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_A DATA FIRST_RESID -1 DATA SEQUENCE SHXELFKEFT FESAHRLPHV PEGHKCGRLH GHSFRVAIHI EGEVDPHTGW DATA SEQUENCE IRDFAEIKAI FKPIYEQLDH NYLNDIPGLE NPTSENLCRW IWQQLKPLLP DATA SEQUENCE ELSKVRVHET CTSGCEYRGD 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 0.000 174.690 174.600 0.149 0.000 1.055 -1 S CA 0.000 58.248 58.200 0.080 0.000 1.107 -1 S CB 0.000 63.232 63.200 0.053 0.000 0.593 3 L N 4.713 125.972 121.223 0.059 0.000 2.344 3 L HA 0.713 5.056 4.340 0.005 0.000 0.272 3 L C -0.616 176.326 176.870 0.119 0.000 1.035 3 L CA -0.506 54.354 54.840 0.034 0.000 0.807 3 L CB 1.141 43.128 42.059 -0.119 0.000 1.237 3 L HN 0.521 nan 8.230 nan 0.000 0.442 4 F N 0.658 120.592 119.950 -0.027 0.000 2.626 4 F HA 0.795 5.326 4.527 0.006 0.000 0.311 4 F C -1.060 174.682 175.800 -0.096 0.000 1.088 4 F CA -1.140 56.724 58.000 -0.228 0.000 0.949 4 F CB 1.758 40.261 39.000 -0.828 0.000 1.322 4 F HN 0.347 nan 8.300 nan 0.000 0.461 5 K N 1.949 122.397 120.400 0.080 0.000 2.482 5 K HA 0.356 4.678 4.320 0.005 0.000 0.251 5 K C -1.736 174.755 176.600 -0.182 0.000 0.936 5 K CA -0.396 55.796 56.287 -0.159 0.000 0.791 5 K CB 1.973 34.409 32.500 -0.107 0.000 1.213 5 K HN 0.879 nan 8.250 nan 0.000 0.428 6 E N 4.199 124.194 120.200 -0.341 0.000 2.179 6 E HA 0.461 4.814 4.350 0.005 0.000 0.275 6 E C -1.251 174.996 176.600 -0.588 0.000 0.945 6 E CA -0.641 55.619 56.400 -0.233 0.000 0.792 6 E CB 0.692 30.397 29.700 0.008 0.000 1.125 6 E HN 0.447 nan 8.360 nan 0.000 0.397 7 F N 0.869 120.916 119.950 0.162 0.000 2.588 7 F HA 0.394 4.923 4.527 0.004 0.000 0.314 7 F C -0.166 175.849 175.800 0.359 0.000 1.069 7 F CA -0.822 57.332 58.000 0.258 0.000 0.931 7 F CB 2.534 41.787 39.000 0.423 0.000 1.260 7 F HN 0.187 nan 8.300 nan 0.000 0.465 8 T N 3.141 118.031 114.554 0.559 0.000 2.809 8 T HA 0.588 4.941 4.350 0.005 0.000 0.284 8 T C -1.067 174.008 174.700 0.625 0.000 0.992 8 T CA -0.502 61.850 62.100 0.420 0.000 0.957 8 T CB 0.394 69.403 68.868 0.234 0.000 0.942 8 T HN 0.378 nan 8.240 nan 0.000 0.439 9 F N 0.213 120.435 119.950 0.453 0.000 2.508 9 F HA 0.750 5.280 4.527 0.005 0.000 0.325 9 F C -0.044 175.898 175.800 0.236 0.000 1.090 9 F CA -1.336 56.823 58.000 0.265 0.000 0.945 9 F CB 1.150 40.153 39.000 0.005 0.000 1.156 9 F HN 0.170 nan 8.300 nan 0.000 0.463 10 E N 2.774 123.115 120.200 0.235 0.000 2.046 10 E HA 0.455 4.808 4.350 0.005 0.000 0.279 10 E C -0.957 175.655 176.600 0.020 0.000 0.989 10 E CA -0.333 56.092 56.400 0.041 0.000 0.798 10 E CB 1.483 31.072 29.700 -0.186 0.000 1.086 10 E HN 0.715 nan 8.360 nan 0.000 0.399 11 S N 0.726 116.546 115.700 0.199 0.000 2.618 11 S HA 0.781 5.254 4.470 0.005 0.000 0.277 11 S C -0.750 173.968 174.600 0.195 0.000 1.138 11 S CA -0.816 57.504 58.200 0.200 0.000 0.844 11 S CB 2.056 65.404 63.200 0.247 0.000 1.127 11 S HN 0.556 nan 8.310 nan 0.000 0.474 12 A N 1.244 124.163 122.820 0.165 0.000 2.320 12 A HA 0.918 5.241 4.320 0.005 0.000 0.334 12 A C -0.501 177.286 177.584 0.337 0.000 1.147 12 A CA -0.490 51.655 52.037 0.180 0.000 0.820 12 A CB 0.461 19.541 19.000 0.133 0.000 1.218 12 A HN 1.122 nan 8.150 nan 0.000 0.482 13 H N -0.743 118.361 119.070 0.056 0.000 2.932 13 H HA 0.809 5.368 4.556 0.004 0.000 0.307 13 H C -0.904 174.379 175.328 -0.074 0.000 1.391 13 H CA -1.067 55.005 56.048 0.040 0.000 1.130 13 H CB 1.171 30.939 29.762 0.010 0.000 1.836 13 H HN 0.857 nan 8.280 nan 0.000 0.522 14 R N 1.484 121.876 120.500 -0.180 0.000 2.629 14 R HA 0.438 4.781 4.340 0.005 0.000 0.266 14 R C -1.932 174.241 176.300 -0.212 0.000 1.051 14 R CA -1.071 54.924 56.100 -0.175 0.000 0.895 14 R CB 1.687 32.018 30.300 0.051 0.000 1.246 14 R HN 0.530 nan 8.270 nan 0.000 0.459 15 L N 3.061 124.188 121.223 -0.160 0.000 2.264 15 L HA 0.396 4.739 4.340 0.005 0.000 0.289 15 L C -1.441 175.320 176.870 -0.183 0.000 1.044 15 L CA -2.113 52.621 54.840 -0.176 0.000 0.807 15 L CB 1.835 43.806 42.059 -0.146 0.000 1.192 15 L HN 0.578 nan 8.230 nan 0.000 