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 3og0_1_P DATA FIRST_RESID 1 DATA SEQUENCE SNIIKQLEQE QMKQDVPSFR PGDTVEVKVW VVEGSKKRLQ AFEGVVIAIR DATA SEQUENCE NRGLHSAFTV RKISNGEGVE RVFQTHSPVV DSISVKRRGA VRKAKLYYLR DATA SEQUENCE ERTGKAARIK ERLN 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 0.000 174.604 174.600 0.007 0.000 1.055 1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1 S CB 0.000 63.207 63.200 0.012 0.000 0.593 2 N N 0.858 119.560 118.700 0.003 0.000 2.515 2 N HA 0.104 4.844 4.740 0.000 0.000 0.185 2 N C 1.466 176.975 175.510 -0.001 0.000 1.109 2 N CA 0.489 53.540 53.050 0.001 0.000 0.903 2 N CB 0.136 38.623 38.487 -0.000 0.000 0.969 2 N HN 0.456 nan 8.380 nan 0.000 0.450 3 I N -0.099 120.472 120.570 0.001 0.000 3.708 3 I HA 0.144 4.314 4.170 0.000 0.000 0.302 3 I C 0.933 177.051 176.117 0.002 0.000 1.255 3 I CA 0.549 61.849 61.300 0.000 0.000 1.362 3 I CB 0.320 38.321 38.000 0.002 0.000 1.100 3 I HN 0.008 nan 8.210 nan 0.000 0.434 4 I N 0.821 121.396 120.570 0.008 0.000 3.646 4 I HA -0.007 4.163 4.170 0.000 0.000 0.301 4 I C 1.972 178.094 176.117 0.010 0.000 1.276 4 I CA 0.421 61.731 61.300 0.018 0.000 1.254 4 I CB -0.447 37.573 38.000 0.034 0.000 1.020 4 I HN 0.246 nan 8.210 nan 0.000 0.473 5 K N 0.520 120.917 120.400 -0.004 0.000 2.353 5 K HA 0.017 4.337 4.320 0.000 0.000 0.206 5 K C 1.974 178.556 176.600 -0.030 0.000 1.191 5 K CA -0.064 56.211 56.287 -0.019 0.000 0.897 5 K CB 0.114 32.608 32.500 -0.011 0.000 1.283 5 K HN -0.030 nan 8.250 nan 0.000 0.477 6 Q N 1.107 120.895 119.800 -0.020 0.000 2.234 6 Q HA -0.122 4.218 4.340 0.000 0.000 0.206 6 Q C 1.847 177.831 176.000 -0.026 0.000 0.980 6 Q CA 0.980 56.770 55.803 -0.021 0.000 0.869 6 Q CB 0.077 28.808 28.738 -0.013 0.000 0.912 6 Q HN 0.292 nan 8.270 nan 0.000 0.436 7 L N 0.411 121.619 121.223 -0.025 0.000 2.307 7 L HA 0.041 4.381 4.340 0.000 0.000 0.211 7 L C 1.771 178.613 176.870 -0.046 0.000 1.099 7 L CA 1.432 56.256 54.840 -0.026 0.000 0.816 7 L CB -0.257 41.794 42.059 -0.013 0.000 0.952 7 L HN 0.088 nan 8.230 nan 0.000 0.455 8 E N -0.469 119.691 120.200 -0.066 0.000 2.028 8 E HA -0.206 4.144 4.350 0.000 0.000 0.190 8 E C 1.660 178.170 176.600 -0.150 0.000 0.984 8 E CA 1.274 57.599 56.400 -0.125 0.000 0.800 8 E CB -0.009 29.596 29.700 -0.158 0.000 0.758 8 E HN 0.683 nan 8.360 nan 0.000 0.448 9 Q N 0.670 120.398 119.800 -0.120 0.000 2.403 9 Q HA -0.002 4.338 4.340 0.000 0.000 0.203 9 Q C 1.439 177.396 176.000 -0.071 0.000 0.932 9 Q CA 0.325 56.060 55.803 -0.114 0.000 0.945 9 Q CB 0.027 28.711 28.738 -0.091 0.000 1.045 9 Q HN 0.203 nan 8.270 nan 0.000 0.511 10 E N 1.353 121.518 120.200 -0.057 0.000 2.515 10 E HA -0.153 4.197 4.350 0.000 0.000 0.201 10 E C 0.819 177.398 176.600 -0.036 0.000 1.071 10 E CA 0.595 56.973 56.400 -0.036 0.000 0.880 10 E CB 0.260 29.944 29.700 -0.026 0.000 0.828 10 E HN 0.525 nan 8.360 nan 0.000 0.540 11 Q N -0.336 119.428 119.800 -0.060 0.000 2.073 11 Q HA 0.250 4.590 4.340 0.000 0.000 0.215 11 Q C -0.442 175.514 176.000 -0.072 0.000 0.776 11 Q CA -0.252 55.519 55.803 -0.053 0.000 1.008 11 Q CB 0.993 29.697 28.738 -0.057 0.000 1.196 11 Q HN 0.219 nan 8.270 nan 0.000 0.458 12 M N 3.230 122.769 119.600 -0.102 0.000 2.084 12 M HA 0.202 4.682 4.480 0.000 0.000 0.351 12 M C 0.141 176.462 176.300 0.034 0.000 1.240 12 M CA -0.253 54.983 55.300 -0.107 0.000 1.083 12 M CB 0.583 33.059 32.600 -0.207 0.000 1.593 12 M HN -0.039 nan 8.290 nan 0.000 0.463 13 K N 3.493 123.972 120.400 0.132 0.000 2.230 13 K HA 0.076 4.396 4.320 0.000 0.000 0.253 13 K C -0.162 176.482 176.600 0.074 0.000 1.008 13 K CA -0.098 56.240 56.287 0.085 0.000 0.910 13 K CB 0.829 33.372 32.500 0.072 0.000 0.994 13 K HN 0.584 nan 8.250 nan 0.000 0.495 14 Q N 0.780 120.604 119.800 0.040 0.000 2.135 14 Q HA 0.105 4.445 4.340 0.000 0.000 0.222 14 Q C -0.461 175.550 176.000 0.017 0.000 0.808 14 Q CA 0.057 55.878 55.803 0.030 0.000 1.049 14 Q CB 0.703 