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 1rxj_1_B DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AXXXXIKRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.885 3.960 -0.125 0.000 0.244 16 G C 0.000 174.778 174.900 -0.203 0.000 0.946 16 G CA 0.000 45.025 45.100 -0.125 0.000 0.502 17 I N 1.390 121.727 120.570 -0.387 0.000 2.731 17 I HA 0.094 4.189 4.170 -0.125 0.000 0.260 17 I C 1.215 177.298 176.117 -0.056 0.000 1.138 17 I CA 0.719 61.860 61.300 -0.266 0.000 1.461 17 I CB 0.105 37.743 38.000 -0.603 0.000 1.128 17 I HN -0.052 nan 8.210 nan 0.000 0.438 18 T N 1.974 116.419 114.554 -0.182 0.000 2.908 18 T HA 0.390 4.665 4.350 -0.125 0.000 0.301 18 T C 0.318 174.925 174.700 -0.154 0.000 1.019 18 T CA 0.946 62.939 62.100 -0.179 0.000 1.152 18 T CB 0.481 69.248 68.868 -0.168 0.000 0.966 18 T HN 0.671 nan 8.240 nan 0.000 0.540 19 G N 2.661 111.333 108.800 -0.213 0.000 2.302 19 G HA2 0.194 4.079 3.960 -0.125 0.000 0.276 19 G HA3 0.194 4.079 3.960 -0.125 0.000 0.276 19 G C -0.840 173.829 174.900 -0.384 0.000 1.316 19 G CA -0.890 44.033 45.100 -0.295 0.000 0.988 19 G HN 0.711 nan 8.290 nan 0.000 0.479 20 T N 0.520 114.779 114.554 -0.491 0.000 2.829 20 T HA 0.637 4.913 4.350 -0.125 0.000 0.282 20 T C -1.108 173.142 174.700 -0.750 0.000 0.990 20 T CA 0.218 61.999 62.100 -0.532 0.000 1.028 20 T CB 1.038 69.646 68.868 -0.433 0.000 0.951 20 T HN 0.478 nan 8.240 nan 0.000 0.460 21 W N 1.563 122.515 121.300 -0.580 0.000 2.950 21 W HA 0.641 5.226 4.660 -0.124 0.000 0.340 21 W C -1.347 174.963 176.519 -0.349 0.000 1.139 21 W CA -0.893 56.279 57.345 -0.289 0.000 1.188 21 W CB 1.346 30.795 29.460 -0.019 0.000 1.426 21 W HN 0.551 nan 8.180 nan 0.000 0.531 22 Y N 2.218 122.833 120.300 0.525 0.000 2.442 22 Y HA 0.320 4.795 4.550 -0.125 0.000 0.344 22 Y C 0.345 176.427 175.900 0.304 0.000 0.976 22 Y CA -1.285 57.022 58.100 0.345 0.000 1.040 22 Y CB 1.353 39.913 38.460 0.167 0.000 1.228 22 Y HN 0.423 nan 8.280 nan 0.000 0.451 23 N N 0.739 119.578 118.700 0.231 0.000 2.530 23 N HA 0.106 4.771 4.740 -0.125 0.000 0.283 23 N C 0.787 176.312 175.510 0.026 0.000 1.238 23 N CA -0.750 52.224 53.050 -0.127 0.000 0.971 23 N CB 0.486 38.573 38.487 -0.667 0.000 1.195 23 N HN 0.614 nan 8.380 nan 0.000 0.583 24 Q N -0.249 119.546 119.800 -0.009 0.000 2.364 24 Q HA -0.018 4.247 4.340 -0.125 0.000 0.207 24 Q C 0.920 176.950 176.000 0.050 0.000 0.970 24 Q CA 1.335 57.162 55.803 0.039 0.000 0.888 24 Q CB -0.559 28.206 28.738 0.045 0.000 0.951 24 Q HN 0.749 nan 8.270 nan 0.000 0.469 25 L N -0.204 121.054 121.223 0.059 0.000 2.592 25 L HA 0.248 4.513 4.340 -0.125 0.000 0.227 25 L C 1.156 178.076 176.870 0.083 0.000 1.127 25 L CA 0.449 55.332 54.840 0.072 0.000 0.884 25 L CB -0.057 42.055 42.059 0.089 0.000 1.065 25 L HN 0.471 nan 8.230 nan 0.000 0.457 26 G N -0.713 108.146 108.800 0.099 0.000 2.175 26 G HA2 -0.258 3.627 3.960 -0.125 0.000 0.244 26 G HA3 -0.258 3.627 3.960 -0.125 0.000 0.244 26 G C 0.326 175.319 174.900 0.155 0.000 0.982 26 G CA 0.222 45.391 45.100 0.113 0.000 0.641 26 G HN 0.300 nan 8.290 nan 0.000 0.527 27 S N 0.422 116.220 115.700 0.164 0.000 2.585 27 S HA 0.589 4.984 4.470 -0.125 0.000 0.273 27 S C 0.353 175.016 174.600 0.105 0.000 1.339 27 S CA 0.510 58.789 58.200 0.131 0.000 1.028 27 S CB 1.445 64.765 63.200 0.200 0.000 0.906 27 S HN 0.410 nan 8.310 nan 0.000 0.528 28 T N 3.138 117.653 114.554 -0.066 0.000 2.792 28 T HA 0.448 4.723 4.350 -0.125 0.000 0.280 28 T C -1.174 173.345 174.700 -0.301 0.000 0.990 28 T CA -0.315 61.713 62.100 -0.120 0.000 0.960 28 T CB 0.370 69.216 68.868 -0.038 0.000 0.939 28 T HN 0.431 nan 8.240 nan 0.000 0.439 29 F N 5.643 125.339 119.950 -0.424 0.000 2.403 29 F HA 0.708 5.162 4.527 -0.123 0.000 0.355 29 F C -1.132 174.464 175.800 -0.341 0.000 1.119 29 F CA -2.232 55.474 58.000 -0.490 0.000 1.007 29 F CB 0.415 39.061 39.000 -0.590 0.000 1.194 29 F HN 0.442 nan 8.300 nan 0.000 0.443 30 I N 7.861 