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 1sok_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIYA DATA SEQUENCE ELSPYSYSTT AVVTN 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.969 174.990 -0.035 0.000 1.270 10 C CA 0.000 58.999 59.018 -0.032 0.000 1.963 10 C CB 0.000 27.720 27.740 -0.033 0.000 2.134 11 P HA 0.098 nan 4.420 nan 0.000 0.241 11 P C 0.103 177.356 177.300 -0.077 0.000 1.191 11 P CA 0.653 63.767 63.100 0.023 0.000 0.771 11 P CB 0.598 32.385 31.700 0.144 0.000 0.929 12 L N 0.333 121.396 121.223 -0.267 0.000 2.376 12 L HA 0.505 4.845 4.340 0.000 0.000 0.275 12 L C -0.817 175.961 176.870 -0.153 0.000 0.987 12 L CA -0.752 53.910 54.840 -0.296 0.000 0.828 12 L CB 1.484 43.165 42.059 -0.629 0.000 1.249 12 L HN -0.229 nan 8.230 nan 0.000 0.409 13 M N 4.544 124.084 119.600 -0.101 0.000 2.572 13 M HA 0.699 5.179 4.480 0.000 0.000 0.299 13 M C -1.340 174.878 176.300 -0.136 0.000 1.205 13 M CA -0.953 54.289 55.300 -0.096 0.000 0.876 13 M CB 2.606 35.155 32.600 -0.084 0.000 1.728 13 M HN 0.230 nan 8.290 nan 0.000 0.458 14 V N 1.900 121.723 119.914 -0.152 0.000 2.577 14 V HA 0.524 4.644 4.120 0.000 0.000 0.303 14 V C -1.005 174.957 176.094 -0.219 0.000 1.042 14 V CA -0.718 61.474 62.300 -0.181 0.000 0.872 14 V CB 2.140 33.879 31.823 -0.140 0.000 0.998 14 V HN 0.735 nan 8.190 nan 0.000 0.423 15 K N 3.936 124.156 120.400 -0.300 0.000 2.535 15 K HA 0.698 5.018 4.320 0.000 0.000 0.253 15 K C -1.475 175.026 176.600 -0.165 0.000 0.953 15 K CA -0.292 55.826 56.287 -0.281 0.000 0.863 15 K CB 1.653 33.842 32.500 -0.517 0.000 1.111 15 K HN 0.440 nan 8.250 nan 0.000 0.431 16 V N 6.021 125.857 119.914 -0.131 0.000 2.417 16 V HA 0.527 4.647 4.120 0.000 0.000 0.291 16 V C -0.414 175.620 176.094 -0.101 0.000 1.024 16 V CA -0.837 61.390 62.300 -0.121 0.000 0.861 16 V CB 1.192 32.895 31.823 -0.201 0.000 0.985 16 V HN 0.641 nan 8.190 nan 0.000 0.436 17 L N 3.287 124.484 121.223 -0.044 0.000 2.342 17 L HA 0.616 4.956 4.340 0.000 0.000 0.271 17 L C -0.539 176.332 176.870 0.002 0.000 1.008 17 L CA -0.612 54.225 54.840 -0.005 0.000 0.818 17 L CB 2.168 44.265 42.059 0.065 0.000 1.296 17 L HN 0.537 nan 8.230 nan 0.000 0.427 18 D N 1.675 122.094 120.400 0.032 0.000 2.396 18 D HA 0.313 4.953 4.640 0.000 0.000 0.225 18 D C 0.537 176.965 176.300 0.214 0.000 1.121 18 D CA -0.301 53.782 54.000 0.137 0.000 0.853 18 D CB 2.082 42.975 40.800 0.155 0.000 1.043 18 D HN 0.623 nan 8.370 nan 0.000 0.500 19 A N 3.336 126.319 122.820 0.272 0.000 2.206 19 A HA 0.015 4.335 4.320 0.000 0.000 0.211 19 A C 1.875 179.589 177.584 0.218 0.000 1.158 19 A CA 0.435 52.601 52.037 0.215 0.000 0.761 19 A CB 0.149 19.267 19.000 0.197 0.000 0.801 19 A HN 0.485 nan 8.150 nan 0.000 0.473 20 V N -0.721 119.382 119.914 0.315 0.000 2.426 20 V HA -0.077 4.044 4.120 0.000 0.000 0.242 20 V C 2.404 178.616 176.094 0.196 0.000 1.036 20 V CA 1.825 64.277 62.300 0.253 0.000 1.044 20 V CB -0.497 31.534 31.823 0.346 0.000 0.688 20 V HN 0.503 nan 8.190 nan 0.000 0.462 21 R N -0.048 120.581 120.500 0.215 0.000 2.254 21 R HA 0.294 4.634 4.340 0.000 0.000 0.195 21 R C 1.334 177.701 176.300 0.113 0.000 0.957 21 R CA 0.663 56.852 56.100 0.149 0.000 1.024 21 R CB 0.291 30.680 30.300 0.148 0.000 0.952 21 R HN 0.546 nan 8.270 nan 0.000 0.484 22 G N 1.471 110.343 108.800 0.119 0.000 2.298 22 G HA2 -0.272 3.688 3.960 0.000 0.000 0.287 22 G HA3 -0.272 3.688 3.960 0.000 0.000 0.287 22 G C -0.267 174.678 174.900 0.075 0.000 1.075 22 G CA 0.432 45.585 45.100 0.089 0.000 0.960 22 G HN 0.417 nan 8.290 nan 0.000 0.502 23 S N -1.766 113.983 115.700 0.081 0.000 2.607 23 S HA 0.871 5.341 4.470 0.000 0.000 0.273 23 S C -3.114 171.514 174.600 0.046 0.000 1.148 23 S CA -1.578 56.659 58.200 0.061 0.000 0.833 23 S CB 2.889 66.128 63.200 0.065 0.000 1.130 23 S HN 0.096 nan 8.310 nan 0.000 0.470 24 P HA 0.362 nan 4.420 nan 0.000 0.269 24 P C -1.000 176.277 177.300 -0.039 0.000 1.215 