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 2oba_1_C DATA FIRST_RESID -2 DATA SEQUENCE GSHXELFKEF TFESAHRLPH VPEGHKCGRL HGHSFRVAIH IEGEVDPHTG DATA SEQUENCE WIRDFAEIKA IFKPIYEQLD HNYLNDIPGL ENPTSENLCR WIWQQLKPLL DATA SEQUENCE PELSKVRVHE TCTSGCEYRG D 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 4.164 3.960 0.341 0.000 0.244 -2 G C 0.000 174.934 174.900 0.057 0.000 0.946 -2 G CA 0.000 45.126 45.100 0.043 0.000 0.502 -1 S N 1.094 116.826 115.700 0.053 0.000 2.548 -1 S HA 0.325 4.999 4.470 0.341 0.000 0.277 -1 S C 0.470 175.124 174.600 0.091 0.000 1.315 -1 S CA -0.560 57.682 58.200 0.070 0.000 1.050 -1 S CB 0.398 63.628 63.200 0.050 0.000 0.918 -1 S HN 0.599 nan 8.310 nan 0.000 0.497 3 L N 4.575 125.782 121.223 -0.027 0.000 2.354 3 L HA 0.701 5.246 4.340 0.341 0.000 0.269 3 L C -0.555 176.296 176.870 -0.032 0.000 1.005 3 L CA -0.938 53.853 54.840 -0.082 0.000 0.819 3 L CB 1.346 43.216 42.059 -0.315 0.000 1.311 3 L HN 0.460 nan 8.230 nan 0.000 0.423 4 F N 0.288 120.160 119.950 -0.130 0.000 2.563 4 F HA 0.868 5.601 4.527 0.344 0.000 0.316 4 F C -0.773 175.034 175.800 0.012 0.000 1.076 4 F CA -1.048 56.789 58.000 -0.272 0.000 0.921 4 F CB 1.644 40.156 39.000 -0.812 0.000 1.209 4 F HN 0.194 nan 8.300 nan 0.000 0.462 5 K N 2.266 122.794 120.400 0.213 0.000 2.324 5 K HA 0.381 4.905 4.320 0.341 0.000 0.253 5 K C -1.597 174.995 176.600 -0.013 0.000 0.932 5 K CA -0.499 55.805 56.287 0.027 0.000 0.799 5 K CB 1.830 34.327 32.500 -0.005 0.000 1.154 5 K HN 0.897 nan 8.250 nan 0.000 0.425 6 E N 3.536 123.629 120.200 -0.178 0.000 2.183 6 E HA 0.468 5.023 4.350 0.341 0.000 0.271 6 E C -1.210 175.169 176.600 -0.369 0.000 0.919 6 E CA -0.624 55.739 56.400 -0.061 0.000 0.781 6 E CB 0.701 30.478 29.700 0.129 0.000 1.140 6 E HN 0.435 nan 8.360 nan 0.000 0.402 7 F N 0.899 120.979 119.950 0.217 0.000 2.593 7 F HA 0.468 5.199 4.527 0.341 0.000 0.320 7 F C -0.044 175.969 175.800 0.356 0.000 1.060 7 F CA -0.799 57.369 58.000 0.280 0.000 0.940 7 F CB 2.535 41.789 39.000 0.422 0.000 1.268 7 F HN 0.200 nan 8.300 nan 0.000 0.475 8 T N 2.670 117.565 114.554 0.569 0.000 2.841 8 T HA 0.587 5.142 4.350 0.341 0.000 0.285 8 T C -1.204 173.848 174.700 0.587 0.000 0.991 8 T CA -0.528 61.811 62.100 0.399 0.000 0.966 8 T CB 0.653 69.653 68.868 0.220 0.000 0.962 8 T HN 0.389 nan 8.240 nan 0.000 0.438 9 F N 0.203 120.390 119.950 0.395 0.000 2.520 9 F HA 0.743 5.464 4.527 0.323 0.000 0.322 9 F C -0.097 175.797 175.800 0.157 0.000 1.103 9 F CA -1.252 56.866 58.000 0.198 0.000 0.926 9 F CB 1.238 40.214 39.000 -0.039 0.000 1.154 9 F HN 0.177 nan 8.300 nan 0.000 0.453 10 E N 2.991 123.271 120.200 0.133 0.000 2.014 10 E HA 0.415 4.970 4.350 0.341 0.000 0.275 10 E C -0.970 175.612 176.600 -0.030 0.000 0.997 10 E CA -0.335 56.037 56.400 -0.047 0.000 0.804 10 E CB 1.421 30.937 29.700 -0.307 0.000 1.090 10 E HN 0.695 nan 8.360 nan 0.000 0.401 11 S N 0.807 116.619 115.700 0.188 0.000 2.595 11 S HA 0.763 5.438 4.470 0.341 0.000 0.281 11 S C -0.542 174.182 174.600 0.207 0.000 1.117 11 S CA -0.851 57.472 58.200 0.206 0.000 0.873 11 S CB 2.071 65.440 63.200 0.283 0.000 1.108 11 S HN 0.557 nan 8.310 nan 0.000 0.477 12 A N 1.457 124.388 122.820 0.185 0.000 2.306 12 A HA 0.875 5.400 4.320 0.341 0.000 0.330 12 A C -0.365 177.435 177.584 0.360 0.000 1.146 12 A CA -0.478 51.685 52.037 0.210 0.000 0.827 12 A CB 0.320 19.414 19.000 0.156 0.000 1.178 12 A HN 1.116 nan 8.150 nan 0.000 0.490 13 H N -0.549 118.570 119.070 0.082 0.000 2.918 13 H HA 0.832 5.589 4.556 0.336 0.000 0.303 13 H C -0.855 174.435 175.328 -0.062 0.000 1.380 13 H CA -1.101 54.979 56.048 0.053 0.000 1.134 13 H CB 1.287 31.069 29.762 0.033 0.000 1.842 13 H HN 0.782 nan 8.280 nan 0.000 0.533 14 R N 1.556 121.938 120.500 -0.196 0.000 2.561 14 R HA 0.344 4.888 4.340 0.341 0.000 0.266 14 R C -1.966 174.204 176.300 -0.216 0.000 1.091 14 R CA -0.729 55.283 56.100 -0.147 0.000 0.927 14 R CB 1.789 32.141 30.300 0.087 0.000 1.240 14 R HN 0.656 nan 8.270 nan 0.000 0.449 15 L N 6.280 127.405 121.223 -0.164 0.000 2.257 15 L HA 0.417 4.961 4.340 0.341 0.000 0.290 15 L C -1.447 175.340 176.870 -0.138 0.000 1.044 15 L CA -2.000 52.739 54.840 -0.168 0.000 0.810 15 L CB 1.679 43.654 42.059 -0.140 0.000 1.193 15 L HN 0.588 nan 8.230 nan 0.000 0.425 16 P HA -0.099 nan 4.420 nan 0.000 0.222 16 P C 0.699 177.963 177.300 -0.061 0.000 1.153 16 P CA 1.271 64.253 63.100 -0.197 0.000 0.798 16 P CB 0.196 31.670 31.700 -0.376 0.000 0.796 17 H N -0.780 118.253 119.070 -0.062 0.000 2.486 17 H HA 0.215 4.976 4.556 0.340 0.000 0.284 17 H C 0.481 175.756 175.328 -0.088 0.000 1.103 17 H CA -0.847 55.165 56.048 -0.061 0.000 1.089 17 H CB 0.466 30.196 29.762 -0.053 0.000 1.603 17 H HN -0.034 nan 8.280 nan 0.000 0.557 18 V N -1.154 118.744 119.914 -0.027 0.000 2.863 18 V HA 0.393 4.717 4.120 0.341 0.000 0.307 18 V C -2.138 173.926 176.094 -0.051 0.000 1.061 18 V CA -2.510 59.695 62.300 -0.158 0.000 1.024 18 V CB 0.998 32.546 31.823 -0.459 0.000 1.049 18 V HN -0.008 nan 8.190 nan 0.000 0.471 19 P HA 0.160 nan 4.420 nan 0.000 0.270 19 P C -0.201 177.144 177.300 0.074 0.000 1.223 19 P CA -0.314 62.814 63.100 0.046 0.000 0.785 19 P CB 0.243 31.988 31.700 0.076 0.000 0.923 20 E N 0.735 120.968 120.200 0.055 0.000 2.694 20 E HA 0.100 4.654 4.350 0.341 0.000 0.250 20 E C 1.077 177.716 176.600 0.065 0.000 0.963 20 E CA 1.246 57.677 56.400 0.052 0.000 0.949 20 E CB -0.672 29.048 29.700 0.035 0.000 0.911 20 E HN 0.744 nan 8.360 nan 0.000 0.500 21 G N 3.753 112.593 108.800 0.067 0.000 2.194 21 G HA2 -0.272 3.892 3.960 0.341 0.000 0.236 21 G HA3 -0.272 3.892 3.960 0.341 0.000 0.236 21 G C 0.050 174.990 174.900 0.067 0.000 0.987 21 G CA 0.176 45.308 45.100 0.052 0.000 0.635 21 G HN 0.753 nan 8.290 nan 0.000 0.520 22 H N 2.335 121.407 119.070 0.002 0.000 2.722 22 H HA 0.273 5.034 4.556 0.341 0.000 0.328 22 H C 1.936 177.257 175.328 -0.012 0.000 1.067 22 H CA 0.776 56.823 56.048 -0.002 0.000 1.447 22 H CB 1.060 30.826 29.762 0.008 0.000 1.469 22 H HN 0.499 nan 8.280 nan 0.000 0.544 23 K N 2.932 123.327 120.400 -0.009 0.000 2.160 23 K HA -0.124 4.400 4.320 0.341 0.000 0.206 23 K C 1.425 178.048 176.600 0.039 0.000 1.047 23 K CA 1.820 58.096 56.287 -0.018 0.000 0.930 23 K CB -0.382 32.038 32.500 -0.133 0.000 0.720 23 K HN 0.347 nan 8.250 nan 0.000 0.450 24 C N 1.065 120.532 119.300 0.278 0.000 2.522 24 C HA 0.127 4.791 4.460 0.341 0.000 0.271 24 C C 2.510 177.612 174.990 0.187 0.000 1.425 24 C CA 0.364 59.509 59.018 0.211 0.000 1.751 24 C CB -1.153 26.729 27.740 0.236 0.000 1.775 24 C HN 0.763 nan 8.230 nan 0.000 0.557 25 G N 0.061 108.946 108.800 0.141 0.000 2.623 25 G HA2 0.022 4.186 3.960 0.341 0.000 0.214 25 G HA3 0.022 4.186 3.960 0.341 0.000 0.214 25 G C 0.797 175.757 174.900 0.100 0.000 1.138 25 G CA -0.119 45.031 45.100 0.083 0.000 0.794 25 G HN 0.479 nan 8.290 nan 0.000 0.535 26 R N -0.503 120.075 120.500 0.130 0.000 2.531 26 R HA 0.384 4.929 4.340 0.341 0.000 0.273 26 R C -0.339 176.098 176.300 0.228 0.000 1.070 26 R CA -0.821 55.356 56.100 0.129 0.000 1.112 26 R CB 0.984 31.335 30.300 0.084 0.000 1.049 26 R HN 0.148 nan 8.270 nan 0.000 0.508 27 L N 5.080 126.382 121.223 0.133 0.000 2.534 27 L HA 0.053 4.597 4.340 0.341 0.000 0.271 27 L C -0.134 176.835 176.870 0.165 0.000 1.178 27 L CA 1.072 55.971 54.840 0.097 0.000 0.907 27 L CB -0.244 41.804 42.059 -0.018 0.000 1.164 27 L HN 0.737 nan 8.230 nan 0.000 0.482 28 H N 2.814 121.918 119.070 0.055 0.000 3.318 28 H HA 0.894 5.654 4.556 0.341 0.000 0.291 28 H C -0.657 174.688 175.328 0.029 0.000 1.628 28 H CA -0.607 55.444 56.048 0.004 0.000 1.202 28 H CB 1.221 30.964 29.762 -0.032 0.000 1.802 28 H HN 0.651 nan 8.280 nan 0.000 0.671 29 G N -0.865 107.829 108.800 -0.178 0.000 2.559 29 G HA2 0.483 4.647 3.960 0.341 0.000 0.291 29 G HA3 0.483 4.647 3.960 0.341 0.000 0.291 29 G C -2.071 172.446 174.900 -0.639 0.000 1.424 29 G CA -0.692 44.238 45.100 -0.283 0.000 0.786 29 G HN 0.809 nan 8.290 nan 0.000 0.485 30 H N -0.799 118.158 119.070 -0.189 0.000 3.016 30 H HA 0.465 5.227 4.556 0.343 0.000 