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 1r69_1_A DATA FIRST_RESID 1 DATA SEQUENCE SISSRVKSKR IQLGLNQAEL AQKVGTTQQS IEQLENGKTK RPRFLPELAS DATA SEQUENCE ALGVSVDWLL NGT 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 0.000 174.507 174.600 -0.155 0.000 1.055 1 S CA 0.000 58.126 58.200 -0.123 0.000 1.107 1 S CB 0.000 63.151 63.200 -0.081 0.000 0.593 2 I N 1.803 122.289 120.570 -0.140 0.000 2.361 2 I HA -0.158 4.015 4.170 0.005 0.000 0.251 2 I C 2.342 178.414 176.117 -0.077 0.000 1.133 2 I CA 2.354 63.574 61.300 -0.134 0.000 1.413 2 I CB -0.295 37.644 38.000 -0.101 0.000 1.073 2 I HN 0.835 nan 8.210 nan 0.000 0.424 3 S N 0.143 115.814 115.700 -0.050 0.000 2.368 3 S HA -0.206 4.267 4.470 0.005 0.000 0.224 3 S C 2.169 176.762 174.600 -0.012 0.000 1.029 3 S CA 1.313 59.503 58.200 -0.017 0.000 0.988 3 S CB -1.026 62.167 63.200 -0.012 0.000 0.838 3 S HN 0.680 nan 8.310 nan 0.000 0.462 4 S N 2.167 117.849 115.700 -0.031 0.000 2.387 4 S HA 0.031 4.504 4.470 0.005 0.000 0.226 4 S C 2.051 176.650 174.600 -0.002 0.000 1.026 4 S CA 0.398 58.590 58.200 -0.013 0.000 0.972 4 S CB -0.518 62.671 63.200 -0.019 0.000 0.814 4 S HN 0.533 nan 8.310 nan 0.000 0.477 5 R N 0.361 120.824 120.500 -0.062 0.000 2.115 5 R HA 0.063 4.406 4.340 0.005 0.000 0.230 5 R C 2.255 178.614 176.300 0.098 0.000 1.111 5 R CA 1.294 57.356 56.100 -0.063 0.000 0.976 5 R CB -0.561 29.433 30.300 -0.510 0.000 0.870 5 R HN 0.357 nan 8.270 nan 0.000 0.445 6 V N 1.121 121.068 119.914 0.055 0.000 2.323 6 V HA -0.225 3.898 4.120 0.005 0.000 0.244 6 V C 2.335 178.485 176.094 0.094 0.000 1.041 6 V CA 1.580 63.939 62.300 0.099 0.000 1.025 6 V CB -0.371 31.498 31.823 0.076 0.000 0.656 6 V HN 0.274 nan 8.190 nan 0.000 0.451 7 K N -0.051 120.390 120.400 0.067 0.000 2.002 7 K HA -0.212 4.111 4.320 0.005 0.000 0.209 7 K C 2.533 179.175 176.600 0.070 0.000 1.048 7 K CA 1.817 58.138 56.287 0.056 0.000 0.930 7 K CB -0.400 32.123 32.500 0.039 0.000 0.714 7 K HN 0.373 nan 8.250 nan 0.000 0.438 8 S N 0.392 116.146 115.700 0.089 0.000 2.365 8 S HA -0.153 4.321 4.470 0.005 0.000 0.225 8 S C 1.879 176.546 174.600 0.111 0.000 1.039 8 S CA 1.394 59.657 58.200 0.105 0.000 1.033 8 S CB -0.117 63.169 63.200 0.144 0.000 0.887 8 S HN 0.233 nan 8.310 nan 0.000 0.447 9 K N 1.133 121.623 120.400 0.150 0.000 2.062 9 K HA -0.018 4.305 4.320 0.005 0.000 0.205 9 K C 2.360 179.001 176.600 0.070 0.000 1.051 9 K CA 1.379 57.734 56.287 0.114 0.000 0.941 9 K CB -0.463 