24 P CA -0.165 62.928 63.100 -0.012 0.000 0.780 24 P CB 0.250 31.942 31.700 -0.014 0.000 0.898 25 A N 3.760 126.492 122.820 -0.146 0.000 2.316 25 A HA 0.411 4.731 4.320 0.000 0.000 0.311 25 A C 0.098 177.554 177.584 -0.213 0.000 1.339 25 A CA -0.447 51.391 52.037 -0.332 0.000 0.960 25 A CB -0.809 17.740 19.000 -0.752 0.000 1.152 25 A HN 0.439 nan 8.150 nan 0.000 0.547 26 I N 1.990 122.550 120.570 -0.015 0.000 2.488 26 I HA 0.215 4.386 4.170 0.000 0.000 0.299 26 I C 0.277 176.416 176.117 0.037 0.000 0.984 26 I CA -0.634 60.666 61.300 0.001 0.000 1.250 26 I CB 0.817 38.833 38.000 0.026 0.000 1.389 26 I HN 0.713 nan 8.210 nan 0.000 0.488 27 N N 2.240 120.930 118.700 -0.017 0.000 2.754 27 N HA -0.133 4.607 4.740 0.000 0.000 0.248 27 N C -0.871 174.639 175.510 -0.000 0.000 1.093 27 N CA 0.354 53.398 53.050 -0.010 0.000 0.699 27 N CB -1.016 37.479 38.487 0.013 0.000 1.016 27 N HN 0.270 nan 8.380 nan 0.000 0.552 28 V N 0.544 120.419 119.914 -0.064 0.000 2.432 28 V HA 0.569 4.689 4.120 0.000 0.000 0.275 28 V C 1.019 177.060 176.094 -0.088 0.000 1.043 28 V CA -0.806 61.440 62.300 -0.090 0.000 0.925 28 V CB 1.536 33.216 31.823 -0.239 0.000 0.985 28 V HN 0.372 nan 8.190 nan 0.000 0.466 29 A N 5.357 128.151 122.820 -0.043 0.000 2.440 29 A HA 0.600 4.920 4.320 0.000 0.000 0.251 29 A C -0.332 177.212 177.584 -0.065 0.000 1.089 29 A CA -0.123 51.881 52.037 -0.055 0.000 0.779 29 A CB 0.365 19.391 19.000 0.043 0.000 1.022 29 A HN 0.730 nan 8.150 nan 0.000 0.492 30 V N 4.739 124.546 119.914 -0.178 0.000 2.577 30 V HA 0.357 4.477 4.120 0.000 0.000 0.303 30 V C -0.611 175.295 176.094 -0.314 0.000 1.042 30 V CA -0.579 61.629 62.300 -0.154 0.000 0.872 30 V CB 1.590 33.321 31.823 -0.153 0.000 0.998 30 V HN 0.956 nan 8.190 nan 0.000 0.423 31 H N 3.066 122.058 119.070 -0.129 0.000 2.505 31 H HA 0.616 5.172 4.556 0.000 0.000 0.338 31 H C -1.024 174.101 175.328 -0.338 0.000 1.057 31 H CA -0.466 55.419 56.048 -0.272 0.000 1.202 31 H CB 2.521 32.127 29.762 -0.260 0.000 1.466 31 H HN 0.404 nan 8.280 nan 0.000 0.499 32 V N 4.945 124.673 119.914 -0.310 0.000 2.513 32 V HA 0.345 4.465 4.120 0.000 0.000 0.299 32 V C -0.459 175.470 176.094 -0.274 0.000 1.035 32 V CA -0.556 61.675 62.300 -0.114 0.000 0.889 32 V CB 1.013 32.919 31.823 0.138 0.000 0.988 32 V HN 0.488 nan 8.190 nan 0.000 0.440 33 F N 2.690 122.742 119.950 0.169 0.000 2.577 33 F HA 0.724 5.252 4.527 0.001 0.000 0.318 33 F C 0.143 176.068 175.800 0.207 0.000 1.065 33 F CA -0.821 57.309 58.000 0.217 0.000 0.929 33 F CB 1.985 41.063 39.000 0.131 0.000 1.237 33 F HN 0.309 nan 8.300 nan 0.000 0.468 34 R N 1.686 122.392 120.500 0.344 0.000 2.562 34 R HA 0.392 4.732 4.340 0.000 0.000 0.298 34 R C -0.972 175.333 176.300 0.009 0.000 0.961 34 R CA -0.908 55.123 56.100 -0.115 0.000 0.881 34 R CB 1.544 31.596 30.300 -0.413 0.000 1.159 34 R HN 0.695 nan 8.270 nan 0.000 0.450 35 K N 2.540 122.801 120.400 -0.232 0.000 2.379 35 K HA 0.235 4.555 4.320 0.000 0.000 0.284 35 K C -0.611 175.785 176.600 -0.341 0.000 1.044 35 K CA -0.034 55.944 56.287 -0.514 0.000 0.974 35 K CB 1.001 33.085 32.500 -0.694 0.000 0.962 35 K HN 0.657 nan 8.250 nan 0.000 0.474 36 A N 3.192 125.839 122.820 -0.288 0.000 2.242 36 A HA 0.499 4.819 4.320 0.000 0.000 0.304 36 A C 1.061 178.531 177.584 -0.190 0.000 1.100 36 A CA 0.222 52.149 52.037 -0.183 0.000 0.860 36 A CB 0.672 19.602 19.000 -0.116 0.000 1.168 36 A HN 0.896 nan 8.150 nan 0.000 0.503 37 A N 0.022 122.763 122.820 -0.132 0.000 1.978 37 A HA -0.134 4.187 4.320 0.000 0.000 0.220 37 A C 1.281 178.793 177.584 -0.120 0.000 1.170 37 A CA 2.085 54.053 52.037 -0.115 0.000 0.636 37 A CB -0.610 18.342 19.000 -0.080 0.000 0.810 37 A HN 0.860 nan 8.150 nan 0.000 0.448 38 D N -1.863 118.465 120.400 -0.120 0.000 2.325 38 D HA 0.066 4.706 4.640 0.000 0.000 0.234 38 D C -0.339 175.867 176.300 -0.156 0.000 1.122 38 D CA 0.493 54.425 54.000 -0.113 0.000 0.850 38 D CB -0.366 40.384 