0.362 30 H C -0.871 174.260 175.328 -0.327 0.000 1.233 30 H CA -0.606 55.182 56.048 -0.433 0.000 1.124 30 H CB 2.014 31.102 29.762 -1.124 0.000 1.850 30 H HN 0.392 nan 8.280 nan 0.000 0.549 31 S N 2.128 117.744 115.700 -0.140 0.000 2.681 31 S HA 0.205 4.880 4.470 0.341 0.000 0.313 31 S C -0.135 174.340 174.600 -0.208 0.000 1.137 31 S CA -0.425 57.710 58.200 -0.107 0.000 1.045 31 S CB -1.100 62.066 63.200 -0.056 0.000 1.208 31 S HN 0.200 nan 8.310 nan 0.000 0.523 32 F N 2.593 122.331 119.950 -0.353 0.000 2.443 32 F HA 0.316 5.057 4.527 0.356 0.000 0.353 32 F C 1.281 176.771 175.800 -0.516 0.000 1.101 32 F CA -0.328 57.332 58.000 -0.567 0.000 1.226 32 F CB 0.659 38.938 39.000 -1.200 0.000 1.140 32 F HN 0.214 nan 8.300 nan 0.000 0.557 33 R N 1.788 122.287 120.500 -0.001 0.000 2.460 33 R HA 0.681 5.226 4.340 0.341 0.000 0.303 33 R C -1.415 175.072 176.300 0.312 0.000 0.968 33 R CA -0.936 55.252 56.100 0.147 0.000 0.889 33 R CB 2.233 32.617 30.300 0.139 0.000 1.123 33 R HN 0.489 nan 8.270 nan 0.000 0.455 34 V N 2.067 122.236 119.914 0.424 0.000 2.638 34 V HA 0.736 5.060 4.120 0.341 0.000 0.306 34 V C -1.132 175.213 176.094 0.419 0.000 1.052 34 V CA -0.492 62.089 62.300 0.468 0.000 0.885 34 V CB 1.801 34.000 31.823 0.628 0.000 0.999 34 V HN 0.905 nan 8.190 nan 0.000 0.424 35 A N 7.648 130.663 122.820 0.324 0.000 2.304 35 A HA 0.818 5.342 4.320 0.341 0.000 0.323 35 A C -0.773 176.993 177.584 0.303 0.000 1.195 35 A CA -0.601 51.600 52.037 0.273 0.000 0.826 35 A CB 0.739 19.823 19.000 0.140 0.000 1.184 35 A HN 0.666 nan 8.150 nan 0.000 0.496 36 I N 3.594 124.302 120.570 0.231 0.000 2.312 36 I HA 0.265 4.639 4.170 0.341 0.000 0.290 36 I C 0.087 176.305 176.117 0.169 0.000 1.008 36 I CA -0.061 61.328 61.300 0.150 0.000 1.226 36 I CB 0.257 38.237 38.000 -0.035 0.000 1.371 36 I HN 0.609 nan 8.210 nan 0.000 0.468 37 H N 6.877 126.006 119.070 0.098 0.000 2.469 37 H HA 0.621 5.379 4.556 0.337 0.000 0.342 37 H C -0.216 175.128 175.328 0.027 0.000 1.115 37 H CA -0.665 55.449 56.048 0.110 0.000 1.204 37 H CB 3.043 32.879 29.762 0.124 0.000 1.492 37 H HN 0.544 nan 8.280 nan 0.000 0.499 38 I N -0.689 119.928 120.570 0.078 0.000 2.740 38 I HA 0.554 4.928 4.170 0.341 0.000 0.303 38 I C -0.719 175.387 176.117 -0.018 0.000 1.044 38 I CA -0.874 60.419 61.300 -0.010 0.000 1.064 38 I CB 2.763 40.699 38.000 -0.107 0.000 1.249 38 I HN 0.443 nan 8.210 nan 0.000 0.433 39 E N 2.630 122.814 120.200 -0.026 0.000 2.256 39 E HA 0.802 5.356 4.350 0.341 0.000 0.267 39 E C -0.486 176.041 176.600 -0.121 0.000 0.892 39 E CA -1.003 55.340 56.400 -0.094 0.000 0.775 39 E CB 2.556 32.295 29.700 0.066 0.000 1.207 39 E HN 1.044 nan 8.360 nan 0.000 0.420 40 G N 1.220 109.852 108.800 -0.281 0.000 2.320 40 G HA2 0.094 4.258 3.960 0.341 0.000 0.296 40 G HA3 0.094 4.258 3.960 0.341 0.000 0.296 40 G C -1.450 173.376 174.900 -0.123 0.000 1.306 40 G CA -0.869 44.162 45.100 -0.114 0.000 0.836 40 G HN 0.396 nan 8.290 nan 0.000 0.517 41 E N -0.345 119.853 120.200 -0.004 0.000 2.283 41 E HA 0.432 4.987 4.350 0.341 0.000 0.278 41 E C -0.175 176.431 176.600 0.009 0.000 1.027 41 E CA -0.491 55.923 56.400 0.023 0.000 0.843 41 E CB 2.296 32.027 29.700 0.051 0.000 1.062 41 E HN 0.254 nan 8.360 nan 0.000 0.401 42 V N 3.505 123.427 119.914 0.013 0.000 2.488 42 V HA -0.026 4.298 4.120 0.341 0.000 0.277 42 V C 0.449 176.567 176.094 0.040 0.000 1.046 42 V CA -0.283 62.035 62.300 0.029 0.000 0.986 42 V CB 1.012 32.848 31.823 0.022 0.000 0.989 42 V HN 0.651 nan 8.190 nan 0.000 0.475 43 D N 6.713 127.148 120.400 0.059 0.000 2.371 43 D HA 0.150 4.995 4.640 0.341 0.000 0.256 43 D C -1.570 174.744 176.300 0.022 0.000 1.193 43 D CA -1.592 52.440 54.000 0.053 0.000 0.881 43 D CB 2.132 42.982 40.800 0.083 0.000 1.143 43 D HN 0.244 nan 8.370 nan 0.000 0.473 44 P HA -0.133 nan 4.420 nan 0.000 0.218 44 P C 0.975 178.281 177.300 0.009 0.000 1.148 44 P CA 1.190 64.300 63.100 0.016 0.000 0.822 44 P CB 0.199 31.916 31.700 0.029 0.000 0.784 45 H N -0.411 118.624 119.070 -0.058 0.000 2.317 