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 3hf5_1_A 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 0.000 176.041 176.000 0.069 0.000 1.003 -7 Q CA 0.000 55.842 55.803 0.064 0.000 1.022 -7 Q CB 0.000 28.772 28.738 0.057 0.000 1.108 -6 F N 2.813 122.768 119.950 0.007 0.000 2.045 -6 F HA -0.276 4.250 4.527 -0.001 0.000 0.297 -6 F C 2.060 177.869 175.800 0.015 0.000 1.114 -6 F CA 2.722 60.725 58.000 0.006 0.000 1.207 -6 F CB 0.093 39.096 39.000 0.006 0.000 0.964 -6 F HN 0.256 nan 8.300 nan 0.000 0.486 -5 E N -0.014 120.314 120.200 0.214 0.000 2.118 -5 E HA -0.246 4.103 4.350 -0.002 0.000 0.195 -5 E C 2.044 178.673 176.600 0.049 0.000 0.992 -5 E CA 1.445 57.925 56.400 0.134 0.000 0.804 -5 E CB -0.204 29.572 29.700 0.127 0.000 0.741 -5 E HN 0.253 nan 8.360 nan 0.000 0.458 -4 K N 0.218 120.635 120.400 0.028 0.000 2.026 -4 K HA -0.105 4.214 4.320 -0.002 0.000 0.208 -4 K C 1.712 178.293 176.600 -0.031 0.000 1.048 -4 K CA 1.270 57.563 56.287 0.010 0.000 0.929 -4 K CB -0.188 32.318 32.500 0.010 0.000 0.713 -4 K HN 0.075 nan 8.250 nan 0.000 0.439 -3 I N 1.198 121.704 120.570 -0.107 0.000 2.353 -3 I HA -0.153 4.016 4.170 -0.002 0.000 0.248 -3 I C 2.329 178.340 176.117 -0.176 0.000 1.119 -3 I CA 1.326 62.530 61.300 -0.159 0.000 1.417 -3 I CB -1.148 36.709 38.000 -0.240 0.000 1.078 -3 I HN 0.453 nan 8.210 nan 0.000 0.421 -2 E N 1.246 121.296 120.200 -0.251 0.000 2.085 -2 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 -2 E C 2.295 178.996 176.600 0.169 0.000 0.994 -2 E CA 1.448 57.783 56.400 -0.109 0.000 0.801 -2 E CB -0.224 29.402 29.700 -0.124 0.000 0.743 -2 E HN 0.479 nan 8.360 nan 0.000 0.453 -1 G N 0.465 109.351 108.800 0.144 0.000 2.470 -1 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.220 -1 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.220 -1 G C 1.485 176.450 174.900 0.109 0.000 1.121 -1 G CA 0.220 45.434 45.100 0.191 0.000 0.766 -1 G HN 0.152 nan 8.290 nan 0.000 0.553 0 R N -0.559 119.975 120.500 0.057 0.000 2.310 0 R HA 0.264 4.604 4.340 -0.002 0.000 0.202 0 R C 0.873 177.189 176.300 0.028 0.000 0.933 0 R CA -0.234 55.880 56.100 0.023 0.000 1.054 0 R CB -0.067 30.230 30.300 -0.004 0.000 0.985 0 R HN 0.376 nan 8.270 nan 0.000 0.489 1 M N 0.733 120.376 119.600 0.072 0.000 2.157 1 M HA 0.122 4.601 4.480 -0.002 0.000 0.304 1 M C 0.522 176.863 176.300 0.068 0.000 1.171 1 M CA -0.078 55.278 55.300 0.093 0.000 1.157 1 M CB 0.534 33.251 32.600 0.196 0.000 1.403 1 M HN -0.118 nan 8.290 nan 0.000 0.473 2 I N 1.647 122.280 120.570 0.105 0.000 2.662 2 I HA -0.034 4.135 4.170 -0.002 0.000 0.285 2 I C 0.029 176.213 176.117 0.110 0.000 1.161 2 I CA 0.803 62.161 61.300 0.096 0.000 1.415 2 I CB -0.122 37.957 38.000 0.131 0.000 1.385 2 I HN 0.522 nan 8.210 nan 0.000 0.552 3 R N 7.070 127.553 120.500 -0.027 0.000 2.575 3 R HA 0.691 5.030 4.340 -0.002 0.000 0.293 3 R C -1.158 175.085 176.300 -0.095 0.000 0.983 3 R CA -0.712 55.272 56.100 -0.193 0.000 0.887 3 R CB 2.265 32.291 30.300 -0.457 0.000 1.184 3 R HN 0.514 nan 8.270 nan 0.000 0.445 4 I N 4.171 124.721 120.570 -0.033 0.000 2.418 4 I HA 0.319 4.488 4.170 -0.002 0.000 0.287 4 I C -0.701 175.330 176.117 -0.143 0.000 1.008 4 I CA -0.852 60.413 61.300 -0.059 0.000 1.104 4 I CB 1.838 39.878 38.000 0.065 0.000 1.264 4 I HN 0.361 nan 8.210 nan 0.000 0.438 5 L N 6.898 128.011 121.223 -0.183 0.000 2.343 5 L HA 0.546 4.885 4.340 -0.002 0.000 0.275 5 L C -1.475 175.265 176.870 -0.217 0.000 1.056 5 L CA -0.154 54.661 54.840 -0.042 0.000 0.804 5 L CB 1.157 43.253 42.059 0.062 0.000 1.203 5 L HN 0.378 nan 8.230 nan 0.000 0.440 6 Y N 4.007 124.400 120.300 0.155 0.000 2.406 6 Y HA 0.475 5.024 4.550 -0.002 0.000 0.340 6 Y C -0.686 175.269 175.900 0.091 0.000 0.975 6 Y CA -0.762 57.387 58.100 0.082 0.000 1.056 6 Y CB 1.683 40.196 38.460 0.088 0.000 1.210 6 Y HN 0.314 nan 8.280 nan 0.000 0.448 7 L N 5.159 126.473 121.223 0.153 0.000 2.276 7 L HA 0.525 4.864 4.340 -0.002 0.000 0.286 