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 2arj_1_R DATA FIRST_RESID 4 DATA SEQUENCE APELRIFPKK MDAELGQKVD LVcEVLGSVS QGCSWLFQNS SSKLPQPTFV DATA SEQUENCE VYMASSHNKI TWDEKXXXXK LFSAMRDTNN KYVLTLNKFS KENEGYYFcS DATA SEQUENCE VISNSVMYFS SVVPVLQKVN 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.471 177.584 -0.189 0.000 1.274 4 A CA 0.000 51.982 52.037 -0.092 0.000 0.836 4 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 5 P HA 0.470 nan 4.420 nan 0.000 0.275 5 P C -0.768 176.309 177.300 -0.372 0.000 1.228 5 P CA 0.134 62.995 63.100 -0.397 0.000 0.786 5 P CB 0.980 32.357 31.700 -0.539 0.000 0.927 6 E N 2.349 122.435 120.200 -0.190 0.000 2.293 6 E HA 0.481 4.831 4.350 -0.000 0.000 0.270 6 E C -1.313 175.254 176.600 -0.056 0.000 0.879 6 E CA -1.000 55.345 56.400 -0.091 0.000 0.756 6 E CB 1.518 31.201 29.700 -0.030 0.000 1.208 6 E HN 0.331 nan 8.360 nan 0.000 0.428 7 L N 2.300 123.515 121.223 -0.013 0.000 2.307 7 L HA 0.564 4.904 4.340 -0.000 0.000 0.284 7 L C 0.031 176.928 176.870 0.044 0.000 1.023 7 L CA -1.118 53.724 54.840 0.003 0.000 0.810 7 L CB 1.323 43.375 42.059 -0.012 0.000 1.231 7 L HN 0.327 nan 8.230 nan 0.000 0.423 8 R N 3.631 124.168 120.500 0.061 0.000 2.288 8 R HA 0.475 4.815 4.340 -0.000 0.000 0.326 8 R C -0.731 175.660 176.300 0.150 0.000 0.959 8 R CA -0.916 55.245 56.100 0.102 0.000 0.834 8 R CB 1.419 31.779 30.300 0.100 0.000 1.157 8 R HN 0.435 nan 8.270 nan 0.000 0.470 9 I N 1.145 121.820 120.570 0.175 0.000 2.581 9 I HA 0.457 4.627 4.170 -0.000 0.000 0.288 9 I C 0.053 176.353 176.117 0.304 0.000 1.047 9 I CA -0.740 60.714 61.300 0.256 0.000 1.374 9 I CB 0.133 38.295 38.000 0.270 0.000 1.423 9 I HN 0.374 nan 8.210 nan 0.000 0.549 10 F N 6.232 126.286 119.950 0.174 0.000 2.569 10 F HA 0.761 5.288 4.527 0.000 0.000 0.312 10 F C -2.654 173.222 175.800 0.126 0.000 1.109 10 F CA -1.957 56.118 58.000 0.125 0.000 0.919 10 F CB 2.148 41.205 39.000 0.094 0.000 1.211 10 F HN 0.387 nan 8.300 nan 0.000 0.446 11 P HA 0.291 nan 4.420 nan 0.000 0.328 11 P C -0.224 176.896 177.300 -0.300 0.000 1.305 11 P CA -0.258 62.322 63.100 -0.866 0.000 0.745 11 P CB 1.112 32.352 31.700 -0.767 0.000 1.462 12 K N -0.980 119.259 120.400 -0.269 0.000 2.186 12 K HA 0.003 4.323 4.320 -0.000 0.000 0.202 12 K C 0.825 177.411 176.600 -0.023 0.000 1.052 12 K CA 1.044 57.281 56.287 -0.083 0.000 0.965 12 K CB 0.101 32.560 32.500 -0.069 0.000 0.746 12 K HN 0.384 nan 8.250 nan 0.000 0.457 13 K N -0.528 119.835 120.400 -0.063 0.000 2.579 13 K HA 0.282 4.602 4.320 -0.000 0.000 0.284 13 K C -1.825 174.736 176.600 -0.064 0.000 0.990 13 K CA -0.876 55.399 56.287 -0.019 0.000 0.880 13 K CB 1.478 33.974 32.500 -0.006 0.000 1.488 13 K HN -0.135 nan 8.250 nan 0.000 0.425 14 M N 2.614 122.180 119.600 -0.057 0.000 2.122 14 M HA 0.295 4.775 4.480 -0.000 0.000 0.269 14 M C -2.044 174.167 176.300 -0.147 0.000 0.954 14 M CA -0.375 54.856 55.300 -0.115 0.000 0.998 14 M CB 1.510 34.024 32.600 -0.144 0.000 1.755 14 M HN 0.561 nan 8.290 nan 0.000 0.459 15 D N 4.272 124.592 120.400 -0.133 0.000 2.453 15 D HA 0.457 5.097 4.640 -0.000 0.000 0.223 15 D C -0.407 175.765 176.300 -0.213 0.000 1.183 15 D CA 0.202 54.120 54.000 -0.135 0.000 0.933 15 D CB 0.644 41.401 40.800 -0.072 0.000 1.038 15 D HN 0.667 nan 8.370 nan 0.000 0.513 16 A N 3.023 125.601 122.820 -0.404 0.000 2.301 16 A HA 0.256 4.576 4.320 -0.000 0.000 0.298 16 A C 0.642 178.027 177.584 -0.333 0.000 1.185 16 A CA -0.669 51.008 52.037 -0.600 0.000 0.830 16 A CB 0.953 19.079 19.000 -1.456 0.000 1.112 16 A HN 0.278 nan 8.150 nan 0.000 0.508 17 E N 1.596 121.703 120.200 -0.154 0.000 2.390 17 E HA 0.193 4.543 4.350 -0.000 0.000 0.261 17 E C -0.577 176.103 176.600 0.133 0.000 1.076 17 E CA -0.225 56.176 56.400 0.001 0.000 0.905 17 E CB 0.813 30.510 29.700 -0.006 0.000 0.984 17 E HN 0.577 nan 8.360 nan 0.000 0.427 18 L N 1.074 122.403 121.223 0.176 0.000 2.410 18 L HA 0.156 4.496 4.340 -0.000 0.000 0.273 