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 1n7y_1_C DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYEQL GSTFIVTAGA DGALTGTYES XXXXAESRYV 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 2.292 3.960 -2.780 0.000 0.244 16 G C 0.000 174.766 174.900 -0.223 0.000 0.946 16 G CA 0.000 45.032 45.100 -0.112 0.000 0.502 17 I N 1.880 122.228 120.570 -0.370 0.000 2.703 17 I HA 0.115 2.618 4.170 -2.780 0.000 0.259 17 I C 1.030 177.155 176.117 0.014 0.000 1.151 17 I CA 0.745 61.902 61.300 -0.237 0.000 1.470 17 I CB -0.135 37.554 38.000 -0.518 0.000 1.112 17 I HN 0.141 nan 8.210 nan 0.000 0.437 18 T N 2.136 116.621 114.554 -0.115 0.000 2.866 18 T HA 0.370 3.052 4.350 -2.780 0.000 0.293 18 T C 0.339 174.978 174.700 -0.102 0.000 1.005 18 T CA 0.953 62.995 62.100 -0.097 0.000 1.162 18 T CB 0.334 69.139 68.868 -0.105 0.000 0.968 18 T HN 0.684 nan 8.240 nan 0.000 0.530 19 G N 2.735 111.458 108.800 -0.129 0.000 2.325 19 G HA2 0.197 2.489 3.960 -2.780 0.000 0.285 19 G HA3 0.197 2.489 3.960 -2.780 0.000 0.285 19 G C -0.814 173.873 174.900 -0.356 0.000 1.303 19 G CA -0.961 43.990 45.100 -0.248 0.000 0.970 19 G HN 0.687 nan 8.290 nan 0.000 0.490 20 T N 0.582 114.833 114.554 -0.504 0.000 2.799 20 T HA 0.594 3.276 4.350 -2.780 0.000 0.286 20 T C -1.056 173.073 174.700 -0.952 0.000 0.973 20 T CA 0.291 62.014 62.100 -0.629 0.000 1.035 20 T CB 0.889 69.452 68.868 -0.508 0.000 0.932 20 T HN 0.461 nan 8.240 nan 0.000 0.469 21 W N 1.957 122.651 121.300 -1.010 0.000 2.702 21 W HA 0.570 3.560 4.660 -2.782 0.000 0.331 21 W C -1.159 174.921 176.519 -0.731 0.000 1.049 21 W CA -0.955 55.882 57.345 -0.848 0.000 1.230 21 W CB 1.142 29.943 29.460 -1.097 0.000 1.408 21 W HN 0.574 nan 8.180 nan 0.000 0.492 22 Y N 2.193 122.629 120.300 0.227 0.000 2.352 22 Y HA 0.264 3.145 4.550 -2.781 0.000 0.339 22 Y C 0.615 176.694 175.900 0.297 0.000 0.992 22 Y CA -1.228 56.994 58.100 0.204 0.000 1.100 22 Y CB 1.223 39.730 38.460 0.078 0.000 1.192 22 Y HN 0.304 nan 8.280 nan 0.000 0.458 23 E N 2.902 123.293 120.200 0.319 0.000 2.280 23 E HA 0.136 2.818 4.350 -2.780 0.000 0.264 23 E C 0.115 176.737 176.600 0.036 0.000 1.064 23 E CA -0.322 56.040 56.400 -0.065 0.000 0.900 23 E CB 1.223 30.739 29.700 -0.307 0.000 1.123 23 E HN 0.884 nan 8.360 nan 0.000 0.418 24 Q N 0.296 120.086 119.800 -0.017 0.000 2.182 24 Q HA -0.169 2.503 4.340 -2.780 0.000 0.213 24 Q C 0.921 176.951 176.000 0.049 0.000 1.000 24 Q CA 1.552 57.376 55.803 0.034 0.000 0.889 24 Q CB -0.065 28.691 28.738 0.031 0.000 0.932 24 Q HN 0.366 nan 8.270 nan 0.000 0.415 25 L N -1.466 119.789 121.223 0.054 0.000 3.218 25 L HA 0.291 2.963 4.340 -2.780 0.000 0.279 25 L C 0.732 177.647 176.870 0.075 0.000 1.287 25 L CA 0.991 55.866 54.840 0.059 0.000 1.024 25 L CB 0.391 42.480 42.059 0.051 0.000 1.409 25 L HN 0.450 nan 8.230 nan 0.000 0.580 26 G N -0.810 108.049 108.800 0.098 0.000 2.796 26 G HA2 -0.218 2.074 3.960 -2.780 0.000 0.198 26 G HA3 -0.218 2.074 3.960 -2.780 0.000 0.198 26 G C 0.502 175.482 174.900 0.132 0.000 1.062 26 G CA -0.055 45.108 45.100 0.104 0.000 0.752 26 G HN 0.275 nan 8.290 nan 0.000 0.487 27 S N 1.245 117.032 115.700 0.145 0.000 2.566 27 S HA 0.515 3.317 4.470 -2.780 0.000 0.280 27 S C 0.093 174.739 174.600 0.077 0.000 1.343 27 S CA 1.088 59.358 58.200 0.116 0.000 1.036 27 S CB 1.131 64.472 63.200 0.236 0.000 0.866 27 S HN 0.636 nan 8.310 nan 0.000 0.526 28 T N 3.042 117.528 114.554 -0.113 0.000 2.916 28 T HA 0.610 3.292 4.350 -2.780 0.000 0.298 28 T C -0.949 173.559 174.700 -0.321 0.000 1.031 28 T CA -0.530 61.465 62.100 -0.176 0.000 0.993 28 T CB 0.686 69.486 68.868 -0.114 0.000 1.045 28 T HN 0.485 nan 8.240 nan 0.000 0.454 29 F N 2.083 121.772 119.950 -0.435 0.000 2.576 29 F HA 0.854 3.715 4.527 -2.777 0.000 0.313 29 F C -1.557 174.052 175.800 -0.318 0.000 1.078 29 F CA -1.547 56.193 58.000 -0.433 0.000 0.921 29 F CB 1.025 39.706 39.000 -0.533 0.000 1.232 29 F HN 0.197 nan 8.300 nan 