29.452 28.738 0.019 0.000 1.168 14 Q HN 0.594 nan 8.270 nan 0.000 0.483 15 D N -0.201 120.207 120.400 0.013 0.000 2.392 15 D HA 0.031 4.671 4.640 0.000 0.000 0.206 15 D C 0.430 176.724 176.300 -0.010 0.000 1.046 15 D CA 0.133 54.130 54.000 -0.004 0.000 0.865 15 D CB 0.952 41.743 40.800 -0.015 0.000 0.969 15 D HN -0.080 nan 8.370 nan 0.000 0.509 16 V N 3.565 123.484 119.914 0.008 0.000 2.485 16 V HA 0.138 4.258 4.120 0.000 0.000 0.287 16 V C -1.714 174.411 176.094 0.052 0.000 1.022 16 V CA -0.824 61.497 62.300 0.034 0.000 1.067 16 V CB 0.457 32.315 31.823 0.058 0.000 0.967 16 V HN 0.056 nan 8.190 nan 0.000 0.479 17 P HA 0.326 nan 4.420 nan 0.000 0.280 17 P C -0.604 176.746 177.300 0.084 0.000 1.272 17 P CA -0.669 62.422 63.100 -0.014 0.000 0.819 17 P CB 0.529 32.155 31.700 -0.124 0.000 1.122 18 S N -0.092 115.639 115.700 0.051 0.000 2.465 18 S HA 0.170 4.640 4.470 0.000 0.000 0.280 18 S C 0.663 175.336 174.600 0.122 0.000 1.232 18 S CA -0.289 57.979 58.200 0.114 0.000 1.066 18 S CB -0.899 62.326 63.200 0.041 0.000 0.929 18 S HN 0.273 nan 8.310 nan 0.000 0.494 19 F N 2.337 122.186 119.950 -0.168 0.000 2.016 19 F HA 0.248 4.775 4.527 0.000 0.000 0.290 19 F C 1.460 177.195 175.800 -0.108 0.000 1.166 19 F CA 0.620 58.507 58.000 -0.188 0.000 1.156 19 F CB -0.123 38.713 39.000 -0.274 0.000 0.995 19 F HN 0.673 nan 8.300 nan 0.000 0.477 20 R N 0.407 121.000 120.500 0.156 0.000 1.124 20 R HA -0.107 4.233 4.340 0.000 0.000 0.425 20 R C -3.178 173.166 176.300 0.073 0.000 1.336 20 R CA -0.298 55.847 56.100 0.074 0.000 0.984 20 R CB -1.521 28.803 30.300 0.040 0.000 3.079 20 R HN 0.005 nan 8.270 nan 0.000 0.509 21 P HA 0.204 nan 4.420 nan 0.000 0.263 21 P C 0.442 177.762 177.300 0.034 0.000 1.276 21 P CA 1.169 64.294 63.100 0.042 0.000 0.986 21 P CB 0.334 32.047 31.700 0.021 0.000 1.105 22 G N 2.484 111.303 108.800 0.033 0.000 2.240 22 G HA2 -0.108 3.852 3.960 0.000 0.000 0.181 22 G HA3 -0.108 3.852 3.960 0.000 0.000 0.181 22 G C -0.120 174.790 174.900 0.016 0.000 1.028 22 G CA -0.466 44.646 45.100 0.020 0.000 0.760 22 G HN 0.366 nan 8.290 nan 0.000 0.508 23 D N -0.210 120.201 120.400 0.017 0.000 2.311 23 D HA 0.669 5.309 4.640 0.000 0.000 0.284 23 D C 2.058 178.358 176.300 -0.001 0.000 1.182 23 D CA 1.335 55.331 54.000 -0.006 0.000 1.111 23 D CB 0.231 41.009 40.800 -0.037 0.000 1.176 23 D HN 0.371 nan 8.370 nan 0.000 0.539 24 T N -3.717 110.824 114.554 -0.022 0.000 3.304 24 T HA 0.113 4.463 4.350 0.000 0.000 0.269 24 T C 0.222 174.917 174.700 -0.008 0.000 0.895 24 T CA 0.410 62.509 62.100 -0.001 0.000 0.948 24 T CB -0.561 68.299 68.868 -0.013 0.000 1.242 24 T HN 0.635 nan 8.240 nan 0.000 0.522 25 V N 1.108 120.966 119.914 -0.093 0.000 4.451 25 V HA -0.147 3.973 4.120 0.000 0.000 0.475 25 V C -0.068 175.989 176.094 -0.061 0.000 0.684 25 V CA 0.386 62.583 62.300 -0.171 0.000 1.843 25 V CB -1.674 29.924 31.823 -0.376 0.000 2.191 25 V HN 0.848 nan 8.190 nan 0.000 0.499 26 E N 3.767 123.928 120.200 -0.065 0.000 2.360 26 E HA 0.520 4.870 4.350 0.000 0.000 0.269 26 E C -0.390 176.181 176.600 -0.048 0.000 1.022 26 E CA -0.352 56.044 56.400 -0.007 0.000 0.887 26 E CB 1.506 31.197 29.700 -0.016 0.000 0.990 26 E HN 0.876 nan 8.360 nan 0.000 0.426 27 V N 5.383 125.298 119.914 0.002 0.000 2.327 27 V HA 0.196 4.316 4.120 0.000 0.000 0.272 27 V C -0.376 175.659 176.094 -0.098 0.000 1.019 27 V CA -0.896 61.311 62.300 -0.155 0.000 0.814 27 V CB 0.936 32.480 31.823 -0.464 0.000 1.040 27 V HN 0.636 nan 8.190 nan 0.000 0.440 28 K N 2.878 123.233 120.400 -0.075 0.000 2.448 28 K HA 0.478 4.798 4.320 0.000 0.000 0.278 28 K C -0.202 176.350 176.600 -0.081 0.000 1.009 28 K CA 0.141 56.412 56.287 -0.027 0.000 0.995 28 K CB 1.189 33.679 32.500 -0.017 0.000 0.917 28 K HN 0.682 nan 8.250 nan 0.000 0.481 29 V N -0.305 119.610 119.914 0.003 0.000 2.888 29 V HA 0.507 4.627 4.120 0.000 0.000 0.309 29 V C -0.649 175.522 176.094 0.127 0.000 1.114 29 V CA -1.279 