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 2dxc_1_G DATA FIRST_RESID 7 DATA SEQUENCE KPVWDRTHHA KMATGIGDPQ CFKGMAGKSK FNVGDRVRIK DLPDLFYTRT DATA SEQUENCE MTYTRGATGT IVRLVYESPA AEDEAFGNEE NVEWFYSIVF AQKDLWPEYS DATA SEQUENCE DTFANDTLET EIPERYLEKA 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.563 176.600 -0.062 0.000 0.988 7 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 7 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 8 P HA 0.092 nan 4.420 nan 0.000 0.260 8 P C -0.867 176.269 177.300 -0.274 0.000 1.172 8 P CA 0.194 63.148 63.100 -0.244 0.000 0.760 8 P CB 0.492 32.041 31.700 -0.252 0.000 0.773 9 V N 4.178 123.878 119.914 -0.356 0.000 2.448 9 V HA 0.311 4.431 4.120 0.001 0.000 0.295 9 V C -0.625 175.259 176.094 -0.350 0.000 1.025 9 V CA -0.585 61.584 62.300 -0.218 0.000 0.859 9 V CB 1.068 32.832 31.823 -0.098 0.000 0.988 9 V HN 0.558 nan 8.190 nan 0.000 0.431 10 W N 2.414 123.716 121.300 0.003 0.000 2.361 10 W HA 0.415 5.075 4.660 0.001 0.000 0.309 10 W C 0.306 176.833 176.519 0.014 0.000 1.122 10 W CA -0.588 56.760 57.345 0.004 0.000 1.208 10 W CB 0.606 30.067 29.460 0.001 0.000 1.246 10 W HN 0.460 nan 8.180 nan 0.000 0.490 11 D N 3.202 123.718 120.400 0.193 0.000 2.344 11 D HA 0.067 4.708 4.640 0.001 0.000 0.253 11 D C 0.823 177.233 176.300 0.183 0.000 1.255 11 D CA 0.176 54.266 54.000 0.150 0.000 0.894 11 D CB 0.664 41.534 40.800 0.117 0.000 1.067 11 D HN 0.432 nan 8.370 nan 0.000 0.492 12 R N 1.570 122.161 120.500 0.152 0.000 2.317 12 R HA 0.029 4.369 4.340 0.001 0.000 0.208 12 R C 1.445 177.814 176.300 0.116 0.000 0.914 12 R CA 0.548 56.725 56.100 0.129 0.000 1.060 12 R CB 0.401 30.758 30.300 0.095 0.000 1.015 12 R HN 0.444 nan 8.270 nan 0.000 0.498 13 T N -3.676 110.952 114.554 0.123 0.000 2.971 13 T HA -0.009 4.341 4.350 0.001 0.000 0.252 13 T C 1.637 176.399 174.700 0.103 0.000 1.022 13 T CA -0.095 62.060 62.100 0.092 0.000 0.980 13 T CB -0.052 68.851 68.868 0.058 0.000 1.044 13 T HN 0.189 nan 8.240 nan 0.000 0.501 14 H N 1.461 120.575 119.070 0.073 0.000 2.265 14 H HA -0.252 4.305 4.556 0.001 0.000 0.293 14 H C 2.228 177.603 175.328 0.079 0.000 1.089 14 H CA 2.623 58.715 56.048 0.073 0.000 1.244 14 H CB -0.573 29.247 29.762 0.097 0.000 1.355 14 H HN 0.565 nan 8.280 nan 0.000 0.485 15 H N 0.314 119.446 119.070 0.105 0.000 2.319 15 H HA -0.064 4.492 4.556 0.001 0.000 0.299 15 H C 2.321 177.599 175.328 -0.084 0.000 1.092 15 H CA 2.343 58.403 56.048 0.021 0.000 1.302 15 H CB -0.514 29.304 29.762 0.094 0.000 1.373 15 H HN 0.455 nan 8.280 nan 0.000 0.497 16 A N 0.894 123.676 122.820 -0.063 0.000 1.877 16 A HA -0.198 4.122 4.320 0.001 0.000 0.216 16 A C 2.273 179.749 177.584 -0.179 0.000 1.186 16 A CA 1.953 53.912 52.037 -0.131 0.000 0.620 16 A CB -0.438 18.544 19.000 -0.031 0.000 0.822 16 A HN 0.525 nan 8.150 nan 0.000 0.443 17 K N -1.056 119.254 120.400 -0.152 0.000 2.147 17 K HA -0.129 4.191 4.320 0.001 0.000 0.205 17 K C 2.127 178.595 176.600 -0.220 0.000 1.049 17 K CA 1.684 57.877 56.287 -0.156 0.000 0.936 17 K CB -0.269 32.156 32.500 -0.125 0.000 0.722 17 K HN 0.696 nan 8.250 nan 0.000 0.446 18 M N -0.176 119.231 119.600 -0.322 0.000 2.236 18 M HA -0.002 4.479 4.480 0.001 0.000 0.266 18 M C 1.807 177.887 176.300 -0.366 0.000 1.070 18 M CA 1.486 56.570 55.300 -0.359 0.000 1.137 18 M CB 0.190 32.508 32.600 -0.469 0.000 1.378 18 M HN 0.079 nan 8.290 nan 0.000 0.426 19 A N -0.290 122.266 122.820 -0.440 0.000 2.220 19 A HA 0.208 4.528 4.320 0.001 0.000 0.211 19 A C 0.803 178.221 177.584 -0.275 0.000 1.176 19 A CA 0.072 51.858 52.037 -0.418 0.000 0.834 19 A CB -0.493 18.147 19.000 -0.600 0.000 0.868 19 A HN 0.421 nan 8.150 nan 0.000 0.488 20 T N 0.706 115.125 114.554 -0.226 0.000 2.871 20 T HA 0.377 4.728 4.350 0.001 0.000 0.296 20 T C 1.451 176.076 174.700 -0.125 0.000 0.998 20 T CA 1.320 63.329 62.100 -0.150 0.000 1.162 20 T CB 0.442 69.238 68.868 -0.119 0.000 0.947 20 T HN 1.326 nan 8.240 nan 0.000 0.536 21 G N 2.831 111.571 108.800 -0.101 0.000 2.189 21 G HA2 -0.247 3.714 3.960 0.001 0.000 0.267 21 G HA3 -0.247 3.714 3.960 0.001 0.000 0.267 21 G C 0.736 175.582 