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_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 0.000 174.618 174.600 0.029 0.000 1.055 1 S CA 0.000 58.204 58.200 0.007 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 L N 3.020 124.265 121.223 0.037 0.000 2.410 2 L HA 0.702 4.751 4.340 -0.485 0.000 0.273 2 L C 0.369 177.258 176.870 0.031 0.000 1.152 2 L CA 1.333 56.206 54.840 0.056 0.000 0.855 2 L CB 0.810 42.923 42.059 0.089 0.000 1.129 2 L HN 0.790 nan 8.230 nan 0.000 0.463 3 T N 3.283 117.866 114.554 0.047 0.000 2.812 3 T HA 0.710 4.769 4.350 -0.485 0.000 0.294 3 T C -1.374 173.412 174.700 0.144 0.000 1.159 3 T CA -0.182 61.964 62.100 0.077 0.000 1.008 3 T CB 0.818 69.702 68.868 0.026 0.000 1.289 3 T HN 0.923 nan 8.240 nan 0.000 0.514 4 H N -0.370 118.679 119.070 -0.035 0.000 3.008 4 H HA 0.828 5.098 4.556 -0.476 0.000 0.354 4 H C -0.908 174.393 175.328 -0.045 0.000 1.252 4 H CA -1.152 54.879 56.048 -0.029 0.000 1.117 4 H CB 1.512 31.250 29.762 -0.039 0.000 1.857 4 H HN 0.636 nan 8.280 nan 0.000 0.547 5 R N 1.638 122.032 120.500 -0.176 0.000 2.604 5 R HA 0.389 4.438 4.340 -0.485 0.000 0.281 5 R C -1.473 174.673 176.300 -0.256 0.000 1.020 5 R CA -0.932 54.960 56.100 -0.346 0.000 0.899 5 R CB 1.810 31.927 30.300 -0.306 0.000 1.205 5 R HN 0.742 nan 8.270 nan 0.000 0.450 6 K N 2.810 122.984 120.400 -0.377 0.000 2.130 6 K HA 0.439 4.468 4.320 -0.485 0.000 0.268 6 K C -1.287 175.029 176.600 -0.473 0.000 0.983 6 K CA -0.265 55.892 56.287 -0.216 0.000 0.893 6 K CB 0.910 33.338 32.500 -0.119 0.000 1.066 6 K HN 0.265 nan 8.250 nan 0.000 0.450 7 F N 0.492 120.432 119.950 -0.018 0.000 2.565 7 F HA 0.595 4.830 4.527 -0.486 0.000 0.313 7 F C 0.678 176.476 175.800 -0.003 0.000 1.091 7 F CA -0.352 57.641 58.000 -0.012 0.000 0.915 7 F CB 2.222 41.218 39.000 -0.006 0.000 1.208 7 F HN 0.747 nan 8.300 nan 0.000 0.453 8 G N 0.672 109.566 108.800 0.157 0.000 2.526 8 G HA2 0.356 4.025 3.960 -0.485 0.000 0.250 8 G HA3 0.356 4.025 3.960 -0.485 0.000 0.250 8 G C -0.306 174.627 174.900 0.055 0.000 1.289 8 G CA -0.516 44.645 45.100 0.101 0.000 0.947 8 G HN 1.203 nan 8.290 nan 0.000 0.517 9 G N -1.730 107.099 108.800 0.049 0.000 2.702 9 G HA2 0.690 4.359 3.960 -0.485 0.000 0.254 9 G HA3 0.690 4.359 3.960 -0.485 0.000 0.254 9 G C 1.304 176.221 174.900 0.028 0.000 1.380 9 G CA 1.087 46.207 45.100 0.032 0.000 1.042 9 G HN 1.995 nan 8.290 nan 0.000 0.557 10 S N -1.436 114.278 115.700 0.023 0.000 2.556 10 S HA 0.313 4.492 4.470 -0.485 0.000 0.216 10 S C 1.197 175.813 174.600 0.025 0.000 0.970 10 S CA 0.316 58.528 58.200 0.020 0.000 0.912 10 S CB 0.112 63.321 63.200 0.015 0.000 0.790 10 S HN 0.842 nan 8.310 nan 0.000 0.504 11 G N 0.322 109.141 108.800 0.032 0.000 2.588 11 G HA2 0.553 4.222 3.960 -0.485 0.000 0.281 11 G HA3 0.553 4.222 3.960 -0.485 0.000 0.281 11 G C 0.494 175.423 174.900 0.048 0.000 1.236 11 G CA -0.092 45.030 45.100 0.037 0.000 0.969 11 G HN 1.271 nan 8.290 nan 0.000 0.504 12 G N -1.446 107.385 108.800 0.052 0.000 2.796 12 G HA2 0.150 3.819 3.960 -0.485 0.000 0.571 12 G HA3 0.150 3.819 3.960 -0.485 0.000 0.571 12 G C -0.161 174.783 174.900 0.072 0.000 1.370 12 G CA -0.035 45.107 45.100 0.071 0.000 0.856 12 G HN 1.315 nan 8.290 nan 0.000 0.538 13 S N 1.508 117.266 115.700 0.096 0.000 2.509 13 S HA 0.731 4.910 4.470 -0.485 0.000 0.297 13 S C -1.908 172.771 174.600 0.132 0.000 1.118 13 S CA -0.685 57.573 58.200 0.096 0.000 1.074 13 S CB 1.612 64.867 63.200 0.092 0.000 1.038 13 S HN 0.776 nan 8.310 nan 0.000 0.498 14 P HA 0.457 nan 4.420 nan 0.000 0.271 14 P C -0.896 176.484 177.300 0.133 0.000 1.218 14 P CA -0.383 62.740 63.100 0.039 0.000 0.780 14 P CB 0.185 31.890 31.700 0.007 0.000 0.901 15 F N -1.462 118.509 119.950 0.035 0.000 2.629 15 F HA 0.787 5.025 4.527 -0.481 0.000 0.316 15 F C -0.584 175.229 175.800 0.021 0.000 1.081 15 F CA -1.196 56.824 58.000 0.033 0.000 0.954 15 F CB 1.342 40.359 39.000 0.029 0.000 1.337 15 F HN 0.259 nan 8.300 nan 0.000 0.474 16 S N -0.153 115.689 115.700 0.235 0.000 2.536 16 S HA 0.573 4.752 4.470 -0.485 0.000 0.298 16 S C 0.739 175.478 174.600 0.232 0.000 1.083 16 S CA -0.087 58.180 58.200 0.112 0.000 