128.168 120.570 -0.438 0.000 2.362 30 I HA 0.718 4.814 4.170 -0.125 0.000 0.289 30 I C -1.836 173.950 176.117 -0.551 0.000 0.994 30 I CA -0.608 60.420 61.300 -0.453 0.000 1.158 30 I CB 1.275 39.121 38.000 -0.256 0.000 1.315 30 I HN 0.430 nan 8.210 nan 0.000 0.451 31 V N 6.299 125.841 119.914 -0.621 0.000 2.971 31 V HA 0.644 4.689 4.120 -0.125 0.000 0.309 31 V C -0.671 175.201 176.094 -0.369 0.000 1.130 31 V CA -0.129 61.819 62.300 -0.588 0.000 0.964 31 V CB 2.734 33.953 31.823 -1.007 0.000 1.029 31 V HN 0.827 nan 8.190 nan 0.000 0.427 32 T N 5.194 119.585 114.554 -0.272 0.000 2.792 32 T HA 0.696 4.971 4.350 -0.125 0.000 0.280 32 T C -0.271 174.312 174.700 -0.195 0.000 0.990 32 T CA 0.062 62.041 62.100 -0.202 0.000 0.960 32 T CB 1.382 70.169 68.868 -0.134 0.000 0.939 32 T HN 1.077 nan 8.240 nan 0.000 0.439 33 A N 3.007 125.686 122.820 -0.234 0.000 2.294 33 A HA 0.711 4.956 4.320 -0.125 0.000 0.316 33 A C 0.828 178.395 177.584 -0.029 0.000 1.359 33 A CA -0.626 51.246 52.037 -0.275 0.000 0.956 33 A CB 0.033 18.612 19.000 -0.702 0.000 1.155 33 A HN 0.922 nan 8.150 nan 0.000 0.544 34 G N 0.554 109.426 108.800 0.120 0.000 2.539 34 G HA2 0.462 4.347 3.960 -0.125 0.000 0.258 34 G HA3 0.462 4.347 3.960 -0.125 0.000 0.258 34 G C 1.083 176.090 174.900 0.178 0.000 1.202 34 G CA 0.091 45.260 45.100 0.114 0.000 0.851 34 G HN 1.247 nan 8.290 nan 0.000 0.556 35 A N 0.158 123.032 122.820 0.089 0.000 2.019 35 A HA -0.021 4.225 4.320 -0.125 0.000 0.219 35 A C 1.629 179.225 177.584 0.019 0.000 1.164 35 A CA 1.869 53.947 52.037 0.069 0.000 0.644 35 A CB -0.047 18.972 19.000 0.031 0.000 0.805 35 A HN 0.472 nan 8.150 nan 0.000 0.449 36 D N -2.301 118.096 120.400 -0.006 0.000 2.369 36 D HA 0.342 4.908 4.640 -0.125 0.000 0.211 36 D C 1.128 177.341 176.300 -0.145 0.000 1.077 36 D CA 1.019 54.979 54.000 -0.066 0.000 0.842 36 D CB 0.616 41.395 40.800 -0.035 0.000 0.947 36 D HN 0.539 nan 8.370 nan 0.000 0.509 37 G N 0.058 108.750 108.800 -0.179 0.000 2.227 37 G HA2 -0.047 3.838 3.960 -0.125 0.000 0.168 37 G HA3 -0.047 3.838 3.960 -0.125 0.000 0.168 37 G C 0.435 175.363 174.900 0.046 0.000 1.006 37 G CA -0.102 44.771 45.100 -0.379 0.000 0.684 37 G HN 0.473 nan 8.290 nan 0.000 0.489 38 A N 0.295 123.207 122.820 0.153 0.000 2.388 38 A HA 0.762 5.008 4.320 -0.125 0.000 0.257 38 A C -0.253 177.451 177.584 0.200 0.000 1.095 38 A CA 0.193 52.321 52.037 0.153 0.000 0.791 38 A CB 0.544 19.592 19.000 0.081 0.000 1.029 38 A HN 0.787 nan 8.150 nan 0.000 0.489 39 L N 2.113 123.420 121.223 0.140 0.000 2.333 39 L HA 0.614 4.879 4.340 -0.125 0.000 0.280 39 L C 0.250 177.128 176.870 0.014 0.000 1.004 39 L CA 0.365 55.231 54.840 0.042 0.000 0.820 39 L CB 1.797 43.897 42.059 0.067 0.000 1.247 39 L HN 0.719 nan 8.230 nan 0.000 0.416 40 T N 1.211 115.735 114.554 -0.049 0.000 2.900 40 T HA 0.942 5.217 4.350 -0.125 0.000 0.295 40 T C 0.017 174.654 174.700 -0.106 0.000 1.044 40 T CA -0.304 61.768 62.100 -0.046 0.000 0.995 40 T CB 2.228 71.076 68.868 -0.033 0.000 1.072 40 T HN 0.906 nan 8.240 nan 0.000 0.473 41 G N 1.050 109.803 108.800 -0.080 0.000 2.452 41 G HA2 0.524 4.410 3.960 -0.125 0.000 0.224 41 G HA3 0.524 4.410 3.960 -0.125 0.000 0.224 41 G C -1.025 173.849 174.900 -0.043 0.000 1.208 41 G CA 0.019 45.054 45.100 -0.109 0.000 0.946 41 G HN 1.100 nan 8.290 nan 0.000 0.481 42 T N -2.732 111.797 114.554 -0.042 0.000 2.903 42 T HA 0.698 4.974 4.350 -0.125 0.000 0.299 42 T C -1.761 173.011 174.700 0.121 0.000 1.093 42 T CA -0.602 61.527 62.100 0.048 0.000 1.002 42 T CB 2.455 71.336 68.868 0.022 0.000 1.127 42 T HN 1.208 nan 8.240 nan 0.000 0.488 43 Y N 0.398 120.754 120.300 0.093 0.000 2.391 43 Y HA 0.576 5.052 4.550 -0.124 0.000 0.341 43 Y C -0.670 175.402 175.900 0.287 0.000 0.965 43 Y CA -0.741 57.454 58.100 0.158 0.000 1.067 43 Y CB 2.013 40.531 38.460 0.096 0.000 1.199 43 Y HN 0.839 nan 8.280 nan 0.000 0.450 44 E N 2.848 123.115 120.200 0.113 0.000 2.182 44 E HA 