45 H HA -0.063 4.697 4.556 0.340 0.000 0.304 45 H C 1.773 177.010 175.328 -0.152 0.000 1.067 45 H CA 2.547 58.544 56.048 -0.086 0.000 1.352 45 H CB -0.706 29.014 29.762 -0.069 0.000 1.398 45 H HN 0.029 nan 8.280 nan 0.000 0.510 46 T N -3.301 111.059 114.554 -0.324 0.000 3.014 46 T HA 0.135 4.689 4.350 0.341 0.000 0.263 46 T C 1.821 176.145 174.700 -0.626 0.000 1.078 46 T CA 0.783 62.521 62.100 -0.603 0.000 1.135 46 T CB -0.506 68.061 68.868 -0.502 0.000 0.895 46 T HN 0.680 nan 8.240 nan 0.000 0.480 47 G N 1.134 109.751 108.800 -0.304 0.000 2.143 47 G HA2 -0.138 4.027 3.960 0.341 0.000 0.248 47 G HA3 -0.138 4.027 3.960 0.341 0.000 0.248 47 G C -0.249 174.648 174.900 -0.006 0.000 0.991 47 G CA 0.312 45.312 45.100 -0.166 0.000 0.689 47 G HN 1.012 nan 8.290 nan 0.000 0.522 48 W N -1.897 119.367 121.300 -0.061 0.000 3.062 48 W HA 0.823 5.691 4.660 0.347 0.000 0.336 48 W C 0.338 176.802 176.519 -0.091 0.000 1.224 48 W CA -2.061 55.234 57.345 -0.082 0.000 1.159 48 W CB -0.029 29.379 29.460 -0.087 0.000 1.454 48 W HN -0.053 nan 8.180 nan 0.000 0.569 49 I N 0.637 121.283 120.570 0.127 0.000 2.235 49 I HA 0.054 4.429 4.170 0.341 0.000 0.241 49 I C 0.733 176.802 176.117 -0.080 0.000 1.085 49 I CA 0.979 62.274 61.300 -0.009 0.000 1.378 49 I CB -0.208 37.719 38.000 -0.121 0.000 1.076 49 I HN 0.306 nan 8.210 nan 0.000 0.415 50 R N 0.580 120.875 120.500 -0.341 0.000 2.566 50 R HA 0.186 4.731 4.340 0.341 0.000 0.271 50 R C -1.380 174.306 176.300 -1.024 0.000 1.071 50 R CA -0.666 55.135 56.100 -0.498 0.000 0.915 50 R CB 0.853 30.940 30.300 -0.355 0.000 1.228 50 R HN -0.103 nan 8.270 nan 0.000 0.449 51 D N 4.288 123.960 120.400 -1.213 0.000 2.479 51 D HA -0.074 4.771 4.640 0.341 0.000 0.257 51 D C 0.686 176.604 176.300 -0.636 0.000 1.230 51 D CA 0.513 53.731 54.000 -1.304 0.000 0.912 51 D CB 0.215 40.613 40.800 -0.669 0.000 1.130 51 D HN 0.468 nan 8.370 nan 0.000 0.515 52 F N 2.908 122.512 119.950 -0.578 0.000 2.111 52 F HA -0.326 4.403 4.527 0.337 0.000 0.300 52 F C 2.540 178.226 175.800 -0.190 0.000 1.088 52 F CA 1.759 59.578 58.000 -0.300 0.000 1.243 52 F CB -0.585 38.269 39.000 -0.244 0.000 0.996 52 F HN 0.561 nan 8.300 nan 0.000 0.483 53 A N -0.349 122.473 122.820 0.004 0.000 1.978 53 A HA -0.232 4.293 4.320 0.341 0.000 0.220 53 A C 2.082 179.670 177.584 0.007 0.000 1.170 53 A CA 1.976 54.021 52.037 0.015 0.000 0.636 53 A CB -0.717 18.287 19.000 0.006 0.000 0.810 53 A HN 0.526 nan 8.150 nan 0.000 0.448 54 E N -0.568 119.601 120.200 -0.051 0.000 2.152 54 E HA -0.080 4.474 4.350 0.341 0.000 0.192 54 E C 1.811 178.405 176.600 -0.010 0.000 0.983 54 E CA 0.927 57.303 56.400 -0.038 0.000 0.818 54 E CB -0.230 29.422 29.700 -0.079 0.000 0.758 54 E HN 0.714 nan 8.360 nan 0.000 0.467 55 I N 1.411 121.975 120.570 -0.011 0.000 2.202 55 I HA -0.280 4.095 4.170 0.341 0.000 0.242 55 I C 2.509 178.719 176.117 0.155 0.000 1.091 55 I CA 1.125 62.449 61.300 0.041 0.000 1.368 55 I CB -0.125 37.886 38.000 0.019 0.000 1.058 55 I HN -0.023 nan 8.210 nan 0.000 0.410 56 K N 1.658 122.192 120.400 0.223 0.000 2.074 56 K HA -0.222 4.302 4.320 0.341 0.000 0.209 56 K C 1.983 178.678 176.600 0.158 0.000 1.048 56 K CA 1.980 58.447 56.287 0.301 0.000 0.926 56 K CB -0.338 32.319 32.500 0.261 0.000 0.713 56 K HN 0.309 nan 8.250 nan 0.000 0.444 57 A N 0.617 123.492 122.820 0.092 0.000 1.873 57 A HA -0.045 4.479 4.320 0.341 0.000 0.215 57 A C 2.250 179.854 177.584 0.032 0.000 1.186 57 A CA 1.607 53.673 52.037 0.048 0.000 0.616 57 A CB -0.635 18.382 19.000 0.029 0.000 0.823 57 A HN 0.358 nan 8.150 nan 0.000 0.442 58 I N -1.837 118.754 120.570 0.036 0.000 2.163 58 I HA -0.263 4.112 4.170 0.341 0.000 0.243 58 I C 2.287 178.432 176.117 0.046 0.000 1.085 58 I CA 1.648 62.962 61.300 0.024 0.000 1.347 58 I CB -0.301 37.706 38.000 0.011 0.000 1.044 58 I HN 0.402 nan 8.210 nan 0.000 0.408 59 F N 1.677 121.558 119.950 -0.114 0.000 2.502 59 F HA -0.119 4.594 4.527 0.310 0.000 0.298 59 F C 2.307 178.017 175.800 -0.150 0.000 1.111 59 F CA 1.130 59.018 58.000 -0.186 