0.425 16 P HA -0.090 nan 4.420 nan 0.000 0.225 16 P C 0.597 177.676 177.300 -0.368 0.000 1.156 16 P CA 1.188 64.060 63.100 -0.381 0.000 0.787 16 P CB 0.186 31.532 31.700 -0.590 0.000 0.802 17 H N -0.659 118.377 119.070 -0.056 0.000 2.469 17 H HA 0.235 4.793 4.556 0.004 0.000 0.286 17 H C 0.525 175.808 175.328 -0.073 0.000 1.106 17 H CA -0.791 55.225 56.048 -0.053 0.000 1.055 17 H CB 0.185 29.918 29.762 -0.047 0.000 1.618 17 H HN -0.022 nan 8.280 nan 0.000 0.559 18 V N -2.105 117.791 119.914 -0.030 0.000 2.850 18 V HA 0.541 4.664 4.120 0.005 0.000 0.315 18 V C -2.196 173.895 176.094 -0.006 0.000 1.064 18 V CA -2.730 59.511 62.300 -0.098 0.000 0.979 18 V CB 1.433 33.035 31.823 -0.367 0.000 1.039 18 V HN -0.044 nan 8.190 nan 0.000 0.452 19 P HA 0.122 nan 4.420 nan 0.000 0.270 19 P C 0.758 178.105 177.300 0.078 0.000 1.227 19 P CA 0.055 63.196 63.100 0.069 0.000 0.788 19 P CB 0.517 32.273 31.700 0.094 0.000 0.926 20 E N 1.137 121.369 120.200 0.054 0.000 2.097 20 E HA -0.170 4.183 4.350 0.005 0.000 0.196 20 E C 1.774 178.404 176.600 0.051 0.000 1.000 20 E CA 2.066 58.492 56.400 0.044 0.000 0.804 20 E CB -0.991 28.726 29.700 0.029 0.000 0.740 20 E HN 0.628 nan 8.360 nan 0.000 0.454 21 G N -0.620 108.211 108.800 0.052 0.000 3.210 21 G HA2 -0.109 3.854 3.960 0.005 0.000 0.220 21 G HA3 -0.109 3.854 3.960 0.005 0.000 0.220 21 G C -0.061 174.863 174.900 0.040 0.000 1.200 21 G CA -0.188 44.931 45.100 0.032 0.000 0.834 21 G HN 0.224 nan 8.290 nan 0.000 0.524 22 H N 1.061 120.124 119.070 -0.012 0.000 2.517 22 H HA 0.170 4.728 4.556 0.004 0.000 0.317 22 H C 1.472 176.779 175.328 -0.035 0.000 1.080 22 H CA -0.319 55.718 56.048 -0.018 0.000 1.301 22 H CB 1.480 31.237 29.762 -0.008 0.000 1.425 22 H HN 0.312 nan 8.280 nan 0.000 0.471 23 K N 2.367 122.798 120.400 0.051 0.000 2.280 23 K HA -0.078 4.244 4.320 0.005 0.000 0.202 23 K C 1.448 178.046 176.600 -0.004 0.000 1.047 23 K CA 1.376 57.659 56.287 -0.006 0.000 0.942 23 K CB -0.224 32.214 32.500 -0.104 0.000 0.739 23 K HN 0.276 nan 8.250 nan 0.000 0.457 24 C N 1.019 120.465 119.300 0.244 0.000 2.468 24 C HA 0.098 4.561 4.460 0.005 0.000 0.277 24 C C 2.559 177.605 174.990 0.094 0.000 1.400 24 C CA 0.704 59.779 59.018 0.095 0.000 1.770 24 C CB -1.004 26.781 27.740 0.075 0.000 1.905 24 C HN 0.790 nan 8.230 nan 0.000 0.519 25 G N -0.125 108.718 108.800 0.071 0.000 2.777 25 G HA2 0.057 4.020 3.960 0.005 0.000 0.211 25 G HA3 0.057 4.020 3.960 0.005 0.000 0.211 25 G C 0.748 175.691 174.900 0.072 0.000 1.149 25 G CA -0.216 44.907 45.100 0.038 0.000 0.785 25 G HN 0.506 nan 8.290 nan 0.000 0.536 26 R N -0.201 120.356 120.500 0.095 0.000 2.539 26 R HA 0.282 4.625 4.340 0.005 0.000 0.275 26 R C -0.579 175.861 176.300 0.233 0.000 1.077 26 R CA -0.874 55.288 56.100 0.105 0.000 1.097 26 R CB 1.254 31.585 30.300 0.051 0.000 1.018 26 R HN 0.121 nan 8.270 nan 0.000 0.483 27 L N 5.183 126.490 121.223 0.140 0.000 2.534 27 L HA -0.015 4.328 4.340 0.005 0.000 0.271 27 L C 0.134 177.111 176.870 0.178 0.000 1.178 27 L CA 1.048 55.956 54.840 0.114 0.000 0.907 27 L CB -0.361 41.694 42.059 -0.006 0.000 1.164 27 L HN 0.696 nan 8.230 nan 0.000 0.482 28 H N 2.947 122.037 119.070 0.033 0.000 3.681 28 H HA 0.931 5.490 4.556 0.004 0.000 0.332 28 H C -0.476 174.845 175.328 -0.012 0.000 1.668 28 H CA -0.634 55.400 56.048 -0.023 0.000 1.170 28 H CB 1.240 30.966 29.762 -0.059 0.000 1.645 28 H HN 0.599 nan 8.280 nan 0.000 0.703 29 G N -0.995 107.643 108.800 -0.270 0.000 2.495 29 G HA2 0.479 4.442 3.960 0.005 0.000 0.294 29 G HA3 0.479 4.442 3.960 0.005 0.000 0.294 29 G C -2.083 172.406 174.900 -0.686 0.000 1.397 29 G CA -0.708 44.181 45.100 -0.351 0.000 0.790 29 G HN 0.843 nan 8.290 nan 0.000 0.486 30 H N -0.934 117.994 119.070 -0.237 0.000 3.017 30 H HA 0.438 4.998 4.556 0.006 0.000 0.346 30 H C -0.889 174.236 175.328 -0.339 0.000 1.286 30 H CA -0.602 55.184 56.048 -0.437 0.000 1.120 30 H CB 1.817 30.975 29.762 -1.006 0.000 1.860 30 H HN 0.417 nan 8.280 nan 0.000 0.542 31 S