0.186 4.461 4.350 -0.125 0.000 0.258 44 E C -0.267 176.496 176.600 0.272 0.000 0.879 44 E CA -0.450 56.110 56.400 0.266 0.000 0.754 44 E CB 1.827 31.601 29.700 0.122 0.000 1.162 44 E HN 0.553 nan 8.360 nan 0.000 0.419 45 S N 1.878 117.885 115.700 0.511 0.000 2.727 45 S HA 0.124 4.519 4.470 -0.125 0.000 0.226 45 S C 0.147 174.873 174.600 0.210 0.000 0.963 45 S CA 0.473 58.903 58.200 0.384 0.000 0.950 45 S CB -0.106 63.249 63.200 0.259 0.000 0.779 45 S HN 0.547 nan 8.310 nan 0.000 0.532 52 K N 2.262 122.656 120.400 -0.010 0.000 2.440 52 K HA 0.377 4.622 4.320 -0.125 0.000 0.206 52 K C 0.586 177.297 176.600 0.184 0.000 1.025 52 K CA -0.091 56.284 56.287 0.146 0.000 1.135 52 K CB 0.714 33.323 32.500 0.182 0.000 0.856 52 K HN 0.220 nan 8.250 nan 0.000 0.502 53 R N 0.881 121.349 120.500 -0.053 0.000 2.407 53 R HA 0.321 4.586 4.340 -0.125 0.000 0.303 53 R C -1.325 174.835 176.300 -0.233 0.000 0.981 53 R CA -0.419 55.691 56.100 0.017 0.000 0.905 53 R CB 0.612 30.920 30.300 0.012 0.000 1.099 53 R HN -0.059 nan 8.270 nan 0.000 0.459 54 Y N 1.600 121.991 120.300 0.152 0.000 2.512 54 Y HA 0.286 4.763 4.550 -0.123 0.000 0.348 54 Y C -0.088 175.828 175.900 0.027 0.000 0.990 54 Y CA -0.926 57.217 58.100 0.073 0.000 1.033 54 Y CB 1.923 40.376 38.460 -0.012 0.000 1.259 54 Y HN 0.188 nan 8.280 nan 0.000 0.461 55 V N 4.389 124.383 119.914 0.134 0.000 2.655 55 V HA 0.207 4.252 4.120 -0.125 0.000 0.300 55 V C -0.189 175.942 176.094 0.062 0.000 1.044 55 V CA -0.113 62.230 62.300 0.072 0.000 1.095 55 V CB 0.381 32.229 31.823 0.042 0.000 0.952 55 V HN 0.580 nan 8.190 nan 0.000 0.485 56 L N 3.009 124.271 121.223 0.065 0.000 2.354 56 L HA 1.009 5.274 4.340 -0.125 0.000 0.264 56 L C -0.471 176.446 176.870 0.079 0.000 1.008 56 L CA -0.193 54.701 54.840 0.090 0.000 0.819 56 L CB 2.347 44.484 42.059 0.131 0.000 1.339 56 L HN 0.545 nan 8.230 nan 0.000 0.420 57 T N 0.443 115.070 114.554 0.122 0.000 2.900 57 T HA 0.920 5.195 4.350 -0.125 0.000 0.303 57 T C -0.468 174.344 174.700 0.187 0.000 1.142 57 T CA 0.172 62.340 62.100 0.113 0.000 1.007 57 T CB 1.509 70.421 68.868 0.074 0.000 1.156 57 T HN 1.359 nan 8.240 nan 0.000 0.490 58 G N 2.531 111.440 108.800 0.181 0.000 2.570 58 G HA2 0.683 4.568 3.960 -0.125 0.000 0.310 58 G HA3 0.683 4.568 3.960 -0.125 0.000 0.310 58 G C -1.991 173.022 174.900 0.189 0.000 1.266 58 G CA -0.742 44.493 45.100 0.225 0.000 0.825 58 G HN 0.722 nan 8.290 nan 0.000 0.483 59 R N -1.030 119.600 120.500 0.216 0.000 2.740 59 R HA 0.581 4.846 4.340 -0.125 0.000 0.273 59 R C -1.695 174.770 176.300 0.274 0.000 0.998 59 R CA -0.631 55.586 56.100 0.195 0.000 0.900 59 R CB 1.677 32.039 30.300 0.103 0.000 1.223 59 R HN 0.888 nan 8.270 nan 0.000 0.466 60 Y N -2.033 118.301 120.300 0.057 0.000 2.615 60 Y HA 0.465 4.940 4.550 -0.125 0.000 0.341 60 Y C -0.732 175.189 175.900 0.036 0.000 1.089 60 Y CA -1.668 56.464 58.100 0.053 0.000 1.049 60 Y CB 1.053 39.533 38.460 0.033 0.000 1.296 60 Y HN 0.426 nan 8.280 nan 0.000 0.470 61 D N 1.430 121.795 120.400 -0.057 0.000 2.342 61 D HA 0.116 4.681 4.640 -0.125 0.000 0.260 61 D C 0.747 176.876 176.300 -0.286 0.000 1.278 61 D CA 0.557 54.469 54.000 -0.148 0.000 0.910 61 D CB 0.881 41.689 40.800 0.014 0.000 1.079 61 D HN 0.693 nan 8.370 nan 0.000 0.496 62 S N 2.339 117.740 115.700 -0.498 0.000 2.603 62 S HA 0.185 4.580 4.470 -0.125 0.000 0.220 62 S C 0.850 175.395 174.600 -0.092 0.000 0.967 62 S CA -0.061 57.904 58.200 -0.392 0.000 0.920 62 S CB 0.315 63.257 63.200 -0.430 0.000 0.773 62 S HN 0.443 nan 8.310 nan 0.000 0.529 63 A N 2.599 125.382 122.820 -0.062 0.000 3.317 63 A HA 0.578 4.824 4.320 -0.125 0.000 0.307 63 A C -2.583 175.012 177.584 0.018 0.000 1.003 63 A CA -1.331 50.701 52.037 -0.007 0.000 0.882 63 A CB 0.339 19.328 19.000 -0.018 0.000 1.136 63 A HN 0.373 nan 8.150 nan 0.000 0.488 64 P HA 0.368 nan 4.420 nan 0.000 0.272 64 P C 0.447 177.781 177.300 0.058 0.000 1.240 64 P CA 0.028 63.169 63.100 