32.132 32.500 0.158 0.000 0.719 9 K HN 0.675 nan 8.250 nan 0.000 0.440 10 R N 0.543 121.086 120.500 0.072 0.000 2.096 10 R HA -0.003 4.340 4.340 0.005 0.000 0.235 10 R C 2.278 178.597 176.300 0.033 0.000 1.127 10 R CA 1.305 57.433 56.100 0.046 0.000 0.968 10 R CB -0.772 29.553 30.300 0.042 0.000 0.861 10 R HN 0.052 nan 8.270 nan 0.000 0.440 11 I N 1.240 121.832 120.570 0.037 0.000 2.226 11 I HA -0.250 3.923 4.170 0.005 0.000 0.245 11 I C 2.915 179.045 176.117 0.021 0.000 1.100 11 I CA 1.538 62.854 61.300 0.027 0.000 1.374 11 I CB -0.386 37.632 38.000 0.030 0.000 1.057 11 I HN 0.388 nan 8.210 nan 0.000 0.413 12 Q N 0.955 120.769 119.800 0.023 0.000 2.226 12 Q HA -0.165 4.178 4.340 0.005 0.000 0.204 12 Q C 2.105 178.108 176.000 0.004 0.000 0.975 12 Q CA 1.255 57.065 55.803 0.011 0.000 0.866 12 Q CB 0.123 28.866 28.738 0.008 0.000 0.915 12 Q HN 0.543 nan 8.270 nan 0.000 0.440 13 L N -1.071 120.157 121.223 0.007 0.000 2.567 13 L HA 0.203 4.546 4.340 0.005 0.000 0.225 13 L C 0.976 177.848 176.870 0.003 0.000 1.119 13 L CA 0.395 55.237 54.840 0.003 0.000 0.871 13 L CB 0.255 42.318 42.059 0.006 0.000 1.036 13 L HN 0.447 nan 8.230 nan 0.000 0.459 14 G N 1.336 110.140 108.800 0.006 0.000 2.225 14 G HA2 -0.258 3.705 3.960 0.005 0.000 0.264 14 G HA3 -0.258 3.705 3.960 0.005 0.000 0.264 14 G C -0.215 174.688 174.900 0.005 0.000 1.060 14 G CA -0.122 44.981 45.100 0.005 0.000 0.833 14 G HN 0.220 nan 8.290 nan 0.000 0.498 15 L N 0.344 121.572 121.223 0.008 0.000 2.329 15 L HA 0.561 4.904 4.340 0.005 0.000 0.279 15 L C 0.465 177.340 176.870 0.008 0.000 1.014 15 L CA -1.312 53.532 54.840 0.006 0.000 0.814 15 L CB 1.549 43.612 42.059 0.007 0.000 1.257 15 L HN 0.401 nan 8.230 nan 0.000 0.424 16 N N 0.939 119.641 118.700 0.003 0.000 2.478 16 N HA 0.202 4.945 4.740 0.005 0.000 0.275 16 N C 0.268 175.779 175.510 0.001 0.000 1.221 16 N CA -0.733 52.319 53.050 0.004 0.000 0.979 16 N CB 0.521 39.009 38.487 0.002 0.000 1.202 16 N HN 0.520 nan 8.380 nan 0.000 0.564 17 Q N -0.747 119.054 119.800 0.001 0.000 2.124 17 Q HA -0.084 4.259 4.340 0.005 0.000 0.202 17 Q C 1.756 177.747 176.000 -0.015 0.000 0.977 17 Q CA 1.979 57.780 55.803 -0.003 0.000 0.850 17 Q CB -0.334 28.405 28.738 0.001 0.000 0.901 17 Q HN 0.778 nan 8.270 nan 0.000 0.429 18 A N 1.201 124.013 122.820 -0.014 0.000 1.930 18 A HA -0.219 4.104 4.320 0.005 0.000 0.217 18 A C 1.798 179.367 177.584 -0.026 0.000 1.175 18 A CA 1.401 53.426 52.037 -0.021 0.000 0.627 