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 2csl_1_F DATA FIRST_RESID 2 DATA SEQUENCE EAVKTDRAPA AIGPYAQAVK AGGFVFVSGQ IPLAPDGSLV EGDIRVQTER DATA SEQUENCE VXENLKAVLE AAGSGLSRVV QTTCFLADXE DFPGFNEVYA RYFTPPYPAR DATA SEQUENCE ATVAVKALPR GVRVEVACVA LAE 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.634 176.600 0.056 0.000 1.382 2 E CA 0.000 56.429 56.400 0.049 0.000 0.976 2 E CB 0.000 29.726 29.700 0.043 0.000 0.812 3 A N 2.952 125.796 122.820 0.041 0.000 2.401 3 A HA 0.492 4.812 4.320 0.000 0.000 0.259 3 A C -0.183 177.423 177.584 0.037 0.000 1.103 3 A CA -0.398 51.662 52.037 0.040 0.000 0.789 3 A CB 0.801 19.811 19.000 0.017 0.000 1.035 3 A HN 0.336 nan 8.150 nan 0.000 0.491 4 V N 3.308 123.250 119.914 0.048 0.000 2.432 4 V HA 0.376 4.496 4.120 0.000 0.000 0.275 4 V C 0.379 176.488 176.094 0.025 0.000 1.043 4 V CA -0.143 62.182 62.300 0.042 0.000 0.925 4 V CB 1.004 32.863 31.823 0.059 0.000 0.985 4 V HN 0.903 nan 8.190 nan 0.000 0.466 5 K N 2.828 123.237 120.400 0.015 0.000 2.443 5 K HA 0.698 5.018 4.320 0.000 0.000 0.252 5 K C -1.047 175.556 176.600 0.006 0.000 0.933 5 K CA -0.353 55.935 56.287 0.002 0.000 0.792 5 K CB 2.098 34.593 32.500 -0.009 0.000 1.185 5 K HN 0.748 nan 8.250 nan 0.000 0.425 6 T N 1.567 116.124 114.554 0.006 0.000 3.012 6 T HA 0.143 4.493 4.350 0.000 0.000 0.330 6 T C -0.920 173.784 174.700 0.007 0.000 1.321 6 T CA -0.629 61.476 62.100 0.008 0.000 1.067 6 T CB 1.034 69.911 68.868 0.014 0.000 1.235 6 T HN 0.722 nan 8.240 nan 0.000 0.479 7 D N 2.452 122.855 120.400 0.005 0.000 2.325 7 D HA 0.151 4.791 4.640 0.000 0.000 0.225 7 D C 1.319 177.624 176.300 0.008 0.000 1.096 7 D CA -0.134 53.869 54.000 0.005 0.000 0.844 7 D CB 0.151 40.952 40.800 0.003 0.000 0.925 7 D HN 0.350 nan 8.370 nan 0.000 0.513 8 R N -0.309 120.197 120.500 0.010 0.000 2.317 8 R HA 0.491 4.831 4.340 0.000 0.000 0.208 8 R C -0.121 176.187 176.300 0.013 0.000 0.914 8 R CA 0.264 56.370 56.100 0.011 0.000 1.060 8 R CB 0.454 30.759 30.300 0.010 0.000 1.015 8 R HN 0.254 nan 8.270 nan 0.000 0.498 9 A N 0.101 122.932 122.820 0.018 0.000 2.566 9 A HA 0.571 4.891 4.320 0.000 0.000 0.292 9 A C -2.717 174.885 177.584 0.030 0.000 1.112 9 A CA -1.911 50.141 52.037 0.025 0.000 0.707 9 A CB 1.142 20.162 19.000 0.032 0.000 1.302 9 A HN -0.122 nan 8.150 nan 0.000 0.409 10 P HA 0.233 nan 4.420 nan 0.000 0.260 10 P C 0.006 177.333 177.300 0.045 0.000 1.172 10 P CA 0.683 63.810 63.100 0.046 0.000 0.760 10 P CB 0.412 32.150 31.700 0.064 0.000 0.773 11 A N 4.065 126.899 122.820 0.023 0.000 2.483 11 A HA 0.405 4.725 4.320 0.000 0.000 0.238 11 A C 0.671 178.235 177.584 -0.032 0.000 1.070 11 A CA 0.092 52.124 52.037 -0.009 0.000 0.770 11 A CB -0.160 18.829 19.000 -0.018 0.000 1.008 11 A HN 0.558 nan 8.150 nan 0.000 0.497 12 A N 2.565 125.297 122.820 -0.146 0.000 2.671 12 A HA 0.501 4.821 4.320 0.000 0.000 0.306 12 A C -0.279 177.054 177.584 -0.419 0.000 1.473 12 A CA -0.241 51.522 52.037 -0.457 0.000 1.155 12 A CB -0.923 17.668 19.000 -0.681 0.000 1.123 12 A HN 0.593 nan 8.150 nan 0.000 0.545 13 I N 2.646 123.106 120.570 -0.183 0.000 2.287 13 I HA 0.576 4.746 4.170 0.000 0.000 0.290 13 I C 0.922 177.043 176.117 0.006 0.000 1.069 13 I CA 1.076 62.333 61.300 -0.073 0.000 1.237 13 I CB 0.633 38.640 38.000 0.011 0.000 1.418 13 I HN 0.837 nan 8.210 nan 0.000 0.481 14 G N 6.462 115.228 108.800 -0.057 0.000 2.340 14 G HA2 0.062 4.022 3.960 0.000 0.000 0.282 14 