40.800 -0.084 0.000 0.921 38 D HN 0.282 nan 8.370 nan 0.000 0.513 39 D N -0.171 120.097 120.400 -0.219 0.000 3.076 39 D HA -0.151 4.489 4.640 0.000 0.000 0.218 39 D C -0.032 176.022 176.300 -0.411 0.000 1.156 39 D CA 1.464 55.277 54.000 -0.311 0.000 0.921 39 D CB -1.750 38.914 40.800 -0.227 0.000 1.113 39 D HN 0.606 nan 8.370 nan 0.000 0.418 40 T N -3.554 110.793 114.554 -0.345 0.000 2.936 40 T HA 0.559 4.909 4.350 0.000 0.000 0.282 40 T C 0.078 174.540 174.700 -0.396 0.000 1.003 40 T CA -0.735 61.173 62.100 -0.321 0.000 1.005 40 T CB 1.256 70.047 68.868 -0.128 0.000 1.097 40 T HN 0.158 nan 8.240 nan 0.000 0.532 41 W N 1.043 122.290 121.300 -0.090 0.000 2.308 41 W HA 0.427 5.087 4.660 0.000 0.000 0.311 41 W C 0.544 177.108 176.519 0.076 0.000 1.088 41 W CA -0.670 56.630 57.345 -0.075 0.000 1.309 41 W CB 0.639 29.917 29.460 -0.303 0.000 1.229 41 W HN 0.757 nan 8.180 nan 0.000 0.427 42 E N 5.345 125.770 120.200 0.374 0.000 2.200 42 E HA 0.243 4.593 4.350 0.000 0.000 0.283 42 E C -2.123 174.764 176.600 0.478 0.000 1.015 42 E CA -2.328 54.269 56.400 0.329 0.000 0.819 42 E CB 1.049 30.860 29.700 0.186 0.000 1.081 42 E HN -0.002 nan 8.360 nan 0.000 0.397 43 P HA -0.055 nan 4.420 nan 0.000 0.264 43 P C -0.953 176.466 177.300 0.198 0.000 1.183 43 P CA 0.437 63.662 63.100 0.208 0.000 0.763 43 P CB 0.334 32.121 31.700 0.146 0.000 0.807 44 F N 3.407 123.322 119.950 -0.058 0.000 2.495 44 F HA 0.594 5.121 4.527 0.000 0.000 0.272 44 F C 0.051 175.834 175.800 -0.029 0.000 0.919 44 F CA 0.581 58.596 58.000 0.026 0.000 1.178 44 F CB 0.284 39.370 39.000 0.143 0.000 1.030 44 F HN 0.373 nan 8.300 nan 0.000 0.777 45 A N -0.286 122.474 122.820 -0.100 0.000 2.601 45 A HA 0.694 5.015 4.320 0.000 0.000 0.291 45 A C -1.112 176.348 177.584 -0.207 0.000 1.075 45 A CA 0.105 52.012 52.037 -0.216 0.000 0.671 45 A CB 0.745 19.603 19.000 -0.236 0.000 1.277 45 A HN 0.591 nan 8.150 nan 0.000 0.417 46 S N -0.842 114.713 115.700 -0.242 0.000 2.611 46 S HA 0.968 5.438 4.470 0.000 0.000 0.268 46 S C -0.229 174.196 174.600 -0.291 0.000 1.156 46 S CA -0.010 57.985 58.200 -0.342 0.000 0.817 46 S CB 1.051 63.930 63.200 -0.536 0.000 1.122 46 S HN 2.689 nan 8.310 nan 0.000 0.466 47 G N 0.275 108.883 108.800 -0.321 0.000 2.428 47 G HA2 0.550 4.510 3.960 0.000 0.000 0.304 47 G HA3 0.550 4.510 3.960 0.000 0.000 0.304 47 G C -2.348 172.419 174.900 -0.221 0.000 1.303 47 G CA -0.821 44.135 45.100 -0.240 0.000 0.825 47 G HN 0.606 nan 8.290 nan 0.000 0.484 48 K N 1.091 121.387 120.400 -0.173 0.000 2.270 48 K HA 0.578 4.898 4.320 0.000 0.000 0.255 48 K C 0.296 176.808 176.600 -0.147 0.000 0.936 48 K CA -0.449 55.754 56.287 -0.141 0.000 0.809 48 K CB 1.715 34.154 32.500 -0.102 0.000 1.131 48 K HN 0.910 nan 8.250 nan 0.000 0.427 49 T N -0.772 113.697 114.554 -0.141 0.000 2.932 49 T HA 0.080 4.430 4.350 0.000 0.000 0.312 49 T C 0.935 175.564 174.700 -0.118 0.000 1.071 49 T CA -0.471 61.542 62.100 -0.146 0.000 1.128 49 T CB 0.513 69.289 68.868 -0.152 0.000 0.984 49 T HN 0.535 nan 8.240 nan 0.000 0.549 50 S N 1.480 117.107 115.700 -0.121 0.000 2.632 50 S HA 0.171 4.641 4.470 0.000 0.000 0.267 50 S C 1.321 175.887 174.600 -0.057 0.000 1.193 50 S CA -0.321 57.826 58.200 -0.089 0.000 1.003 50 S CB 0.339 63.484 63.200 -0.092 0.000 1.073 50 S HN 0.892 nan 8.310 nan 0.000 0.553 51 E N 0.077 120.255 120.200 -0.036 0.000 2.409 51 E HA -0.095 4.255 4.350 0.000 0.000 0.198 51 E C 1.299 177.890 176.600 -0.015 0.000 1.024 51 E CA 1.121 57.509 56.400 -0.019 0.000 0.861 51 E CB -0.402 29.292 29.700 -0.010 0.000 0.788 51 E HN 0.640 nan 8.360 nan 0.000 0.521 52 S N -0.445 115.242 115.700 -0.021 0.000 2.572 52 S HA 0.361 4.831 4.470 0.000 0.000 0.228 52 S C 1.453 176.033 174.600 -0.033 0.000 0.963 52 S CA -0.039 58.152 58.200 -0.014 0.000 0.939 52 S CB 0.418 63.618 63.200 -0.000 0.000 0.804 52 S HN 0.496 nan 8.310 nan 0.000 0.480 53 G N 0.751 109.517 108.800 -0.057 0.000 2.179 53 G