N 2.041 117.666 115.700 -0.125 0.000 3.036 31 S HA 0.204 4.677 4.470 0.005 0.000 0.301 31 S C -0.009 174.474 174.600 -0.194 0.000 1.205 31 S CA -0.448 57.698 58.200 -0.089 0.000 0.999 31 S CB -1.157 62.026 63.200 -0.029 0.000 1.337 31 S HN 0.194 nan 8.310 nan 0.000 0.515 32 F N 2.497 122.234 119.950 -0.355 0.000 2.471 32 F HA 0.275 4.804 4.527 0.004 0.000 0.353 32 F C 1.328 176.871 175.800 -0.428 0.000 1.113 32 F CA -0.131 57.542 58.000 -0.545 0.000 1.262 32 F CB 0.600 38.834 39.000 -1.277 0.000 1.146 32 F HN 0.230 nan 8.300 nan 0.000 0.578 33 R N 1.404 121.931 120.500 0.045 0.000 2.562 33 R HA 0.688 5.031 4.340 0.005 0.000 0.298 33 R C -1.544 174.957 176.300 0.335 0.000 0.961 33 R CA -1.027 55.181 56.100 0.181 0.000 0.881 33 R CB 2.378 32.764 30.300 0.144 0.000 1.159 33 R HN 0.477 nan 8.270 nan 0.000 0.450 34 V N 2.216 122.393 119.914 0.439 0.000 2.483 34 V HA 0.697 4.820 4.120 0.005 0.000 0.297 34 V C -0.983 175.329 176.094 0.363 0.000 1.027 34 V CA -0.460 62.116 62.300 0.459 0.000 0.855 34 V CB 1.606 33.806 31.823 0.629 0.000 0.995 34 V HN 0.913 nan 8.190 nan 0.000 0.424 35 A N 8.040 131.035 122.820 0.292 0.000 2.290 35 A HA 0.802 5.125 4.320 0.005 0.000 0.310 35 A C -0.617 177.112 177.584 0.242 0.000 1.202 35 A CA -0.557 51.609 52.037 0.215 0.000 0.837 35 A CB 0.536 19.611 19.000 0.124 0.000 1.139 35 A HN 0.684 nan 8.150 nan 0.000 0.509 36 I N 3.852 124.519 120.570 0.161 0.000 2.330 36 I HA 0.272 4.445 4.170 0.005 0.000 0.289 36 I C 0.037 176.224 176.117 0.118 0.000 1.001 36 I CA -0.100 61.278 61.300 0.131 0.000 1.193 36 I CB 0.330 38.338 38.000 0.013 0.000 1.345 36 I HN 0.622 nan 8.210 nan 0.000 0.461 37 H N 6.979 126.122 119.070 0.122 0.000 2.472 37 H HA 0.685 5.244 4.556 0.005 0.000 0.338 37 H C -0.278 175.089 175.328 0.065 0.000 1.133 37 H CA -0.653 55.481 56.048 0.144 0.000 1.216 37 H CB 3.094 32.936 29.762 0.134 0.000 1.497 37 H HN 0.553 nan 8.280 nan 0.000 0.500 38 I N -0.993 119.660 120.570 0.139 0.000 2.686 38 I HA 0.494 4.666 4.170 0.005 0.000 0.295 38 I C -0.904 175.226 176.117 0.021 0.000 1.114 38 I CA -0.874 60.450 61.300 0.042 0.000 1.038 38 I CB 2.916 40.897 38.000 -0.031 0.000 1.238 38 I HN 0.421 nan 8.210 nan 0.000 0.420 39 E N 3.128 123.325 120.200 -0.004 0.000 2.212 39 E HA 0.816 5.169 4.350 0.005 0.000 0.268 39 E C -0.425 176.086 176.600 -0.149 0.000 0.902 39 E CA -1.003 55.341 56.400 -0.094 0.000 0.779 39 E CB 2.446 32.161 29.700 0.025 0.000 1.172 39 E HN 1.022 nan 8.360 nan 0.000 0.409 40 G N 1.448 110.035 108.800 -0.355 0.000 2.451 40 G HA2 0.101 4.064 3.960 0.005 0.000 0.292 40 G HA3 0.101 4.064 3.960 0.005 0.000 0.292 40 G C -1.524 173.263 174.900 -0.188 0.000 1.427 40 G CA -0.872 44.118 45.100 -0.184 0.000 0.792 40 G HN 0.490 nan 8.290 nan 0.000 0.498 41 E N -0.184 120.022 120.200 0.009 0.000 2.316 41 E HA 0.363 4.716 4.350 0.005 0.000 0.275 41 E C 0.196 176.808 176.600 0.019 0.000 1.029 41 E CA -0.524 55.906 56.400 0.051 0.000 0.871 41 E CB 1.508 31.258 29.700 0.084 0.000 1.022 41 E HN 0.640 nan 8.360 nan 0.000 0.418 42 V N 5.497 125.422 119.914 0.019 0.000 2.470 42 V HA 0.016 4.138 4.120 0.005 0.000 0.276 42 V C -0.084 176.028 176.094 0.031 0.000 1.040 42 V CA -0.339 61.976 62.300 0.025 0.000 1.008 42 V CB 1.114 32.948 31.823 0.018 0.000 0.990 42 V HN 0.789 nan 8.190 nan 0.000 0.477 43 D N 8.069 128.495 120.400 0.045 0.000 2.434 43 D HA 0.125 4.768 4.640 0.005 0.000 0.252 43 D C -1.554 174.740 176.300 -0.011 0.000 1.185 43 D CA -1.195 52.823 54.000 0.030 0.000 0.886 43 D CB 1.990 42.822 40.800 0.052 0.000 1.148 43 D HN 0.438 nan 8.370 nan 0.000 0.483 44 P HA -0.168 nan 4.420 nan 0.000 0.214 44 P C 1.112 178.398 177.300 -0.023 0.000 1.163 44 P CA 1.385 64.483 63.100 -0.003 0.000 0.889 44 P CB 0.085 31.798 31.700 0.022 0.000 0.790 45 H N -0.801 118.217 119.070 -0.086 0.000 2.395 45 H HA -0.047 4.512 4.556 0.005 0.000 0.299 45 H C 1.387 176.595 175.328 -0.201 0.000 1.070 45 H CA 2.185 58.164 56.048 -0.115 0.000 1.356 45 H CB -0.548 29.161 