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 3hfk_1_A DATA FIRST_RESID -7 DATA SEQUENCE QFEKIEGRMI RILYLLVKPE SMSHEQFRKE CVVHFQMSAG MPGLHKYEVR DATA SEQUENCE LVAGNPTDTA 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 0.000 176.055 176.000 0.092 0.000 1.003 -7 Q CA 0.000 55.848 55.803 0.075 0.000 1.022 -7 Q CB 0.000 28.779 28.738 0.067 0.000 1.108 -6 F N 2.947 122.903 119.950 0.011 0.000 2.095 -6 F HA -0.106 4.419 4.527 -0.003 0.000 0.298 -6 F C 1.958 177.769 175.800 0.018 0.000 1.104 -6 F CA 2.383 60.389 58.000 0.010 0.000 1.232 -6 F CB 0.237 39.243 39.000 0.010 0.000 0.987 -6 F HN 0.167 nan 8.300 nan 0.000 0.475 -5 E N -0.130 120.203 120.200 0.222 0.000 2.160 -5 E HA -0.279 4.069 4.350 -0.003 0.000 0.195 -5 E C 2.132 178.760 176.600 0.047 0.000 0.991 -5 E CA 1.326 57.804 56.400 0.130 0.000 0.810 -5 E CB -0.147 29.631 29.700 0.130 0.000 0.742 -5 E HN 0.373 nan 8.360 nan 0.000 0.466 -4 K N 0.403 120.819 120.400 0.027 0.000 2.025 -4 K HA -0.139 4.179 4.320 -0.003 0.000 0.207 -4 K C 1.950 178.532 176.600 -0.030 0.000 1.049 -4 K CA 0.962 57.255 56.287 0.010 0.000 0.933 -4 K CB 0.113 32.620 32.500 0.012 0.000 0.714 -4 K HN 0.016 nan 8.250 nan 0.000 0.438 -3 I N 1.474 121.983 120.570 -0.102 0.000 2.252 -3 I HA -0.204 3.964 4.170 -0.003 0.000 0.245 -3 I C 2.165 178.185 176.117 -0.162 0.000 1.102 -3 I CA 1.432 62.640 61.300 -0.153 0.000 1.385 -3 I CB -1.179 36.672 38.000 -0.247 0.000 1.064 -3 I HN 0.334 nan 8.210 nan 0.000 0.414 -2 E N 0.893 120.959 120.200 -0.223 0.000 2.085 -2 E HA -0.193 4.155 4.350 -0.003 0.000 0.194 -2 E C 2.326 179.036 176.600 0.183 0.000 0.994 -2 E CA 1.311 57.658 56.400 -0.089 0.000 0.801 -2 E CB -0.269 29.386 29.700 -0.076 0.000 0.743 -2 E HN 0.533 nan 8.360 nan 0.000 0.453 -1 G N 0.437 109.324 108.800 0.146 0.000 2.448 -1 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.219 -1 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.219 -1 G C 1.411 176.368 174.900 0.094 0.000 1.127 -1 G CA 0.353 45.558 45.100 0.176 0.000 0.766 -1 G HN 0.173 nan 8.290 nan 0.000 0.552 0 R N -0.664 119.865 120.500 0.048 0.000 2.310 0 R HA 0.302 4.639 4.340 -0.003 0.000 0.202 0 R C 1.016 177.328 176.300 0.019 0.000 0.933 0 R CA -0.335 55.774 56.100 0.016 0.000 1.054 0 R CB -0.016 30.282 30.300 -0.004 0.000 0.985 0 R HN 0.340 nan 8.270 nan 0.000 0.489 1 M N 0.965 120.600 119.600 0.059 0.000 2.184 1 M HA 0.063 4.541 4.480 -0.003 0.000 0.296 1 M C 0.451 176.782 176.300 0.052 0.000 1.165 1 M CA 0.135 55.482 55.300 0.078 0.000 1.175 1 M CB 0.480 33.186 32.600 0.177 0.000 1.392 1 M HN -0.059 nan 8.290 nan 0.000 0.457 2 I N 1.824 122.448 120.570 0.091 0.000 2.662 2 I HA -0.051 4.117 4.170 -0.003 0.000 0.285 2 I C 0.046 176.208 176.117 0.075 0.000 1.161 2 I CA 0.834 62.178 61.300 0.073 0.000 1.415 2 I CB -0.149 37.913 38.000 0.103 0.000 1.385 2 I HN 0.526 nan 8.210 nan 0.000 0.552 3 R N 7.055 127.514 120.500 -0.067 0.000 2.575 3 R HA 0.672 5.010 4.340 -0.003 0.000 0.293 3 R C -1.120 175.092 176.300 -0.147 0.000 0.983 3 R CA -0.710 55.248 56.100 -0.237 0.000 0.887 3 R CB 2.273 32.267 30.300 -0.511 0.000 1.184 3 R HN 0.517 nan 8.270 nan 0.000 0.445 4 I N 4.101 124.614 120.570 -0.095 0.000 2.389 4 I HA 0.305 4.473 4.170 -0.003 0.000 0.288 4 I C -0.892 175.062 176.117 -0.271 0.000 0.999 4 I CA -1.004 60.202 61.300 -0.157 0.000 1.129 4 I CB 1.831 39.798 38.000 -0.054 0.000 1.288 4 I HN 0.319 nan 8.210 nan 0.000 0.444 5 L N 7.776 128.846 121.223 -0.256 0.000 2.309 5 L HA 0.533 4.871 4.340 -0.003 0.000 0.282 5 L C -1.443 175.350 176.870 -0.128 0.000 1.036 5 L CA -0.033 54.766 54.840 -0.069 0.000 0.806 5 L CB 0.990 43.086 42.059 0.062 0.000 1.220 5 L HN 0.325 nan 8.230 nan 0.000 0.429 6 Y N 4.545 124.934 120.300 0.149 0.000 2.446 6 Y HA 0.556 5.104 4.550 -0.004 0.000 0.345 6 Y C -0.609 175.349 175.900 0.096 0.000 0.984 6 Y CA -0.973 57.180 58.100 0.089 0.000 1.058 6 Y CB 1.621 40.133 38.460 0.086 0.000 1.220 6 Y HN 0.325 nan 8.280 nan 0.000 0.455 