174.900 -0.090 0.000 0.975 21 G CA 0.328 45.379 45.100 -0.082 0.000 0.644 21 G HN 0.629 nan 8.290 nan 0.000 0.537 22 I N -0.156 120.343 120.570 -0.119 0.000 3.570 22 I HA 0.462 4.632 4.170 0.001 0.000 0.270 22 I C 1.608 177.647 176.117 -0.130 0.000 1.162 22 I CA 1.815 63.039 61.300 -0.126 0.000 1.413 22 I CB -0.833 37.069 38.000 -0.163 0.000 1.437 22 I HN 1.401 nan 8.210 nan 0.000 0.457 23 G N 1.777 110.481 108.800 -0.161 0.000 2.612 23 G HA2 -0.088 3.873 3.960 0.001 0.000 0.686 23 G HA3 -0.088 3.873 3.960 0.001 0.000 0.686 23 G C -1.387 173.403 174.900 -0.183 0.000 1.274 23 G CA -0.513 44.501 45.100 -0.144 0.000 0.849 23 G HN 0.232 nan 8.290 nan 0.000 0.595 24 D N 0.118 120.440 120.400 -0.130 0.000 2.649 24 D HA 0.635 5.275 4.640 0.001 0.000 0.249 24 D C -0.921 175.303 176.300 -0.126 0.000 1.112 24 D CA -1.655 52.286 54.000 -0.098 0.000 0.850 24 D CB 2.024 42.848 40.800 0.041 0.000 1.399 24 D HN 0.215 nan 8.370 nan 0.000 0.503 25 P HA 0.056 nan 4.420 nan 0.000 0.255 25 P C 0.621 177.884 177.300 -0.062 0.000 1.301 25 P CA 0.173 63.242 63.100 -0.051 0.000 0.817 25 P CB 0.734 32.268 31.700 -0.277 0.000 1.259 26 Q N 0.379 120.104 119.800 -0.125 0.000 2.152 26 Q HA -0.171 4.170 4.340 0.001 0.000 0.206 26 Q C 2.297 178.193 176.000 -0.173 0.000 0.985 26 Q CA 2.256 57.993 55.803 -0.110 0.000 0.863 26 Q CB -1.489 27.187 28.738 -0.102 0.000 0.904 26 Q HN 0.538 nan 8.270 nan 0.000 0.422 27 C N -1.281 117.817 119.300 -0.336 0.000 2.443 27 C HA -0.006 4.455 4.460 0.001 0.000 0.290 27 C C 1.533 176.209 174.990 -0.524 0.000 1.476 27 C CA -0.209 58.521 59.018 -0.479 0.000 1.772 27 C CB -1.456 25.882 27.740 -0.671 0.000 1.714 27 C HN 0.257 nan 8.230 nan 0.000 0.562 28 F N 0.663 120.569 119.950 -0.075 0.000 2.678 28 F HA 0.345 4.873 4.527 0.001 0.000 0.305 28 F C 1.294 177.032 175.800 -0.104 0.000 1.090 28 F CA -0.669 57.288 58.000 -0.071 0.000 1.272 28 F CB -0.374 38.584 39.000 -0.070 0.000 1.060 28 F HN 0.078 nan 8.300 nan 0.000 0.576 29 K N 0.626 121.037 120.400 0.018 0.000 2.511 29 K HA 0.229 4.549 4.320 0.001 0.000 0.280 29 K C 1.386 177.976 176.600 -0.016 0.000 1.008 29 K CA 1.197 57.467 56.287 -0.028 0.000 1.050 29 K CB 0.053 32.544 32.500 -0.015 0.000 0.889 29 K HN 0.451 nan 8.250 nan 0.000 0.484 30 G N 3.717 112.495 108.800 -0.037 0.000 2.205 30 G HA2 -0.314 3.647 3.960 0.001 0.000 0.261 30 G HA3 -0.314 3.647 3.960 0.001 0.000 0.261 30 G C 0.723 175.635 174.900 0.019 0.000 0.980 30 G CA 0.597 45.709 45.100 0.021 0.000 0.632 30 G HN 0.659 nan 8.290 nan 0.000 0.533 31 M N 0.393 119.992 119.600 -0.002 0.000 2.558 31 M HA 0.332 4.812 4.480 0.001 0.000 0.255 31 M C 2.567 178.868 176.300 0.002 0.000 1.113 31 M CA 1.261 56.577 55.300 0.028 0.000 1.097 31 M CB 0.156 32.807 32.600 0.085 0.000 1.426 31 M HN 0.452 nan 8.290 nan 0.000 0.488 32 A N 0.362 123.134 122.820 -0.079 0.000 2.132 32 A HA 0.475 4.796 4.320 0.001 0.000 0.213 32 A C 1.375 179.033 177.584 0.122 0.000 1.154 32 A CA 0.800 52.801 52.037 -0.059 0.000 0.753 32 A CB -0.437 18.334 19.000 -0.383 0.000 0.826 32 A HN 0.531 nan 8.150 nan 0.000 0.469 33 G N -0.284 108.612 108.800 0.160 0.000 2.584 33 G HA2 -0.254 3.706 3.960 0.001 0.000 0.229 33 G HA3 -0.254 3.706 3.960 0.001 0.000 0.229 33 G C -0.029 175.083 174.900 0.353 0.000 1.320 33 G CA 0.022 45.245 45.100 0.206 0.000 0.891 33 G HN 0.668 nan 8.290 nan 0.000 0.573 34 K N 0.712 121.250 120.400 0.229 0.000 2.350 34 K HA 0.478 4.799 4.320 0.001 0.000 0.279 34 K C 1.131 177.821 176.600 0.149 0.000 1.027 34 K CA 0.405 56.791 56.287 0.165 0.000 0.969 34 K CB 0.227 32.764 32.500 0.060 0.000 0.954 34 K HN 1.022 nan 8.250 nan 0.000 0.474 35 S N 2.897 118.533 115.700 -0.107 0.000 2.565 35 S HA 0.074 4.545 4.470 0.001 0.000 0.276 35 S C 0.870 175.402 174.600 -0.113 0.000 1.326 35 S CA -0.523 57.505 58.200 -0.287 0.000 1.045 35 S CB 1.639 64.306 63.200 -0.888 0.000 0.918 35 S HN 0.807 nan 8.310 nan 0.000 0.505 36 K N 1.048 121.417 120.400 -0.053 0.000 2.228 36 K HA 0.116 4.437 4.320 0.001 0.000 0.202 36 K C -0.672 175.511 176.600 -0.695 0.000 1.051 36 K CA 0.741 56.797 56.287 -0.385 0.000 0.960 36 K CB 0.022 32.219 