18 A CB -0.307 18.684 19.000 -0.015 0.000 0.815 18 A HN 0.321 nan 8.150 nan 0.000 0.443 19 E N -0.830 119.358 120.200 -0.019 0.000 2.106 19 E HA -0.150 4.203 4.350 0.005 0.000 0.192 19 E C 1.918 178.502 176.600 -0.027 0.000 0.984 19 E CA 1.104 57.492 56.400 -0.020 0.000 0.806 19 E CB -0.201 29.492 29.700 -0.011 0.000 0.750 19 E HN 0.498 nan 8.360 nan 0.000 0.458 20 L N 0.875 122.082 121.223 -0.026 0.000 2.093 20 L HA -0.064 4.279 4.340 0.005 0.000 0.208 20 L C 2.176 179.002 176.870 -0.074 0.000 1.085 20 L CA 1.716 56.536 54.840 -0.034 0.000 0.755 20 L CB -0.492 41.559 42.059 -0.014 0.000 0.904 20 L HN 0.021 nan 8.230 nan 0.000 0.435 21 A N -0.952 121.818 122.820 -0.083 0.000 1.865 21 A HA -0.282 4.041 4.320 0.005 0.000 0.217 21 A C 2.206 179.718 177.584 -0.119 0.000 1.191 21 A CA 1.984 53.944 52.037 -0.128 0.000 0.623 21 A CB -0.661 18.281 19.000 -0.097 0.000 0.826 21 A HN 0.629 nan 8.150 nan 0.000 0.444 22 Q N -0.632 119.123 119.800 -0.076 0.000 2.170 22 Q HA -0.127 4.216 4.340 0.005 0.000 0.203 22 Q C 2.064 178.029 176.000 -0.058 0.000 0.976 22 Q CA 1.363 57.130 55.803 -0.060 0.000 0.858 22 Q CB -0.110 28.605 28.738 -0.039 0.000 0.907 22 Q HN 0.524 nan 8.270 nan 0.000 0.433 23 K N -0.041 120.326 120.400 -0.056 0.000 2.103 23 K HA -0.067 4.256 4.320 0.005 0.000 0.204 23 K C 1.984 178.551 176.600 -0.056 0.000 1.052 23 K CA 0.955 57.216 56.287 -0.043 0.000 0.945 23 K CB 0.110 32.593 32.500 -0.029 0.000 0.722 23 K HN 0.092 nan 8.250 nan 0.000 0.443 24 V N -0.084 119.770 119.914 -0.099 0.000 2.649 24 V HA -0.021 4.102 4.120 0.005 0.000 0.248 24 V C 1.209 177.213 176.094 -0.151 0.000 1.054 24 V CA 1.284 63.498 62.300 -0.144 0.000 1.073 24 V CB -0.280 31.383 31.823 -0.267 0.000 0.699 24 V HN 0.610 nan 8.190 nan 0.000 0.463 25 G N 0.426 109.138 108.800 -0.146 0.000 2.203 25 G HA2 -0.203 3.761 3.960 0.005 0.000 0.231 25 G HA3 -0.203 3.761 3.960 0.005 0.000 0.231 25 G C 0.133 174.947 174.900 -0.143 0.000 1.058 25 G CA 0.434 45.469 45.100 -0.108 0.000 0.781 25 G HN 0.599 nan 8.290 nan 0.000 0.496 26 T N -0.847 113.573 114.554 -0.224 0.000 2.762 26 T HA 0.813 5.166 4.350 0.005 0.000 0.272 26 T C 1.005 175.617 174.700 -0.147 0.000 0.982 26 T CA 0.843 62.800 62.100 -0.237 0.000 1.013 26 T CB 1.242 69.779 68.868 -0.551 0.000 1.309 26 T HN 1.076 nan 8.240 nan 0.000 0.572 27 T N 0.380 114.874 114.554 -0.100 0.000 2.899 27 T HA 0.305 4.658 4.350 0.005 0.000 0.284 27 T C 1.085 175.753 174.700 -0.052 0.000 1.004 