7 L N 4.878 126.211 121.223 0.183 0.000 2.289 7 L HA 0.530 4.868 4.340 -0.003 0.000 0.285 7 L C -0.855 176.071 176.870 0.092 0.000 1.049 7 L CA -0.591 54.334 54.840 0.142 0.000 0.804 7 L CB 0.837 42.958 42.059 0.103 0.000 1.195 7 L HN 0.473 nan 8.230 nan 0.000 0.428 8 L N 4.293 125.570 121.223 0.090 0.000 2.341 8 L HA 0.648 4.986 4.340 -0.003 0.000 0.278 8 L C -0.606 176.252 176.870 -0.021 0.000 1.005 8 L CA -0.849 54.007 54.840 0.028 0.000 0.818 8 L CB 2.129 44.235 42.059 0.077 0.000 1.259 8 L HN 0.240 nan 8.230 nan 0.000 0.418 9 V N 2.574 122.416 119.914 -0.120 0.000 2.495 9 V HA 0.320 4.438 4.120 -0.003 0.000 0.298 9 V C 0.095 175.980 176.094 -0.349 0.000 1.031 9 V CA -0.924 61.249 62.300 -0.211 0.000 0.871 9 V CB 1.825 33.560 31.823 -0.146 0.000 0.988 9 V HN 0.795 nan 8.190 nan 0.000 0.432 10 K N 4.814 124.840 120.400 -0.624 0.000 2.219 10 K HA 0.431 4.749 4.320 -0.003 0.000 0.258 10 K C -2.680 173.699 176.600 -0.368 0.000 1.008 10 K CA -1.432 54.443 56.287 -0.686 0.000 0.928 10 K CB 0.154 31.955 32.500 -1.164 0.000 0.983 10 K HN 0.320 nan 8.250 nan 0.000 0.484 11 P HA -0.048 nan 4.420 nan 0.000 0.265 11 P C 0.078 177.265 177.300 -0.187 0.000 1.193 11 P CA 0.051 63.036 63.100 -0.192 0.000 0.765 11 P CB 0.815 32.416 31.700 -0.165 0.000 0.823 12 E N 2.972 123.085 120.200 -0.144 0.000 2.136 12 E HA -0.266 4.082 4.350 -0.003 0.000 0.202 12 E C 1.460 177.993 176.600 -0.111 0.000 1.019 12 E CA 2.538 58.865 56.400 -0.123 0.000 0.819 12 E CB -0.556 29.095 29.700 -0.082 0.000 0.739 12 E HN 0.464 nan 8.360 nan 0.000 0.458 13 S N -1.054 114.591 115.700 -0.092 0.000 2.528 13 S HA 0.053 4.521 4.470 -0.003 0.000 0.219 13 S C 1.033 175.592 174.600 -0.068 0.000 0.985 13 S CA -0.066 58.096 58.200 -0.064 0.000 0.914 13 S CB -0.222 62.954 63.200 -0.039 0.000 0.776 13 S HN 0.298 nan 8.310 nan 0.000 0.526 14 M N 3.678 123.215 119.600 -0.104 0.000 2.211 14 M HA 0.286 4.764 4.480 -0.003 0.000 0.356 14 M C 0.168 176.413 176.300 -0.092 0.000 1.216 14 M CA -0.332 54.918 55.300 -0.084 0.000 1.134 14 M CB 0.987 33.530 32.600 -0.094 0.000 1.564 14 M HN 0.401 nan 8.290 nan 0.000 0.463 15 S N 3.305 118.991 115.700 -0.024 0.000 2.593 15 S HA 0.125 4.593 4.470 -0.003 0.000 0.269 15 S C 1.001 175.609 174.600 0.013 0.000 1.334 15 S CA -0.502 57.695 58.200 -0.004 0.000 1.015 15 S CB 0.504 63.738 63.200 0.056 0.000 0.912 15 S HN 0.828 nan 8.310 nan 0.000 0.541 16 H N 0.847 119.963 119.070 0.077 0.000 2.387 16 H HA -0.115 4.439 4.556 -0.003 0.000 0.299 16 H C 2.130 177.557 175.328 0.164 0.000 1.099 16 H CA 2.082 58.211 56.048 0.134 0.000 1.315 16 H CB -0.150 29.665 29.762 0.089 0.000 1.380 16 H HN 0.948 nan 8.280 nan 0.000 0.513 17 E N 1.034 121.364 120.200 0.217 0.000 2.085 17 E HA -0.222 4.126 4.350 -0.003 0.000 0.194 17 E C 2.274 178.954 176.600 0.133 0.000 0.994 17 E CA 1.181 57.671 56.400 0.150 0.000 0.801 17 E CB 0.028 29.791 29.700 0.105 0.000 0.743 17 E HN 0.480 nan 8.360 nan 0.000 0.453 18 Q N -0.614 119.265 119.800 0.132 0.000 2.123 18 Q HA -0.154 4.184 4.340 -0.003 0.000 0.199 18 Q C 2.043 178.123 176.000 0.135 0.000 0.966 18 Q CA 1.130 57.002 55.803 0.116 0.000 0.845 18 Q CB -0.208 28.591 28.738 0.103 0.000 0.907 18 Q HN 0.355 nan 8.270 nan 0.000 0.439 19 F N 1.655 121.627 119.950 0.037 0.000 2.091 19 F HA -0.242 4.283 4.527 -0.003 0.000 0.299 19 F C 2.427 178.291 175.800 0.107 0.000 1.103 19 F CA 2.036 60.081 58.000 0.075 0.000 1.228 19 F CB -0.293 38.727 39.000 0.034 0.000 0.984 19 F HN -0.001 nan 8.300 nan 0.000 0.477 20 R N 0.638 121.163 120.500 0.042 0.000 2.091 20 R HA -0.204 4.134 4.340 -0.003 0.000 0.238 20 R C 2.263 178.506 176.300 -0.094 0.000 1.136 20 R CA 1.995 58.068 56.100 -0.045 0.000 0.959 20 R CB -0.303 30.043 30.300 0.076 0.000 0.856 20 R HN 0.291 nan 8.270 nan 0.000 0.437 21 K N -0.024 120.355 120.400 -0.036 0.000 2.057 21 K HA -0.123 4.195 4.320 -0.003 0.000 0.207 21 K C 2.023 178.572 176.600 -0.085 0.000 1.049 21 K CA 1.527 57.796 56.287 -0.030 