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 2j28_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 0.000 174.601 174.600 0.002 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 N N 2.857 121.558 118.700 0.001 0.000 2.073 2 N HA -0.095 4.645 4.740 -0.000 0.000 0.199 2 N C 1.063 176.574 175.510 0.002 0.000 1.023 2 N CA 2.436 55.486 53.050 0.000 0.000 0.880 2 N CB -0.607 37.880 38.487 0.001 0.000 1.052 2 N HN 0.774 nan 8.380 nan 0.000 0.449 3 I N -0.770 119.803 120.570 0.004 0.000 3.007 3 I HA 0.290 4.460 4.170 -0.000 0.000 0.333 3 I C -0.030 176.091 176.117 0.007 0.000 1.489 3 I CA 0.071 61.375 61.300 0.006 0.000 0.906 3 I CB 0.423 38.427 38.000 0.007 0.000 1.702 3 I HN -0.060 nan 8.210 nan 0.000 0.548 4 I N -0.467 120.107 120.570 0.006 0.000 4.276 4 I HA 0.208 4.378 4.170 -0.000 0.000 0.343 4 I C 1.160 177.282 176.117 0.007 0.000 1.345 4 I CA 0.113 61.417 61.300 0.007 0.000 1.156 4 I CB 0.386 38.390 38.000 0.006 0.000 1.682 4 I HN 0.044 nan 8.210 nan 0.000 0.615 5 K N 0.612 121.017 120.400 0.008 0.000 2.735 5 K HA 0.244 4.564 4.320 -0.000 0.000 0.197 5 K C 1.582 178.188 176.600 0.011 0.000 1.468 5 K CA 0.617 56.910 56.287 0.009 0.000 1.109 5 K CB 0.078 32.582 32.500 0.007 0.000 1.732 5 K HN -0.023 nan 8.250 nan 0.000 0.541 6 Q N 1.923 121.728 119.800 0.008 0.000 2.437 6 Q HA 0.047 4.387 4.340 -0.000 0.000 0.210 6 Q C 1.848 177.857 176.000 0.014 0.000 0.972 6 Q CA 0.475 56.283 55.803 0.009 0.000 0.903 6 Q CB -0.178 28.559 28.738 -0.000 0.000 0.967 6 Q HN 0.236 nan 8.270 nan 0.000 0.486 7 L N 0.982 122.213 121.223 0.014 0.000 2.187 7 L HA -0.227 4.113 4.340 -0.000 0.000 0.213 7 L C 1.887 178.769 176.870 0.019 0.000 1.100 7 L CA 1.437 56.286 54.840 0.016 0.000 0.765 7 L CB -0.157 41.910 42.059 0.013 0.000 0.904 7 L HN 0.322 nan 8.230 nan 0.000 0.437 8 E N -0.771 119.441 120.200 0.020 0.000 2.112 8 E HA -0.255 4.095 4.350 -0.000 0.000 0.190 8 E C 1.937 178.555 176.600 0.031 0.000 0.979 8 E CA 0.890 57.303 56.400 0.023 0.000 0.814 8 E CB -0.367 29.346 29.700 0.022 0.000 0.762 8 E HN 0.670 nan 8.360 nan 0.000 0.460 9 Q N 1.303 121.124 119.800 0.036 0.000 1.975 9 Q HA -0.191 4.148 4.340 -0.000 0.000 0.205 9 Q C 2.212 178.245 176.000 0.054 0.000 0.990 9 Q CA 2.150 57.984 55.803 0.051 0.000 0.845 9 Q CB -0.160 28.609 28.738 0.051 0.000 0.913 9 Q HN 0.467 nan 8.270 nan 0.000 0.420 10 E N 0.591 120.819 120.200 0.045 0.000 2.455 10 E HA -0.254 4.096 4.350 -0.000 0.000 0.202 10 E C 0.966 177.586 176.600 0.033 0.000 1.045 10 E CA 1.240 57.665 56.400 0.042 0.000 0.872 10 E CB -0.193 29.527 29.700 0.033 0.000 0.792 10 E HN 0.560 nan 8.360 nan 0.000 0.542 11 Q N -0.762 119.056 119.800 0.030 0.000 2.157 11 Q HA 0.329 4.669 4.340 -0.000 0.000 0.229 11 Q C 1.129 177.142 176.000 0.022 0.000 0.827 11 Q CA -0.201 55.615 55.803 0.023 0.000 1.055 11 Q CB 0.567 29.317 28.738 0.019 0.000 1.157 11 Q HN 0.258 nan 8.270 nan 0.000 0.482 12 M N 0.040 119.657 119.600 0.029 0.000 3.150 12 M HA 0.316 4.796 4.480 -0.000 0.000 0.198 12 M C -0.378 175.937 176.300 0.025 0.000 1.867 12 M CA -0.150 55.166 55.300 0.028 0.000 1.442 12 M CB 1.035 33.658 32.600 0.038 0.000 1.090 12 M HN -0.056 nan 8.290 nan 0.000 0.600 13 K N 2.572 122.998 120.400 0.042 0.000 2.361 13 K HA -0.024 4.296 4.320 -0.000 0.000 0.283 13 K C -1.061 175.534 176.600 -0.008 0.000 1.078 13 K CA 0.555 56.854 56.287 0.020 0.000 1.041 13 K CB 0.109 32.644 32.500 0.058 0.000 0.932 13 K HN 0.325 nan 8.250 nan 0.000 0.462 14 Q N 3.696 123.483 119.800 -0.022 0.000 3.660 14 Q HA 0.162 4.502 4.340 -0.000 0.000 0.194 14 Q C -1.905 174.082 176.000 -0.021 0.000 0.872 14 Q CA -0.321 55.472 55.803 -0.018 0.000 0.756 14 Q CB 0.759 29.499 28.738 0.003 0.000 1.443 14 Q HN 0.540 nan 8.270 nan 0.000 0.460 15 D N -0.016 120.356 120.400 -0.047 0.000 2.758 15 D HA 0.595 5.235 4.640 -0.000 0.000 0.279 15 D C -0.881 175.418 176.300 -0.002 0.000 1.111 15 D CA -0.509 53.469 54.000 -0.036 