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 3hds_1_B DATA FIRST_RESID -7 DATA SEQUENCE QFEKIEGRMI RILYLLVKPE SMSHEQFRKE CVVHFQMSAG MPGLHKYEVR DATA SEQUENCE LVAGNPTDTH VPYLDVGRID AIGECWFASE EQYQVYMESD IRKAWFEHGK DATA SEQUENCE YFIGQLKPFV TEELV 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 -7 Q HA 0.000 nan 4.340 nan 0.000 0.214 -7 Q C 0.000 176.048 176.000 0.080 0.000 1.003 -7 Q CA 0.000 55.847 55.803 0.074 0.000 1.022 -7 Q CB 0.000 28.776 28.738 0.064 0.000 1.108 -6 F N 2.549 122.504 119.950 0.009 0.000 2.075 -6 F HA -0.119 4.412 4.527 0.005 0.000 0.297 -6 F C 1.765 177.575 175.800 0.016 0.000 1.113 -6 F CA 2.397 60.402 58.000 0.008 0.000 1.218 -6 F CB 0.414 39.419 39.000 0.008 0.000 0.984 -6 F HN 0.716 nan 8.300 nan 0.000 0.472 -5 E N -0.059 120.258 120.200 0.195 0.000 2.153 -5 E HA -0.278 4.075 4.350 0.006 0.000 0.194 -5 E C 2.140 178.761 176.600 0.036 0.000 0.988 -5 E CA 1.287 57.760 56.400 0.122 0.000 0.811 -5 E CB -0.223 29.554 29.700 0.127 0.000 0.746 -5 E HN 0.379 nan 8.360 nan 0.000 0.466 -4 K N 0.755 121.164 120.400 0.016 0.000 2.057 -4 K HA -0.161 4.163 4.320 0.006 0.000 0.207 -4 K C 1.969 178.541 176.600 -0.046 0.000 1.049 -4 K CA 1.137 57.423 56.287 -0.003 0.000 0.931 -4 K CB 0.092 32.593 32.500 0.002 0.000 0.714 -4 K HN 0.046 nan 8.250 nan 0.000 0.440 -3 I N 1.309 121.801 120.570 -0.130 0.000 2.500 -3 I HA -0.157 4.016 4.170 0.006 0.000 0.252 -3 I C 2.335 178.338 176.117 -0.190 0.000 1.142 -3 I CA 1.167 62.363 61.300 -0.173 0.000 1.451 -3 I CB -0.993 36.857 38.000 -0.251 0.000 1.093 -3 I HN 0.401 nan 8.210 nan 0.000 0.430 -2 E N 1.325 121.363 120.200 -0.269 0.000 2.077 -2 E HA -0.189 4.165 4.350 0.006 0.000 0.193 -2 E C 2.278 178.968 176.600 0.150 0.000 0.989 -2 E CA 1.377 57.695 56.400 -0.137 0.000 0.800 -2 E CB -0.188 29.434 29.700 -0.130 0.000 0.746 -2 E HN 0.460 nan 8.360 nan 0.000 0.452 -1 G N 0.472 109.349 108.800 0.128 0.000 2.470 -1 G HA2 -0.231 3.733 3.960 0.006 0.000 0.220 -1 G HA3 -0.231 3.733 3.960 0.006 0.000 0.220 -1 G C 1.450 176.411 174.900 0.103 0.000 1.121 -1 G CA 0.330 45.539 45.100 0.181 0.000 0.766 -1 G HN 0.177 nan 8.290 nan 0.000 0.553 0 R N -0.609 119.921 120.500 0.050 0.000 2.334 0 R HA 0.315 4.659 4.340 0.006 0.000 0.220 0 R C 0.901 177.215 176.300 0.023 0.000 0.917 0 R CA -0.368 55.743 56.100 0.018 0.000 1.073 0 R CB 0.031 30.326 30.300 -0.007 0.000 1.056 0 R HN 0.348 nan 8.270 nan 0.000 0.506 1 M N 0.779 120.420 119.600 0.068 0.000 2.113 1 M HA 0.093 4.577 4.480 0.006 0.000 0.288 1 M C 0.488 176.828 176.300 0.066 0.000 1.225 1 M CA 0.073 55.428 55.300 0.091 0.000 1.148 1 M CB 0.471 33.190 32.600 0.199 0.000 1.388 1 M HN -0.074 nan 8.290 nan 0.000 0.469 2 I N 1.555 122.192 120.570 0.111 0.000 2.587 2 I HA -0.007 4.166 4.170 0.006 0.000 0.284 2 I C 0.019 176.202 176.117 0.110 0.000 1.134 2 I CA 0.711 62.073 61.300 0.103 0.000 1.410 2 I CB -0.135 37.950 38.000 0.142 0.000 1.392 2 I HN 0.519 nan 8.210 nan 0.000 0.545 3 R N 6.959 127.436 120.500 -0.038 0.000 2.621 3 R HA 0.711 5.055 4.340 0.006 0.000 0.292 3 R C -1.169 175.057 176.300 -0.123 0.000 0.969 3 R CA -0.745 55.234 56.100 -0.201 0.000 0.887 3 R CB 2.333 32.354 30.300 -0.465 0.000 1.180 3 R HN 0.508 nan 8.270 nan 0.000 0.450 4 I N 3.831 124.348 120.570 -0.089 0.000 2.418 4 I HA 0.344 4.518 4.170 0.006 0.000 0.287 4 I C -0.783 175.160 176.117 -0.290 0.000 1.008 4 I CA -0.819 60.384 61.300 -0.162 0.000 1.104 4 I CB 1.883 39.828 38.000 -0.092 0.000 1.264 4 I HN 0.345 nan 8.210 nan 0.000 0.438 5 L N 6.788 127.835 121.223 -0.292 0.000 2.334 5 L HA 0.586 4.929 4.340 0.006 0.000 0.275 5 L C -1.527 175.185 176.870 -0.265 0.000 1.036 5 L CA -0.229 54.531 54.840 -0.134 0.000 0.807 5 L CB 1.269 43.335 42.059 0.011 0.000 1.231 5 L HN 0.389 nan 8.230 nan 0.000 0.438 6 Y N 3.987 124.371 120.300 0.141 0.000 2.406 6 Y HA 0.477 5.032 4.550 0.008 0.000 0.340 6 Y C -0.737 175.215 175.900 0.086 0.000 0.975 6 Y CA -0.764 57.380 58.100 0.075 