7 L C -0.824 176.098 176.870 0.086 0.000 1.061 7 L CA -0.502 54.414 54.840 0.127 0.000 0.807 7 L CB 0.672 42.783 42.059 0.085 0.000 1.177 7 L HN 0.472 nan 8.230 nan 0.000 0.429 8 L N 4.375 125.658 121.223 0.099 0.000 2.362 8 L HA 0.627 4.966 4.340 -0.002 0.000 0.275 8 L C -0.584 176.285 176.870 -0.001 0.000 0.998 8 L CA -0.832 54.034 54.840 0.043 0.000 0.820 8 L CB 2.175 44.302 42.059 0.114 0.000 1.270 8 L HN 0.244 nan 8.230 nan 0.000 0.415 9 V N 2.427 122.274 119.914 -0.111 0.000 2.459 9 V HA 0.328 4.447 4.120 -0.002 0.000 0.295 9 V C 0.146 176.026 176.094 -0.357 0.000 1.029 9 V CA -0.941 61.234 62.300 -0.209 0.000 0.874 9 V CB 1.704 33.434 31.823 -0.156 0.000 0.985 9 V HN 0.793 nan 8.190 nan 0.000 0.438 10 K N 4.804 124.812 120.400 -0.654 0.000 2.219 10 K HA 0.385 4.704 4.320 -0.002 0.000 0.258 10 K C -2.657 173.711 176.600 -0.386 0.000 1.008 10 K CA -1.334 54.515 56.287 -0.730 0.000 0.928 10 K CB 0.195 31.982 32.500 -1.188 0.000 0.983 10 K HN 0.328 nan 8.250 nan 0.000 0.484 11 P HA -0.055 nan 4.420 nan 0.000 0.265 11 P C -0.020 177.156 177.300 -0.206 0.000 1.193 11 P CA 0.071 63.041 63.100 -0.216 0.000 0.765 11 P CB 0.836 32.418 31.700 -0.196 0.000 0.823 12 E N 2.949 123.052 120.200 -0.161 0.000 2.130 12 E HA -0.237 4.112 4.350 -0.002 0.000 0.196 12 E C 1.476 177.999 176.600 -0.129 0.000 0.998 12 E CA 2.408 58.724 56.400 -0.140 0.000 0.806 12 E CB -0.581 29.061 29.700 -0.097 0.000 0.738 12 E HN 0.437 nan 8.360 nan 0.000 0.459 13 S N -0.771 114.864 115.700 -0.109 0.000 2.470 13 S HA 0.011 4.480 4.470 -0.002 0.000 0.225 13 S C 1.107 175.655 174.600 -0.087 0.000 1.006 13 S CA 0.089 58.240 58.200 -0.080 0.000 0.934 13 S CB -0.296 62.872 63.200 -0.054 0.000 0.778 13 S HN 0.328 nan 8.310 nan 0.000 0.517 14 M N 3.637 123.163 119.600 -0.123 0.000 2.211 14 M HA 0.288 4.767 4.480 -0.002 0.000 0.356 14 M C 0.124 176.351 176.300 -0.122 0.000 1.216 14 M CA -0.367 54.872 55.300 -0.102 0.000 1.134 14 M CB 1.021 33.555 32.600 -0.111 0.000 1.564 14 M HN 0.401 nan 8.290 nan 0.000 0.463 15 S N 2.390 118.061 115.700 -0.050 0.000 2.584 15 S HA 0.080 4.549 4.470 -0.002 0.000 0.270 15 S C 0.648 175.230 174.600 -0.030 0.000 1.346 15 S CA -0.199 57.975 58.200 -0.043 0.000 1.018 15 S CB 0.463 63.684 63.200 0.035 0.000 0.899 15 S HN 0.895 nan 8.310 nan 0.000 0.542 16 H N 0.414 119.524 119.070 0.068 0.000 2.387 16 H HA -0.091 4.464 4.556 -0.002 0.000 0.299 16 H C 2.180 177.604 175.328 0.161 0.000 1.099 16 H CA 2.073 58.194 56.048 0.122 0.000 1.315 16 H CB 0.016 29.824 29.762 0.077 0.000 1.380 16 H HN 0.899 nan 8.280 nan 0.000 0.513 17 E N 0.693 121.024 120.200 0.218 0.000 2.051 17 E HA -0.283 4.066 4.350 -0.002 0.000 0.192 17 E C 2.237 178.920 176.600 0.138 0.000 0.991 17 E CA 1.364 57.855 56.400 0.152 0.000 0.799 17 E CB 0.028 29.792 29.700 0.106 0.000 0.748 17 E HN 0.576 nan 8.360 nan 0.000 0.449 18 Q N -0.537 119.344 119.800 0.136 0.000 2.049 18 Q HA -0.166 4.173 4.340 -0.002 0.000 0.198 18 Q C 2.091 178.184 176.000 0.154 0.000 0.971 18 Q CA 1.267 57.145 55.803 0.125 0.000 0.833 18 Q CB -0.272 28.533 28.738 0.110 0.000 0.896 18 Q HN 0.343 nan 8.270 nan 0.000 0.434 19 F N 1.715 121.691 119.950 0.043 0.000 2.120 19 F HA -0.250 4.276 4.527 -0.002 0.000 0.300 19 F C 2.432 178.294 175.800 0.104 0.000 1.095 19 F CA 2.085 60.137 58.000 0.087 0.000 1.249 19 F CB -0.275 38.769 39.000 0.072 0.000 0.995 19 F HN 0.032 nan 8.300 nan 0.000 0.480 20 R N 0.677 121.235 120.500 0.098 0.000 2.083 20 R HA -0.196 4.143 4.340 -0.002 0.000 0.237 20 R C 2.278 178.527 176.300 -0.085 0.000 1.137 20 R CA 2.012 58.103 56.100 -0.015 0.000 0.951 20 R CB -0.318 30.034 30.300 0.086 0.000 0.851 20 R HN 0.274 nan 8.270 nan 0.000 0.434 21 K N -0.064 120.320 120.400 -0.027 0.000 2.097 21 K HA -0.128 4.191 4.320 -0.002 0.000 0.206 21 K C 1.994 178.541 176.600 -0.089 0.000 1.049 21 K CA 1.409 57.680 56.287 -0.027 0.000 0.933 21 K CB 0.001 32.516 32.500 0.024 0.000 0.717 21 K HN 0.255 nan 8.250 