27 T CA -0.578 61.491 62.100 -0.051 0.000 1.043 27 T CB 1.232 70.093 68.868 -0.012 0.000 1.013 27 T HN 0.524 nan 8.240 nan 0.000 0.518 28 Q N 0.342 120.123 119.800 -0.032 0.000 2.084 28 Q HA -0.206 4.137 4.340 0.005 0.000 0.202 28 Q C 2.165 178.162 176.000 -0.005 0.000 0.978 28 Q CA 1.870 57.659 55.803 -0.023 0.000 0.844 28 Q CB -0.320 28.409 28.738 -0.016 0.000 0.898 28 Q HN 0.966 nan 8.270 nan 0.000 0.426 29 Q N -0.423 119.380 119.800 0.005 0.000 2.135 29 Q HA -0.126 4.217 4.340 0.005 0.000 0.204 29 Q C 2.006 178.031 176.000 0.041 0.000 0.981 29 Q CA 1.686 57.501 55.803 0.020 0.000 0.856 29 Q CB 0.082 28.831 28.738 0.020 0.000 0.902 29 Q HN 0.264 nan 8.270 nan 0.000 0.425 30 S N 0.402 116.135 115.700 0.054 0.000 2.383 30 S HA -0.096 4.377 4.470 0.005 0.000 0.227 30 S C 1.809 176.495 174.600 0.145 0.000 1.026 30 S CA 0.868 59.145 58.200 0.128 0.000 0.981 30 S CB -0.077 63.236 63.200 0.188 0.000 0.818 30 S HN 0.377 nan 8.310 nan 0.000 0.472 31 I N 2.026 122.633 120.570 0.063 0.000 2.252 31 I HA -0.093 4.080 4.170 0.005 0.000 0.245 31 I C 2.323 178.476 176.117 0.059 0.000 1.102 31 I CA 1.193 62.528 61.300 0.058 0.000 1.385 31 I CB -1.459 36.541 38.000 0.000 0.000 1.064 31 I HN 0.369 nan 8.210 nan 0.000 0.414 32 E N 0.465 120.690 120.200 0.041 0.000 2.077 32 E HA -0.243 4.110 4.350 0.005 0.000 0.193 32 E C 2.157 178.780 176.600 0.037 0.000 0.989 32 E CA 1.095 57.514 56.400 0.032 0.000 0.800 32 E CB -0.133 29.581 29.700 0.023 0.000 0.746 32 E HN 0.586 nan 8.360 nan 0.000 0.452 33 Q N 0.221 120.049 119.800 0.047 0.000 2.167 33 Q HA -0.148 4.195 4.340 0.005 0.000 0.202 33 Q C 2.257 178.282 176.000 0.042 0.000 0.970 33 Q CA 0.778 56.606 55.803 0.042 0.000 0.855 33 Q CB -0.046 28.720 28.738 0.046 0.000 0.911 33 Q HN 0.180 nan 8.270 nan 0.000 0.438 34 L N 0.761 122.023 121.223 0.067 0.000 2.109 34 L HA -0.071 4.272 4.340 0.005 0.000 0.207 34 L C 1.540 178.432 176.870 0.037 0.000 1.086 34 L CA 1.812 56.687 54.840 0.058 0.000 0.760 34 L CB -0.285 41.844 42.059 0.117 0.000 0.910 34 L HN 0.072 nan 8.230 nan 0.000 0.437 35 E N -0.383 119.841 120.200 0.040 0.000 2.347 35 E HA -0.083 4.270 4.350 0.005 0.000 0.196 35 E C 0.612 177.222 176.600 0.016 0.000 1.008 35 E CA 0.617 57.034 56.400 0.027 0.000 0.852 35 E CB -0.035 29.683 29.700 0.030 0.000 0.783 35 E HN 0.560 nan 8.360 nan 0.000 0.505 36 N N -0.274 118.436 118.700 0.015 0.000 2.235 36 N HA 0.070 4.813 4.740 0.005 0.000 0.209 36 N C 0.607 176.119 175.510 