0.000 1.056 6 Y CB 1.688 40.186 38.460 0.062 0.000 1.210 6 Y HN 0.299 nan 8.280 nan 0.000 0.448 7 L N 4.995 126.330 121.223 0.187 0.000 2.265 7 L HA 0.447 4.790 4.340 0.006 0.000 0.288 7 L C -1.033 175.889 176.870 0.087 0.000 1.058 7 L CA -0.618 54.306 54.840 0.141 0.000 0.809 7 L CB 0.478 42.600 42.059 0.106 0.000 1.179 7 L HN 0.398 nan 8.230 nan 0.000 0.429 8 L N 4.385 125.666 121.223 0.097 0.000 2.334 8 L HA 0.588 4.932 4.340 0.006 0.000 0.276 8 L C -0.172 176.687 176.870 -0.019 0.000 1.014 8 L CA -0.382 54.480 54.840 0.036 0.000 0.815 8 L CB 2.087 44.224 42.059 0.130 0.000 1.268 8 L HN 0.205 nan 8.230 nan 0.000 0.428 9 V N 2.220 122.055 119.914 -0.130 0.000 2.495 9 V HA 0.426 4.550 4.120 0.006 0.000 0.298 9 V C 0.008 175.864 176.094 -0.397 0.000 1.031 9 V CA -1.180 60.978 62.300 -0.237 0.000 0.871 9 V CB 1.573 33.293 31.823 -0.171 0.000 0.988 9 V HN 0.784 nan 8.190 nan 0.000 0.432 10 K N 4.600 124.560 120.400 -0.732 0.000 2.276 10 K HA 0.355 4.678 4.320 0.006 0.000 0.259 10 K C -2.641 173.716 176.600 -0.405 0.000 1.001 10 K CA -1.238 54.563 56.287 -0.810 0.000 0.927 10 K CB 0.098 31.882 32.500 -1.194 0.000 0.969 10 K HN 0.319 nan 8.250 nan 0.000 0.490 11 P HA -0.080 nan 4.420 nan 0.000 0.266 11 P C 0.411 177.595 177.300 -0.193 0.000 1.195 11 P CA -0.057 62.922 63.100 -0.201 0.000 0.768 11 P CB 0.691 32.297 31.700 -0.158 0.000 0.838 12 E N 2.175 122.286 120.200 -0.149 0.000 2.136 12 E HA -0.259 4.095 4.350 0.006 0.000 0.202 12 E C 1.312 177.850 176.600 -0.103 0.000 1.019 12 E CA 2.488 58.816 56.400 -0.121 0.000 0.819 12 E CB -0.192 29.456 29.700 -0.085 0.000 0.739 12 E HN 0.525 nan 8.360 nan 0.000 0.458 13 S N -0.853 114.798 115.700 -0.082 0.000 2.558 13 S HA 0.080 4.554 4.470 0.006 0.000 0.217 13 S C 1.158 175.729 174.600 -0.049 0.000 0.975 13 S CA -0.207 57.963 58.200 -0.051 0.000 0.912 13 S CB 0.022 63.209 63.200 -0.022 0.000 0.776 13 S HN 0.179 nan 8.310 nan 0.000 0.526 14 M N 3.247 122.796 119.600 -0.085 0.000 2.318 14 M HA 0.417 4.900 4.480 0.006 0.000 0.347 14 M C -0.018 176.224 176.300 -0.097 0.000 1.175 14 M CA -0.481 54.780 55.300 -0.065 0.000 1.075 14 M CB 1.633 34.187 32.600 -0.076 0.000 1.614 14 M HN 0.340 nan 8.290 nan 0.000 0.456 15 S N 1.917 117.598 115.700 -0.031 0.000 2.585 15 S HA 0.097 4.571 4.470 0.006 0.000 0.273 15 S C 0.640 175.235 174.600 -0.009 0.000 1.339 15 S CA -0.120 58.066 58.200 -0.024 0.000 1.028 15 S CB 0.465 63.693 63.200 0.047 0.000 0.906 15 S HN 0.914 nan 8.310 nan 0.000 0.528 16 H N 0.568 119.676 119.070 0.063 0.000 2.352 16 H HA -0.103 4.456 4.556 0.005 0.000 0.299 16 H C 2.180 177.605 175.328 0.162 0.000 1.097 16 H CA 2.180 58.298 56.048 0.116 0.000 1.311 16 H CB 0.006 29.810 29.762 0.070 0.000 1.377 16 H HN 0.896 nan 8.280 nan 0.000 0.504 17 E N 0.363 120.696 120.200 0.221 0.000 2.058 17 E HA -0.295 4.059 4.350 0.006 0.000 0.194 17 E C 2.175 178.860 176.600 0.140 0.000 0.997 17 E CA 1.382 57.875 56.400 0.155 0.000 0.801 17 E CB 0.086 29.851 29.700 0.109 0.000 0.746 17 E HN 0.328 nan 8.360 nan 0.000 0.450 18 Q N -0.257 119.625 119.800 0.137 0.000 2.123 18 Q HA -0.127 4.216 4.340 0.006 0.000 0.199 18 Q C 1.793 177.874 176.000 0.135 0.000 0.966 18 Q CA 1.305 57.181 55.803 0.122 0.000 0.845 18 Q CB -0.463 28.345 28.738 0.115 0.000 0.907 18 Q HN 0.376 nan 8.270 nan 0.000 0.439 19 F N 0.892 120.859 119.950 0.028 0.000 2.126 19 F HA -0.193 4.339 4.527 0.008 0.000 0.299 19 F C 2.273 178.125 175.800 0.087 0.000 1.096 19 F CA 2.023 60.060 58.000 0.063 0.000 1.255 19 F CB -0.267 38.764 39.000 0.052 0.000 0.997 19 F HN 0.079 nan 8.300 nan 0.000 0.479 20 R N 0.739 121.287 120.500 0.081 0.000 2.083 20 R HA -0.206 4.137 4.340 0.006 0.000 0.237 20 R C 2.264 178.509 176.300 -0.092 0.000 1.137 20 R CA 2.046 58.126 56.100 -0.032 0.000 0.951 20 R CB -0.322 30.023 30.300 0.074 0.000 0.851 20 R HN 0.283 nan 8.270 nan 0.000 0.434 21 K N -0.066 120.316 120.400 -0.031 0.000 2.063 21 K HA -0.143 4.181 4.320 0.006 