nan 0.000 0.442 22 E N 0.423 120.521 120.200 -0.169 0.000 2.152 22 E HA -0.130 4.220 4.350 -0.002 0.000 0.192 22 E C 2.159 178.320 176.600 -0.731 0.000 0.983 22 E CA 0.680 56.874 56.400 -0.344 0.000 0.818 22 E CB -0.396 29.080 29.700 -0.373 0.000 0.758 22 E HN 0.302 nan 8.360 nan 0.000 0.467 23 C N 0.517 119.428 119.300 -0.649 0.000 2.429 23 C HA -0.080 4.380 4.460 -0.002 0.000 0.277 23 C C 2.872 177.844 174.990 -0.031 0.000 1.262 23 C CA 0.429 59.228 59.018 -0.364 0.000 1.733 23 C CB -0.869 26.715 27.740 -0.260 0.000 2.010 23 C HN 0.195 nan 8.230 nan 0.000 0.483 24 V N 0.490 120.385 119.914 -0.031 0.000 2.343 24 V HA -0.193 3.926 4.120 -0.002 0.000 0.247 24 V C 2.419 178.585 176.094 0.119 0.000 1.051 24 V CA 2.013 64.356 62.300 0.073 0.000 1.036 24 V CB -0.727 31.109 31.823 0.022 0.000 0.654 24 V HN 0.456 nan 8.190 nan 0.000 0.451 25 V N -0.408 119.513 119.914 0.011 0.000 2.332 25 V HA -0.319 3.801 4.120 -0.002 0.000 0.248 25 V C 2.418 178.528 176.094 0.027 0.000 1.055 25 V CA 2.518 64.790 62.300 -0.048 0.000 1.038 25 V CB -0.853 30.854 31.823 -0.195 0.000 0.651 25 V HN 0.641 nan 8.190 nan 0.000 0.450 26 H N -1.021 118.056 119.070 0.011 0.000 2.389 26 H HA -0.158 4.397 4.556 -0.002 0.000 0.299 26 H C 1.868 177.484 175.328 0.481 0.000 1.081 26 H CA 1.853 58.075 56.048 0.290 0.000 1.345 26 H CB -0.244 29.683 29.762 0.275 0.000 1.393 26 H HN 0.430 nan 8.280 nan 0.000 0.520 27 F N 1.061 121.256 119.950 0.408 0.000 2.102 27 F HA -0.186 4.340 4.527 -0.002 0.000 0.298 27 F C 2.296 178.182 175.800 0.144 0.000 1.105 27 F CA 1.562 59.794 58.000 0.387 0.000 1.239 27 F CB -0.242 38.932 39.000 0.289 0.000 0.991 27 F HN 0.182 nan 8.300 nan 0.000 0.474 28 Q N -0.225 119.661 119.800 0.143 0.000 2.135 28 Q HA -0.232 4.107 4.340 -0.002 0.000 0.204 28 Q C 2.207 178.096 176.000 -0.186 0.000 0.981 28 Q CA 2.040 57.830 55.803 -0.022 0.000 0.856 28 Q CB -0.301 28.467 28.738 0.051 0.000 0.902 28 Q HN 0.503 nan 8.270 nan 0.000 0.425 29 M N 0.248 119.753 119.600 -0.158 0.000 2.374 29 M HA -0.105 4.374 4.480 -0.002 0.000 0.264 29 M C 2.219 178.197 176.300 -0.536 0.000 1.067 29 M CA 1.207 56.374 55.300 -0.222 0.000 1.103 29 M CB -0.110 32.485 32.600 -0.009 0.000 1.402 29 M HN 0.197 nan 8.290 nan 0.000 0.444 30 S N 0.413 115.689 115.700 -0.707 0.000 2.489 30 S HA 0.149 4.618 4.470 -0.002 0.000 0.228 30 S C 1.084 175.296 174.600 -0.646 0.000 0.995 30 S CA 0.129 57.727 58.200 -1.003 0.000 0.934 30 S CB -0.477 62.187 63.200 -0.893 0.000 0.771 30 S HN 0.354 nan 8.310 nan 0.000 0.522 31 A N 1.052 123.568 122.820 -0.508 0.000 2.548 31 A HA 0.494 4.813 4.320 -0.002 0.000 0.247 31 A C 1.532 178.957 177.584 -0.264 0.000 1.067 31 A CA 0.252 52.078 52.037 -0.350 0.000 0.757 31 A CB -1.198 17.650 19.000 -0.254 0.000 0.996 31 A HN 1.625 nan 8.150 nan 0.000 0.504 32 G N 1.478 110.153 108.800 -0.208 0.000 2.162 32 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.260 32 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.260 32 G C 0.377 175.194 174.900 -0.139 0.000 0.976 32 G CA 0.602 45.617 45.100 -0.143 0.000 0.655 32 G HN 1.590 nan 8.290 nan 0.000 0.533 33 M N 2.110 121.587 119.600 -0.204 0.000 2.327 33 M HA 0.437 4.916 4.480 -0.002 0.000 0.353 33 M C -1.776 174.503 176.300 -0.034 0.000 1.539 33 M CA -0.930 54.267 55.300 -0.170 0.000 1.039 33 M CB 0.274 32.696 32.600 -0.296 0.000 1.967 33 M HN -0.015 nan 8.290 nan 0.000 0.459 34 P HA 0.109 nan 4.420 nan 0.000 0.261 34 P C 0.640 178.042 177.300 0.170 0.000 1.183 34 P CA 1.198 64.335 63.100 0.062 0.000 0.761 34 P CB 0.447 32.168 31.700 0.034 0.000 0.785 35 G N 1.869 110.771 108.800 0.169 0.000 2.253 35 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.251 35 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.251 35 G C -0.189 174.900 174.900 0.315 0.000 0.998 35 G CA 0.011 45.266 45.100 0.260 0.000 0.621 35 G HN 0.602 nan 8.290 nan 0.000 0.524 36 L N 0.866 122.204 121.223 0.192 0.000 2.276 36 L HA 0.788 5.127 