0.995 16 S CB 1.313 64.519 63.200 0.010 0.000 1.058 16 S HN 1.240 nan 8.310 nan 0.000 0.488 17 G N 2.009 110.896 108.800 0.146 0.000 2.534 17 G HA2 0.045 3.714 3.960 -0.485 0.000 0.217 17 G HA3 0.045 3.714 3.960 -0.485 0.000 0.217 17 G C 0.354 175.291 174.900 0.062 0.000 1.128 17 G CA 0.250 45.428 45.100 0.128 0.000 0.784 17 G HN 0.564 nan 8.290 nan 0.000 0.542 18 L N 1.290 122.511 121.223 -0.002 0.000 2.312 18 L HA 0.552 4.601 4.340 -0.485 0.000 0.287 18 L C 1.237 178.116 176.870 0.015 0.000 1.091 18 L CA -0.063 54.751 54.840 -0.045 0.000 0.846 18 L CB 1.174 43.119 42.059 -0.190 0.000 1.219 18 L HN -0.041 nan 8.230 nan 0.000 0.439 19 S N 2.093 117.880 115.700 0.145 0.000 2.460 19 S HA 0.252 4.431 4.470 -0.485 0.000 0.226 19 S C 0.509 175.344 174.600 0.392 0.000 1.057 19 S CA 0.543 58.887 58.200 0.240 0.000 0.948 19 S CB 0.142 63.429 63.200 0.147 0.000 0.822 19 S HN 0.837 nan 8.310 nan 0.000 0.512 20 S N 0.257 116.152 115.700 0.325 0.000 2.550 20 S HA 0.705 4.884 4.470 -0.485 0.000 0.270 20 S C -1.437 173.309 174.600 0.245 0.000 1.145 20 S CA -0.902 57.465 58.200 0.279 0.000 0.852 20 S CB 1.437 64.723 63.200 0.143 0.000 1.119 20 S HN 0.138 nan 8.310 nan 0.000 0.465 21 I N 1.270 121.951 120.570 0.184 0.000 2.619 21 I HA 0.806 4.685 4.170 -0.485 0.000 0.292 21 I C 0.056 176.179 176.117 0.010 0.000 1.100 21 I CA -0.549 60.791 61.300 0.068 0.000 1.043 21 I CB 1.462 39.451 38.000 -0.019 0.000 1.239 21 I HN 1.130 nan 8.210 nan 0.000 0.420 22 A N 5.395 128.265 122.820 0.084 0.000 2.530 22 A HA 0.961 4.990 4.320 -0.485 0.000 0.288 22 A C -0.982 176.722 177.584 0.202 0.000 1.172 22 A CA -0.538 51.614 52.037 0.191 0.000 0.733 22 A CB 2.275 21.358 19.000 0.138 0.000 1.320 22 A HN 0.680 nan 8.150 nan 0.000 0.419 23 V N -2.328 117.702 119.914 0.194 0.000 3.078 23 V HA 0.795 4.624 4.120 -0.485 0.000 0.311 23 V C -0.848 175.254 176.094 0.013 0.000 1.138 23 V CA -1.101 61.267 62.300 0.113 0.000 1.007 23 V CB 1.855 33.791 31.823 0.188 0.000 1.045 23 V HN 0.909 nan 8.190 nan 0.000 0.432 24 R N 1.852 122.366 120.500 0.024 0.000 2.393 24 R HA 0.823 4.872 4.340 -0.485 0.000 0.310 24 R C -0.543 175.782 176.300 0.042 0.000 0.968 24 R CA -0.114 56.003 56.100 0.027 0.000 0.867 24 R CB 1.891 32.239 30.300 0.080 0.000 1.124 24 R HN 1.132 nan 8.270 nan 0.000 0.450 25 S N 0.212 115.923 115.700 0.019 0.000 2.537 25 S HA 0.731 4.910 4.470 -0.485 0.000 0.270 25 S C -0.305 174.306 174.600 0.018 0.000 1.142 25 S CA -0.551 57.673 58.200 0.041 0.000 0.870 25 S CB 2.323 65.562 63.200 0.065 0.000 1.112 25 S HN 0.676 nan 8.310 nan 0.000 0.466 26 G N 1.186 109.985 108.800 -0.001 0.000 3.088 26 G HA2 0.402 4.071 3.960 -0.485 0.000 0.197 26 G HA3 0.402 4.071 3.960 -0.485 0.000 0.197 26 G C 1.029 175.877 174.900 -0.085 0.000 1.611 26 G CA 0.262 45.334 45.100 -0.047 0.000 0.771 26 G HN 1.374 nan 8.290 nan 0.000 0.789 27 S N -0.840 114.733 115.700 -0.212 0.000 2.461 27 S HA 0.263 4.442 4.470 -0.485 0.000 0.228 27 S C 0.498 174.981 174.600 -0.196 0.000 1.005 27 S CA 0.606 58.642 58.200 -0.273 0.000 0.942 27 S CB -0.306 62.628 63.200 -0.443 0.000 0.776 27 S HN 0.289 nan 8.310 nan 0.000 0.514 28 Y N 0.061 120.298 120.300 -0.105 0.000 2.686 28 Y HA 0.612 4.871 4.550 -0.485 0.000 0.330 28 Y C 0.156 176.021 175.900 -0.057 0.000 1.082 28 Y CA -2.390 55.637 58.100 -0.122 0.000 1.158 28 Y CB 0.240 38.495 38.460 -0.341 0.000 1.333 28 Y HN -0.056 nan 8.280 nan 0.000 0.519 29 L N 2.027 123.360 121.223 0.183 0.000 2.283 29 L HA 0.159 4.208 4.340 -0.485 0.000 0.287 29 L C -0.019 176.942 176.870 0.152 0.000 1.073 29 L CA 0.232 55.158 54.840 0.144 0.000 0.822 29 L CB 0.610 42.755 42.059 0.144 0.000 1.186 29 L HN 0.779 nan 8.230 nan 0.000 0.436 30 D N 2.524 123.023 120.400 0.165 0.000 2.183 30 D HA 0.080 4.429 4.640 -0.485 0.000 0.203 30 D C 0.694 177.088 176.300 0.156 0.000 0.969 30 D CA 1.012 55.157 54.000 0.242 0.000 0.842 30 D CB 0.443 41.372 40.800 0.215 0.000 0.957 30 D HN 0.654 nan 8.370 nan 0.000 0.484 31 A N -0.495 122.368 122.820 0.070 0.000 2.608 31 A HA 0.614 4.643 4.320 -0.485 0.000 0.292 31 A C -1.791 175.777 177.584 -0.027 0.000 1.066 31 A CA -0.658 51.344 52.037 -0.059 0.000 0.676 31 