0.000 0.208 21 K C 2.006 178.551 176.600 -0.091 0.000 1.048 21 K CA 1.573 57.844 56.287 -0.026 0.000 0.928 21 K CB -0.018 32.500 32.500 0.029 0.000 0.713 21 K HN 0.228 nan 8.250 nan 0.000 0.442 22 E N 0.355 120.446 120.200 -0.182 0.000 2.208 22 E HA -0.114 4.240 4.350 0.006 0.000 0.193 22 E C 2.142 178.292 176.600 -0.749 0.000 0.988 22 E CA 0.608 56.792 56.400 -0.360 0.000 0.828 22 E CB -0.429 29.009 29.700 -0.436 0.000 0.763 22 E HN 0.302 nan 8.360 nan 0.000 0.478 23 C N 0.455 119.362 119.300 -0.654 0.000 2.432 23 C HA -0.089 4.375 4.460 0.006 0.000 0.277 23 C C 2.848 177.810 174.990 -0.047 0.000 1.249 23 C CA 0.505 59.301 59.018 -0.370 0.000 1.725 23 C CB -0.888 26.692 27.740 -0.267 0.000 2.028 23 C HN 0.195 nan 8.230 nan 0.000 0.477 24 V N 0.432 120.321 119.914 -0.042 0.000 2.343 24 V HA -0.190 3.933 4.120 0.006 0.000 0.247 24 V C 2.420 178.591 176.094 0.129 0.000 1.051 24 V CA 1.989 64.332 62.300 0.072 0.000 1.036 24 V CB -0.692 31.145 31.823 0.024 0.000 0.654 24 V HN 0.460 nan 8.190 nan 0.000 0.451 25 V N -0.439 119.488 119.914 0.023 0.000 2.287 25 V HA -0.337 3.786 4.120 0.006 0.000 0.248 25 V C 2.405 178.518 176.094 0.031 0.000 1.053 25 V CA 2.581 64.863 62.300 -0.030 0.000 1.027 25 V CB -0.848 30.890 31.823 -0.142 0.000 0.646 25 V HN 0.634 nan 8.190 nan 0.000 0.447 26 H N -0.995 118.083 119.070 0.013 0.000 2.353 26 H HA -0.197 4.361 4.556 0.003 0.000 0.300 26 H C 1.897 177.540 175.328 0.524 0.000 1.090 26 H CA 2.170 58.403 56.048 0.308 0.000 1.327 26 H CB -0.329 29.607 29.762 0.289 0.000 1.383 26 H HN 0.418 nan 8.280 nan 0.000 0.508 27 F N 1.173 121.379 119.950 0.427 0.000 2.095 27 F HA -0.232 4.296 4.527 0.001 0.000 0.298 27 F C 2.331 178.230 175.800 0.165 0.000 1.104 27 F CA 1.751 59.993 58.000 0.403 0.000 1.232 27 F CB -0.310 38.861 39.000 0.286 0.000 0.987 27 F HN 0.211 nan 8.300 nan 0.000 0.475 28 Q N -0.347 119.523 119.800 0.118 0.000 2.124 28 Q HA -0.223 4.120 4.340 0.006 0.000 0.202 28 Q C 2.226 178.111 176.000 -0.193 0.000 0.977 28 Q CA 1.979 57.744 55.803 -0.063 0.000 0.850 28 Q CB -0.284 28.471 28.738 0.030 0.000 0.901 28 Q HN 0.499 nan 8.270 nan 0.000 0.429 29 M N 0.251 119.758 119.600 -0.154 0.000 2.374 29 M HA -0.110 4.374 4.480 0.006 0.000 0.264 29 M C 2.215 178.158 176.300 -0.596 0.000 1.067 29 M CA 1.199 56.345 55.300 -0.256 0.000 1.103 29 M CB -0.106 32.453 32.600 -0.068 0.000 1.402 29 M HN 0.199 nan 8.290 nan 0.000 0.444 30 S N 0.442 115.739 115.700 -0.671 0.000 2.453 30 S HA 0.126 4.599 4.470 0.006 0.000 0.231 30 S C 1.094 175.316 174.600 -0.629 0.000 1.005 30 S CA 0.181 57.811 58.200 -0.950 0.000 0.949 30 S CB -0.493 62.299 63.200 -0.680 0.000 0.774 30 S HN 0.359 nan 8.310 nan 0.000 0.510 31 A N 1.060 123.583 122.820 -0.494 0.000 2.522 31 A HA 0.504 4.827 4.320 0.006 0.000 0.256 31 A C 1.501 178.916 177.584 -0.281 0.000 1.086 31 A CA 0.217 52.042 52.037 -0.353 0.000 0.763 31 A CB -1.225 17.607 19.000 -0.280 0.000 1.024 31 A HN 1.623 nan 8.150 nan 0.000 0.502 32 G N 1.357 110.021 108.800 -0.226 0.000 2.159 32 G HA2 -0.218 3.745 3.960 0.006 0.000 0.256 32 G HA3 -0.218 3.745 3.960 0.006 0.000 0.256 32 G C 0.283 175.080 174.900 -0.171 0.000 0.977 32 G CA 0.546 45.547 45.100 -0.166 0.000 0.652 32 G HN 1.388 nan 8.290 nan 0.000 0.531 33 M N 1.867 121.318 119.600 -0.248 0.000 2.269 33 M HA 0.463 4.947 4.480 0.006 0.000 0.350 33 M C -1.938 174.331 176.300 -0.052 0.000 1.429 33 M CA -2.133 53.030 55.300 -0.227 0.000 1.063 33 M CB 0.128 32.478 32.600 -0.416 0.000 1.841 33 M HN -0.007 nan 8.290 nan 0.000 0.455 34 P HA 0.227 nan 4.420 nan 0.000 0.264 34 P C 0.567 177.974 177.300 0.178 0.000 1.193 34 P CA 1.047 64.182 63.100 0.058 0.000 0.763 34 P CB 0.562 32.279 31.700 0.027 0.000 0.810 35 G N 1.964 110.866 108.800 0.169 0.000 2.212 35 G HA2 -0.276 3.687 3.960 0.006 0.000 0.266 35 G HA3 -0.276 3.687 3.960 0.006 0.000 0.266 35 G C -0.111 174.978 174.900 0.315 0.000 0.978 35 G CA -0.073 45.181 45.100 0.256 0.000 