61.013 62.300 -0.014 0.000 0.940 29 V CB 0.968 32.837 31.823 0.077 0.000 1.021 29 V HN 0.633 nan 8.190 nan 0.000 0.426 30 W N 1.815 123.139 121.300 0.041 0.000 1.979 30 W HA 0.555 5.215 4.660 -0.000 0.000 0.359 30 W C 1.272 177.816 176.519 0.042 0.000 1.354 30 W CA 0.395 57.761 57.345 0.036 0.000 1.359 30 W CB 0.699 30.175 29.460 0.028 0.000 1.248 30 W HN 0.565 nan 8.180 nan 0.000 0.641 31 V N 0.404 120.484 119.914 0.277 0.000 3.071 31 V HA -0.046 4.074 4.120 0.000 0.000 0.244 31 V C 0.493 176.647 176.094 0.100 0.000 1.644 31 V CA 0.603 62.999 62.300 0.160 0.000 1.090 31 V CB -0.402 31.500 31.823 0.132 0.000 0.981 31 V HN 0.364 nan 8.190 nan 0.000 0.422 32 V N 2.489 122.441 119.914 0.063 0.000 5.919 32 V HA -0.281 3.839 4.120 0.000 0.000 0.195 32 V C 1.122 177.230 176.094 0.022 0.000 0.690 32 V CA 1.490 63.799 62.300 0.015 0.000 0.572 32 V CB -0.805 31.024 31.823 0.009 0.000 0.449 32 V HN 0.841 nan 8.190 nan 0.000 0.430 33 E N 3.552 123.764 120.200 0.020 0.000 2.002 33 E HA -0.032 4.318 4.350 0.000 0.000 0.213 33 E C 1.716 178.325 176.600 0.014 0.000 1.024 33 E CA 2.960 59.373 56.400 0.022 0.000 0.876 33 E CB -0.341 29.370 29.700 0.018 0.000 0.799 33 E HN 0.975 nan 8.360 nan 0.000 0.497 34 G N -3.394 105.409 108.800 0.005 0.000 2.408 34 G HA2 0.088 4.048 3.960 0.000 0.000 0.190 34 G HA3 0.088 4.048 3.960 0.000 0.000 0.190 34 G C 1.066 175.963 174.900 -0.005 0.000 1.377 34 G CA 0.518 45.619 45.100 0.002 0.000 0.690 34 G HN 0.219 nan 8.290 nan 0.000 1.014 35 S N -0.361 115.333 115.700 -0.009 0.000 2.684 35 S HA 0.214 4.684 4.470 0.000 0.000 0.268 35 S C 0.106 174.691 174.600 -0.025 0.000 1.075 35 S CA -0.320 57.870 58.200 -0.016 0.000 1.184 35 S CB 0.725 63.917 63.200 -0.013 0.000 1.129 35 S HN 0.496 nan 8.310 nan 0.000 0.630 36 K N 1.842 122.229 120.400 -0.022 0.000 2.376 36 K HA 0.589 4.909 4.320 0.000 0.000 0.257 36 K C -1.235 175.344 176.600 -0.036 0.000 0.939 36 K CA -0.780 55.489 56.287 -0.031 0.000 0.809 36 K CB 1.996 34.485 32.500 -0.019 0.000 1.121 36 K HN -0.116 nan 8.250 nan 0.000 0.425 37 K N 2.299 122.656 120.400 -0.072 0.000 2.098 37 K HA 0.426 4.746 4.320 0.000 0.000 0.244 37 K C -0.313 176.255 176.600 -0.053 0.000 1.014 37 K CA -0.781 55.451 56.287 -0.092 0.000 0.917 37 K CB 0.925 33.285 32.500 -0.233 0.000 1.072 37 K HN 0.897 nan 8.250 nan 0.000 0.477 38 R N -0.647 119.856 120.500 0.004 0.000 3.231 38 R HA 0.169 4.509 4.340 0.000 0.000 0.279 38 R C -1.965 174.447 176.300 0.186 0.000 0.990 38 R CA -0.969 55.178 56.100 0.077 0.000 0.879 38 R CB -0.214 30.118 30.300 0.054 0.000 1.289 38 R HN 0.208 nan 8.270 nan 0.000 0.529 39 L N 1.258 122.602 121.223 0.202 0.000 2.439 39 L HA 0.450 4.790 4.340 0.000 0.000 0.261 39 L C 0.109 177.063 176.870 0.141 0.000 1.153 39 L CA 0.335 55.296 54.840 0.201 0.000 0.808 39 L CB 1.089 43.247 42.059 0.164 0.000 1.126 39 L HN 0.627 nan 8.230 nan 0.000 0.460 40 Q N 0.938 120.822 119.800 0.139 0.000 2.372 40 Q HA 0.710 5.050 4.340 0.000 0.000 0.273 40 Q C -1.068 175.024 176.000 0.153 0.000 1.078 40 Q CA -0.892 54.993 55.803 0.137 0.000 0.806 40 Q CB 2.128 30.960 28.738 0.158 0.000 1.332 40 Q HN 0.784 nan 8.270 nan 0.000 0.435 41 A N 2.278 125.180 122.820 0.136 0.000 2.366 41 A HA 0.517 4.837 4.320 0.000 0.000 0.250 41 A C -0.852 176.893 177.584 0.268 0.000 1.099 41 A CA 0.178 52.300 52.037 0.141 0.000 0.794 41 A CB 0.225 19.270 19.000 0.075 0.000 1.056 41 A HN 0.698 nan 8.150 nan 0.000 0.499 42 F N -0.270 119.719 119.950 0.065 0.000 3.556 42 F HA 0.190 4.717 4.527 0.000 0.000 0.439 42 F C -0.492 175.362 175.800 0.089 0.000 0.968 42 F CA -0.138 57.926 58.000 0.107 0.000 1.448 42 F CB 0.608 39.737 39.000 0.216 0.000 2.771 42 F HN 0.672 nan 8.300 nan 0.000 0.735 43 E N 2.657 122.870 120.200 0.022 0.000 1.893 43 E HA 0.426 4.776 4.350 0.000 0.000 0.269 43 E C 0.583 177.181 176.600 -0.002 0.000 1.129 43 E CA -0.202 56.218 56.400 0.034 0.000 0.904 43 E CB 0.862 30.556 29.700 -0.010 0.000 1.077 43 E HN 0.640 nan 8.360 nan 0.000 0.407 44 G N 1.383 110.266 108.800 0.138 0.000 2.857 44 G HA2 0.519 4.479 3.960 0.000 0.000 0.217 44 G HA3 0.519 4.479 3.960 0.000 0.000 0.217 44 G C -0.513 174.460 174.900 0.122 0.000 1.357 44 G CA -0.328 44.849 45.100 0.129 0.000 1.033 44 G HN 0.268 nan 8.290 nan 0.000 0.571 45 V N -0.690 119.301 119.914 0.128 0.000 2.864 45 V HA 0.460 4.580 4.120 0.000 0.000 0.314 45 V C -0.303 175.873 176.094 0.136 0.000 1.073 45 V CA -0.651 61.703 62.300 0.090 0.000 0.956 45 V CB 2.117 33.960 31.823 0.033 0.000 1.023 45 V HN 0.447 nan 8.190 nan 0.000 0.435 46 V N 5.153 125.138 119.914 0.119 0.000 2.385 46 V HA 0.298 4.418 4.120 0.000 0.000 0.269 46 V C 0.853 176.986 176.094 0.065 0.000 1.043 46 V CA 0.173 62.569 62.300 0.160 0.000 0.906 46 V CB 0.775 32.705 31.823 0.178 0.000 0.995 46 V HN 0.841 nan 8.190 nan 0.000 0.467 47 I N 1.692 122.283 120.570 0.035 0.000 4.433 47 I HA 0.694 4.864 4.170 0.000 0.000 0.322 47 I C 0.763 176.773 176.117 -0.178 0.000 1.284 47 I CA 0.086 61.331 61.300 -0.091 0.000 1.269 47 I CB 0.692 38.617 38.000 -0.124 0.000 1.219 47 I HN 0.502 nan 8.210 nan 0.000 0.436 48 A N 1.708 124.476 122.820 -0.087 0.000 2.393 48 A HA 0.757 5.077 4.320 0.000 0.000 0.306 48 A C -1.369 176.228 177.584 0.021 0.000 1.050 48 A CA -0.369 51.609 52.037 -0.098 0.000 0.724 48 A CB 1.900 20.842 19.000 -0.096 0.000 1.248 48 A HN 0.244 nan 8.150 nan 0.000 0.424 49 I N 2.250 122.825 120.570 0.009 0.000 2.404 49 I HA 0.457 4.627 4.170 0.000 0.000 0.293 49 I C 1.074 177.193 176.117 0.003 0.000 0.992 49 I CA -0.616 60.694 61.300 0.017 0.000 1.149 49 I CB 1.368 39.362 38.000 -0.011 0.000 1.315 49 I HN 0.919 nan 8.210 nan 0.000 0.446 50 R N 4.608 125.101 120.500 -0.012 0.000 1.123 50 R HA -0.121 4.219 4.340 0.000 0.000 0.068 50 R C -0.073 176.227 176.300 -0.001 0.000 0.422 50 R CA 1.062 57.154 56.100 -0.013 0.000 2.063 50 R CB -0.434 29.815 30.300 -0.085 0.000 0.459 50 R HN 0.721 nan 8.270 nan 0.000 0.784 51 N N -0.134 118.564 118.700 -0.002 0.000 3.050 51 N HA -0.099 4.641 4.740 0.000 0.000 0.249 51 N C -1.268 174.273 175.510 0.053 0.000 1.096 51 N CA 0.379 53.440 53.050 0.018 0.000 0.669 51 N CB -0.395 38.096 38.487 0.005 0.000 1.013 51 N HN 0.363 nan 8.380 nan 0.000 0.569 52 R N -0.016 120.539 120.500 0.092 0.000 2.593 52 R HA 0.443 4.783 4.340 0.000 0.000 0.258 52 R C 1.277 177.671 176.300 0.157 0.000 1.410 52 R CA 0.235 56.415 56.100 0.133 0.000 1.537 52 R CB 0.034 30.433 30.300 0.165 0.000 1.362 52 R HN 0.484 nan 8.270 nan 0.000 0.734 53 G N 1.161 110.014 108.800 0.088 0.000 2.629 53 G HA2 -0.415 3.545 3.960 0.000 0.000 0.313 53 G HA3 -0.415 3.545 3.960 0.000 0.000 0.313 53 G C 0.837 175.669 174.900 -0.113 0.000 1.217 53 G CA 0.519 45.616 45.100 -0.004 0.000 0.994 53 G HN 0.421 nan 8.290 nan 0.000 0.549 54 L N 1.223 122.193 121.223 -0.423 0.000 2.465 54 L HA 0.216 4.556 4.340 0.000 0.000 0.224 54 L C 2.318 179.028 176.870 -0.266 0.000 1.145 54 L CA 2.142 56.583 54.840 -0.665 0.000 0.834 54 L CB -0.221 41.450 42.059 -0.647 0.000 0.944 54 L HN 0.622 nan 8.230 nan 0.000 0.451 55 H N -1.908 117.206 119.070 0.073 0.000 2.553 55 H HA 0.298 4.854 4.556 0.000 0.000 0.265 55 H C 1.098 176.487 175.328 0.103 0.000 0.964 55 H CA 0.188 56.284 56.048 0.079 0.000 1.156 55 H CB -0.150 29.631 29.762 0.032 0.000 1.411 55 H HN 0.282 nan 8.280 nan 0.000 0.558 56 S N 0.850 116.688 115.700 0.229 0.000 2.553 56 S HA 0.314 4.784 4.470 0.000 0.000 0.271 56 S C 0.592 175.239 174.600 0.078 0.000 1.362 56 S CA 0.421 58.700 58.200 0.132 0.000 1.010 56 S CB 0.592 63.850 63.200 0.097 0.000 0.865 56 S HN 0.612 nan 8.310 nan 0.000 0.543 57 A N 1.061 123.904 122.820 0.038 0.000 2.590 57 A HA 0.512 4.832 4.320 0.000 0.000 0.309 57 A C -0.836 176.782 177.584 0.056 0.000 1.039 57 A CA -1.010 51.041 52.037 0.023 0.000 0.824 57 A CB 0.164 19.151 19.000 -0.021 0.000 1.247 57 A HN 0.769 nan 8.150 nan 0.000 0.394 58 F