0.000 0.931 21 K CB 0.012 32.524 32.500 0.020 0.000 0.714 21 K HN 0.212 nan 8.250 nan 0.000 0.440 22 E N 0.360 120.469 120.200 -0.151 0.000 2.204 22 E HA -0.142 4.206 4.350 -0.003 0.000 0.194 22 E C 2.146 178.338 176.600 -0.681 0.000 0.989 22 E CA 0.723 56.937 56.400 -0.310 0.000 0.824 22 E CB -0.390 29.110 29.700 -0.334 0.000 0.756 22 E HN 0.323 nan 8.360 nan 0.000 0.477 23 C N 0.493 119.442 119.300 -0.585 0.000 2.432 23 C HA -0.084 4.374 4.460 -0.003 0.000 0.277 23 C C 2.877 177.853 174.990 -0.024 0.000 1.249 23 C CA 0.419 59.250 59.018 -0.312 0.000 1.725 23 C CB -0.906 26.700 27.740 -0.222 0.000 2.028 23 C HN 0.197 nan 8.230 nan 0.000 0.477 24 V N 0.587 120.478 119.914 -0.039 0.000 2.295 24 V HA -0.205 3.913 4.120 -0.003 0.000 0.246 24 V C 2.436 178.585 176.094 0.092 0.000 1.049 24 V CA 2.099 64.431 62.300 0.053 0.000 1.024 24 V CB -0.750 31.078 31.823 0.008 0.000 0.648 24 V HN 0.457 nan 8.190 nan 0.000 0.447 25 V N -0.361 119.547 119.914 -0.010 0.000 2.282 25 V HA -0.355 3.762 4.120 -0.003 0.000 0.249 25 V C 2.410 178.477 176.094 -0.044 0.000 1.057 25 V CA 2.647 64.902 62.300 -0.076 0.000 1.032 25 V CB -0.908 30.803 31.823 -0.187 0.000 0.645 25 V HN 0.658 nan 8.190 nan 0.000 0.447 26 H N -0.969 118.061 119.070 -0.067 0.000 2.387 26 H HA -0.227 4.327 4.556 -0.003 0.000 0.299 26 H C 1.894 177.445 175.328 0.373 0.000 1.099 26 H CA 2.278 58.439 56.048 0.187 0.000 1.315 26 H CB -0.290 29.576 29.762 0.172 0.000 1.380 26 H HN 0.435 nan 8.280 nan 0.000 0.513 27 F N 0.942 121.079 119.950 0.311 0.000 2.113 27 F HA -0.178 4.346 4.527 -0.004 0.000 0.297 27 F C 2.389 178.238 175.800 0.082 0.000 1.103 27 F CA 1.556 59.747 58.000 0.319 0.000 1.248 27 F CB -0.284 38.878 39.000 0.271 0.000 0.999 27 F HN 0.191 nan 8.300 nan 0.000 0.475 28 Q N -0.193 119.668 119.800 0.102 0.000 2.096 28 Q HA -0.258 4.080 4.340 -0.003 0.000 0.204 28 Q C 2.203 178.059 176.000 -0.239 0.000 0.982 28 Q CA 2.251 58.014 55.803 -0.066 0.000 0.850 28 Q CB -0.331 28.406 28.738 -0.000 0.000 0.901 28 Q HN 0.490 nan 8.270 nan 0.000 0.422 29 M N 0.272 119.729 119.600 -0.240 0.000 2.460 29 M HA -0.109 4.369 4.480 -0.003 0.000 0.263 29 M C 2.160 178.023 176.300 -0.728 0.000 1.071 29 M CA 1.173 56.257 55.300 -0.361 0.000 1.096 29 M CB -0.129 32.347 32.600 -0.205 0.000 1.408 29 M HN 0.212 nan 8.290 nan 0.000 0.463 30 S N 0.317 115.519 115.700 -0.829 0.000 2.461 30 S HA 0.153 4.621 4.470 -0.003 0.000 0.228 30 S C 1.101 175.262 174.600 -0.732 0.000 1.005 30 S CA 0.136 57.662 58.200 -1.123 0.000 0.942 30 S CB -0.468 62.160 63.200 -0.952 0.000 0.776 30 S HN 0.367 nan 8.310 nan 0.000 0.514 31 A N 1.118 123.601 122.820 -0.561 0.000 2.520 31 A HA 0.501 4.819 4.320 -0.003 0.000 0.245 31 A C 1.551 178.950 177.584 -0.307 0.000 1.072 31 A CA 0.206 52.013 52.037 -0.384 0.000 0.761 31 A CB -1.145 17.683 19.000 -0.288 0.000 1.004 31 A HN 1.581 nan 8.150 nan 0.000 0.499 32 G N 1.036 109.698 108.800 -0.229 0.000 2.180 32 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.263 32 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.263 32 G C 0.326 175.125 174.900 -0.169 0.000 0.989 32 G CA 0.845 45.846 45.100 -0.165 0.000 0.692 32 G HN 1.473 nan 8.290 nan 0.000 0.526 33 M N 1.598 121.046 119.600 -0.253 0.000 2.303 33 M HA 0.442 4.920 4.480 -0.003 0.000 0.350 33 M C -1.872 174.411 176.300 -0.028 0.000 1.518 33 M CA -2.104 53.065 55.300 -0.217 0.000 1.070 33 M CB 0.206 32.552 32.600 -0.423 0.000 1.910 33 M HN -0.030 nan 8.290 nan 0.000 0.458 34 P HA 0.205 nan 4.420 nan 0.000 0.264 34 P C 0.631 178.063 177.300 0.220 0.000 1.193 34 P CA 1.114 64.273 63.100 0.100 0.000 0.763 34 P CB 0.508 32.256 31.700 0.080 0.000 0.810 35 G N 2.011 110.932 108.800 0.202 0.000 2.225 35 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.254 35 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.254 35 G C -0.141 174.979 174.900 0.367 0.000 0.988 35 G CA -0.082 45.197 45.100 0.297 0.000 0.625 35 G HN 0.581 nan 8.290 nan 