18 L C 1.383 178.325 176.870 0.121 0.000 1.144 18 L CA 0.801 55.765 54.840 0.207 0.000 0.863 18 L CB 0.249 42.376 42.059 0.113 0.000 1.140 18 L HN 0.943 nan 8.230 nan 0.000 0.463 19 G N 1.706 110.583 108.800 0.128 0.000 2.213 19 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.236 19 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.236 19 G C 0.303 175.240 174.900 0.061 0.000 0.991 19 G CA -0.251 44.886 45.100 0.061 0.000 0.629 19 G HN 0.562 nan 8.290 nan 0.000 0.517 20 Q N 0.643 120.495 119.800 0.086 0.000 2.392 20 Q HA 0.382 4.722 4.340 -0.000 0.000 0.262 20 Q C 0.200 176.222 176.000 0.037 0.000 1.003 20 Q CA 0.187 56.011 55.803 0.036 0.000 0.888 20 Q CB 0.444 29.175 28.738 -0.012 0.000 1.260 20 Q HN 0.373 nan 8.270 nan 0.000 0.435 21 K N 2.354 122.755 120.400 0.002 0.000 2.253 21 K HA 0.323 4.643 4.320 -0.000 0.000 0.277 21 K C -1.515 175.069 176.600 -0.027 0.000 1.053 21 K CA -0.445 55.839 56.287 -0.006 0.000 0.892 21 K CB 0.849 33.343 32.500 -0.010 0.000 1.102 21 K HN 0.320 nan 8.250 nan 0.000 0.469 22 V N 4.329 124.221 119.914 -0.037 0.000 2.384 22 V HA 0.221 4.340 4.120 -0.000 0.000 0.287 22 V C -0.584 175.459 176.094 -0.085 0.000 1.020 22 V CA -1.026 61.229 62.300 -0.075 0.000 0.850 22 V CB 1.404 33.153 31.823 -0.124 0.000 0.987 22 V HN 0.791 nan 8.190 nan 0.000 0.436 23 D N 4.950 125.315 120.400 -0.057 0.000 2.210 23 D HA 0.602 5.241 4.640 -0.000 0.000 0.249 23 D C -0.427 175.840 176.300 -0.056 0.000 1.078 23 D CA 0.007 53.971 54.000 -0.060 0.000 0.875 23 D CB 2.246 43.042 40.800 -0.007 0.000 1.175 23 D HN 0.320 nan 8.370 nan 0.000 0.440 24 L N 1.485 122.623 121.223 -0.142 0.000 2.365 24 L HA 0.593 4.933 4.340 -0.000 0.000 0.273 24 L C -0.397 176.517 176.870 0.073 0.000 1.000 24 L CA -1.062 53.741 54.840 -0.062 0.000 0.819 24 L CB 2.300 44.181 42.059 -0.296 0.000 1.284 24 L HN 0.073 nan 8.230 nan 0.000 0.418 25 V N 2.315 122.440 119.914 0.351 0.000 2.841 25 V HA 0.656 4.776 4.120 -0.000 0.000 0.310 25 V C -1.558 174.826 176.094 0.484 0.000 1.090 25 V CA -0.524 62.024 62.300 0.412 0.000 0.930 25 V CB 2.016 33.967 31.823 0.214 0.000 1.014 25 V HN 0.929 nan 8.190 nan 0.000 0.425 26 c N 5.739 124.611 118.600 0.454 0.000 2.442 26 c HA 0.626 5.196 4.570 -0.000 0.000 0.335 26 c C -0.400 173.813 174.090 0.206 0.000 1.134 26 c CA -0.413 56.065 56.329 0.249 0.000 1.344 26 c CB 0.332 42.822 42.510 -0.034 0.000 1.956 26 c HN 1.119 nan 8.230 nan 0.000 0.438 27 E N 3.979 124.263 120.200 0.140 0.000 2.229 27 E HA 0.494 4.844 4.350 -0.000 0.000 0.283 27 E C -0.870 175.777 176.600 0.079 0.000 1.030 27 E CA -0.256 56.203 56.400 0.099 0.000 0.836 27 E CB 1.105 30.837 29.700 0.054 0.000 1.068 27 E HN 0.651 nan 8.360 nan 0.000 0.401 28 V N 7.008 126.982 119.914 0.101 0.000 2.333 28 V HA 0.242 4.362 4.120 -0.000 0.000 0.274 28 V C 0.148 176.247 176.094 0.008 0.000 1.028 28 V CA -0.363 61.966 62.300 0.049 0.000 0.851 28 V CB 0.482 32.359 31.823 0.091 0.000 1.000 28 V HN 0.654 nan 8.190 nan 0.000 0.456 29 L N 3.998 125.204 121.223 -0.029 0.000 2.397 29 L HA 0.960 5.300 4.340 -0.000 0.000 0.266 29 L C 1.335 178.162 176.870 -0.071 0.000 1.040 29 L CA 0.516 55.332 54.840 -0.039 0.000 0.800 29 L CB 1.094 43.133 42.059 -0.033 0.000 1.324 29 L HN 0.776 nan 8.230 nan 0.000 0.469 30 G N 0.408 109.170 108.800 -0.063 0.000 2.972 30 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.265 30 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.265 30 G C 0.230 175.097 174.900 -0.055 0.000 1.506 30 G CA 0.668 45.723 45.100 -0.074 0.000 1.016 30 G HN 1.475 nan 8.290 nan 0.000 0.563 31 S N -2.213 113.452 115.700 -0.059 0.000 4.487 31 S HA 0.174 4.644 4.470 -0.000 0.000 0.061 31 S C 1.224 175.801 174.600 -0.038 0.000 0.856 31 S CA 0.916 59.092 58.200 -0.040 0.000 0.965 31 S CB -1.060 62.121 63.200 -0.033 0.000 0.573 31 S HN 2.037 nan 8.310 nan 0.000 0.780 32 V N 0.268 120.150 119.914 -0.053 0.000 2.436 32 V HA 0.374 4.494 4.120 -0.000 0.000 0.240 32 