0.000 0.459 30 I N 4.629 125.147 120.570 -0.086 0.000 2.354 30 I HA 0.605 3.107 4.170 -2.780 0.000 0.292 30 I C -0.640 175.470 176.117 -0.011 0.000 0.989 30 I CA -1.185 60.042 61.300 -0.122 0.000 1.188 30 I CB 0.893 38.825 38.000 -0.113 0.000 1.342 30 I HN 0.691 nan 8.210 nan 0.000 0.457 31 V N 5.729 125.623 119.914 -0.033 0.000 2.789 31 V HA 0.624 3.076 4.120 -2.780 0.000 0.311 31 V C -0.423 175.623 176.094 -0.080 0.000 1.073 31 V CA -0.083 62.194 62.300 -0.038 0.000 0.921 31 V CB 2.542 34.362 31.823 -0.005 0.000 1.009 31 V HN 0.899 nan 8.190 nan 0.000 0.426 32 T N 5.820 120.321 114.554 -0.088 0.000 2.770 32 T HA 0.663 3.345 4.350 -2.780 0.000 0.283 32 T C -0.191 174.449 174.700 -0.101 0.000 0.988 32 T CA 0.036 62.085 62.100 -0.084 0.000 0.957 32 T CB 1.287 70.122 68.868 -0.055 0.000 0.930 32 T HN 1.047 nan 8.240 nan 0.000 0.443 33 A N 3.165 125.897 122.820 -0.147 0.000 2.294 33 A HA 0.700 3.352 4.320 -2.780 0.000 0.316 33 A C 0.832 178.417 177.584 0.003 0.000 1.359 33 A CA -0.651 51.258 52.037 -0.213 0.000 0.956 33 A CB 0.011 18.671 19.000 -0.566 0.000 1.155 33 A HN 0.906 nan 8.150 nan 0.000 0.544 34 G N 0.640 109.523 108.800 0.137 0.000 2.476 34 G HA2 0.467 2.759 3.960 -2.780 0.000 0.269 34 G HA3 0.467 2.759 3.960 -2.780 0.000 0.269 34 G C 1.070 176.086 174.900 0.194 0.000 1.195 34 G CA 0.099 45.279 45.100 0.133 0.000 0.843 34 G HN 1.220 nan 8.290 nan 0.000 0.545 35 A N 1.022 123.906 122.820 0.106 0.000 1.978 35 A HA -0.099 2.553 4.320 -2.780 0.000 0.220 35 A C 1.910 179.511 177.584 0.028 0.000 1.170 35 A CA 2.076 54.158 52.037 0.074 0.000 0.636 35 A CB -0.249 18.775 19.000 0.040 0.000 0.810 35 A HN 0.667 nan 8.150 nan 0.000 0.448 36 D N -2.019 118.395 120.400 0.024 0.000 2.363 36 D HA 0.228 3.200 4.640 -2.780 0.000 0.226 36 D C 1.182 177.445 176.300 -0.062 0.000 1.020 36 D CA 0.989 54.980 54.000 -0.014 0.000 0.892 36 D CB -0.621 40.180 40.800 0.002 0.000 0.900 36 D HN 0.838 nan 8.370 nan 0.000 0.531 37 G N -0.408 108.338 108.800 -0.091 0.000 2.175 37 G HA2 -0.124 2.168 3.960 -2.780 0.000 0.244 37 G HA3 -0.124 2.168 3.960 -2.780 0.000 0.244 37 G C 0.419 175.344 174.900 0.042 0.000 0.982 37 G CA 0.093 44.991 45.100 -0.336 0.000 0.641 37 G HN 0.801 nan 8.290 nan 0.000 0.527 38 A N -0.133 122.785 122.820 0.162 0.000 2.340 38 A HA 0.784 3.436 4.320 -2.780 0.000 0.268 38 A C -0.288 177.413 177.584 0.196 0.000 1.100 38 A CA -0.082 52.049 52.037 0.156 0.000 0.803 38 A CB 0.964 20.012 19.000 0.078 0.000 1.043 38 A HN 0.906 nan 8.150 nan 0.000 0.488 39 L N 2.166 123.461 121.223 0.120 0.000 2.325 39 L HA 0.648 3.320 4.340 -2.780 0.000 0.281 39 L C 0.418 177.273 176.870 -0.024 0.000 1.004 39 L CA 0.386 55.238 54.840 0.020 0.000 0.823 39 L CB 1.663 43.735 42.059 0.021 0.000 1.236 39 L HN 0.920 nan 8.230 nan 0.000 0.415 40 T N 0.492 115.012 114.554 -0.055 0.000 2.912 40 T HA 0.980 3.662 4.350 -2.780 0.000 0.299 40 T C -0.302 174.352 174.700 -0.078 0.000 1.052 40 T CA -0.062 62.005 62.100 -0.055 0.000 0.996 40 T CB 2.164 71.016 68.868 -0.026 0.000 1.070 40 T HN 0.918 nan 8.240 nan 0.000 0.465 41 G N 0.986 109.739 108.800 -0.077 0.000 2.356 41 G HA2 0.552 2.844 3.960 -2.780 0.000 0.281 41 G HA3 0.552 2.844 3.960 -2.780 0.000 0.281 41 G C -1.359 173.517 174.900 -0.041 0.000 1.246 41 G CA -0.524 44.537 45.100 -0.064 0.000 0.889 41 G HN 0.930 nan 8.290 nan 0.000 0.486 42 T N -0.123 114.424 114.554 -0.012 0.000 2.912 42 T HA 0.593 3.275 4.350 -2.780 0.000 0.299 42 T C -1.805 172.958 174.700 0.105 0.000 1.052 42 T CA -0.210 61.916 62.100 0.044 0.000 0.996 42 T CB 1.961 70.849 68.868 0.033 0.000 1.070 42 T HN 0.556 nan 8.240 nan 0.000 0.465 43 Y N 1.842 122.169 120.300 0.046 0.000 2.429 43 Y HA 0.514 3.414 4.550 -2.750 0.000 0.342 43 Y C -0.323 175.736 175.900 0.265 0.000 1.004 43 Y CA -0.821 57.350 58.100 0.119 0.000 1.075 43 Y CB 1.293 39.773 38.460 0.033 0.000 1.214 43 Y HN 0.597 nan 8.280 nan 0.000 0.455 44 E N 3.660 123.934 120.200 0.124 