0.632 35 G HN 0.570 nan 8.290 nan 0.000 0.537 36 L N 0.784 122.115 121.223 0.180 0.000 2.265 36 L HA 0.753 5.096 4.340 0.006 0.000 0.288 36 L C 1.365 178.250 176.870 0.026 0.000 1.058 36 L CA -0.089 54.756 54.840 0.007 0.000 0.809 36 L CB 1.098 43.094 42.059 -0.104 0.000 1.179 36 L HN 0.287 nan 8.230 nan 0.000 0.429 37 H N 4.283 123.330 119.070 -0.037 0.000 2.415 37 H HA 0.234 4.794 4.556 0.007 0.000 0.297 37 H C -0.012 175.298 175.328 -0.029 0.000 1.048 37 H CA 1.370 57.425 56.048 0.011 0.000 1.365 37 H CB 0.390 30.195 29.762 0.072 0.000 1.421 37 H HN 0.591 nan 8.280 nan 0.000 0.533 38 K N -0.812 119.493 120.400 -0.159 0.000 2.562 38 K HA 0.227 4.550 4.320 0.006 0.000 0.267 38 K C -2.245 174.487 176.600 0.219 0.000 0.938 38 K CA -0.958 55.197 56.287 -0.220 0.000 0.840 38 K CB 1.489 33.583 32.500 -0.677 0.000 1.390 38 K HN 0.069 nan 8.250 nan 0.000 0.428 39 Y N 1.608 121.971 120.300 0.106 0.000 2.477 39 Y HA 0.474 5.027 4.550 0.004 0.000 0.347 39 Y C -1.405 174.779 175.900 0.473 0.000 0.981 39 Y CA -0.639 57.682 58.100 0.368 0.000 1.033 39 Y CB 2.076 40.735 38.460 0.330 0.000 1.245 39 Y HN 0.743 nan 8.280 nan 0.000 0.455 40 E N 3.945 124.081 120.200 -0.107 0.000 2.317 40 E HA 0.702 5.056 4.350 0.006 0.000 0.270 40 E C -2.192 174.149 176.600 -0.432 0.000 0.885 40 E CA -0.955 55.378 56.400 -0.111 0.000 0.760 40 E CB 2.456 32.247 29.700 0.153 0.000 1.227 40 E HN 0.551 nan 8.360 nan 0.000 0.434 41 V N 3.966 123.756 119.914 -0.207 0.000 2.808 41 V HA 0.655 4.778 4.120 0.006 0.000 0.308 41 V C -1.602 174.481 176.094 -0.018 0.000 1.099 41 V CA -0.427 61.836 62.300 -0.062 0.000 0.920 41 V CB 1.835 33.728 31.823 0.116 0.000 1.014 41 V HN 0.742 nan 8.190 nan 0.000 0.425 42 R N 5.231 125.754 120.500 0.038 0.000 2.725 42 R HA 0.631 4.975 4.340 0.006 0.000 0.277 42 R C -1.305 175.048 176.300 0.089 0.000 0.987 42 R CA -0.835 55.288 56.100 0.039 0.000 0.901 42 R CB 2.387 32.711 30.300 0.040 0.000 1.207 42 R HN 0.632 nan 8.270 nan 0.000 0.463 43 L N 1.716 122.990 121.223 0.086 0.000 2.418 43 L HA 0.305 4.649 4.340 0.006 0.000 0.265 43 L C 0.022 176.960 176.870 0.113 0.000 1.143 43 L CA -0.823 54.100 54.840 0.138 0.000 0.809 43 L CB 1.171 43.307 42.059 0.128 0.000 1.124 43 L HN 0.292 nan 8.230 nan 0.000 0.456 44 V N 2.614 122.605 119.914 0.129 0.000 2.405 44 V HA 0.097 4.221 4.120 0.006 0.000 0.264 44 V C 0.937 177.068 176.094 0.060 0.000 1.048 44 V CA 0.354 62.708 62.300 0.089 0.000 0.966 44 V CB 0.744 32.621 31.823 0.090 0.000 1.015 44 V HN 0.996 nan 8.190 nan 0.000 0.477 45 A N 4.163 127.009 122.820 0.043 0.000 2.115 45 A HA 0.625 4.948 4.320 0.006 0.000 0.211 45 A C 1.079 178.670 177.584 0.011 0.000 1.169 45 A CA 0.721 52.770 52.037 0.021 0.000 0.787 45 A CB 0.276 19.288 19.000 0.020 0.000 0.858 45 A HN 0.933 nan 8.150 nan 0.000 0.474 46 G N -0.568 108.244 108.800 0.020 0.000 2.706 46 G HA2 0.482 4.446 3.960 0.006 0.000 0.297 46 G HA3 0.482 4.446 3.960 0.006 0.000 0.297 46 G C -1.438 173.481 174.900 0.031 0.000 1.403 46 G CA -0.536 44.574 45.100 0.016 0.000 0.954 46 G HN 0.044 nan 8.290 nan 0.000 0.500 47 N N 2.328 121.044 118.700 0.027 0.000 2.844 47 N HA 0.249 4.992 4.740 0.006 0.000 0.268 47 N C -2.485 173.041 175.510 0.026 0.000 1.574 47 N CA -0.651 52.431 53.050 0.053 0.000 0.838 47 N CB 1.987 40.511 38.487 0.061 0.000 1.177 47 N HN 0.387 nan 8.380 nan 0.000 0.495 48 P HA 0.114 nan 4.420 nan 0.000 0.271 48 P C 0.745 178.012 177.300 -0.056 0.000 1.216 48 P CA 0.035 63.124 63.100 -0.018 0.000 0.776 48 P CB 0.978 32.682 31.700 0.005 0.000 0.881 49 T N -3.541 110.896 114.554 -0.195 0.000 3.040 49 T HA 0.007 4.360 4.350 0.006 0.000 0.266 49 T C 0.402 174.951 174.700 -0.251 0.000 1.005 49 T CA -0.315 61.519 62.100 -0.445 0.000 0.906 49 T CB -0.328 68.099 68.868 -0.734 0.000 1.082 49 T HN 0.421 nan 8.240 nan 0.000 0.531 50 D N 3.259 123.569 120.400 -0.149 0.000 2.801 50 D HA 0.081 4.725 4.640 0.006 0.000 0.232 50 D C 0.307 176.517 176.300 -0.149 