0.000 1.109 15 D CB 1.911 42.670 40.800 -0.069 0.000 1.428 15 D HN 0.089 nan 8.370 nan 0.000 0.586 16 V N 1.158 121.088 119.914 0.028 0.000 2.666 16 V HA 0.211 4.331 4.120 -0.000 0.000 0.269 16 V C -1.910 174.239 176.094 0.091 0.000 0.926 16 V CA -0.864 61.515 62.300 0.133 0.000 1.035 16 V CB 0.607 32.513 31.823 0.137 0.000 1.099 16 V HN 0.402 nan 8.190 nan 0.000 0.519 17 P HA -0.116 nan 4.420 nan 0.000 0.205 17 P C 1.196 178.537 177.300 0.068 0.000 1.181 17 P CA 2.062 65.165 63.100 0.005 0.000 0.933 17 P CB 0.222 31.878 31.700 -0.074 0.000 0.775 18 S N -4.945 110.822 115.700 0.111 0.000 2.631 18 S HA 0.128 4.598 4.470 -0.000 0.000 0.248 18 S C 0.416 175.170 174.600 0.256 0.000 0.949 18 S CA -0.275 58.014 58.200 0.149 0.000 1.470 18 S CB -1.057 62.193 63.200 0.082 0.000 1.248 18 S HN -0.039 nan 8.310 nan 0.000 0.662 19 F N 0.809 120.736 119.950 -0.039 0.000 3.066 19 F HA -0.159 4.367 4.527 -0.000 0.000 0.295 19 F C 0.465 176.256 175.800 -0.016 0.000 0.774 19 F CA 1.637 59.614 58.000 -0.037 0.000 1.008 19 F CB -0.790 38.194 39.000 -0.026 0.000 1.339 19 F HN 0.492 nan 8.300 nan 0.000 0.388 20 R N -0.172 120.417 120.500 0.148 0.000 2.937 20 R HA 0.405 4.745 4.340 -0.000 0.000 0.273 20 R C -3.139 173.224 176.300 0.105 0.000 1.176 20 R CA -1.068 55.101 56.100 0.115 0.000 1.132 20 R CB 1.064 31.438 30.300 0.124 0.000 1.270 20 R HN -0.165 nan 8.270 nan 0.000 0.425 21 P HA 0.498 nan 4.420 nan 0.000 0.305 21 P C -0.785 176.635 177.300 0.199 0.000 1.378 21 P CA -0.691 62.501 63.100 0.152 0.000 0.926 21 P CB 2.215 34.012 31.700 0.161 0.000 1.051 22 G N 2.508 111.375 108.800 0.113 0.000 4.138 22 G HA2 0.279 4.239 3.960 -0.000 0.000 0.335 22 G HA3 0.279 4.239 3.960 -0.000 0.000 0.335 22 G C -0.225 174.695 174.900 0.033 0.000 1.517 22 G CA -0.300 44.841 45.100 0.068 0.000 0.960 22 G HN 0.417 nan 8.290 nan 0.000 0.493 23 D N 1.217 121.633 120.400 0.027 0.000 3.568 23 D HA -0.287 4.353 4.640 -0.000 0.000 0.236 23 D C 1.569 177.872 176.300 0.005 0.000 1.910 23 D CA 2.170 56.174 54.000 0.007 0.000 1.009 23 D CB -0.467 40.319 40.800 -0.024 0.000 0.796 23 D HN 0.623 nan 8.370 nan 0.000 0.915 24 T N -2.764 111.787 114.554 -0.005 0.000 3.898 24 T HA -0.210 4.140 4.350 -0.000 0.000 0.353 24 T C 0.633 175.328 174.700 -0.008 0.000 0.773 24 T CA 0.841 62.937 62.100 -0.008 0.000 1.842 24 T CB -1.280 67.583 68.868 -0.010 0.000 1.992 24 T HN 0.379 nan 8.240 nan 0.000 0.741 25 V N 2.174 122.085 119.914 -0.004 0.000 2.338 25 V HA 0.078 4.198 4.120 -0.000 0.000 0.255 25 V C 1.355 177.433 176.094 -0.026 0.000 1.082 25 V CA -0.306 61.988 62.300 -0.010 0.000 0.951 25 V CB 0.612 32.434 31.823 -0.001 0.000 1.102 25 V HN 0.471 nan 8.190 nan 0.000 0.489 26 E N 2.444 122.623 120.200 -0.035 0.000 2.453 26 E HA -0.070 4.280 4.350 -0.000 0.000 0.207 26 E C 0.816 177.360 176.600 -0.093 0.000 1.212 26 E CA -0.028 56.337 56.400 -0.059 0.000 0.959 26 E CB 0.119 29.786 29.700 -0.055 0.000 0.957 26 E HN 0.605 nan 8.360 nan 0.000 0.540 27 V N 1.951 121.818 119.914 -0.079 0.000 2.742 27 V HA -0.161 3.959 4.120 -0.000 0.000 0.302 27 V C 0.528 176.495 176.094 -0.211 0.000 1.133 27 V CA 0.484 62.718 62.300 -0.109 0.000 1.284 27 V CB 0.333 32.117 31.823 -0.066 0.000 0.850 27 V HN 0.112 nan 8.190 nan 0.000 0.494 28 K N 5.789 125.966 120.400 -0.371 0.000 2.294 28 K HA 0.156 4.476 4.320 -0.000 0.000 0.288 28 K C -0.400 175.890 176.600 -0.516 0.000 1.072 28 K CA -0.135 55.761 56.287 -0.652 0.000 0.960 28 K CB 0.796 32.439 32.500 -1.429 0.000 1.043 28 K HN 0.703 nan 8.250 nan 0.000 0.455 29 V N 5.891 125.629 119.914 -0.292 0.000 2.302 29 V HA -0.023 4.097 4.120 -0.000 0.000 0.244 29 V C -0.119 175.903 176.094 -0.121 0.000 1.160 29 V CA -0.405 61.800 62.300 -0.158 0.000 1.127 29 V CB -0.756 30.974 31.823 -0.155 0.000 1.253 29 V HN 0.577 nan 8.190 nan 0.000 0.496 30 W N 3.714 124.982 121.300 -0.053 0.000 2.322 30 W HA 0.345 5.005 4.660 -0.000 0.000 0.328 30 W C 