0.000 2.216 44 E HA 0.293 2.975 4.350 -2.780 0.000 0.260 44 E C -0.795 175.958 176.600 0.256 0.000 0.880 44 E CA -0.782 55.761 56.400 0.238 0.000 0.765 44 E CB 1.661 31.412 29.700 0.085 0.000 1.174 44 E HN 0.638 nan 8.360 nan 0.000 0.417 51 E N 0.668 120.645 120.200 -0.371 0.000 2.153 51 E HA -0.075 2.607 4.350 -2.780 0.000 0.194 51 E C 0.735 177.272 176.600 -0.105 0.000 0.988 51 E CA 1.348 57.539 56.400 -0.348 0.000 0.811 51 E CB 0.044 29.567 29.700 -0.295 0.000 0.746 51 E HN 0.513 nan 8.360 nan 0.000 0.466 52 S N 0.068 115.746 115.700 -0.037 0.000 2.574 52 S HA 0.202 3.004 4.470 -2.780 0.000 0.242 52 S C -0.119 174.574 174.600 0.155 0.000 0.982 52 S CA -0.225 58.072 58.200 0.161 0.000 0.977 52 S CB 0.309 63.636 63.200 0.211 0.000 0.814 52 S HN 0.084 nan 8.310 nan 0.000 0.464 53 R N 1.036 121.462 120.500 -0.124 0.000 2.393 53 R HA 0.557 3.229 4.340 -2.780 0.000 0.310 53 R C -1.471 174.661 176.300 -0.279 0.000 0.968 53 R CA -0.329 55.755 56.100 -0.026 0.000 0.867 53 R CB 1.073 31.377 30.300 0.006 0.000 1.124 53 R HN 0.247 nan 8.270 nan 0.000 0.450 54 Y N 0.051 120.456 120.300 0.175 0.000 2.512 54 Y HA 0.261 3.242 4.550 -2.614 0.000 0.348 54 Y C 0.148 176.064 175.900 0.027 0.000 0.990 54 Y CA -1.132 57.025 58.100 0.095 0.000 1.033 54 Y CB 1.764 40.262 38.460 0.064 0.000 1.259 54 Y HN 0.180 nan 8.280 nan 0.000 0.461 55 V N 4.517 124.503 119.914 0.120 0.000 2.572 55 V HA 0.137 2.589 4.120 -2.780 0.000 0.291 55 V C -0.252 175.838 176.094 -0.006 0.000 1.039 55 V CA -0.181 62.142 62.300 0.039 0.000 1.055 55 V CB 0.386 32.218 31.823 0.015 0.000 0.969 55 V HN 0.542 nan 8.190 nan 0.000 0.482 56 L N 3.913 125.114 121.223 -0.036 0.000 2.334 56 L HA 0.971 3.643 4.340 -2.780 0.000 0.273 56 L C -0.333 176.501 176.870 -0.060 0.000 1.013 56 L CA 0.013 54.804 54.840 -0.081 0.000 0.816 56 L CB 2.155 44.080 42.059 -0.224 0.000 1.278 56 L HN 0.524 nan 8.230 nan 0.000 0.431 57 T N 1.234 115.786 114.554 -0.004 0.000 2.993 57 T HA 0.877 3.559 4.350 -2.780 0.000 0.312 57 T C -0.493 174.259 174.700 0.088 0.000 1.115 57 T CA 0.145 62.256 62.100 0.019 0.000 1.027 57 T CB 1.187 70.064 68.868 0.016 0.000 1.116 57 T HN 1.335 nan 8.240 nan 0.000 0.464 58 G N 2.922 111.775 108.800 0.088 0.000 2.554 58 G HA2 0.708 3.000 3.960 -2.780 0.000 0.306 58 G HA3 0.708 3.000 3.960 -2.780 0.000 0.306 58 G C -2.055 172.928 174.900 0.137 0.000 1.320 58 G CA -0.791 44.397 45.100 0.147 0.000 0.800 58 G HN 0.683 nan 8.290 nan 0.000 0.481 59 R N -1.050 119.553 120.500 0.172 0.000 2.771 59 R HA 0.650 3.323 4.340 -2.780 0.000 0.274 59 R C -1.603 174.852 176.300 0.257 0.000 0.987 59 R CA -0.685 55.518 56.100 0.171 0.000 0.908 59 R CB 1.692 32.043 30.300 0.085 0.000 1.213 59 R HN 0.934 nan 8.270 nan 0.000 0.468 60 Y N -2.261 118.065 120.300 0.043 0.000 2.638 60 Y HA 0.429 3.311 4.550 -2.780 0.000 0.335 60 Y C -1.049 174.873 175.900 0.037 0.000 1.155 60 Y CA -1.622 56.507 58.100 0.048 0.000 1.046 60 Y CB 1.021 39.503 38.460 0.037 0.000 1.303 60 Y HN 0.429 nan 8.280 nan 0.000 0.460 61 D N 1.362 121.727 120.400 -0.059 0.000 2.338 61 D HA 0.153 3.125 4.640 -2.780 0.000 0.255 61 D C 0.698 176.831 176.300 -0.278 0.000 1.237 61 D CA 0.517 54.430 54.000 -0.145 0.000 0.883 61 D CB 1.025 41.841 40.800 0.027 0.000 1.087 61 D HN 0.699 nan 8.370 nan 0.000 0.485 62 S N 2.323 117.739 115.700 -0.473 0.000 2.593 62 S HA 0.252 3.054 4.470 -2.780 0.000 0.217 62 S C 0.760 175.312 174.600 -0.079 0.000 0.966 62 S CA -0.087 57.902 58.200 -0.352 0.000 0.914 62 S CB 0.277 63.246 63.200 -0.384 0.000 0.776 62 S HN 0.450 nan 8.310 nan 0.000 0.523 63 A N 2.347 125.139 122.820 -0.047 0.000 3.453 63 A HA 0.560 3.212 4.320 -2.780 0.000 0.262 63 A C -2.621 174.978 177.584 0.026 0.000 1.026 63 A CA -1.109 50.928 52.037 0.002 0.000 0.938 63 A CB 0.374 19.367 19.000 -0.013 0.000 1.246 63 A HN 0.416 nan 8.150 nan 0.000 0.546 64 P HA 0.491 nan 4.420 nan 0.000 0.274 64 P C 0.308 177.647 177.300 0.065 0.000 1.256 