32.500 -0.505 0.000 0.743 36 K HN 0.677 nan 8.250 nan 0.000 0.458 37 F N -0.640 119.293 119.950 -0.028 0.000 2.631 37 F HA 0.379 4.907 4.527 0.001 0.000 0.328 37 F C -0.449 175.336 175.800 -0.026 0.000 1.067 37 F CA -1.108 56.819 58.000 -0.120 0.000 0.969 37 F CB 1.645 40.409 39.000 -0.392 0.000 1.332 37 F HN -0.179 nan 8.300 nan 0.000 0.490 38 N N -1.362 117.431 118.700 0.155 0.000 2.455 38 N HA 0.558 5.299 4.740 0.001 0.000 0.278 38 N C -1.733 173.811 175.510 0.057 0.000 1.291 38 N CA -0.899 52.195 53.050 0.073 0.000 0.780 38 N CB 1.914 40.404 38.487 0.005 0.000 1.520 38 N HN 0.198 nan 8.380 nan 0.000 0.486 39 V N 1.091 121.024 119.914 0.032 0.000 2.644 39 V HA 0.207 4.327 4.120 0.001 0.000 0.305 39 V C 1.475 177.565 176.094 -0.006 0.000 1.053 39 V CA 1.879 64.187 62.300 0.014 0.000 1.186 39 V CB 0.016 31.842 31.823 0.005 0.000 0.895 39 V HN 1.059 nan 8.190 nan 0.000 0.490 40 G N 3.656 112.441 108.800 -0.025 0.000 2.258 40 G HA2 -0.188 3.773 3.960 0.001 0.000 0.233 40 G HA3 -0.188 3.773 3.960 0.001 0.000 0.233 40 G C -0.036 174.836 174.900 -0.048 0.000 1.006 40 G CA 0.017 45.096 45.100 -0.035 0.000 0.620 40 G HN 0.675 nan 8.290 nan 0.000 0.511 41 D N 1.282 121.654 120.400 -0.046 0.000 2.414 41 D HA 0.413 5.054 4.640 0.001 0.000 0.242 41 D C 0.822 177.045 176.300 -0.128 0.000 1.129 41 D CA 0.172 54.139 54.000 -0.056 0.000 0.885 41 D CB 0.482 41.279 40.800 -0.006 0.000 1.198 41 D HN 0.159 nan 8.370 nan 0.000 0.437 42 R N 1.315 121.746 120.500 -0.115 0.000 2.229 42 R HA 0.387 4.728 4.340 0.001 0.000 0.328 42 R C -0.433 175.749 176.300 -0.196 0.000 1.009 42 R CA -0.642 55.371 56.100 -0.145 0.000 0.864 42 R CB 0.885 31.130 30.300 -0.091 0.000 1.085 42 R HN 0.285 nan 8.270 nan 0.000 0.453 43 V N 0.180 119.932 119.914 -0.270 0.000 2.914 43 V HA 0.653 4.773 4.120 0.001 0.000 0.314 43 V C -0.198 175.777 176.094 -0.198 0.000 1.084 43 V CA -1.291 60.812 62.300 -0.329 0.000 0.963 43 V CB 2.558 34.016 31.823 -0.610 0.000 1.025 43 V HN 0.709 nan 8.190 nan 0.000 0.432 44 R N 2.946 123.358 120.500 -0.147 0.000 2.514 44 R HA 0.633 4.974 4.340 0.001 0.000 0.301 44 R C -0.985 175.286 176.300 -0.047 0.000 0.962 44 R CA -0.909 55.156 56.100 -0.057 0.000 0.882 44 R CB 1.530 31.805 30.300 -0.041 0.000 1.143 44 R HN 0.784 nan 8.270 nan 0.000 0.452 45 I N 4.640 125.213 120.570 0.005 0.000 2.379 45 I HA 0.119 4.290 4.170 0.001 0.000 0.290 45 I C 0.314 176.444 176.117 0.022 0.000 1.063 45 I CA -0.084 61.225 61.300 0.015 0.000 1.351 45 I CB 0.850 38.845 38.000 -0.008 0.000 1.410 45 I HN 0.561 nan 8.210 nan 0.000 0.505 46 K N 4.146 124.585 120.400 0.064 0.000 2.326 46 K HA 0.026 4.347 4.320 0.001 0.000 0.275 46 K C 0.076 176.735 176.600 0.098 0.000 1.018 46 K CA -0.273 56.047 56.287 0.054 0.000 0.962 46 K CB 0.656 33.172 32.500 0.026 0.000 0.953 46 K HN 0.341 nan 8.250 nan 0.000 0.475 47 D N 4.142 124.568 120.400 0.043 0.000 2.631 47 D HA 0.101 4.741 4.640 0.001 0.000 0.227 47 D C -0.460 175.868 176.300 0.046 0.000 1.146 47 D CA -0.203 53.822 54.000 0.041 0.000 1.009 47 D CB -0.264 40.537 40.800 0.001 0.000 1.057 47 D HN 0.301 nan 8.370 nan 0.000 0.509 48 L N 2.095 123.376 121.223 0.095 0.000 2.452 48 L HA 0.319 4.659 4.340 0.001 0.000 0.267 48 L C -1.532 175.364 176.870 0.045 0.000 1.188 48 L CA -1.815 53.039 54.840 0.025 0.000 0.821 48 L CB -0.014 41.985 42.059 -0.100 0.000 1.102 48 L HN 0.147 nan 8.230 nan 0.000 0.470 49 P HA -0.048 nan 4.420 nan 0.000 0.264 49 P C -0.628 176.679 177.300 0.011 0.000 1.183 49 P CA 0.135 63.225 63.100 -0.016 0.000 0.763 49 P CB 0.341 32.013 31.700 -0.047 0.000 0.807 50 D N 1.956 122.355 120.400 -0.002 0.000 2.538 50 D HA 0.077 4.718 4.640 0.001 0.000 0.231 50 D C 0.079 176.377 176.300 -0.003 0.000 1.229 50 D CA -0.397 53.616 54.000 0.022 0.000 0.828 50 D CB -0.589 40.219 40.800 0.014 0.000 1.035 50 D HN 0.071 nan 8.370 nan 0.000 0.495 51 L N 0.787 121.949 121.223 -0.103 0.000 2.540 51 L HA 0.105 4.446 4.340 0.001 0.000 0.276 51 L C 0.384 177.169 176.870 -0.142 0.000 1.212 51 L CA 0.723 55.386 54.840 -0.295 0.000 0.893 51 L CB -0.526 41.180 42.059 -0.589 0.000 1.138 51 L HN 0.083 nan 8.230 