V C 1.590 177.671 176.094 -0.022 0.000 1.040 32 V CA 1.122 63.396 62.300 -0.043 0.000 1.052 32 V CB -0.800 30.985 31.823 -0.063 0.000 0.707 32 V HN 0.793 nan 8.190 nan 0.000 0.469 33 S N -0.653 115.034 115.700 -0.021 0.000 2.677 33 S HA 0.429 4.899 4.470 -0.000 0.000 0.290 33 S C 0.420 175.030 174.600 0.017 0.000 1.124 33 S CA -0.668 57.533 58.200 0.002 0.000 1.017 33 S CB 1.330 64.533 63.200 0.005 0.000 1.215 33 S HN 0.407 nan 8.310 nan 0.000 0.524 34 Q N 0.366 120.192 119.800 0.043 0.000 2.763 34 Q HA 0.302 4.642 4.340 -0.000 0.000 0.248 34 Q C 1.337 177.359 176.000 0.037 0.000 1.149 34 Q CA 0.394 56.242 55.803 0.075 0.000 0.781 34 Q CB -1.077 27.754 28.738 0.155 0.000 4.267 34 Q HN 0.878 nan 8.270 nan 0.000 0.430 35 G N -0.431 108.381 108.800 0.020 0.000 2.527 35 G HA2 0.177 4.137 3.960 -0.000 0.000 0.279 35 G HA3 0.177 4.137 3.960 -0.000 0.000 0.279 35 G C -0.612 173.980 174.900 -0.514 0.000 1.374 35 G CA -0.029 44.839 45.100 -0.386 0.000 1.053 35 G HN 0.580 nan 8.290 nan 0.000 0.539 36 C N -0.906 117.831 119.300 -0.939 0.000 2.547 36 C HA 0.754 5.214 4.460 -0.000 0.000 0.313 36 C C -0.064 174.607 174.990 -0.533 0.000 1.191 36 C CA -0.680 57.850 59.018 -0.814 0.000 1.474 36 C CB 0.681 27.574 27.740 -1.411 0.000 2.081 36 C HN 0.647 nan 8.230 nan 0.000 0.476 37 S N 3.786 119.342 115.700 -0.239 0.000 2.462 37 S HA 0.576 5.046 4.470 -0.000 0.000 0.294 37 S C -1.166 173.322 174.600 -0.187 0.000 1.144 37 S CA -0.248 57.955 58.200 0.005 0.000 1.088 37 S CB 0.671 64.011 63.200 0.233 0.000 1.009 37 S HN 0.786 nan 8.310 nan 0.000 0.484 38 W N 2.597 123.795 121.300 -0.170 0.000 2.496 38 W HA 0.671 5.331 4.660 -0.000 0.000 0.327 38 W C -0.547 175.797 176.519 -0.293 0.000 1.086 38 W CA -0.555 56.657 57.345 -0.222 0.000 1.222 38 W CB 0.803 30.116 29.460 -0.245 0.000 1.304 38 W HN 0.392 nan 8.180 nan 0.000 0.547 39 L N 3.383 124.547 121.223 -0.098 0.000 2.350 39 L HA 0.647 4.987 4.340 -0.000 0.000 0.260 39 L C -1.106 175.624 176.870 -0.232 0.000 1.015 39 L CA -1.187 53.460 54.840 -0.322 0.000 0.821 39 L CB 1.846 43.414 42.059 -0.817 0.000 1.370 39 L HN 0.226 nan 8.230 nan 0.000 0.416 40 F N 1.252 121.026 119.950 -0.294 0.000 2.581 40 F HA 0.420 4.947 4.527 -0.000 0.000 0.311 40 F C -0.966 174.788 175.800 -0.077 0.000 1.113 40 F CA -0.426 57.392 58.000 -0.303 0.000 0.935 40 F CB 1.948 40.749 39.000 -0.332 0.000 1.232 40 F HN 0.430 nan 8.300 nan 0.000 0.445 41 Q N 5.244 124.614 119.800 -0.718 0.000 2.456 41 Q HA 0.236 4.576 4.340 -0.000 0.000 0.252 41 Q C -0.699 174.691 176.000 -1.017 0.000 1.042 41 Q CA -0.715 54.707 55.803 -0.634 0.000 0.766 41 Q CB 0.649 29.330 28.738 -0.094 0.000 1.196 41 Q HN 0.701 nan 8.270 nan 0.000 0.504 42 N N 1.139 119.109 118.700 -1.218 0.000 2.292 42 N HA -0.074 4.666 4.740 -0.000 0.000 0.258 42 N C 0.311 175.716 175.510 -0.176 0.000 1.261 42 N CA 0.592 53.289 53.050 -0.588 0.000 0.845 42 N CB 1.009 39.408 38.487 -0.147 0.000 1.064 42 N HN 0.541 nan 8.380 nan 0.000 0.471 43 S N 1.456 117.149 115.700 -0.012 0.000 2.500 43 S HA -0.070 4.400 4.470 -0.000 0.000 0.239 43 S C 1.694 176.321 174.600 0.045 0.000 0.989 43 S CA 0.463 58.697 58.200 0.056 0.000 0.951 43 S CB 0.078 63.321 63.200 0.070 0.000 0.759 43 S HN 0.550 nan 8.310 nan 0.000 0.523 44 S N 1.563 117.284 115.700 0.034 0.000 2.507 44 S HA 0.013 4.483 4.470 -0.000 0.000 0.235 44 S C 0.741 175.352 174.600 0.017 0.000 0.988 44 S CA 0.223 58.442 58.200 0.031 0.000 0.944 44 S CB -0.025 63.200 63.200 0.041 0.000 0.762 44 S HN 0.616 nan 8.310 nan 0.000 0.526 45 S N 1.759 117.461 115.700 0.004 0.000 2.566 45 S HA 0.377 4.847 4.470 -0.000 0.000 0.324 45 S C 0.631 175.231 174.600 0.000 0.000 1.081 45 S CA -1.002 57.196 58.200 -0.003 0.000 1.105 45 S CB 1.503 64.691 63.200 -0.020 0.000 0.981 45 S HN 0.178 nan 8.310 nan 0.000 0.464 46 K N 3.106 123.508 120.400 0.003 0.000 2.362 46 K HA 0.088 4.408 4.320 -0.000 0.000 0.200 46 K C -0.063 176.528 176.600 -0.014 0.000 1.046 