A CB 1.027 19.827 19.000 -0.332 0.000 1.277 31 A HN 0.092 nan 8.150 nan 0.000 0.413 32 I N 0.726 121.280 120.570 -0.026 0.000 2.569 32 I HA 0.702 4.581 4.170 -0.485 0.000 0.296 32 I C -1.643 174.487 176.117 0.021 0.000 1.028 32 I CA -1.264 60.066 61.300 0.050 0.000 1.082 32 I CB 1.552 39.621 38.000 0.114 0.000 1.264 32 I HN 0.514 nan 8.210 nan 0.000 0.429 33 I N 8.311 128.909 120.570 0.046 0.000 2.405 33 I HA 0.374 4.253 4.170 -0.485 0.000 0.280 33 I C -0.665 175.513 176.117 0.101 0.000 1.027 33 I CA -0.007 61.317 61.300 0.041 0.000 1.161 33 I CB 1.157 39.181 38.000 0.040 0.000 1.300 33 I HN 0.325 nan 8.210 nan 0.000 0.463 34 I N 5.619 126.276 120.570 0.146 0.000 2.330 34 I HA 0.297 4.176 4.170 -0.485 0.000 0.289 34 I C -0.282 175.911 176.117 0.127 0.000 1.001 34 I CA -0.518 60.874 61.300 0.154 0.000 1.193 34 I CB 0.994 39.105 38.000 0.184 0.000 1.345 34 I HN 0.533 nan 8.210 nan 0.000 0.461 35 D N 5.418 125.889 120.400 0.118 0.000 2.708 35 D HA -0.205 4.144 4.640 -0.485 0.000 0.236 35 D C 1.149 177.492 176.300 0.072 0.000 1.146 35 D CA 1.628 55.685 54.000 0.096 0.000 0.662 35 D CB -1.130 39.723 40.800 0.088 0.000 1.059 35 D HN 1.132 nan 8.370 nan 0.000 0.428 36 G N -2.456 106.385 108.800 0.068 0.000 2.199 36 G HA2 -0.320 3.349 3.960 -0.485 0.000 0.254 36 G HA3 -0.320 3.349 3.960 -0.485 0.000 0.254 36 G C 0.366 175.285 174.900 0.031 0.000 0.982 36 G CA 0.196 45.326 45.100 0.049 0.000 0.632 36 G HN 0.682 nan 8.290 nan 0.000 0.529 37 V N 1.434 121.356 119.914 0.013 0.000 2.385 37 V HA 0.469 4.298 4.120 -0.485 0.000 0.269 37 V C 0.526 176.474 176.094 -0.243 0.000 1.043 37 V CA -0.605 61.645 62.300 -0.083 0.000 0.906 37 V CB 1.176 32.967 31.823 -0.053 0.000 0.995 37 V HN 0.464 nan 8.190 nan 0.000 0.467 38 H N 5.067 123.955 119.070 -0.303 0.000 2.767 38 H HA 0.293 4.558 4.556 -0.484 0.000 0.316 38 H C -0.312 174.735 175.328 -0.469 0.000 1.059 38 H CA -0.069 55.827 56.048 -0.253 0.000 1.461 38 H CB 0.262 29.951 29.762 -0.121 0.000 1.475 38 H HN 0.697 nan 8.280 nan 0.000 0.531 39 H N 4.459 123.432 119.070 -0.162 0.000 2.792 39 H HA 0.437 4.702 4.556 -0.485 0.000 0.298 39 H C 0.509 175.770 175.328 -0.111 0.000 1.042 39 H CA 0.099 56.119 56.048 -0.048 0.000 1.300 39 H CB 1.056 30.812 29.762 -0.009 0.000 1.431 39 H HN 1.052 nan 8.280 nan 0.000 0.496 40 G N 1.615 110.481 108.800 0.110 0.000 2.270 40 G HA2 0.113 3.781 3.960 -0.485 0.000 0.268 40 G HA3 0.113 3.781 3.960 -0.485 0.000 0.268 40 G C -0.232 174.809 174.900 0.235 0.000 1.312 40 G CA -0.418 44.746 45.100 0.108 0.000 1.050 40 G HN 0.754 nan 8.290 nan 0.000 0.474 41 G N -1.363 107.556 108.800 0.198 0.000 2.583 41 G HA2 0.630 4.299 3.960 -0.485 0.000 0.280 41 G HA3 0.630 4.299 3.960 -0.485 0.000 0.280 41 G C 1.155 176.198 174.900 0.239 0.000 1.376 41 G CA 1.143 46.343 45.100 0.166 0.000 1.043 41 G HN 1.813 nan 8.290 nan 0.000 0.538 42 S N -1.376 114.388 115.700 0.106 0.000 2.539 42 S HA 0.326 4.505 4.470 -0.485 0.000 0.221 42 S C 1.224 175.871 174.600 0.079 0.000 0.987 42 S CA 0.236 58.480 58.200 0.073 0.000 0.929 42 S CB 0.278 63.479 63.200 0.000 0.000 0.832 42 S HN 0.859 nan 8.310 nan 0.000 0.492 43 G N 0.879 109.738 108.800 0.099 0.000 2.683 43 G HA2 0.496 4.165 3.960 -0.485 0.000 0.260 43 G HA3 0.496 4.165 3.960 -0.485 0.000 0.260 43 G C 0.725 175.681 174.900 0.094 0.000 1.238 43 G CA -0.006 45.155 45.100 0.101 0.000 0.934 43 G HN 1.157 nan 8.290 nan 0.000 0.534 44 G N -0.421 108.418 108.800 0.065 0.000 2.692 44 G HA2 -0.200 3.469 3.960 -0.485 0.000 0.248 44 G HA3 -0.200 3.469 3.960 -0.485 0.000 0.248 44 G C -0.270 174.646 174.900 0.027 0.000 1.340 44 G CA 0.063 45.187 45.100 0.039 0.000 0.896 44 G HN 0.950 nan 8.290 nan 0.000 0.570 45 N N -0.681 118.024 118.700 0.008 0.000 2.269 45 N HA 0.493 4.942 4.740 -0.485 0.000 0.304 45 N C -0.682 174.808 175.510 -0.034 0.000 1.072 45 N CA -0.723 52.322 53.050 -0.009 0.000 0.802 45 N CB 2.171 40.648 38.487 -0.018 0.000 1.348 45 N HN 0.585 nan 8.380 nan 0.000 0.484 46 L N 1.995 123.201 121.223 -0.028 0.000 2.361 46 L HA 0.162 4.211 4.340 -0.485 0.000 0.278 46 L C 0.833 177.635 176.870 -0.114 0.000 1.113 46 L CA 0.053 54.869 54.840 -0.040 0.000 0.849 46 