64 P CA -0.058 63.088 63.100 0.076 0.000 0.795 64 P CB 0.921 32.697 31.700 0.127 0.000 1.038 65 A N 0.661 123.517 122.820 0.060 0.000 2.386 65 A HA 0.361 3.013 4.320 -2.780 0.000 0.248 65 A C 1.158 178.778 177.584 0.059 0.000 1.082 65 A CA 0.360 52.428 52.037 0.051 0.000 0.789 65 A CB -0.517 18.509 19.000 0.043 0.000 1.025 65 A HN 0.661 nan 8.150 nan 0.000 0.490 66 T N -2.094 112.489 114.554 0.049 0.000 3.129 66 T HA 0.148 2.830 4.350 -2.780 0.000 0.267 66 T C 0.039 174.763 174.700 0.039 0.000 1.018 66 T CA 0.484 62.613 62.100 0.048 0.000 0.903 66 T CB -0.285 68.610 68.868 0.044 0.000 1.067 66 T HN 0.649 nan 8.240 nan 0.000 0.549 67 D N 1.012 121.434 120.400 0.035 0.000 2.352 67 D HA 0.314 3.286 4.640 -2.780 0.000 0.236 67 D C 1.596 177.912 176.300 0.027 0.000 1.148 67 D CA 0.147 54.164 54.000 0.028 0.000 0.844 67 D CB -0.662 40.153 40.800 0.025 0.000 0.933 67 D HN 0.507 nan 8.370 nan 0.000 0.507 68 G N -0.694 108.124 108.800 0.031 0.000 2.175 68 G HA2 -0.281 2.011 3.960 -2.780 0.000 0.244 68 G HA3 -0.281 2.011 3.960 -2.780 0.000 0.244 68 G C 0.422 175.337 174.900 0.025 0.000 0.982 68 G CA 0.105 45.220 45.100 0.025 0.000 0.641 68 G HN 0.415 nan 8.290 nan 0.000 0.527 69 S N 0.689 116.410 115.700 0.034 0.000 2.572 69 S HA 0.522 3.324 4.470 -2.780 0.000 0.279 69 S C 1.212 175.841 174.600 0.049 0.000 1.341 69 S CA 0.283 58.507 58.200 0.039 0.000 1.043 69 S CB 1.125 64.352 63.200 0.045 0.000 0.887 69 S HN 1.211 nan 8.310 nan 0.000 0.516 70 G N 1.216 110.045 108.800 0.048 0.000 2.621 70 G HA2 0.418 2.710 3.960 -2.780 0.000 0.271 70 G HA3 0.418 2.710 3.960 -2.780 0.000 0.271 70 G C -0.613 174.361 174.900 0.123 0.000 1.236 70 G CA -0.448 44.689 45.100 0.062 0.000 0.958 70 G HN 0.583 nan 8.290 nan 0.000 0.512 71 T N 0.625 115.300 114.554 0.203 0.000 2.758 71 T HA 0.565 3.247 4.350 -2.780 0.000 0.285 71 T C 0.512 175.345 174.700 0.223 0.000 0.981 71 T CA -0.003 62.243 62.100 0.244 0.000 0.965 71 T CB 1.148 70.235 68.868 0.365 0.000 0.927 71 T HN 0.800 nan 8.240 nan 0.000 0.448 72 A N 4.466 127.390 122.820 0.172 0.000 2.371 72 A HA 0.829 3.481 4.320 -2.780 0.000 0.257 72 A C -0.054 177.648 177.584 0.196 0.000 1.089 72 A CA -0.522 51.608 52.037 0.154 0.000 0.794 72 A CB 0.068 19.130 19.000 0.103 0.000 1.029 72 A HN 0.945 nan 8.150 nan 0.000 0.488 73 L N -1.115 120.222 121.223 0.190 0.000 2.838 73 L HA 0.975 3.647 4.340 -2.780 0.000 0.266 73 L C -0.399 176.585 176.870 0.189 0.000 1.040 73 L CA -0.536 54.442 54.840 0.231 0.000 0.906 73 L CB 1.487 43.717 42.059 0.284 0.000 1.501 73 L HN 1.130 nan 8.230 nan 0.000 0.407 74 G N -0.217 108.710 108.800 0.211 0.000 2.698 74 G HA2 0.710 3.002 3.960 -2.780 0.000 0.293 74 G HA3 0.710 3.002 3.960 -2.780 0.000 0.293 74 G C -2.442 172.610 174.900 0.252 0.000 1.437 74 G CA -0.267 44.908 45.100 0.124 0.000 0.852 74 G HN 1.235 nan 8.290 nan 0.000 0.499 75 W N -0.641 120.694 121.300 0.058 0.000 3.025 75 W HA 0.813 3.789 4.660 -2.807 0.000 0.343 75 W C -1.134 175.439 176.519 0.091 0.000 1.246 75 W CA -1.280 56.059 57.345 -0.010 0.000 1.178 75 W CB 1.073 30.421 29.460 -0.186 0.000 1.463 75 W HN 0.606 nan 8.180 nan 0.000 0.578 76 T N 1.723 116.428 114.554 0.251 0.000 2.893 76 T HA 0.603 3.285 4.350 -2.780 0.000 0.293 76 T C -1.556 173.192 174.700 0.081 0.000 1.027 76 T CA -0.627 61.545 62.100 0.120 0.000 0.988 76 T CB 1.852 70.734 68.868 0.022 0.000 1.043 76 T HN 0.441 nan 8.240 nan 0.000 0.461 77 V N 2.301 122.172 119.914 -0.072 0.000 2.444 77 V HA 0.727 3.179 4.120 -2.780 0.000 0.294 77 V C 0.001 175.707 176.094 -0.647 0.000 1.022 77 V CA -0.964 61.081 62.300 -0.425 0.000 0.850 77 V CB 1.476 32.778 31.823 -0.868 0.000 0.992 77 V HN 1.101 nan 8.190 nan 0.000 0.426 78 A N 4.188 126.744 122.820 -0.440 0.000 2.289 78 A HA 0.539 3.191 4.320 -2.780 0.000 0.298 78 A C -0.436 176.924 177.584 -0.372 0.000 1.208 78 A CA -0.422 51.409 52.037 -0.344 0.000 0.845 78 A CB 0.154 19.088 19.000 -0.110 0.000 1.125 78 A HN 