0.000 0.527 36 L N 0.930 122.288 121.223 0.226 0.000 2.290 36 L HA 0.762 5.100 4.340 -0.003 0.000 0.284 36 L C 1.385 178.287 176.870 0.053 0.000 1.078 36 L CA -0.008 54.865 54.840 0.055 0.000 0.815 36 L CB 1.127 43.125 42.059 -0.102 0.000 1.162 36 L HN 0.293 nan 8.230 nan 0.000 0.435 37 H N 4.255 123.309 119.070 -0.027 0.000 2.415 37 H HA 0.249 4.803 4.556 -0.004 0.000 0.297 37 H C -0.067 175.236 175.328 -0.041 0.000 1.048 37 H CA 1.294 57.346 56.048 0.007 0.000 1.365 37 H CB 0.384 30.181 29.762 0.058 0.000 1.421 37 H HN 0.594 nan 8.280 nan 0.000 0.533 38 K N -0.754 119.547 120.400 -0.166 0.000 2.572 38 K HA 0.218 4.535 4.320 -0.003 0.000 0.263 38 K C -2.271 174.441 176.600 0.187 0.000 0.932 38 K CA -0.923 55.230 56.287 -0.224 0.000 0.838 38 K CB 1.390 33.487 32.500 -0.671 0.000 1.366 38 K HN 0.072 nan 8.250 nan 0.000 0.425 39 Y N 1.730 122.064 120.300 0.058 0.000 2.477 39 Y HA 0.468 5.015 4.550 -0.004 0.000 0.347 39 Y C -1.390 174.758 175.900 0.413 0.000 0.981 39 Y CA -0.524 57.753 58.100 0.294 0.000 1.033 39 Y CB 2.117 40.698 38.460 0.201 0.000 1.245 39 Y HN 0.637 nan 8.280 nan 0.000 0.455 40 E N 3.647 123.737 120.200 -0.183 0.000 2.317 40 E HA 0.644 4.992 4.350 -0.003 0.000 0.270 40 E C -1.868 174.410 176.600 -0.537 0.000 0.885 40 E CA -1.140 55.153 56.400 -0.178 0.000 0.760 40 E CB 3.122 32.904 29.700 0.135 0.000 1.227 40 E HN 0.441 nan 8.360 nan 0.000 0.434 41 V N 2.885 122.651 119.914 -0.247 0.000 2.808 41 V HA 0.597 4.715 4.120 -0.003 0.000 0.308 41 V C -1.614 174.476 176.094 -0.007 0.000 1.099 41 V CA -0.452 61.801 62.300 -0.078 0.000 0.920 41 V CB 1.832 33.732 31.823 0.128 0.000 1.014 41 V HN 0.630 nan 8.190 nan 0.000 0.425 42 R N 5.162 125.692 120.500 0.049 0.000 2.725 42 R HA 0.639 4.977 4.340 -0.003 0.000 0.277 42 R C -1.304 175.057 176.300 0.102 0.000 0.987 42 R CA -0.858 55.273 56.100 0.052 0.000 0.901 42 R CB 2.339 32.670 30.300 0.051 0.000 1.207 42 R HN 0.641 nan 8.270 nan 0.000 0.463 43 L N 1.611 122.894 121.223 0.101 0.000 2.436 43 L HA 0.304 4.642 4.340 -0.003 0.000 0.265 43 L C 0.041 176.987 176.870 0.127 0.000 1.168 43 L CA -0.835 54.098 54.840 0.155 0.000 0.815 43 L CB 0.994 43.145 42.059 0.153 0.000 1.109 43 L HN 0.268 nan 8.230 nan 0.000 0.462 44 V N 2.361 122.361 119.914 0.142 0.000 2.427 44 V HA 0.136 4.254 4.120 -0.003 0.000 0.268 44 V C 0.882 177.025 176.094 0.080 0.000 1.046 44 V CA 0.403 62.764 62.300 0.102 0.000 0.970 44 V CB 0.749 32.632 31.823 0.101 0.000 1.001 44 V HN 1.011 nan 8.190 nan 0.000 0.476 45 A N 4.164 127.019 122.820 0.058 0.000 2.035 45 A HA 0.628 4.946 4.320 -0.003 0.000 0.208 45 A C 1.100 178.698 177.584 0.023 0.000 1.206 45 A CA 0.704 52.763 52.037 0.036 0.000 0.773 45 A CB 0.285 19.304 19.000 0.031 0.000 0.878 45 A HN 0.905 nan 8.150 nan 0.000 0.469 46 G N -0.333 108.486 108.800 0.031 0.000 2.638 46 G HA2 0.494 4.452 3.960 -0.003 0.000 0.302 46 G HA3 0.494 4.452 3.960 -0.003 0.000 0.302 46 G C -1.304 173.620 174.900 0.040 0.000 1.365 46 G CA -0.507 44.608 45.100 0.025 0.000 0.987 46 G HN 0.078 nan 8.290 nan 0.000 0.495 47 N N 2.310 121.031 118.700 0.035 0.000 2.813 47 N HA 0.239 4.977 4.740 -0.003 0.000 0.282 47 N C -2.525 173.003 175.510 0.030 0.000 1.748 47 N CA -0.654 52.431 53.050 0.059 0.000 0.860 47 N CB 1.915 40.443 38.487 0.069 0.000 1.204 47 N HN 0.349 nan 8.380 nan 0.000 0.490 48 P HA 0.117 nan 4.420 nan 0.000 0.271 48 P C 0.873 178.141 177.300 -0.054 0.000 1.216 48 P CA 0.016 63.110 63.100 -0.011 0.000 0.776 48 P CB 0.940 32.646 31.700 0.010 0.000 0.881 49 T N -3.431 111.010 114.554 -0.188 0.000 3.010 49 T HA 0.013 4.361 4.350 -0.003 0.000 0.257 49 T C 0.307 174.851 174.700 -0.259 0.000 1.020 49 T CA -0.285 61.529 62.100 -0.477 0.000 0.938 49 T CB -0.325 68.100 68.868 -0.739 0.000 1.049 49 T HN 0.388 nan 8.240 nan 0.000 0.522 50 D N 3.364 123.697 120.400 -0.112 0.000 2.713 50 D HA 0.140 4.778 4.640 -0.003 0.000 0.229 50 D C 0.296 176.597 176.300 0.003 0.000 1.136 50 D CA -0.364 53.606 