L CB 0.091 42.150 42.059 -0.000 0.000 1.155 46 L HN 0.658 nan 8.230 nan 0.000 0.452 47 S N 5.740 121.313 115.700 -0.212 0.000 2.608 47 S HA 0.583 4.762 4.470 -0.485 0.000 0.261 47 S C -2.314 172.208 174.600 -0.131 0.000 1.314 47 S CA -1.015 56.953 58.200 -0.387 0.000 0.992 47 S CB 0.153 62.880 63.200 -0.789 0.000 0.935 47 S HN 0.594 nan 8.310 nan 0.000 0.564 48 P HA 0.265 nan 4.420 nan 0.000 0.272 48 P C -0.587 176.825 177.300 0.187 0.000 1.240 48 P CA -0.315 62.825 63.100 0.067 0.000 0.791 48 P CB 0.090 31.852 31.700 0.103 0.000 0.978 49 T N 1.589 116.237 114.554 0.157 0.000 2.806 49 T HA 0.363 4.422 4.350 -0.485 0.000 0.290 49 T C -0.563 174.250 174.700 0.188 0.000 0.966 49 T CA 0.038 62.240 62.100 0.170 0.000 1.060 49 T CB -0.162 68.759 68.868 0.088 0.000 0.927 49 T HN 0.167 nan 8.240 nan 0.000 0.485 50 F N 3.029 123.010 119.950 0.051 0.000 2.415 50 F HA 0.463 4.698 4.527 -0.486 0.000 0.348 50 F C 0.113 175.831 175.800 -0.137 0.000 1.119 50 F CA -0.458 57.516 58.000 -0.045 0.000 1.069 50 F CB 1.035 39.969 39.000 -0.110 0.000 1.124 50 F HN 0.380 nan 8.300 nan 0.000 0.472 51 T N 7.173 121.349 114.554 -0.631 0.000 2.770 51 T HA 0.392 4.451 4.350 -0.485 0.000 0.283 51 T C -0.688 173.694 174.700 -0.530 0.000 0.988 51 T CA -0.227 61.663 62.100 -0.350 0.000 0.957 51 T CB 0.299 69.061 68.868 -0.177 0.000 0.930 51 T HN 0.266 nan 8.240 nan 0.000 0.443 52 F N 2.034 121.974 119.950 -0.018 0.000 2.443 52 F HA 0.484 4.718 4.527 -0.489 0.000 0.353 52 F C 1.472 177.287 175.800 0.024 0.000 1.101 52 F CA -0.194 57.859 58.000 0.088 0.000 1.226 52 F CB 0.548 39.660 39.000 0.186 0.000 1.140 52 F HN 0.647 nan 8.300 nan 0.000 0.557 53 G N 1.059 109.968 108.800 0.180 0.000 2.616 53 G HA2 0.351 4.020 3.960 -0.485 0.000 0.268 53 G HA3 0.351 4.020 3.960 -0.485 0.000 0.268 53 G C -0.531 174.474 174.900 0.175 0.000 1.213 53 G CA -0.773 44.404 45.100 0.129 0.000 0.926 53 G HN 0.763 nan 8.290 nan 0.000 0.523 54 S N -0.949 114.829 115.700 0.130 0.000 2.546 54 S HA 0.381 4.560 4.470 -0.485 0.000 0.290 54 S C 1.458 176.134 174.600 0.126 0.000 1.290 54 S CA 0.434 58.712 58.200 0.130 0.000 1.069 54 S CB 0.808 64.073 63.200 0.108 0.000 0.846 54 S HN 2.394 nan 8.310 nan 0.000 0.495 55 G N 1.192 110.076 108.800 0.140 0.000 2.184 55 G HA2 -0.289 3.380 3.960 -0.485 0.000 0.264 55 G HA3 -0.289 3.380 3.960 -0.485 0.000 0.264 55 G C -0.156 174.845 174.900 0.170 0.000 0.975 55 G CA 0.439 45.629 45.100 0.150 0.000 0.642 55 G HN 0.993 nan 8.290 nan 0.000 0.536 56 E N -0.046 120.268 120.200 0.190 0.000 2.231 56 E HA 0.669 4.728 4.350 -0.485 0.000 0.277 56 E C -0.174 176.593 176.600 0.278 0.000 0.999 56 E CA -1.144 55.365 56.400 0.182 0.000 0.827 56 E CB 0.659 30.548 29.700 0.315 0.000 1.101 56 E HN 0.641 nan 8.360 nan 0.000 0.393 57 Y N 0.681 121.110 120.300 0.216 0.000 2.609 57 Y HA 0.438 4.648 4.550 -0.566 0.000 0.336 57 Y C -0.938 175.044 175.900 0.136 0.000 1.129 57 Y CA -1.342 56.798 58.100 0.067 0.000 1.040 57 Y CB 0.298 38.736 38.460 -0.036 0.000 1.310 57 Y HN 0.312 nan 8.280 nan 0.000 0.460 58 I N 2.805 123.503 120.570 0.213 0.000 2.662 58 I HA 0.045 3.924 4.170 -0.485 0.000 0.285 58 I C 0.807 177.058 176.117 0.223 0.000 1.161 58 I CA 0.818 62.161 61.300 0.071 0.000 1.415 58 I CB 0.953 38.808 38.000 -0.243 0.000 1.385 58 I HN 0.854 nan 8.210 nan 0.000 0.552 59 S N 4.054 119.866 115.700 0.187 0.000 2.506 59 S HA 0.257 4.436 4.470 -0.485 0.000 0.219 59 S C 0.473 175.151 174.600 0.130 0.000 1.031 59 S CA -0.348 57.983 58.200 0.219 0.000 0.911 59 S CB 0.285 63.598 63.200 0.188 0.000 0.812 59 S HN 0.668 nan 8.310 nan 0.000 0.497 60 N N 0.705 119.465 118.700 0.101 0.000 2.308 60 N HA 0.508 4.957 4.740 -0.485 0.000 0.283 60 N C -1.780 173.783 175.510 0.087 0.000 1.105 60 N CA -0.225 52.867 53.050 0.070 0.000 0.840 60 N CB 2.187 40.717 38.487 0.073 0.000 1.633 60 N HN 0.326 nan 8.380 nan 0.000 0.476 61 M N 0.749 120.377 119.600 0.047 0.000 2.413 61 M HA 0.363 4.552 4.480 -0.485 0.000 0.287 61 M C -1.761 174.563 176.300 0.040 0.000 1.186 61 M CA -0.267 55.083 55.300 0.083 0.000 0.927 61 M CB 2.341 34.970 32.600 0.048 0.000 1.715 61 M HN 0.350 nan 8.290 nan 0.000 0.478 62 T N 5.049 