nan 0.000 0.491 52 F N 2.145 122.178 119.950 0.138 0.000 2.574 52 F HA -0.332 4.195 4.527 0.001 0.000 0.630 52 F C -0.022 176.015 175.800 0.394 0.000 0.496 52 F CA 1.830 59.965 58.000 0.225 0.000 0.836 52 F CB -1.919 37.195 39.000 0.189 0.000 1.679 52 F HN 0.616 nan 8.300 nan 0.000 0.260 53 Y N -0.986 119.525 120.300 0.352 0.000 2.583 53 Y HA 0.482 5.033 4.550 0.001 0.000 0.330 53 Y C -0.453 175.576 175.900 0.214 0.000 1.185 53 Y CA -0.584 57.688 58.100 0.286 0.000 1.107 53 Y CB 1.647 40.346 38.460 0.397 0.000 1.344 53 Y HN 0.161 nan 8.280 nan 0.000 0.463 54 T N 4.288 118.555 114.554 -0.480 0.000 2.907 54 T HA 0.453 4.804 4.350 0.001 0.000 0.344 54 T C -0.960 173.409 174.700 -0.552 0.000 1.675 54 T CA -0.645 61.235 62.100 -0.368 0.000 1.076 54 T CB 1.130 69.930 68.868 -0.114 0.000 1.483 54 T HN 0.771 nan 8.240 nan 0.000 0.487 55 R N 1.469 121.742 120.500 -0.378 0.000 2.596 55 R HA 0.235 4.576 4.340 0.001 0.000 0.369 55 R C -0.312 175.829 176.300 -0.265 0.000 1.042 55 R CA -0.227 55.708 56.100 -0.275 0.000 1.120 55 R CB 0.895 31.115 30.300 -0.133 0.000 1.353 55 R HN 0.471 nan 8.270 nan 0.000 0.564 56 T N 2.243 116.553 114.554 -0.408 0.000 2.929 56 T HA 0.270 4.620 4.350 0.001 0.000 0.331 56 T C 0.017 174.447 174.700 -0.450 0.000 1.120 56 T CA -0.581 61.185 62.100 -0.556 0.000 0.973 56 T CB 0.506 68.677 68.868 -1.161 0.000 1.036 56 T HN -0.071 nan 8.240 nan 0.000 0.502 57 M N 2.034 121.374 119.600 -0.434 0.000 2.226 57 M HA 0.003 4.484 4.480 0.001 0.000 0.352 57 M C 1.966 178.000 176.300 -0.443 0.000 1.226 57 M CA 0.624 55.650 55.300 -0.457 0.000 0.943 57 M CB -0.258 31.878 32.600 -0.773 0.000 1.805 57 M HN 0.417 nan 8.290 nan 0.000 0.465 58 T N 1.831 116.247 114.554 -0.230 0.000 2.759 58 T HA -0.198 4.152 4.350 0.001 0.000 0.269 58 T C 1.357 175.978 174.700 -0.132 0.000 1.042 58 T CA 2.048 64.067 62.100 -0.135 0.000 1.140 58 T CB -0.567 68.288 68.868 -0.023 0.000 0.864 58 T HN 0.766 nan 8.240 nan 0.000 0.455 59 Y N 2.265 122.513 120.300 -0.088 0.000 2.569 59 Y HA -0.034 4.517 4.550 0.001 0.000 0.293 59 Y C 2.258 177.937 175.900 -0.367 0.000 1.144 59 Y CA 1.010 59.018 58.100 -0.153 0.000 1.321 59 Y CB -1.467 37.017 38.460 0.039 0.000 0.982 59 Y HN 0.253 nan 8.280 nan 0.000 0.558 60 T N -2.686 111.527 114.554 -0.568 0.000 3.037 60 T HA 0.194 4.544 4.350 0.001 0.000 0.251 60 T C 0.761 175.224 174.700 -0.396 0.000 1.079 60 T CA -0.483 61.238 62.100 -0.630 0.000 1.067 60 T CB -0.144 68.287 68.868 -0.729 0.000 0.948 60 T HN 0.023 nan 8.240 nan 0.000 0.496 61 R N 1.781 122.117 120.500 -0.273 0.000 2.502 61 R HA 0.362 4.702 4.340 0.001 0.000 0.292 61 R C 1.686 177.909 176.300 -0.128 0.000 0.998 61 R CA 0.682 56.687 56.100 -0.159 0.000 1.056 61 R CB -0.954 29.281 30.300 -0.108 0.000 0.939 61 R HN 0.602 nan 8.270 nan 0.000 0.411 62 G N 0.547 109.297 108.800 -0.084 0.000 2.179 62 G HA2 -0.324 3.637 3.960 0.001 0.000 0.260 62 G HA3 -0.324 3.637 3.960 0.001 0.000 0.260 62 G C 0.329 175.188 174.900 -0.068 0.000 0.977 62 G CA 0.357 45.418 45.100 -0.064 0.000 0.641 62 G HN 0.916 nan 8.290 nan 0.000 0.533 63 A N -0.400 122.359 122.820 -0.100 0.000 2.286 63 A HA 0.794 5.114 4.320 0.001 0.000 0.286 63 A C 0.422 178.062 177.584 0.095 0.000 1.097 63 A CA 0.854 52.849 52.037 -0.069 0.000 0.821 63 A CB 0.812 19.652 19.000 -0.268 0.000 1.076 63 A HN 0.712 nan 8.150 nan 0.000 0.490 64 T N 0.473 115.107 114.554 0.133 0.000 2.807 64 T HA 0.670 5.021 4.350 0.001 0.000 0.279 64 T C 0.305 175.064 174.700 0.097 0.000 0.993 64 T CA 0.214 62.370 62.100 0.094 0.000 0.970 64 T CB 1.635 70.505 68.868 0.004 0.000 0.950 64 T HN 1.151 nan 8.240 nan 0.000 0.441 65 G N 1.081 109.787 108.800 -0.158 0.000 2.949 65 G HA2 0.671 4.632 3.960 0.001 0.000 0.285 65 G HA3 0.671 4.632 3.960 0.001 0.000 0.285 65 G C -1.186 173.484 174.900 -0.382 0.000 1.395 65 G CA -0.650 44.154 45.100 -0.492 0.000 0.901 65 G HN 0.594 nan 8.290 nan 0.000 0.519 66 T N 0.964 115.291 114.554 -0.379 0.000 2.792 66 T HA 0.446 4.797 4.350 0.001 0.000 0.280 66 T C 0.226 174.779 174.700 -0.245 0.000 0.990 66 T CA -0.113 61.837 62.100 -0.250 0.000 0.960 66 T CB 1.166 69.936 