G HA3 0.062 4.022 3.960 0.000 0.000 0.282 14 G C -2.707 172.215 174.900 0.036 0.000 1.312 14 G CA -0.891 44.251 45.100 0.071 0.000 0.942 14 G HN 0.232 nan 8.290 nan 0.000 0.495 15 P HA 0.326 nan 4.420 nan 0.000 0.254 15 P C -0.759 176.658 177.300 0.195 0.000 1.631 15 P CA 0.560 63.731 63.100 0.119 0.000 0.861 15 P CB -0.900 30.861 31.700 0.103 0.000 1.663 16 Y N -3.112 117.191 120.300 0.005 0.000 2.670 16 Y HA 0.792 5.342 4.550 0.000 0.000 0.334 16 Y C -1.410 174.500 175.900 0.017 0.000 1.185 16 Y CA -2.080 56.026 58.100 0.010 0.000 1.053 16 Y CB 0.682 39.148 38.460 0.010 0.000 1.298 16 Y HN -0.134 nan 8.280 nan 0.000 0.459 17 A N 1.174 124.016 122.820 0.038 0.000 2.355 17 A HA 0.417 4.737 4.320 0.000 0.000 0.324 17 A C 0.168 177.827 177.584 0.126 0.000 1.117 17 A CA -0.946 51.073 52.037 -0.031 0.000 0.785 17 A CB 1.649 20.665 19.000 0.028 0.000 1.254 17 A HN 0.961 nan 8.150 nan 0.000 0.453 18 Q N -0.017 119.822 119.800 0.065 0.000 2.181 18 Q HA 0.069 4.409 4.340 0.000 0.000 0.205 18 Q C 0.637 176.731 176.000 0.157 0.000 0.980 18 Q CA 1.645 57.533 55.803 0.143 0.000 0.862 18 Q CB -0.125 28.661 28.738 0.081 0.000 0.905 18 Q HN 0.942 nan 8.270 nan 0.000 0.429 19 A N -0.863 122.037 122.820 0.133 0.000 2.597 19 A HA 0.596 4.916 4.320 0.000 0.000 0.292 19 A C -1.627 176.045 177.584 0.148 0.000 1.057 19 A CA -0.691 51.439 52.037 0.154 0.000 0.674 19 A CB 1.583 20.663 19.000 0.133 0.000 1.278 19 A HN -0.056 nan 8.150 nan 0.000 0.416 20 V N 1.700 121.735 119.914 0.203 0.000 2.760 20 V HA 0.532 4.652 4.120 0.000 0.000 0.309 20 V C -0.734 175.526 176.094 0.277 0.000 1.077 20 V CA -0.758 61.658 62.300 0.194 0.000 0.910 20 V CB 2.208 34.126 31.823 0.159 0.000 1.008 20 V HN 0.929 nan 8.190 nan 0.000 0.424 21 K N 3.439 123.962 120.400 0.204 0.000 2.307 21 K HA 0.939 5.259 4.320 0.000 0.000 0.263 21 K C -0.676 176.051 176.600 0.213 0.000 0.973 21 K CA -0.496 55.918 56.287 0.211 0.000 0.846 21 K CB 2.498 35.071 32.500 0.122 0.000 1.100 21 K HN 0.784 nan 8.250 nan 0.000 0.438 22 A N 1.245 124.246 122.820 0.302 0.000 2.612 22 A HA 0.654 4.974 4.320 0.000 0.000 0.293 22 A C 0.470 178.239 177.584 0.307 0.000 1.075 22 A CA -0.342 51.847 52.037 0.254 0.000 0.680 22 A CB 1.219 20.350 19.000 0.218 0.000 1.279 22 A HN 0.956 nan 8.150 nan 0.000 0.411 23 G N -0.461 108.466 108.800 0.211 0.000 2.420 23 G HA2 0.141 4.101 3.960 0.000 0.000 0.305 23 G HA3 0.141 4.101 3.960 0.000 0.000 0.305 23 G C 1.764 176.766 174.900 0.169 0.000 0.971 23 G CA 2.080 47.306 45.100 0.209 0.000 0.843 23 G HN 2.899 nan 8.290 nan 0.000 0.512 24 G N -3.193 105.638 108.800 0.051 0.000 2.176 24 G HA2 -0.116 3.844 3.960 0.000 0.000 0.232 24 G HA3 -0.116 3.844 3.960 0.000 0.000 0.232 24 G C 0.231 174.872 174.900 -0.431 0.000 0.986 24 G CA 0.381 45.356 45.100 -0.208 0.000 0.643 24 G HN 1.083 nan 8.290 nan 0.000 0.522 25 F N -0.761 119.187 119.950 -0.003 0.000 2.639 25 F HA 0.786 5.313 4.527 0.000 0.000 0.339 25 F C 0.233 175.938 175.800 -0.159 0.000 1.071 25 F CA -1.264 56.638 58.000 -0.165 0.000 0.994 25 F CB 2.158 40.903 39.000 -0.424 0.000 1.341 25 F HN -0.010 nan 8.300 nan 0.000 0.498 26 V N 1.737 121.618 119.914 -0.055 0.000 2.443 26 V HA 0.352 4.472 4.120 0.000 0.000 0.293 26 V C -1.129 174.878 176.094 -0.145 0.000 1.021 26 V CA -0.853 61.447 62.300 0.001 0.000 0.848 26 V CB 1.273 33.120 31.823 0.040 0.000 0.998 26 V HN 0.458 nan 8.190 nan 0.000 0.424 27 F N 3.859 123.883 119.950 0.124 