119.639 114.554 0.059 0.000 2.809 62 T HA 0.633 4.692 4.350 -0.485 0.000 0.284 62 T C -0.844 173.883 174.700 0.045 0.000 0.992 62 T CA -0.384 61.734 62.100 0.030 0.000 0.957 62 T CB 0.855 69.732 68.868 0.014 0.000 0.942 62 T HN 0.516 nan 8.240 nan 0.000 0.439 63 I N 3.489 124.077 120.570 0.030 0.000 2.389 63 I HA 0.432 4.311 4.170 -0.485 0.000 0.288 63 I C 0.271 176.404 176.117 0.027 0.000 0.999 63 I CA -0.856 60.468 61.300 0.041 0.000 1.129 63 I CB 1.602 39.622 38.000 0.032 0.000 1.288 63 I HN 0.300 nan 8.210 nan 0.000 0.444 64 R N 4.414 124.934 120.500 0.035 0.000 2.349 64 R HA 0.663 4.712 4.340 -0.485 0.000 0.299 64 R C -0.457 175.859 176.300 0.026 0.000 1.027 64 R CA -0.421 55.695 56.100 0.026 0.000 0.958 64 R CB 1.773 32.092 30.300 0.032 0.000 1.047 64 R HN 0.783 nan 8.270 nan 0.000 0.468 65 S N 0.074 115.778 115.700 0.006 0.000 2.565 65 S HA 0.753 4.932 4.470 -0.485 0.000 0.269 65 S C -0.315 174.259 174.600 -0.044 0.000 1.153 65 S CA -0.397 57.795 58.200 -0.014 0.000 0.835 65 S CB 2.271 65.465 63.200 -0.010 0.000 1.122 65 S HN 0.669 nan 8.310 nan 0.000 0.462 66 G N 0.453 109.196 108.800 -0.096 0.000 3.193 66 G HA2 0.341 4.010 3.960 -0.485 0.000 0.186 66 G HA3 0.341 4.010 3.960 -0.485 0.000 0.186 66 G C -0.317 174.455 174.900 -0.213 0.000 1.536 66 G CA -0.008 45.010 45.100 -0.136 0.000 0.943 66 G HN 0.586 nan 8.290 nan 0.000 0.781 67 D N -0.323 119.847 120.400 -0.383 0.000 2.224 67 D HA 0.136 4.485 4.640 -0.485 0.000 0.205 67 D C 0.037 175.957 176.300 -0.632 0.000 0.965 67 D CA 1.110 54.762 54.000 -0.580 0.000 0.852 67 D CB 0.152 40.413 40.800 -0.898 0.000 0.947 67 D HN 0.224 nan 8.370 nan 0.000 0.494 68 Y N -0.543 119.636 120.300 -0.202 0.000 2.693 68 Y HA 0.380 4.639 4.550 -0.486 0.000 0.331 68 Y C 0.411 176.220 175.900 -0.152 0.000 1.092 68 Y CA -1.499 56.477 58.100 -0.205 0.000 1.131 68 Y CB 0.758 38.960 38.460 -0.430 0.000 1.318 68 Y HN -0.318 nan 8.280 nan 0.000 0.510 69 I N 1.840 122.470 120.570 0.100 0.000 2.396 69 I HA 0.075 3.954 4.170 -0.485 0.000 0.289 69 I C -0.016 176.150 176.117 0.081 0.000 1.056 69 I CA -0.080 61.263 61.300 0.073 0.000 1.365 69 I CB 0.548 38.605 38.000 0.095 0.000 1.407 69 I HN 0.738 nan 8.210 nan 0.000 0.509 70 D N 3.996 124.446 120.400 0.084 0.000 2.240 70 D HA 0.016 4.365 4.640 -0.485 0.000 0.206 70 D C 0.610 176.994 176.300 0.140 0.000 0.963 70 D CA 0.982 55.077 54.000 0.159 0.000 0.863 70 D CB 0.371 41.253 40.800 0.137 0.000 0.973 70 D HN 0.463 nan 8.370 nan 0.000 0.501 71 N N -0.191 118.573 118.700 0.106 0.000 2.710 71 N HA 0.273 4.722 4.740 -0.485 0.000 0.257 71 N C -2.080 173.490 175.510 0.099 0.000 1.140 71 N CA -0.488 52.617 53.050 0.092 0.000 0.953 71 N CB 1.616 40.135 38.487 0.052 0.000 1.664 71 N HN -0.007 nan 8.380 nan 0.000 0.497 72 I N 1.579 122.224 120.570 0.124 0.000 2.647 72 I HA 0.577 4.456 4.170 -0.485 0.000 0.295 72 I C -0.882 175.298 176.117 0.105 0.000 1.078 72 I CA -0.265 61.134 61.300 0.164 0.000 1.048 72 I CB 1.726 39.895 38.000 0.280 0.000 1.239 72 I HN 0.653 nan 8.210 nan 0.000 0.421 73 S N 6.086 121.844 115.700 0.097 0.000 2.546 73 S HA 0.830 5.009 4.470 -0.485 0.000 0.274 73 S C -0.964 173.725 174.600 0.148 0.000 1.121 73 S CA -0.617 57.584 58.200 0.001 0.000 0.887 73 S CB 1.911 65.053 63.200 -0.098 0.000 1.094 73 S HN 0.685 nan 8.310 nan 0.000 0.474 74 F N -0.935 119.048 119.950 0.054 0.000 2.662 74 F HA 0.881 5.119 4.527 -0.482 0.000 0.312 74 F C -0.960 174.816 175.800 -0.039 0.000 1.113 74 F CA -0.972 57.032 58.000 0.006 0.000 0.951 74 F CB 1.209 40.214 39.000 0.009 0.000 1.344 74 F HN 0.802 nan 8.300 nan 0.000 0.462 75 E N 0.686 121.091 120.200 0.341 0.000 2.293 75 E HA 0.552 4.611 4.350 -0.485 0.000 0.270 75 E C -1.142 175.601 176.600 0.239 0.000 0.879 75 E CA -0.876 55.648 56.400 0.206 0.000 0.756 75 E CB 2.242 32.000 29.700 0.097 0.000 1.208 75 E HN 0.944 nan 8.360 nan 0.000 0.428 76 T N 0.347 115.014 114.554 0.189 0.000 2.912 76 T HA 0.163 4.222 4.350 -0.485 0.000 0.280 76 T C 1.215 175.925 174.700 0.017 0.000 0.989 76 T CA -0.502 61.678 62.100 0.133 0.000 0.995 76 T CB 0.911 69.911 68.868 0.220 0.000 1.077 76 T HN 0.606 nan 8.240 nan 0.000 0.531 77 N N 0.952 