0.940 nan 8.150 nan 0.000 0.517 79 W N 2.603 123.852 121.300 -0.085 0.000 1.992 79 W HA 0.335 4.851 4.660 -0.240 0.000 0.449 79 W C 0.769 177.354 176.519 0.109 0.000 0.617 79 W CA 0.008 57.225 57.345 -0.214 0.000 2.341 79 W CB 0.002 29.267 29.460 -0.326 0.000 1.156 79 W HN 0.638 nan 8.180 nan 0.000 0.538 80 K N 2.481 123.102 120.400 0.368 0.000 2.427 80 K HA 0.334 2.986 4.320 -2.780 0.000 0.252 80 K C -0.326 176.442 176.600 0.280 0.000 0.931 80 K CA -0.593 55.873 56.287 0.298 0.000 0.793 80 K CB 1.011 33.591 32.500 0.134 0.000 1.211 80 K HN 0.115 nan 8.250 nan 0.000 0.426 81 N N 1.205 120.000 118.700 0.158 0.000 3.278 81 N HA 0.183 3.255 4.740 -2.780 0.000 0.307 81 N C -0.487 174.973 175.510 -0.085 0.000 1.551 81 N CA -0.825 52.215 53.050 -0.016 0.000 0.794 81 N CB 0.188 38.561 38.487 -0.189 0.000 1.770 81 N HN 0.597 nan 8.380 nan 0.000 0.612 82 N N -1.793 116.742 118.700 -0.274 0.000 2.521 82 N HA 0.077 3.149 4.740 -2.780 0.000 0.188 82 N C -0.041 175.152 175.510 -0.528 0.000 1.146 82 N CA 0.702 53.483 53.050 -0.447 0.000 0.893 82 N CB -0.107 38.030 38.487 -0.583 0.000 0.975 82 N HN 0.425 nan 8.380 nan 0.000 0.451 83 Y N -0.336 119.951 120.300 -0.022 0.000 2.581 83 Y HA 0.362 3.239 4.550 -2.788 0.000 0.271 83 Y C 0.558 176.465 175.900 0.013 0.000 1.100 83 Y CA -0.335 57.760 58.100 -0.008 0.000 1.281 83 Y CB 0.540 38.989 38.460 -0.019 0.000 1.237 83 Y HN -0.205 nan 8.280 nan 0.000 0.514 84 R N 0.545 121.160 120.500 0.191 0.000 2.837 84 R HA 0.479 3.151 4.340 -2.780 0.000 0.271 84 R C -1.542 174.841 176.300 0.139 0.000 0.993 84 R CA -1.004 55.195 56.100 0.165 0.000 0.931 84 R CB 1.769 32.207 30.300 0.230 0.000 1.206 84 R HN -0.110 nan 8.270 nan 0.000 0.474 85 N N 0.064 118.789 118.700 0.043 0.000 2.616 85 N HA 0.214 3.286 4.740 -2.780 0.000 0.281 85 N C -1.008 174.369 175.510 -0.222 0.000 1.145 85 N CA -0.219 52.787 53.050 -0.074 0.000 0.919 85 N CB 2.019 40.378 38.487 -0.214 0.000 1.509 85 N HN 0.741 nan 8.380 nan 0.000 0.537 86 A N 2.100 124.886 122.820 -0.057 0.000 2.275 86 A HA 0.160 2.812 4.320 -2.780 0.000 0.212 86 A C 0.073 177.669 177.584 0.020 0.000 1.201 86 A CA 0.157 52.164 52.037 -0.050 0.000 0.843 86 A CB -0.526 18.454 19.000 -0.034 0.000 0.873 86 A HN 0.781 nan 8.150 nan 0.000 0.492 87 H N 0.380 119.508 119.070 0.096 0.000 2.692 87 H HA -0.152 2.739 4.556 -2.775 0.000 0.316 87 H C 0.067 175.434 175.328 0.065 0.000 1.176 87 H CA 0.849 56.937 56.048 0.066 0.000 1.142 87 H CB -2.144 27.641 29.762 0.038 0.000 1.475 87 H HN 0.812 nan 8.280 nan 0.000 0.423 88 S N -1.966 113.854 115.700 0.200 0.000 2.588 88 S HA 0.914 3.716 4.470 -2.780 0.000 0.269 88 S C -0.717 174.033 174.600 0.249 0.000 1.157 88 S CA -0.506 57.806 58.200 0.186 0.000 0.824 88 S CB 2.960 66.243 63.200 0.138 0.000 1.126 88 S HN 0.915 nan 8.310 nan 0.000 0.464 89 A N 0.549 123.463 122.820 0.157 0.000 2.549 89 A HA 0.873 3.525 4.320 -2.780 0.000 0.297 89 A C -0.659 176.931 177.584 0.009 0.000 1.061 89 A CA -0.719 51.326 52.037 0.013 0.000 0.690 89 A CB 1.783 20.750 19.000 -0.054 0.000 1.287 89 A HN 0.834 nan 8.150 nan 0.000 0.402 90 T N 1.706 116.192 114.554 -0.114 0.000 2.863 90 T HA 0.739 3.421 4.350 -2.780 0.000 0.285 90 T C -0.277 174.206 174.700 -0.362 0.000 1.009 90 T CA -0.026 61.895 62.100 -0.299 0.000 0.989 90 T CB 1.465 70.032 68.868 -0.500 0.000 1.004 90 T HN 1.102 nan 8.240 nan 0.000 0.455 91 T N 0.276 114.593 114.554 -0.396 0.000 2.848 91 T HA 0.598 3.280 4.350 -2.780 0.000 0.285 91 T C -1.061 173.398 174.700 -0.402 0.000 0.995 91 T CA -0.838 61.101 62.100 -0.268 0.000 0.970 91 T CB 1.016 69.801 68.868 -0.138 0.000 0.976 91 T HN 0.532 nan 8.240 nan 0.000 0.441 92 W N 1.971 122.914 121.300 -0.595 0.000 2.478 92 W HA 0.586 3.529 4.660 -2.862 0.000 0.318 92 W C 0.075 176.275 176.519 -0.532 0.000 1.062 92 W CA -0.837 56.103 57.345 -0.675 0.000 1.210 92 W CB 2.209 30.732 29.460 -1.562 0.000 1.325 92 W HN 0.658 nan 8.180 nan 0.000 0.496 93 S N 