HA2 -0.254 3.706 3.960 0.000 0.000 0.257 53 G HA3 -0.254 3.706 3.960 0.000 0.000 0.257 53 G C -0.271 174.564 174.900 -0.108 0.000 1.010 53 G CA 0.453 45.498 45.100 -0.091 0.000 0.736 53 G HN 0.641 nan 8.290 nan 0.000 0.513 54 E N -1.297 118.845 120.200 -0.097 0.000 2.222 54 E HA 0.762 5.112 4.350 0.000 0.000 0.267 54 E C -0.745 175.756 176.600 -0.165 0.000 0.963 54 E CA -1.090 55.247 56.400 -0.104 0.000 0.837 54 E CB 2.087 31.773 29.700 -0.023 0.000 1.183 54 E HN 0.224 nan 8.360 nan 0.000 0.403 55 L N 2.983 124.100 121.223 -0.177 0.000 2.568 55 L HA 0.241 4.582 4.340 0.000 0.000 0.262 55 L C -1.222 175.532 176.870 -0.194 0.000 0.980 55 L CA -0.167 54.523 54.840 -0.250 0.000 0.882 55 L CB 0.768 42.706 42.059 -0.201 0.000 1.198 55 L HN 0.653 nan 8.230 nan 0.000 0.425 56 H N 2.062 121.066 119.070 -0.109 0.000 2.812 56 H HA 0.730 5.286 4.556 0.000 0.000 0.355 56 H C 0.480 175.747 175.328 -0.102 0.000 1.207 56 H CA -0.851 55.133 56.048 -0.106 0.000 1.217 56 H CB 1.824 31.531 29.762 -0.091 0.000 1.874 56 H HN 0.722 nan 8.280 nan 0.000 0.581 57 G N 0.267 109.132 108.800 0.108 0.000 2.176 57 G HA2 -0.271 3.689 3.960 0.000 0.000 0.252 57 G HA3 -0.271 3.689 3.960 0.000 0.000 0.252 57 G C 0.682 175.545 174.900 -0.062 0.000 1.024 57 G CA 0.508 45.627 45.100 0.031 0.000 0.755 57 G HN 0.565 nan 8.290 nan 0.000 0.507 58 L N -1.162 120.006 121.223 -0.091 0.000 2.109 58 L HA 0.240 4.580 4.340 0.000 0.000 0.207 58 L C 1.701 178.481 176.870 -0.150 0.000 1.086 58 L CA 1.872 56.635 54.840 -0.129 0.000 0.760 58 L CB 0.035 42.023 42.059 -0.119 0.000 0.910 58 L HN 0.473 nan 8.230 nan 0.000 0.437 59 T N -2.264 112.220 114.554 -0.118 0.000 2.671 59 T HA 0.426 4.777 4.350 0.000 0.000 0.300 59 T C -0.944 173.737 174.700 -0.032 0.000 1.238 59 T CA -0.159 61.889 62.100 -0.086 0.000 1.020 59 T CB 1.634 70.533 68.868 0.052 0.000 1.503 59 T HN 0.155 nan 8.240 nan 0.000 0.497 60 T N -1.131 113.449 114.554 0.043 0.000 2.907 60 T HA 0.558 4.908 4.350 0.000 0.000 0.290 60 T C 0.875 175.662 174.700 0.146 0.000 1.066 60 T CA -0.630 61.508 62.100 0.063 0.000 1.012 60 T CB 1.722 70.619 68.868 0.048 0.000 1.184 60 T HN 0.626 nan 8.240 nan 0.000 0.522 61 E N 0.007 120.284 120.200 0.129 0.000 2.118 61 E HA -0.172 4.178 4.350 0.000 0.000 0.195 61 E C 1.879 178.583 176.600 0.173 0.000 0.992 61 E CA 1.152 57.655 56.400 0.171 0.000 0.804 61 E CB 0.088 29.861 29.700 0.122 0.000 0.741 61 E HN 0.610 nan 8.360 nan 0.000 0.458 62 E N 0.532 120.811 120.200 0.131 0.000 2.058 62 E HA -0.207 4.143 4.350 0.000 0.000 0.194 62 E C 1.924 178.619 176.600 0.159 0.000 0.997 62 E CA 1.111 57.581 56.400 0.117 0.000 0.801 62 E CB -0.102 29.648 29.700 0.083 0.000 0.746 62 E HN 0.385 nan 8.360 nan 0.000 0.450 63 E N -0.452 119.871 120.200 0.205 0.000 2.216 63 E HA -0.069 4.281 4.350 0.000 0.000 0.192 63 E C 0.452 177.332 176.600 0.467 0.000 0.988 63 E CA -0.128 56.450 56.400 0.295 0.000 0.834 63 E CB 0.006 29.859 29.700 0.255 0.000 0.772 63 E HN 0.024 nan 8.360 nan 0.000 0.479 64 F N 2.865 122.958 119.950 0.239 0.000 2.659 64 F HA 0.048 4.575 4.527 0.000 0.000 0.360 64 F C 0.342 176.207 175.800 0.108 0.000 1.218 64 F CA -0.982 57.109 58.000 0.152 0.000 1.317 64 F CB -0.580 38.446 39.000 0.043 0.000 1.697 64 F HN -0.308 nan 8.300 nan 0.000 0.637 65 V N -0.088 119.854 119.914 0.046 0.000 3.264 65 V HA 0.274 4.394 4.120 0.000 0.000 0.304 65 V C 0.575 176.586 176.094 -0.138 0.000 1.086 65 V CA -1.179 61.103 62.300 -0.029 0.000 1.090 65 V CB 0.506 32.344 31.823 0.025 0.000 1.112 65 V HN 0.398 nan 8.190 nan 0.000 0.472 66 E N 0.993 121.135 120.200 -0.096 0.000 2.437 66 E HA 0.458 4.808 4.350 0.000 0.000 0.263 66 E C 0.385 176.919 176.600 -0.111 0.000 1.030 66 E CA 1.025 57.370 56.400 -0.093 0.000 0.934 66 E CB 0.476 30.150 29.700 -0.044 0.000 0.943 66 E HN 1.266 nan 8.360 nan 0.000 0.444 67 G N 1.226 109.953 108.800 -0.121 0.000 2.356 67 G HA2 0.114 4.074 3.960 0.000 0.000 0.300 67 