119.556 118.700 -0.160 0.000 2.443 77 N HA -0.123 4.326 4.740 -0.485 0.000 0.184 77 N C 1.137 176.581 175.510 -0.111 0.000 1.037 77 N CA 1.069 53.979 53.050 -0.234 0.000 0.896 77 N CB -0.553 37.531 38.487 -0.672 0.000 0.959 77 N HN 0.742 nan 8.380 nan 0.000 0.442 78 M N -1.026 118.549 119.600 -0.042 0.000 2.383 78 M HA 0.276 4.465 4.480 -0.485 0.000 0.247 78 M C 0.792 177.117 176.300 0.042 0.000 1.117 78 M CA 0.278 55.584 55.300 0.011 0.000 0.995 78 M CB 0.639 33.262 32.600 0.038 0.000 1.480 78 M HN 0.249 nan 8.290 nan 0.000 0.485 79 G N 1.733 110.562 108.800 0.047 0.000 2.143 79 G HA2 -0.229 3.440 3.960 -0.485 0.000 0.249 79 G HA3 -0.229 3.440 3.960 -0.485 0.000 0.249 79 G C -0.006 174.939 174.900 0.076 0.000 0.981 79 G CA -0.181 44.950 45.100 0.052 0.000 0.665 79 G HN 0.454 nan 8.290 nan 0.000 0.528 80 R N -0.171 120.406 120.500 0.128 0.000 2.500 80 R HA 0.708 4.757 4.340 -0.485 0.000 0.275 80 R C 0.490 176.853 176.300 0.104 0.000 1.051 80 R CA -0.297 55.916 56.100 0.189 0.000 1.088 80 R CB 0.863 31.395 30.300 0.387 0.000 1.063 80 R HN 0.275 nan 8.270 nan 0.000 0.511 81 R N 1.016 121.542 120.500 0.043 0.000 2.807 81 R HA 0.433 4.482 4.340 -0.485 0.000 0.276 81 R C -1.387 174.744 176.300 -0.282 0.000 0.979 81 R CA -0.826 55.190 56.100 -0.140 0.000 0.928 81 R CB 1.906 32.142 30.300 -0.107 0.000 1.191 81 R HN 0.415 nan 8.270 nan 0.000 0.471 82 F N 0.627 120.081 119.950 -0.828 0.000 2.539 82 F HA 0.538 4.773 4.527 -0.486 0.000 0.318 82 F C 0.271 175.681 175.800 -0.651 0.000 1.135 82 F CA 0.473 57.951 58.000 -0.871 0.000 0.915 82 F CB 1.726 39.643 39.000 -1.804 0.000 1.176 82 F HN 0.797 nan 8.300 nan 0.000 0.440 83 G N 5.340 113.447 108.800 -1.155 0.000 2.681 83 G HA2 -0.124 3.545 3.960 -0.485 0.000 0.220 83 G HA3 -0.124 3.545 3.960 -0.485 0.000 0.220 83 G C -2.905 171.538 174.900 -0.763 0.000 1.353 83 G CA -0.681 43.646 45.100 -1.289 0.000 0.872 83 G HN 0.649 nan 8.290 nan 0.000 0.557 84 P HA 0.490 nan 4.420 nan 0.000 0.271 84 P C -1.282 175.579 177.300 -0.731 0.000 1.216 84 P CA 0.266 63.075 63.100 -0.485 0.000 0.776 84 P CB 0.397 31.943 31.700 -0.255 0.000 0.881 85 Y N 0.808 120.993 120.300 -0.192 0.000 2.409 85 Y HA 0.613 4.872 4.550 -0.486 0.000 0.343 85 Y C 1.138 177.009 175.900 -0.049 0.000 0.973 85 Y CA 0.346 58.361 58.100 -0.143 0.000 1.064 85 Y CB 2.159 40.507 38.460 -0.185 0.000 1.207 85 Y HN 0.915 nan 8.280 nan 0.000 0.452 86 G N 0.562 109.442 108.800 0.132 0.000 2.342 86 G HA2 0.344 4.013 3.960 -0.485 0.000 0.220 86 G HA3 0.344 4.013 3.960 -0.485 0.000 0.220 86 G C -0.390 174.535 174.900 0.042 0.000 1.243 86 G CA -0.418 44.734 45.100 0.087 0.000 1.083 86 G HN 1.071 nan 8.290 nan 0.000 0.500 87 G N -1.683 107.145 108.800 0.046 0.000 3.075 87 G HA2 0.708 4.377 3.960 -0.485 0.000 0.253 87 G HA3 0.708 4.377 3.960 -0.485 0.000 0.253 87 G C 1.012 175.931 174.900 0.032 0.000 1.353 87 G CA 1.076 46.188 45.100 0.020 0.000 1.051 87 G HN 2.008 nan 8.290 nan 0.000 0.553 88 S N -1.154 114.560 115.700 0.024 0.000 2.568 88 S HA 0.379 4.558 4.470 -0.485 0.000 0.232 88 S C 1.097 175.718 174.600 0.035 0.000 0.975 88 S CA 0.368 58.580 58.200 0.021 0.000 0.949 88 S CB -0.057 63.145 63.200 0.005 0.000 0.829 88 S HN 0.910 nan 8.310 nan 0.000 0.479 89 G N 0.553 109.393 108.800 0.067 0.000 2.611 89 G HA2 0.510 4.179 3.960 -0.485 0.000 0.273 89 G HA3 0.510 4.179 3.960 -0.485 0.000 0.273 89 G C 0.789 175.723 174.900 0.056 0.000 1.305 89 G CA -0.008 45.141 45.100 0.081 0.000 1.010 89 G HN 1.292 nan 8.290 nan 0.000 0.509 90 G N -0.924 107.897 108.800 0.035 0.000 2.601 90 G HA2 0.186 3.855 3.960 -0.485 0.000 0.261 90 G HA3 0.186 3.855 3.960 -0.485 0.000 0.261 90 G C 0.248 175.150 174.900 0.003 0.000 1.289 90 G CA 0.753 45.855 45.100 0.003 0.000 0.920 90 G HN 2.146 nan 8.290 nan 0.000 0.571 91 S N -0.878 114.820 115.700 -0.004 0.000 2.542 91 S HA 0.869 5.048 4.470 -0.485 0.000 0.293 91 S C 0.066 174.665 174.600 -0.001 0.000 1.089 91 S CA 0.363 58.561 58.200 -0.003 0.000 0.961 91 S CB 1.973 65.168 63.200 -0.008 0.000 1.062 91 S HN 2.359 nan 8.310 nan 0.000 0.483 92 A N 2.048 124.868 122.820 -0.000 0.000 2.371 92 A HA 0.629 4.658 4.320 -0.485 0.000 0.257 92 A C -0.100 177.482 177.584 -0.004 0.000 1.089 92 A CA -0.614 51.423 52.037 0.000 0.000 0.794 92 A CB -0.351 18.649 19.000 -0.001 0.000 1.029 92 A HN 0.899 nan 8.150 nan 0.000 0.488 93 N N -0.232 118.466 118.700 -0.004 0.000 2.249 93 N HA 0.577 5.026 4.740 -0.485 0.000 0.296 93 N C -1.322 174.180 175.510 -0.013 0.000 1.051 93 N CA -0.447 52.597 53.050 -0.010 0.000 0.815 93 N CB 2.340 40.819 38.487 -0.015 0.000 1.487 93 N HN 0.541 nan 8.380 nan 0.000 0.475 94 T N 1.659 116.203 114.554 -0.017 0.000 2.841 94 T HA 0.457 4.516 4.350 -0.485 0.000 0.283 94 T C -0.545 174.131 174.700 -0.041 0.000 1.000 94 T CA -0.536 61.552 62.100 -0.021 0.000 0.977 94 T CB 0.772 69.636 68.868 -0.007 0.000 0.979 94 T HN 0.135 nan 8.240 nan 0.000 0.446 95 L N 2.782 123.963 121.223 -0.071 0.000 2.295 95 L HA 0.727 4.776 4.340 -0.485 0.000 0.285 95 L C 0.301 177.141 176.870 -0.051 0.000 1.035 95 L CA -0.628 54.142 54.840 -0.116 0.000 0.806 95 L CB 1.652 43.540 42.059 -0.285 0.000 1.214 95 L HN 0.653 nan 8.230 nan 0.000 0.426 96 S N 2.591 118.283 115.700 -0.014 0.000 2.536 96 S HA 0.417 4.596 4.470 -0.485 0.000 0.287 96 S C -0.106 174.538 174.600 0.074 0.000 1.101 96 S CA -0.578 57.642 58.200 0.033 0.000 0.950 96 S CB 1.462 64.683 63.200 0.036 0.000 1.056 96 S HN 0.709 nan 8.310 nan 0.000 0.481 97 N N 0.724 119.495 118.700 0.118 0.000 2.714 97 N HA -0.158 4.291 4.740 -0.485 0.000 0.253 97 N C -0.360 175.306 175.510 0.260 0.000 1.024 97 N CA 1.108 54.283 53.050 0.208 0.000 0.726 97 N CB -1.784 36.817 38.487 0.190 0.000 0.908 97 N HN 1.276 nan 8.380 nan 0.000 0.542 98 V N -2.310 117.722 119.914 0.197 0.000 3.166 98 V HA 0.748 4.577 4.120 -0.485 0.000 0.317 98 V C 0.293 176.487 176.094 0.167 0.000 1.136 98 V CA -0.895 61.456 62.300 0.084 0.000 1.035 98 V CB 2.171 33.990 31.823 -0.006 0.000 1.110 98 V HN 0.285 nan 8.190 nan 0.000 0.450 99 K N 1.248 121.610 120.400 -0.063 0.000 2.604 99 K HA 0.609 4.638 4.320 -0.485 0.000 0.247 99 K C -1.509 175.020 176.600 -0.119 0.000 0.956 99 K CA -0.568 55.609 56.287 -0.183 0.000 0.896 99 K CB 1.829 33.997 32.500 -0.554 0.000 1.131 99 K HN 0.701 nan 8.250 nan 0.000 0.440 100 V N 6.611 126.504 119.914 -0.036 0.000 2.521 100 V HA 0.067 3.896 4.120 -0.485 0.000 0.286 100 V C 1.280 177.313 176.094 -0.102 0.000 1.034 100 V CA 0.244 62.517 62.300 -0.044 0.000 1.045 100 V CB 0.867 32.631 31.823 -0.099 0.000 0.974 100 V HN 0.812 nan 8.190 nan 0.000 0.480 101 I N 2.504 123.040 120.570 -0.057 0.000 2.927 101 I HA 0.150 4.029 4.170 -0.485 0.000 0.268 101 I C 0.761 176.836 176.117 -0.070 0.000 1.153 101 I CA 0.532 61.779 61.300 -0.089 0.000 1.459 101 I CB 0.391 38.347 38.000 -0.073 0.000 1.149 101 I HN 0.645 nan 8.210 nan 0.000 0.443 102 Q N 0.361 120.164 119.800 0.005 0.000 2.472 102 Q HA 0.525 4.574 4.340 -0.485 0.000 0.281 102 Q C -1.736 174.317 176.000 0.089 0.000 0.997 102 Q CA -0.351 55.455 55.803 0.005 0.000 0.828 102 Q CB 2.056 30.757 28.738 -0.061 0.000 1.443 102 Q HN 0.150 nan 8.270 nan 0.000 0.390 103 I N 3.320 123.920 120.570 0.049 0.000 2.382 103 I HA 0.497 4.376 4.170 -0.485 0.000 0.285 103 I C -0.470 175.682 176.117 0.058 0.000 1.007 103 I CA -0.802 60.539 61.300 0.069 0.000 1.142 103 I CB 1.351 39.369 38.000 0.029 0.000 1.289 103 I HN 0.493 nan 8.210 nan 0.000 0.453 104 N N 3.593 122.361 118.700 0.113 0.000 2.741 104 N HA 0.872 5.321 4.740 -0.485 0.000 0.310 104 N C 0.029 175.556 175.510 0.029 0.000 1.295 104 N CA -0.548 52.533 53.050 0.051 0.000 0.893 104 N CB 1.923 40.485 38.487 0.126 0.000 1.247 104 N HN 0.755 nan 8.380 nan 0.000 0.596 105 G N -1.484 107.313 108.800 -0.007 0.000 2.325 105 G HA2 0.445 4.114 3.960 -0.485 0.000 0.295 105 G HA3 0.445 4.114 3.960 -0.485 0.000 0.295 105 G C -1.783 173.115 174.900 -0.003 0.000 1.274 105 G CA -0.378 44.724 45.100 0.004 0.000 0.857 105 G HN 0.422 nan 8.290 nan 0.000 0.499 106 S N -1.038 114.675 115.700 0.021 0.000 2.541 106 S HA 0.913 5.092 4.470 -0.485 0.000 0.280 106 S C -0.292 174.344 174.600 0.060 0.000 1.112 106 S CA 0.150 58.371 58.200 0.035 0.000 0.925 106 S CB 1.643 64.870 63.200 0.044 0.000 1.067 106 S HN 1.862 nan 8.310 nan 0.000 0.479 107 A N 1.193 124.053 122.820 0.067 0.000 2.572 