4.340 -0.002 0.000 0.286 36 L C 1.344 178.229 176.870 0.025 0.000 1.061 36 L CA -0.033 54.815 54.840 0.012 0.000 0.807 36 L CB 1.220 43.227 42.059 -0.087 0.000 1.177 36 L HN 0.288 nan 8.230 nan 0.000 0.429 37 H N 4.095 123.122 119.070 -0.071 0.000 2.415 37 H HA 0.265 4.820 4.556 -0.002 0.000 0.297 37 H C -0.071 175.223 175.328 -0.057 0.000 1.048 37 H CA 1.332 57.368 56.048 -0.019 0.000 1.365 37 H CB 0.397 30.180 29.762 0.034 0.000 1.421 37 H HN 0.604 nan 8.280 nan 0.000 0.533 38 K N -0.789 119.491 120.400 -0.201 0.000 2.557 38 K HA 0.227 4.546 4.320 -0.002 0.000 0.261 38 K C -2.274 174.433 176.600 0.178 0.000 0.932 38 K CA -0.960 55.181 56.287 -0.244 0.000 0.829 38 K CB 1.460 33.544 32.500 -0.694 0.000 1.358 38 K HN 0.061 nan 8.250 nan 0.000 0.430 39 Y N 1.830 122.172 120.300 0.070 0.000 2.442 39 Y HA 0.440 4.988 4.550 -0.002 0.000 0.344 39 Y C -1.388 174.774 175.900 0.436 0.000 0.976 39 Y CA -0.604 57.678 58.100 0.304 0.000 1.040 39 Y CB 1.999 40.569 38.460 0.182 0.000 1.228 39 Y HN 0.615 nan 8.280 nan 0.000 0.451 40 E N 4.107 124.232 120.200 -0.126 0.000 2.266 40 E HA 0.638 4.987 4.350 -0.002 0.000 0.268 40 E C -1.788 174.520 176.600 -0.487 0.000 0.879 40 E CA -1.136 55.179 56.400 -0.141 0.000 0.762 40 E CB 3.131 32.934 29.700 0.172 0.000 1.199 40 E HN 0.431 nan 8.360 nan 0.000 0.422 41 V N 3.116 122.886 119.914 -0.240 0.000 2.808 41 V HA 0.581 4.700 4.120 -0.002 0.000 0.308 41 V C -1.554 174.543 176.094 0.005 0.000 1.099 41 V CA -0.468 61.797 62.300 -0.059 0.000 0.920 41 V CB 1.849 33.754 31.823 0.136 0.000 1.014 41 V HN 0.632 nan 8.190 nan 0.000 0.425 42 R N 5.091 125.629 120.500 0.062 0.000 2.725 42 R HA 0.621 4.960 4.340 -0.002 0.000 0.277 42 R C -1.301 175.065 176.300 0.110 0.000 0.987 42 R CA -0.848 55.288 56.100 0.061 0.000 0.901 42 R CB 2.358 32.693 30.300 0.058 0.000 1.207 42 R HN 0.644 nan 8.270 nan 0.000 0.463 43 L N 1.818 123.104 121.223 0.104 0.000 2.436 43 L HA 0.276 4.615 4.340 -0.002 0.000 0.265 43 L C 0.026 176.972 176.870 0.126 0.000 1.168 43 L CA -0.721 54.211 54.840 0.153 0.000 0.815 43 L CB 1.096 43.239 42.059 0.141 0.000 1.109 43 L HN 0.285 nan 8.230 nan 0.000 0.462 44 V N 2.779 122.777 119.914 0.140 0.000 2.427 44 V HA 0.109 4.228 4.120 -0.002 0.000 0.268 44 V C 0.927 177.063 176.094 0.071 0.000 1.046 44 V CA 0.382 62.741 62.300 0.099 0.000 0.970 44 V CB 0.811 32.694 31.823 0.098 0.000 1.001 44 V HN 1.008 nan 8.190 nan 0.000 0.476 45 A N 4.183 127.034 122.820 0.052 0.000 2.063 45 A HA 0.651 4.970 4.320 -0.002 0.000 0.211 45 A C 1.057 178.653 177.584 0.020 0.000 1.177 45 A CA 0.755 52.810 52.037 0.030 0.000 0.759 45 A CB 0.261 19.277 19.000 0.027 0.000 0.857 45 A HN 0.959 nan 8.150 nan 0.000 0.468 46 G N -0.797 108.022 108.800 0.030 0.000 2.704 46 G HA2 0.481 4.440 3.960 -0.002 0.000 0.293 46 G HA3 0.481 4.440 3.960 -0.002 0.000 0.293 46 G C -1.530 173.396 174.900 0.043 0.000 1.421 46 G CA -0.572 44.544 45.100 0.027 0.000 0.870 46 G HN 0.044 nan 8.290 nan 0.000 0.492 47 N N 2.049 120.774 118.700 0.043 0.000 2.791 47 N HA 0.261 5.000 4.740 -0.002 0.000 0.265 47 N C -2.760 172.783 175.510 0.055 0.000 1.580 47 N CA -0.765 52.328 53.050 0.072 0.000 0.809 47 N CB 2.322 40.858 38.487 0.082 0.000 1.178 47 N HN 0.293 nan 8.380 nan 0.000 0.499 48 P HA 0.092 nan 4.420 nan 0.000 0.271 48 P C 0.802 178.107 177.300 0.009 0.000 1.218 48 P CA 0.069 63.182 63.100 0.021 0.000 0.780 48 P CB 0.909 32.628 31.700 0.032 0.000 0.901 49 T N -3.656 110.844 114.554 -0.089 0.000 3.040 49 T HA 0.041 4.390 4.350 -0.002 0.000 0.266 49 T C 0.281 174.920 174.700 -0.101 0.000 1.005 49 T CA -0.273 61.687 62.100 -0.234 0.000 0.906 49 T CB -0.483 68.070 68.868 -0.525 0.000 1.082 49 T HN 0.351 nan 8.240 nan 0.000 0.531 50 D N 2.502 122.890 120.400 -0.021 0.000 2.845 50 D HA 0.072 4.711 4.640 -0.002 0.000 0.235 50 D C 1.371 177.723 176.300 0.086 0.000 1.158 50 D CA -0.173 53.838 54.000 0.019 0.000 0.990 50 D CB 0.192 40.998 40.800 0.010 0.000 1.094 