G HA3 0.114 4.074 3.960 0.000 0.000 0.300 67 G C -1.261 173.468 174.900 -0.284 0.000 1.331 67 G CA -1.104 43.850 45.100 -0.244 0.000 0.905 67 G HN 0.393 nan 8.290 nan 0.000 0.587 68 I N 0.726 121.077 120.570 -0.366 0.000 2.365 68 I HA 0.477 4.647 4.170 0.000 0.000 0.291 68 I C -0.664 175.211 176.117 -0.404 0.000 1.004 68 I CA -0.518 60.622 61.300 -0.267 0.000 1.311 68 I CB 1.054 38.975 38.000 -0.131 0.000 1.401 68 I HN 0.410 nan 8.210 nan 0.000 0.491 69 Y N 4.814 124.887 120.300 -0.378 0.000 2.524 69 Y HA 0.489 5.039 4.550 0.000 0.000 0.344 69 Y C -0.100 175.618 175.900 -0.303 0.000 1.012 69 Y CA -0.889 56.999 58.100 -0.353 0.000 1.068 69 Y CB 1.958 40.007 38.460 -0.684 0.000 1.249 69 Y HN 0.387 nan 8.280 nan 0.000 0.468 70 K N 1.660 122.022 120.400 -0.064 0.000 2.376 70 K HA 0.719 5.040 4.320 0.000 0.000 0.257 70 K C -2.077 174.533 176.600 0.016 0.000 0.939 70 K CA -0.600 55.539 56.287 -0.247 0.000 0.809 70 K CB 1.369 33.257 32.500 -1.019 0.000 1.121 70 K HN 0.521 nan 8.250 nan 0.000 0.425 71 V N 4.533 124.487 119.914 0.066 0.000 2.334 71 V HA 0.249 4.369 4.120 0.000 0.000 0.281 71 V C -0.578 175.518 176.094 0.003 0.000 1.016 71 V CA -0.652 61.697 62.300 0.081 0.000 0.832 71 V CB 1.255 33.155 31.823 0.128 0.000 0.999 71 V HN 0.803 nan 8.190 nan 0.000 0.439 72 E N 5.428 125.635 120.200 0.012 0.000 2.134 72 E HA 0.492 4.842 4.350 0.000 0.000 0.278 72 E C -0.915 175.663 176.600 -0.036 0.000 0.959 72 E CA -0.413 55.940 56.400 -0.078 0.000 0.783 72 E CB 2.196 31.844 29.700 -0.086 0.000 1.095 72 E HN 0.559 nan 8.360 nan 0.000 0.399 73 I N 2.448 122.970 120.570 -0.079 0.000 2.321 73 I HA 0.062 4.232 4.170 0.000 0.000 0.291 73 I C 0.235 176.347 176.117 -0.009 0.000 0.998 73 I CA -0.628 60.632 61.300 -0.067 0.000 1.227 73 I CB 1.029 38.948 38.000 -0.135 0.000 1.368 73 I HN 0.356 nan 8.210 nan 0.000 0.466 74 D N 5.110 125.530 120.400 0.034 0.000 2.600 74 D HA -0.006 4.634 4.640 0.000 0.000 0.226 74 D C 1.501 177.840 176.300 0.066 0.000 1.119 74 D CA -0.051 54.003 54.000 0.089 0.000 1.051 74 D CB 0.502 41.367 40.800 0.109 0.000 1.106 74 D HN 0.674 nan 8.370 nan 0.000 0.491 75 T N -0.354 114.245 114.554 0.075 0.000 2.904 75 T HA -0.160 4.191 4.350 0.000 0.000 0.267 75 T C 1.814 176.658 174.700 0.241 0.000 1.059 75 T CA 0.805 62.968 62.100 0.104 0.000 1.137 75 T CB 0.002 68.981 68.868 0.186 0.000 0.879 75 T HN 0.263 nan 8.240 nan 0.000 0.467 76 K N 1.092 121.630 120.400 0.230 0.000 2.032 76 K HA -0.082 4.238 4.320 0.000 0.000 0.209 76 K C 2.559 179.273 176.600 0.189 0.000 1.048 76 K CA 1.549 57.976 56.287 0.233 0.000 0.927 76 K CB -0.340 32.232 32.500 0.121 0.000 0.712 76 K HN 0.329 nan 8.250 nan 0.000 0.441 77 S N -0.106 115.671 115.700 0.129 0.000 2.382 77 S HA -0.159 4.311 4.470 0.000 0.000 0.228 77 S C 1.541 176.181 174.600 0.067 0.000 1.027 77 S CA 1.135 59.389 58.200 0.090 0.000 0.991 77 S CB -0.432 62.812 63.200 0.074 0.000 0.823 77 S HN 0.417 nan 8.310 nan 0.000 0.469 78 Y N 0.921 121.165 120.300 -0.093 0.000 2.114 78 Y HA -0.202 4.348 4.550 0.000 0.000 0.284 78 Y C 1.863 177.628 175.900 -0.225 0.000 1.143 78 Y CA 1.421 59.374 58.100 -0.244 0.000 1.135 78 Y CB -0.602 37.584 38.460 -0.456 0.000 0.980 78 Y HN 0.284 nan 8.280 nan 0.000 0.499 79 W N 0.804 122.146 121.300 0.070 0.000 2.363 79 W HA -0.128 4.532 4.660 0.000 0.000 0.296 79 W C 2.416 178.907 176.519 -0.045 0.000 1.212 79 W CA 1.193 58.534 57.345 -0.007 0.000 1.260 79 W CB -0.211 29.319 29.460 0.117 0.000 1.131 79 W HN -0.105 nan 8.180 nan 0.000 0.530 80 K N 0.141 120.655 120.400 0.191 0.000 2.097 80 K HA -0.144 4.176 4.320 0.000 0.000 0.206 80 K C 2.208 178.827 176.600 0.031 0.000 1.049 80 K CA 1.351 57.702 56.287 0.106 0.000 0.933 80 K CB -0.503 32.048 32.500 0.085 0.000 0.717 80 K HN 0.142 nan 8.250 nan 0.000 0.442 81 A N 1.188 123.984 122.820 -0.039 0.000 1.972 81 A HA -0.092 4.228 4.320 0.000 0.000 0.219 81 A C 1.890 179.418 177.584 -0.093 0.000 1.169 