N 0.215 120.131 119.950 -0.056 0.000 2.497 58 F HA 0.929 5.456 4.527 -0.000 0.000 0.331 58 F C 0.246 176.101 175.800 0.091 0.000 1.060 58 F CA -0.725 57.270 58.000 -0.008 0.000 0.989 58 F CB 1.548 40.544 39.000 -0.007 0.000 1.245 58 F HN 0.366 nan 8.300 nan 0.000 0.486 59 T N 1.403 116.058 114.554 0.168 0.000 2.823 59 T HA 0.562 4.912 4.350 0.000 0.000 0.279 59 T C -0.848 173.976 174.700 0.206 0.000 0.998 59 T CA -0.636 61.506 62.100 0.069 0.000 0.994 59 T CB 1.712 70.596 68.868 0.026 0.000 0.960 59 T HN 0.547 nan 8.240 nan 0.000 0.448 60 V N 3.679 123.709 119.914 0.194 0.000 2.320 60 V HA 0.358 4.478 4.120 0.000 0.000 0.268 60 V C 0.344 176.629 176.094 0.318 0.000 1.021 60 V CA -0.873 61.628 62.300 0.336 0.000 0.813 60 V CB 0.738 32.900 31.823 0.565 0.000 1.054 60 V HN 0.739 nan 8.190 nan 0.000 0.444 61 R N 3.401 124.010 120.500 0.182 0.000 2.389 61 R HA 0.298 4.638 4.340 0.000 0.000 0.295 61 R C 0.790 177.145 176.300 0.091 0.000 1.075 61 R CA 0.088 56.262 56.100 0.122 0.000 1.005 61 R CB 0.817 31.148 30.300 0.052 0.000 0.987 61 R HN 0.660 nan 8.270 nan 0.000 0.452 62 K N 4.007 124.429 120.400 0.036 0.000 2.309 62 K HA 0.191 4.511 4.320 0.000 0.000 0.210 62 K C -0.297 176.264 176.600 -0.064 0.000 1.114 62 K CA 0.102 56.350 56.287 -0.066 0.000 0.912 62 K CB 0.527 32.866 32.500 -0.270 0.000 1.198 62 K HN 0.615 nan 8.250 nan 0.000 0.471 63 I N 2.173 122.711 120.570 -0.054 0.000 6.958 63 I HA -0.201 3.969 4.170 0.000 0.000 0.126 63 I C -1.051 175.028 176.117 -0.064 0.000 1.833 63 I CA 0.211 61.484 61.300 -0.044 0.000 2.037 63 I CB -1.578 36.403 38.000 -0.032 0.000 3.572 63 I HN 0.300 nan 8.210 nan 0.000 0.169 64 S N 4.484 120.145 115.700 -0.065 0.000 2.542 64 S HA 0.721 5.191 4.470 0.000 0.000 0.293 64 S C 0.795 175.370 174.600 -0.042 0.000 1.089 64 S CA 0.381 58.539 58.200 -0.071 0.000 0.961 64 S CB 2.178 65.313 63.200 -0.109 0.000 1.062 64 S HN 0.764 nan 8.310 nan 0.000 0.483 65 N N 1.451 120.130 118.700 -0.036 0.000 3.268 65 N HA -0.305 4.435 4.740 0.000 0.000 0.220 65 N C 0.975 176.476 175.510 -0.016 0.000 0.158 65 N CA 1.759 54.796 53.050 -0.023 0.000 3.693 65 N CB -1.560 36.916 38.487 -0.018 0.000 1.061 65 N HN 0.692 nan 8.380 nan 0.000 0.266 66 G N -0.464 108.328 108.800 -0.014 0.000 2.849 66 G HA2 0.218 4.178 3.960 0.000 0.000 0.202 66 G HA3 0.218 4.178 3.960 0.000 0.000 0.202 66 G C 0.001 174.896 174.900 -0.008 0.000 1.138 66 G CA 0.194 45.288 45.100 -0.009 0.000 0.692 66 G HN 0.270 nan 8.290 nan 0.000 0.786 67 E N -0.084 120.111 120.200 -0.008 0.000 2.433 67 E HA 0.529 4.879 4.350 0.000 0.000 0.273 67 E C -0.090 176.506 176.600 -0.008 0.000 0.950 67 E CA -0.544 55.853 56.400 -0.006 0.000 0.796 67 E CB 1.821 31.521 29.700 0.000 0.000 1.330 67 E HN 0.205 nan 8.360 nan 0.000 0.455 68 G N -0.297 108.501 108.800 -0.004 0.000 2.664 68 G HA2 0.388 4.348 3.960 0.000 0.000 0.242 68 G HA3 0.388 4.348 3.960 0.000 0.000 0.242 68 G C -0.680 174.226 174.900 0.011 0.000 1.225 68 G CA -0.158 44.941 45.100 -0.002 0.000 0.849 68 G HN 0.166 nan 8.290 nan 0.000 0.581 69 V N 1.217 121.146 119.914 0.025 0.000 2.568 69 V HA 0.203 4.323 4.120 0.000 0.000 0.276 69 V C -0.061 176.102 176.094 0.115 0.000 1.002 69 V CA -0.800 61.536 62.300 0.060 0.000 0.879 69 V CB 1.007 32.873 31.823 0.071 0.000 1.040 69 V HN 0.877 nan 8.190 nan 0.000 0.457 70 E N 2.671 122.917 120.200 0.077 0.000 2.418 70 E HA 0.417 4.767 4.350 0.000 0.000 0.261 70 E C 0.197 176.812 176.600 0.025 0.000 1.070 70 E CA -0.005 56.437 56.400 0.070 0.000 0.931 70 E CB 0.879 30.601 29.700 0.036 0.000 0.954 70 E HN 0.558 nan 8.360 nan 0.000 0.439 71 R N 2.079 122.534 120.500 -0.075 0.000 2.695 71 R HA 0.168 4.508 4.340 0.000 0.000 0.288 71 R C -1.513 174.444 176.300 -0.571 0.000 1.344 71 R CA -0.473 55.391 56.100 -0.393 0.000 1.005 71 R CB 0.755 30.629 30.300 -0.710 0.000 1.233 71 R HN 0.378 nan 8.270 nan 0.000 0.442 72 V N 2.077 121.733 119.914 -0.429 0.000 2.427 72 V HA 