54.000 -0.050 0.000 1.010 50 D CB -0.310 40.465 40.800 -0.042 0.000 1.084 50 D HN 0.429 nan 8.370 nan 0.000 0.495 51 T N -3.353 111.228 114.554 0.045 0.000 2.909 51 T HA 0.516 4.864 4.350 -0.003 0.000 0.289 51 T C 1.437 176.167 174.700 0.049 0.000 1.005 51 T CA -0.466 61.678 62.100 0.073 0.000 1.084 51 T CB 1.971 70.923 68.868 0.140 0.000 0.975 51 T HN 0.183 nan 8.240 nan 0.000 0.509 52 A N 2.478 125.320 122.820 0.036 0.000 1.972 52 A HA 0.253 4.571 4.320 -0.003 0.000 0.219 52 A C 1.372 178.972 177.584 0.027 0.000 1.169 52 A CA 1.238 53.289 52.037 0.024 0.000 0.635 52 A CB -0.920 18.090 19.000 0.017 0.000 0.810 52 A HN 1.266 nan 8.150 nan 0.000 0.446 53 V N -4.098 115.836 119.914 0.033 0.000 2.966 53 V HA 0.618 4.736 4.120 -0.003 0.000 0.317 53 V C -3.043 173.082 176.094 0.050 0.000 1.070 53 V CA -2.886 59.432 62.300 0.030 0.000 1.008 53 V CB 0.974 32.806 31.823 0.016 0.000 1.070 53 V HN 0.085 nan 8.190 nan 0.000 0.457 54 P HA 0.081 nan 4.420 nan 0.000 0.264 54 P C -1.220 176.132 177.300 0.086 0.000 1.183 54 P CA 0.469 63.607 63.100 0.065 0.000 0.763 54 P CB -0.119 31.602 31.700 0.035 0.000 0.807 55 Y N 4.414 124.714 120.300 -0.001 0.000 2.335 55 Y HA 0.354 4.902 4.550 -0.003 0.000 0.331 55 Y C -0.498 175.403 175.900 0.002 0.000 1.094 55 Y CA -0.695 57.405 58.100 0.000 0.000 1.253 55 Y CB 0.405 38.866 38.460 0.001 0.000 1.203 55 Y HN 0.204 nan 8.280 nan 0.000 0.508 56 L N 6.983 127.753 121.223 -0.755 0.000 2.257 56 L HA 0.324 4.662 4.340 -0.003 0.000 0.290 56 L C -1.082 175.268 176.870 -0.867 0.000 1.044 56 L CA -0.236 54.258 54.840 -0.576 0.000 0.810 56 L CB 0.636 42.508 42.059 -0.311 0.000 1.193 56 L HN 0.730 nan 8.230 nan 0.000 0.425 57 D N 3.331 123.445 120.400 -0.476 0.000 2.313 57 D HA 0.272 4.910 4.640 -0.003 0.000 0.239 57 D C 0.459 176.689 176.300 -0.118 0.000 1.142 57 D CA -0.111 53.748 54.000 -0.235 0.000 0.847 57 D CB 1.325 42.144 40.800 0.033 0.000 1.082 57 D HN 0.365 nan 8.370 nan 0.000 0.480 58 V N 1.751 121.619 119.914 -0.077 0.000 3.176 58 V HA 0.631 4.749 4.120 -0.003 0.000 0.332 58 V C 0.957 177.054 176.094 0.006 0.000 1.414 58 V CA 0.369 62.654 62.300 -0.026 0.000 1.133 58 V CB -0.377 31.440 31.823 -0.011 0.000 1.088 58 V HN 0.746 nan 8.190 nan 0.000 0.473 59 G N 1.213 110.027 108.800 0.025 0.000 2.642 59 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.231 59 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.231 59 G C -0.241 174.683 174.900 0.039 0.000 1.338 59 G CA 0.056 45.175 45.100 0.031 0.000 0.883 59 G HN 0.747 nan 8.290 nan 0.000 0.570 60 R N 0.070 120.583 120.500 0.022 0.000 2.202 60 R HA 0.494 4.832 4.340 -0.003 0.000 0.334 60 R C -0.112 176.192 176.300 0.007 0.000 1.036 60 R CA -0.716 55.398 56.100 0.024 0.000 0.878 60 R CB 0.114 30.424 30.300 0.016 0.000 1.067 60 R HN 0.399 nan 8.270 nan 0.000 0.457 61 I N 4.042 124.630 120.570 0.029 0.000 2.377 61 I HA 0.134 4.302 4.170 -0.003 0.000 0.293 61 I C 0.568 176.708 176.117 0.040 0.000 0.987 61 I CA -0.328 60.989 61.300 0.028 0.000 1.185 61 I CB 1.749 39.785 38.000 0.061 0.000 1.341 61 I HN 0.643 nan 8.210 nan 0.000 0.455 62 D N 3.938 124.343 120.400 0.008 0.000 2.324 62 D HA 0.258 4.896 4.640 -0.003 0.000 0.212 62 D C 0.597 177.046 176.300 0.248 0.000 0.984 62 D CA 0.759 54.783 54.000 0.040 0.000 0.885 62 D CB 1.239 41.834 40.800 -0.341 0.000 0.996 62 D HN 0.625 nan 8.370 nan 0.000 0.505 63 A N 0.238 123.217 122.820 0.265 0.000 2.609 63 A HA 0.601 4.919 4.320 -0.003 0.000 0.291 63 A C -1.656 176.054 177.584 0.211 0.000 1.096 63 A CA -0.561 51.655 52.037 0.298 0.000 0.684 63 A CB 1.619 20.881 19.000 0.437 0.000 1.282 63 A HN -0.054 nan 8.150 nan 0.000 0.412 64 I N 1.169 121.851 120.570 0.186 0.000 2.436 64 I HA 0.573 4.740 4.170 -0.003 0.000 0.289 64 I C 0.553 176.776 176.117 0.177 0.000 1.010 64 I CA -0.240 61.167 61.300 0.178 0.000 1.098 64 I CB 0.895 38.982 38.000 0.145 0.000 1.266 64 I HN 0.828 nan 8.210 nan 0.000 0.434 65 G N 4.108 113.056 108.800 0.246 