0.069 0.000 0.791 64 P CB 0.745 32.514 31.700 0.116 0.000 0.978 65 A N 1.296 124.149 122.820 0.055 0.000 2.507 65 A HA 0.258 4.503 4.320 -0.125 0.000 0.235 65 A C 1.078 178.694 177.584 0.053 0.000 1.070 65 A CA 0.560 52.625 52.037 0.047 0.000 0.768 65 A CB -0.706 18.320 19.000 0.043 0.000 1.011 65 A HN 0.650 nan 8.150 nan 0.000 0.502 66 T N -1.639 112.941 114.554 0.043 0.000 3.269 66 T HA 0.286 4.562 4.350 -0.125 0.000 0.269 66 T C -0.105 174.618 174.700 0.038 0.000 0.993 66 T CA 0.312 62.438 62.100 0.044 0.000 0.909 66 T CB -0.226 68.664 68.868 0.038 0.000 1.115 66 T HN 0.679 nan 8.240 nan 0.000 0.543 67 D N 0.001 120.424 120.400 0.037 0.000 2.440 67 D HA 0.281 4.846 4.640 -0.125 0.000 0.216 67 D C 1.542 177.862 176.300 0.032 0.000 1.150 67 D CA 0.023 54.042 54.000 0.031 0.000 0.832 67 D CB -0.312 40.504 40.800 0.027 0.000 0.992 67 D HN 0.501 nan 8.370 nan 0.000 0.502 68 G N -0.193 108.631 108.800 0.039 0.000 2.175 68 G HA2 -0.259 3.626 3.960 -0.125 0.000 0.244 68 G HA3 -0.259 3.626 3.960 -0.125 0.000 0.244 68 G C 0.365 175.289 174.900 0.040 0.000 0.982 68 G CA 0.126 45.249 45.100 0.037 0.000 0.641 68 G HN 0.394 nan 8.290 nan 0.000 0.527 69 S N 0.585 116.312 115.700 0.046 0.000 2.585 69 S HA 0.553 4.948 4.470 -0.125 0.000 0.273 69 S C 1.217 175.858 174.600 0.068 0.000 1.339 69 S CA 0.173 58.403 58.200 0.050 0.000 1.028 69 S CB 1.216 64.446 63.200 0.050 0.000 0.906 69 S HN 1.237 nan 8.310 nan 0.000 0.528 70 G N 0.821 109.662 108.800 0.068 0.000 2.653 70 G HA2 0.390 4.276 3.960 -0.125 0.000 0.265 70 G HA3 0.390 4.276 3.960 -0.125 0.000 0.265 70 G C -0.631 174.356 174.900 0.145 0.000 1.237 70 G CA -0.436 44.721 45.100 0.095 0.000 0.946 70 G HN 0.581 nan 8.290 nan 0.000 0.522 71 T N 0.760 115.448 114.554 0.223 0.000 2.756 71 T HA 0.557 4.832 4.350 -0.125 0.000 0.290 71 T C 0.552 175.385 174.700 0.221 0.000 0.985 71 T CA -0.012 62.234 62.100 0.243 0.000 0.955 71 T CB 1.141 70.213 68.868 0.340 0.000 0.930 71 T HN 0.814 nan 8.240 nan 0.000 0.451 72 A N 4.348 127.269 122.820 0.168 0.000 2.425 72 A HA 0.765 5.011 4.320 -0.125 0.000 0.249 72 A C 0.064 177.763 177.584 0.191 0.000 1.084 72 A CA -0.427 51.700 52.037 0.150 0.000 0.781 72 A CB -0.092 18.970 19.000 0.103 0.000 1.019 72 A HN 0.983 nan 8.150 nan 0.000 0.490 73 L N -0.758 120.583 121.223 0.195 0.000 2.720 73 L HA 0.994 5.259 4.340 -0.125 0.000 0.261 73 L C -0.357 176.645 176.870 0.219 0.000 1.046 73 L CA -0.564 54.424 54.840 0.247 0.000 0.886 73 L CB 1.677 43.917 42.059 0.302 0.000 1.493 73 L HN 1.132 nan 8.230 nan 0.000 0.407 74 G N -0.299 108.659 108.800 0.264 0.000 2.673 74 G HA2 0.663 4.548 3.960 -0.125 0.000 0.292 74 G HA3 0.663 4.548 3.960 -0.125 0.000 0.292 74 G C -2.446 172.662 174.900 0.348 0.000 1.450 74 G CA -0.251 44.960 45.100 0.184 0.000 0.837 74 G HN 1.287 nan 8.290 nan 0.000 0.505 75 W N -0.479 120.875 121.300 0.089 0.000 3.025 75 W HA 0.805 5.392 4.660 -0.122 0.000 0.343 75 W C -1.079 175.523 176.519 0.137 0.000 1.246 75 W CA -1.262 56.125 57.345 0.070 0.000 1.178 75 W CB 1.083 30.542 29.460 -0.001 0.000 1.463 75 W HN 0.595 nan 8.180 nan 0.000 0.578 76 T N 1.792 116.514 114.554 0.280 0.000 2.876 76 T HA 0.606 4.881 4.350 -0.125 0.000 0.289 76 T C -1.404 173.380 174.700 0.139 0.000 1.014 76 T CA -0.627 61.554 62.100 0.134 0.000 0.986 76 T CB 1.812 70.708 68.868 0.047 0.000 1.021 76 T HN 0.429 nan 8.240 nan 0.000 0.458 77 V N 2.286 122.186 119.914 -0.024 0.000 2.444 77 V HA 0.726 4.771 4.120 -0.125 0.000 0.294 77 V C 0.076 175.832 176.094 -0.565 0.000 1.022 77 V CA -0.979 61.108 62.300 -0.354 0.000 0.850 77 V CB 1.482 32.843 31.823 -0.771 0.000 0.992 77 V HN 1.107 nan 8.190 nan 0.000 0.426 78 A N 4.021 126.621 122.820 -0.366 0.000 2.301 78 A HA 0.532 4.777 4.320 -0.125 0.000 0.298 78 A C -0.431 176.962 177.584 -0.318 0.000 1.185 78 A CA -0.405 51.468 52.037 -0.275 0.000 0.830 78 A CB 0.187 19.144 19.000 -0.071 0.000 1.112 78 A HN 0.948 nan 8.150 nan 0.000 