29.762 -0.088 0.000 1.401 45 H HN 0.075 nan 8.280 nan 0.000 0.524 46 T N -3.407 110.949 114.554 -0.330 0.000 3.081 46 T HA 0.182 4.535 4.350 0.005 0.000 0.250 46 T C 1.729 175.940 174.700 -0.815 0.000 1.100 46 T CA 0.373 62.062 62.100 -0.684 0.000 1.038 46 T CB -0.299 68.123 68.868 -0.742 0.000 0.962 46 T HN 0.537 nan 8.240 nan 0.000 0.516 47 G N 1.597 110.148 108.800 -0.415 0.000 2.233 47 G HA2 -0.183 3.780 3.960 0.005 0.000 0.270 47 G HA3 -0.183 3.780 3.960 0.005 0.000 0.270 47 G C -0.190 174.645 174.900 -0.109 0.000 1.011 47 G CA 0.668 45.611 45.100 -0.260 0.000 0.762 47 G HN 0.968 nan 8.290 nan 0.000 0.511 48 W N -2.499 118.743 121.300 -0.096 0.000 3.042 48 W HA 0.781 5.444 4.660 0.004 0.000 0.342 48 W C 0.342 176.786 176.519 -0.125 0.000 1.240 48 W CA -1.810 55.457 57.345 -0.130 0.000 1.166 48 W CB -0.109 29.242 29.460 -0.182 0.000 1.469 48 W HN -0.054 nan 8.180 nan 0.000 0.579 49 I N 0.929 121.578 120.570 0.130 0.000 2.188 49 I HA 0.087 4.260 4.170 0.005 0.000 0.237 49 I C 0.979 177.077 176.117 -0.032 0.000 1.073 49 I CA 0.967 62.272 61.300 0.008 0.000 1.359 49 I CB -0.129 37.812 38.000 -0.098 0.000 1.083 49 I HN 0.415 nan 8.210 nan 0.000 0.412 50 R N 0.667 121.005 120.500 -0.271 0.000 2.626 50 R HA 0.153 4.495 4.340 0.005 0.000 0.274 50 R C -1.290 174.462 176.300 -0.914 0.000 1.031 50 R CA -0.693 55.157 56.100 -0.416 0.000 0.898 50 R CB 1.443 31.586 30.300 -0.261 0.000 1.222 50 R HN -0.049 nan 8.270 nan 0.000 0.455 51 D N 3.265 123.027 120.400 -1.063 0.000 2.531 51 D HA -0.090 4.552 4.640 0.005 0.000 0.239 51 D C 0.701 176.610 176.300 -0.651 0.000 1.144 51 D CA 0.498 53.786 54.000 -1.186 0.000 0.869 51 D CB 0.429 40.834 40.800 -0.658 0.000 1.160 51 D HN 0.399 nan 8.370 nan 0.000 0.484 52 F N 2.724 122.365 119.950 -0.516 0.000 2.161 52 F HA -0.188 4.341 4.527 0.004 0.000 0.300 52 F C 2.487 178.183 175.800 -0.174 0.000 1.089 52 F CA 1.368 59.195 58.000 -0.288 0.000 1.282 52 F CB -0.687 38.158 39.000 -0.258 0.000 1.010 52 F HN 0.548 nan 8.300 nan 0.000 0.485 53 A N -0.467 122.353 122.820 0.000 0.000 2.015 53 A HA -0.174 4.149 4.320 0.005 0.000 0.219 53 A C 2.083 179.672 177.584 0.008 0.000 1.163 53 A CA 1.594 53.641 52.037 0.016 0.000 0.646 53 A CB -0.663 18.335 19.000 -0.003 0.000 0.806 53 A HN 0.440 nan 8.150 nan 0.000 0.448 54 E N -0.490 119.681 120.200 -0.047 0.000 2.208 54 E HA -0.031 4.322 4.350 0.005 0.000 0.193 54 E C 1.633 178.234 176.600 0.003 0.000 0.988 54 E CA 0.760 57.140 56.400 -0.033 0.000 0.828 54 E CB -0.147 29.510 29.700 -0.072 0.000 0.763 54 E HN 0.712 nan 8.360 nan 0.000 0.478 55 I N 0.899 121.482 120.570 0.023 0.000 2.546 55 I HA -0.197 3.976 4.170 0.005 0.000 0.255 55 I C 2.408 178.643 176.117 0.197 0.000 1.163 55 I CA 0.828 62.180 61.300 0.087 0.000 1.457 55 I CB -0.024 38.035 38.000 0.099 0.000 1.092 55 I HN -0.017 nan 8.210 nan 0.000 0.434 56 K N 1.519 122.056 120.400 0.228 0.000 2.103 56 K HA -0.063 4.259 4.320 0.005 0.000 0.204 56 K C 2.165 178.839 176.600 0.124 0.000 1.052 56 K CA 1.214 57.673 56.287 0.287 0.000 0.945 56 K CB 0.000 32.663 32.500 0.270 0.000 0.722 56 K HN 0.234 nan 8.250 nan 0.000 0.443 57 A N 0.919 123.785 122.820 0.077 0.000 1.929 57 A HA -0.017 4.305 4.320 0.005 0.000 0.216 57 A C 2.019 179.613 177.584 0.018 0.000 1.176 57 A CA 0.971 53.028 52.037 0.033 0.000 0.628 57 A CB -0.402 18.611 19.000 0.021 0.000 0.816 57 A HN 0.307 nan 8.150 nan 0.000 0.444 58 I N -1.951 118.638 120.570 0.032 0.000 2.252 58 I HA -0.184 3.989 4.170 0.005 0.000 0.245 58 I C 2.276 178.420 176.117 0.045 0.000 1.102 58 I CA 1.214 62.527 61.300 0.022 0.000 1.385 58 I CB -0.245 37.764 38.000 0.016 0.000 1.064 58 I HN 0.389 nan 8.210 nan 0.000 0.414 59 F N 1.918 121.786 119.950 -0.137 0.000 2.234 59 F HA -0.177 4.353 4.527 0.005 0.000 0.299 59 F C 2.409 178.100 175.800 -0.181 0.000 1.087 59 F CA 1.398 59.264 58.000 -0.224 0.000 1.340 59 F CB -0.390 38.329 39.000 -0.469 0.000 1.031 59 F HN -0.116 nan 8.300 nan 0.000 0.500 60 K N 0.536 120.822 120.400 -0.189 