0.113 176.559 176.519 -0.122 0.000 1.395 30 W CA -0.051 57.288 57.345 -0.010 0.000 1.267 30 W CB 0.331 29.805 29.460 0.025 0.000 1.259 30 W HN 0.204 nan 8.180 nan 0.000 0.560 31 V N 5.242 125.238 119.914 0.137 0.000 2.444 31 V HA 0.031 4.150 4.120 -0.000 0.000 0.294 31 V C 0.700 176.855 176.094 0.102 0.000 1.022 31 V CA -0.640 61.660 62.300 -0.000 0.000 0.850 31 V CB 1.716 33.450 31.823 -0.149 0.000 0.992 31 V HN 0.551 nan 8.190 nan 0.000 0.426 32 V N 3.361 123.290 119.914 0.024 0.000 2.660 32 V HA -0.180 3.940 4.120 -0.000 0.000 0.257 32 V C 1.846 178.043 176.094 0.171 0.000 1.088 32 V CA 1.990 64.359 62.300 0.114 0.000 1.106 32 V CB -0.889 30.945 31.823 0.018 0.000 0.686 32 V HN 1.121 nan 8.190 nan 0.000 0.481 33 E N -0.206 120.063 120.200 0.115 0.000 3.361 33 E HA -0.438 3.912 4.350 -0.000 0.000 0.443 33 E C 1.358 178.017 176.600 0.099 0.000 1.573 33 E CA 2.896 59.366 56.400 0.117 0.000 1.190 33 E CB -1.559 28.226 29.700 0.141 0.000 1.374 33 E HN 0.883 nan 8.360 nan 0.000 0.442 34 G N -0.242 108.619 108.800 0.102 0.000 3.638 34 G HA2 -0.056 3.903 3.960 -0.000 0.000 0.196 34 G HA3 -0.056 3.903 3.960 -0.000 0.000 0.196 34 G C 0.684 175.620 174.900 0.061 0.000 1.315 34 G CA 1.106 46.252 45.100 0.077 0.000 0.944 34 G HN 1.705 nan 8.290 nan 0.000 0.434 35 S N -0.561 115.174 115.700 0.058 0.000 3.585 35 S HA -0.121 4.349 4.470 -0.000 0.000 0.638 35 S C 0.076 174.697 174.600 0.036 0.000 2.340 35 S CA 1.924 60.151 58.200 0.045 0.000 2.517 35 S CB -1.038 62.186 63.200 0.040 0.000 0.329 35 S HN 1.391 nan 8.310 nan 0.000 1.795 36 K N 0.471 120.888 120.400 0.028 0.000 2.331 36 K HA 0.597 4.917 4.320 -0.000 0.000 0.238 36 K C 0.082 176.693 176.600 0.018 0.000 1.058 36 K CA -0.401 55.900 56.287 0.022 0.000 0.871 36 K CB 0.681 33.193 32.500 0.020 0.000 1.292 36 K HN 0.786 nan 8.250 nan 0.000 0.470 37 K N -0.441 119.968 120.400 0.015 0.000 1.941 37 K HA -0.245 4.075 4.320 -0.000 0.000 0.187 37 K C 0.573 177.181 176.600 0.012 0.000 1.490 37 K CA 1.057 57.351 56.287 0.012 0.000 0.446 37 K CB -1.290 31.216 32.500 0.010 0.000 0.688 37 K HN 0.614 nan 8.250 nan 0.000 0.803 38 R N 1.368 121.874 120.500 0.010 0.000 2.615 38 R HA 0.443 4.783 4.340 -0.000 0.000 0.178 38 R C -0.004 176.303 176.300 0.013 0.000 0.958 38 R CA -0.445 55.661 56.100 0.010 0.000 1.275 38 R CB -0.871 29.433 30.300 0.006 0.000 1.207 38 R HN 0.497 nan 8.270 nan 0.000 0.535 39 L N 1.196 122.424 121.223 0.008 0.000 3.052 39 L HA -0.261 4.079 4.340 -0.000 0.000 0.540 39 L C 1.239 178.122 176.870 0.022 0.000 1.001 39 L CA 0.770 55.614 54.840 0.007 0.000 1.287 39 L CB -0.591 41.469 42.059 0.002 0.000 1.312 39 L HN 0.676 nan 8.230 nan 0.000 0.637 40 Q N 3.443 123.259 119.800 0.027 0.000 1.868 40 Q HA 0.544 4.884 4.340 -0.000 0.000 0.233 40 Q C 0.967 177.008 176.000 0.068 0.000 0.967 40 Q CA 0.412 56.250 55.803 0.059 0.000 0.863 40 Q CB 0.131 28.912 28.738 0.071 0.000 0.907 40 Q HN 1.138 nan 8.270 nan 0.000 0.442 41 A N 0.507 123.351 122.820 0.040 0.000 2.507 41 A HA -0.148 4.172 4.320 -0.000 0.000 0.684 41 A C -0.465 177.176 177.584 0.096 0.000 0.218 41 A CA 0.936 52.937 52.037 -0.060 0.000 0.164 41 A CB -1.479 17.485 19.000 -0.060 0.000 3.954 41 A HN 0.503 nan 8.150 nan 0.000 0.547 42 F N -1.391 118.589 119.950 0.050 0.000 2.619 42 F HA 0.901 5.428 4.527 -0.000 0.000 0.308 42 F C -0.374 175.582 175.800 0.259 0.000 1.097 42 F CA -0.748 57.321 58.000 0.115 0.000 0.953 42 F CB 1.798 40.853 39.000 0.091 0.000 1.287 42 F HN 0.575 nan 8.300 nan 0.000 0.446 43 E N 1.560 122.032 120.200 0.454 0.000 2.274 43 E HA 0.399 4.749 4.350 -0.000 0.000 0.269 43 E C -0.137 176.585 176.600 0.203 0.000 0.891 43 E CA -0.648 55.979 56.400 0.378 0.000 0.784 43 E CB 2.365 32.168 29.700 0.171 0.000 1.225 43 E HN 1.011 nan 8.360 nan 0.000 0.412 44 G N 1.042 109.821 108.800 -0.035 0.000 2.485 44 G HA2 0.440 4.400 3.960 -0.000 0.000 0.260 44 G HA3 0.440 4.400 3.960 -0.000 0.000 0.260 44 G