0.000 2.391 27 F HA 0.570 5.097 4.527 0.000 0.000 0.359 27 F C 0.225 176.085 175.800 0.099 0.000 1.122 27 F CA -0.684 57.375 58.000 0.099 0.000 1.120 27 F CB 1.591 40.637 39.000 0.077 0.000 1.142 27 F HN 0.184 nan 8.300 nan 0.000 0.483 28 V N 2.858 122.902 119.914 0.216 0.000 2.435 28 V HA 0.311 4.431 4.120 0.000 0.000 0.290 28 V C 0.177 176.380 176.094 0.181 0.000 1.030 28 V CA -0.799 61.609 62.300 0.180 0.000 0.881 28 V CB 1.643 33.552 31.823 0.142 0.000 0.983 28 V HN 0.773 nan 8.190 nan 0.000 0.445 29 S N 2.706 118.511 115.700 0.176 0.000 2.579 29 S HA 0.326 4.796 4.470 0.000 0.000 0.275 29 S C 0.809 175.477 174.600 0.114 0.000 1.345 29 S CA 0.015 58.301 58.200 0.144 0.000 1.031 29 S CB 0.930 64.243 63.200 0.188 0.000 0.892 29 S HN 1.121 nan 8.310 nan 0.000 0.529 30 G N 2.064 110.904 108.800 0.067 0.000 2.265 30 G HA2 0.184 4.144 3.960 0.000 0.000 0.240 30 G HA3 0.184 4.144 3.960 0.000 0.000 0.240 30 G C -0.415 174.525 174.900 0.066 0.000 1.270 30 G CA -0.289 44.857 45.100 0.078 0.000 0.901 30 G HN 0.501 nan 8.290 nan 0.000 0.507 31 Q N 0.633 120.493 119.800 0.100 0.000 2.282 31 Q HA 0.538 4.879 4.340 0.000 0.000 0.260 31 Q C 0.406 176.451 176.000 0.076 0.000 0.964 31 Q CA -0.482 55.373 55.803 0.086 0.000 0.880 31 Q CB 2.261 31.055 28.738 0.093 0.000 1.286 31 Q HN 0.711 nan 8.270 nan 0.000 0.445 32 I N -2.014 118.589 120.570 0.055 0.000 3.067 32 I HA 0.563 4.733 4.170 0.000 0.000 0.312 32 I C -2.236 173.907 176.117 0.043 0.000 1.073 32 I CA -3.188 58.140 61.300 0.046 0.000 1.016 32 I CB 2.033 40.048 38.000 0.025 0.000 1.227 32 I HN 0.177 nan 8.210 nan 0.000 0.456 33 P HA 0.202 nan 4.420 nan 0.000 0.238 33 P C -1.029 176.288 177.300 0.028 0.000 1.649 33 P CA 0.649 63.769 63.100 0.034 0.000 0.960 33 P CB -0.399 31.323 31.700 0.036 0.000 1.911 34 L N 0.155 121.395 121.223 0.029 0.000 2.341 34 L HA 0.634 4.974 4.340 0.000 0.000 0.278 34 L C 0.669 177.553 176.870 0.025 0.000 1.005 34 L CA -1.194 53.663 54.840 0.027 0.000 0.818 34 L CB 1.881 43.960 42.059 0.034 0.000 1.259 34 L HN 0.024 nan 8.230 nan 0.000 0.418 35 A N 4.274 127.107 122.820 0.021 0.000 2.332 35 A HA 0.425 4.745 4.320 0.000 0.000 0.258 35 A C -1.700 175.895 177.584 0.019 0.000 1.087 35 A CA -1.123 50.925 52.037 0.018 0.000 0.802 35 A CB 0.029 19.038 19.000 0.015 0.000 1.042 35 A HN 0.632 nan 8.150 nan 0.000 0.489 36 P HA -0.195 nan 4.420 nan 0.000 0.217 36 P C 0.443 177.753 177.300 0.016 0.000 1.148 36 P CA 1.761 64.871 63.100 0.017 0.000 0.834 36 P CB 0.009 31.717 31.700 0.013 0.000 0.783 37 D N -2.116 118.293 120.400 0.015 0.000 2.344 37 D HA 0.057 4.697 4.640 0.000 0.000 0.242 37 D C 1.359 177.669 176.300 0.016 0.000 1.159 37 D CA 0.554 54.562 54.000 0.013 0.000 0.859 37 D CB -0.802 40.005 40.800 0.011 0.000 0.925 37 D HN 0.226 nan 8.370 nan 0.000 0.510 38 G N 1.034 109.846 108.800 0.020 0.000 2.284 38 G HA2 -0.362 3.598 3.960 0.000 0.000 0.261 38 G HA3 -0.362 3.598 3.960 0.000 0.000 0.261 38 G C 0.474 175.387 174.900 0.021 0.000 0.997 38 G CA 0.570 45.684 45.100 0.024 0.000 0.621 38 G HN 0.786 nan 8.290 nan 0.000 0.534 39 S N 1.004 116.715 115.700 0.018 0.000 2.549 39 S HA 0.405 4.875 4.470 0.000 0.000 0.286 39 S C 0.609 175.220 174.600 0.018 0.000 1.314 39 S CA -0.297 57.913 58.200 0.016 0.000 1.062 39 S CB 1.007 64.215 63.200 0.014 0.000 0.865 39 S HN 1.041 nan 8.310 nan 0.000 0.498 40 L N 6.605 127.837 121.223 0.017 0.000 2.312 40 L HA 0.390 4.730 4.340 0.000 