0.508 79 W N 2.429 123.674 121.300 -0.092 0.000 2.564 79 W HA 0.300 4.886 4.660 -0.124 0.000 0.447 79 W C 0.802 177.355 176.519 0.056 0.000 0.701 79 W CA 0.004 57.200 57.345 -0.249 0.000 2.223 79 W CB 0.098 29.348 29.460 -0.349 0.000 0.990 79 W HN 0.613 nan 8.180 nan 0.000 0.698 80 K N 2.513 123.115 120.400 0.337 0.000 2.345 80 K HA 0.264 4.510 4.320 -0.125 0.000 0.255 80 K C -0.160 176.627 176.600 0.312 0.000 0.934 80 K CA -0.525 55.939 56.287 0.295 0.000 0.801 80 K CB 0.799 33.377 32.500 0.130 0.000 1.137 80 K HN 0.111 nan 8.250 nan 0.000 0.424 81 N N 1.833 120.637 118.700 0.173 0.000 3.283 81 N HA 0.217 4.883 4.740 -0.125 0.000 0.338 81 N C -0.036 175.403 175.510 -0.119 0.000 1.517 81 N CA -0.686 52.337 53.050 -0.045 0.000 0.733 81 N CB -0.024 38.293 38.487 -0.282 0.000 1.797 81 N HN 0.401 nan 8.380 nan 0.000 0.637 82 N N -1.229 117.280 118.700 -0.317 0.000 2.453 82 N HA -0.015 4.651 4.740 -0.125 0.000 0.183 82 N C 0.145 175.271 175.510 -0.640 0.000 1.041 82 N CA 1.022 53.729 53.050 -0.570 0.000 0.900 82 N CB -0.258 37.695 38.487 -0.889 0.000 0.961 82 N HN 0.539 nan 8.380 nan 0.000 0.443 83 Y N -1.298 118.988 120.300 -0.023 0.000 2.426 83 Y HA 0.384 4.859 4.550 -0.125 0.000 0.249 83 Y C 0.825 176.737 175.900 0.020 0.000 1.103 83 Y CA -0.330 57.766 58.100 -0.007 0.000 1.256 83 Y CB 0.902 39.348 38.460 -0.022 0.000 1.208 83 Y HN -0.241 nan 8.280 nan 0.000 0.519 84 R N 0.963 121.556 120.500 0.155 0.000 2.629 84 R HA 0.303 4.568 4.340 -0.125 0.000 0.266 84 R C -2.140 174.240 176.300 0.133 0.000 1.051 84 R CA -0.547 55.646 56.100 0.155 0.000 0.895 84 R CB 1.871 32.313 30.300 0.237 0.000 1.246 84 R HN 0.039 nan 8.270 nan 0.000 0.459 85 N N 1.025 119.736 118.700 0.017 0.000 2.549 85 N HA 0.325 4.990 4.740 -0.125 0.000 0.281 85 N C -0.423 174.914 175.510 -0.288 0.000 1.084 85 N CA -0.073 52.904 53.050 -0.121 0.000 0.862 85 N CB 1.916 40.248 38.487 -0.260 0.000 1.333 85 N HN 0.637 nan 8.380 nan 0.000 0.523 86 A N 2.183 124.940 122.820 -0.105 0.000 2.251 86 A HA 0.105 4.351 4.320 -0.125 0.000 0.209 86 A C 0.027 177.594 177.584 -0.027 0.000 1.187 86 A CA 0.188 52.173 52.037 -0.086 0.000 0.823 86 A CB -0.537 18.424 19.000 -0.065 0.000 0.846 86 A HN 0.798 nan 8.150 nan 0.000 0.486 87 H N 0.367 119.489 119.070 0.087 0.000 2.672 87 H HA -0.144 4.337 4.556 -0.125 0.000 0.325 87 H C 0.091 175.451 175.328 0.055 0.000 1.158 87 H CA 0.886 56.971 56.048 0.061 0.000 1.134 87 H CB -2.058 27.723 29.762 0.032 0.000 1.553 87 H HN 0.846 nan 8.280 nan 0.000 0.419 88 S N -1.695 114.114 115.700 0.181 0.000 2.611 88 S HA 0.897 5.292 4.470 -0.125 0.000 0.268 88 S C -0.884 173.861 174.600 0.243 0.000 1.156 88 S CA -0.501 57.801 58.200 0.170 0.000 0.817 88 S CB 2.866 66.133 63.200 0.112 0.000 1.122 88 S HN 1.016 nan 8.310 nan 0.000 0.466 89 A N 0.727 123.652 122.820 0.175 0.000 2.488 89 A HA 0.827 5.072 4.320 -0.125 0.000 0.298 89 A C -0.625 176.969 177.584 0.015 0.000 1.044 89 A CA -0.703 51.361 52.037 0.046 0.000 0.693 89 A CB 1.688 20.671 19.000 -0.028 0.000 1.272 89 A HN 0.873 nan 8.150 nan 0.000 0.402 90 T N 2.099 116.597 114.554 -0.094 0.000 2.823 90 T HA 0.692 4.968 4.350 -0.125 0.000 0.279 90 T C 0.057 174.507 174.700 -0.417 0.000 0.998 90 T CA -0.100 61.794 62.100 -0.344 0.000 0.994 90 T CB 1.362 69.817 68.868 -0.687 0.000 0.960 90 T HN 1.005 nan 8.240 nan 0.000 0.448 91 T N 0.315 114.630 114.554 -0.398 0.000 2.797 91 T HA 0.587 4.862 4.350 -0.125 0.000 0.279 91 T C -0.876 173.569 174.700 -0.426 0.000 0.991 91 T CA -0.885 61.037 62.100 -0.296 0.000 0.979 91 T CB 1.051 69.830 68.868 -0.148 0.000 0.943 91 T HN 0.555 nan 8.240 nan 0.000 0.444 92 W N 1.859 122.764 121.300 -0.658 0.000 2.478 92 W HA 0.566 5.154 4.660 -0.119 0.000 0.318 92 W C 0.110 176.281 176.519 -0.579 0.000 1.062 92 W CA -0.876 56.042 57.345 -0.713 0.000 1.210 92 W CB 2.140 30.687 29.460 -1.521 0.000 1.325 92 W HN 0.692 nan 8.180 nan 0.000 0.496 93 S N 1.968 117.616 115.700 -0.086 0.000 2.502 93 S HA 0.873 5.268 4.470 -0.125 0.000 0.304 93 S C -0.114 174.506 174.600 0.034 0.000 1.097 93 S CA -0.067 58.116 58.200 -0.029 0.000 1.045 93 S CB 1.351 64.539 63.200 -0.020 0.000 1.019 93 S HN 0.744 nan 8.310 nan 0.000 0.481 94 G N 2.667 111.513 108.800 0.076 0.000 2.500 94 G HA2 0.546 4.431 3.960 -0.125 0.000 0.299 94 G HA3 0.546 4.431 3.960 -0.125 0.000 0.299 94 G C -2.118 172.864 174.900 0.137 0.000 1.242 94 G CA -0.681 44.488 45.100 0.116 0.000 0.859 94 G HN 0.865 nan 8.290 nan 0.000 0.481 95 Q N -1.200 118.688 119.800 0.148 0.000 2.345 95 Q HA 0.600 4.865 4.340 -0.125 0.000 0.275 95 Q C -1.892 174.210 176.000 0.171 0.000 1.063 95 Q CA -1.050 54.849 55.803 0.159 0.000 0.819 95 Q CB 2.640 31.450 28.738 0.120 0.000 1.356 95 Q HN 0.731 nan 8.270 nan 0.000 0.418 96 Y N 1.927 122.264 120.300 0.062 0.000 2.316 96 Y HA 0.516 4.991 4.550 -0.125 0.000 0.331 96 Y C -1.351 174.596 175.900 0.079 0.000 1.083 96 Y CA -0.398 57.723 58.100 0.033 0.000 1.206 96 Y CB 1.223 39.684 38.460 0.001 0.000 1.195 96 Y HN 0.498 nan 8.280 nan 0.000 0.497 97 V N 7.491 127.045 119.914 -0.600 0.000 2.407 97 V HA 0.502 4.547 4.120 -0.125 0.000 0.291 97 V C 0.651 176.323 176.094 -0.705 0.000 1.018 97 V CA -0.411 61.610 62.300 -0.464 0.000 0.842 97 V CB 0.890 32.617 31.823 -0.160 0.000 0.996 97 V HN 1.085 nan 8.190 nan 0.000 0.426 98 G N 2.631 111.108 108.800 -0.539 0.000 2.516 98 G HA2 0.682 4.567 3.960 -0.125 0.000 0.276 98 G HA3 0.682 4.567 3.960 -0.125 0.000 0.276 98 G C 0.341 175.207 174.900 -0.058 0.000 1.390 98 G CA 0.293 45.252 45.100 -0.236 0.000 1.050 98 G HN 1.655 nan 8.290 nan 0.000 0.519 99 G N -2.840 105.982 108.800 0.036 0.000 2.498 99 G HA2 0.381 4.266 3.960 -0.125 0.000 0.651 99 G HA3 0.381 4.266 3.960 -0.125 0.000 0.651 99 G C 0.889 175.818 174.900 0.049 0.000 1.284 99 G CA 0.465 45.587 45.100 0.037 0.000 0.950 99 G HN 1.682 nan 8.290 nan 0.000 0.511 100 A N -0.747 122.096 122.820 0.038 0.000 2.019 100 A HA 0.267 4.512 4.320 -0.125 0.000 0.219 100 A C 1.377 178.983 177.584 0.037 0.000 1.164 100 A CA 2.451 54.507 52.037 0.033 0.000 0.644 100 A CB -0.381 18.634 19.000 0.024 0.000 0.805 100 A HN 1.532 nan 8.150 nan 0.000 0.449 101 E N 0.174 120.401 120.200 0.045 0.000 3.012 101 E HA 0.623 4.898 4.350 -0.125 0.000 0.228 101 E C -0.074 176.580 176.600 0.090 0.000 1.184 101 E CA -0.059 56.378 56.400 0.062 0.000 1.407 101 E CB -0.640 29.093 29.700 0.055 0.000 1.438 101 E HN 0.360 nan 8.360 nan 0.000 0.435 102 A N 2.559 125.447 122.820 0.114 0.000 2.531 102 A HA 0.393 4.638 4.320 -0.125 0.000 0.236 102 A C 0.396 178.185 177.584 0.342 0.000 1.062 102 A CA -0.101 52.041 52.037 0.174 0.000 0.760 102 A CB 0.160 19.346 19.000 0.310 0.000 0.995 102 A HN 0.623 nan 8.150 nan 0.000 0.501 103 R N 1.050 121.696 120.500 0.243 0.000 2.740 103 R HA 0.731 4.997 4.340 -0.125 0.000 0.273 103 R C -1.817 174.552 176.300 0.115 0.000 0.998 103 R CA -0.833 55.452 56.100 0.309 0.000 0.900 103 R CB 1.280 31.698 30.300 0.196 0.000 1.223 103 R HN 0.449 nan 8.270 nan 0.000 0.466 104 I N 2.514 123.156 120.570 0.120 0.000 2.382 104 I HA 0.277 4.372 4.170 -0.125 0.000 0.285 104 I C -0.799 175.492 176.117 0.289 0.000 1.007 104 I CA -1.066 60.289 61.300 0.091 0.000 1.142 104 I CB 1.717 39.636 38.000 -0.136 0.000 1.289 104 I HN 0.479 nan 8.210 nan 0.000 0.453 105 N N 5.166 123.997 118.700 0.217 0.000 2.422 105 N HA 0.407 5.072 4.740 -0.125 0.000 0.266 105 N C -0.256 175.396 175.510 0.237 0.000 1.007 105 N CA -0.207 52.976 53.050 0.222 0.000 0.941 105 N CB 1.974 40.543 38.487 0.137 0.000 1.115 105 N HN 0.633 nan 8.380 nan 0.000 0.492 106 T N -0.984 113.751 114.554 0.302 0.000 2.906 106 T HA 0.524 4.799 4.350 -0.125 0.000 0.295 106 T C -0.492 174.347 174.700 0.232 0.000 1.075 106 T CA -0.869 61.407 62.100 0.293 0.000 1.005 106 T CB 2.083 71.233 68.868 0.470 0.000 1.136 106 T HN 0.293 nan 8.240 nan 0.000 0.498 107 Q N 0.913 120.787 119.800 0.123 0.000 2.348 