50 D HN 0.395 nan 8.370 nan 0.000 0.486 51 T N -1.608 113.024 114.554 0.129 0.000 2.833 51 T HA -0.240 4.109 4.350 -0.002 0.000 0.269 51 T C 1.257 176.167 174.700 0.350 0.000 1.054 51 T CA 1.711 63.937 62.100 0.210 0.000 1.135 51 T CB -0.890 68.096 68.868 0.197 0.000 0.869 51 T HN 0.772 nan 8.240 nan 0.000 0.466 52 H N -0.864 118.226 119.070 0.034 0.000 3.863 52 H HA -0.186 4.369 4.556 -0.001 0.000 0.160 52 H C -0.118 175.225 175.328 0.025 0.000 0.870 52 H CA 0.814 56.876 56.048 0.023 0.000 1.247 52 H CB -2.418 27.353 29.762 0.016 0.000 0.921 52 H HN 0.921 nan 8.280 nan 0.000 0.421 53 V N -3.838 115.818 119.914 -0.430 0.000 3.040 53 V HA 0.795 4.914 4.120 -0.002 0.000 0.312 53 V C -2.757 173.280 176.094 -0.095 0.000 1.115 53 V CA -2.337 59.762 62.300 -0.335 0.000 0.998 53 V CB 2.374 33.953 31.823 -0.406 0.000 1.042 53 V HN 0.054 nan 8.190 nan 0.000 0.433 54 P HA 0.111 nan 4.420 nan 0.000 0.265 54 P C -1.240 176.096 177.300 0.060 0.000 1.193 54 P CA 0.467 63.576 63.100 0.014 0.000 0.765 54 P CB -0.116 31.580 31.700 -0.007 0.000 0.823 55 Y N 4.515 124.803 120.300 -0.020 0.000 2.359 55 Y HA 0.337 4.886 4.550 -0.001 0.000 0.330 55 Y C -0.453 175.443 175.900 -0.006 0.000 1.143 55 Y CA -0.513 57.582 58.100 -0.008 0.000 1.318 55 Y CB 0.402 38.862 38.460 -0.000 0.000 1.234 55 Y HN 0.207 nan 8.280 nan 0.000 0.522 56 L N 7.020 127.848 121.223 -0.659 0.000 2.272 56 L HA 0.331 4.670 4.340 -0.002 0.000 0.289 56 L C -1.011 175.360 176.870 -0.831 0.000 1.032 56 L CA -0.238 54.284 54.840 -0.530 0.000 0.810 56 L CB 0.678 42.554 42.059 -0.304 0.000 1.205 56 L HN 0.693 nan 8.230 nan 0.000 0.422 57 D N 3.471 123.600 120.400 -0.453 0.000 2.274 57 D HA 0.254 4.893 4.640 -0.002 0.000 0.239 57 D C 0.421 176.652 176.300 -0.116 0.000 1.104 57 D CA -0.115 53.750 54.000 -0.224 0.000 0.840 57 D CB 1.624 42.451 40.800 0.045 0.000 1.100 57 D HN 0.387 nan 8.370 nan 0.000 0.477 58 V N 1.492 121.360 119.914 -0.076 0.000 3.253 58 V HA 0.584 4.703 4.120 -0.002 0.000 0.320 58 V C 0.916 177.011 176.094 0.001 0.000 1.442 58 V CA 0.504 62.786 62.300 -0.030 0.000 1.097 58 V CB -0.301 31.511 31.823 -0.018 0.000 1.008 58 V HN 0.755 nan 8.190 nan 0.000 0.463 59 G N 1.242 110.054 108.800 0.020 0.000 2.642 59 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.231 59 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.231 59 G C -0.276 174.643 174.900 0.033 0.000 1.338 59 G CA 0.030 45.146 45.100 0.026 0.000 0.883 59 G HN 0.761 nan 8.290 nan 0.000 0.570 60 R N -0.051 120.460 120.500 0.019 0.000 2.221 60 R HA 0.512 4.851 4.340 -0.002 0.000 0.327 60 R C -0.157 176.147 176.300 0.008 0.000 1.033 60 R CA -0.730 55.384 56.100 0.022 0.000 0.887 60 R CB 0.151 30.460 30.300 0.016 0.000 1.057 60 R HN 0.402 nan 8.270 nan 0.000 0.455 61 I N 4.067 124.654 120.570 0.028 0.000 2.404 61 I HA 0.143 4.312 4.170 -0.002 0.000 0.293 61 I C 0.509 176.653 176.117 0.046 0.000 0.992 61 I CA -0.376 60.942 61.300 0.031 0.000 1.149 61 I CB 1.815 39.852 38.000 0.061 0.000 1.315 61 I HN 0.673 nan 8.210 nan 0.000 0.446 62 D N 3.875 124.291 120.400 0.027 0.000 2.324 62 D HA 0.264 4.903 4.640 -0.002 0.000 0.212 62 D C 0.568 177.034 176.300 0.278 0.000 0.984 62 D CA 0.704 54.748 54.000 0.074 0.000 0.885 62 D CB 1.281 41.937 40.800 -0.240 0.000 0.996 62 D HN 0.606 nan 8.370 nan 0.000 0.505 63 A N 0.326 123.325 122.820 0.298 0.000 2.609 63 A HA 0.582 4.901 4.320 -0.002 0.000 0.291 63 A C -1.571 176.151 177.584 0.231 0.000 1.096 63 A CA -0.596 51.631 52.037 0.317 0.000 0.684 63 A CB 1.567 20.832 19.000 0.442 0.000 1.282 63 A HN -0.064 nan 8.150 nan 0.000 0.412 64 I N 1.134 121.825 120.570 0.202 0.000 2.433 64 I HA 0.614 4.783 4.170 -0.002 0.000 0.292 64 I C 0.634 176.873 176.117 0.204 0.000 1.001 64 I CA -0.241 61.175 61.300 0.194 0.000 1.119 64 I CB 0.864 38.957 38.000 0.155 0.000 1.289 64 I HN 0.816 nan 8.210 nan 0.000 0.438 65 G N 3.985 112.951 108.800 0.277 0.000 2.511 65 G HA2 0.694 4.653 3.960 -0.002 