C -0.445 174.314 174.900 -0.234 0.000 1.459 44 G CA -0.141 44.807 45.100 -0.252 0.000 1.060 44 G HN 0.265 nan 8.290 nan 0.000 0.546 45 V N -0.588 119.169 119.914 -0.262 0.000 2.777 45 V HA 0.276 4.396 4.120 -0.000 0.000 0.306 45 V C 0.164 176.168 176.094 -0.149 0.000 1.112 45 V CA -0.766 61.434 62.300 -0.166 0.000 0.917 45 V CB 1.769 33.517 31.823 -0.124 0.000 1.018 45 V HN 0.663 nan 8.190 nan 0.000 0.426 46 V N 5.076 124.926 119.914 -0.106 0.000 3.209 46 V HA 0.253 4.373 4.120 -0.000 0.000 0.305 46 V C 0.284 176.346 176.094 -0.053 0.000 1.127 46 V CA 0.360 62.611 62.300 -0.081 0.000 1.235 46 V CB 0.055 31.846 31.823 -0.054 0.000 0.987 46 V HN 0.644 nan 8.190 nan 0.000 0.499 47 I N 0.089 120.633 120.570 -0.043 0.000 3.467 47 I HA 0.762 4.932 4.170 -0.000 0.000 0.314 47 I C 0.471 176.580 176.117 -0.014 0.000 1.177 47 I CA -0.288 60.998 61.300 -0.024 0.000 0.943 47 I CB 1.480 39.462 38.000 -0.029 0.000 1.338 47 I HN 0.708 nan 8.210 nan 0.000 0.482 48 A N 0.725 123.541 122.820 -0.006 0.000 1.546 48 A HA 0.564 4.884 4.320 -0.000 0.000 0.212 48 A C 0.217 177.800 177.584 -0.002 0.000 1.754 48 A CA 0.101 52.135 52.037 -0.006 0.000 1.318 48 A CB 0.454 19.450 19.000 -0.006 0.000 1.228 48 A HN 0.659 nan 8.150 nan 0.000 0.426 49 I N -0.616 119.956 120.570 0.002 0.000 8.673 49 I HA -0.151 4.018 4.170 -0.000 0.000 0.126 49 I C -0.726 175.391 176.117 -0.000 0.000 1.860 49 I CA 0.310 61.615 61.300 0.010 0.000 2.038 49 I CB -0.039 37.980 38.000 0.031 0.000 3.874 49 I HN 0.585 nan 8.210 nan 0.000 0.169 50 R N 3.693 124.181 120.500 -0.021 0.000 2.594 50 R HA 0.602 4.942 4.340 -0.000 0.000 0.265 50 R C -0.513 175.701 176.300 -0.143 0.000 1.070 50 R CA -0.765 55.282 56.100 -0.088 0.000 0.909 50 R CB 1.569 31.788 30.300 -0.135 0.000 1.243 50 R HN 0.772 nan 8.270 nan 0.000 0.455 51 N N 0.197 118.743 118.700 -0.257 0.000 3.528 51 N HA 0.556 5.296 4.740 -0.000 0.000 0.295 51 N C -1.211 174.157 175.510 -0.236 0.000 1.444 51 N CA -0.799 52.136 53.050 -0.192 0.000 0.717 51 N CB 0.984 39.462 38.487 -0.015 0.000 3.262 51 N HN 0.468 nan 8.380 nan 0.000 0.480 52 R N -1.338 119.170 120.500 0.014 0.000 2.765 52 R HA 0.537 4.876 4.340 -0.000 0.000 0.277 52 R C -1.939 174.435 176.300 0.124 0.000 1.028 52 R CA -0.459 55.727 56.100 0.144 0.000 0.860 52 R CB 1.126 31.476 30.300 0.083 0.000 1.270 52 R HN 0.824 nan 8.270 nan 0.000 0.484 53 G N 3.013 111.866 108.800 0.089 0.000 2.824 53 G HA2 0.569 4.529 3.960 -0.000 0.000 0.288 53 G HA3 0.569 4.529 3.960 -0.000 0.000 0.288 53 G C -1.413 173.356 174.900 -0.218 0.000 1.554 53 G CA -0.213 44.975 45.100 0.146 0.000 1.107 53 G HN 0.376 nan 8.290 nan 0.000 0.566 54 L N 0.539 121.240 121.223 -0.870 0.000 2.977 54 L HA 0.346 4.686 4.340 -0.000 0.000 0.310 54 L C 0.391 176.630 176.870 -1.051 0.000 0.832 54 L CA -0.829 53.392 54.840 -1.031 0.000 1.090 54 L CB 0.961 42.765 42.059 -0.425 0.000 1.684 54 L HN 0.622 nan 8.230 nan 0.000 0.348 55 H N 0.277 119.017 119.070 -0.549 0.000 2.767 55 H HA -0.198 4.358 4.556 -0.000 0.000 0.309 55 H C 1.177 176.365 175.328 -0.233 0.000 1.061 55 H CA 1.087 56.950 56.048 -0.308 0.000 1.166 55 H CB -0.761 28.878 29.762 -0.204 0.000 1.363 55 H HN 0.629 nan 8.280 nan 0.000 0.376 56 S N -3.321 112.221 115.700 -0.263 0.000 2.723 56 S HA -0.283 4.187 4.470 -0.000 0.000 0.261 56 S C 0.806 175.597 174.600 0.318 0.000 1.294 56 S CA 1.287 59.599 58.200 0.187 0.000 1.467 56 S CB -0.952 62.327 63.200 0.131 0.000 1.849 56 S HN 0.975 nan 8.310 nan 0.000 0.672 57 A N 0.410 123.322 122.820 0.153 0.000 2.664 57 A HA 0.688 5.008 4.320 -0.000 0.000 0.338 57 A C -0.207 177.453 177.584 0.126 0.000 1.280 57 A CA -0.423 51.740 52.037 0.210 0.000 0.809 57 A CB -0.038 19.038 19.000 0.126 0.000 1.114 57 A HN 0.341 nan 8.150 nan 0.000 0.479 58 F N 1.630 121.594 119.950 0.023 0.000 2.669 58 F HA 0.100 4.627 4.527 -0.000 0.000 0.353 58 F C 0.955 176.720 175.800 -0.059 0.000 1.192 58 F CA -0.086 57.907 