68.868 -0.162 0.000 0.939 66 T HN 0.345 nan 8.240 nan 0.000 0.439 67 I N 3.599 124.048 120.570 -0.202 0.000 2.533 67 I HA 0.065 4.235 4.170 0.001 0.000 0.284 67 I C 1.424 177.503 176.117 -0.063 0.000 1.109 67 I CA 0.017 61.239 61.300 -0.129 0.000 1.412 67 I CB 0.936 38.875 38.000 -0.101 0.000 1.396 67 I HN 0.534 nan 8.210 nan 0.000 0.543 68 V N 2.994 122.887 119.914 -0.034 0.000 3.605 68 V HA 0.412 4.533 4.120 0.001 0.000 0.284 68 V C 0.457 176.561 176.094 0.015 0.000 1.386 68 V CA -0.074 62.217 62.300 -0.015 0.000 1.053 68 V CB -0.064 31.746 31.823 -0.022 0.000 0.857 68 V HN 0.891 nan 8.190 nan 0.000 0.436 69 R N -0.096 120.429 120.500 0.041 0.000 2.725 69 R HA 0.453 4.794 4.340 0.001 0.000 0.254 69 R C -2.430 173.903 176.300 0.054 0.000 1.076 69 R CA -0.751 55.375 56.100 0.045 0.000 0.940 69 R CB 1.592 31.918 30.300 0.042 0.000 1.260 69 R HN 0.200 nan 8.270 nan 0.000 0.466 70 L N 5.297 126.525 121.223 0.009 0.000 2.288 70 L HA 0.204 4.544 4.340 0.001 0.000 0.283 70 L C 1.432 178.330 176.870 0.046 0.000 1.072 70 L CA 0.029 54.823 54.840 -0.077 0.000 0.862 70 L CB 1.454 43.355 42.059 -0.264 0.000 1.245 70 L HN 0.661 nan 8.230 nan 0.000 0.432 71 V N 2.398 122.292 119.914 -0.034 0.000 2.379 71 V HA 0.030 4.150 4.120 0.001 0.000 0.245 71 V C 0.278 176.415 176.094 0.071 0.000 1.044 71 V CA 1.166 63.443 62.300 -0.038 0.000 1.036 71 V CB -1.051 30.655 31.823 -0.194 0.000 0.664 71 V HN 0.701 nan 8.190 nan 0.000 0.453 72 Y N -2.338 118.070 120.300 0.180 0.000 3.007 72 Y HA 0.716 5.266 4.550 0.001 0.000 0.388 72 Y C -1.032 174.751 175.900 -0.196 0.000 1.237 72 Y CA -2.080 56.023 58.100 0.004 0.000 1.136 72 Y CB 0.257 38.679 38.460 -0.063 0.000 1.660 72 Y HN 0.091 nan 8.280 nan 0.000 0.444 73 E N 0.793 120.935 120.200 -0.097 0.000 2.212 73 E HA 0.706 5.057 4.350 0.001 0.000 0.268 73 E C -1.235 175.364 176.600 -0.002 0.000 0.902 73 E CA -0.993 55.234 56.400 -0.288 0.000 0.779 73 E CB 2.171 31.496 29.700 -0.625 0.000 1.172 73 E HN 0.728 nan 8.360 nan 0.000 0.409 74 S N 2.222 117.897 115.700 -0.040 0.000 2.597 74 S HA 0.377 4.848 4.470 0.001 0.000 0.274 74 S C -2.969 171.527 174.600 -0.174 0.000 1.132 74 S CA -1.243 56.769 58.200 -0.313 0.000 0.835 74 S CB 1.211 64.159 63.200 -0.419 0.000 1.092 74 S HN 0.126 nan 8.310 nan 0.000 0.457 75 P HA 0.366 nan 4.420 nan 0.000 0.272 75 P C -0.908 176.481 177.300 0.147 0.000 1.223 75 P CA -0.093 62.916 63.100 -0.153 0.000 0.784 75 P CB 0.410 31.954 31.700 -0.260 0.000 0.923 76 A N 2.638 125.590 122.820 0.220 0.000 2.445 76 A HA 0.360 4.680 4.320 0.001 0.000 0.242 76 A C 1.634 179.394 177.584 0.294 0.000 1.075 76 A CA 0.466 52.691 52.037 0.313 0.000 0.777 76 A CB -0.444 18.660 19.000 0.173 0.000 1.013 76 A HN 0.599 nan 8.150 nan 0.000 0.493 77 A N 1.278 124.311 122.820 0.355 0.000 1.972 77 A HA -0.090 4.231 4.320 0.001 0.000 0.219 77 A C 1.653 179.487 177.584 0.417 0.000 1.169 77 A CA 1.998 54.238 52.037 0.338 0.000 0.635 77 A CB -0.531 18.668 19.000 0.332 0.000 0.810 77 A HN 0.874 nan 8.150 nan 0.000 0.446 78 E N 0.368 120.794 120.200 0.376 0.000 2.209 78 E HA -0.143 4.208 4.350 0.001 0.000 0.196 78 E C 1.172 178.032 176.600 0.433 0.000 0.993 78 E CA 1.452 58.124 56.400 0.453 0.000 0.819 78 E CB -0.064 29.816 29.700 0.300 0.000 0.745 78 E HN 0.623 nan 8.360 nan 0.000 0.477 79 D N -0.674 119.906 120.400 0.300 0.000 2.431 79 D HA -0.043 4.597 4.640 0.001 0.000 0.235 79 D C 1.688 178.118 176.300 0.217 0.000 0.980 79 D CA 0.348 54.494 54.000 0.243 0.000 0.912 79 D CB -0.122 40.766 40.800 0.146 0.000 1.056 79 D HN 0.167 nan 8.370 nan 0.000 0.494 80 E N 1.104 121.402 120.200 0.162 0.000 2.118 80 E HA -0.136 4.214 4.350 0.001 0.000 0.195 80 E C 1.812 178.435 176.600 0.038 0.000 0.992 80 E CA 0.967 57.421 56.400 0.090 0.000 0.804 80 E CB 0.068 29.805 29.700 0.063 0.000 0.741 80 E HN 0.113 nan 8.360 nan 0.000 0.458 81 A N -0.441 122.390 122.820 0.019 0.000 2.178 81 A HA -0.089 4.231 4.320 0.001 0.000 0.218 81 A C 1.022 178.283 177.584 -0.538 0.000 1.157 81 A CA 0.720 52.577 52.037 -0.301 0.000 0.689 81 A CB -0.252 18.412 19.000 -0.560 0.000 0.787 81 A HN 0.313 nan 8.150 nan 0.000 