1.662 117.315 115.700 -0.080 0.000 2.502 93 S HA 0.864 3.666 4.470 -2.780 0.000 0.304 93 S C 0.027 174.648 174.600 0.035 0.000 1.097 93 S CA -0.007 58.176 58.200 -0.028 0.000 1.045 93 S CB 1.409 64.597 63.200 -0.021 0.000 1.019 93 S HN 0.758 nan 8.310 nan 0.000 0.481 94 G N 2.704 111.548 108.800 0.074 0.000 2.435 94 G HA2 0.514 2.806 3.960 -2.780 0.000 0.228 94 G HA3 0.514 2.806 3.960 -2.780 0.000 0.228 94 G C -2.150 172.833 174.900 0.139 0.000 1.198 94 G CA -0.588 44.582 45.100 0.117 0.000 0.948 94 G HN 0.856 nan 8.290 nan 0.000 0.487 95 Q N -1.429 118.467 119.800 0.161 0.000 2.472 95 Q HA 0.580 3.252 4.340 -2.780 0.000 0.281 95 Q C -1.990 174.117 176.000 0.180 0.000 0.997 95 Q CA -1.056 54.846 55.803 0.166 0.000 0.828 95 Q CB 2.423 31.236 28.738 0.124 0.000 1.443 95 Q HN 0.849 nan 8.270 nan 0.000 0.390 96 Y N 1.462 121.798 120.300 0.060 0.000 2.313 96 Y HA 0.568 3.449 4.550 -2.782 0.000 0.332 96 Y C -1.404 174.543 175.900 0.079 0.000 1.071 96 Y CA -0.557 57.561 58.100 0.030 0.000 1.169 96 Y CB 1.401 39.861 38.460 0.001 0.000 1.192 96 Y HN 0.497 nan 8.280 nan 0.000 0.487 97 V N 7.595 127.169 119.914 -0.568 0.000 2.376 97 V HA 0.498 2.950 4.120 -2.780 0.000 0.287 97 V C 0.672 176.302 176.094 -0.772 0.000 1.015 97 V CA -0.421 61.571 62.300 -0.512 0.000 0.834 97 V CB 0.762 32.485 31.823 -0.168 0.000 1.001 97 V HN 1.080 nan 8.190 nan 0.000 0.428 98 G N 2.704 111.032 108.800 -0.787 0.000 2.553 98 G HA2 0.693 2.985 3.960 -2.780 0.000 0.278 98 G HA3 0.693 2.985 3.960 -2.780 0.000 0.278 98 G C 0.312 175.162 174.900 -0.084 0.000 1.349 98 G CA 0.321 45.217 45.100 -0.340 0.000 1.037 98 G HN 1.571 nan 8.290 nan 0.000 0.508 99 G N -2.670 106.145 108.800 0.025 0.000 2.384 99 G HA2 0.412 2.704 3.960 -2.780 0.000 0.668 99 G HA3 0.412 2.704 3.960 -2.780 0.000 0.668 99 G C 0.812 175.735 174.900 0.040 0.000 1.280 99 G CA 0.426 45.542 45.100 0.026 0.000 0.992 99 G HN 1.647 nan 8.290 nan 0.000 0.512 100 A N -0.815 122.023 122.820 0.030 0.000 2.015 100 A HA 0.239 2.891 4.320 -2.780 0.000 0.219 100 A C 1.234 178.838 177.584 0.034 0.000 1.163 100 A CA 2.101 54.155 52.037 0.027 0.000 0.646 100 A CB -0.244 18.768 19.000 0.019 0.000 0.806 100 A HN 0.658 nan 8.150 nan 0.000 0.448 101 E N 0.738 120.962 120.200 0.040 0.000 2.698 101 E HA 0.452 3.134 4.350 -2.780 0.000 0.242 101 E C -0.253 176.397 176.600 0.083 0.000 1.243 101 E CA -0.142 56.292 56.400 0.057 0.000 1.483 101 E CB 0.007 29.736 29.700 0.047 0.000 1.495 101 E HN 0.426 nan 8.360 nan 0.000 0.440 102 A N 2.887 125.776 122.820 0.115 0.000 2.440 102 A HA 0.376 3.028 4.320 -2.780 0.000 0.251 102 A C 0.308 178.117 177.584 0.376 0.000 1.089 102 A CA -0.182 51.976 52.037 0.201 0.000 0.779 102 A CB 0.382 19.564 19.000 0.304 0.000 1.022 102 A HN 0.348 nan 8.150 nan 0.000 0.492 103 R N 1.711 122.427 120.500 0.360 0.000 2.680 103 R HA 0.557 3.229 4.340 -2.780 0.000 0.269 103 R C -1.830 174.580 176.300 0.182 0.000 1.026 103 R CA -0.629 55.703 56.100 0.386 0.000 0.889 103 R CB 1.065 31.510 30.300 0.242 0.000 1.241 103 R HN 0.543 nan 8.270 nan 0.000 0.463 104 I N 2.176 122.825 120.570 0.133 0.000 2.382 104 I HA 0.255 2.757 4.170 -2.780 0.000 0.285 104 I C -0.523 175.781 176.117 0.311 0.000 1.007 104 I CA -0.780 60.583 61.300 0.106 0.000 1.142 104 I CB 1.571 39.482 38.000 -0.149 0.000 1.289 104 I HN 0.288 nan 8.210 nan 0.000 0.453 105 N N 5.260 124.105 118.700 0.242 0.000 2.426 105 N HA 0.427 3.499 4.740 -2.780 0.000 0.275 105 N C -0.329 175.345 175.510 0.273 0.000 1.019 105 N CA -0.174 53.026 53.050 0.250 0.000 0.941 105 N CB 2.042 40.624 38.487 0.160 0.000 1.123 105 N HN 0.600 nan 8.380 nan 0.000 0.486 106 T N -1.201 113.558 114.554 0.342 0.000 2.906 106 T HA 0.472 3.154 4.350 -2.780 0.000 0.295 106 T C -0.681 174.173 174.700 0.257 0.000 1.075 106 T CA -0.949 61.349 62.100 0.330 0.000 1.005 106 T CB 2.107 71.300 68.868 0.541 0.000 1.136 106 T HN 0.298 nan 8.240 nan 0.000 0.498 107 Q N 1.168 121.051 119.800 