0.000 1.128 50 D CA -0.285 53.630 54.000 -0.143 0.000 1.003 50 D CB -0.376 40.349 40.800 -0.125 0.000 1.110 50 D HN 0.457 nan 8.370 nan 0.000 0.477 51 T N -2.626 111.875 114.554 -0.088 0.000 2.913 51 T HA 0.153 4.506 4.350 0.006 0.000 0.287 51 T C 0.925 175.555 174.700 -0.116 0.000 1.008 51 T CA -0.665 61.415 62.100 -0.033 0.000 1.067 51 T CB 1.335 70.261 68.868 0.096 0.000 0.996 51 T HN 0.237 nan 8.240 nan 0.000 0.513 52 H N 0.140 119.229 119.070 0.031 0.000 2.533 52 H HA 0.387 4.946 4.556 0.006 0.000 0.271 52 H C 0.193 175.535 175.328 0.023 0.000 1.000 52 H CA 0.181 56.242 56.048 0.021 0.000 1.149 52 H CB 0.153 29.923 29.762 0.014 0.000 1.375 52 H HN 0.294 nan 8.280 nan 0.000 0.582 53 V N 0.397 120.370 119.914 0.099 0.000 3.160 53 V HA 0.230 4.354 4.120 0.006 0.000 0.310 53 V C -2.238 173.894 176.094 0.063 0.000 1.181 53 V CA -2.206 60.135 62.300 0.069 0.000 1.047 53 V CB 2.207 34.063 31.823 0.055 0.000 1.068 53 V HN -0.056 nan 8.190 nan 0.000 0.441 54 P HA -0.019 nan 4.420 nan 0.000 0.256 54 P C -0.892 176.455 177.300 0.078 0.000 1.173 54 P CA 0.388 63.524 63.100 0.061 0.000 0.768 54 P CB -0.264 31.456 31.700 0.033 0.000 0.758 55 Y N 5.046 125.339 120.300 -0.011 0.000 2.712 55 Y HA 0.147 4.701 4.550 0.005 0.000 0.333 55 Y C -0.183 175.714 175.900 -0.005 0.000 1.225 55 Y CA -0.198 57.895 58.100 -0.010 0.000 1.499 55 Y CB 0.275 38.725 38.460 -0.016 0.000 1.288 55 Y HN 0.245 nan 8.280 nan 0.000 0.575 56 L N 7.224 128.049 121.223 -0.664 0.000 2.280 56 L HA 0.329 4.672 4.340 0.006 0.000 0.287 56 L C -1.109 175.275 176.870 -0.810 0.000 1.023 56 L CA -0.400 54.126 54.840 -0.522 0.000 0.819 56 L CB 0.711 42.596 42.059 -0.290 0.000 1.212 56 L HN 0.699 nan 8.230 nan 0.000 0.420 57 D N 3.403 123.516 120.400 -0.479 0.000 2.295 57 D HA 0.209 4.852 4.640 0.006 0.000 0.248 57 D C 0.587 176.813 176.300 -0.124 0.000 1.154 57 D CA -0.043 53.811 54.000 -0.243 0.000 0.857 57 D CB 1.419 42.234 40.800 0.025 0.000 1.117 57 D HN 0.392 nan 8.370 nan 0.000 0.468 58 V N 1.716 121.579 119.914 -0.085 0.000 3.276 58 V HA 0.577 4.700 4.120 0.006 0.000 0.319 58 V C 1.016 177.108 176.094 -0.004 0.000 1.427 58 V CA 0.379 62.658 62.300 -0.034 0.000 1.102 58 V CB -0.410 31.402 31.823 -0.017 0.000 1.020 58 V HN 0.734 nan 8.190 nan 0.000 0.456 59 G N 1.286 110.093 108.800 0.013 0.000 2.645 59 G HA2 -0.276 3.687 3.960 0.006 0.000 0.239 59 G HA3 -0.276 3.687 3.960 0.006 0.000 0.239 59 G C -0.182 174.735 174.900 0.028 0.000 1.331 59 G CA 0.103 45.216 45.100 0.021 0.000 0.890 59 G HN 0.772 nan 8.290 nan 0.000 0.572 60 R N 0.054 120.564 120.500 0.016 0.000 2.216 60 R HA 0.465 4.809 4.340 0.006 0.000 0.332 60 R C -0.162 176.140 176.300 0.003 0.000 1.056 60 R CA -0.634 55.477 56.100 0.018 0.000 0.901 60 R CB 0.010 30.319 30.300 0.015 0.000 1.039 60 R HN 0.389 nan 8.270 nan 0.000 0.456 61 I N 4.258 124.842 120.570 0.024 0.000 2.404 61 I HA 0.147 4.320 4.170 0.006 0.000 0.293 61 I C 0.452 176.596 176.117 0.045 0.000 0.992 61 I CA -0.433 60.883 61.300 0.026 0.000 1.149 61 I CB 1.763 39.797 38.000 0.056 0.000 1.315 61 I HN 0.645 nan 8.210 nan 0.000 0.446 62 D N 3.991 124.407 120.400 0.026 0.000 2.338 62 D HA 0.292 4.935 4.640 0.006 0.000 0.208 62 D C 0.609 177.080 176.300 0.285 0.000 0.997 62 D CA 0.684 54.732 54.000 0.080 0.000 0.880 62 D CB 1.347 42.007 40.800 -0.234 0.000 0.980 62 D HN 0.620 nan 8.370 nan 0.000 0.509 63 A N 0.204 123.202 122.820 0.297 0.000 2.602 63 A HA 0.586 4.910 4.320 0.006 0.000 0.290 63 A C -1.746 175.971 177.584 0.222 0.000 1.114 63 A CA -0.555 51.668 52.037 0.310 0.000 0.683 63 A CB 1.520 20.779 19.000 0.431 0.000 1.281 63 A HN -0.064 nan 8.150 nan 0.000 0.416 64 I N 1.261 121.943 120.570 0.187 0.000 2.418 64 I HA 0.568 4.741 4.170 0.006 0.000 0.287 64 I C 0.570 176.793 176.117 0.178 0.000 1.008 64 I CA -0.240 61.165 61.300 0.175 0.000 1.104 64 I CB 0.861 38.942 38.000 0.135 0.000 1.264 64 I HN 0.843 nan 8.210 nan 0.000 0.438 65 G N 4.303 113.251 