0.000 1.445 59 F CB -0.357 38.428 39.000 -0.359 0.000 1.081 59 F HN -0.099 nan 8.300 nan 0.000 0.558 60 K N 0.904 121.224 120.400 -0.133 0.000 2.001 60 K HA -0.192 4.333 4.320 0.341 0.000 0.214 60 K C -0.699 175.819 176.600 -0.135 0.000 1.050 60 K CA 2.098 58.313 56.287 -0.119 0.000 0.934 60 K CB -1.317 31.169 32.500 -0.024 0.000 0.718 60 K HN 0.155 nan 8.250 nan 0.000 0.443 61 P HA -0.120 nan 4.420 nan 0.000 0.220 61 P C 1.254 178.448 177.300 -0.177 0.000 1.148 61 P CA 1.305 64.337 63.100 -0.113 0.000 0.803 61 P CB -0.071 31.578 31.700 -0.084 0.000 0.782 62 I N -1.722 118.663 120.570 -0.308 0.000 2.233 62 I HA -0.242 4.133 4.170 0.341 0.000 0.243 62 I C 2.680 178.511 176.117 -0.476 0.000 1.093 62 I CA 1.258 62.338 61.300 -0.366 0.000 1.380 62 I CB -0.983 36.716 38.000 -0.502 0.000 1.067 62 I HN -0.149 nan 8.210 nan 0.000 0.413 63 Y N 2.037 121.790 120.300 -0.912 0.000 2.151 63 Y HA -0.298 4.452 4.550 0.333 0.000 0.284 63 Y C 2.415 178.122 175.900 -0.321 0.000 1.166 63 Y CA 1.828 59.518 58.100 -0.684 0.000 1.163 63 Y CB -0.252 37.842 38.460 -0.610 0.000 0.974 63 Y HN 0.181 nan 8.280 nan 0.000 0.511 64 E N -0.424 119.640 120.200 -0.227 0.000 2.204 64 E HA -0.225 4.329 4.350 0.341 0.000 0.194 64 E C 2.112 178.589 176.600 -0.206 0.000 0.989 64 E CA 1.020 57.314 56.400 -0.176 0.000 0.824 64 E CB -0.106 29.577 29.700 -0.027 0.000 0.756 64 E HN 0.684 nan 8.360 nan 0.000 0.477 65 Q N 0.155 119.832 119.800 -0.206 0.000 2.119 65 Q HA -0.110 4.434 4.340 0.341 0.000 0.201 65 Q C 2.185 178.013 176.000 -0.287 0.000 0.972 65 Q CA 0.934 56.632 55.803 -0.175 0.000 0.847 65 Q CB 0.103 28.805 28.738 -0.061 0.000 0.903 65 Q HN 0.297 nan 8.270 nan 0.000 0.433 66 L N -0.153 120.798 121.223 -0.452 0.000 2.162 66 L HA 0.014 4.559 4.340 0.341 0.000 0.205 66 L C 0.823 177.437 176.870 -0.427 0.000 1.086 66 L CA 0.069 54.537 54.840 -0.620 0.000 0.778 66 L CB -0.048 41.307 42.059 -1.173 0.000 0.928 66 L HN 0.115 nan 8.230 nan 0.000 0.446 67 D N -0.910 119.225 120.400 -0.441 0.000 2.350 67 D HA 0.063 4.907 4.640 0.341 0.000 0.249 67 D C 0.043 176.355 176.300 0.020 0.000 1.119 67 D CA -0.186 53.694 54.000 -0.200 0.000 0.886 67 D CB 0.304 40.856 40.800 -0.413 0.000 1.195 67 D HN 0.145 nan 8.370 nan 0.000 0.437 68 H N 1.403 120.479 119.070 0.011 0.000 2.626 68 H HA -0.199 4.562 4.556 0.341 0.000 0.317 68 H C -0.708 174.625 175.328 0.009 0.000 1.140 68 H CA 0.959 57.023 56.048 0.027 0.000 1.134 68 H CB -1.185 28.593 29.762 0.027 0.000 1.486 68 H HN 0.319 nan 8.280 nan 0.000 0.417 69 N N -0.570 118.162 118.700 0.053 0.000 2.525 69 N HA 0.182 5.126 4.740 0.341 0.000 0.270 69 N C -1.263 174.299 175.510 0.088 0.000 1.321 69 N CA -0.772 52.302 53.050 0.040 0.000 0.797 69 N CB 1.296 39.759 38.487 -0.041 0.000 1.529 69 N HN 0.069 nan 8.380 nan 0.000 0.491 70 Y N 2.123 122.387 120.300 -0.060 0.000 2.425 70 Y HA 0.215 4.974 4.550 0.348 0.000 0.347 70 Y C 0.965 176.804 175.900 -0.101 0.000 0.976 70 Y CA -0.454 57.613 58.100 -0.056 0.000 1.190 70 Y CB 0.185 38.619 38.460 -0.043 0.000 1.136 70 Y HN 0.458 nan 8.280 nan 0.000 0.517 71 L N 4.774 125.850 121.223 -0.245 0.000 2.043 71 L HA -0.276 4.268 4.340 0.341 0.000 0.212 71 L C 1.632 178.175 176.870 -0.545 0.000 1.075 71 L CA 1.647 56.255 54.840 -0.387 0.000 0.752 71 L CB -1.091 40.803 42.059 -0.275 0.000 0.891 71 L HN 0.657 nan 8.230 nan 0.000 0.432 72 N N -0.288 117.911 118.700 -0.835 0.000 2.272 72 N HA -0.173 4.772 4.740 0.341 0.000 0.185 72 N C 1.267 176.459 175.510 -0.530 0.000 1.014 72 N CA 1.228 53.839 53.050 -0.732 0.000 0.870 72 N CB -0.308 37.670 38.487 -0.848 0.000 0.975 72 N HN 0.362 nan 8.380 nan 0.000 0.433 73 D N 0.119 120.210 120.400 -0.514 0.000 2.348 73 D HA 0.025 4.869 4.640 0.341 0.000 0.216 73 D C 0.253 176.430 176.300 -0.203 0.000 0.970 73 D CA 0.340 54.204 54.000 -0.226 0.000 0.889 73 D CB 0.088 40.844 40.800 -0.074 0.000 0.912 73 D HN 0.338 nan 8.370 nan 0.000 0.524 74 I N 2.243 122.635 120.570 -0.296 0.000 2.416 74 I HA 0.108 4.483 4.170 0.341 0.000 0.288 74 I C -2.175 173.791 