0.478 4.598 4.120 0.000 0.000 0.268 72 V C -0.376 175.389 176.094 -0.548 0.000 1.046 72 V CA -0.192 61.879 62.300 -0.381 0.000 0.970 72 V CB 0.087 31.792 31.823 -0.196 0.000 1.001 72 V HN 0.405 nan 8.190 nan 0.000 0.476 73 F N 3.333 122.949 119.950 -0.556 0.000 2.384 73 F HA 0.463 4.990 4.527 -0.000 0.000 0.338 73 F C 0.963 176.508 175.800 -0.425 0.000 1.103 73 F CA -0.357 57.298 58.000 -0.575 0.000 1.157 73 F CB 1.242 39.707 39.000 -0.891 0.000 1.167 73 F HN 0.454 nan 8.300 nan 0.000 0.529 74 Q N 2.160 121.930 119.800 -0.049 0.000 2.348 74 Q HA 0.004 4.344 4.340 0.000 0.000 0.251 74 Q C 1.382 177.384 176.000 0.003 0.000 1.113 74 Q CA 0.197 55.990 55.803 -0.017 0.000 0.902 74 Q CB 0.778 29.522 28.738 0.011 0.000 1.333 74 Q HN 0.856 nan 8.270 nan 0.000 0.457 75 T N 2.091 116.640 114.554 -0.009 0.000 2.737 75 T HA -0.188 4.162 4.350 0.000 0.000 0.269 75 T C 0.871 175.486 174.700 -0.143 0.000 1.040 75 T CA 1.506 63.614 62.100 0.013 0.000 1.142 75 T CB 0.096 68.918 68.868 -0.076 0.000 0.861 75 T HN 0.559 nan 8.240 nan 0.000 0.456 76 H N 0.424 119.513 119.070 0.031 0.000 2.529 76 H HA 0.380 4.936 4.556 0.000 0.000 0.277 76 H C 1.068 176.384 175.328 -0.019 0.000 1.004 76 H CA 0.003 56.048 56.048 -0.005 0.000 1.167 76 H CB 0.013 29.753 29.762 -0.037 0.000 1.445 76 H HN 0.324 nan 8.280 nan 0.000 0.554 77 S N 2.499 118.235 115.700 0.060 0.000 2.585 77 S HA 0.060 4.530 4.470 0.000 0.000 0.273 77 S C -0.975 173.595 174.600 -0.050 0.000 1.339 77 S CA -1.149 57.061 58.200 0.016 0.000 1.028 77 S CB 1.518 64.726 63.200 0.012 0.000 0.906 77 S HN 0.123 nan 8.310 nan 0.000 0.528 78 P HA -0.006 nan 4.420 nan 0.000 0.224 78 P C 1.532 178.548 177.300 -0.474 0.000 1.157 78 P CA 0.971 63.946 63.100 -0.208 0.000 0.799 78 P CB -0.391 31.261 31.700 -0.080 0.000 0.809 79 V N -2.019 117.721 119.914 -0.290 0.000 3.383 79 V HA -0.065 4.055 4.120 0.000 0.000 0.272 79 V C 1.903 177.800 176.094 -0.329 0.000 1.181 79 V CA 1.147 63.261 62.300 -0.310 0.000 1.171 79 V CB -1.452 30.366 31.823 -0.010 0.000 0.800 79 V HN -0.107 nan 8.190 nan 0.000 0.515 80 V N 0.110 119.847 119.914 -0.294 0.000 2.878 80 V HA 0.035 4.155 4.120 0.000 0.000 0.250 80 V C 1.536 177.440 176.094 -0.316 0.000 1.075 80 V CA 1.256 63.399 62.300 -0.261 0.000 1.096 80 V CB -0.818 30.899 31.823 -0.176 0.000 0.724 80 V HN 0.784 nan 8.190 nan 0.000 0.467 81 D N 0.059 120.218 120.400 -0.402 0.000 4.134 81 D HA -0.255 4.385 4.640 0.000 0.000 0.141 81 D C 0.854 177.033 176.300 -0.202 0.000 0.779 81 D CA 1.909 55.686 54.000 -0.371 0.000 1.126 81 D CB -1.081 39.451 40.800 -0.447 0.000 0.523 81 D HN 0.432 nan 8.370 nan 0.000 0.513 82 S N -0.601 115.002 115.700 -0.161 0.000 2.671 82 S HA 0.652 5.122 4.470 0.000 0.000 0.272 82 S C 0.022 174.534 174.600 -0.145 0.000 1.174 82 S CA -0.032 58.097 58.200 -0.119 0.000 1.004 82 S CB 1.560 64.713 63.200 -0.079 0.000 1.077 82 S HN 0.671 nan 8.310 nan 0.000 0.553 83 I N 1.351 121.832 120.570 -0.148 0.000 2.673 83 I HA 0.073 4.243 4.170 0.000 0.000 0.258 83 I C -0.545 175.427 176.117 -0.241 0.000 1.484 83 I CA 0.093 61.271 61.300 -0.204 0.000 1.304 83 I CB -0.018 37.843 38.000 -0.232 0.000 1.676 83 I HN 0.626 nan 8.210 nan 0.000 0.403 84 S N 4.685 120.268 115.700 -0.195 0.000 2.298 84 S HA 0.584 5.054 4.470 0.000 0.000 0.245 84 S C -0.033 174.418 174.600 -0.248 0.000 1.230 84 S CA -0.123 57.967 58.200 -0.184 0.000 1.009 84 S CB 1.455 64.585 63.200 -0.116 0.000 1.019 84 S HN 0.827 nan 8.310 nan 0.000 0.459 85 V N 1.318 121.122 119.914 -0.184 0.000 2.925 85 V HA 0.316 4.436 4.120 0.000 0.000 0.252 85 V C -0.180 175.846 176.094 -0.114 0.000 0.913 85 V CA -0.486 61.702 62.300 -0.187 0.000 0.933 85 V CB 0.938 32.630 31.823 -0.217 0.000 1.039 85 V HN 0.606 nan 8.190 nan 0.000 0.507 86 K N 2.743 123.091 120.400 -0.088 0.000 1.991 86 K HA 0.082 4.402 4.320 0.000 0.000 0.212 86 K C 1.158 177.729 176.600 -0.048 0.000 1.049 86 K CA 1.736 57.988 56.287 -0.057 0.000 