0.000 2.454 65 G HA2 0.690 4.648 3.960 -0.003 0.000 0.329 65 G HA3 0.690 4.648 3.960 -0.003 0.000 0.329 65 G C -1.229 173.893 174.900 0.371 0.000 1.177 65 G CA -0.353 44.893 45.100 0.244 0.000 0.951 65 G HN 0.614 nan 8.290 nan 0.000 0.485 66 E N -0.653 119.717 120.200 0.283 0.000 2.335 66 E HA 0.467 4.815 4.350 -0.003 0.000 0.280 66 E C -1.477 175.377 176.600 0.424 0.000 0.918 66 E CA -0.642 55.924 56.400 0.276 0.000 0.765 66 E CB 1.993 31.677 29.700 -0.026 0.000 1.218 66 E HN 0.541 nan 8.360 nan 0.000 0.425 67 C N 3.934 123.438 119.300 0.341 0.000 2.507 67 C HA 0.574 5.032 4.460 -0.003 0.000 0.319 67 C C -0.875 174.045 174.990 -0.116 0.000 1.208 67 C CA -0.584 58.578 59.018 0.240 0.000 1.619 67 C CB 0.606 28.438 27.740 0.153 0.000 2.230 67 C HN 0.625 nan 8.230 nan 0.000 0.492 68 W N 1.885 122.957 121.300 -0.381 0.000 2.632 68 W HA 0.593 5.251 4.660 -0.002 0.000 0.328 68 W C -1.351 174.861 176.519 -0.511 0.000 1.044 68 W CA -0.407 56.791 57.345 -0.244 0.000 1.225 68 W CB 1.624 31.102 29.460 0.030 0.000 1.396 68 W HN 0.519 nan 8.180 nan 0.000 0.499 69 F N 0.912 121.041 119.950 0.298 0.000 2.518 69 F HA 0.358 4.883 4.527 -0.003 0.000 0.323 69 F C 0.875 176.769 175.800 0.156 0.000 1.129 69 F CA -0.748 57.388 58.000 0.227 0.000 0.920 69 F CB 1.496 40.629 39.000 0.222 0.000 1.160 69 F HN 0.455 nan 8.300 nan 0.000 0.440 70 A N 1.776 124.763 122.820 0.279 0.000 2.119 70 A HA 0.294 4.612 4.320 -0.003 0.000 0.216 70 A C 0.652 178.301 177.584 0.108 0.000 1.152 70 A CA 1.170 53.269 52.037 0.103 0.000 0.708 70 A CB -0.346 18.662 19.000 0.014 0.000 0.805 70 A HN 0.739 nan 8.150 nan 0.000 0.460 71 S N -2.699 113.104 115.700 0.172 0.000 2.611 71 S HA 0.357 4.825 4.470 -0.003 0.000 0.268 71 S C 0.058 174.751 174.600 0.154 0.000 1.156 71 S CA -0.147 58.127 58.200 0.124 0.000 0.817 71 S CB 0.469 63.726 63.200 0.095 0.000 1.122 71 S HN 0.190 nan 8.310 nan 0.000 0.466 72 E N 0.765 121.030 120.200 0.108 0.000 2.110 72 E HA -0.175 4.172 4.350 -0.003 0.000 0.193 72 E C 1.323 178.011 176.600 0.145 0.000 0.988 72 E CA 1.774 58.245 56.400 0.119 0.000 0.804 72 E CB -0.212 29.532 29.700 0.074 0.000 0.745 72 E HN 0.735 nan 8.360 nan 0.000 0.458 73 E N 0.664 120.931 120.200 0.112 0.000 2.110 73 E HA -0.176 4.172 4.350 -0.003 0.000 0.193 73 E C 2.127 178.802 176.600 0.125 0.000 0.988 73 E CA 0.879 57.340 56.400 0.100 0.000 0.804 73 E CB 0.022 29.768 29.700 0.076 0.000 0.745 73 E HN 0.150 nan 8.360 nan 0.000 0.458 74 Q N -0.556 119.343 119.800 0.166 0.000 2.079 74 Q HA -0.155 4.183 4.340 -0.003 0.000 0.200 74 Q C 2.066 178.215 176.000 0.249 0.000 0.974 74 Q CA 1.090 57.021 55.803 0.214 0.000 0.840 74 Q CB -0.408 28.483 28.738 0.254 0.000 0.898 74 Q HN 0.422 nan 8.270 nan 0.000 0.430 75 Y N 2.189 122.524 120.300 0.057 0.000 2.165 75 Y HA -0.251 4.296 4.550 -0.004 0.000 0.286 75 Y C 2.224 178.107 175.900 -0.029 0.000 1.155 75 Y CA 1.671 59.653 58.100 -0.197 0.000 1.164 75 Y CB -0.022 38.243 38.460 -0.324 0.000 0.978 75 Y HN 0.086 nan 8.280 nan 0.000 0.513 76 Q N -0.413 119.380 119.800 -0.012 0.000 2.124 76 Q HA -0.144 4.194 4.340 -0.003 0.000 0.202 76 Q C 2.553 178.517 176.000 -0.060 0.000 0.977 76 Q CA 1.617 57.371 55.803 -0.083 0.000 0.850 76 Q CB -0.898 27.844 28.738 0.008 0.000 0.901 76 Q HN 0.473 nan 8.270 nan 0.000 0.429 77 V N 0.672 120.602 119.914 0.027 0.000 2.343 77 V HA -0.279 3.838 4.120 -0.003 0.000 0.247 77 V C 2.101 178.235 176.094 0.066 0.000 1.051 77 V CA 1.972 64.302 62.300 0.051 0.000 1.036 77 V CB -0.823 31.056 31.823 0.093 0.000 0.654 77 V HN 0.309 nan 8.190 nan 0.000 0.451 78 Y N 0.205 120.485 120.300 -0.034 0.000 2.070 78 Y HA -0.282 4.265 4.550 -0.004 0.000 0.280 78 Y C 2.525 178.373 175.900 -0.086 0.000 1.148 78 Y CA 2.027 60.126 58.100 -0.002 0.000 1.125 78 Y CB -0.317 38.199 38.460 0.093 0.000 0.975 78 Y HN 0.102 nan 8.280 nan 0.000 0.492 79 M N 0.362 119.741 119.600 -0.369 0.000 2.346 79 M HA -0.187 4.291 4.480 -0.003 0.000 0.263 79 M C 1.600 177.728 