0.000 0.287 40 L C -0.594 176.286 176.870 0.017 0.000 1.091 40 L CA -0.194 54.657 54.840 0.017 0.000 0.846 40 L CB 0.355 42.423 42.059 0.015 0.000 1.219 40 L HN 0.680 nan 8.230 nan 0.000 0.439 41 V N 6.401 126.326 119.914 0.019 0.000 2.521 41 V HA 0.144 4.264 4.120 0.000 0.000 0.286 41 V C 0.596 176.703 176.094 0.021 0.000 1.034 41 V CA -0.260 62.052 62.300 0.020 0.000 1.045 41 V CB 0.978 32.814 31.823 0.021 0.000 0.974 41 V HN 0.740 nan 8.190 nan 0.000 0.480 42 E N 2.640 122.852 120.200 0.020 0.000 2.249 42 E HA 0.849 5.199 4.350 0.000 0.000 0.263 42 E C 0.240 176.854 176.600 0.023 0.000 0.950 42 E CA -0.281 56.132 56.400 0.021 0.000 0.827 42 E CB 2.207 31.918 29.700 0.017 0.000 1.220 42 E HN 0.936 nan 8.360 nan 0.000 0.411 43 G N 1.045 109.859 108.800 0.024 0.000 2.346 43 G HA2 0.002 3.962 3.960 0.000 0.000 0.294 43 G HA3 0.002 3.962 3.960 0.000 0.000 0.294 43 G C -1.432 173.486 174.900 0.031 0.000 1.294 43 G CA -0.545 44.571 45.100 0.026 0.000 0.962 43 G HN 0.623 nan 8.290 nan 0.000 0.508 44 D N -0.619 119.801 120.400 0.032 0.000 2.393 44 D HA 0.361 5.001 4.640 0.000 0.000 0.246 44 D C 2.081 178.412 176.300 0.051 0.000 1.275 44 D CA 0.049 54.072 54.000 0.038 0.000 0.979 44 D CB 0.138 40.959 40.800 0.035 0.000 1.101 44 D HN 0.650 nan 8.370 nan 0.000 0.505 45 I N -1.464 119.144 120.570 0.063 0.000 2.194 45 I HA -0.217 3.953 4.170 0.000 0.000 0.246 45 I C 2.541 178.718 176.117 0.100 0.000 1.093 45 I CA 1.324 62.681 61.300 0.094 0.000 1.355 45 I CB -0.986 37.085 38.000 0.119 0.000 1.046 45 I HN 0.347 nan 8.210 nan 0.000 0.413 46 R N 0.669 121.211 120.500 0.071 0.000 2.127 46 R HA -0.104 4.236 4.340 0.000 0.000 0.238 46 R C 2.059 178.393 176.300 0.058 0.000 1.134 46 R CA 1.561 57.696 56.100 0.058 0.000 0.975 46 R CB -0.129 30.194 30.300 0.039 0.000 0.865 46 R HN 0.379 nan 8.270 nan 0.000 0.447 47 V N -0.077 119.868 119.914 0.053 0.000 2.599 47 V HA -0.101 4.019 4.120 0.000 0.000 0.245 47 V C 2.099 178.222 176.094 0.048 0.000 1.046 47 V CA 1.236 63.564 62.300 0.046 0.000 1.065 47 V CB -0.161 31.684 31.823 0.036 0.000 0.703 47 V HN 0.345 nan 8.190 nan 0.000 0.464 48 Q N -0.010 119.825 119.800 0.058 0.000 2.083 48 Q HA -0.134 4.206 4.340 0.000 0.000 0.198 48 Q C 2.356 178.402 176.000 0.078 0.000 0.969 48 Q CA 1.895 57.735 55.803 0.061 0.000 0.838 48 Q CB -0.363 28.413 28.738 0.064 0.000 0.900 48 Q HN 0.592 nan 8.270 nan 0.000 0.436 49 T N 1.351 115.974 114.554 0.115 0.000 2.788 49 T HA -0.203 4.147 4.350 0.000 0.000 0.268 49 T C 1.687 176.407 174.700 0.034 0.000 1.044 49 T CA 1.580 63.771 62.100 0.152 0.000 1.139 49 T CB -0.175 68.820 68.868 0.211 0.000 0.867 49 T HN 0.406 nan 8.240 nan 0.000 0.454 50 E N 0.751 120.965 120.200 0.022 0.000 2.085 50 E HA -0.241 4.109 4.350 0.000 0.000 0.194 50 E C 2.382 178.932 176.600 -0.084 0.000 0.994 50 E CA 1.049 57.434 56.400 -0.024 0.000 0.801 50 E CB -0.009 29.726 29.700 0.057 0.000 0.743 50 E HN 0.119 nan 8.360 nan 0.000 0.453 51 R N 0.854 121.339 120.500 -0.024 0.000 2.075 51 R HA -0.005 4.335 4.340 0.000 0.000 0.232 51 R C 0.730 177.006 176.300 -0.039 0.000 1.126 51 R CA 0.886 56.972 56.100 -0.023 0.000 0.963 51 R CB -0.865 29.440 30.300 0.009 0.000 0.858 51 R HN 0.057 nan 8.270 nan 0.000 0.435 55 N N 1.833 120.492 118.700 -0.069 0.000 2.120 55 N HA -0.014 4.727 4.740 0.000 0.000 0.188 55 N C 2.119 177.625 175.510 -0.006 0.000 1.024 55 N CA 1.027 54.068 53.050 -0.016 0.000 0.852 55 N CB -0.224 