0.932 86 K CB -0.053 32.422 32.500 -0.041 0.000 0.717 86 K HN 0.711 nan 8.250 nan 0.000 0.441 87 R N -0.338 120.135 120.500 -0.046 0.000 2.888 87 R HA 0.394 4.734 4.340 0.000 0.000 0.264 87 R C -1.042 175.237 176.300 -0.036 0.000 1.045 87 R CA -0.762 55.317 56.100 -0.034 0.000 0.962 87 R CB 1.338 31.624 30.300 -0.023 0.000 1.210 87 R HN -0.060 nan 8.270 nan 0.000 0.479 88 R N 0.164 120.648 120.500 -0.026 0.000 2.445 88 R HA 0.393 4.733 4.340 0.000 0.000 0.308 88 R C -0.466 175.829 176.300 -0.009 0.000 0.961 88 R CA -0.704 55.383 56.100 -0.021 0.000 0.862 88 R CB 2.065 32.354 30.300 -0.020 0.000 1.144 88 R HN 0.729 nan 8.270 nan 0.000 0.447 89 G N 0.486 109.285 108.800 -0.002 0.000 2.400 89 G HA2 0.534 4.494 3.960 0.000 0.000 0.333 89 G HA3 0.534 4.494 3.960 0.000 0.000 0.333 89 G C -0.850 174.060 174.900 0.016 0.000 1.143 89 G CA -0.554 44.551 45.100 0.008 0.000 0.914 89 G HN 0.597 nan 8.290 nan 0.000 0.480 90 A N 2.337 125.170 122.820 0.022 0.000 2.937 90 A HA 0.534 4.854 4.320 0.000 0.000 0.338 90 A C 0.853 178.463 177.584 0.042 0.000 1.273 90 A CA -0.488 51.565 52.037 0.026 0.000 0.937 90 A CB 0.419 19.431 19.000 0.021 0.000 1.133 90 A HN 0.570 nan 8.150 nan 0.000 0.491 91 V N 1.601 121.547 119.914 0.052 0.000 2.426 91 V HA 0.076 4.196 4.120 0.000 0.000 0.242 91 V C 1.369 177.511 176.094 0.079 0.000 1.036 91 V CA 0.985 63.337 62.300 0.086 0.000 1.044 91 V CB -0.836 31.044 31.823 0.095 0.000 0.688 91 V HN 1.028 nan 8.190 nan 0.000 0.462 92 R N 1.217 121.750 120.500 0.055 0.000 2.873 92 R HA -0.233 4.107 4.340 0.000 0.000 0.281 92 R C -0.549 175.778 176.300 0.046 0.000 0.933 92 R CA 0.913 57.037 56.100 0.039 0.000 0.712 92 R CB -1.066 29.249 30.300 0.025 0.000 1.780 92 R HN 0.564 nan 8.270 nan 0.000 0.488 93 K N 1.383 121.817 120.400 0.057 0.000 2.768 93 K HA 0.330 4.650 4.320 0.000 0.000 0.288 93 K C 0.078 176.719 176.600 0.069 0.000 1.128 93 K CA 0.172 56.500 56.287 0.068 0.000 0.987 93 K CB 0.184 32.747 32.500 0.105 0.000 1.377 93 K HN 0.257 nan 8.250 nan 0.000 0.409 94 A N 3.412 126.266 122.820 0.057 0.000 1.908 94 A HA -0.037 4.283 4.320 0.000 0.000 0.211 94 A C -0.020 177.577 177.584 0.022 0.000 1.225 94 A CA 1.271 53.334 52.037 0.044 0.000 0.689 94 A CB -0.515 18.516 19.000 0.051 0.000 0.843 94 A HN 0.570 nan 8.150 nan 0.000 0.472 95 K N -0.226 120.186 120.400 0.020 0.000 2.174 95 K HA 0.426 4.746 4.320 0.000 0.000 0.275 95 K C -1.208 175.323 176.600 -0.115 0.000 1.015 95 K CA -0.501 55.707 56.287 -0.132 0.000 0.933 95 K CB 1.263 33.674 32.500 -0.149 0.000 1.025 95 K HN 0.208 nan 8.250 nan 0.000 0.463 96 L N 3.654 124.714 121.223 -0.272 0.000 2.923 96 L HA 0.191 4.531 4.340 0.000 0.000 0.231 96 L C 0.563 177.266 176.870 -0.277 0.000 1.300 96 L CA 0.223 54.936 54.840 -0.212 0.000 1.184 96 L CB -0.921 41.007 42.059 -0.218 0.000 1.511 96 L HN 0.601 nan 8.230 nan 0.000 0.448 97 Y N -1.512 118.803 120.300 0.025 0.000 2.519 97 Y HA -0.196 4.354 4.550 0.000 0.000 0.287 97 Y C 1.893 177.805 175.900 0.021 0.000 1.128 97 Y CA 0.519 58.630 58.100 0.019 0.000 1.282 97 Y CB -0.169 38.327 38.460 0.059 0.000 1.027 97 Y HN 0.538 nan 8.280 nan 0.000 0.551 98 Y N -2.098 118.290 120.300 0.146 0.000 2.571 98 Y HA 0.013 4.563 4.550 -0.000 0.000 0.294 98 Y C 1.429 177.369 175.900 0.068 0.000 1.141 98 Y CA 0.496 58.652 58.100 0.094 0.000 1.308 98 Y CB -0.943 37.558 38.460 0.068 0.000 1.002 98 Y HN 0.068 nan 8.280 nan 0.000 0.551 99 L N 0.454 121.428 121.223 -0.415 0.000 2.418 99 L HA 0.042 4.382 4.340 0.000 0.000 0.218 99 L C 1.925 178.738 176.870 -0.094 0.000 1.125 99 L CA 0.475 55.126 54.840 -0.315 0.000 0.835 99 L CB -0.274 41.541 42.059 -0.407 0.000 0.953 99 L HN 0.190 nan 8.230 nan 0.000 0.454 100 R N 1.062 121.542 120.500 -0.032 0.000 2.395 100 R HA -0.075 4.265 4.340 0.000 0.000 0.203 100 R C -0.523 175.790 176.300 0.022 0.000 1.076 100 R CA 0.528 56.636 56.100 0.012 0.000 1.059 100 R CB -0.275 30.057 30.300 0.054 0.000 