0.003 0.000 1.122 36 N CA 0.622 53.677 53.050 0.009 0.000 0.845 36 N CB 1.200 39.693 38.487 0.011 0.000 1.004 36 N HN 0.177 nan 8.380 nan 0.000 0.499 37 G N 1.015 109.815 108.800 -0.000 0.000 2.203 37 G HA2 -0.372 3.592 3.960 0.005 0.000 0.263 37 G HA3 -0.372 3.592 3.960 0.005 0.000 0.263 37 G C 1.029 175.924 174.900 -0.009 0.000 1.012 37 G CA 0.706 45.801 45.100 -0.009 0.000 0.749 37 G HN 0.376 nan 8.290 nan 0.000 0.512 38 K N -0.430 119.969 120.400 -0.002 0.000 2.243 38 K HA 0.124 4.448 4.320 0.005 0.000 0.201 38 K C 1.244 177.838 176.600 -0.009 0.000 1.051 38 K CA 1.392 57.678 56.287 -0.002 0.000 0.970 38 K CB 0.198 32.702 32.500 0.006 0.000 0.755 38 K HN 0.628 nan 8.250 nan 0.000 0.465 39 T N -2.024 112.524 114.554 -0.011 0.000 2.879 39 T HA 0.391 4.744 4.350 0.005 0.000 0.290 39 T C 0.048 174.720 174.700 -0.047 0.000 0.993 39 T CA -0.947 61.134 62.100 -0.031 0.000 0.975 39 T CB 2.114 70.966 68.868 -0.027 0.000 0.981 39 T HN -0.150 nan 8.240 nan 0.000 0.439 40 K N 1.070 121.433 120.400 -0.062 0.000 2.370 40 K HA 0.257 4.580 4.320 0.005 0.000 0.194 40 K C 0.689 177.232 176.600 -0.095 0.000 1.070 40 K CA -0.028 56.218 56.287 -0.069 0.000 0.998 40 K CB 0.631 33.096 32.500 -0.058 0.000 0.911 40 K HN 0.439 nan 8.250 nan 0.000 0.533 41 R N 1.922 122.353 120.500 -0.116 0.000 2.653 41 R HA 0.219 4.562 4.340 0.005 0.000 0.269 41 R C -2.646 173.524 176.300 -0.217 0.000 1.603 41 R CA -1.194 54.820 56.100 -0.143 0.000 1.671 41 R CB 0.721 30.961 30.300 -0.100 0.000 1.300 41 R HN 0.062 nan 8.270 nan 0.000 0.668 42 P HA 0.015 nan 4.420 nan 0.000 0.271 42 P C 0.271 177.247 177.300 -0.541 0.000 1.233 42 P CA -0.290 62.422 63.100 -0.646 0.000 0.789 42 P CB 0.893 31.763 31.700 -1.383 0.000 0.951 43 R N 0.695 120.921 120.500 -0.457 0.000 2.148 43 R HA -0.034 4.309 4.340 0.005 0.000 0.223 43 R C 1.492 177.727 176.300 -0.109 0.000 1.088 43 R CA 1.311 57.302 56.100 -0.182 0.000 0.985 43 R CB -1.693 28.584 30.300 -0.037 0.000 0.880 43 R HN 0.510 nan 8.270 nan 0.000 0.451 44 F N -0.559 119.395 119.950 0.007 0.000 2.777 44 F HA 0.439 4.969 4.527 0.005 0.000 0.291 44 F C 0.740 176.548 175.800 0.013 0.000 1.187 44 F CA -0.873 57.132 58.000 0.010 0.000 1.406 44 F CB -0.191 38.814 39.000 0.010 0.000 0.982 44 F HN -0.155 nan 8.300 nan 0.000 0.509 45 L N 0.713 121.924 121.223 -0.019 0.000 2.046 45 L HA -0.075 4.268 4.340 0.005 0.000 0.208 45 L C -0.215 176.710 176.870 0.091 0.000 1.077 45 L CA 1.411 56.266 54.840 0.024 