58.000 -0.012 0.000 1.317 58 F CB 0.222 39.211 39.000 -0.018 0.000 1.652 58 F HN 0.361 nan 8.300 nan 0.000 0.608 59 T N 2.179 116.697 114.554 -0.061 0.000 3.416 59 T HA 0.279 4.629 4.350 -0.000 0.000 0.247 59 T C 0.553 175.133 174.700 -0.200 0.000 0.973 59 T CA 0.034 61.849 62.100 -0.475 0.000 1.166 59 T CB -0.583 67.779 68.868 -0.843 0.000 1.040 59 T HN 0.319 nan 8.240 nan 0.000 0.746 60 V N 0.303 120.200 119.914 -0.029 0.000 3.536 60 V HA 0.618 4.738 4.120 -0.000 0.000 0.314 60 V C -0.519 175.604 176.094 0.050 0.000 1.591 60 V CA -1.724 60.580 62.300 0.006 0.000 0.938 60 V CB 0.879 32.707 31.823 0.008 0.000 1.039 60 V HN 0.539 nan 8.190 nan 0.000 0.483 61 R N 0.155 120.670 120.500 0.025 0.000 3.122 61 R HA -0.085 4.255 4.340 -0.000 0.000 0.262 61 R C -0.613 175.710 176.300 0.039 0.000 1.035 61 R CA 0.137 56.255 56.100 0.031 0.000 0.685 61 R CB -1.463 28.863 30.300 0.044 0.000 1.254 61 R HN 0.760 nan 8.270 nan 0.000 0.398 62 K N 1.524 121.928 120.400 0.007 0.000 2.466 62 K HA 0.041 4.361 4.320 -0.000 0.000 0.278 62 K C 0.545 177.164 176.600 0.032 0.000 1.048 62 K CA 0.607 56.907 56.287 0.021 0.000 1.088 62 K CB 0.431 32.917 32.500 -0.024 0.000 0.884 62 K HN 0.288 nan 8.250 nan 0.000 0.478 63 I N 2.571 123.183 120.570 0.070 0.000 2.330 63 I HA -0.018 4.152 4.170 -0.000 0.000 0.289 63 I C 0.202 176.353 176.117 0.055 0.000 1.001 63 I CA -0.306 61.027 61.300 0.055 0.000 1.193 63 I CB 1.368 39.409 38.000 0.068 0.000 1.345 63 I HN 0.496 nan 8.210 nan 0.000 0.461 64 S N 4.752 120.468 115.700 0.027 0.000 2.474 64 S HA 0.416 4.886 4.470 -0.000 0.000 0.320 64 S C -0.116 174.494 174.600 0.017 0.000 1.067 64 S CA -0.957 57.257 58.200 0.022 0.000 1.127 64 S CB 0.367 63.572 63.200 0.008 0.000 0.971 64 S HN 0.481 nan 8.310 nan 0.000 0.472 65 N N 2.012 120.728 118.700 0.026 0.000 2.415 65 N HA 0.354 5.094 4.740 -0.000 0.000 0.248 65 N C 1.118 176.634 175.510 0.009 0.000 1.271 65 N CA 0.453 53.514 53.050 0.018 0.000 0.913 65 N CB 1.121 39.627 38.487 0.031 0.000 1.129 65 N HN 0.839 nan 8.380 nan 0.000 0.444 66 G N -0.274 108.528 108.800 0.003 0.000 2.945 66 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.225 66 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.225 66 G C -0.285 174.616 174.900 0.001 0.000 1.046 66 G CA -0.209 44.892 45.100 0.001 0.000 0.842 66 G HN 0.706 nan 8.290 nan 0.000 0.543 67 E N 1.123 121.324 120.200 0.002 0.000 2.585 67 E HA 0.306 4.656 4.350 -0.000 0.000 0.252 67 E C 1.432 178.034 176.600 0.004 0.000 0.981 67 E CA 0.144 56.545 56.400 0.002 0.000 0.943 67 E CB 0.466 30.167 29.700 0.002 0.000 0.923 67 E HN 0.310 nan 8.360 nan 0.000 0.486 68 G N 2.685 111.487 108.800 0.003 0.000 5.001 68 G HA2 -0.468 3.492 3.960 -0.000 0.000 0.306 68 G HA3 -0.468 3.492 3.960 -0.000 0.000 0.306 68 G C 0.762 175.664 174.900 0.003 0.000 1.491 68 G CA 1.196 46.298 45.100 0.003 0.000 1.324 68 G HN 0.791 nan 8.290 nan 0.000 0.829 69 V N -0.867 119.049 119.914 0.004 0.000 4.535 69 V HA 0.729 4.849 4.120 -0.000 0.000 0.173 69 V C -0.126 175.970 176.094 0.003 0.000 1.036 69 V CA 1.279 63.580 62.300 0.002 0.000 1.412 69 V CB 1.431 33.254 31.823 0.001 0.000 1.991 69 V HN 0.643 nan 8.190 nan 0.000 0.469 70 E N 0.576 120.778 120.200 0.003 0.000 2.397 70 E HA 0.444 4.794 4.350 -0.000 0.000 0.293 70 E C -1.283 175.320 176.600 0.005 0.000 0.930 70 E CA -0.642 55.760 56.400 0.003 0.000 0.793 70 E CB 1.635 31.334 29.700 -0.001 0.000 1.259 70 E HN 0.556 nan 8.360 nan 0.000 0.406 71 R N -1.094 119.414 120.500 0.013 0.000 3.724 71 R HA -0.189 4.151 4.340 -0.000 0.000 0.538 71 R C 0.393 176.715 176.300 0.036 0.000 0.241 71 R CA 0.732 56.845 56.100 0.021 0.000 1.673 71 R CB -2.511 27.794 30.300 0.007 0.000 1.001 71 R HN 1.050 nan 8.270 nan 0.000 0.567 72 V N -3.531 116.412 119.914 0.047 0.000 2.683 72 V HA -0.157 3.963 4.120 -0.000 0.000 0.146 72 V C 0.250 176.417 176.094 0.121 0.000 2.538 72 V CA 1.524 63.868 62.300 0.073 