108.800 0.246 0.000 2.473 65 G HA2 0.696 4.659 3.960 0.006 0.000 0.321 65 G HA3 0.696 4.659 3.960 0.006 0.000 0.321 65 G C -1.213 173.894 174.900 0.346 0.000 1.200 65 G CA -0.358 44.896 45.100 0.258 0.000 0.963 65 G HN 0.593 nan 8.290 nan 0.000 0.483 66 E N -0.415 119.948 120.200 0.272 0.000 2.335 66 E HA 0.451 4.804 4.350 0.006 0.000 0.280 66 E C -1.490 175.352 176.600 0.403 0.000 0.918 66 E CA -0.644 55.894 56.400 0.230 0.000 0.765 66 E CB 1.907 31.567 29.700 -0.068 0.000 1.218 66 E HN 0.537 nan 8.360 nan 0.000 0.425 67 C N 4.204 123.701 119.300 0.329 0.000 2.417 67 C HA 0.556 5.019 4.460 0.006 0.000 0.324 67 C C -0.813 174.148 174.990 -0.049 0.000 1.240 67 C CA -0.570 58.634 59.018 0.310 0.000 1.632 67 C CB 0.490 28.394 27.740 0.273 0.000 2.241 67 C HN 0.623 nan 8.230 nan 0.000 0.499 68 W N 2.311 123.434 121.300 -0.294 0.000 2.475 68 W HA 0.567 5.230 4.660 0.005 0.000 0.317 68 W C -1.242 174.987 176.519 -0.484 0.000 1.046 68 W CA -0.370 56.854 57.345 -0.201 0.000 1.215 68 W CB 1.427 30.932 29.460 0.075 0.000 1.335 68 W HN 0.529 nan 8.180 nan 0.000 0.471 69 F N 0.897 121.039 119.950 0.319 0.000 2.507 69 F HA 0.375 4.905 4.527 0.005 0.000 0.325 69 F C 0.941 176.846 175.800 0.174 0.000 1.116 69 F CA -0.780 57.362 58.000 0.237 0.000 0.930 69 F CB 1.462 40.594 39.000 0.221 0.000 1.146 69 F HN 0.453 nan 8.300 nan 0.000 0.447 70 A N 1.676 124.673 122.820 0.295 0.000 2.066 70 A HA 0.263 4.586 4.320 0.006 0.000 0.218 70 A C 0.648 178.305 177.584 0.121 0.000 1.157 70 A CA 1.254 53.367 52.037 0.127 0.000 0.670 70 A CB -0.356 18.672 19.000 0.046 0.000 0.804 70 A HN 0.759 nan 8.150 nan 0.000 0.453 71 S N -2.741 113.065 115.700 0.178 0.000 2.595 71 S HA 0.408 4.881 4.470 0.006 0.000 0.270 71 S C -0.039 174.652 174.600 0.151 0.000 1.145 71 S CA -0.135 58.141 58.200 0.126 0.000 0.825 71 S CB 0.635 63.890 63.200 0.092 0.000 1.107 71 S HN 0.031 nan 8.310 nan 0.000 0.461 72 E N 1.158 121.419 120.200 0.101 0.000 2.097 72 E HA -0.142 4.212 4.350 0.006 0.000 0.196 72 E C 1.456 178.139 176.600 0.138 0.000 1.000 72 E CA 2.143 58.604 56.400 0.101 0.000 0.804 72 E CB -0.253 29.483 29.700 0.060 0.000 0.740 72 E HN 0.747 nan 8.360 nan 0.000 0.454 73 E N 0.167 120.433 120.200 0.109 0.000 2.106 73 E HA -0.130 4.223 4.350 0.006 0.000 0.192 73 E C 2.022 178.693 176.600 0.118 0.000 0.984 73 E CA 0.841 57.298 56.400 0.096 0.000 0.806 73 E CB -0.010 29.733 29.700 0.072 0.000 0.750 73 E HN 0.181 nan 8.360 nan 0.000 0.458 74 Q N -0.581 119.314 119.800 0.158 0.000 2.119 74 Q HA -0.157 4.187 4.340 0.006 0.000 0.201 74 Q C 2.039 178.179 176.000 0.232 0.000 0.972 74 Q CA 1.084 57.008 55.803 0.202 0.000 0.847 74 Q CB -0.439 28.447 28.738 0.246 0.000 0.903 74 Q HN 0.434 nan 8.270 nan 0.000 0.433 75 Y N 1.899 122.227 120.300 0.046 0.000 2.165 75 Y HA -0.304 4.249 4.550 0.006 0.000 0.286 75 Y C 2.501 178.388 175.900 -0.021 0.000 1.155 75 Y CA 2.136 60.118 58.100 -0.196 0.000 1.164 75 Y CB -0.034 38.199 38.460 -0.378 0.000 0.978 75 Y HN 0.087 nan 8.280 nan 0.000 0.513 76 Q N -0.136 119.670 119.800 0.010 0.000 2.119 76 Q HA -0.111 4.232 4.340 0.006 0.000 0.201 76 Q C 2.234 178.199 176.000 -0.058 0.000 0.972 76 Q CA 1.875 57.643 55.803 -0.057 0.000 0.847 76 Q CB -0.617 28.137 28.738 0.028 0.000 0.903 76 Q HN 0.411 nan 8.270 nan 0.000 0.433 77 V N 0.374 120.297 119.914 0.014 0.000 2.282 77 V HA -0.301 3.822 4.120 0.006 0.000 0.249 77 V C 2.004 178.112 176.094 0.024 0.000 1.057 77 V CA 2.216 64.533 62.300 0.028 0.000 1.032 77 V CB -0.881 30.986 31.823 0.074 0.000 0.645 77 V HN 0.527 nan 8.190 nan 0.000 0.447 78 Y N -0.239 120.006 120.300 -0.092 0.000 2.128 78 Y HA -0.285 4.268 4.550 0.004 0.000 0.284 78 Y C 2.510 178.274 175.900 -0.226 0.000 1.154 78 Y CA 2.022 60.060 58.100 -0.103 0.000 1.149 78 Y CB -0.263 38.200 38.460 0.005 0.000 0.976 78 Y HN 0.117 nan 8.280 nan 0.000 0.505 79 M N 0.703 120.075 119.600 -0.379 0.000 2.213 79 M HA -0.177 4.307 4.480 0.006 0.000 0.263 79 M C 