0.465 82 F N -1.252 118.688 119.950 -0.016 0.000 2.764 82 F HA 0.402 4.930 4.527 0.001 0.000 0.310 82 F C 1.533 177.355 175.800 0.037 0.000 1.124 82 F CA 0.208 58.206 58.000 -0.002 0.000 1.252 82 F CB 0.445 39.459 39.000 0.024 0.000 1.010 82 F HN 0.262 nan 8.300 nan 0.000 0.518 83 G N 0.973 109.848 108.800 0.125 0.000 2.153 83 G HA2 -0.339 3.622 3.960 0.001 0.000 0.252 83 G HA3 -0.339 3.622 3.960 0.001 0.000 0.252 83 G C -0.210 174.761 174.900 0.117 0.000 0.994 83 G CA -0.090 45.084 45.100 0.124 0.000 0.698 83 G HN 0.489 nan 8.290 nan 0.000 0.521 84 N N 0.542 119.318 118.700 0.127 0.000 2.546 84 N HA 0.481 5.221 4.740 0.001 0.000 0.238 84 N C 0.432 175.988 175.510 0.076 0.000 0.984 84 N CA -0.472 52.636 53.050 0.096 0.000 0.935 84 N CB 0.923 39.476 38.487 0.109 0.000 1.122 84 N HN 0.418 nan 8.380 nan 0.000 0.510 85 E N 1.178 121.415 120.200 0.061 0.000 2.548 85 E HA -0.064 4.287 4.350 0.001 0.000 0.206 85 E C 0.790 177.432 176.600 0.070 0.000 1.005 85 E CA 0.001 56.438 56.400 0.061 0.000 0.951 85 E CB 0.362 30.148 29.700 0.143 0.000 1.035 85 E HN 0.587 nan 8.360 nan 0.000 0.470 86 E N 0.970 121.204 120.200 0.057 0.000 2.268 86 E HA -0.104 4.246 4.350 0.001 0.000 0.195 86 E C 0.163 176.795 176.600 0.052 0.000 0.995 86 E CA 0.725 57.161 56.400 0.060 0.000 0.836 86 E CB -0.137 29.589 29.700 0.044 0.000 0.763 86 E HN 0.065 nan 8.360 nan 0.000 0.491 87 N N 0.846 119.568 118.700 0.035 0.000 2.372 87 N HA 0.332 5.073 4.740 0.001 0.000 0.291 87 N C -1.077 174.434 175.510 0.002 0.000 1.024 87 N CA -0.511 52.556 53.050 0.028 0.000 0.873 87 N CB 2.489 40.996 38.487 0.033 0.000 1.206 87 N HN -0.125 nan 8.380 nan 0.000 0.486 88 V N 1.510 121.425 119.914 0.002 0.000 2.680 88 V HA 0.483 4.604 4.120 0.001 0.000 0.309 88 V C 0.020 176.116 176.094 0.004 0.000 1.052 88 V CA -0.707 61.572 62.300 -0.034 0.000 0.908 88 V CB 2.080 33.874 31.823 -0.049 0.000 1.001 88 V HN 0.765 nan 8.190 nan 0.000 0.431 89 E N 2.148 122.375 120.200 0.046 0.000 2.446 89 E HA 0.447 4.797 4.350 0.001 0.000 0.276 89 E C -1.672 174.990 176.600 0.104 0.000 0.969 89 E CA -1.082 55.368 56.400 0.083 0.000 0.800 89 E CB 1.468 31.241 29.700 0.122 0.000 1.341 89 E HN 0.450 nan 8.360 nan 0.000 0.460 90 W N 0.644 122.022 121.300 0.129 0.000 2.218 90 W HA 0.350 5.011 4.660 0.001 0.000 0.326 90 W C -0.558 175.923 176.519 -0.064 0.000 1.276 90 W CA -0.108 57.236 57.345 -0.003 0.000 1.210 90 W CB 0.562 29.901 29.460 -0.202 0.000 1.143 90 W HN 0.319 nan 8.180 nan 0.000 0.563 91 F N 2.402 122.256 119.950 -0.160 0.000 2.480 91 F HA 0.427 4.955 4.527 0.001 0.000 0.329 91 F C -0.572 174.997 175.800 -0.386 0.000 1.091 91 F CA -1.357 56.509 58.000 -0.224 0.000 0.972 91 F CB 0.870 39.574 39.000 -0.492 0.000 1.150 91 F HN 0.121 nan 8.300 nan 0.000 0.467 92 Y N 0.296 120.639 120.300 0.071 0.000 2.462 92 Y HA 0.432 4.983 4.550 0.001 0.000 0.346 92 Y C 0.005 175.900 175.900 -0.009 0.000 0.976 92 Y CA -1.039 57.073 58.100 0.021 0.000 1.044 92 Y CB 2.183 40.632 38.460 -0.019 0.000 1.230 92 Y HN 0.404 nan 8.280 nan 0.000 0.455 93 S N 3.496 119.273 115.700 0.129 0.000 2.438 93 S HA 0.654 5.125 4.470 0.001 0.000 0.293 93 S C -0.786 173.817 174.600 0.006 0.000 1.141 93 S CA -0.371 57.871 58.200 0.070 0.000 1.080 93 S CB -0.213 63.021 63.200 0.057 0.000 0.978 93 S HN 0.511 nan 8.310 nan 0.000 0.479 94 I N 4.432 124.966 120.570 -0.060 0.000 2.509 94 I HA 0.447 4.618 4.170 0.001 0.000 0.293 94 I C -0.789 175.122 176.117 -0.344 0.000 1.020 94 I CA -0.985 60.154 61.300 -0.268 0.000 1.088 94 I CB 2.209 39.952 38.000 -0.429 0.000 1.267 94 I HN 0.250 nan 8.210 nan 0.000 0.430 95 V N 6.143 125.817 119.914 -0.400 0.000 2.370 95 V HA 0.421 4.542 4.120 0.001 0.000 0.283 95 V C -0.571 175.272 176.094 -0.419 0.000 1.023 95 V CA -0.422 61.716 62.300 -0.270 0.000 0.857 95 V CB 1.160 32.908 31.823 -0.125 0.000 0.985 95 V HN 0.364 nan 8.190 nan 0.000 0.443 96 F N 2.449 122.374 119.950 -0.042 0.000 2.492 96 F HA 0.754 5.282 4.527 0.001 0.000 0.327 96 F C 0.650 176.400 175.800 -0.083 0.000 1.079 96 F CA -0.743 57.212 58.000 -0.074 0.000 0.967 96 F CB 1.541 40.486 39.000 -0.091 0.000 1.169 96 