176.117 -0.251 0.000 1.051 74 I CA -1.958 59.163 61.300 -0.299 0.000 1.375 74 I CB 0.904 38.596 38.000 -0.514 0.000 1.407 74 I HN -0.376 nan 8.210 nan 0.000 0.516 75 P HA 0.068 nan 4.420 nan 0.000 0.267 75 P C 0.782 178.105 177.300 0.038 0.000 1.209 75 P CA 0.588 63.675 63.100 -0.021 0.000 0.763 75 P CB 0.662 32.390 31.700 0.046 0.000 0.816 76 G N 2.792 111.596 108.800 0.006 0.000 2.195 76 G HA2 -0.240 3.924 3.960 0.341 0.000 0.246 76 G HA3 -0.240 3.924 3.960 0.341 0.000 0.246 76 G C 0.306 175.143 174.900 -0.104 0.000 0.984 76 G CA -0.217 44.925 45.100 0.070 0.000 0.633 76 G HN 0.511 nan 8.290 nan 0.000 0.525 77 L N 0.353 121.402 121.223 -0.291 0.000 3.218 77 L HA 0.370 4.914 4.340 0.341 0.000 0.279 77 L C 1.576 178.279 176.870 -0.278 0.000 1.287 77 L CA -0.281 54.344 54.840 -0.359 0.000 1.024 77 L CB 0.744 42.431 42.059 -0.621 0.000 1.409 77 L HN 0.050 nan 8.230 nan 0.000 0.580 78 E N 0.349 120.428 120.200 -0.201 0.000 2.265 78 E HA -0.133 4.422 4.350 0.341 0.000 0.196 78 E C 0.715 177.186 176.600 -0.215 0.000 0.996 78 E CA 0.742 57.028 56.400 -0.190 0.000 0.832 78 E CB -0.039 29.587 29.700 -0.123 0.000 0.756 78 E HN 0.215 nan 8.360 nan 0.000 0.491 79 N N -0.066 118.519 118.700 -0.191 0.000 2.841 79 N HA 0.116 5.061 4.740 0.341 0.000 0.257 79 N C -2.710 172.724 175.510 -0.127 0.000 1.396 79 N CA -2.143 50.787 53.050 -0.201 0.000 0.823 79 N CB 0.838 39.203 38.487 -0.204 0.000 1.162 79 N HN -0.200 nan 8.380 nan 0.000 0.503 80 P HA 0.105 nan 4.420 nan 0.000 0.226 80 P C -0.037 177.345 177.300 0.138 0.000 1.783 80 P CA -0.103 62.981 63.100 -0.026 0.000 0.980 80 P CB -0.841 30.847 31.700 -0.019 0.000 1.967 81 T N -2.529 112.067 114.554 0.071 0.000 2.766 81 T HA 0.131 4.686 4.350 0.341 0.000 0.295 81 T C 1.525 176.307 174.700 0.137 0.000 1.024 81 T CA -0.202 61.974 62.100 0.127 0.000 1.018 81 T CB 0.266 69.167 68.868 0.055 0.000 1.002 81 T HN -0.021 nan 8.240 nan 0.000 0.532 82 S N 0.669 116.464 115.700 0.158 0.000 2.370 82 S HA -0.128 4.547 4.470 0.341 0.000 0.226 82 S C 2.023 176.665 174.600 0.070 0.000 1.033 82 S CA 1.603 59.883 58.200 0.134 0.000 1.011 82 S CB -0.567 62.699 63.200 0.109 0.000 0.852 82 S HN 0.836 nan 8.310 nan 0.000 0.457 83 E N 1.763 121.981 120.200 0.030 0.000 2.049 83 E HA -0.115 4.439 4.350 0.341 0.000 0.198 83 E C 1.941 178.509 176.600 -0.054 0.000 1.007 83 E CA 1.287 57.667 56.400 -0.033 0.000 0.809 83 E CB -0.220 29.452 29.700 -0.046 0.000 0.749 83 E HN 0.323 nan 8.360 nan 0.000 0.450 84 N N -0.014 118.675 118.700 -0.017 0.000 2.270 84 N HA -0.069 4.875 4.740 0.341 0.000 0.181 84 N C 1.789 177.337 175.510 0.064 0.000 1.016 84 N CA 0.586 53.635 53.050 -0.002 0.000 0.870 84 N CB -0.109 38.371 38.487 -0.012 0.000 0.979 84 N HN 0.132 nan 8.380 nan 0.000 0.431 85 L N 0.134 121.393 121.223 0.061 0.000 2.017 85 L HA -0.198 4.347 4.340 0.341 0.000 0.208 85 L C 2.428 179.434 176.870 0.227 0.000 1.073 85 L CA 1.014 55.923 54.840 0.116 0.000 0.745 85 L CB -0.428 41.673 42.059 0.069 0.000 0.894 85 L HN 0.186 nan 8.230 nan 0.000 0.432 86 C N -0.657 118.743 119.300 0.166 0.000 2.393 86 C HA -0.238 4.426 4.460 0.341 0.000 0.276 86 C C 3.045 178.198 174.990 0.272 0.000 1.215 86 C CA 1.353 60.501 59.018 0.216 0.000 1.743 86 C CB -0.920 26.896 27.740 0.127 0.000 2.044 86 C HN 0.464 nan 8.230 nan 0.000 0.464 87 R N -1.176 119.349 120.500 0.042 0.000 2.066 87 R HA -0.176 4.368 4.340 0.341 0.000 0.232 87 R C 2.190 178.647 176.300 0.262 0.000 1.131 87 R CA 2.001 58.100 56.100 -0.000 0.000 0.955 87 R CB -0.552 29.584 30.300 -0.274 0.000 0.851 87 R HN 0.692 nan 8.270 nan 0.000 0.432 88 W N 1.327 122.665 121.300 0.065 0.000 2.317 88 W HA -0.233 4.564 4.660 0.228 0.000 0.318 88 W C 1.695 178.286 176.519 0.121 0.000 1.227 88 W CA 2.046 59.431 57.345 0.067 0.000 1.269 88 W CB -0.330 29.128 29.460 -0.002 0.000 1.155 88 W HN 0.086 nan 8.180 nan 0.000 0.484 89 I N -0.531 120.263 120.570 0.374 0.000 2.226 89 I HA -0.357 4.018 4.170 0.341 0.000 0.245 89 I C 2.477 178.689 176.117 0.157 0.000 1.100 89 I CA 1.630 63.071 