81 A CA 1.124 53.111 52.037 -0.082 0.000 0.635 81 A CB -0.378 18.538 19.000 -0.140 0.000 0.810 81 A HN 0.183 nan 8.150 nan 0.000 0.446 82 L N -1.123 120.032 121.223 -0.114 0.000 2.591 82 L HA 0.194 4.535 4.340 0.000 0.000 0.228 82 L C 1.521 178.413 176.870 0.036 0.000 1.133 82 L CA 0.435 55.241 54.840 -0.057 0.000 0.880 82 L CB -0.318 41.701 42.059 -0.067 0.000 1.033 82 L HN 0.561 nan 8.230 nan 0.000 0.450 83 G N 1.388 110.217 108.800 0.049 0.000 2.176 83 G HA2 -0.281 3.679 3.960 0.000 0.000 0.252 83 G HA3 -0.281 3.679 3.960 0.000 0.000 0.252 83 G C -0.014 174.938 174.900 0.086 0.000 1.024 83 G CA -0.034 45.102 45.100 0.059 0.000 0.755 83 G HN 0.334 nan 8.290 nan 0.000 0.507 84 I N 0.724 121.379 120.570 0.141 0.000 2.406 84 I HA 0.389 4.560 4.170 0.000 0.000 0.290 84 I C 0.601 176.803 176.117 0.141 0.000 0.999 84 I CA -0.756 60.626 61.300 0.137 0.000 1.124 84 I CB 2.043 40.154 38.000 0.184 0.000 1.289 84 I HN 0.107 nan 8.210 nan 0.000 0.441 85 S N 8.143 123.902 115.700 0.098 0.000 2.443 85 S HA 0.328 4.798 4.470 0.000 0.000 0.284 85 S C -2.130 172.552 174.600 0.138 0.000 1.206 85 S CA -0.949 57.322 58.200 0.118 0.000 1.074 85 S CB 0.126 63.394 63.200 0.115 0.000 0.963 85 S HN 0.378 nan 8.310 nan 0.000 0.501 86 P HA 0.325 nan 4.420 nan 0.000 0.285 86 P C 0.203 177.394 177.300 -0.182 0.000 1.285 86 P CA -0.748 62.335 63.100 -0.028 0.000 0.854 86 P CB 0.853 32.623 31.700 0.117 0.000 1.180 87 F N 0.591 120.110 119.950 -0.718 0.000 2.188 87 F HA 0.127 4.654 4.527 0.000 0.000 0.289 87 F C 0.831 176.315 175.800 -0.527 0.000 1.082 87 F CA 0.848 58.268 58.000 -0.967 0.000 1.282 87 F CB -0.648 37.355 39.000 -1.662 0.000 1.060 87 F HN 0.275 nan 8.300 nan 0.000 0.493 88 H N 0.650 119.607 119.070 -0.188 0.000 2.562 88 H HA 0.162 4.718 4.556 0.000 0.000 0.352 88 H C 1.208 176.428 175.328 -0.180 0.000 1.125 88 H CA -0.079 55.857 56.048 -0.186 0.000 1.379 88 H CB 0.666 30.507 29.762 0.131 0.000 1.464 88 H HN 0.070 nan 8.280 nan 0.000 0.563 89 E N 1.428 121.521 120.200 -0.179 0.000 2.107 89 E HA -0.070 4.280 4.350 0.000 0.000 0.191 89 E C 0.291 176.794 176.600 -0.162 0.000 0.982 89 E CA 1.188 57.427 56.400 -0.268 0.000 0.809 89 E CB 0.130 29.519 29.700 -0.519 0.000 0.756 89 E HN 0.803 nan 8.360 nan 0.000 0.459 90 H N -3.636 115.469 119.070 0.057 0.000 2.917 90 H HA 0.628 5.184 4.556 0.000 0.000 0.299 90 H C -1.369 173.885 175.328 -0.123 0.000 1.418 90 H CA -0.852 55.190 56.048 -0.011 0.000 1.138 90 H CB 0.876 30.624 29.762 -0.023 0.000 1.830 90 H HN -0.041 nan 8.280 nan 0.000 0.514 91 A N 1.096 123.855 122.820 -0.101 0.000 2.304 91 A HA 0.432 4.752 4.320 0.000 0.000 0.323 91 A C -0.427 177.029 177.584 -0.213 0.000 1.195 91 A CA -0.661 51.046 52.037 -0.550 0.000 0.826 91 A CB 0.910 19.209 19.000 -1.169 0.000 1.184 91 A HN 0.609 nan 8.150 nan 0.000 0.496 92 E N 1.222 121.391 120.200 -0.051 0.000 2.171 92 E HA 0.511 4.861 4.350 0.000 0.000 0.271 92 E C -1.360 175.276 176.600 0.061 0.000 0.916 92 E CA -0.660 55.725 56.400 -0.025 0.000 0.774 92 E CB 2.240 31.939 29.700 -0.001 0.000 1.128 92 E HN 0.361 nan 8.360 nan 0.000 0.403 93 V N 3.783 123.734 119.914 0.060 0.000 2.376 93 V HA 0.265 4.386 4.120 0.000 0.000 0.287 93 V C -0.458 175.771 176.094 0.226 0.000 1.015 93 V CA -0.775 61.624 62.300 0.164 0.000 0.834 93 V CB 1.493 33.417 31.823 0.169 0.000 1.001 93 V HN 0.395 nan 8.190 nan 0.000 0.428 94 V N 6.662 126.714 119.914 0.229 0.000 2.448 94 V HA 0.751 4.871 4.120 0.000 0.000 0.295 94 V C -0.456 175.839 176.094 0.336 0.000 1.025 94 V CA -0.518 61.902 62.300 0.199 0.000 0.859 94 V CB 1.271 33.175 31.823 0.136 0.000 0.988 94 V HN 0.823 nan 8.190 nan 0.000 0.431 95 F N 1.132 121.177 119.950 0.158 0.000 2.711 95 F HA 0.777 5.305 4.527 0.000 0.000 0.313 95 F C -0.551 175.343 175.800 0.156 0.000 1.141 95 F CA -0.864 57.224 58.000 0.148 0.000 0.941 95 F CB 1.555 40.642 39.000 0.145 0.000 1.349 95 F HN 0.223 nan 8.300 nan 0.000 0.464 96 