1.889 177.987 176.300 -0.336 0.000 1.062 79 M CA 1.996 57.006 55.300 -0.484 0.000 1.105 79 M CB -1.289 31.045 32.600 -0.443 0.000 1.385 79 M HN 0.661 nan 8.290 nan 0.000 0.417 80 E N -1.048 119.020 120.200 -0.220 0.000 2.465 80 E HA 0.069 4.423 4.350 0.006 0.000 0.191 80 E C 0.110 176.622 176.600 -0.146 0.000 1.053 80 E CA -0.098 56.210 56.400 -0.154 0.000 0.869 80 E CB 0.164 29.807 29.700 -0.095 0.000 0.977 80 E HN 0.111 nan 8.360 nan 0.000 0.483 81 S N 0.696 116.283 115.700 -0.189 0.000 2.523 81 S HA 0.034 4.507 4.470 0.006 0.000 0.275 81 S C 0.497 174.997 174.600 -0.167 0.000 1.281 81 S CA -0.603 57.504 58.200 -0.155 0.000 1.050 81 S CB 1.033 64.148 63.200 -0.143 0.000 0.937 81 S HN 0.151 nan 8.310 nan 0.000 0.492 82 D N 4.493 124.827 120.400 -0.109 0.000 2.144 82 D HA -0.100 4.544 4.640 0.006 0.000 0.199 82 D C 1.733 177.987 176.300 -0.077 0.000 0.984 82 D CA 1.301 55.250 54.000 -0.086 0.000 0.834 82 D CB -0.149 40.617 40.800 -0.055 0.000 0.955 82 D HN 0.659 nan 8.370 nan 0.000 0.465 83 I N 0.583 121.105 120.570 -0.079 0.000 2.208 83 I HA -0.255 3.918 4.170 0.006 0.000 0.245 83 I C 2.616 178.698 176.117 -0.058 0.000 1.097 83 I CA 0.925 62.184 61.300 -0.068 0.000 1.363 83 I CB -0.219 37.729 38.000 -0.087 0.000 1.051 83 I HN -0.043 nan 8.210 nan 0.000 0.413 84 R N 1.673 122.089 120.500 -0.140 0.000 2.096 84 R HA -0.192 4.151 4.340 0.006 0.000 0.235 84 R C 2.207 178.377 176.300 -0.216 0.000 1.127 84 R CA 1.559 57.533 56.100 -0.210 0.000 0.968 84 R CB -0.045 29.873 30.300 -0.636 0.000 0.861 84 R HN 0.290 nan 8.270 nan 0.000 0.440 85 K N 0.065 120.337 120.400 -0.212 0.000 2.097 85 K HA -0.088 4.236 4.320 0.006 0.000 0.206 85 K C 2.086 178.744 176.600 0.097 0.000 1.049 85 K CA 1.458 57.687 56.287 -0.097 0.000 0.933 85 K CB -0.163 32.282 32.500 -0.091 0.000 0.717 85 K HN 0.222 nan 8.250 nan 0.000 0.442 86 A N 0.643 123.526 122.820 0.104 0.000 1.902 86 A HA -0.197 4.127 4.320 0.006 0.000 0.217 86 A C 1.900 179.686 177.584 0.338 0.000 1.181 86 A CA 1.298 53.438 52.037 0.172 0.000 0.623 86 A CB -0.824 18.240 19.000 0.107 0.000 0.818 86 A HN 0.547 nan 8.150 nan 0.000 0.443 87 W N -0.172 121.217 121.300 0.149 0.000 2.358 87 W HA -0.111 4.549 4.660 -0.000 0.000 0.303 87 W C 1.634 178.487 176.519 0.557 0.000 1.208 87 W CA 1.281 58.788 57.345 0.271 0.000 1.274 87 W CB -0.639 28.921 29.460 0.167 0.000 1.138 87 W HN 0.315 nan 8.180 nan 0.000 0.515 88 F N 1.064 121.151 119.950 0.228 0.000 2.234 88 F HA -0.151 4.378 4.527 0.003 0.000 0.299 88 F C 2.377 178.225 175.800 0.080 0.000 1.087 88 F CA 1.456 59.495 58.000 0.066 0.000 1.340 88 F CB -1.145 37.869 39.000 0.023 0.000 1.031 88 F HN -0.144 nan 8.300 nan 0.000 0.500 89 E N -0.736 119.655 120.200 0.319 0.000 2.077 89 E HA -0.242 4.111 4.350 0.006 0.000 0.193 89 E C 2.309 179.060 176.600 0.252 0.000 0.989 89 E CA 1.219 57.753 56.400 0.223 0.000 0.800 89 E CB -0.840 28.975 29.700 0.192 0.000 0.746 89 E HN 0.524 nan 8.360 nan 0.000 0.452 90 H N 0.187 119.424 119.070 0.278 0.000 2.353 90 H HA -0.089 4.472 4.556 0.008 0.000 0.300 90 H C 2.023 177.570 175.328 0.365 0.000 1.090 90 H CA 1.640 57.905 56.048 0.362 0.000 1.327 90 H CB -0.113 29.910 29.762 0.434 0.000 1.383 90 H HN 0.197 nan 8.280 nan 0.000 0.508 91 G N 1.017 109.859 108.800 0.069 0.000 2.505 91 G HA2 -0.307 3.657 3.960 0.006 0.000 0.220 91 G HA3 -0.307 3.657 3.960 0.006 0.000 0.220 91 G C 1.850 176.517 174.900 -0.388 0.000 1.145 91 G CA 1.005 45.874 45.100 -0.385 0.000 0.761 91 G HN 0.390 nan 8.290 nan 0.000 0.571 92 K N -0.861 119.443 120.400 -0.161 0.000 2.209 92 K HA -0.083 4.241 4.320 0.006 0.000 0.204 92 K C 2.159 178.731 176.600 -0.047 0.000 1.048 92 K CA 1.109 57.328 56.287 -0.113 0.000 0.940 92 K CB -0.250 32.241 32.500 -0.014 0.000 0.729 92 K HN 0.478 nan 8.250 nan 0.000 0.451 93 Y N 0.783 121.021 120.300 -0.103 0.000 2.184 93 Y HA -0.188 4.365 4.550 0.005 0.000 0.290 93 Y C 1.589 177.478 175.900 -0.019 0.000 1.129 93 Y CA 1.234 