38.270 38.487 0.010 0.000 1.003 55 N HN 0.150 nan 8.380 nan 0.000 0.424 56 L N 1.053 122.262 121.223 -0.023 0.000 2.042 56 L HA -0.171 4.169 4.340 0.000 0.000 0.210 56 L C 2.466 179.330 176.870 -0.010 0.000 1.076 56 L CA 1.228 56.074 54.840 0.009 0.000 0.749 56 L CB -0.353 41.717 42.059 0.018 0.000 0.893 56 L HN 0.220 nan 8.230 nan 0.000 0.432 57 K N 0.293 120.657 120.400 -0.059 0.000 2.002 57 K HA -0.212 4.108 4.320 0.000 0.000 0.209 57 K C 2.151 178.747 176.600 -0.006 0.000 1.048 57 K CA 1.497 57.762 56.287 -0.037 0.000 0.930 57 K CB -0.121 32.359 32.500 -0.032 0.000 0.714 57 K HN 0.264 nan 8.250 nan 0.000 0.438 58 A N 0.617 123.435 122.820 -0.004 0.000 1.902 58 A HA -0.115 4.205 4.320 0.000 0.000 0.217 58 A C 2.248 179.843 177.584 0.019 0.000 1.181 58 A CA 1.725 53.767 52.037 0.008 0.000 0.623 58 A CB -0.624 18.381 19.000 0.008 0.000 0.818 58 A HN 0.197 nan 8.150 nan 0.000 0.443 59 V N -0.047 119.884 119.914 0.029 0.000 2.307 59 V HA -0.224 3.896 4.120 0.000 0.000 0.245 59 V C 2.561 178.681 176.094 0.045 0.000 1.045 59 V CA 1.834 64.161 62.300 0.044 0.000 1.024 59 V CB -0.746 31.115 31.823 0.064 0.000 0.651 59 V HN 0.556 nan 8.190 nan 0.000 0.449 60 L N -0.388 120.861 121.223 0.043 0.000 2.046 60 L HA -0.208 4.132 4.340 0.000 0.000 0.208 60 L C 2.599 179.487 176.870 0.029 0.000 1.077 60 L CA 1.742 56.607 54.840 0.043 0.000 0.747 60 L CB -0.563 41.523 42.059 0.045 0.000 0.896 60 L HN 0.382 nan 8.230 nan 0.000 0.432 61 E N 0.012 120.224 120.200 0.020 0.000 2.051 61 E HA -0.238 4.113 4.350 0.000 0.000 0.192 61 E C 2.254 178.863 176.600 0.016 0.000 0.991 61 E CA 1.195 57.603 56.400 0.013 0.000 0.799 61 E CB -0.202 29.503 29.700 0.008 0.000 0.748 61 E HN 0.490 nan 8.360 nan 0.000 0.449 62 A N 0.975 123.806 122.820 0.019 0.000 2.076 62 A HA -0.098 4.222 4.320 0.000 0.000 0.220 62 A C 2.133 179.731 177.584 0.024 0.000 1.160 62 A CA 1.526 53.575 52.037 0.020 0.000 0.653 62 A CB -0.360 18.653 19.000 0.022 0.000 0.801 62 A HN 0.271 nan 8.150 nan 0.000 0.455 63 A N -1.678 121.159 122.820 0.030 0.000 2.307 63 A HA 0.442 4.762 4.320 0.000 0.000 0.218 63 A C 1.609 179.207 177.584 0.024 0.000 1.228 63 A CA 0.971 53.029 52.037 0.034 0.000 0.857 63 A CB -0.957 18.072 19.000 0.048 0.000 0.897 63 A HN 1.849 nan 8.150 nan 0.000 0.495 64 G N -0.850 107.960 108.800 0.017 0.000 2.176 64 G HA2 -0.193 3.767 3.960 0.000 0.000 0.252 64 G HA3 -0.193 3.767 3.960 0.000 0.000 0.252 64 G C 0.306 175.210 174.900 0.006 0.000 1.024 64 G CA 0.819 45.925 45.100 0.009 0.000 0.755 64 G HN 1.089 nan 8.290 nan 0.000 0.507 65 S N -1.866 113.841 115.700 0.011 0.000 3.255 65 S HA 1.004 5.474 4.470 0.000 0.000 0.305 65 S C 0.403 175.011 174.600 0.013 0.000 1.067 65 S CA 0.613 58.819 58.200 0.010 0.000 0.966 65 S CB 1.684 64.894 63.200 0.018 0.000 1.366 65 S HN 2.018 nan 8.310 nan 0.000 0.717 66 G N -0.212 108.601 108.800 0.022 0.000 2.349 66 G HA2 0.373 4.333 3.960 0.000 0.000 0.294 66 G HA3 0.373 4.333 3.960 0.000 0.000 0.294 66 G C -0.180 174.743 174.900 0.038 0.000 1.380 66 G CA -0.505 44.606 45.100 0.019 0.000 0.811 66 G HN 0.615 nan 8.290 nan 0.000 0.519 67 L N 0.682 121.911 121.223 0.009 0.000 2.083 67 L HA -0.056 4.284 4.340 0.000 0.000 0.209 67 L C 3.126 180.057 176.870 0.103 0.000 1.083 67 L CA 2.116 56.960 54.840 0.007 0.000 0.752 67 L CB -0.239 41.712 42.059 -0.180 0.000 0.899 67 L HN 0.670 nan 8.230 nan 0.000 0.433 68 S N -0.649 115.081 115.700 0.049 0.000 2.507 68 