0.138 0.000 2.342 107 Q HA 0.515 3.187 4.340 -2.780 0.000 0.267 107 Q C -0.959 175.022 176.000 -0.031 0.000 1.038 107 Q CA -0.962 54.837 55.803 -0.005 0.000 0.832 107 Q CB 2.446 31.140 28.738 -0.074 0.000 1.323 107 Q HN 0.849 nan 8.270 nan 0.000 0.448 108 W N 1.927 123.116 121.300 -0.185 0.000 2.820 108 W HA 0.752 3.841 4.660 -2.619 0.000 0.350 108 W C -1.834 174.495 176.519 -0.316 0.000 1.116 108 W CA -1.139 55.944 57.345 -0.437 0.000 1.146 108 W CB 0.709 29.654 29.460 -0.858 0.000 1.433 108 W HN 0.417 nan 8.180 nan 0.000 0.561 109 L N 3.425 124.666 121.223 0.030 0.000 2.381 109 L HA 0.366 3.038 4.340 -2.780 0.000 0.274 109 L C -0.808 176.099 176.870 0.062 0.000 0.988 109 L CA -1.031 53.836 54.840 0.045 0.000 0.824 109 L CB 1.756 43.788 42.059 -0.045 0.000 1.263 109 L HN 0.202 nan 8.230 nan 0.000 0.410 110 L N 3.299 124.623 121.223 0.168 0.000 2.280 110 L HA 0.586 3.258 4.340 -2.780 0.000 0.287 110 L C -0.412 176.475 176.870 0.028 0.000 1.023 110 L CA 0.238 55.111 54.840 0.055 0.000 0.819 110 L CB 1.214 43.305 42.059 0.055 0.000 1.212 110 L HN 0.517 nan 8.230 nan 0.000 0.420 111 T N 3.451 118.011 114.554 0.009 0.000 2.807 111 T HA 0.589 3.271 4.350 -2.780 0.000 0.279 111 T C -0.106 174.604 174.700 0.017 0.000 0.993 111 T CA -0.411 61.689 62.100 -0.000 0.000 0.970 111 T CB 1.273 70.135 68.868 -0.010 0.000 0.950 111 T HN 0.620 nan 8.240 nan 0.000 0.441 112 S N 1.252 116.952 115.700 0.000 0.000 2.638 112 S HA 0.698 3.500 4.470 -2.780 0.000 0.298 112 S C 0.676 175.281 174.600 0.007 0.000 1.111 112 S CA -0.907 57.303 58.200 0.016 0.000 1.027 112 S CB 1.436 64.630 63.200 -0.009 0.000 1.064 112 S HN 0.910 nan 8.310 nan 0.000 0.525 113 G N 1.654 110.472 108.800 0.030 0.000 2.378 113 G HA2 0.476 2.768 3.960 -2.780 0.000 0.255 113 G HA3 0.476 2.768 3.960 -2.780 0.000 0.255 113 G C -0.019 174.865 174.900 -0.027 0.000 1.270 113 G CA -0.217 44.881 45.100 -0.003 0.000 0.876 113 G HN 0.716 nan 8.290 nan 0.000 0.521 114 T N -1.199 113.333 114.554 -0.037 0.000 2.865 114 T HA 0.733 3.415 4.350 -2.780 0.000 0.294 114 T C 0.431 175.112 174.700 -0.032 0.000 1.119 114 T CA -0.273 61.800 62.100 -0.045 0.000 1.007 114 T CB 1.458 70.284 68.868 -0.070 0.000 1.225 114 T HN 0.768 nan 8.240 nan 0.000 0.515 115 T N -0.387 114.153 114.554 -0.023 0.000 2.788 115 T HA 0.327 3.009 4.350 -2.780 0.000 0.287 115 T C 1.038 175.744 174.700 0.009 0.000 1.007 115 T CA -0.638 61.459 62.100 -0.006 0.000 1.005 115 T CB 0.424 69.294 68.868 0.003 0.000 1.012 115 T HN 0.619 nan 8.240 nan 0.000 0.530 116 E N 0.500 120.712 120.200 0.020 0.000 2.204 116 E HA -0.072 2.610 4.350 -2.780 0.000 0.195 116 E C 2.249 178.891 176.600 0.070 0.000 0.990 116 E CA 1.304 57.725 56.400 0.036 0.000 0.821 116 E CB -0.821 28.897 29.700 0.030 0.000 0.750 116 E HN 0.819 nan 8.360 nan 0.000 0.477 117 A N 1.315 124.180 122.820 0.075 0.000 2.119 117 A HA -0.055 2.597 4.320 -2.780 0.000 0.216 117 A C 1.381 179.084 177.584 0.199 0.000 1.152 117 A CA 0.647 52.757 52.037 0.122 0.000 0.708 117 A CB 0.023 19.075 19.000 0.086 0.000 0.805 117 A HN 0.077 nan 8.150 nan 0.000 0.460 118 N N -0.511 118.245 118.700 0.093 0.000 2.235 118 N HA 0.247 3.319 4.740 -2.780 0.000 0.231 118 N C 1.102 176.519 175.510 -0.154 0.000 1.177 118 N CA 0.712 53.741 53.050 -0.036 0.000 0.874 118 N CB 0.537 38.966 38.487 -0.097 0.000 1.097 118 N HN 0.371 nan 8.380 nan 0.000 0.518 119 A N 1.013 123.836 122.820 0.007 0.000 2.067 119 A HA -0.089 2.563 4.320 -2.780 0.000 0.219 119 A C 1.882 179.469 177.584 0.006 0.000 1.158 119 A CA 0.421 52.453 52.037 -0.009 0.000 0.661 119 A CB -0.820 18.201 19.000 0.035 0.000 0.801 119 A HN 0.617 nan 8.150 nan 0.000 0.452 120 W N 1.417 122.714 121.300 -0.004 0.000 2.392 120 W HA -0.120 2.880 4.660 -2.768 0.000 0.279 120 W C 0.788 177.304 176.519 -0.005 0.000 1.225 120 W CA 1.272 58.614 57.345 -0.006 0.000 1.233 120 W CB -0.451 29.006 29.460 -0.006 0.000 1.122 120 W HN 0.471 nan 8.180 nan 0.000 