0.000 2.070 72 V CB -0.484 31.343 31.823 0.006 0.000 1.046 72 V HN 0.932 nan 8.190 nan 0.000 0.493 73 F N -0.690 119.267 119.950 0.011 0.000 2.804 73 F HA 0.509 5.036 4.527 0.000 0.000 0.320 73 F C -0.143 175.677 175.800 0.032 0.000 1.135 73 F CA -0.636 57.383 58.000 0.031 0.000 0.947 73 F CB 1.591 40.611 39.000 0.033 0.000 1.260 73 F HN 0.543 nan 8.300 nan 0.000 0.447 74 Q N 0.917 120.871 119.800 0.256 0.000 2.182 74 Q HA 0.184 4.524 4.340 -0.000 0.000 0.270 74 Q C -0.167 175.996 176.000 0.273 0.000 0.861 74 Q CA -0.143 55.750 55.803 0.150 0.000 1.098 74 Q CB 0.043 28.804 28.738 0.039 0.000 1.188 74 Q HN 0.567 nan 8.270 nan 0.000 0.464 75 T N -0.876 113.900 114.554 0.369 0.000 2.571 75 T HA -0.102 4.248 4.350 -0.000 0.000 0.239 75 T C 0.988 175.874 174.700 0.310 0.000 1.092 75 T CA 0.358 62.666 62.100 0.347 0.000 1.546 75 T CB -0.475 68.466 68.868 0.121 0.000 1.090 75 T HN 0.399 nan 8.240 nan 0.000 0.510 76 H N 2.759 121.886 119.070 0.094 0.000 3.243 76 H HA -0.126 4.429 4.556 -0.000 0.000 0.299 76 H C 1.466 176.827 175.328 0.055 0.000 1.005 76 H CA 0.982 57.086 56.048 0.095 0.000 1.009 76 H CB -0.332 29.489 29.762 0.099 0.000 1.632 76 H HN 0.640 nan 8.280 nan 0.000 0.938 77 S N -1.467 114.354 115.700 0.201 0.000 1.946 77 S HA 0.122 4.592 4.470 -0.000 0.000 0.223 77 S C -2.224 172.385 174.600 0.016 0.000 0.832 77 S CA -0.379 57.854 58.200 0.055 0.000 1.453 77 S CB -0.246 62.949 63.200 -0.009 0.000 0.947 77 S HN 0.198 nan 8.310 nan 0.000 0.408 78 P HA 0.544 nan 4.420 nan 0.000 0.279 78 P C 0.633 177.910 177.300 -0.038 0.000 1.276 78 P CA 0.017 63.111 63.100 -0.009 0.000 0.801 78 P CB 0.569 32.276 31.700 0.011 0.000 1.127 79 V N -2.580 117.313 119.914 -0.036 0.000 0.690 79 V HA -0.305 3.815 4.120 -0.000 0.000 0.092 79 V C 1.257 177.323 176.094 -0.048 0.000 0.782 79 V CA 1.206 63.482 62.300 -0.040 0.000 3.099 79 V CB -2.337 29.466 31.823 -0.032 0.000 0.190 79 V HN 0.341 nan 8.190 nan 0.000 0.089 80 V N 2.782 122.674 119.914 -0.037 0.000 3.564 80 V HA 0.159 4.279 4.120 -0.000 0.000 0.283 80 V C 0.290 176.369 176.094 -0.024 0.000 1.227 80 V CA 1.771 64.055 62.300 -0.026 0.000 1.217 80 V CB -1.970 29.851 31.823 -0.003 0.000 0.994 80 V HN 1.078 nan 8.190 nan 0.000 0.446 81 D N -1.941 118.431 120.400 -0.046 0.000 2.381 81 D HA 0.253 4.893 4.640 -0.000 0.000 0.245 81 D C 0.450 176.705 176.300 -0.075 0.000 1.297 81 D CA 0.029 53.999 54.000 -0.051 0.000 0.931 81 D CB 0.760 41.534 40.800 -0.042 0.000 1.334 81 D HN 0.224 nan 8.370 nan 0.000 0.535 82 S N 1.133 116.768 115.700 -0.109 0.000 2.118 82 S HA 0.178 4.648 4.470 -0.000 0.000 0.175 82 S C 0.822 175.372 174.600 -0.083 0.000 1.365 82 S CA -0.661 57.465 58.200 -0.124 0.000 1.837 82 S CB -0.116 62.952 63.200 -0.221 0.000 0.537 82 S HN 0.450 nan 8.310 nan 0.000 0.374 83 I N 2.203 122.714 120.570 -0.098 0.000 2.919 83 I HA -0.078 4.092 4.170 -0.000 0.000 0.299 83 I C 1.167 177.323 176.117 0.065 0.000 1.221 83 I CA 0.764 62.052 61.300 -0.021 0.000 1.424 83 I CB 0.697 38.668 38.000 -0.049 0.000 1.358 83 I HN 0.807 nan 8.210 nan 0.000 0.551 84 S N 4.552 120.273 115.700 0.035 0.000 2.687 84 S HA 0.035 4.505 4.470 -0.000 0.000 0.247 84 S C 1.445 176.062 174.600 0.029 0.000 1.050 84 S CA 0.025 58.236 58.200 0.018 0.000 1.063 84 S CB 0.220 63.411 63.200 -0.015 0.000 1.039 84 S HN 0.444 nan 8.310 nan 0.000 0.580 85 V N 2.003 121.943 119.914 0.043 0.000 2.353 85 V HA -0.232 3.888 4.120 -0.000 0.000 0.260 85 V C 1.666 177.789 176.094 0.047 0.000 1.091 85 V CA 1.944 64.271 62.300 0.045 0.000 1.088 85 V CB -1.097 30.755 31.823 0.048 0.000 0.672 85 V HN 0.560 nan 8.190 nan 0.000 0.455 86 K N 0.588 121.023 120.400 0.059 0.000 2.494 86 K HA 0.079 4.399 4.320 -0.000 0.000 0.273 86 K C -0.133 176.481 176.600 0.024 0.000 0.970 86 K CA 0.297 56.612 56.287 0.046 0.000 0.963 86 K CB 0.224 32.752 32.500 0.047 0.000 0.913 86 K HN 0.350 nan 8.250 nan 0.000 0.502 87 R N 2.486 123.000 120.500 