T N 2.021 116.734 114.554 0.266 0.000 2.767 96 T HA 0.699 5.049 4.350 0.000 0.000 0.284 96 T C -0.142 174.717 174.700 0.264 0.000 0.973 96 T CA -0.255 61.923 62.100 0.131 0.000 0.996 96 T CB 1.179 70.111 68.868 0.107 0.000 0.927 96 T HN 0.904 nan 8.240 nan 0.000 0.456 97 A N 3.896 126.769 122.820 0.088 0.000 2.362 97 A HA 0.553 4.873 4.320 0.000 0.000 0.276 97 A C 0.284 177.918 177.584 0.084 0.000 1.153 97 A CA -0.507 51.541 52.037 0.019 0.000 0.813 97 A CB 0.018 18.716 19.000 -0.504 0.000 1.081 97 A HN 0.670 nan 8.150 nan 0.000 0.507 98 N N 1.722 120.552 118.700 0.216 0.000 2.354 98 N HA 0.216 4.956 4.740 0.000 0.000 0.287 98 N C -0.293 175.304 175.510 0.145 0.000 1.016 98 N CA -0.556 52.580 53.050 0.143 0.000 0.871 98 N CB 1.666 40.237 38.487 0.140 0.000 1.299 98 N HN 0.495 nan 8.380 nan 0.000 0.482 99 D N 0.731 121.184 120.400 0.088 0.000 2.219 99 D HA -0.105 4.535 4.640 0.000 0.000 0.205 99 D C 0.836 177.177 176.300 0.068 0.000 0.970 99 D CA 0.996 55.044 54.000 0.081 0.000 0.851 99 D CB 0.159 40.991 40.800 0.053 0.000 0.943 99 D HN 0.451 nan 8.370 nan 0.000 0.488 100 S N -0.463 115.272 115.700 0.059 0.000 2.906 100 S HA 0.297 4.767 4.470 0.000 0.000 0.234 100 S C 0.484 175.107 174.600 0.038 0.000 0.973 100 S CA 0.038 58.263 58.200 0.043 0.000 1.036 100 S CB -0.503 62.719 63.200 0.037 0.000 0.798 100 S HN 0.286 nan 8.310 nan 0.000 0.498 101 G N 0.881 109.705 108.800 0.041 0.000 2.870 101 G HA2 0.593 4.554 3.960 0.000 0.000 0.299 101 G HA3 0.593 4.554 3.960 0.000 0.000 0.299 101 G C -3.289 171.600 174.900 -0.017 0.000 1.324 101 G CA -1.242 43.864 45.100 0.011 0.000 0.808 101 G HN 0.167 nan 8.290 nan 0.000 0.535 102 P HA 0.193 nan 4.420 nan 0.000 0.269 102 P C 0.374 177.586 177.300 -0.147 0.000 1.217 102 P CA -0.254 62.782 63.100 -0.108 0.000 0.783 102 P CB 0.821 32.431 31.700 -0.150 0.000 0.898 103 R N 1.042 121.495 120.500 -0.078 0.000 2.105 103 R HA 0.110 4.450 4.340 0.000 0.000 0.214 103 R C 0.611 176.934 176.300 0.039 0.000 1.091 103 R CA 0.895 57.012 56.100 0.028 0.000 1.007 103 R CB -0.302 30.036 30.300 0.063 0.000 0.912 103 R HN 0.494 nan 8.270 nan 0.000 0.450 104 R N 1.089 121.555 120.500 -0.057 0.000 2.234 104 R HA 0.217 4.557 4.340 0.000 0.000 0.324 104 R C -0.945 175.284 176.300 -0.117 0.000 1.054 104 R CA -0.197 55.898 56.100 -0.008 0.000 0.912 104 R CB 0.585 30.872 30.300 -0.021 0.000 1.030 104 R HN -0.018 nan 8.270 nan 0.000 0.455 105 Y N 0.943 121.227 120.300 -0.027 0.000 2.331 105 Y HA 0.250 4.800 4.550 0.000 0.000 0.338 105 Y C 0.393 176.223 175.900 -0.118 0.000 0.976 105 Y CA -0.540 57.516 58.100 -0.074 0.000 1.137 105 Y CB 2.039 40.446 38.460 -0.088 0.000 1.172 105 Y HN 0.411 nan 8.280 nan 0.000 0.478 106 T N 5.380 119.939 114.554 0.009 0.000 2.791 106 T HA 0.454 4.804 4.350 0.000 0.000 0.288 106 T C -0.441 174.215 174.700 -0.072 0.000 0.999 106 T CA -0.542 61.512 62.100 -0.076 0.000 0.952 106 T CB 0.419 69.233 68.868 -0.091 0.000 0.938 106 T HN 0.256 nan 8.240 nan 0.000 0.444 107 I N 4.363 124.852 120.570 -0.136 0.000 2.291 107 I HA 0.289 4.459 4.170 0.000 0.000 0.290 107 I C -0.347 175.697 176.117 -0.121 0.000 1.050 107 I CA -0.944 60.310 61.300 -0.077 0.000 1.245 107 I CB -0.043 37.914 38.000 -0.072 0.000 1.405 107 I HN 0.605 nan 8.210 nan 0.000 0.478 108 Y N 4.281 124.569 120.300 -0.019 0.000 2.299 108 Y HA 0.570 5.120 4.550 0.000 0.000 0.326 108 Y C 0.640 176.546 175.900 0.010 0.000 1.164 108 Y CA -0.403 57.693 58.100 -0.008 0.000 1.234 108 Y CB 1.477 39.937 38.460 -0.001 0.000 1.219 108 Y HN 0.643 nan 8.280 nan 0.000 0.497 109 A N 2.967 125.870 122.820 0.137 0.000 2.402 109 A HA 0.637 4.958 4.320 0.000 0.000 0.291 109 A C -1.195 176.455 177.584 0.110 0.000 1.051 109 A CA -0.822 51.280 52.037 0.109 0.000 0.716 109 A CB 0.897 19.906 19.000 0.016 0.000 1.223 109 A HN 0.754 nan 8.150 nan 0.000 0.425 110 E N 1.643 121.936 120.200 0.155 0.000 2.145 110 E HA 0.571 4.921 4.350 0.000 0.000 