0.000 0.318 65 G HA3 0.694 4.653 3.960 -0.002 0.000 0.318 65 G C -1.340 173.791 174.900 0.386 0.000 1.210 65 G CA -0.380 44.900 45.100 0.300 0.000 0.969 65 G HN 0.629 nan 8.290 nan 0.000 0.484 66 E N -0.841 119.560 120.200 0.335 0.000 2.354 66 E HA 0.460 4.809 4.350 -0.002 0.000 0.283 66 E C -1.566 175.294 176.600 0.433 0.000 0.938 66 E CA -0.648 55.928 56.400 0.292 0.000 0.777 66 E CB 1.915 31.601 29.700 -0.023 0.000 1.222 66 E HN 0.559 nan 8.360 nan 0.000 0.423 67 C N 3.937 123.446 119.300 0.349 0.000 2.507 67 C HA 0.587 5.047 4.460 -0.002 0.000 0.319 67 C C -0.888 174.059 174.990 -0.073 0.000 1.208 67 C CA -0.562 58.630 59.018 0.290 0.000 1.619 67 C CB 0.615 28.540 27.740 0.310 0.000 2.230 67 C HN 0.610 nan 8.230 nan 0.000 0.492 68 W N 1.960 123.053 121.300 -0.346 0.000 2.587 68 W HA 0.596 5.256 4.660 -0.000 0.000 0.324 68 W C -1.293 174.877 176.519 -0.582 0.000 1.040 68 W CA -0.414 56.784 57.345 -0.244 0.000 1.222 68 W CB 1.532 31.012 29.460 0.034 0.000 1.381 68 W HN 0.516 nan 8.180 nan 0.000 0.483 69 F N 0.786 120.914 119.950 0.296 0.000 2.529 69 F HA 0.365 4.891 4.527 -0.001 0.000 0.320 69 F C 0.883 176.774 175.800 0.153 0.000 1.118 69 F CA -0.781 57.347 58.000 0.213 0.000 0.915 69 F CB 1.511 40.632 39.000 0.203 0.000 1.161 69 F HN 0.457 nan 8.300 nan 0.000 0.445 70 A N 1.720 124.695 122.820 0.260 0.000 2.119 70 A HA 0.292 4.611 4.320 -0.002 0.000 0.217 70 A C 0.656 178.301 177.584 0.101 0.000 1.153 70 A CA 1.205 53.299 52.037 0.095 0.000 0.692 70 A CB -0.372 18.627 19.000 -0.001 0.000 0.799 70 A HN 0.753 nan 8.150 nan 0.000 0.458 71 S N -2.825 112.973 115.700 0.164 0.000 2.611 71 S HA 0.341 4.810 4.470 -0.002 0.000 0.268 71 S C 0.111 174.798 174.600 0.145 0.000 1.156 71 S CA -0.151 58.119 58.200 0.117 0.000 0.817 71 S CB 0.373 63.626 63.200 0.088 0.000 1.122 71 S HN 0.188 nan 8.310 nan 0.000 0.466 72 E N 0.750 121.009 120.200 0.097 0.000 2.085 72 E HA -0.183 4.166 4.350 -0.002 0.000 0.194 72 E C 1.322 178.005 176.600 0.139 0.000 0.994 72 E CA 1.790 58.251 56.400 0.103 0.000 0.801 72 E CB -0.225 29.511 29.700 0.059 0.000 0.743 72 E HN 0.723 nan 8.360 nan 0.000 0.453 73 E N 0.603 120.868 120.200 0.108 0.000 2.110 73 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 73 E C 2.104 178.775 176.600 0.119 0.000 0.988 73 E CA 0.838 57.295 56.400 0.095 0.000 0.804 73 E CB 0.036 29.779 29.700 0.070 0.000 0.745 73 E HN 0.146 nan 8.360 nan 0.000 0.458 74 Q N -0.693 119.203 119.800 0.159 0.000 2.123 74 Q HA -0.119 4.220 4.340 -0.002 0.000 0.199 74 Q C 2.015 178.158 176.000 0.239 0.000 0.966 74 Q CA 0.972 56.895 55.803 0.200 0.000 0.845 74 Q CB -0.391 28.488 28.738 0.235 0.000 0.907 74 Q HN 0.424 nan 8.270 nan 0.000 0.439 75 Y N 2.172 122.513 120.300 0.068 0.000 2.165 75 Y HA -0.252 4.296 4.550 -0.002 0.000 0.286 75 Y C 2.204 178.104 175.900 0.001 0.000 1.155 75 Y CA 1.662 59.673 58.100 -0.149 0.000 1.164 75 Y CB 0.072 38.348 38.460 -0.306 0.000 0.978 75 Y HN 0.077 nan 8.280 nan 0.000 0.513 76 Q N -0.402 119.415 119.800 0.027 0.000 2.119 76 Q HA -0.136 4.203 4.340 -0.002 0.000 0.201 76 Q C 2.573 178.543 176.000 -0.050 0.000 0.972 76 Q CA 1.548 57.323 55.803 -0.047 0.000 0.847 76 Q CB -0.923 27.833 28.738 0.031 0.000 0.903 76 Q HN 0.467 nan 8.270 nan 0.000 0.433 77 V N 0.742 120.669 119.914 0.022 0.000 2.255 77 V HA -0.299 3.820 4.120 -0.002 0.000 0.247 77 V C 2.135 178.249 176.094 0.033 0.000 1.051 77 V CA 2.139 64.459 62.300 0.033 0.000 1.018 77 V CB -0.847 31.020 31.823 0.074 0.000 0.641 77 V HN 0.335 nan 8.190 nan 0.000 0.445 78 Y N -0.205 120.047 120.300 -0.080 0.000 2.097 78 Y HA -0.306 4.243 4.550 -0.002 0.000 0.282 78 Y C 2.539 178.307 175.900 -0.220 0.000 1.152 78 Y CA 2.123 60.168 58.100 -0.092 0.000 1.136 78 Y CB -0.299 38.171 38.460 0.016 0.000 0.975 78 Y HN 0.118 nan 8.280 nan 0.000 0.498 79 M N 0.642 120.023 119.600 -0.366 0.000 2.202 79 M HA -0.217 4.262 4.480 -0.002 0.000 0.262 79 M C 1.733 177.828 176.300 -0.343 0.000 1.063 