107 Q HA 0.609 4.874 4.340 -0.125 0.000 0.271 107 Q C -1.113 174.866 176.000 -0.035 0.000 1.067 107 Q CA -1.015 54.777 55.803 -0.020 0.000 0.839 107 Q CB 2.453 31.148 28.738 -0.072 0.000 1.354 107 Q HN 0.844 nan 8.270 nan 0.000 0.447 108 W N 1.616 122.797 121.300 -0.198 0.000 3.031 108 W HA 0.728 5.313 4.660 -0.125 0.000 0.337 108 W C -2.129 174.187 176.519 -0.339 0.000 1.187 108 W CA -1.036 56.046 57.345 -0.439 0.000 1.166 108 W CB 0.746 29.654 29.460 -0.921 0.000 1.437 108 W HN 0.431 nan 8.180 nan 0.000 0.551 109 L N 3.740 124.991 121.223 0.046 0.000 2.376 109 L HA 0.392 4.657 4.340 -0.125 0.000 0.275 109 L C -0.937 175.957 176.870 0.041 0.000 0.987 109 L CA -0.975 53.892 54.840 0.045 0.000 0.828 109 L CB 1.885 43.916 42.059 -0.048 0.000 1.249 109 L HN 0.290 nan 8.230 nan 0.000 0.409 110 L N 3.359 124.658 121.223 0.127 0.000 2.295 110 L HA 0.526 4.791 4.340 -0.125 0.000 0.281 110 L C -0.339 176.531 176.870 -0.000 0.000 1.018 110 L CA 0.250 55.092 54.840 0.003 0.000 0.841 110 L CB 1.434 43.456 42.059 -0.062 0.000 1.218 110 L HN 0.451 nan 8.230 nan 0.000 0.424 111 T N 3.211 117.758 114.554 -0.012 0.000 2.767 111 T HA 0.481 4.756 4.350 -0.125 0.000 0.288 111 T C 0.104 174.802 174.700 -0.003 0.000 0.963 111 T CA -0.294 61.797 62.100 -0.016 0.000 1.019 111 T CB 0.871 69.729 68.868 -0.017 0.000 0.923 111 T HN 0.650 nan 8.240 nan 0.000 0.468 112 S N 1.866 117.553 115.700 -0.022 0.000 2.541 112 S HA 0.562 4.957 4.470 -0.125 0.000 0.283 112 S C 0.904 175.500 174.600 -0.007 0.000 1.196 112 S CA -0.891 57.304 58.200 -0.007 0.000 1.062 112 S CB 1.178 64.356 63.200 -0.036 0.000 1.009 112 S HN 0.895 nan 8.310 nan 0.000 0.502 113 G N 2.294 111.107 108.800 0.022 0.000 2.299 113 G HA2 0.420 4.305 3.960 -0.125 0.000 0.256 113 G HA3 0.420 4.305 3.960 -0.125 0.000 0.256 113 G C 0.167 175.049 174.900 -0.031 0.000 1.259 113 G CA -0.167 44.931 45.100 -0.002 0.000 0.943 113 G HN 0.707 nan 8.290 nan 0.000 0.479 114 T N -0.824 113.704 114.554 -0.042 0.000 2.865 114 T HA 0.728 5.004 4.350 -0.125 0.000 0.294 114 T C 0.500 175.176 174.700 -0.038 0.000 1.119 114 T CA -0.193 61.875 62.100 -0.052 0.000 1.007 114 T CB 1.477 70.297 68.868 -0.079 0.000 1.225 114 T HN 0.774 nan 8.240 nan 0.000 0.515 115 T N -0.667 113.868 114.554 -0.031 0.000 2.813 115 T HA 0.291 4.566 4.350 -0.125 0.000 0.297 115 T C 1.147 175.848 174.700 0.001 0.000 1.036 115 T CA -0.485 61.607 62.100 -0.013 0.000 1.044 115 T CB 0.343 69.209 68.868 -0.003 0.000 0.993 115 T HN 0.705 nan 8.240 nan 0.000 0.535 116 E N 0.785 120.994 120.200 0.014 0.000 2.118 116 E HA -0.169 4.106 4.350 -0.125 0.000 0.195 116 E C 2.454 179.094 176.600 0.066 0.000 0.992 116 E CA 1.236 57.656 56.400 0.032 0.000 0.804 116 E CB -0.450 29.267 29.700 0.029 0.000 0.741 116 E HN 0.829 nan 8.360 nan 0.000 0.458 117 A N 1.682 124.543 122.820 0.068 0.000 1.972 117 A HA -0.153 4.092 4.320 -0.125 0.000 0.219 117 A C 1.674 179.367 177.584 0.181 0.000 1.169 117 A CA 1.230 53.335 52.037 0.114 0.000 0.635 117 A CB -0.135 18.915 19.000 0.084 0.000 0.810 117 A HN 0.114 nan 8.150 nan 0.000 0.446 118 N N -0.557 118.186 118.700 0.072 0.000 2.230 118 N HA 0.249 4.914 4.740 -0.125 0.000 0.202 118 N C 1.352 176.739 175.510 -0.206 0.000 1.119 118 N CA 0.752 53.764 53.050 -0.062 0.000 0.851 118 N CB 0.157 38.585 38.487 -0.099 0.000 0.990 118 N HN 0.427 nan 8.380 nan 0.000 0.497 119 A N 1.201 123.997 122.820 -0.042 0.000 2.019 119 A HA -0.120 4.126 4.320 -0.125 0.000 0.219 119 A C 1.926 179.475 177.584 -0.059 0.000 1.164 119 A CA 0.770 52.778 52.037 -0.048 0.000 0.644 119 A CB -0.900 18.114 19.000 0.023 0.000 0.805 119 A HN 0.627 nan 8.150 nan 0.000 0.449 120 W N 1.380 122.675 121.300 -0.007 0.000 2.364 120 W HA -0.145 4.510 4.660 -0.009 0.000 0.281 120 W C 0.890 177.404 176.519 -0.009 0.000 1.219 120 W CA 1.291 58.630 57.345 -0.009 0.000 1.220 120 W CB -0.510 28.945 29.460 -0.009 0.000 1.127 120 W HN 0.501 nan 8.180 nan 0.000 0.556 