0.561 121 K N 1.261 121.095 120.400 -0.942 0.000 2.514 121 K HA 0.237 2.889 4.320 -2.780 0.000 0.207 121 K C 1.324 177.649 176.600 -0.458 0.000 1.035 121 K CA 0.607 56.311 56.287 -0.972 0.000 1.113 121 K CB 0.012 31.541 32.500 -1.618 0.000 0.846 121 K HN -0.018 nan 8.250 nan 0.000 0.491 122 S N -0.538 114.999 115.700 -0.272 0.000 2.496 122 S HA 0.015 2.817 4.470 -2.780 0.000 0.224 122 S C 0.418 174.957 174.600 -0.101 0.000 0.996 122 S CA -0.076 58.027 58.200 -0.161 0.000 0.927 122 S CB -0.081 63.058 63.200 -0.101 0.000 0.774 122 S HN 0.180 nan 8.310 nan 0.000 0.524 123 T N 2.248 116.750 114.554 -0.088 0.000 2.841 123 T HA 0.626 3.308 4.350 -2.780 0.000 0.285 123 T C -0.786 173.893 174.700 -0.035 0.000 0.991 123 T CA -0.574 61.500 62.100 -0.044 0.000 0.966 123 T CB 1.605 70.455 68.868 -0.031 0.000 0.962 123 T HN 0.158 nan 8.240 nan 0.000 0.438 124 L N 2.663 123.892 121.223 0.010 0.000 2.344 124 L HA 0.849 3.521 4.340 -2.780 0.000 0.272 124 L C -0.240 176.623 176.870 -0.012 0.000 1.035 124 L CA -0.978 53.880 54.840 0.030 0.000 0.807 124 L CB 1.707 43.850 42.059 0.140 0.000 1.237 124 L HN 0.355 nan 8.230 nan 0.000 0.442 125 V N 0.955 120.738 119.914 -0.218 0.000 2.789 125 V HA 0.990 3.442 4.120 -2.780 0.000 0.311 125 V C -0.281 175.219 176.094 -0.990 0.000 1.073 125 V CA 0.212 62.206 62.300 -0.511 0.000 0.921 125 V CB 1.742 33.383 31.823 -0.304 0.000 1.009 125 V HN 0.839 nan 8.190 nan 0.000 0.426 126 G N 3.975 111.738 108.800 -1.727 0.000 2.650 126 G HA2 0.722 3.014 3.960 -2.780 0.000 0.310 126 G HA3 0.722 3.014 3.960 -2.780 0.000 0.310 126 G C -1.511 172.661 174.900 -1.213 0.000 1.270 126 G CA -0.093 44.029 45.100 -1.630 0.000 0.810 126 G HN 1.509 nan 8.290 nan 0.000 0.493 127 H N -1.783 116.898 119.070 -0.648 0.000 3.016 127 H HA 0.831 3.724 4.556 -2.772 0.000 0.362 127 H C -1.953 173.539 175.328 0.274 0.000 1.233 127 H CA -0.918 55.031 56.048 -0.165 0.000 1.124 127 H CB 2.955 32.661 29.762 -0.094 0.000 1.850 127 H HN 0.445 nan 8.280 nan 0.000 0.549 128 D N 0.468 121.129 120.400 0.435 0.000 2.753 128 D HA 0.346 3.318 4.640 -2.780 0.000 0.224 128 D C -1.041 175.400 176.300 0.236 0.000 1.213 128 D CA -0.413 53.772 54.000 0.307 0.000 0.833 128 D CB 3.058 44.078 40.800 0.367 0.000 1.607 128 D HN 0.667 nan 8.370 nan 0.000 0.463 129 T N 1.990 116.584 114.554 0.068 0.000 2.824 129 T HA 0.556 3.238 4.350 -2.780 0.000 0.282 129 T C -0.564 174.145 174.700 0.015 0.000 0.993 129 T CA -0.401 61.781 62.100 0.138 0.000 0.967 129 T CB 0.502 69.470 68.868 0.167 0.000 0.960 129 T HN 0.096 nan 8.240 nan 0.000 0.441 130 F N 2.048 122.189 119.950 0.319 0.000 2.508 130 F HA 0.664 3.510 4.527 -2.802 0.000 0.325 130 F C 0.997 177.096 175.800 0.497 0.000 1.090 130 F CA -0.720 57.505 58.000 0.375 0.000 0.945 130 F CB 2.145 41.347 39.000 0.336 0.000 1.156 130 F HN 0.577 nan 8.300 nan 0.000 0.463 131 T N -1.800 113.170 114.554 0.693 0.000 2.887 131 T HA 0.421 3.104 4.350 -2.780 0.000 0.292 131 T C 0.270 175.163 174.700 0.323 0.000 1.087 131 T CA -1.012 61.415 62.100 0.546 0.000 1.009 131 T CB 2.160 71.209 68.868 0.302 0.000 1.203 131 T HN 0.566 nan 8.240 nan 0.000 0.518 132 K N -0.216 120.176 120.400 -0.014 0.000 2.426 132 K HA 0.350 3.002 4.320 -2.780 0.000 0.193 132 K C -0.013 176.606 176.600 0.032 0.000 1.028 132 K CA 0.173 56.284 56.287 -0.294 0.000 1.047 132 K CB 0.319 32.512 32.500 -0.512 0.000 0.821 132 K HN 0.361 nan 8.250 nan 0.000 0.513 133 V N 0.998 120.956 119.914 0.073 0.000 3.001 133 V HA 0.409 2.861 4.120 -2.780 0.000 0.314 133 V C -0.666 175.296 176.094 -0.220 0.000 1.099 133 V CA -0.826 61.431 62.300 -0.071 0.000 0.989 133 V CB 2.031 33.805 31.823 -0.081 0.000 1.040 133 V HN 0.117 nan 8.190 nan 0.000 0.434 134 K N 0.000 120.067 120.400 -0.556 0.000 2.780 134 K HA 0.000 2.652 4.320 -2.780 0.000 0.191 134 K CA 0.000 55.983 56.287 -0.506 0.000 0.838 134 K CB 0.000 32.369 32.500 -0.218 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543