46 K CA 0.541 56.829 56.287 0.001 0.000 0.952 46 K CB -0.610 31.893 32.500 0.005 0.000 0.753 46 K HN 0.651 nan 8.250 nan 0.000 0.466 47 L N 3.642 124.854 121.223 -0.018 0.000 2.296 47 L HA 0.288 4.628 4.340 -0.000 0.000 0.286 47 L C -2.129 174.717 176.870 -0.040 0.000 1.023 47 L CA -2.427 52.396 54.840 -0.029 0.000 0.812 47 L CB 1.820 43.866 42.059 -0.022 0.000 1.223 47 L HN -0.109 nan 8.230 nan 0.000 0.421 48 P HA -0.086 nan 4.420 nan 0.000 0.248 48 P C -0.784 176.484 177.300 -0.054 0.000 1.550 48 P CA -0.073 62.979 63.100 -0.080 0.000 1.252 48 P CB 0.109 31.738 31.700 -0.118 0.000 1.869 49 Q N 4.923 124.699 119.800 -0.039 0.000 2.456 49 Q HA 0.286 4.626 4.340 -0.000 0.000 0.234 49 Q C -2.280 173.717 176.000 -0.005 0.000 1.061 49 Q CA -2.635 53.159 55.803 -0.015 0.000 0.896 49 Q CB 0.538 29.270 28.738 -0.009 0.000 1.233 49 Q HN 0.263 nan 8.270 nan 0.000 0.506 50 P HA 0.065 nan 4.420 nan 0.000 0.271 50 P C -0.838 176.517 177.300 0.092 0.000 1.226 50 P CA -0.048 63.113 63.100 0.102 0.000 0.765 50 P CB 0.783 32.618 31.700 0.225 0.000 0.835 51 T N 0.792 115.392 114.554 0.076 0.000 2.859 51 T HA 0.490 4.840 4.350 -0.000 0.000 0.281 51 T C -0.251 174.572 174.700 0.206 0.000 1.005 51 T CA -0.837 61.358 62.100 0.159 0.000 1.025 51 T CB 0.817 69.797 68.868 0.187 0.000 0.977 51 T HN 0.215 nan 8.240 nan 0.000 0.458 52 F N 2.830 122.845 119.950 0.108 0.000 2.418 52 F HA 0.513 5.040 4.527 -0.000 0.000 0.341 52 F C 0.388 176.282 175.800 0.156 0.000 1.120 52 F CA -0.276 57.785 58.000 0.101 0.000 1.232 52 F CB 0.749 39.800 39.000 0.085 0.000 1.175 52 F HN 0.397 nan 8.300 nan 0.000 0.569 53 V N 4.476 123.786 119.914 -1.006 0.000 3.054 53 V HA 0.304 4.424 4.120 -0.000 0.000 0.227 53 V C -0.358 175.139 176.094 -0.995 0.000 1.252 53 V CA 0.583 62.480 62.300 -0.671 0.000 1.279 53 V CB 0.879 32.485 31.823 -0.361 0.000 1.118 53 V HN 0.649 nan 8.190 nan 0.000 0.504 54 V N -0.855 118.355 119.914 -1.173 0.000 3.167 54 V HA 0.574 4.694 4.120 -0.000 0.000 0.293 54 V C -2.399 173.604 176.094 -0.151 0.000 1.379 54 V CA -0.711 61.170 62.300 -0.698 0.000 1.019 54 V CB 2.390 33.588 31.823 -1.042 0.000 1.115 54 V HN 0.388 nan 8.190 nan 0.000 0.442 55 Y N 5.597 125.866 120.300 -0.052 0.000 2.361 55 Y HA 0.799 5.349 4.550 -0.000 0.000 0.337 55 Y C -0.528 175.330 175.900 -0.070 0.000 0.965 55 Y CA -0.786 57.327 58.100 0.021 0.000 1.091 55 Y CB 2.036 40.575 38.460 0.130 0.000 1.182 55 Y HN 0.694 nan 8.280 nan 0.000 0.450 56 M N 5.963 125.208 119.600 -0.592 0.000 2.268 56 M HA 0.623 5.103 4.480 -0.000 0.000 0.344 56 M C -0.073 175.802 176.300 -0.709 0.000 1.106 56 M CA -0.751 54.305 55.300 -0.407 0.000 1.010 56 M CB 1.717 34.301 32.600 -0.027 0.000 1.649 56 M HN 0.822 nan 8.290 nan 0.000 0.443 57 A N 1.721 124.341 122.820 -0.334 0.000 2.445 57 A HA 0.304 4.624 4.320 -0.000 0.000 0.242 57 A C 1.120 178.691 177.584 -0.022 0.000 1.075 57 A CA 0.104 52.059 52.037 -0.137 0.000 0.777 57 A CB 0.197 19.257 19.000 0.099 0.000 1.013 57 A HN 1.026 nan 8.150 nan 0.000 0.493 58 S N 1.690 117.398 115.700 0.013 0.000 2.357 58 S HA -0.173 4.297 4.470 -0.000 0.000 0.221 58 S C 1.992 176.570 174.600 -0.037 0.000 1.031 58 S CA 1.444 59.682 58.200 0.064 0.000 0.982 58 S CB -1.080 62.156 63.200 0.060 0.000 0.853 58 S HN 1.360 nan 8.310 nan 0.000 0.458 59 S N 2.788 118.433 115.700 -0.092 0.000 2.436 59 S HA -0.103 4.367 4.470 -0.000 0.000 0.215 59 S C 0.855 175.226 174.600 -0.383 0.000 1.047 59 S CA 0.504 58.522 58.200 -0.304 0.000 1.086 59 S CB -1.212 61.758 63.200 -0.384 0.000 1.072 59 S HN 0.712 nan 8.310 nan 0.000 0.411 60 H N 1.208 120.296 119.070 0.030 0.000 2.567 60 H HA 0.437 4.993 4.556 -0.000 0.000 0.345 60 H C -0.562 174.782 175.328 0.026 0.000 1.169 60 H CA -0.929 55.134 56.048 0.024 0.000 1.227 60 H CB 0.254 30.034 29.762 0.030 0.000 1.607 60 H HN 0.311 nan 8.280 nan 0.000 0.534 61 N N 2.672 121.458 118.700 0.143 0.000 2.416 61 N HA -0.017 4.723 4.740 -0.000 0.000 0.271 61 N C -0.054 175.520 175.510 0.106 0.000 1.245 61 N CA 0.618 53.723 53.050 0.092 0.000 0.940 61 N CB 0.296 38.822 38.487 0.065 0.000 1.175 61 N HN 0.355 nan 8.380 nan 0.000 0.483 62 K N 3.906 124.363 120.400 0.095 0.000 2.739 62 K HA 0.132 4.452 4.320 -0.000 0.000 0.288 62 K C -0.764 175.886 176.600 0.085 0.000 1.142 62 K CA -0.397 55.954 56.287 0.106 0.000 1.060 62 K CB 0.559 33.144 32.500 0.141 0.000 1.338 62 K HN 0.469 nan 8.250 nan 0.000 0.514 63 I N 0.145 120.746 120.570 0.051 0.000 2.797 63 I HA 0.619 4.789 4.170 -0.000 0.000 0.310 63 I C -0.534 175.591 176.117 0.014 0.000 0.990 63 I CA -0.125 61.145 61.300 -0.051 0.000 1.228 63 I CB 1.459 39.308 38.000 -0.251 0.000 1.406 63 I HN 0.335 nan 8.210 nan 0.000 0.534 64 T N 3.677 118.221 114.554 -0.017 0.000 2.949 64 T HA 0.415 4.765 4.350 -0.000 0.000 0.300 64 T C -1.304 173.446 174.700 0.084 0.000 0.988 64 T CA -0.080 62.087 62.100 0.112 0.000 0.993 64 T CB 0.542 69.529 68.868 0.197 0.000 0.984 64 T HN 0.626 nan 8.240 nan 0.000 0.442 65 W N 2.295 123.737 121.300 0.236 0.000 2.478 65 W HA 0.445 5.104 4.660 -0.000 0.000 0.318 65 W C 0.320 176.997 176.519 0.263 0.000 1.062 65 W CA -0.784 56.686 57.345 0.208 0.000 1.210 65 W CB 0.831 30.370 29.460 0.133 0.000 1.325 65 W HN 0.685 nan 8.180 nan 0.000 0.496 66 D N 2.526 123.294 120.400 0.613 0.000 2.414 66 D HA -0.099 4.541 4.640 -0.000 0.000 0.242 66 D C 1.550 178.046 176.300 0.327 0.000 1.129 66 D CA 0.163 54.449 54.000 0.475 0.000 0.885 66 D CB 1.173 42.325 40.800 0.585 0.000 1.198 66 D HN 0.585 nan 8.370 nan 0.000 0.437 67 E N 3.412 123.749 120.200 0.228 0.000 2.051 67 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 67 E C 0.300 176.979 176.600 0.131 0.000 0.991 67 E CA 0.753 57.246 56.400 0.156 0.000 0.799 67 E CB -0.386 29.381 29.700 0.112 0.000 0.748 67 E HN 0.510 nan 8.360 nan 0.000 0.449 74 L N 1.021 122.024 121.223 -0.367 0.000 2.040 74 L HA -0.217 4.123 4.340 -0.000 0.000 0.228 74 L C 0.819 177.348 176.870 -0.568 0.000 1.092 74 L CA 1.910 56.413 54.840 -0.562 0.000 0.805 74 L CB -0.507 41.031 42.059 -0.869 0.000 0.905 74 L HN -0.014 nan 8.230 nan 0.000 0.443 75 F N -1.859 117.954 119.950 -0.228 0.000 2.450 75 F HA 0.581 5.108 4.527 -0.000 0.000 0.328 75 F C 0.405 176.107 175.800 -0.165 0.000 1.068 75 F CA -0.744 57.160 58.000 -0.160 0.000 1.007 75 F CB 1.577 40.565 39.000 -0.020 0.000 1.251 75 F HN -0.257 nan 8.300 nan 0.000 0.492 76 S N -0.003 115.869 115.700 0.286 0.000 2.550 76 S HA 0.875 5.345 4.470 -0.000 0.000 0.270 76 S C -1.732 173.044 174.600 0.294 0.000 1.145 76 S CA -0.383 57.980 58.200 0.271 0.000 0.852 76 S CB 1.423 64.687 63.200 0.107 0.000 1.119 76 S HN 1.035 nan 8.310 nan 0.000 0.465 77 A N 3.266 126.271 122.820 0.309 0.000 2.517 77 A HA 0.844 5.164 4.320 -0.000 0.000 0.297 77 A C -0.914 176.730 177.584 0.100 0.000 1.050 77 A CA -0.750 51.362 52.037 0.125 0.000 0.694 77 A CB 1.301 20.296 19.000 -0.007 0.000 1.277 77 A HN 1.178 nan 8.150 nan 0.000 0.400 78 M N 0.424 120.061 119.600 0.061 0.000 2.569 78 M HA 0.661 5.141 4.480 -0.000 0.000 0.279 78 M C -0.656 175.660 176.300 0.026 0.000 1.253 78 M CA -0.643 54.685 55.300 0.047 0.000 0.867 78 M CB 2.084 34.704 32.600 0.034 0.000 1.727 78 M HN 0.538 nan 8.290 nan 0.000 0.467 79 R N 2.231 122.716 120.500 -0.026 0.000 2.287 79 R HA 0.149 4.489 4.340 -0.000 0.000 0.327 79 R C -0.393 175.825 176.300 -0.137 0.000 1.109 79 R CA -0.287 55.718 56.100 -0.159 0.000 1.013 79 R CB 0.235 30.382 30.300 -0.254 0.000 1.126 79 R HN 0.888 nan 8.270 nan 0.000 0.503 80 D N 2.593 122.924 120.400 -0.115 0.000 2.307 80 D HA -0.089 4.551 4.640 -0.000 0.000 0.234 80 D C -0.066 176.153 176.300 -0.134 0.000 1.308 80 D CA 0.409 54.352 54.000 -0.096 0.000 0.886 80 D CB 0.926 41.684 40.800 -0.071 0.000 1.202 80 D HN 0.366 nan 8.370 nan 0.000 0.479 81 T N 1.568 116.060 114.554 -0.103 0.000 6.163 81 T HA -0.095 4.255 4.350 -0.000 0.000 0.428 81 T C 1.005 175.621 174.700 -0.141 0.000 0.855 81 T