61.300 0.235 0.000 1.374 89 I CB -1.042 37.202 38.000 0.407 0.000 1.057 89 I HN 0.261 nan 8.210 nan 0.000 0.413 90 W N 2.235 123.605 121.300 0.116 0.000 2.317 90 W HA -0.266 4.513 4.660 0.198 0.000 0.318 90 W C 2.413 178.932 176.519 0.001 0.000 1.227 90 W CA 1.839 59.247 57.345 0.104 0.000 1.269 90 W CB -0.440 29.184 29.460 0.274 0.000 1.155 90 W HN 0.265 nan 8.180 nan 0.000 0.484 91 Q N -0.400 119.540 119.800 0.233 0.000 2.124 91 Q HA -0.251 4.294 4.340 0.341 0.000 0.202 91 Q C 2.222 178.122 176.000 -0.166 0.000 0.977 91 Q CA 1.556 57.396 55.803 0.062 0.000 0.850 91 Q CB -0.421 28.335 28.738 0.031 0.000 0.901 91 Q HN 0.287 nan 8.270 nan 0.000 0.429 92 Q N 0.047 119.641 119.800 -0.342 0.000 2.167 92 Q HA -0.052 4.493 4.340 0.341 0.000 0.202 92 Q C 1.950 177.802 176.000 -0.246 0.000 0.970 92 Q CA 0.960 56.526 55.803 -0.394 0.000 0.855 92 Q CB 0.071 28.400 28.738 -0.681 0.000 0.911 92 Q HN 0.413 nan 8.270 nan 0.000 0.438 93 L N -0.139 120.953 121.223 -0.217 0.000 2.316 93 L HA -0.013 4.532 4.340 0.341 0.000 0.207 93 L C 2.193 178.898 176.870 -0.275 0.000 1.070 93 L CA 0.343 55.072 54.840 -0.185 0.000 0.820 93 L CB 0.026 42.006 42.059 -0.131 0.000 0.992 93 L HN 0.051 nan 8.230 nan 0.000 0.466 94 K N 1.180 121.319 120.400 -0.435 0.000 2.074 94 K HA -0.164 4.361 4.320 0.341 0.000 0.209 94 K C -0.789 175.663 176.600 -0.246 0.000 1.048 94 K CA 1.796 57.793 56.287 -0.482 0.000 0.926 94 K CB -1.270 30.827 32.500 -0.672 0.000 0.713 94 K HN 0.146 nan 8.250 nan 0.000 0.444 95 P HA -0.098 nan 4.420 nan 0.000 0.219 95 P C 0.618 177.856 177.300 -0.103 0.000 1.146 95 P CA 1.215 64.249 63.100 -0.110 0.000 0.808 95 P CB 0.084 31.729 31.700 -0.091 0.000 0.779 96 L N -2.843 118.309 121.223 -0.118 0.000 2.590 96 L HA 0.208 4.752 4.340 0.341 0.000 0.227 96 L C 0.707 177.518 176.870 -0.099 0.000 1.099 96 L CA 0.049 54.833 54.840 -0.094 0.000 0.872 96 L CB 0.130 42.139 42.059 -0.083 0.000 1.088 96 L HN -0.096 nan 8.230 nan 0.000 0.479 97 L N 0.504 121.645 121.223 -0.137 0.000 2.490 97 L HA 0.440 4.984 4.340 0.341 0.000 0.256 97 L C -2.130 174.640 176.870 -0.167 0.000 1.089 97 L CA -1.480 53.275 54.840 -0.142 0.000 0.916 97 L CB 1.178 43.147 42.059 -0.150 0.000 1.188 97 L HN -0.236 nan 8.230 nan 0.000 0.476 98 P HA -0.147 nan 4.420 nan 0.000 0.218 98 P C 0.786 178.026 177.300 -0.100 0.000 1.149 98 P CA 1.121 64.159 63.100 -0.104 0.000 0.817 98 P CB 0.201 31.864 31.700 -0.062 0.000 0.785 99 E N -0.377 119.765 120.200 -0.097 0.000 2.502 99 E HA -0.041 4.513 4.350 0.341 0.000 0.194 99 E C 0.642 177.188 176.600 -0.090 0.000 1.062 99 E CA -0.134 56.221 56.400 -0.075 0.000 0.867 99 E CB -0.792 28.863 29.700 -0.075 0.000 0.888 99 E HN 0.196 nan 8.360 nan 0.000 0.510 100 L N 2.973 124.094 121.223 -0.170 0.000 2.640 100 L HA -0.101 4.443 4.340 0.341 0.000 0.280 100 L C 0.868 177.657 176.870 -0.136 0.000 1.229 100 L CA 0.802 55.502 54.840 -0.234 0.000 0.919 100 L CB 0.692 42.446 42.059 -0.508 0.000 1.168 100 L HN 0.121 nan 8.230 nan 0.000 0.496 101 S N 2.628 118.357 115.700 0.048 0.000 2.589 101 S HA 0.319 4.994 4.470 0.341 0.000 0.235 101 S C 0.319 175.113 174.600 0.324 0.000 1.051 101 S CA -0.260 58.069 58.200 0.214 0.000 0.978 101 S CB 0.170 63.461 63.200 0.152 0.000 0.929 101 S HN 0.636 nan 8.310 nan 0.000 0.523 102 K N 0.531 121.123 120.400 0.320 0.000 2.569 102 K HA 0.563 5.088 4.320 0.341 0.000 0.259 102 K C -2.279 174.486 176.600 0.275 0.000 0.932 102 K CA -0.498 55.929 56.287 0.234 0.000 0.833 102 K CB 2.314 34.745 32.500 -0.115 0.000 1.340 102 K HN 0.045 nan 8.250 nan 0.000 0.429 103 V N 3.943 124.044 119.914 0.312 0.000 2.448 103 V HA 0.564 4.888 4.120 0.341 0.000 0.295 103 V C -0.505 175.702 176.094 0.189 0.000 1.025 103 V CA -0.732 61.745 62.300 0.296 0.000 0.859 103 V CB 1.648 33.717 31.823 0.410 0.000 0.988 103 V HN 0.652 nan 8.190 nan 0.000 0.431 104 R N 3.179 123.772 120.500 0.155 0.000 2.513 104 R HA 0.756 5.300 4.340 0.341 0.000 0.301 104 R C -1.813 174.506 176.300 0.032 0.000 0.968 104 R CA -0.396 55.721 56.100 0.029 