 nan 0.000 0.426 96 S N 2.603 118.293 115.700 -0.018 0.000 2.521 96 S HA 0.371 4.842 4.470 0.001 0.000 0.295 96 S C -0.235 174.406 174.600 0.069 0.000 1.098 96 S CA -0.754 57.466 58.200 0.032 0.000 0.999 96 S CB 1.483 64.707 63.200 0.041 0.000 1.034 96 S HN 0.746 nan 8.310 nan 0.000 0.483 97 N N 0.391 119.159 118.700 0.112 0.000 2.727 97 N HA -0.136 4.605 4.740 0.001 0.000 0.251 97 N C -0.297 175.368 175.510 0.258 0.000 1.040 97 N CA 0.959 54.124 53.050 0.192 0.000 0.712 97 N CB -1.682 36.910 38.487 0.176 0.000 0.912 97 N HN 0.596 nan 8.380 nan 0.000 0.545 98 V N -2.832 117.218 119.914 0.226 0.000 3.204 98 V HA 0.718 4.839 4.120 0.001 0.000 0.316 98 V C 0.319 176.614 176.094 0.335 0.000 1.160 98 V CA -0.884 61.536 62.300 0.200 0.000 1.044 98 V CB 2.700 34.549 31.823 0.043 0.000 1.136 98 V HN 0.225 nan 8.190 nan 0.000 0.455 99 K N 1.138 121.663 120.400 0.209 0.000 2.604 99 K HA 0.623 4.943 4.320 0.001 0.000 0.247 99 K C -1.583 175.043 176.600 0.045 0.000 0.956 99 K CA -0.555 55.761 56.287 0.048 0.000 0.896 99 K CB 1.817 34.169 32.500 -0.246 0.000 1.131 99 K HN 0.697 nan 8.250 nan 0.000 0.440 100 V N 6.333 126.300 119.914 0.089 0.000 2.508 100 V HA 0.078 4.198 4.120 0.001 0.000 0.281 100 V C 1.112 177.201 176.094 -0.008 0.000 1.041 100 V CA -0.314 62.028 62.300 0.070 0.000 1.016 100 V CB 1.040 32.869 31.823 0.009 0.000 0.984 100 V HN 0.800 nan 8.190 nan 0.000 0.478 101 I N 2.718 123.303 120.570 0.026 0.000 3.339 101 I HA 0.216 4.386 4.170 0.001 0.000 0.285 101 I C 0.594 176.691 176.117 -0.035 0.000 1.201 101 I CA 0.721 62.007 61.300 -0.024 0.000 1.434 101 I CB 0.018 38.020 38.000 0.003 0.000 1.152 101 I HN 0.745 nan 8.210 nan 0.000 0.443 102 Q N 0.499 120.314 119.800 0.026 0.000 2.386 102 Q HA 0.534 4.874 4.340 0.001 0.000 0.274 102 Q C -1.840 174.207 176.000 0.079 0.000 1.011 102 Q CA -0.159 55.634 55.803 -0.017 0.000 0.867 102 Q CB 2.232 30.878 28.738 -0.154 0.000 1.409 102 Q HN 0.158 nan 8.270 nan 0.000 0.395 103 I N 3.585 124.178 120.570 0.039 0.000 2.410 103 I HA 0.523 4.694 4.170 0.001 0.000 0.286 103 I C -0.479 175.651 176.117 0.022 0.000 1.009 103 I CA -0.879 60.470 61.300 0.082 0.000 1.111 103 I CB 1.586 39.638 38.000 0.086 0.000 1.262 103 I HN 0.550 nan 8.210 nan 0.000 0.443 104 N N 3.453 122.121 118.700 -0.053 0.000 2.741 104 N HA 0.876 5.616 4.740 0.001 0.000 0.310 104 N C -0.033 175.060 175.510 -0.695 0.000 1.295 104 N CA -0.533 52.276 53.050 -0.401 