79 M CA 1.637 56.644 55.300 -0.489 0.000 1.097 79 M CB -1.050 31.284 32.600 -0.444 0.000 1.382 79 M HN 0.457 nan 8.290 nan 0.000 0.413 80 E N -0.389 119.676 120.200 -0.225 0.000 2.442 80 E HA 0.014 4.363 4.350 -0.002 0.000 0.195 80 E C 0.470 176.979 176.600 -0.152 0.000 1.030 80 E CA -0.013 56.292 56.400 -0.159 0.000 0.869 80 E CB 0.154 29.797 29.700 -0.096 0.000 0.857 80 E HN 0.407 nan 8.360 nan 0.000 0.505 81 S N 1.026 116.618 115.700 -0.180 0.000 2.481 81 S HA 0.038 4.507 4.470 -0.002 0.000 0.276 81 S C 0.547 175.063 174.600 -0.141 0.000 1.247 81 S CA -0.719 57.401 58.200 -0.134 0.000 1.053 81 S CB 1.128 64.268 63.200 -0.100 0.000 0.925 81 S HN -0.083 nan 8.310 nan 0.000 0.491 82 D N 2.400 122.745 120.400 -0.092 0.000 2.190 82 D HA -0.147 4.492 4.640 -0.002 0.000 0.200 82 D C 1.669 177.937 176.300 -0.053 0.000 0.992 82 D CA 1.565 55.523 54.000 -0.070 0.000 0.854 82 D CB -0.344 40.429 40.800 -0.045 0.000 0.936 82 D HN 0.796 nan 8.370 nan 0.000 0.462 83 I N -0.505 120.034 120.570 -0.052 0.000 2.546 83 I HA -0.067 4.102 4.170 -0.002 0.000 0.255 83 I C 1.986 178.102 176.117 -0.002 0.000 1.163 83 I CA 1.050 62.333 61.300 -0.030 0.000 1.457 83 I CB -0.207 37.763 38.000 -0.050 0.000 1.092 83 I HN -0.186 nan 8.210 nan 0.000 0.434 84 R N 0.867 121.329 120.500 -0.063 0.000 2.092 84 R HA -0.173 4.166 4.340 -0.002 0.000 0.231 84 R C 2.216 178.505 176.300 -0.019 0.000 1.119 84 R CA 1.383 57.454 56.100 -0.048 0.000 0.970 84 R CB -0.157 29.866 30.300 -0.461 0.000 0.864 84 R HN 0.278 nan 8.270 nan 0.000 0.440 85 K N 0.306 120.635 120.400 -0.119 0.000 2.097 85 K HA -0.041 4.278 4.320 -0.002 0.000 0.206 85 K C 1.792 178.450 176.600 0.097 0.000 1.049 85 K CA 1.556 57.794 56.287 -0.082 0.000 0.933 85 K CB -0.189 32.256 32.500 -0.093 0.000 0.717 85 K HN 0.286 nan 8.250 nan 0.000 0.442 86 A N -0.586 122.306 122.820 0.120 0.000 1.930 86 A HA -0.148 4.172 4.320 -0.002 0.000 0.217 86 A C 1.967 179.744 177.584 0.321 0.000 1.175 86 A CA 1.294 53.432 52.037 0.169 0.000 0.627 86 A CB -0.952 18.115 19.000 0.111 0.000 0.815 86 A HN 0.617 nan 8.150 nan 0.000 0.443 87 W N 0.011 121.399 121.300 0.146 0.000 2.358 87 W HA -0.132 4.528 4.660 -0.001 0.000 0.303 87 W C 1.536 178.323 176.519 0.446 0.000 1.208 87 W CA 1.448 58.925 57.345 0.220 0.000 1.274 87 W CB -0.649 28.883 29.460 0.121 0.000 1.138 87 W HN 0.300 nan 8.180 nan 0.000 0.515 88 F N 1.218 121.267 119.950 0.165 0.000 2.293 88 F HA -0.156 4.369 4.527 -0.003 0.000 0.300 88 F C 2.380 178.208 175.800 0.046 0.000 1.086 88 F CA 1.576 59.580 58.000 0.006 0.000 1.375 88 F CB -1.007 37.983 39.000 -0.017 0.000 1.045 88 F HN -0.146 nan 8.300 nan 0.000 0.516 89 E N -0.746 119.623 120.200 0.282 0.000 2.051 89 E HA -0.257 4.093 4.350 -0.002 0.000 0.192 89 E C 2.121 178.857 176.600 0.226 0.000 0.991 89 E CA 1.529 58.048 56.400 0.200 0.000 0.799 89 E CB -0.822 28.981 29.700 0.171 0.000 0.748 89 E HN 0.495 nan 8.360 nan 0.000 0.449 90 H N 0.145 119.351 119.070 0.227 0.000 2.352 90 H HA -0.080 4.475 4.556 -0.001 0.000 0.299 90 H C 2.018 177.531 175.328 0.308 0.000 1.097 90 H CA 2.200 58.426 56.048 0.296 0.000 1.311 90 H CB -0.534 29.439 29.762 0.352 0.000 1.377 90 H HN 0.203 nan 8.280 nan 0.000 0.504 91 G N 0.342 109.136 108.800 -0.011 0.000 2.469 91 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.220 91 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.220 91 G C 1.630 176.304 174.900 -0.377 0.000 1.136 91 G CA 0.982 45.827 45.100 -0.424 0.000 0.759 91 G HN 0.430 nan 8.290 nan 0.000 0.562 92 K N -0.961 119.355 120.400 -0.141 0.000 2.209 92 K HA -0.081 4.238 4.320 -0.002 0.000 0.204 92 K C 2.128 178.710 176.600 -0.030 0.000 1.048 92 K CA 1.026 57.261 56.287 -0.086 0.000 0.940 92 K CB -0.232 32.272 32.500 0.007 0.000 0.729 92 K HN 0.437 nan 8.250 nan 0.000 0.451 93 Y N 0.462 120.700 120.300 -0.102 0.000 2.243 93 Y HA -0.144 4.405 4.550 -0.002 0.000 0.293 93 Y C 1.512 177.405 175.900 -0.012 0.000 1.124 93 Y CA 1.004 