176.300 -0.286 0.000 1.064 79 M CA 1.603 56.623 55.300 -0.468 0.000 1.083 79 M CB -0.983 31.308 32.600 -0.516 0.000 1.399 79 M HN 0.471 nan 8.290 nan 0.000 0.435 80 E N -0.703 119.384 120.200 -0.187 0.000 2.447 80 E HA 0.039 4.387 4.350 -0.003 0.000 0.195 80 E C 0.564 177.108 176.600 -0.093 0.000 1.028 80 E CA -0.188 56.142 56.400 -0.115 0.000 0.876 80 E CB 0.348 30.006 29.700 -0.069 0.000 0.885 80 E HN 0.178 nan 8.360 nan 0.000 0.500 81 S N 0.845 116.483 115.700 -0.104 0.000 2.549 81 S HA -0.037 4.431 4.470 -0.003 0.000 0.283 81 S C 0.612 175.185 174.600 -0.045 0.000 1.320 81 S CA -0.498 57.670 58.200 -0.055 0.000 1.058 81 S CB 0.689 63.874 63.200 -0.025 0.000 0.882 81 S HN 0.032 nan 8.310 nan 0.000 0.498 82 D N 3.750 124.138 120.400 -0.019 0.000 2.117 82 D HA -0.038 4.599 4.640 -0.003 0.000 0.198 82 D C 1.776 178.089 176.300 0.023 0.000 0.982 82 D CA 1.160 55.159 54.000 -0.002 0.000 0.828 82 D CB -0.124 40.675 40.800 -0.001 0.000 0.967 82 D HN 0.645 nan 8.370 nan 0.000 0.464 83 I N 0.670 121.248 120.570 0.014 0.000 2.264 83 I HA -0.253 3.915 4.170 -0.003 0.000 0.248 83 I C 2.562 178.726 176.117 0.079 0.000 1.111 83 I CA 0.810 62.121 61.300 0.019 0.000 1.382 83 I CB -0.211 37.773 38.000 -0.025 0.000 1.060 83 I HN -0.019 nan 8.210 nan 0.000 0.418 84 R N 1.734 122.284 120.500 0.083 0.000 2.073 84 R HA -0.188 4.150 4.340 -0.003 0.000 0.234 84 R C 2.232 178.722 176.300 0.317 0.000 1.134 84 R CA 1.496 57.713 56.100 0.194 0.000 0.952 84 R CB -0.090 30.126 30.300 -0.140 0.000 0.850 84 R HN 0.279 nan 8.270 nan 0.000 0.433 85 K N 0.102 120.600 120.400 0.163 0.000 2.063 85 K HA -0.131 4.187 4.320 -0.003 0.000 0.208 85 K C 2.079 178.816 176.600 0.227 0.000 1.048 85 K CA 1.519 57.903 56.287 0.162 0.000 0.928 85 K CB -0.200 32.334 32.500 0.057 0.000 0.713 85 K HN 0.283 nan 8.250 nan 0.000 0.442 86 A N 0.461 123.397 122.820 0.194 0.000 2.015 86 A HA -0.156 4.162 4.320 -0.003 0.000 0.219 86 A C 1.817 179.585 177.584 0.306 0.000 1.163 86 A CA 0.803 52.957 52.037 0.195 0.000 0.646 86 A CB -0.569 18.503 19.000 0.120 0.000 0.806 86 A HN 0.493 nan 8.150 nan 0.000 0.448 87 W N -0.334 121.026 121.300 0.101 0.000 2.407 87 W HA -0.033 4.626 4.660 -0.003 0.000 0.305 87 W C 1.616 178.255 176.519 0.199 0.000 1.196 87 W CA 0.993 58.378 57.345 0.066 0.000 1.311 87 W CB -0.791 28.622 29.460 -0.080 0.000 1.135 87 W HN 0.317 nan 8.180 nan 0.000 0.514 88 F N 0.912 121.008 119.950 0.242 0.000 2.269 88 F HA -0.168 4.357 4.527 -0.003 0.000 0.301 88 F C 2.461 178.329 175.800 0.112 0.000 1.082 88 F CA 1.979 60.034 58.000 0.092 0.000 1.360 88 F CB -0.514 38.511 39.000 0.041 0.000 1.041 88 F HN -0.086 nan 8.300 nan 0.000 0.512 89 E N -0.815 119.576 120.200 0.317 0.000 2.077 89 E HA -0.278 4.070 4.350 -0.003 0.000 0.193 89 E C 2.244 179.006 176.600 0.271 0.000 0.989 89 E CA 1.172 57.716 56.400 0.239 0.000 0.800 89 E CB -0.357 29.457 29.700 0.191 0.000 0.746 89 E HN 0.538 nan 8.360 nan 0.000 0.452 90 H N -0.293 118.930 119.070 0.254 0.000 2.353 90 H HA -0.083 4.471 4.556 -0.003 0.000 0.300 90 H C 2.015 177.588 175.328 0.408 0.000 1.090 90 H CA 1.535 57.781 56.048 0.330 0.000 1.327 90 H CB -0.085 29.889 29.762 0.353 0.000 1.383 90 H HN 0.209 nan 8.280 nan 0.000 0.508 91 G N 1.333 110.219 108.800 0.143 0.000 2.513 91 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.219 91 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.219 91 G C 1.793 176.581 174.900 -0.186 0.000 1.160 91 G CA 1.061 46.035 45.100 -0.209 0.000 0.767 91 G HN 0.419 nan 8.290 nan 0.000 0.571 92 K N -0.782 119.627 120.400 0.016 0.000 2.152 92 K HA -0.130 4.188 4.320 -0.003 0.000 0.206 92 K C 2.201 178.831 176.600 0.050 0.000 1.048 92 K CA 1.211 57.514 56.287 0.026 0.000 0.933 92 K CB -0.284 32.269 32.500 0.089 0.000 0.721 92 K HN 0.448 nan 8.250 nan 0.000 0.447 93 Y N 1.282 121.567 120.300 -0.023 0.000 2.163 93 Y HA -0.218 4.330 4.550 -0.004 0.000 0.288 93 Y C 1.690 177.614 175.900 0.039 0.000 1.136 93 Y CA 1.389 