F HN 0.518 nan 8.300 nan 0.000 0.472 97 A N 2.317 125.192 122.820 0.091 0.000 2.366 97 A HA 0.242 4.563 4.320 0.001 0.000 0.272 97 A C 1.080 178.617 177.584 -0.077 0.000 1.135 97 A CA -0.504 51.535 52.037 0.004 0.000 0.804 97 A CB 0.582 19.583 19.000 0.001 0.000 1.064 97 A HN 0.837 nan 8.150 nan 0.000 0.499 98 Q N 1.928 121.615 119.800 -0.188 0.000 2.152 98 Q HA -0.239 4.101 4.340 0.001 0.000 0.206 98 Q C 1.876 177.668 176.000 -0.346 0.000 0.985 98 Q CA 2.267 57.821 55.803 -0.415 0.000 0.863 98 Q CB -0.261 27.851 28.738 -1.043 0.000 0.904 98 Q HN 1.006 nan 8.270 nan 0.000 0.422 99 K N 0.133 120.436 120.400 -0.162 0.000 2.209 99 K HA -0.134 4.186 4.320 0.001 0.000 0.204 99 K C 0.896 177.474 176.600 -0.038 0.000 1.048 99 K CA 1.534 57.836 56.287 0.024 0.000 0.940 99 K CB 0.020 32.575 32.500 0.091 0.000 0.729 99 K HN -0.017 nan 8.250 nan 0.000 0.451 100 D N 0.607 120.945 120.400 -0.104 0.000 2.355 100 D HA 0.058 4.699 4.640 0.001 0.000 0.218 100 D C 1.689 177.831 176.300 -0.263 0.000 1.004 100 D CA 0.578 54.507 54.000 -0.118 0.000 0.880 100 D CB 0.300 41.069 40.800 -0.052 0.000 0.911 100 D HN 0.290 nan 8.370 nan 0.000 0.528 101 L N -1.703 119.228 121.223 -0.486 0.000 2.362 101 L HA 0.169 4.509 4.340 0.001 0.000 0.204 101 L C 0.130 176.458 176.870 -0.903 0.000 1.060 101 L CA 0.164 54.438 54.840 -0.943 0.000 0.827 101 L CB 0.209 41.322 42.059 -1.577 0.000 1.027 101 L HN -0.064 nan 8.230 nan 0.000 0.474 102 W N 0.086 121.369 121.300 -0.028 0.000 2.296 102 W HA 0.381 5.042 4.660 0.001 0.000 0.316 102 W C -1.940 174.628 176.519 0.082 0.000 1.022 102 W CA -1.760 55.606 57.345 0.035 0.000 1.324 102 W CB 0.203 29.714 29.460 0.085 0.000 1.227 102 W HN -0.251 nan 8.180 nan 0.000 0.409 103 P HA -0.303 nan 4.420 nan 0.000 0.217 103 P C 1.572 178.978 177.300 0.176 0.000 1.148 103 P CA 1.850 65.043 63.100 0.153 0.000 0.834 103 P CB 0.305 32.071 31.700 0.110 0.000 0.783 104 E N -1.341 118.986 120.200 0.212 0.000 2.481 104 E HA -0.121 4.229 4.350 0.001 0.000 0.195 104 E C 0.113 176.822 176.600 0.182 0.000 1.047 104 E CA -0.176 56.319 56.400 0.158 0.000 0.867 104 E CB -0.967 28.797 29.700 0.106 0.000 0.858 104 E HN 0.252 nan 8.360 nan 0.000 0.513 105 Y N 2.490 122.888 120.300 0.164 0.000 2.810 105 Y HA -0.063 4.487 4.550 0.001 0.000 0.332 105 Y C 0.746 176.733 175.900 0.144 0.000 1.243 105 Y CA 0.448 58.655 58.100 0.177 0.000 1.537 105 Y CB 0.585 39.182 38.460 0.227 0.000 1.265 105 Y HN -0.078 nan 8.280 nan 0.000 0.572 106 S N 3.408 119.056 115.700 -0.085 0.000 2.564 106 S HA 0.022 4.493 4.470 0.001 0.000 0.278 106 S C 0.834 175.460 174.600 0.044 0.000 1.333 106 S CA -0.765 57.423 58.200 -0.021 0.000 1.048 106 S CB 0.417 63.566 63.200 -0.086 0.000 0.900 106 S HN 0.746 nan 8.310 nan 0.000 0.505 107 D N 3.356 123.760 120.400 0.006 0.000 2.310 107 D HA -0.050 4.590 4.640 0.001 0.000 0.212 107 D C 1.572 177.828 176.300 -0.073 0.000 0.965 107 D CA 0.963 54.972 54.000 0.015 0.000 0.879 107 D CB -0.204 40.596 40.800 -0.000 0.000 0.921 107 D HN 0.596 nan 8.370 nan 0.000 0.510 108 T N 0.199 114.603 114.554 -0.249 0.000 2.833 108 T HA -0.116 4.235 4.350 0.001 0.000 0.269 108 T C 0.705 175.092 174.700 -0.520 0.000 1.054 108 T CA 0.692 62.501 62.100 -0.485 0.000 1.135 108 T CB -0.092 68.277 68.868 -0.832 0.000 0.869 108 T HN 0.097 nan 8.240 nan 0.000 0.466 109 F N 0.557 120.534 119.950 0.046 0.000 2.848 109 F HA 0.604 5.131 4.527 0.001 0.000 0.321 109 F C 1.294 177.220 175.800 0.212 0.000 1.281 109 F CA -1.472 56.596 58.000 0.114 0.000 1.209 109 F CB -0.481 38.580 39.000 0.101 0.000 1.152 109 F HN 0.007 nan 8.300 nan 0.000 0.521 110 A N -0.010 122.947 122.820 0.228 0.000 2.178 110 A HA -0.137 4.184 4.320 0.001 0.000 0.218 110 A C 1.924 179.607 177.584 0.164 0.000 1.157 110 A CA 1.399 53.549 52.037 0.188 0.000 0.689 110 A CB -0.333 18.727 19.000 0.099 0.000 0.787 110 A HN 0.408 nan 8.150 nan 0.000 0.465 111 N N 0.567 119.372 118.700 0.175 0.000 2.299 111 N HA 0.019 4.760 4.740 0.001 0.000 0.187 111 N C -0.728 174.856 175.510 0.122 0.000 1.099 111 N CA 0.100 53.225 53.050 0.124 0.000 0.867 111 N CB 0.000 38.550 38.487 0.104 0.000 