S HA -0.087 4.383 4.470 0.000 0.000 0.235 68 S C 1.772 176.416 174.600 0.072 0.000 0.988 68 S CA 0.468 58.704 58.200 0.060 0.000 0.944 68 S CB -0.237 62.968 63.200 0.008 0.000 0.762 68 S HN 0.386 nan 8.310 nan 0.000 0.526 69 R N 0.794 121.339 120.500 0.075 0.000 2.334 69 R HA 0.308 4.648 4.340 0.000 0.000 0.216 69 R C -0.357 175.997 176.300 0.090 0.000 0.905 69 R CA -0.032 56.104 56.100 0.059 0.000 1.064 69 R CB 0.065 30.383 30.300 0.029 0.000 1.046 69 R HN 0.323 nan 8.270 nan 0.000 0.508 70 V N 2.631 122.635 119.914 0.150 0.000 2.470 70 V HA -0.030 4.090 4.120 0.000 0.000 0.276 70 V C 1.644 177.790 176.094 0.087 0.000 1.040 70 V CA 0.164 62.554 62.300 0.150 0.000 1.008 70 V CB 1.394 33.391 31.823 0.291 0.000 0.990 70 V HN 0.092 nan 8.190 nan 0.000 0.477 71 V N 1.814 121.769 119.914 0.067 0.000 3.471 71 V HA 0.306 4.426 4.120 0.000 0.000 0.258 71 V C 0.408 176.510 176.094 0.014 0.000 1.192 71 V CA 0.618 62.950 62.300 0.054 0.000 1.116 71 V CB -0.021 31.860 31.823 0.097 0.000 0.792 71 V HN 0.847 nan 8.190 nan 0.000 0.459 72 Q N 0.913 120.711 119.800 -0.004 0.000 2.353 72 Q HA 0.551 4.891 4.340 0.000 0.000 0.275 72 Q C -1.437 174.555 176.000 -0.013 0.000 1.029 72 Q CA 0.015 55.806 55.803 -0.021 0.000 0.848 72 Q CB 2.572 31.295 28.738 -0.024 0.000 1.390 72 Q HN 0.591 nan 8.270 nan 0.000 0.401 73 T N -0.436 114.108 114.554 -0.018 0.000 2.912 73 T HA 0.647 4.997 4.350 0.000 0.000 0.299 73 T C -0.763 173.931 174.700 -0.011 0.000 1.052 73 T CA -0.618 61.498 62.100 0.027 0.000 0.996 73 T CB 1.850 70.762 68.868 0.074 0.000 1.070 73 T HN 0.386 nan 8.240 nan 0.000 0.465 74 T N 2.082 116.630 114.554 -0.010 0.000 2.809 74 T HA 0.517 4.867 4.350 0.000 0.000 0.296 74 T C -0.368 174.177 174.700 -0.259 0.000 1.015 74 T CA -0.570 61.424 62.100 -0.177 0.000 0.954 74 T CB 0.006 68.811 68.868 -0.104 0.000 0.950 74 T HN 0.918 nan 8.240 nan 0.000 0.450 75 C N 4.205 123.275 119.300 -0.384 0.000 2.298 75 C HA 0.670 5.130 4.460 0.000 0.000 0.323 75 C C -0.294 174.362 174.990 -0.558 0.000 1.284 75 C CA -1.218 57.610 59.018 -0.317 0.000 1.577 75 C CB -1.219 26.428 27.740 -0.156 0.000 2.249 75 C HN 0.799 nan 8.230 nan 0.000 0.497 76 F N 3.109 122.972 119.950 -0.146 0.000 2.458 76 F HA 0.719 5.246 4.527 0.000 0.000 0.336 76 F C 0.234 175.912 175.800 -0.203 0.000 1.114 76 F CA -0.635 57.280 58.000 -0.141 0.000 0.987 76 F CB 0.680 39.629 39.000 -0.084 0.000 1.130 76 F HN 0.273 nan 8.300 nan 0.000 0.458 77 L N 1.893 123.096 121.223 -0.034 0.000 2.319 77 L HA 0.634 4.974 4.340 0.000 0.000 0.267 77 L C 0.808 177.672 176.870 -0.011 0.000 1.011 77 L CA -0.911 53.877 54.840 -0.086 0.000 0.818 77 L CB 2.045 44.020 42.059 -0.142 0.000 1.316 77 L HN 0.774 nan 8.230 nan 0.000 0.432 78 A N 0.120 122.933 122.820 -0.012 0.000 2.132 78 A HA 0.102 4.422 4.320 0.000 0.000 0.213 78 A C 0.197 177.783 177.584 0.002 0.000 1.154 78 A CA 0.902 52.939 52.037 -0.000 0.000 0.753 78 A CB -0.136 18.864 19.000 0.000 0.000 0.826 78 A HN 0.785 nan 8.150 nan 0.000 0.469 82 D N 0.509 120.971 120.400 0.102 0.000 2.328 82 D HA 0.046 4.686 4.640 0.000 0.000 0.226 82 D C 1.086 177.473 176.300 0.145 0.000 1.066 82 D CA 0.068 54.129 54.000 0.101 0.000 0.861 82 D CB -0.002 40.841 40.800 0.073 0.000 0.912 82 D HN 0.063 nan 8.370 nan 0.000 0.521 83 F N 2.167 122.158 119.950 0.068 0.000 2.095 83 F HA -0.085 4.442 4.527 0.000 0.000 0.298 83 F C -0.958 174.935 175.800 0.155 0.000 1.104 83 F CA 1.037 59.110 