59.499 58.100 0.017 0.000 1.147 93 Y CB -0.158 38.334 38.460 0.054 0.000 0.987 93 Y HN 0.105 nan 8.280 nan 0.000 0.509 94 F N -1.379 118.353 119.950 -0.364 0.000 2.682 94 F HA 0.445 4.971 4.527 -0.002 0.000 0.308 94 F C -0.439 175.299 175.800 -0.103 0.000 1.093 94 F CA -0.586 57.208 58.000 -0.343 0.000 1.244 94 F CB -0.197 38.604 39.000 -0.331 0.000 1.052 94 F HN -0.236 nan 8.300 nan 0.000 0.573 95 I N 1.847 121.944 120.570 -0.787 0.000 2.330 95 I HA 0.373 4.541 4.170 -0.003 0.000 0.286 95 I C 1.362 177.287 176.117 -0.319 0.000 1.025 95 I CA -0.654 60.275 61.300 -0.619 0.000 1.197 95 I CB 1.402 38.956 38.000 -0.744 0.000 1.358 95 I HN 0.261 nan 8.210 nan 0.000 0.467 96 G N 5.210 113.860 108.800 -0.250 0.000 2.404 96 G HA2 -0.034 3.924 3.960 -0.003 0.000 0.215 96 G HA3 -0.034 3.924 3.960 -0.003 0.000 0.215 96 G C 0.492 175.309 174.900 -0.138 0.000 1.174 96 G CA 0.624 45.618 45.100 -0.176 0.000 0.780 96 G HN 0.595 nan 8.290 nan 0.000 0.537 97 Q N -1.403 118.312 119.800 -0.141 0.000 2.379 97 Q HA 0.669 5.007 4.340 -0.003 0.000 0.278 97 Q C -2.035 173.911 176.000 -0.091 0.000 1.068 97 Q CA -0.756 54.989 55.803 -0.098 0.000 0.816 97 Q CB 2.985 31.674 28.738 -0.082 0.000 1.387 97 Q HN 0.145 nan 8.270 nan 0.000 0.413 98 L N 1.809 122.997 121.223 -0.057 0.000 2.464 98 L HA 0.599 4.937 4.340 -0.003 0.000 0.266 98 L C -1.902 174.952 176.870 -0.027 0.000 0.965 98 L CA -0.444 54.385 54.840 -0.019 0.000 0.833 98 L CB 1.903 43.973 42.059 0.019 0.000 1.296 98 L HN 0.472 nan 8.230 nan 0.000 0.405 99 K N 6.343 126.705 120.400 -0.063 0.000 2.425 99 K HA 0.747 5.065 4.320 -0.003 0.000 0.259 99 K C -2.850 173.550 176.600 -0.333 0.000 0.978 99 K CA -2.024 54.128 56.287 -0.226 0.000 0.883 99 K CB 1.619 33.919 32.500 -0.333 0.000 1.110 99 K HN 0.266 nan 8.250 nan 0.000 0.436 100 P HA 0.381 nan 4.420 nan 0.000 0.296 100 P C -1.186 175.777 177.300 -0.563 0.000 1.301 100 P CA -0.431 62.413 63.100 -0.426 0.000 0.862 100 P CB 0.652 32.228 31.700 -0.206 0.000 1.046 101 F N 0.645 120.463 119.950 -0.220 0.000 2.482 101 F HA 0.347 4.872 4.527 -0.003 0.000 0.331 101 F C 0.185 175.874 175.800 -0.185 0.000 1.115 101 F CA -1.077 56.831 58.000 -0.153 0.000 0.955 101 F CB 1.524 40.450 39.000 -0.124 0.000 1.136 101 F HN -0.058 nan 8.300 nan 0.000 0.452 102 V N 2.684 122.621 119.914 0.039 0.000 2.432 102 V HA 0.340 4.458 4.120 -0.003 0.000 0.271 102 V C 0.298 176.382 176.094 -0.016 0.000 1.046 102 V CA -0.539 61.746 62.300 -0.024 0.000 0.945 102 V CB 0.993 32.789 31.823 -0.046 0.000 0.992 102 V HN 0.899 nan 8.190 nan 0.000 0.471 103 T N 1.822 116.343 114.554 -0.055 0.000 2.944 103 T HA 0.650 4.998 4.350 -0.003 0.000 0.284 103 T C -0.527 174.132 174.700 -0.069 0.000 1.010 103 T CA -0.751 61.306 62.100 -0.071 0.000 1.025 103 T CB 2.198 71.002 68.868 -0.107 0.000 1.079 103 T HN 0.709 nan 8.240 nan 0.000 0.516 104 E N 0.733 120.895 120.200 -0.062 0.000 2.246 104 E HA 0.325 4.673 4.350 -0.003 0.000 0.266 104 E C -1.161 175.411 176.600 -0.047 0.000 0.880 104 E CA -0.595 55.775 56.400 -0.049 0.000 0.762 104 E CB 1.536 31.212 29.700 -0.040 0.000 1.180 104 E HN 0.656 nan 8.360 nan 0.000 0.416 105 E N 3.141 123.318 120.200 -0.038 0.000 2.354 105 E HA 0.143 4.491 4.350 -0.003 0.000 0.269 105 E C 0.414 177.001 176.600 -0.023 0.000 1.036 105 E CA 0.155 56.537 56.400 -0.029 0.000 0.876 105 E CB 1.027 30.716 29.700 -0.018 0.000 1.009 105 E HN 0.518 nan 8.360 nan 0.000 0.416 106 L N 1.789 123.000 121.223 -0.020 0.000 2.590 106 L HA 0.214 4.552 4.340 -0.003 0.000 0.227 106 L C 0.243 177.107 176.870 -0.011 0.000 1.099 106 L CA -0.168 54.662 54.840 -0.017 0.000 0.872 106 L CB 0.137 42.184 42.059 -0.020 0.000 1.088 106 L HN 0.364 nan 8.230 nan 0.000 0.479 107 V N 0.000 119.910 119.914 -0.007 0.000 2.409 107 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 107 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 107 V CB 0.000 31.823 31.823 0.000 0.000 1.184 107 V HN 0.000 nan 8.190 nan 0.000 0.556