0.860 100 R HN 0.355 nan 8.270 nan 0.000 0.476 101 E N -0.153 120.062 120.200 0.025 0.000 2.768 101 E HA 0.290 4.640 4.350 0.000 0.000 0.290 101 E C -0.229 176.392 176.600 0.036 0.000 1.100 101 E CA -0.388 56.032 56.400 0.032 0.000 0.768 101 E CB 0.985 30.712 29.700 0.044 0.000 1.501 101 E HN -0.126 nan 8.360 nan 0.000 0.384 102 R N 0.366 120.879 120.500 0.022 0.000 3.757 102 R HA 0.543 4.883 4.340 0.000 0.000 0.109 102 R C -0.485 175.826 176.300 0.018 0.000 1.342 102 R CA 0.367 56.483 56.100 0.026 0.000 1.027 102 R CB -0.113 30.199 30.300 0.019 0.000 1.038 102 R HN 0.437 nan 8.270 nan 0.000 0.403 103 T N -0.112 114.447 114.554 0.009 0.000 0.541 103 T HA -0.050 4.300 4.350 0.000 0.000 0.774 103 T C 0.229 174.934 174.700 0.008 0.000 0.992 103 T CA 0.099 62.203 62.100 0.006 0.000 4.077 103 T CB -0.642 68.231 68.868 0.008 0.000 2.303 103 T HN 0.711 nan 8.240 nan 0.000 0.398 104 G N 1.031 109.834 108.800 0.004 0.000 2.469 104 G HA2 0.236 4.196 3.960 0.000 0.000 0.229 104 G HA3 0.236 4.196 3.960 0.000 0.000 0.229 104 G C 0.787 175.694 174.900 0.011 0.000 1.222 104 G CA 0.667 45.770 45.100 0.005 0.000 0.861 104 G HN 1.163 nan 8.290 nan 0.000 0.538 105 K N -0.653 119.755 120.400 0.013 0.000 3.548 105 K HA -0.297 4.023 4.320 0.000 0.000 0.310 105 K C 1.521 178.135 176.600 0.024 0.000 1.282 105 K CA 2.077 58.374 56.287 0.017 0.000 1.008 105 K CB -1.915 30.593 32.500 0.013 0.000 1.265 105 K HN 1.038 nan 8.250 nan 0.000 0.430 106 A N -0.302 122.534 122.820 0.027 0.000 1.993 106 A HA 0.534 4.854 4.320 0.000 0.000 0.202 106 A C 2.199 179.816 177.584 0.054 0.000 1.461 106 A CA 1.158 53.219 52.037 0.040 0.000 0.824 106 A CB -0.360 18.661 19.000 0.035 0.000 1.024 106 A HN 0.299 nan 8.150 nan 0.000 0.507 107 A N 0.390 123.231 122.820 0.035 0.000 1.854 107 A HA 0.074 4.394 4.320 0.000 0.000 0.214 107 A C 1.180 178.785 177.584 0.035 0.000 1.192 107 A CA 0.445 52.496 52.037 0.025 0.000 0.611 107 A CB -0.577 18.417 19.000 -0.010 0.000 0.832 107 A HN 0.483 nan 8.150 nan 0.000 0.442 108 R N 0.192 120.707 120.500 0.025 0.000 4.180 108 R HA -0.165 4.175 4.340 0.000 0.000 0.125 108 R C 0.377 176.703 176.300 0.043 0.000 0.390 108 R CA 0.386 56.502 56.100 0.026 0.000 0.811 108 R CB -0.544 29.771 30.300 0.024 0.000 1.084 108 R HN 0.612 nan 8.270 nan 0.000 0.234 109 I N 1.826 122.418 120.570 0.037 0.000 2.330 109 I HA -0.045 4.125 4.170 0.000 0.000 0.229 109 I C 0.909 177.054 176.117 0.046 0.000 1.063 109 I CA 0.981 62.315 61.300 0.057 0.000 1.367 109 I CB -0.096 37.931 38.000 0.046 0.000 1.158 109 I HN 0.528 nan 8.210 nan 0.000 0.411 110 K N -0.352 120.066 120.400 0.031 0.000 2.889 110 K HA 0.283 4.603 4.320 0.000 0.000 0.290 110 K C -1.580 175.028 176.600 0.014 0.000 1.035 110 K CA -0.708 55.593 56.287 0.023 0.000 0.776 110 K CB 1.305 33.820 32.500 0.025 0.000 1.457 110 K HN -0.003 nan 8.250 nan 0.000 0.363 111 E N 1.366 121.572 120.200 0.010 0.000 2.518 111 E HA 0.283 4.633 4.350 0.000 0.000 0.240 111 E C -0.166 176.436 176.600 0.003 0.000 0.996 111 E CA -0.398 56.004 56.400 0.004 0.000 0.768 111 E CB 1.637 31.338 29.700 0.001 0.000 1.329 111 E HN 0.434 nan 8.360 nan 0.000 0.408 112 R N 2.571 123.073 120.500 0.003 0.000 2.343 112 R HA 0.110 4.450 4.340 0.000 0.000 0.182 112 R C -0.074 176.226 176.300 0.000 0.000 0.893 112 R CA 0.945 57.047 56.100 0.003 0.000 1.022 112 R CB -0.154 30.148 30.300 0.003 0.000 0.658 112 R HN 0.614 nan 8.270 nan 0.000 0.521 113 L N 0.790 122.011 121.223 -0.003 0.000 2.492 113 L HA -0.189 4.151 4.340 0.000 0.000 0.539 113 L C -1.743 175.126 176.870 -0.002 0.000 1.002 113 L CA -0.098 54.740 54.840 -0.004 0.000 1.255 113 L CB -0.134 41.923 42.059 -0.005 0.000 1.655 113 L HN 0.717 nan 8.230 nan 0.000 0.843 114 N N 0.000 118.698 118.700 -0.003 0.000 1.763 114 N HA 0.000 4.740 4.740 0.000 0.000 0.220 114 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 114 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667