107 A HA 0.960 4.989 4.320 -0.485 0.000 0.295 107 A C 0.133 177.757 177.584 0.068 0.000 1.072 107 A CA -0.243 51.844 52.037 0.084 0.000 0.691 107 A CB 1.353 20.417 19.000 0.106 0.000 1.291 107 A HN 0.964 nan 8.150 nan 0.000 0.404 108 G N -0.633 108.193 108.800 0.044 0.000 3.190 108 G HA2 0.409 4.078 3.960 -0.485 0.000 0.191 108 G HA3 0.409 4.078 3.960 -0.485 0.000 0.191 108 G C -0.151 174.721 174.900 -0.047 0.000 1.523 108 G CA 0.555 45.655 45.100 0.000 0.000 0.842 108 G HN 0.470 nan 8.290 nan 0.000 0.782 109 D N -0.427 119.866 120.400 -0.179 0.000 2.269 109 D HA 0.141 4.490 4.640 -0.485 0.000 0.208 109 D C -0.088 176.013 176.300 -0.331 0.000 0.963 109 D CA 1.052 54.864 54.000 -0.313 0.000 0.864 109 D CB 0.240 40.711 40.800 -0.549 0.000 0.936 109 D HN 0.183 nan 8.370 nan 0.000 0.505 110 Y N -0.726 119.510 120.300 -0.108 0.000 2.662 110 Y HA 0.392 4.651 4.550 -0.485 0.000 0.335 110 Y C -0.222 175.647 175.900 -0.052 0.000 1.066 110 Y CA -1.559 56.465 58.100 -0.126 0.000 1.116 110 Y CB 0.496 38.723 38.460 -0.388 0.000 1.308 110 Y HN -0.335 nan 8.280 nan 0.000 0.502 111 L N 2.020 123.353 121.223 0.183 0.000 2.363 111 L HA 0.270 4.319 4.340 -0.485 0.000 0.286 111 L C 0.091 177.061 176.870 0.165 0.000 1.106 111 L CA 0.256 55.180 54.840 0.139 0.000 0.859 111 L CB -0.404 41.728 42.059 0.122 0.000 1.223 111 L HN 0.609 nan 8.230 nan 0.000 0.446 112 D N 1.052 121.559 120.400 0.178 0.000 2.123 112 D HA -0.017 4.332 4.640 -0.485 0.000 0.200 112 D C 0.199 176.582 176.300 0.138 0.000 0.976 112 D CA 1.567 55.709 54.000 0.237 0.000 0.831 112 D CB 0.226 41.146 40.800 0.199 0.000 0.974 112 D HN 0.627 nan 8.370 nan 0.000 0.469 113 S N -1.134 114.622 115.700 0.094 0.000 2.547 113 S HA 0.556 4.735 4.470 -0.485 0.000 0.270 113 S C -1.409 173.219 174.600 0.048 0.000 1.150 113 S CA -1.101 57.134 58.200 0.058 0.000 0.850 113 S CB 1.245 64.468 63.200 0.039 0.000 1.118 113 S HN 0.023 nan 8.310 nan 0.000 0.461 114 L N 1.641 122.885 121.223 0.036 0.000 2.346 114 L HA 0.615 4.664 4.340 -0.485 0.000 0.276 114 L C -1.110 175.767 176.870 0.011 0.000 1.006 114 L CA -0.610 54.249 54.840 0.031 0.000 0.817 114 L CB 1.826 43.907 42.059 0.038 0.000 1.272 114 L HN 0.731 nan 8.230 nan 0.000 0.421 115 D N 3.817 124.228 120.400 0.019 0.000 2.460 115 D HA 0.338 4.687 4.640 -0.485 0.000 0.232 115 D C -0.696 175.593 176.300 -0.018 0.000 1.079 115 D CA -0.330 53.655 54.000 -0.025 0.000 0.864 115 D CB 1.038 41.853 40.800 0.025 0.000 1.048 115 D HN 0.098 nan 8.370 nan 0.000 0.523 116 I N 4.160 124.691 120.570 -0.064 0.000 2.315 116 I HA 0.199 4.078 4.170 -0.485 0.000 0.291 116 I C -0.355 175.784 176.117 0.036 0.000 1.006 116 I CA -0.595 60.719 61.300 0.024 0.000 1.265 116 I CB 0.312 38.291 38.000 -0.036 0.000 1.387 116 I HN 0.255 nan 8.210 nan 0.000 0.475 117 Y N 7.624 128.000 120.300 0.126 0.000 2.331 117 Y HA 0.504 4.760 4.550 -0.490 0.000 0.338 117 Y C -0.077 175.888 175.900 0.108 0.000 0.992 117 Y CA -0.482 57.660 58.100 0.071 0.000 1.121 117 Y CB 1.191 39.642 38.460 -0.016 0.000 1.184 117 Y HN 0.497 nan 8.280 nan 0.000 0.469 118 Y N -0.778 119.499 120.300 -0.038 0.000 2.624 118 Y HA 0.546 4.790 4.550 -0.511 0.000 0.334 118 Y C -1.357 174.428 175.900 -0.192 0.000 1.155 118 Y CA -1.906 56.116 58.100 -0.129 0.000 1.046 118 Y CB 1.162 39.539 38.460 -0.137 0.000 1.316 118 Y HN 0.499 nan 8.280 nan 0.000 0.457 119 E N 1.611 121.692 120.200 -0.199 0.000 2.200 119 E HA 0.297 4.356 4.350 -0.485 0.000 0.283 119 E C -1.212 175.127 176.600 -0.435 0.000 1.015 119 E CA -0.845 55.303 56.400 -0.419 0.000 0.819 119 E CB 1.100 30.462 29.700 -0.564 0.000 1.081 119 E HN 0.603 nan 8.360 nan 0.000 0.397 120 Q N 3.729 123.312 119.800 -0.360 0.000 2.331 120 Q HA 0.224 4.273 4.340 -0.485 0.000 0.257 120 Q C -1.808 174.054 176.000 -0.230 0.000 0.957 120 Q CA -0.222 55.476 55.803 -0.174 0.000 0.923 120 Q CB 0.402 29.121 28.738 -0.033 0.000 1.212 120 Q HN 0.415 nan 8.270 nan 0.000 0.443 121 Y N 0.000 120.335 120.300 0.058 0.000 2.660 121 Y HA 0.000 4.611 4.550 0.102 0.000 0.201 121 Y CA 0.000 58.121 58.100 0.036 0.000 1.940 121 Y CB 0.000 38.483 38.460 0.039 0.000 1.050 121 Y HN 0.000 nan 8.280 nan 0.000 0.758