0.000 0.747 45 L CB -1.603 40.428 42.059 -0.047 0.000 0.896 45 L HN 0.189 nan 8.230 nan 0.000 0.432 46 P HA -0.148 nan 4.420 nan 0.000 0.217 46 P C 1.080 178.436 177.300 0.092 0.000 1.150 46 P CA 1.142 64.287 63.100 0.074 0.000 0.832 46 P CB 0.092 31.825 31.700 0.055 0.000 0.787 47 E N -0.933 119.340 120.200 0.121 0.000 2.152 47 E HA -0.098 4.256 4.350 0.005 0.000 0.192 47 E C 1.786 178.454 176.600 0.114 0.000 0.983 47 E CA 0.503 56.966 56.400 0.106 0.000 0.818 47 E CB -1.037 28.725 29.700 0.104 0.000 0.758 47 E HN 0.117 nan 8.360 nan 0.000 0.467 48 L N 0.456 121.789 121.223 0.183 0.000 2.072 48 L HA 0.025 4.368 4.340 0.005 0.000 0.205 48 L C 2.040 178.990 176.870 0.134 0.000 1.079 48 L CA 1.808 56.757 54.840 0.182 0.000 0.752 48 L CB -0.766 41.473 42.059 0.299 0.000 0.906 48 L HN 0.105 nan 8.230 nan 0.000 0.436 49 A N -1.492 121.405 122.820 0.127 0.000 1.902 49 A HA -0.228 4.096 4.320 0.005 0.000 0.217 49 A C 2.534 180.169 177.584 0.084 0.000 1.181 49 A CA 1.961 54.069 52.037 0.118 0.000 0.623 49 A CB -1.137 17.928 19.000 0.108 0.000 0.818 49 A HN 0.536 nan 8.150 nan 0.000 0.443 50 S N -0.372 115.369 115.700 0.068 0.000 2.368 50 S HA -0.004 4.469 4.470 0.005 0.000 0.224 50 S C 2.145 176.766 174.600 0.035 0.000 1.029 50 S CA 1.509 59.736 58.200 0.044 0.000 0.988 50 S CB -0.465 62.758 63.200 0.039 0.000 0.838 50 S HN 0.827 nan 8.310 nan 0.000 0.462 51 A N 0.885 123.729 122.820 0.040 0.000 2.015 51 A HA 0.204 4.528 4.320 0.005 0.000 0.219 51 A C 2.020 179.622 177.584 0.031 0.000 1.163 51 A CA 1.001 53.054 52.037 0.027 0.000 0.646 51 A CB -0.479 18.533 19.000 0.021 0.000 0.806 51 A HN 0.594 nan 8.150 nan 0.000 0.448 52 L N -1.327 119.926 121.223 0.050 0.000 2.567 52 L HA 0.203 4.546 4.340 0.005 0.000 0.225 52 L C 1.496 178.378 176.870 0.020 0.000 1.119 52 L CA 0.426 55.298 54.840 0.054 0.000 0.871 52 L CB -0.238 41.886 42.059 0.109 0.000 1.036 52 L HN 0.538 nan 8.230 nan 0.000 0.459 53 G N 1.642 110.449 108.800 0.012 0.000 2.273 53 G HA2 -0.225 3.738 3.960 0.005 0.000 0.280 53 G HA3 -0.225 3.738 3.960 0.005 0.000 0.280 53 G C 0.036 174.909 174.900 -0.044 0.000 1.047 53 G CA 0.465 45.555 45.100 -0.017 0.000 0.869 53 G HN 0.298 nan 8.290 nan 0.000 0.502 54 V N -3.457 116.456 119.914 -0.001 0.000 3.158 54 V HA 0.978 5.101 4.120 0.005 0.000 0.311 54 V C 0.532 176.672 176.094 0.078 0.000 1.181 54 V CA -0.217 62.083 62.300 -0.000 0.000 1.054 54 V CB 1.578 33.429 31.823 0.046 0.000 1.085 54 V HN 1.354 nan 