CA 0.580 62.618 62.100 -0.104 0.000 0.850 81 T CB -0.514 68.311 68.868 -0.073 0.000 0.964 81 T HN 0.637 nan 8.240 nan 0.000 0.310 82 N N 1.649 120.281 118.700 -0.112 0.000 1.089 82 N HA -0.199 4.541 4.740 -0.000 0.000 0.121 82 N C 0.110 175.522 175.510 -0.163 0.000 0.641 82 N CA 1.740 54.720 53.050 -0.116 0.000 0.840 82 N CB -0.963 37.467 38.487 -0.094 0.000 1.229 82 N HN 0.747 nan 8.380 nan 0.000 0.623 83 N N 0.404 119.010 118.700 -0.155 0.000 2.517 83 N HA 0.139 4.879 4.740 -0.000 0.000 0.285 83 N C -1.055 174.352 175.510 -0.171 0.000 1.528 83 N CA -0.066 52.883 53.050 -0.170 0.000 0.892 83 N CB 0.984 39.467 38.487 -0.007 0.000 1.356 83 N HN 0.331 nan 8.380 nan 0.000 0.495 84 K N 1.068 121.312 120.400 -0.259 0.000 2.292 84 K HA 0.279 4.599 4.320 -0.000 0.000 0.270 84 K C -1.106 175.364 176.600 -0.217 0.000 1.062 84 K CA -0.371 55.841 56.287 -0.125 0.000 0.916 84 K CB 0.787 33.242 32.500 -0.074 0.000 1.166 84 K HN 0.097 nan 8.250 nan 0.000 0.458 85 Y N 1.663 122.021 120.300 0.097 0.000 2.353 85 Y HA 0.198 4.748 4.550 -0.000 0.000 0.340 85 Y C 0.182 176.258 175.900 0.293 0.000 0.972 85 Y CA -0.904 57.300 58.100 0.173 0.000 1.157 85 Y CB 1.124 39.696 38.460 0.187 0.000 1.157 85 Y HN 0.165 nan 8.280 nan 0.000 0.495 86 V N 5.772 125.835 119.914 0.248 0.000 2.407 86 V HA 0.245 4.365 4.120 -0.000 0.000 0.278 86 V C -0.465 175.592 176.094 -0.062 0.000 1.037 86 V CA -0.700 61.666 62.300 0.110 0.000 0.900 86 V CB 1.354 33.195 31.823 0.029 0.000 0.983 86 V HN 0.499 nan 8.190 nan 0.000 0.459 87 L N 5.773 126.747 121.223 -0.414 0.000 2.313 87 L HA 0.750 5.090 4.340 -0.000 0.000 0.283 87 L C 0.142 176.754 176.870 -0.430 0.000 1.013 87 L CA 0.290 54.697 54.840 -0.721 0.000 0.816 87 L CB 1.820 42.819 42.059 -1.767 0.000 1.236 87 L HN 0.818 nan 8.230 nan 0.000 0.419 88 T N 4.979 119.413 114.554 -0.199 0.000 2.807 88 T HA 0.607 4.957 4.350 -0.000 0.000 0.279 88 T C -0.457 174.260 174.700 0.028 0.000 0.993 88 T CA -0.746 61.298 62.100 -0.093 0.000 0.970 88 T CB 0.657 69.508 68.868 -0.028 0.000 0.950 88 T HN 0.561 nan 8.240 nan 0.000 0.441 89 L N 4.692 125.927 121.223 0.019 0.000 2.276 89 L HA 0.431 4.771 4.340 -0.000 0.000 0.286 89 L C 0.962 177.834 176.870 0.003 0.000 1.061 89 L CA -0.868 54.028 54.840 0.093 0.000 0.807 89 L CB 0.603 42.714 42.059 0.088 0.000 1.177 89 L HN 0.746 nan 8.230 nan 0.000 0.429 90 N N 1.451 120.120 118.700 -0.051 0.000 2.173 90 N HA -0.003 4.737 4.740 -0.000 0.000 0.184 90 N C -0.235 175.251 175.510 -0.041 0.000 1.025 90 N CA 1.083 54.102 53.050 -0.051 0.000 0.852 90 N CB 0.263 38.704 38.487 -0.077 0.000 0.998 90 N HN 0.512 nan 8.380 nan 0.000 0.427 91 K N 0.430 120.793 120.400 -0.062 0.000 2.507 91 K HA 0.175 4.495 4.320 -0.000 0.000 0.252 91 K C -1.527 175.071 176.600 -0.002 0.000 0.943 91 K CA -0.670 55.602 56.287 -0.026 0.000 0.808 91 K CB 1.925 34.390 32.500 -0.058 0.000 1.142 91 K HN -0.067 nan 8.250 nan 0.000 0.426 92 F N 2.764 122.666 119.950 -0.080 0.000 2.484 92 F HA 0.186 4.713 4.527 -0.000 0.000 0.360 92 F C 0.428 176.193 175.800 -0.058 0.000 1.101 92 F CA 0.569 58.529 58.000 -0.067 0.000 1.251 92 F CB 0.712 39.687 39.000 -0.042 0.000 1.132 92 F HN 0.612 nan 8.300 nan 0.000 0.570 93 S N 5.103 120.266 115.700 -0.895 0.000 2.643 93 S HA 0.330 4.800 4.470 -0.000 0.000 0.270 93 S C 0.208 174.343 174.600 -0.775 0.000 1.166 93 S CA -0.701 57.106 58.200 -0.655 0.000 0.815 93 S CB 1.513 64.514 63.200 -0.330 0.000 1.139 93 S HN 0.581 nan 8.310 nan 0.000 0.472 94 K N 0.982 121.142 120.400 -0.400 0.000 2.218 94 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 94 K C 1.331 177.833 176.600 -0.163 0.000 1.046 94 K CA 1.815 57.963 56.287 -0.232 0.000 0.933 94 K CB -0.731 31.700 32.500 -0.115 0.000 0.728 94 K HN 0.773 nan 8.250 nan 0.000 0.454 95 E N 1.464 121.548 120.200 -0.192 0.000 2.047 95 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 95 E C 1.454 178.021 176.600 -0.056 0.000 0.987 95 E CA 1.417 57.751 56.400 -0.110 0.000 0.799 95 E CB -0.135 29.468 29.700 -0.162 0.000 0.752 95 E HN 0.655 nan 8.360 nan 0.000 0.449 96 N N 0.710 119.302 118.700 -0.181 0.000 2.268 96 N HA -0.016 4.724 4.740 -0.000 0.000 0.204 96 N C 0.042 175.675 175.510 0.204 0.000 1.124 96 N CA -0.026 52.959 53.050 -0.109 0.000 0.838 96 N CB 0.383 38.777 38.487 -0.155 0.000 0.994 96 N HN 0.007 nan 8.380 nan 0.000 0.489 97 E N 1.155 121.433 120.200 0.130 0.000 2.257 97 E HA 0.314 4.664 4.350 -0.000 0.000 0.278 97 E C 0.076 176.905 176.600 0.383 0.000 1.049 97 E CA 0.193 56.757 56.400 0.273 0.000 0.876 97 E CB 0.979 30.714 29.700 0.059 0.000 1.035 97 E HN 0.538 nan 8.360 nan 0.000 0.419 98 G N 3.513 112.535 108.800 0.370 0.000 2.404 98 G HA2 0.039 3.999 3.960 -0.000 0.000 0.253 98 G HA3 0.039 3.999 3.960 -0.000 0.000 0.253 98 G C -1.876 172.955 174.900 -0.116 0.000 1.253 98 G CA -0.840 44.295 45.100 0.059 0.000 0.917 98 G HN 0.401 nan 8.290 nan 0.000 0.480 99 Y N 0.121 120.478 120.300 0.095 0.000 2.335 99 Y HA 0.730 5.280 4.550 -0.000 0.000 0.338 99 Y C -0.578 175.423 175.900 0.170 0.000 0.977 99 Y CA -0.543 57.669 58.100 0.186 0.000 1.114 99 Y CB 1.807 40.334 38.460 0.113 0.000 1.182 99 Y HN 0.474 nan 8.280 nan 0.000 0.463 100 Y N 3.642 124.299 120.300 0.595 0.000 2.487 100 Y HA 0.680 5.230 4.550 -0.000 0.000 0.337 100 Y C -0.588 175.744 175.900 0.720 0.000 1.076 100 Y CA -1.483 56.974 58.100 0.596 0.000 1.115 100 Y CB 1.644 40.377 38.460 0.455 0.000 1.235 100 Y HN 0.485 nan 8.280 nan 0.000 0.468 101 F N -0.690 119.596 119.950 0.560 0.000 2.708 101 F HA 0.626 5.153 4.527 -0.000 0.000 0.309 101 F C -1.204 174.605 175.800 0.015 0.000 1.120 101 F CA -2.046 56.122 58.000 0.279 0.000 0.978 101 F CB -0.088 39.033 39.000 0.202 0.000 1.283 101 F HN 0.599 nan 8.300 nan 0.000 0.439 102 c N 0.625 119.027 118.600 -0.329 0.000 2.382 102 c HA 0.921 5.491 4.570 -0.000 0.000 0.363 102 c C 0.155 174.142 174.090 -0.171 0.000 1.213 102 c CA -0.456 55.457 56.329 -0.693 0.000 2.363 102 c CB 0.893 42.720 42.510 -1.139 0.000 2.397 102 c HN 1.116 nan 8.230 nan 0.000 0.573 103 S N 0.091 115.654 115.700 -0.228 0.000 2.588 103 S HA 0.866 5.336 4.470 -0.000 0.000 0.275 103 S C -1.253 173.229 174.600 -0.197 0.000 1.130 103 S CA -0.374 57.725 58.200 -0.168 0.000 0.855 103 S CB 1.544 64.662 63.200 -0.136 0.000 1.116 103 S HN 1.056 nan 8.310 nan 0.000 0.472 104 V N 2.562 122.374 119.914 -0.170 0.000 3.147 104 V HA 0.633 4.753 4.120 -0.000 0.000 0.306 104 V C -1.664 174.423 176.094 -0.011 0.000 1.209 104 V CA -0.883 61.364 62.300 -0.087 0.000 1.023 104 V CB 1.972 33.737 31.823 -0.096 0.000 1.059 104 V HN 0.841 nan 8.190 nan 0.000 0.435 105 I N 0.338 120.921 120.570 0.023 0.000 2.521 105 I HA 0.666 4.836 4.170 -0.000 0.000 0.277 105 I C -0.227 175.931 176.117 0.067 0.000 1.054 105 I CA -0.470 60.851 61.300 0.035 0.000 1.117 105 I CB 1.455 39.449 38.000 -0.009 0.000 1.217 105 I HN 0.305 nan 8.210 nan 0.000 0.469 106 S N 4.724 120.511 115.700 0.144 0.000 2.454 106 S HA 0.482 4.952 4.470 -0.000 0.000 0.306 106 S C 0.387 175.045 174.600 0.097 0.000 1.100 106 S CA -0.732 57.533 58.200 0.108 0.000 1.087 106 S CB 0.906 64.167 63.200 0.102 0.000 1.019 106 S HN 0.705 nan 8.310 nan 0.000 0.480 107 N N 1.996 120.726 118.700 0.049 0.000 2.727 107 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 107 N C 0.075 175.597 175.510 0.020 0.000 1.048 107 N CA 0.756 53.826 53.050 0.034 0.000 0.714 107 N CB -1.448 37.064 38.487 0.043 0.000 0.959 107 N HN 1.082 nan 8.380 nan 0.000 0.544 108 S N -4.213 111.491 115.700 0.008 0.000 3.533 108 S HA -0.222 4.248 4.470 -0.000 0.000 0.347 108 S C -0.030 174.549 174.600 -0.035 0.000 1.101 108 S CA 1.081 59.272 58.200 -0.014 0.000 1.009 108 S CB -1.914 61.276 63.200 -0.016 0.000 0.916 108 S HN 0.365 nan 8.310 nan 0.000 0.496 109 V N 1.870 121.763 119.914 -0.034 0.000 2.448 109 V HA 0.509 4.629 4.120 -0.000 0.000 0.295 109 V C 0.522 176.462 176.094 -0.257 0.000 1.025 109 V CA -0.695 