0.000 2.052 60 K HA -0.230 4.093 4.320 0.005 0.000 0.215 60 K C -0.719 175.779 176.600 -0.171 0.000 1.053 60 K CA 2.363 58.545 56.287 -0.175 0.000 0.934 60 K CB -1.359 31.103 32.500 -0.063 0.000 0.717 60 K HN 0.182 nan 8.250 nan 0.000 0.450 61 P HA -0.130 nan 4.420 nan 0.000 0.218 61 P C 1.266 178.452 177.300 -0.189 0.000 1.149 61 P CA 1.380 64.403 63.100 -0.129 0.000 0.817 61 P CB -0.066 31.577 31.700 -0.095 0.000 0.785 62 I N -2.033 118.351 120.570 -0.311 0.000 2.233 62 I HA -0.231 3.942 4.170 0.005 0.000 0.243 62 I C 2.648 178.459 176.117 -0.509 0.000 1.093 62 I CA 1.141 62.228 61.300 -0.355 0.000 1.380 62 I CB -0.932 36.836 38.000 -0.387 0.000 1.067 62 I HN -0.154 nan 8.210 nan 0.000 0.413 63 Y N 2.155 121.824 120.300 -1.052 0.000 2.102 63 Y HA -0.336 4.216 4.550 0.004 0.000 0.280 63 Y C 2.423 178.092 175.900 -0.384 0.000 1.178 63 Y CA 1.988 59.588 58.100 -0.834 0.000 1.146 63 Y CB -0.293 37.692 38.460 -0.791 0.000 0.968 63 Y HN 0.183 nan 8.280 nan 0.000 0.504 64 E N -0.453 119.592 120.200 -0.258 0.000 2.150 64 E HA -0.255 4.098 4.350 0.005 0.000 0.193 64 E C 2.246 178.720 176.600 -0.209 0.000 0.985 64 E CA 1.124 57.406 56.400 -0.198 0.000 0.814 64 E CB -0.183 29.483 29.700 -0.057 0.000 0.752 64 E HN 0.641 nan 8.360 nan 0.000 0.466 65 Q N 0.181 119.867 119.800 -0.189 0.000 2.096 65 Q HA -0.169 4.173 4.340 0.005 0.000 0.204 65 Q C 2.176 178.027 176.000 -0.249 0.000 0.982 65 Q CA 1.079 56.795 55.803 -0.144 0.000 0.850 65 Q CB 0.067 28.797 28.738 -0.014 0.000 0.901 65 Q HN 0.318 nan 8.270 nan 0.000 0.422 66 L N -0.247 120.732 121.223 -0.406 0.000 2.102 66 L HA -0.010 4.333 4.340 0.005 0.000 0.202 66 L C 0.867 177.497 176.870 -0.399 0.000 1.076 66 L CA 0.035 54.532 54.840 -0.571 0.000 0.761 66 L CB -0.058 41.353 42.059 -1.080 0.000 0.921 66 L HN 0.125 nan 8.230 nan 0.000 0.444 67 D N -0.809 119.318 120.400 -0.455 0.000 2.424 67 D HA 0.001 4.643 4.640 0.005 0.000 0.244 67 D C 0.048 176.360 176.300 0.020 0.000 1.134 67 D CA 0.079 53.948 54.000 -0.218 0.000 0.881 67 D CB 0.262 40.728 40.800 -0.557 0.000 1.191 67 D HN 0.162 nan 8.370 nan 0.000 0.445 68 H N 1.363 120.427 119.070 -0.009 0.000 2.713 68 H HA -0.189 4.370 4.556 0.005 0.000 0.311 68 H C -0.685 174.642 175.328 -0.001 0.000 1.175 68 H CA 0.984 57.040 56.048 0.012 0.000 1.143 68 H CB -1.182 28.585 29.762 0.008 0.000 1.434 68 H HN 0.338 nan 8.280 nan 0.000 0.418 69 N N -0.915 117.801 118.700 0.027 0.000 2.697 69 N HA 0.257 4.999 4.740 0.005 0.000 0.272 69 N C -1.228 174.330 175.510 0.080 0.000 1.381 69 N CA -0.738 52.330 53.050 0.029 0.000 0.797 69 N CB 1.120 39.584 38.487 -0.039 0.000 1.523 69 N HN 0.059 nan 8.380 nan 0.000 0.518 70 Y N 1.809 122.068 120.300 -0.068 0.000 2.353 70 Y HA 0.279 4.831 4.550 0.004 0.000 0.340 70 Y C 0.763 176.601 175.900 -0.103 0.000 0.972 70 Y CA -0.533 57.530 58.100 -0.062 0.000 1.157 70 Y CB 0.327 38.758 38.460 -0.048 0.000 1.157 70 Y HN 0.414 nan 8.280 nan 0.000 0.495 71 L N 4.723 125.800 121.223 -0.244 0.000 2.131 71 L HA -0.186 4.157 4.340 0.005 0.000 0.210 71 L C 1.508 178.061 176.870 -0.528 0.000 1.092 71 L CA 1.407 56.018 54.840 -0.382 0.000 0.759 71 L CB -1.037 40.847 42.059 -0.291 0.000 0.903 71 L HN 0.650 nan 8.230 nan 0.000 0.435 72 N N -0.420 117.775 118.700 -0.842 0.000 2.519 72 N HA -0.142 4.601 4.740 0.005 0.000 0.186 72 N C 1.043 176.234 175.510 -0.532 0.000 1.062 72 N CA 0.778 53.383 53.050 -0.741 0.000 0.910 72 N CB -0.151 37.779 38.487 -0.929 0.000 0.958 72 N HN 0.293 nan 8.380 nan 0.000 0.445 73 D N -0.181 119.930 120.400 -0.482 0.000 2.350 73 D HA 0.128 4.771 4.640 0.005 0.000 0.213 73 D C 0.118 176.316 176.300 -0.170 0.000 1.031 73 D CA 0.087 53.962 54.000 -0.208 0.000 0.861 73 D CB 0.332 41.096 40.800 -0.060 0.000 0.926 73 D HN 0.267 nan 8.370 nan 0.000 0.520 74 I N 2.263 122.685 120.570 -0.246 0.000 2.416 74 I HA 0.124 4.297 4.170 0.005 0.000 0.288 74 I C -2.121 173.905 176.117 -0.151 0.000 1.051 74 I CA -1.923 59.251 61.300 -0.210 0.000 1.375 74 I CB 0.844 38.600 