0.000 0.872 104 R CB 2.175 32.484 30.300 0.015 0.000 1.177 104 R HN 0.537 nan 8.270 nan 0.000 0.444 105 V N 4.728 124.603 119.914 -0.066 0.000 2.540 105 V HA 0.390 4.715 4.120 0.341 0.000 0.302 105 V C -0.502 175.458 176.094 -0.224 0.000 1.035 105 V CA -0.769 61.539 62.300 0.013 0.000 0.873 105 V CB 1.851 33.776 31.823 0.169 0.000 0.992 105 V HN 0.730 nan 8.190 nan 0.000 0.428 106 H N 4.018 123.153 119.070 0.108 0.000 2.638 106 H HA 0.244 5.013 4.556 0.355 0.000 0.317 106 H C 0.476 175.766 175.328 -0.063 0.000 1.006 106 H CA -0.269 55.790 56.048 0.019 0.000 1.222 106 H CB 1.649 31.404 29.762 -0.012 0.000 1.419 106 H HN 0.895 nan 8.280 nan 0.000 0.489 107 E N 2.001 122.150 120.200 -0.084 0.000 2.158 107 E HA -0.062 4.492 4.350 0.341 0.000 0.191 107 E C 0.506 176.774 176.600 -0.553 0.000 0.982 107 E CA 0.742 56.785 56.400 -0.596 0.000 0.823 107 E CB 0.339 29.563 29.700 -0.794 0.000 0.766 107 E HN 0.526 nan 8.360 nan 0.000 0.468 108 T N -3.630 110.781 114.554 -0.237 0.000 2.888 108 T HA 0.341 4.895 4.350 0.341 0.000 0.288 108 T C 0.647 175.317 174.700 -0.050 0.000 1.063 108 T CA -0.750 61.276 62.100 -0.123 0.000 1.010 108 T CB 1.295 70.120 68.868 -0.072 0.000 1.214 108 T HN 0.132 nan 8.240 nan 0.000 0.533 109 C N 1.347 120.620 119.300 -0.045 0.000 2.491 109 C HA 0.152 4.816 4.460 0.341 0.000 0.277 109 C C 2.251 177.225 174.990 -0.026 0.000 1.455 109 C CA 1.103 60.092 59.018 -0.047 0.000 1.758 109 C CB -1.846 25.867 27.740 -0.045 0.000 1.745 109 C HN 1.037 nan 8.230 nan 0.000 0.558 110 T N -3.236 111.315 114.554 -0.004 0.000 3.170 110 T HA 0.230 4.784 4.350 0.341 0.000 0.288 110 T C 0.166 174.884 174.700 0.029 0.000 0.992 110 T CA 0.264 62.370 62.100 0.010 0.000 0.909 110 T CB -0.018 68.852 68.868 0.002 0.000 1.133 110 T HN 0.407 nan 8.240 nan 0.000 0.530 111 S N -0.456 115.272 115.700 0.045 0.000 2.632 111 S HA 0.925 5.599 4.470 0.341 0.000 0.289 111 S C -0.334 174.322 174.600 0.094 0.000 1.115 111 S CA -0.554 57.673 58.200 0.045 0.000 0.889 111 S CB 1.948 65.151 63.200 0.006 0.000 1.116 111 S HN 0.980 nan 8.310 nan 0.000 0.486 112 G N -0.743 108.075 108.800 0.030 0.000 2.655 112 G HA2 0.541 4.706 3.960 0.341 0.000 0.296 112 G HA3 0.541 4.706 3.960 0.341 0.000 0.296 112 G C -1.594 173.253 174.900 -0.088 0.000 1.485 112 G CA -0.356 44.703 45.100 -0.069 0.000 0.869 112 G HN 1.170 nan 8.290 nan 0.000 0.540 113 C N 0.774 119.985 119.300 -0.148 0.000 2.797 113 C HA 0.899 5.563 4.460 0.341 0.000 0.306 113 C C -0.741 174.207 174.990 -0.070 0.000 1.207 113 C CA -0.464 58.514 59.018 -0.067 0.000 1.507 113 C CB 1.439 29.168 27.740 -0.017 0.000 2.028 113 C HN 0.914 nan 8.230 nan 0.000 0.475 114 E N 2.936 123.125 120.200 -0.017 0.000 2.274 114 E HA 0.469 5.023 4.350 0.341 0.000 0.269 114 E C -2.252 174.398 176.600 0.083 0.000 0.891 114 E CA -0.410 55.990 56.400 0.000 0.000 0.784 114 E CB 1.548 31.219 29.700 -0.049 0.000 1.225 114 E HN 0.672 nan 8.360 nan 0.000 0.412 115 Y N 3.292 123.553 120.300 -0.066 0.000 2.376 115 Y HA 0.433 5.148 4.550 0.275 0.000 0.340 115 Y C -0.181 175.602 175.900 -0.196 0.000 0.965 115 Y CA -0.939 57.079 58.100 -0.136 0.000 1.078 115 Y CB 1.463 39.850 38.460 -0.122 0.000 1.193 115 Y HN 0.590 nan 8.280 nan 0.000 0.452 116 R N 2.894 122.981 120.500 -0.688 0.000 2.509 116 R HA 0.286 4.830 4.340 0.341 0.000 0.300 116 R C 1.004 176.465 176.300 -1.397 0.000 0.985 116 R CA 0.514 56.184 56.100 -0.717 0.000 1.092 116 R CB 0.584 30.697 30.300 -0.312 0.000 1.237 116 R HN 1.095 nan 8.270 nan 0.000 0.546 117 G N 0.578 107.793 108.800 -2.642 0.000 2.175 117 G HA2 -0.275 3.889 3.960 0.341 0.000 0.244 117 G HA3 -0.275 3.889 3.960 0.341 0.000 0.244 117 G C -0.098 174.303 174.900 -0.833 0.000 0.982 117 G CA 0.310 44.097 45.100 -2.188 0.000 0.641 117 G HN 0.420 nan 8.290 nan 0.000 0.527 118 D N 0.000 120.072 120.400 -0.546 0.000 6.856 118 D HA 0.000 4.844 4.640 0.341 0.000 0.175 118 D CA 0.000 53.895 54.000 -0.175 0.000 0.868 118 D CB 0.000 40.710 40.800 -0.150 0.000 0.688 118 D HN 0.000 nan 8.370 nan 0.000 0.683