0.000 0.893 104 N CB 2.053 40.399 38.487 -0.235 0.000 1.247 104 N HN 0.794 nan 8.380 nan 0.000 0.596 105 G N -1.221 106.765 108.800 -1.356 0.000 2.335 105 G HA2 0.431 4.391 3.960 0.001 0.000 0.291 105 G HA3 0.431 4.391 3.960 0.001 0.000 0.291 105 G C -1.851 172.640 174.900 -0.682 0.000 1.261 105 G CA -0.313 44.278 45.100 -0.849 0.000 0.871 105 G HN 0.782 nan 8.290 nan 0.000 0.491 106 S N -1.303 114.377 115.700 -0.035 0.000 2.540 106 S HA 0.967 5.437 4.470 0.001 0.000 0.275 106 S C -0.464 174.345 174.600 0.348 0.000 1.123 106 S CA 0.288 58.593 58.200 0.174 0.000 0.907 106 S CB 1.818 65.070 63.200 0.087 0.000 1.081 106 S HN 2.469 nan 8.310 nan 0.000 0.476 107 A N 1.096 124.108 122.820 0.319 0.000 2.587 107 A HA 1.003 5.323 4.320 0.001 0.000 0.293 107 A C 0.143 177.803 177.584 0.126 0.000 1.087 107 A CA -0.331 51.843 52.037 0.228 0.000 0.692 107 A CB 1.138 20.251 19.000 0.187 0.000 1.291 107 A HN 1.697 nan 8.150 nan 0.000 0.407 108 G N -0.629 108.213 108.800 0.070 0.000 3.420 108 G HA2 0.428 4.388 3.960 0.001 0.000 0.183 108 G HA3 0.428 4.388 3.960 0.001 0.000 0.183 108 G C -0.261 174.600 174.900 -0.064 0.000 1.315 108 G CA 0.543 45.648 45.100 0.008 0.000 0.958 108 G HN 0.450 nan 8.290 nan 0.000 0.745 109 D N -0.335 119.957 120.400 -0.180 0.000 2.269 109 D HA 0.153 4.794 4.640 0.001 0.000 0.208 109 D C -0.094 175.908 176.300 -0.496 0.000 0.963 109 D CA 1.023 54.805 54.000 -0.363 0.000 0.864 109 D CB 0.177 40.639 40.800 -0.564 0.000 0.936 109 D HN 0.199 nan 8.370 nan 0.000 0.505 110 Y N -0.821 119.366 120.300 -0.189 0.000 2.662 110 Y HA 0.398 4.948 4.550 0.000 0.000 0.335 110 Y C -0.267 175.596 175.900 -0.061 0.000 1.066 110 Y CA -1.458 56.508 58.100 -0.224 0.000 1.116 110 Y CB 0.718 38.777 38.460 -0.669 0.000 1.308 110 Y HN -0.331 nan 8.280 nan 0.000 0.502 111 L N 1.937 123.287 121.223 0.211 0.000 2.363 111 L HA 0.296 4.636 4.340 0.001 0.000 0.286 111 L C -0.016 177.022 176.870 0.281 0.000 1.106 111 L CA 0.196 55.180 54.840 0.240 0.000 0.859 111 L CB -0.292 41.911 42.059 0.241 0.000 1.223 111 L HN 0.627 nan 8.230 nan 0.000 0.446 112 D N 1.087 121.667 120.400 0.299 0.000 2.103 112 D HA -0.022 4.619 4.640 0.001 0.000 0.199 112 D C 0.263 176.712 176.300 0.249 0.000 0.978 112 D CA 1.628 55.829 54.000 0.335 0.000 0.829 112 D CB 0.218 41.184 40.800 0.276 0.000 0.981 112 D HN 0.638 nan 8.370 nan 0.000 0.464 113 S N -1.135 114.700 115.700 0.225 0.000 2.570 113 S HA 0.620 