38.000 -0.406 0.000 1.407 74 I HN -0.347 nan 8.210 nan 0.000 0.516 75 P HA 0.023 nan 4.420 nan 0.000 0.261 75 P C 0.798 178.135 177.300 0.062 0.000 1.183 75 P CA 0.748 63.856 63.100 0.013 0.000 0.761 75 P CB 0.542 32.274 31.700 0.055 0.000 0.785 76 G N 2.704 111.519 108.800 0.023 0.000 2.213 76 G HA2 -0.228 3.735 3.960 0.005 0.000 0.226 76 G HA3 -0.228 3.735 3.960 0.005 0.000 0.226 76 G C 0.290 175.169 174.900 -0.035 0.000 0.992 76 G CA -0.270 44.870 45.100 0.066 0.000 0.632 76 G HN 0.500 nan 8.290 nan 0.000 0.511 77 L N 0.666 121.781 121.223 -0.179 0.000 3.154 77 L HA 0.415 4.758 4.340 0.005 0.000 0.266 77 L C 1.489 178.225 176.870 -0.222 0.000 1.300 77 L CA -0.284 54.400 54.840 -0.260 0.000 1.028 77 L CB 0.817 42.580 42.059 -0.493 0.000 1.412 77 L HN 0.060 nan 8.230 nan 0.000 0.564 78 E N 0.040 120.149 120.200 -0.151 0.000 2.347 78 E HA -0.075 4.278 4.350 0.005 0.000 0.196 78 E C 0.691 177.202 176.600 -0.149 0.000 1.008 78 E CA 0.531 56.841 56.400 -0.151 0.000 0.852 78 E CB 0.037 29.681 29.700 -0.093 0.000 0.783 78 E HN 0.179 nan 8.360 nan 0.000 0.505 79 N N 0.493 119.133 118.700 -0.100 0.000 2.976 79 N HA 0.117 4.860 4.740 0.005 0.000 0.255 79 N C -2.606 172.872 175.510 -0.054 0.000 1.312 79 N CA -2.223 50.779 53.050 -0.080 0.000 0.897 79 N CB 0.790 39.290 38.487 0.021 0.000 1.184 79 N HN -0.165 nan 8.380 nan 0.000 0.497 80 P HA 0.097 nan 4.420 nan 0.000 0.218 80 P C -0.068 177.325 177.300 0.155 0.000 1.793 80 P CA -0.178 62.932 63.100 0.015 0.000 0.941 80 P CB -0.911 30.811 31.700 0.037 0.000 1.919 81 T N -2.970 111.638 114.554 0.090 0.000 2.802 81 T HA 0.088 4.441 4.350 0.005 0.000 0.305 81 T C 1.526 176.321 174.700 0.158 0.000 1.053 81 T CA -0.105 62.074 62.100 0.131 0.000 1.058 81 T CB 0.291 69.199 68.868 0.066 0.000 0.988 81 T HN -0.044 nan 8.240 nan 0.000 0.539 82 S N 0.738 116.543 115.700 0.175 0.000 2.370 82 S HA -0.143 4.329 4.470 0.005 0.000 0.226 82 S C 2.037 176.689 174.600 0.088 0.000 1.033 82 S CA 1.747 60.037 58.200 0.149 0.000 1.011 82 S CB -0.602 62.662 63.200 0.107 0.000 0.852 82 S HN 0.857 nan 8.310 nan 0.000 0.457 83 E N 1.464 121.691 120.200 0.045 0.000 2.058 83 E HA -0.110 4.243 4.350 0.005 0.000 0.194 83 E C 1.901 178.483 176.600 -0.030 0.000 0.997 83 E CA 1.233 57.626 56.400 -0.011 0.000 0.801 83 E CB -0.172 29.508 29.700 -0.033 0.000 0.746 83 E HN 0.319 nan 8.360 nan 0.000 0.450 84 N N -0.110 118.594 118.700 0.006 0.000 2.331 84 N HA -0.076 4.667 4.740 0.005 0.000 0.180 84 N C 1.533 177.090 175.510 0.078 0.000 1.019 84 N CA 0.398 53.458 53.050 0.016 0.000 0.881 84 N CB -0.093 38.402 38.487 0.014 0.000 0.972 84 N HN 0.087 nan 8.380 nan 0.000 0.435 85 L N 0.547 121.818 121.223 0.081 0.000 2.093 85 L HA -0.025 4.318 4.340 0.005 0.000 0.208 85 L C 2.159 179.172 176.870 0.239 0.000 1.085 85 L CA 1.241 56.153 54.840 0.121 0.000 0.755 85 L CB -0.820 41.281 42.059 0.069 0.000 0.904 85 L HN 0.118 nan 8.230 nan 0.000 0.435 86 C N -0.530 118.880 119.300 0.184 0.000 2.432 86 C HA -0.167 4.296 4.460 0.005 0.000 0.277 86 C C 2.973 178.127 174.990 0.273 0.000 1.249 86 C CA 1.151 60.307 59.018 0.230 0.000 1.725 86 C CB -0.799 27.026 27.740 0.142 0.000 2.028 86 C HN 0.555 nan 8.230 nan 0.000 0.477 87 R N -0.992 119.546 120.500 0.062 0.000 2.083 87 R HA -0.216 4.126 4.340 0.005 0.000 0.237 87 R C 2.229 178.698 176.300 0.282 0.000 1.137 87 R CA 2.291 58.397 56.100 0.011 0.000 0.951 87 R CB -0.586 29.600 30.300 -0.191 0.000 0.851 87 R HN 0.738 nan 8.270 nan 0.000 0.434 88 W N 1.213 122.562 121.300 0.080 0.000 2.335 88 W HA -0.169 4.493 4.660 0.003 0.000 0.311 88 W C 1.819 178.418 176.519 0.134 0.000 1.213 88 W CA 1.707 59.102 57.345 0.083 0.000 1.274 88 W CB -0.291 29.179 29.460 0.017 0.000 1.148 88 W HN 0.049 nan 8.180 nan 0.000 0.498 89 I N -0.160 120.693 120.570 0.473 0.000 2.208 89 I HA -0.357 3.816 4.170 0.005 0.000 0.245 89 I C 2.458 178.692 176.117 0.195 0.000 1.097 89 I CA 1.605 63.094 61.300 0.316 0.000 1.363 89 I CB -1.014 37.250 38.000 0.440 0.000 