59.081 58.100 -0.038 0.000 1.159 93 Y CB 0.056 38.526 38.460 0.016 0.000 1.008 93 Y HN 0.098 nan 8.280 nan 0.000 0.527 94 F N -1.371 118.323 119.950 -0.427 0.000 2.682 94 F HA 0.458 4.985 4.527 -0.000 0.000 0.308 94 F C -0.492 175.216 175.800 -0.154 0.000 1.093 94 F CA -0.620 57.142 58.000 -0.396 0.000 1.244 94 F CB -0.231 38.555 39.000 -0.357 0.000 1.052 94 F HN -0.252 nan 8.300 nan 0.000 0.573 95 I N 1.884 121.932 120.570 -0.870 0.000 2.328 95 I HA 0.362 4.531 4.170 -0.002 0.000 0.287 95 I C 1.391 177.278 176.117 -0.383 0.000 1.012 95 I CA -0.605 60.283 61.300 -0.686 0.000 1.195 95 I CB 1.440 38.944 38.000 -0.827 0.000 1.350 95 I HN 0.283 nan 8.210 nan 0.000 0.464 96 G N 5.358 113.983 108.800 -0.292 0.000 2.394 96 G HA2 -0.024 3.935 3.960 -0.002 0.000 0.214 96 G HA3 -0.024 3.935 3.960 -0.002 0.000 0.214 96 G C 0.469 175.260 174.900 -0.183 0.000 1.176 96 G CA 0.582 45.550 45.100 -0.219 0.000 0.786 96 G HN 0.610 nan 8.290 nan 0.000 0.533 97 Q N -1.398 118.293 119.800 -0.181 0.000 2.418 97 Q HA 0.667 5.006 4.340 -0.002 0.000 0.282 97 Q C -2.048 173.872 176.000 -0.134 0.000 1.044 97 Q CA -0.775 54.945 55.803 -0.138 0.000 0.813 97 Q CB 2.944 31.616 28.738 -0.110 0.000 1.428 97 Q HN 0.152 nan 8.270 nan 0.000 0.402 98 L N 1.551 122.709 121.223 -0.108 0.000 2.455 98 L HA 0.639 4.978 4.340 -0.002 0.000 0.264 98 L C -1.982 174.843 176.870 -0.074 0.000 0.968 98 L CA -0.423 54.371 54.840 -0.076 0.000 0.827 98 L CB 2.023 44.030 42.059 -0.086 0.000 1.317 98 L HN 0.496 nan 8.230 nan 0.000 0.407 99 K N 6.023 126.363 120.400 -0.101 0.000 2.483 99 K HA 0.728 5.047 4.320 -0.002 0.000 0.256 99 K C -2.859 173.508 176.600 -0.388 0.000 0.961 99 K CA -2.080 54.046 56.287 -0.268 0.000 0.873 99 K CB 1.692 33.969 32.500 -0.372 0.000 1.107 99 K HN 0.276 nan 8.250 nan 0.000 0.432 100 P HA 0.371 nan 4.420 nan 0.000 0.292 100 P C -1.161 175.773 177.300 -0.610 0.000 1.283 100 P CA -0.405 62.360 63.100 -0.557 0.000 0.835 100 P CB 0.593 32.099 31.700 -0.324 0.000 1.017 101 F N 0.723 120.504 119.950 -0.282 0.000 2.507 101 F HA 0.284 4.811 4.527 -0.002 0.000 0.328 101 F C 0.082 175.767 175.800 -0.193 0.000 1.136 101 F CA -1.050 56.843 58.000 -0.179 0.000 0.930 101 F CB 1.536 40.453 39.000 -0.139 0.000 1.166 101 F HN -0.063 nan 8.300 nan 0.000 0.436 102 V N 3.067 123.004 119.914 0.040 0.000 2.455 102 V HA 0.328 4.447 4.120 -0.002 0.000 0.273 102 V C 0.400 176.488 176.094 -0.010 0.000 1.045 102 V CA -0.416 61.875 62.300 -0.016 0.000 0.976 102 V CB 1.058 32.860 31.823 -0.034 0.000 0.993 102 V HN 0.886 nan 8.190 nan 0.000 0.475 103 T N 1.958 116.485 114.554 -0.045 0.000 2.944 103 T HA 0.659 5.008 4.350 -0.002 0.000 0.284 103 T C -0.514 174.151 174.700 -0.058 0.000 1.010 103 T CA -0.769 61.294 62.100 -0.062 0.000 1.025 103 T CB 2.156 70.967 68.868 -0.094 0.000 1.079 103 T HN 0.720 nan 8.240 nan 0.000 0.516 104 E N 0.536 120.704 120.200 -0.055 0.000 2.246 104 E HA 0.359 4.708 4.350 -0.002 0.000 0.266 104 E C -1.152 175.424 176.600 -0.040 0.000 0.880 104 E CA -0.615 55.760 56.400 -0.043 0.000 0.762 104 E CB 1.567 31.246 29.700 -0.035 0.000 1.180 104 E HN 0.644 nan 8.360 nan 0.000 0.416 105 E N 2.984 123.166 120.200 -0.031 0.000 2.349 105 E HA 0.189 4.538 4.350 -0.002 0.000 0.265 105 E C 0.331 176.920 176.600 -0.018 0.000 1.064 105 E CA 0.076 56.463 56.400 -0.022 0.000 0.886 105 E CB 1.063 30.757 29.700 -0.011 0.000 1.036 105 E HN 0.526 nan 8.360 nan 0.000 0.413 106 L N 1.011 122.225 121.223 -0.015 0.000 2.701 106 L HA 0.242 4.581 4.340 -0.002 0.000 0.238 106 L C 0.066 176.932 176.870 -0.007 0.000 1.106 106 L CA -0.162 54.670 54.840 -0.013 0.000 0.898 106 L CB 0.361 42.411 42.059 -0.016 0.000 1.188 106 L HN 0.367 nan 8.230 nan 0.000 0.508 107 V N 0.000 119.912 119.914 -0.003 0.000 2.409 107 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 107 V CA 0.000 62.300 62.300 0.001 0.000 1.235 107 V CB 0.000 31.825 31.823 0.003 0.000 1.184 107 V HN 0.000 nan 8.190 nan 0.000 0.556