61.520 62.300 -0.141 0.000 0.859 109 V CB 1.826 33.566 31.823 -0.139 0.000 0.988 109 V HN 0.575 nan 8.190 nan 0.000 0.431 110 M N 4.594 123.974 119.600 -0.365 0.000 2.211 110 M HA 0.471 4.951 4.480 -0.000 0.000 0.356 110 M C -1.350 174.467 176.300 -0.804 0.000 1.216 110 M CA 0.015 55.036 55.300 -0.465 0.000 1.134 110 M CB 0.861 33.220 32.600 -0.401 0.000 1.564 110 M HN 0.573 nan 8.290 nan 0.000 0.463 111 Y N 1.945 121.950 120.300 -0.492 0.000 2.425 111 Y HA 0.566 5.116 4.550 -0.000 0.000 0.344 111 Y C -0.900 174.665 175.900 -0.558 0.000 0.969 111 Y CA -0.575 57.292 58.100 -0.387 0.000 1.052 111 Y CB 1.549 39.901 38.460 -0.182 0.000 1.215 111 Y HN 0.441 nan 8.280 nan 0.000 0.451 112 F N 0.589 120.637 119.950 0.164 0.000 2.532 112 F HA 0.542 5.069 4.527 -0.000 0.000 0.321 112 F C 0.403 176.265 175.800 0.103 0.000 1.089 112 F CA -1.080 57.004 58.000 0.138 0.000 0.926 112 F CB 1.854 40.900 39.000 0.076 0.000 1.168 112 F HN 0.465 nan 8.300 nan 0.000 0.459 113 S N 0.558 116.434 115.700 0.292 0.000 2.641 113 S HA 0.434 4.904 4.470 -0.000 0.000 0.261 113 S C 0.280 174.983 174.600 0.172 0.000 1.257 113 S CA -0.839 57.472 58.200 0.186 0.000 0.983 113 S CB 0.701 63.983 63.200 0.136 0.000 0.990 113 S HN 0.541 nan 8.310 nan 0.000 0.572 114 S N -0.597 115.182 115.700 0.131 0.000 2.626 114 S HA 0.391 4.861 4.470 -0.000 0.000 0.257 114 S C -0.226 174.460 174.600 0.144 0.000 1.288 114 S CA -0.681 57.573 58.200 0.089 0.000 0.980 114 S CB 0.363 63.612 63.200 0.081 0.000 0.975 114 S HN 0.581 nan 8.310 nan 0.000 0.577 115 V N 1.650 121.627 119.914 0.104 0.000 2.435 115 V HA 0.394 4.514 4.120 -0.000 0.000 0.290 115 V C -0.581 175.687 176.094 0.290 0.000 1.030 115 V CA -0.490 61.934 62.300 0.207 0.000 0.881 115 V CB 1.728 33.573 31.823 0.036 0.000 0.983 115 V HN 0.581 nan 8.190 nan 0.000 0.445 116 V N 7.582 127.745 119.914 0.414 0.000 2.313 116 V HA 0.332 4.452 4.120 -0.000 0.000 0.278 116 V C -2.440 173.882 176.094 0.381 0.000 1.017 116 V CA -2.033 60.474 62.300 0.346 0.000 0.823 116 V CB 1.651 33.657 31.823 0.305 0.000 1.010 116 V HN 0.756 nan 8.190 nan 0.000 0.443 117 P HA 0.135 nan 4.420 nan 0.000 0.269 117 P C -0.501 176.829 177.300 0.050 0.000 1.252 117 P CA 0.133 63.275 63.100 0.070 0.000 0.780 117 P CB 0.535 32.317 31.700 0.138 0.000 0.829 118 V N 6.311 126.284 119.914 0.098 0.000 2.277 118 V HA 0.328 4.448 4.120 -0.000 0.000 0.269 118 V C 0.108 176.287 176.094 0.141 0.000 1.036 118 V CA -0.197 62.169 62.300 0.110 0.000 0.821 118 V CB 0.097 32.076 31.823 0.261 0.000 1.052 118 V HN 0.343 nan 8.190 nan 0.000 0.462 119 L N 3.054 124.288 121.223 0.018 0.000 2.408 119 L HA 0.525 4.865 4.340 -0.000 0.000 0.268 119 L C 0.090 177.009 176.870 0.082 0.000 0.986 119 L CA -0.604 54.306 54.840 0.117 0.000 0.820 119 L CB 1.976 44.051 42.059 0.028 0.000 1.303 119 L HN 0.438 nan 8.230 nan 0.000 0.411 120 Q N 3.486 123.454 119.800 0.281 0.000 2.304 120 Q HA -0.068 4.272 4.340 -0.000 0.000 0.315 120 Q C 0.071 176.116 176.000 0.076 0.000 1.075 120 Q CA 0.440 56.398 55.803 0.257 0.000 0.988 120 Q CB 0.668 29.588 28.738 0.304 0.000 1.146 120 Q HN 0.459 nan 8.270 nan 0.000 0.383 121 K N 3.361 123.773 120.400 0.019 0.000 2.477 121 K HA -0.133 4.187 4.320 -0.000 0.000 0.275 121 K C 0.774 177.384 176.600 0.017 0.000 1.054 121 K CA -0.001 56.283 56.287 -0.006 0.000 1.135 121 K CB 0.270 32.764 32.500 -0.010 0.000 0.854 121 K HN 0.650 nan 8.250 nan 0.000 0.484 122 V N 4.521 124.441 119.914 0.010 0.000 2.947 122 V HA -0.350 3.770 4.120 -0.000 0.000 0.271 122 V C -0.003 176.102 176.094 0.018 0.000 1.180 122 V CA 2.184 64.493 62.300 0.016 0.000 1.177 122 V CB -1.167 30.662 31.823 0.010 0.000 0.774 122 V HN 1.150 nan 8.190 nan 0.000 0.524 123 N N 0.000 118.710 118.700 0.017 0.000 1.763 123 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 123 N CA 0.000 53.060 53.050 0.017 0.000 0.885 123 N CB 0.000 38.499 38.487 0.019 0.000 1.341 123 N HN 0.000 nan 8.380 nan 0.000 0.667