1.051 89 I HN 0.287 nan 8.210 nan 0.000 0.413 90 W N 2.248 123.634 121.300 0.144 0.000 2.335 90 W HA -0.247 4.416 4.660 0.005 0.000 0.311 90 W C 2.364 178.902 176.519 0.032 0.000 1.213 90 W CA 1.748 59.172 57.345 0.132 0.000 1.274 90 W CB -0.449 29.195 29.460 0.306 0.000 1.148 90 W HN 0.257 nan 8.180 nan 0.000 0.498 91 Q N -0.313 119.648 119.800 0.268 0.000 2.079 91 Q HA -0.241 4.101 4.340 0.005 0.000 0.200 91 Q C 2.251 178.155 176.000 -0.159 0.000 0.974 91 Q CA 1.501 57.356 55.803 0.088 0.000 0.840 91 Q CB -0.400 28.369 28.738 0.051 0.000 0.898 91 Q HN 0.246 nan 8.270 nan 0.000 0.430 92 Q N 0.256 119.856 119.800 -0.333 0.000 2.124 92 Q HA -0.090 4.253 4.340 0.005 0.000 0.202 92 Q C 2.011 177.872 176.000 -0.231 0.000 0.977 92 Q CA 1.114 56.679 55.803 -0.396 0.000 0.850 92 Q CB -0.057 28.295 28.738 -0.643 0.000 0.901 92 Q HN 0.415 nan 8.270 nan 0.000 0.429 93 L N -0.050 121.055 121.223 -0.196 0.000 2.253 93 L HA -0.050 4.293 4.340 0.005 0.000 0.205 93 L C 2.276 179.002 176.870 -0.240 0.000 1.078 93 L CA 0.394 55.132 54.840 -0.170 0.000 0.805 93 L CB -0.084 41.880 42.059 -0.158 0.000 0.963 93 L HN 0.060 nan 8.230 nan 0.000 0.459 94 K N 0.977 121.166 120.400 -0.353 0.000 2.063 94 K HA -0.142 4.180 4.320 0.005 0.000 0.208 94 K C -0.776 175.702 176.600 -0.203 0.000 1.048 94 K CA 1.664 57.715 56.287 -0.392 0.000 0.928 94 K CB -1.253 30.956 32.500 -0.486 0.000 0.713 94 K HN 0.163 nan 8.250 nan 0.000 0.442 95 P HA -0.084 nan 4.420 nan 0.000 0.226 95 P C 0.743 177.992 177.300 -0.084 0.000 1.153 95 P CA 1.156 64.201 63.100 -0.090 0.000 0.777 95 P CB 0.094 31.749 31.700 -0.074 0.000 0.794 96 L N -2.009 119.155 121.223 -0.099 0.000 2.590 96 L HA 0.220 4.562 4.340 0.005 0.000 0.227 96 L C 0.855 177.678 176.870 -0.079 0.000 1.099 96 L CA 0.123 54.916 54.840 -0.077 0.000 0.872 96 L CB 0.143 42.159 42.059 -0.072 0.000 1.088 96 L HN -0.096 nan 8.230 nan 0.000 0.479 97 L N 0.049 121.206 121.223 -0.109 0.000 2.457 97 L HA 0.385 4.728 4.340 0.005 0.000 0.259 97 L C -2.132 174.652 176.870 -0.143 0.000 1.377 97 L CA -1.205 53.566 54.840 -0.115 0.000 0.887 97 L CB 0.960 42.943 42.059 -0.126 0.000 1.085 97 L HN -0.250 nan 8.230 nan 0.000 0.509 98 P HA -0.180 nan 4.420 nan 0.000 0.217 98 P C 0.873 178.123 177.300 -0.083 0.000 1.148 98 P CA 1.266 64.315 63.100 -0.086 0.000 0.828 98 P CB 0.181 31.854 31.700 -0.045 0.000 0.783 99 E N -0.492 119.663 120.200 -0.076 0.000 2.502 99 E HA -0.041 4.312 4.350 0.005 0.000 0.194 99 E C 0.563 177.120 176.600 -0.071 0.000 1.062 99 E CA -0.199 56.170 56.400 -0.051 0.000 0.867 99 E CB -0.730 28.945 29.700 -0.041 0.000 0.888 99 E HN 0.168 nan 8.360 nan 0.000 0.510 100 L N 3.041 124.165 121.223 -0.164 0.000 2.640 100 L HA -0.111 4.232 4.340 0.005 0.000 0.280 100 L C 0.850 177.627 176.870 -0.155 0.000 1.229 100 L CA 0.775 55.460 54.840 -0.259 0.000 0.919 100 L CB 0.665 42.367 42.059 -0.594 0.000 1.168 100 L HN 0.136 nan 8.230 nan 0.000 0.496 101 S N 2.652 118.378 115.700 0.043 0.000 2.549 101 S HA 0.294 4.767 4.470 0.005 0.000 0.225 101 S C 0.321 175.146 174.600 0.375 0.000 1.039 101 S CA -0.120 58.214 58.200 0.223 0.000 0.942 101 S CB 0.163 63.460 63.200 0.162 0.000 0.881 101 S HN 0.640 nan 8.310 nan 0.000 0.503 102 K N 0.543 121.174 120.400 0.385 0.000 2.580 102 K HA 0.510 4.833 4.320 0.005 0.000 0.258 102 K C -2.311 174.505 176.600 0.359 0.000 0.936 102 K CA -0.495 55.989 56.287 0.329 0.000 0.852 102 K CB 2.053 34.528 32.500 -0.041 0.000 1.329 102 K HN 0.021 nan 8.250 nan 0.000 0.430 103 V N 4.243 124.404 119.914 0.412 0.000 2.495 103 V HA 0.568 4.690 4.120 0.005 0.000 0.298 103 V C -0.464 175.775 176.094 0.242 0.000 1.031 103 V CA -0.717 61.796 62.300 0.355 0.000 0.871 103 V CB 1.634 33.725 31.823 0.447 0.000 0.988 103 V HN 0.676 nan 8.190 nan 0.000 0.432 104 R N 2.853 123.475 120.500 0.204 0.000 2.439 104 R HA 0.688 5.030 4.340 0.005 0.000 0.310 104 R C -1.018 175.341 176.300 0.098 0.000 0.955 104 R CA -0.529 55.622 56.100 0.085 0.000 0.853 104 R CB 2.201 32.554 