8.190 nan 0.000 0.446 55 S N -0.247 115.523 115.700 0.116 0.000 2.652 55 S HA 0.516 4.989 4.470 0.005 0.000 0.270 55 S C 0.766 175.471 174.600 0.176 0.000 1.243 55 S CA -0.030 58.245 58.200 0.126 0.000 0.999 55 S CB 1.469 64.742 63.200 0.122 0.000 0.973 55 S HN 0.910 nan 8.310 nan 0.000 0.544 56 V N 1.093 121.078 119.914 0.117 0.000 2.453 56 V HA -0.096 4.027 4.120 0.005 0.000 0.247 56 V C 2.078 178.224 176.094 0.085 0.000 1.048 56 V CA 1.832 64.189 62.300 0.094 0.000 1.049 56 V CB -0.963 30.894 31.823 0.057 0.000 0.672 56 V HN 0.835 nan 8.190 nan 0.000 0.457 57 D N -0.849 119.608 120.400 0.094 0.000 2.092 57 D HA -0.241 4.402 4.640 0.005 0.000 0.193 57 D C 1.680 178.037 176.300 0.095 0.000 0.994 57 D CA 1.612 55.658 54.000 0.078 0.000 0.828 57 D CB -0.322 40.527 40.800 0.081 0.000 0.963 57 D HN 0.608 nan 8.370 nan 0.000 0.450 58 W N 1.596 122.898 121.300 0.004 0.000 2.318 58 W HA -0.173 4.487 4.660 0.001 0.000 0.313 58 W C 2.178 178.700 176.519 0.006 0.000 1.221 58 W CA 1.364 58.712 57.345 0.005 0.000 1.266 58 W CB -0.577 28.887 29.460 0.006 0.000 1.150 58 W HN -0.062 nan 8.180 nan 0.000 0.496 59 L N -0.059 121.159 121.223 -0.008 0.000 1.990 59 L HA -0.306 4.038 4.340 0.005 0.000 0.213 59 L C 2.567 179.274 176.870 -0.272 0.000 1.072 59 L CA 1.804 56.521 54.840 -0.204 0.000 0.755 59 L CB -1.108 40.968 42.059 0.029 0.000 0.889 59 L HN 0.104 nan 8.230 nan 0.000 0.432 60 L N -0.703 120.430 121.223 -0.150 0.000 2.072 60 L HA -0.148 4.196 4.340 0.005 0.000 0.205 60 L C 2.049 178.830 176.870 -0.148 0.000 1.079 60 L CA 1.062 55.826 54.840 -0.127 0.000 0.752 60 L CB -0.387 41.631 42.059 -0.068 0.000 0.906 60 L HN 0.395 nan 8.230 nan 0.000 0.436 61 N N -0.868 117.741 118.700 -0.151 0.000 2.407 61 N HA 0.072 4.815 4.740 0.005 0.000 0.182 61 N C 1.337 176.739 175.510 -0.180 0.000 1.079 61 N CA 1.064 54.037 53.050 -0.128 0.000 0.882 61 N CB 0.744 39.196 38.487 -0.059 0.000 1.106 61 N HN 0.294 nan 8.380 nan 0.000 0.461 62 G N 0.525 109.135 108.800 -0.317 0.000 2.137 62 G HA2 -0.223 3.740 3.960 0.005 0.000 0.237 62 G HA3 -0.223 3.740 3.960 0.005 0.000 0.237 62 G C -0.028 174.841 174.900 -0.051 0.000 1.002 62 G CA 0.790 45.648 45.100 -0.404 0.000 0.702 62 G HN 0.401 nan 8.290 nan 0.000 0.515 63 T N 0.000 114.583 114.554 0.048 0.000 3.816 63 T HA 0.000 4.353 4.350 0.005 0.000 0.228 63 T CA 0.000 62.181 62.100 0.135 0.000 1.349 63 T CB 0.000 68.904 68.868 0.060 0.000 0.612 63 T HN 0.000 nan 8.240 nan 0.000 0.658