59.310 58.100 -0.040 0.000 1.144 93 Y CB -0.205 38.261 38.460 0.010 0.000 0.995 93 Y HN 0.094 nan 8.280 nan 0.000 0.513 94 F N -0.741 118.885 119.950 -0.541 0.000 2.678 94 F HA 0.451 4.986 4.527 0.014 0.000 0.305 94 F C -0.459 175.229 175.800 -0.186 0.000 1.090 94 F CA -0.630 57.052 58.000 -0.530 0.000 1.272 94 F CB -0.196 38.471 39.000 -0.554 0.000 1.060 94 F HN -0.209 nan 8.300 nan 0.000 0.576 95 I N 1.653 121.738 120.570 -0.809 0.000 2.355 95 I HA 0.382 4.555 4.170 0.006 0.000 0.288 95 I C 1.265 177.158 176.117 -0.374 0.000 0.999 95 I CA -0.680 60.230 61.300 -0.650 0.000 1.163 95 I CB 1.557 39.066 38.000 -0.819 0.000 1.316 95 I HN 0.238 nan 8.210 nan 0.000 0.454 96 G N 5.177 113.805 108.800 -0.286 0.000 2.395 96 G HA2 0.045 4.008 3.960 0.006 0.000 0.214 96 G HA3 0.045 4.008 3.960 0.006 0.000 0.214 96 G C 0.457 175.246 174.900 -0.185 0.000 1.177 96 G CA 0.501 45.473 45.100 -0.214 0.000 0.794 96 G HN 0.604 nan 8.290 nan 0.000 0.532 97 Q N -1.160 118.526 119.800 -0.190 0.000 2.418 97 Q HA 0.692 5.035 4.340 0.006 0.000 0.282 97 Q C -1.586 174.326 176.000 -0.147 0.000 1.044 97 Q CA -0.674 55.039 55.803 -0.150 0.000 0.813 97 Q CB 3.017 31.683 28.738 -0.120 0.000 1.428 97 Q HN 0.228 nan 8.270 nan 0.000 0.402 98 L N 0.455 121.605 121.223 -0.121 0.000 2.549 98 L HA 0.704 5.047 4.340 0.006 0.000 0.259 98 L C -2.183 174.642 176.870 -0.075 0.000 0.934 98 L CA -0.777 54.009 54.840 -0.090 0.000 0.865 98 L CB 2.098 44.084 42.059 -0.121 0.000 1.352 98 L HN 0.525 nan 8.230 nan 0.000 0.410 99 K N 5.757 126.104 120.400 -0.087 0.000 2.425 99 K HA 0.692 5.016 4.320 0.006 0.000 0.259 99 K C -2.820 173.570 176.600 -0.349 0.000 0.978 99 K CA -2.098 54.042 56.287 -0.246 0.000 0.883 99 K CB 1.683 33.977 32.500 -0.343 0.000 1.110 99 K HN 0.321 nan 8.250 nan 0.000 0.436 100 P HA 0.383 nan 4.420 nan 0.000 0.292 100 P C -1.195 175.736 177.300 -0.614 0.000 1.283 100 P CA -0.423 62.401 63.100 -0.460 0.000 0.835 100 P CB 0.637 32.214 31.700 -0.205 0.000 1.017 101 F N 0.593 120.385 119.950 -0.263 0.000 2.507 101 F HA 0.300 4.831 4.527 0.005 0.000 0.328 101 F C -0.102 175.573 175.800 -0.207 0.000 1.136 101 F CA -1.018 56.874 58.000 -0.180 0.000 0.930 101 F CB 1.490 40.403 39.000 -0.146 0.000 1.166 101 F HN -0.071 nan 8.300 nan 0.000 0.436 102 V N 2.907 122.835 119.914 0.025 0.000 2.432 102 V HA 0.357 4.480 4.120 0.006 0.000 0.271 102 V C 0.364 176.446 176.094 -0.020 0.000 1.046 102 V CA -0.505 61.777 62.300 -0.031 0.000 0.945 102 V CB 0.884 32.678 31.823 -0.049 0.000 0.992 102 V HN 0.883 nan 8.190 nan 0.000 0.471 103 T N 1.835 116.354 114.554 -0.058 0.000 2.936 103 T HA 0.702 5.056 4.350 0.006 0.000 0.282 103 T C -0.522 174.139 174.700 -0.065 0.000 1.003 103 T CA -0.766 61.291 62.100 -0.072 0.000 1.005 103 T CB 2.255 71.058 68.868 -0.108 0.000 1.097 103 T HN 0.776 nan 8.240 nan 0.000 0.532 104 E N 0.893 121.058 120.200 -0.059 0.000 2.292 104 E HA 0.260 4.614 4.350 0.006 0.000 0.272 104 E C -0.516 176.059 176.600 -0.042 0.000 0.881 104 E CA -0.830 55.543 56.400 -0.045 0.000 0.754 104 E CB 1.545 31.223 29.700 -0.036 0.000 1.201 104 E HN 0.808 nan 8.360 nan 0.000 0.425 105 E N 5.046 125.227 120.200 -0.032 0.000 2.392 105 E HA 0.213 4.567 4.350 0.006 0.000 0.259 105 E C -0.565 176.022 176.600 -0.021 0.000 1.108 105 E CA -0.266 56.120 56.400 -0.024 0.000 0.916 105 E CB 1.174 30.866 29.700 -0.013 0.000 0.989 105 E HN 0.431 nan 8.360 nan 0.000 0.432 106 L N 0.935 122.147 121.223 -0.018 0.000 2.260 106 L HA 0.364 4.708 4.340 0.006 0.000 0.265 106 L C 0.664 177.528 176.870 -0.009 0.000 1.015 106 L CA -1.551 53.280 54.840 -0.015 0.000 0.826 106 L CB 1.417 43.465 42.059 -0.018 0.000 1.373 106 L HN 0.371 nan 8.230 nan 0.000 0.450 107 V N 0.000 119.909 119.914 -0.008 0.000 2.409 107 V HA 0.000 4.123 4.120 0.006 0.000 0.244 107 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 107 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 107 V HN 0.000 nan 8.190 nan 0.000 0.556