5.090 4.470 0.001 0.000 0.270 113 S C -1.389 173.319 174.600 0.179 0.000 1.149 113 S CA -1.103 57.208 58.200 0.184 0.000 0.837 113 S CB 1.435 64.709 63.200 0.123 0.000 1.124 113 S HN 0.033 nan 8.310 nan 0.000 0.465 114 L N 1.291 122.630 121.223 0.193 0.000 2.362 114 L HA 0.668 5.009 4.340 0.001 0.000 0.271 114 L C -1.368 175.618 176.870 0.193 0.000 1.002 114 L CA -0.614 54.327 54.840 0.167 0.000 0.818 114 L CB 2.040 44.211 42.059 0.186 0.000 1.298 114 L HN 0.750 nan 8.230 nan 0.000 0.420 115 D N 3.126 123.589 120.400 0.105 0.000 2.469 115 D HA 0.391 5.031 4.640 0.001 0.000 0.251 115 D C -0.942 175.477 176.300 0.198 0.000 1.173 115 D CA -0.303 53.773 54.000 0.126 0.000 0.882 115 D CB 1.166 41.990 40.800 0.041 0.000 1.129 115 D HN 0.093 nan 8.370 nan 0.000 0.549 116 I N 3.903 124.617 120.570 0.241 0.000 2.336 116 I HA 0.249 4.419 4.170 0.001 0.000 0.292 116 I C -0.413 175.877 176.117 0.287 0.000 0.991 116 I CA -0.664 60.811 61.300 0.291 0.000 1.227 116 I CB 0.458 38.617 38.000 0.266 0.000 1.366 116 I HN 0.289 nan 8.210 nan 0.000 0.466 117 Y N 7.344 127.771 120.300 0.212 0.000 2.328 117 Y HA 0.525 5.073 4.550 -0.003 0.000 0.337 117 Y C -0.055 175.950 175.900 0.175 0.000 1.008 117 Y CA -0.493 57.693 58.100 0.143 0.000 1.129 117 Y CB 1.137 39.619 38.460 0.036 0.000 1.185 117 Y HN 0.502 nan 8.280 nan 0.000 0.476 118 Y N -1.156 119.178 120.300 0.057 0.000 2.641 118 Y HA 0.611 5.164 4.550 0.004 0.000 0.333 118 Y C -1.375 174.473 175.900 -0.087 0.000 1.174 118 Y CA -1.731 56.359 58.100 -0.017 0.000 1.057 118 Y CB 1.064 39.514 38.460 -0.017 0.000 1.322 118 Y HN 0.472 nan 8.280 nan 0.000 0.457 119 E N 1.323 121.489 120.200 -0.057 0.000 2.231 119 E HA 0.359 4.709 4.350 0.001 0.000 0.277 119 E C -1.370 175.051 176.600 -0.298 0.000 0.999 119 E CA -1.152 55.085 56.400 -0.272 0.000 0.827 119 E CB 1.870 31.379 29.700 -0.317 0.000 1.101 119 E HN 0.532 nan 8.360 nan 0.000 0.393 120 Q N 2.263 121.820 119.800 -0.406 0.000 2.322 120 Q HA 0.282 4.622 4.340 0.001 0.000 0.265 120 Q C -1.891 173.816 176.000 -0.488 0.000 0.985 120 Q CA -0.310 55.340 55.803 -0.256 0.000 0.849 120 Q CB 0.623 29.345 28.738 -0.027 0.000 1.274 120 Q HN 0.389 nan 8.270 nan 0.000 0.449 121 Y N 0.000 120.355 120.300 0.092 0.000 2.660 121 Y HA 0.000 4.546 4.550 -0.007 0.000 0.201 121 Y CA 0.000 58.140 58.100 0.066 0.000 1.940 121 Y CB 0.000 38.503 38.460 0.071 0.000 1.050 121 Y HN 0.000 nan 8.280 nan 0.000 0.758