0.024 0.000 2.500 87 R HA 0.248 4.588 4.340 -0.000 0.000 0.299 87 R C 0.176 176.485 176.300 0.014 0.000 1.038 87 R CA -0.555 55.556 56.100 0.019 0.000 0.903 87 R CB 1.447 31.763 30.300 0.027 0.000 1.177 87 R HN 0.584 nan 8.270 nan 0.000 0.455 88 R N 0.915 121.418 120.500 0.004 0.000 2.412 88 R HA 0.295 4.635 4.340 -0.000 0.000 0.212 88 R C 0.229 176.529 176.300 0.000 0.000 0.878 88 R CA 0.333 56.434 56.100 0.002 0.000 1.022 88 R CB 0.931 31.226 30.300 -0.008 0.000 1.265 88 R HN 0.681 nan 8.270 nan 0.000 0.620 89 G N 0.136 108.935 108.800 -0.002 0.000 2.389 89 G HA2 0.519 4.479 3.960 -0.000 0.000 0.317 89 G HA3 0.519 4.479 3.960 -0.000 0.000 0.317 89 G C 0.189 175.091 174.900 0.004 0.000 1.137 89 G CA -0.032 45.067 45.100 -0.002 0.000 0.870 89 G HN 0.284 nan 8.290 nan 0.000 0.496 90 A N 1.159 123.981 122.820 0.003 0.000 3.187 90 A HA 0.529 4.849 4.320 -0.000 0.000 0.172 90 A C 1.305 178.892 177.584 0.006 0.000 1.530 90 A CA 1.817 53.858 52.037 0.006 0.000 0.741 90 A CB -0.633 18.370 19.000 0.004 0.000 1.079 90 A HN 0.979 nan 8.150 nan 0.000 0.486 91 V N -3.828 116.086 119.914 0.001 0.000 5.945 91 V HA 0.611 4.731 4.120 -0.000 0.000 0.105 91 V C 0.880 176.964 176.094 -0.017 0.000 1.019 91 V CA 0.193 62.490 62.300 -0.005 0.000 1.291 91 V CB -0.380 31.442 31.823 -0.001 0.000 2.431 91 V HN 0.774 nan 8.190 nan 0.000 0.328 92 R N 0.024 120.511 120.500 -0.020 0.000 3.773 92 R HA -0.111 4.228 4.340 -0.000 0.000 0.382 92 R C -0.024 176.248 176.300 -0.046 0.000 1.115 92 R CA 0.429 56.513 56.100 -0.026 0.000 0.949 92 R CB -2.108 28.179 30.300 -0.022 0.000 1.576 92 R HN 0.568 nan 8.270 nan 0.000 0.515 93 K N 0.338 120.700 120.400 -0.062 0.000 2.165 93 K HA 0.265 4.585 4.320 -0.000 0.000 0.270 93 K C 0.992 177.537 176.600 -0.092 0.000 1.091 93 K CA 0.724 56.941 56.287 -0.116 0.000 1.019 93 K CB 0.433 32.834 32.500 -0.166 0.000 1.101 93 K HN 0.394 nan 8.250 nan 0.000 0.397 94 A N 3.116 125.891 122.820 -0.074 0.000 1.973 94 A HA -0.005 4.315 4.320 -0.000 0.000 0.210 94 A C 1.838 179.394 177.584 -0.047 0.000 1.200 94 A CA 0.682 52.691 52.037 -0.047 0.000 0.707 94 A CB 0.169 19.150 19.000 -0.031 0.000 0.862 94 A HN 0.556 nan 8.150 nan 0.000 0.461 95 K N -0.841 119.523 120.400 -0.060 0.000 2.374 95 K HA 0.369 4.689 4.320 -0.000 0.000 0.202 95 K C -0.424 176.128 176.600 -0.081 0.000 1.040 95 K CA -0.153 56.109 56.287 -0.041 0.000 1.085 95 K CB -0.150 32.340 32.500 -0.016 0.000 0.873 95 K HN 0.179 nan 8.250 nan 0.000 0.539 96 L N -0.084 121.027 121.223 -0.187 0.000 5.860 96 L HA -0.332 4.008 4.340 -0.000 0.000 0.263 96 L C -0.184 176.431 176.870 -0.424 0.000 1.188 96 L CA 1.274 55.826 54.840 -0.480 0.000 1.395 96 L CB -1.850 39.872 42.059 -0.561 0.000 2.166 96 L HN 0.192 nan 8.230 nan 0.000 0.889 97 Y N -0.693 119.693 120.300 0.144 0.000 3.149 97 Y HA 0.125 4.675 4.550 -0.000 0.000 0.347 97 Y C 0.675 176.820 175.900 0.408 0.000 1.272 97 Y CA 0.590 58.830 58.100 0.234 0.000 1.539 97 Y CB -0.707 37.963 38.460 0.350 0.000 1.244 97 Y HN 0.372 nan 8.280 nan 0.000 0.636 98 Y N -0.816 119.557 120.300 0.122 0.000 3.081 98 Y HA -0.136 4.414 4.550 -0.000 0.000 0.167 98 Y C -0.326 175.589 175.900 0.025 0.000 1.809 98 Y CA -0.427 57.716 58.100 0.071 0.000 1.121 98 Y CB -1.687 36.819 38.460 0.078 0.000 1.518 98 Y HN 0.594 nan 8.280 nan 0.000 0.409 99 L N 2.836 124.093 121.223 0.057 0.000 2.417 99 L HA 0.471 4.811 4.340 -0.000 0.000 0.258 99 L C -0.079 176.799 176.870 0.012 0.000 1.088 99 L CA -0.755 54.097 54.840 0.021 0.000 0.975 99 L CB 0.093 42.140 42.059 -0.020 0.000 1.341 99 L HN 0.096 nan 8.230 nan 0.000 0.431 100 R N 2.874 123.393 120.500 0.031 0.000 2.296 100 R HA 0.260 4.600 4.340 -0.000 0.000 0.327 100 R C -0.031 176.278 176.300 0.015 0.000 1.137 100 R CA -0.114 55.999 56.100 0.021 0.000 1.020 100 R CB 0.745 31.067 30.300 0.036 0.000 1.110 100 R HN 0.484 nan 8.270 nan 0.000 0.499 101 E N 1.041 121.244 120.200 0.006 0.000 2.414 