0.974 111 N HN 0.355 nan 8.380 nan 0.000 0.477 112 D N 1.203 121.711 120.400 0.180 0.000 2.443 112 D HA 0.080 4.720 4.640 0.001 0.000 0.239 112 D C 0.993 177.308 176.300 0.024 0.000 1.136 112 D CA 0.697 54.774 54.000 0.129 0.000 0.879 112 D CB 0.903 41.846 40.800 0.240 0.000 1.195 112 D HN 0.209 nan 8.370 nan 0.000 0.443 113 T N -1.340 113.231 114.554 0.028 0.000 2.804 113 T HA 0.713 5.063 4.350 0.001 0.000 0.290 113 T C -0.744 173.994 174.700 0.063 0.000 1.099 113 T CA -1.057 61.060 62.100 0.029 0.000 1.011 113 T CB 1.199 70.090 68.868 0.038 0.000 1.291 113 T HN 0.282 nan 8.240 nan 0.000 0.523 114 L N 0.261 121.556 121.223 0.119 0.000 2.438 114 L HA 0.687 5.027 4.340 0.001 0.000 0.270 114 L C -1.027 175.981 176.870 0.229 0.000 0.972 114 L CA -0.494 54.452 54.840 0.178 0.000 0.831 114 L CB 1.893 44.081 42.059 0.214 0.000 1.273 114 L HN 0.977 nan 8.230 nan 0.000 0.405 115 E N 3.178 123.483 120.200 0.176 0.000 2.187 115 E HA 0.598 4.949 4.350 0.001 0.000 0.268 115 E C -1.460 175.246 176.600 0.177 0.000 0.896 115 E CA -0.301 56.185 56.400 0.144 0.000 0.766 115 E CB 2.070 31.818 29.700 0.081 0.000 1.142 115 E HN 0.617 nan 8.360 nan 0.000 0.408 116 T N 2.447 117.113 114.554 0.186 0.000 2.792 116 T HA 0.271 4.621 4.350 0.001 0.000 0.303 116 T C -1.610 173.177 174.700 0.144 0.000 1.310 116 T CA -0.653 61.553 62.100 0.177 0.000 1.007 116 T CB 1.406 70.396 68.868 0.203 0.000 1.335 116 T HN 0.493 nan 8.240 nan 0.000 0.504 117 E N 1.302 121.587 120.200 0.142 0.000 2.204 117 E HA 0.671 5.022 4.350 0.001 0.000 0.276 117 E C -0.874 175.795 176.600 0.115 0.000 0.974 117 E CA -0.635 55.857 56.400 0.154 0.000 0.815 117 E CB 1.878 31.714 29.700 0.226 0.000 1.119 117 E HN 0.407 nan 8.360 nan 0.000 0.393 118 I N 3.369 123.987 120.570 0.081 0.000 2.607 118 I HA 0.278 4.449 4.170 0.001 0.000 0.290 118 I C -2.456 173.599 176.117 -0.102 0.000 1.129 118 I CA -2.392 58.890 61.300 -0.031 0.000 1.042 118 I CB 2.517 40.501 38.000 -0.026 0.000 1.242 118 I HN 0.300 nan 8.210 nan 0.000 0.421 119 P HA 0.093 nan 4.420 nan 0.000 0.275 119 P C 0.354 177.660 177.300 0.009 0.000 1.228 119 P CA -0.104 62.669 63.100 -0.544 0.000 0.786 119 P CB 1.255 32.464 31.700 -0.818 0.000 0.927 120 E N 2.660 122.973 120.200 0.188 0.000 2.169 120 E HA -0.283 4.068 4.350 0.001 0.000 0.202 120 E C 1.921 178.618 176.600 0.162 0.000 1.016 120 E CA 1.666 58.263 56.400 0.328 0.000 0.817 120 E CB -0.057 29.934 29.700 0.484 0.000 0.736 120 E HN 0.428 nan 8.360 nan 0.000 0.462 121 R N -0.842 119.685 120.500 0.045 0.000 2.159 121 R HA -0.188 4.153 4.340 0.001 0.000 0.237 121 R C 1.393 177.580 176.300 -0.189 0.000 1.131 121 R CA 1.773 57.816 56.100 -0.095 0.000 0.982 121 R CB -0.596 29.570 30.300 -0.222 0.000 0.868 121 R HN 0.273 nan 8.270 nan 0.000 0.453 122 Y N 1.059 121.338 120.300 -0.036 0.000 2.482 122 Y HA 0.300 4.850 4.550 0.001 0.000 0.270 122 Y C 0.649 176.498 175.900 -0.084 0.000 1.152 122 Y CA -0.158 57.906 58.100 -0.060 0.000 1.292 122 Y CB 0.439 38.850 38.460 -0.082 0.000 1.070 122 Y HN -0.070 nan 8.280 nan 0.000 0.528 123 L N 1.471 122.702 121.223 0.015 0.000 2.343 123 L HA 0.428 4.768 4.340 0.001 0.000 0.275 123 L C -0.282 176.540 176.870 -0.080 0.000 1.056 123 L CA -0.692 54.039 54.840 -0.181 0.000 0.804 123 L CB 1.537 43.259 42.059 -0.563 0.000 1.203 123 L HN 0.116 nan 8.230 nan 0.000 0.440 124 E N 1.330 121.431 120.200 -0.164 0.000 2.335 124 E HA 0.336 4.687 4.350 0.001 0.000 0.280 124 E C -1.437 175.132 176.600 -0.052 0.000 0.918 124 E CA -1.117 55.307 56.400 0.039 0.000 0.765 124 E CB 1.741 31.460 29.700 0.032 0.000 1.218 124 E HN 0.191 nan 8.360 nan 0.000 0.425 125 K N 1.550 122.033 120.400 0.139 0.000 2.511 125 K HA 0.177 4.497 4.320 0.001 0.000 0.280 125 K C 0.031 176.627 176.600 -0.007 0.000 1.008 125 K CA 0.465 56.800 56.287 0.080 0.000 1.050 125 K CB 0.967 33.560 32.500 0.154 0.000 0.889 125 K HN 0.658 nan 8.250 nan 0.000 0.484 126 A N 0.000 122.792 122.820 -0.047 0.000 2.254 126 A HA 0.000 4.321 4.320 0.001 0.000 0.244 126 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 126 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486