121 K N 1.456 121.214 120.400 -1.070 0.000 2.576 121 K HA 0.246 4.492 4.320 -0.125 0.000 0.209 121 K C 1.348 177.664 176.600 -0.473 0.000 1.049 121 K CA 0.604 56.304 56.287 -0.979 0.000 1.140 121 K CB -0.058 31.471 32.500 -1.618 0.000 0.871 121 K HN -0.020 nan 8.250 nan 0.000 0.479 122 S N -0.275 115.249 115.700 -0.294 0.000 2.461 122 S HA -0.025 4.370 4.470 -0.125 0.000 0.228 122 S C 0.485 175.017 174.600 -0.114 0.000 1.005 122 S CA 0.169 58.265 58.200 -0.172 0.000 0.942 122 S CB -0.193 62.941 63.200 -0.109 0.000 0.776 122 S HN 0.233 nan 8.310 nan 0.000 0.514 123 T N 2.482 116.976 114.554 -0.100 0.000 2.847 123 T HA 0.578 4.853 4.350 -0.125 0.000 0.291 123 T C -0.624 174.052 174.700 -0.039 0.000 0.998 123 T CA -0.603 61.465 62.100 -0.052 0.000 0.967 123 T CB 1.444 70.288 68.868 -0.039 0.000 0.954 123 T HN 0.178 nan 8.240 nan 0.000 0.441 124 L N 2.822 124.050 121.223 0.008 0.000 2.357 124 L HA 0.772 5.037 4.340 -0.125 0.000 0.273 124 L C -0.038 176.835 176.870 0.005 0.000 1.080 124 L CA -0.918 53.949 54.840 0.045 0.000 0.803 124 L CB 1.385 43.545 42.059 0.168 0.000 1.174 124 L HN 0.333 nan 8.230 nan 0.000 0.443 125 V N 1.537 121.317 119.914 -0.223 0.000 2.735 125 V HA 0.977 5.022 4.120 -0.125 0.000 0.310 125 V C -0.147 175.311 176.094 -1.061 0.000 1.061 125 V CA 0.169 62.142 62.300 -0.545 0.000 0.913 125 V CB 1.740 33.375 31.823 -0.313 0.000 1.005 125 V HN 0.868 nan 8.190 nan 0.000 0.428 126 G N 3.987 111.665 108.800 -1.870 0.000 2.634 126 G HA2 0.685 4.570 3.960 -0.125 0.000 0.309 126 G HA3 0.685 4.570 3.960 -0.125 0.000 0.309 126 G C -1.625 172.467 174.900 -1.347 0.000 1.299 126 G CA -0.210 43.867 45.100 -1.704 0.000 0.798 126 G HN 1.507 nan 8.290 nan 0.000 0.490 127 H N -1.306 117.371 119.070 -0.654 0.000 2.947 127 H HA 0.739 5.219 4.556 -0.126 0.000 0.354 127 H C -2.035 173.402 175.328 0.182 0.000 1.085 127 H CA -0.969 54.967 56.048 -0.185 0.000 1.253 127 H CB 2.304 31.991 29.762 -0.124 0.000 1.757 127 H HN 0.275 nan 8.280 nan 0.000 0.523 128 D N 2.350 122.997 120.400 0.412 0.000 2.498 128 D HA 0.342 4.907 4.640 -0.125 0.000 0.247 128 D C -0.458 175.942 176.300 0.165 0.000 1.070 128 D CA -0.560 53.603 54.000 0.272 0.000 0.842 128 D CB 2.154 43.144 40.800 0.316 0.000 1.361 128 D HN 0.733 nan 8.370 nan 0.000 0.484 129 T N -0.792 113.778 114.554 0.026 0.000 2.779 129 T HA 0.655 4.930 4.350 -0.125 0.000 0.280 129 T C -0.326 174.364 174.700 -0.017 0.000 0.987 129 T CA -0.717 61.442 62.100 0.098 0.000 0.966 129 T CB 0.285 69.239 68.868 0.143 0.000 0.933 129 T HN 0.059 nan 8.240 nan 0.000 0.442 130 F N 2.274 122.395 119.950 0.285 0.000 2.421 130 F HA 0.629 5.081 4.527 -0.125 0.000 0.337 130 F C 1.224 177.337 175.800 0.523 0.000 1.105 130 F CA -0.554 57.678 58.000 0.386 0.000 1.049 130 F CB 2.100 41.307 39.000 0.345 0.000 1.139 130 F HN 0.844 nan 8.300 nan 0.000 0.479 131 T N -1.123 113.868 114.554 0.727 0.000 2.907 131 T HA 0.393 4.668 4.350 -0.125 0.000 0.290 131 T C 0.521 175.479 174.700 0.430 0.000 1.066 131 T CA -1.048 61.408 62.100 0.593 0.000 1.012 131 T CB 2.001 71.067 68.868 0.330 0.000 1.184 131 T HN 0.307 nan 8.240 nan 0.000 0.522 132 K N 0.054 120.490 120.400 0.059 0.000 2.432 132 K HA 0.254 4.500 4.320 -0.125 0.000 0.196 132 K C 0.460 177.125 176.600 0.109 0.000 1.038 132 K CA 0.300 56.469 56.287 -0.195 0.000 0.986 132 K CB -0.233 32.047 32.500 -0.368 0.000 0.782 132 K HN 0.529 nan 8.250 nan 0.000 0.485 133 V N 0.936 120.940 119.914 0.151 0.000 2.960 133 V HA 0.255 4.301 4.120 -0.125 0.000 0.315 133 V C 0.183 176.257 176.094 -0.032 0.000 1.087 133 V CA -1.153 61.170 62.300 0.039 0.000 0.982 133 V CB 2.164 33.978 31.823 -0.015 0.000 1.039 133 V HN -0.070 nan 8.190 nan 0.000 0.437 134 K N 0.000 120.191 120.400 -0.349 0.000 2.780 134 K HA 0.000 4.245 4.320 -0.125 0.000 0.191 134 K CA 0.000 56.051 56.287 -0.394 0.000 0.838 134 K CB 0.000 32.174 32.500 -0.543 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543