101 E HA 0.157 4.507 4.350 -0.000 0.000 0.208 101 E C -0.175 176.427 176.600 0.002 0.000 0.820 101 E CA -0.087 56.315 56.400 0.004 0.000 1.143 101 E CB 0.361 30.061 29.700 -0.000 0.000 1.150 101 E HN 0.390 nan 8.360 nan 0.000 0.540 102 R N 0.838 121.338 120.500 0.000 0.000 3.118 102 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 102 R C -0.663 175.637 176.300 -0.001 0.000 0.884 102 R CA 0.825 56.924 56.100 -0.001 0.000 0.601 102 R CB -2.277 28.023 30.300 0.000 0.000 1.009 102 R HN 0.044 nan 8.270 nan 0.000 0.478 103 T N -1.147 113.406 114.554 -0.001 0.000 2.918 103 T HA 0.467 4.817 4.350 -0.000 0.000 0.286 103 T C 1.036 175.735 174.700 -0.002 0.000 1.026 103 T CA -0.079 62.020 62.100 -0.001 0.000 1.031 103 T CB 1.810 70.677 68.868 -0.001 0.000 1.046 103 T HN 0.382 nan 8.240 nan 0.000 0.479 104 G N 1.792 110.591 108.800 -0.002 0.000 4.125 104 G HA2 0.413 4.373 3.960 -0.000 0.000 0.301 104 G HA3 0.413 4.373 3.960 -0.000 0.000 0.301 104 G C 0.430 175.329 174.900 -0.002 0.000 1.273 104 G CA -0.470 44.629 45.100 -0.002 0.000 1.095 104 G HN 0.669 nan 8.290 nan 0.000 0.582 105 K N -1.800 118.598 120.400 -0.003 0.000 1.780 105 K HA 0.339 4.659 4.320 -0.000 0.000 0.308 105 K C 1.339 177.937 176.600 -0.003 0.000 1.044 105 K CA 0.087 56.373 56.287 -0.003 0.000 0.495 105 K CB -0.310 32.189 32.500 -0.002 0.000 3.370 105 K HN 0.040 nan 8.250 nan 0.000 1.190 106 A N 1.096 123.915 122.820 -0.003 0.000 2.250 106 A HA 0.368 4.688 4.320 -0.000 0.000 0.208 106 A C 0.672 178.254 177.584 -0.003 0.000 1.254 106 A CA 0.665 52.700 52.037 -0.003 0.000 0.858 106 A CB -1.004 17.995 19.000 -0.002 0.000 0.820 106 A HN 0.453 nan 8.150 nan 0.000 0.484 107 A N 0.798 123.616 122.820 -0.004 0.000 2.621 107 A HA 0.613 4.933 4.320 -0.000 0.000 0.329 107 A C 0.191 177.772 177.584 -0.006 0.000 1.458 107 A CA -0.638 51.396 52.037 -0.004 0.000 1.052 107 A CB -0.059 18.938 19.000 -0.004 0.000 1.142 107 A HN 0.436 nan 8.150 nan 0.000 0.523 108 R N 1.186 121.682 120.500 -0.006 0.000 2.674 108 R HA 0.638 4.978 4.340 -0.000 0.000 0.266 108 R C -0.269 176.026 176.300 -0.010 0.000 1.016 108 R CA -0.699 55.396 56.100 -0.008 0.000 1.062 108 R CB 0.846 31.142 30.300 -0.007 0.000 1.142 108 R HN 0.518 nan 8.270 nan 0.000 0.517 109 I N 1.281 121.845 120.570 -0.012 0.000 2.442 109 I HA 0.225 4.395 4.170 -0.000 0.000 0.279 109 I C -0.002 176.108 176.117 -0.013 0.000 1.081 109 I CA -0.840 60.451 61.300 -0.015 0.000 1.197 109 I CB 0.754 38.742 38.000 -0.019 0.000 1.394 109 I HN 0.411 nan 8.210 nan 0.000 0.488 110 K N 6.036 126.429 120.400 -0.011 0.000 2.036 110 K HA -0.051 4.269 4.320 -0.000 0.000 0.246 110 K C 0.659 177.254 176.600 -0.009 0.000 1.148 110 K CA 0.391 56.673 56.287 -0.009 0.000 1.200 110 K CB 0.167 32.663 32.500 -0.007 0.000 0.964 110 K HN 0.638 nan 8.250 nan 0.000 0.364 111 E N 2.820 123.015 120.200 -0.008 0.000 4.510 111 E HA -0.023 4.327 4.350 -0.000 0.000 0.543 111 E C 0.600 177.198 176.600 -0.004 0.000 1.470 111 E CA -0.571 55.825 56.400 -0.007 0.000 3.557 111 E CB 0.073 29.770 29.700 -0.005 0.000 1.518 111 E HN 0.292 nan 8.360 nan 0.000 0.505 112 R N -1.048 119.451 120.500 -0.001 0.000 4.024 112 R HA -0.201 4.139 4.340 -0.000 0.000 0.372 112 R C 0.028 176.329 176.300 0.001 0.000 1.192 112 R CA 0.607 56.708 56.100 0.001 0.000 1.183 112 R CB -2.465 27.835 30.300 0.000 0.000 1.672 112 R HN 0.563 nan 8.270 nan 0.000 0.571 113 L N 2.664 123.886 121.223 -0.001 0.000 2.623 113 L HA 0.120 4.460 4.340 -0.000 0.000 0.281 113 L C -0.116 176.755 176.870 0.003 0.000 1.150 113 L CA 0.714 55.554 54.840 -0.000 0.000 0.965 113 L CB -0.111 41.946 42.059 -0.003 0.000 1.303 113 L HN 0.081 nan 8.230 nan 0.000 0.467 114 N N 0.000 118.703 118.700 0.004 0.000 1.763 114 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 114 N CA 0.000 53.054 53.050 0.007 0.000 0.885 114 N CB 0.000 38.491 38.487 0.007 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667