30.300 0.088 0.000 1.171 104 R HN 0.639 nan 8.270 nan 0.000 0.449 105 V N 1.339 121.260 119.914 0.011 0.000 2.495 105 V HA 0.468 4.591 4.120 0.005 0.000 0.298 105 V C -0.590 175.407 176.094 -0.162 0.000 1.031 105 V CA -0.609 61.736 62.300 0.076 0.000 0.871 105 V CB 1.754 33.726 31.823 0.248 0.000 0.988 105 V HN 0.767 nan 8.190 nan 0.000 0.432 106 H N 3.780 122.910 119.070 0.100 0.000 2.661 106 H HA 0.341 4.899 4.556 0.002 0.000 0.290 106 H C 0.547 175.823 175.328 -0.086 0.000 1.082 106 H CA 0.023 56.075 56.048 0.008 0.000 1.234 106 H CB 1.860 31.616 29.762 -0.010 0.000 1.387 106 H HN 0.951 nan 8.280 nan 0.000 0.476 107 E N 2.481 122.617 120.200 -0.106 0.000 2.058 107 E HA -0.126 4.227 4.350 0.005 0.000 0.194 107 E C 0.627 176.847 176.600 -0.633 0.000 0.997 107 E CA 1.454 57.531 56.400 -0.538 0.000 0.801 107 E CB 0.511 29.909 29.700 -0.505 0.000 0.746 107 E HN 0.687 nan 8.360 nan 0.000 0.450 108 T N -4.483 109.895 114.554 -0.292 0.000 2.831 108 T HA 0.205 4.557 4.350 0.005 0.000 0.287 108 T C 0.926 175.597 174.700 -0.049 0.000 1.070 108 T CA -0.641 61.363 62.100 -0.160 0.000 1.010 108 T CB 1.122 69.925 68.868 -0.108 0.000 1.264 108 T HN 0.066 nan 8.240 nan 0.000 0.532 109 C N 1.269 120.547 119.300 -0.037 0.000 2.437 109 C HA 0.110 4.573 4.460 0.005 0.000 0.283 109 C C 2.278 177.264 174.990 -0.007 0.000 1.424 109 C CA 1.181 60.182 59.018 -0.029 0.000 1.782 109 C CB -1.622 26.101 27.740 -0.029 0.000 1.833 109 C HN 1.021 nan 8.230 nan 0.000 0.532 110 T N -2.669 111.888 114.554 0.006 0.000 3.252 110 T HA 0.294 4.647 4.350 0.005 0.000 0.286 110 T C 0.055 174.773 174.700 0.031 0.000 1.013 110 T CA 0.228 62.338 62.100 0.017 0.000 0.914 110 T CB -0.064 68.808 68.868 0.006 0.000 1.131 110 T HN 0.445 nan 8.240 nan 0.000 0.529 111 S N -0.720 115.011 115.700 0.052 0.000 2.579 111 S HA 0.878 5.350 4.470 0.005 0.000 0.272 111 S C -0.557 174.089 174.600 0.076 0.000 1.141 111 S CA -0.507 57.718 58.200 0.041 0.000 0.843 111 S CB 1.806 65.004 63.200 -0.004 0.000 1.122 111 S HN 0.895 nan 8.310 nan 0.000 0.468 112 G N -0.478 108.311 108.800 -0.018 0.000 2.732 112 G HA2 0.604 4.567 3.960 0.005 0.000 0.296 112 G HA3 0.604 4.567 3.960 0.005 0.000 0.296 112 G C -1.503 173.307 174.900 -0.150 0.000 1.448 112 G CA -0.363 44.611 45.100 -0.211 0.000 0.911 112 G HN 1.272 nan 8.290 nan 0.000 0.528 113 C N 0.740 119.930 119.300 -0.184 0.000 2.712 113 C HA 0.899 5.361 4.460 0.005 0.000 0.308 113 C C -0.713 174.241 174.990 -0.060 0.000 1.201 113 C CA -0.494 58.478 59.018 -0.076 0.000 1.554 113 C CB 1.367 29.095 27.740 -0.019 0.000 2.117 113 C HN 0.919 nan 8.230 nan 0.000 0.480 114 E N 2.899 123.094 120.200 -0.010 0.000 2.275 114 E HA 0.517 4.870 4.350 0.005 0.000 0.270 114 E C -2.270 174.391 176.600 0.100 0.000 0.882 114 E CA -0.418 55.996 56.400 0.023 0.000 0.758 114 E CB 1.747 31.428 29.700 -0.032 0.000 1.195 114 E HN 0.689 nan 8.360 nan 0.000 0.419 115 Y N 3.117 123.394 120.300 -0.039 0.000 2.425 115 Y HA 0.439 4.991 4.550 0.003 0.000 0.344 115 Y C -0.404 175.380 175.900 -0.192 0.000 0.969 115 Y CA -1.056 56.966 58.100 -0.130 0.000 1.052 115 Y CB 1.557 39.944 38.460 -0.122 0.000 1.215 115 Y HN 0.599 nan 8.280 nan 0.000 0.451 116 R N 2.971 123.008 120.500 -0.772 0.000 2.613 116 R HA 0.283 4.626 4.340 0.005 0.000 0.361 116 R C 0.946 176.302 176.300 -1.574 0.000 1.072 116 R CA 0.326 55.923 56.100 -0.838 0.000 1.089 116 R CB 0.578 30.681 30.300 -0.327 0.000 1.343 116 R HN 1.056 nan 8.270 nan 0.000 0.571 117 G N 1.422 108.430 108.800 -2.986 0.000 2.189 117 G HA2 -0.362 3.600 3.960 0.005 0.000 0.267 117 G HA3 -0.362 3.600 3.960 0.005 0.000 0.267 117 G C 0.007 174.412 174.900 -0.825 0.000 0.975 117 G CA 0.871 44.769 45.100 -2.004 0.000 0.644 117 G HN 0.474 nan 8.290 nan 0.000 0.537 118 D N 0.000 120.008 120.400 -0.654 0.000 6.856 118 D HA 0.000 4.643 4.640 0.005 0.000 0.175 118 D CA 0.000 53.867 54.000 -0.221 0.000 0.868 118 D CB 0.000 40.700 40.800 -0.167 0.000 0.688 118 D HN 0.000 nan 8.370 nan 0.000 0.683