0.270 110 E C -1.080 175.649 176.600 0.215 0.000 0.906 110 E CA -0.161 56.331 56.400 0.155 0.000 0.761 110 E CB 1.588 31.373 29.700 0.141 0.000 1.116 110 E HN 0.619 nan 8.360 nan 0.000 0.408 111 L N 2.140 123.505 121.223 0.236 0.000 2.307 111 L HA 0.601 4.941 4.340 0.000 0.000 0.284 111 L C -0.182 177.046 176.870 0.597 0.000 1.023 111 L CA -0.647 54.439 54.840 0.410 0.000 0.810 111 L CB 1.692 43.956 42.059 0.342 0.000 1.231 111 L HN 0.434 nan 8.230 nan 0.000 0.423 112 S N 1.909 117.915 115.700 0.510 0.000 2.599 112 S HA 0.438 4.908 4.470 0.000 0.000 0.287 112 S C -2.047 172.481 174.600 -0.120 0.000 1.105 112 S CA -0.971 57.357 58.200 0.214 0.000 0.899 112 S CB 2.447 65.729 63.200 0.136 0.000 1.100 112 S HN 0.352 nan 8.310 nan 0.000 0.482 113 P HA -0.084 nan 4.420 nan 0.000 0.216 113 P C 0.061 177.329 177.300 -0.053 0.000 1.150 113 P CA 1.447 64.112 63.100 -0.724 0.000 0.843 113 P CB 0.069 31.466 31.700 -0.505 0.000 0.787 114 Y N -1.920 118.322 120.300 -0.096 0.000 2.696 114 Y HA 0.490 5.040 4.550 0.000 0.000 0.260 114 Y C 0.516 176.464 175.900 0.081 0.000 1.165 114 Y CA -0.193 57.887 58.100 -0.032 0.000 1.189 114 Y CB 0.524 38.888 38.460 -0.160 0.000 1.180 114 Y HN -0.185 nan 8.280 nan 0.000 0.538 115 S N 0.192 116.083 115.700 0.318 0.000 2.543 115 S HA 0.627 5.097 4.470 0.000 0.000 0.274 115 S C -1.907 172.874 174.600 0.300 0.000 1.149 115 S CA -0.504 57.851 58.200 0.259 0.000 0.866 115 S CB 0.737 64.009 63.200 0.120 0.000 1.111 115 S HN 0.187 nan 8.310 nan 0.000 0.457 116 Y N 0.603 120.959 120.300 0.093 0.000 2.544 116 Y HA 0.823 5.374 4.550 0.000 0.000 0.342 116 Y C -0.715 175.210 175.900 0.042 0.000 1.062 116 Y CA -0.795 57.340 58.100 0.058 0.000 1.023 116 Y CB 1.154 39.613 38.460 -0.002 0.000 1.308 116 Y HN 0.650 nan 8.280 nan 0.000 0.457 117 S N 1.630 117.458 115.700 0.213 0.000 2.536 117 S HA 0.815 5.285 4.470 0.000 0.000 0.298 117 S C -1.008 173.728 174.600 0.227 0.000 1.083 117 S CA -0.489 57.785 58.200 0.123 0.000 0.995 117 S CB 1.946 65.192 63.200 0.077 0.000 1.058 117 S HN 1.111 nan 8.310 nan 0.000 0.488 118 T N 1.350 116.016 114.554 0.186 0.000 2.916 118 T HA 0.681 5.031 4.350 0.000 0.000 0.298 118 T C -1.332 173.443 174.700 0.126 0.000 1.031 118 T CA -0.249 61.961 62.100 0.183 0.000 0.993 118 T CB 1.592 70.589 68.868 0.215 0.000 1.045 118 T HN 0.771 nan 8.240 nan 0.000 0.454 119 T N 3.229 117.863 114.554 0.134 0.000 2.881 119 T HA 0.735 5.085 4.350 0.000 0.000 0.290 119 T C -0.608 174.172 174.700 0.133 0.000 1.000 119 T CA -0.576 61.581 62.100 0.095 0.000 0.978 119 T CB 1.466 70.352 68.868 0.030 0.000 0.997 119 T HN 0.873 nan 8.240 nan 0.000 0.443 120 A N 2.725 125.588 122.820 0.073 0.000 2.292 120 A HA 0.743 5.063 4.320 0.000 0.000 0.319 120 A C -0.403 177.211 177.584 0.051 0.000 1.206 120 A CA -0.559 51.507 52.037 0.048 0.000 0.835 120 A CB 0.551 19.534 19.000 -0.029 0.000 1.164 120 A HN 0.679 nan 8.150 nan 0.000 0.505 121 V N 3.748 123.713 119.914 0.086 0.000 2.378 121 V HA 0.407 4.527 4.120 0.000 0.000 0.288 121 V C -0.500 175.574 176.094 -0.033 0.000 1.016 121 V CA -0.406 61.925 62.300 0.052 0.000 0.840 121 V CB 1.426 33.342 31.823 0.154 0.000 0.994 121 V HN 0.627 nan 8.190 nan 0.000 0.431 122 V N 4.910 124.762 119.914 -0.103 0.000 2.378 122 V HA 0.756 4.876 4.120 0.000 0.000 0.288 122 V C 0.233 176.223 176.094 -0.174 0.000 1.016 122 V CA -0.198 61.956 62.300 -0.243 0.000 0.840 122 V CB 1.624 33.242 31.823 -0.342 0.000 0.994 122 V HN 1.032 nan 8.190 nan 0.000 0.431 123 T N 1.289 115.747 114.554 -0.160 0.000 2.778 123 T HA 0.539 4.889 4.350 0.000 0.000 0.293 123 T C -0.463 174.188 174.700 -0.081 0.000 1.144 123 T CA -0.896 61.147 62.100 -0.094 0.000 1.010 123 T CB 1.844 70.680 68.868 -0.053 0.000 1.325 123 T HN 0.468 nan 8.240 nan 0.000 0.515 124 N N 0.000 118.671 118.700 -0.048 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 124 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667