58.000 0.121 0.000 1.232 83 F CB -1.056 37.977 39.000 0.055 0.000 0.987 83 F HN -0.007 nan 8.300 nan 0.000 0.475 84 P HA -0.138 nan 4.420 nan 0.000 0.214 84 P C 1.802 179.035 177.300 -0.111 0.000 1.163 84 P CA 2.453 65.515 63.100 -0.063 0.000 0.889 84 P CB -0.576 31.153 31.700 0.048 0.000 0.790 85 G N -1.213 107.572 108.800 -0.025 0.000 2.440 85 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 85 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 85 G C 1.461 176.349 174.900 -0.020 0.000 1.154 85 G CA 0.499 45.596 45.100 -0.005 0.000 0.767 85 G HN 0.236 nan 8.290 nan 0.000 0.552 86 F N 1.784 121.633 119.950 -0.169 0.000 2.075 86 F HA -0.128 4.399 4.527 0.000 0.000 0.297 86 F C 2.468 178.134 175.800 -0.223 0.000 1.113 86 F CA 1.870 59.765 58.000 -0.174 0.000 1.218 86 F CB -0.199 38.673 39.000 -0.214 0.000 0.984 86 F HN 0.182 nan 8.300 nan 0.000 0.472 87 N N 0.645 118.934 118.700 -0.685 0.000 2.166 87 N HA -0.243 4.497 4.740 0.000 0.000 0.186 87 N C 1.854 177.172 175.510 -0.319 0.000 1.019 87 N CA 1.565 54.197 53.050 -0.695 0.000 0.856 87 N CB -0.409 37.560 38.487 -0.863 0.000 0.993 87 N HN 0.632 nan 8.380 nan 0.000 0.426 88 E N -0.380 119.686 120.200 -0.224 0.000 2.031 88 E HA -0.140 4.210 4.350 0.000 0.000 0.193 88 E C 1.682 178.243 176.600 -0.066 0.000 0.994 88 E CA 1.355 57.692 56.400 -0.105 0.000 0.800 88 E CB 0.007 29.667 29.700 -0.067 0.000 0.752 88 E HN 0.150 nan 8.360 nan 0.000 0.447 89 V N 0.519 120.393 119.914 -0.066 0.000 2.358 89 V HA -0.239 3.881 4.120 0.000 0.000 0.246 89 V C 2.156 178.296 176.094 0.076 0.000 1.047 89 V CA 1.964 64.278 62.300 0.024 0.000 1.035 89 V CB -0.806 31.042 31.823 0.043 0.000 0.658 89 V HN 0.403 nan 8.190 nan 0.000 0.452 90 Y N 1.631 121.783 120.300 -0.247 0.000 2.114 90 Y HA -0.345 4.205 4.550 0.000 0.000 0.282 90 Y C 2.434 178.371 175.900 0.061 0.000 1.165 90 Y CA 1.905 59.898 58.100 -0.179 0.000 1.148 90 Y CB -0.556 37.552 38.460 -0.587 0.000 0.972 90 Y HN 0.169 nan 8.280 nan 0.000 0.504 91 A N 0.462 123.358 122.820 0.128 0.000 1.986 91 A HA -0.262 4.058 4.320 0.000 0.000 0.220 91 A C 2.249 179.855 177.584 0.036 0.000 1.171 91 A CA 2.018 54.104 52.037 0.082 0.000 0.640 91 A CB -0.653 18.357 19.000 0.017 0.000 0.811 91 A HN 0.604 nan 8.150 nan 0.000 0.451 92 R N -1.898 118.578 120.500 -0.041 0.000 2.073 92 R HA -0.138 4.202 4.340 0.000 0.000 0.234 92 R C 1.802 177.877 176.300 -0.375 0.000 1.134 92 R CA 1.829 57.795 56.100 -0.223 0.000 0.952 92 R CB -0.471 29.603 30.300 -0.377 0.000 0.850 92 R HN 0.682 nan 8.270 nan 0.000 0.433 93 Y N -0.895 119.242 120.300 -0.271 0.000 2.519 93 Y HA 0.087 4.637 4.550 0.000 0.000 0.287 93 Y C 0.411 175.913 175.900 -0.664 0.000 1.128 93 Y CA 0.188 57.995 58.100 -0.487 0.000 1.282 93 Y CB 0.140 38.202 38.460 -0.663 0.000 1.027 93 Y HN -0.131 nan 8.280 nan 0.000 0.551 94 F N -0.809 119.124 119.950 -0.029 0.000 2.458 94 F HA 0.487 5.014 4.527 0.000 0.000 0.330 94 F C 0.405 176.284 175.800 0.131 0.000 1.082 94 F CA -0.732 57.288 58.000 0.034 0.000 0.995 94 F CB 1.549 40.544 39.000 -0.010 0.000 1.170 94 F HN -0.414 nan 8.300 nan 0.000 0.478 95 T N 3.047 117.708 114.554 0.178 0.000 2.887 95 T HA 0.387 4.737 4.350 0.000 0.000 0.288 95 T C -2.735 171.713 174.700 -0.420 0.000 1.021 95 T CA -1.723 60.296 62.100 -0.134 0.000 1.000 95 T CB 1.999 70.816 68.868 -0.084 0.000 1.034 95 T HN 0.138 nan 8.240 nan 0.000 0.467 96 P HA 0.225 nan 4.420 nan 0.000 0.264 96 P C -2.447 174.705 177.300 -0.246 0.000 1.193 96 P CA -0.899 61.843 63.100 -0.597 0.000 0.763 96 P CB -0.385 31.044 31.700 -0.453 0.000 0.810 97 P HA 0.121 nan 4.420 nan 0.000 0.276 97 P C -0.672 176.592 177.300 -0.059 0.000 1.253 97 P CA -0.027 63.012 63.100 -0.102 0.000 0.766 97 P CB 0.097 31.785 31.700 -0.022 0.000 0.845 98 Y N 3.777 124.108 120.300 0.051 0.000 2.457 98 Y HA 0.142 4.692 4.550 0.000 0.000 0.341 98 Y C -1.202 174.701 175.900 0.005 0.000 1.240 98 Y CA -1.532 56.599 58.100 0.051 0.000 1.437 98 Y CB -0.499 38.002 38.460 0.069 0.000 1.328 98 Y HN 0.393 nan 8.280 nan 0.000 0.588 99 P HA 0.190 nan 4.420 nan 0.000 0.274 99 P C -1.225 176.087 177.300 0.020 0.000 1.256 99 P CA -0.484 62.614 63.100 -0.003 0.000 0.795 99 P CB 0.571 32.155 31.700 -0.194 0.000 1.038 100 A N 1.428 124.250 122.820 0.003 0.000 2.340 100 A HA 0.542 4.862 4.320 0.000 0.000 0.268 100 A C 0.154 177.723 177.584 -0.025 0.000 1.100 100 A CA -0.090 51.947 52.037 -0.000 0.000 0.803 100 A CB -0.023 18.976 19.000 -0.002 0.000 1.043 100 A HN 0.575 nan 8.150 nan 0.000 0.488 101 R N 0.530 121.009 120.500 -0.036 0.000 2.771 101 R HA 0.698 5.038 4.340 0.000 0.000 0.274 101 R C -1.336 174.914 176.300 -0.084 0.000 0.987 101 R CA -0.314 55.748 56.100 -0.063 0.000 0.908 101 R CB 2.048 32.298 30.300 -0.083 0.000 1.213 101 R HN 1.049 nan 8.270 nan 0.000 0.468 102 A N 1.694 124.443 122.820 -0.119 0.000 2.398 102 A HA 0.606 4.927 4.320 0.000 0.000 0.301 102 A C -1.349 176.104 177.584 -0.218 0.000 1.041 102 A CA -0.539 51.405 52.037 -0.155 0.000 0.711 102 A CB 2.145 21.050 19.000 -0.158 0.000 1.240 102 A HN 0.592 nan 8.150 nan 0.000 0.420 103 T N 1.903 116.332 114.554 -0.208 0.000 2.879 103 T HA 0.669 5.019 4.350 0.000 0.000 0.290 103 T C -0.452 174.113 174.700 -0.225 0.000 0.993 103 T CA -0.324 61.639 62.100 -0.229 0.000 0.975 103 T CB 1.283 70.080 68.868 -0.118 0.000 0.981 103 T HN 1.677 nan 8.240 nan 0.000 0.439 104 V N -0.182 119.591 119.914 -0.234 0.000 3.114 104 V HA 1.034 5.154 4.120 0.000 0.000 0.308 104 V C -0.772 175.282 176.094 -0.068 0.000 1.168 104 V CA -1.524 60.696 62.300 -0.134 0.000 1.015 104 V CB 1.688 33.458 31.823 -0.089 0.000 1.050 104 V HN 1.043 nan 8.190 nan 0.000 0.433 105 A N 2.353 125.153 122.820 -0.033 0.000 2.276 105 A HA 0.889 5.209 4.320 0.000 0.000 0.316 105 A C -0.067 177.535 177.584 0.029 0.000 1.229 105 A CA -0.099 51.935 52.037 -0.004 0.000 0.851 105 A CB 0.983 19.974 19.000 -0.016 0.000 1.165 105 A HN 2.215 nan 8.150 nan 0.000 0.513 106 V N 1.073 121.019 119.914 0.054 0.000 3.096 106 V HA 0.524 4.644 4.120 0.000 0.000 0.319 106 V C 1.288 177.390 176.094 0.012 0.000 1.103 106 V CA -0.513 61.815 62.300 0.047 0.000 1.016 106 V CB 1.452 33.316 31.823 0.068 0.000 1.090 106 V HN 0.969 nan 8.190 nan 0.000 0.449 107 K N 0.848 121.247 120.400 -0.002 0.000 2.057 107 K HA 0.235 4.555 4.320 0.000 0.000 0.207 107 K C 0.558 177.149 176.600 -0.016 0.000 1.049 107 K CA 1.710 57.991 56.287 -0.010 0.000 0.931 107 K CB -0.074 32.417 32.500 -0.015 0.000 0.714 107 K HN 1.212 nan 8.250 nan 0.000 0.440 108 A N -0.182 122.622 122.820 -0.027 0.000 2.599 108 A HA 0.517 4.837 4.320 0.000 0.000 0.294 108 A C -1.584 175.967 177.584 -0.054 0.000 1.055 108 A CA -0.902 51.116 52.037 -0.032 0.000 0.683 108 A CB 0.924 19.905 19.000 -0.031 0.000 1.278 108 A HN 0.117 nan 8.150 nan 0.000 0.412 109 L N 0.815 122.009 121.223 -0.049 0.000 2.303 109 L HA 0.564 4.904 4.340 0.000 0.000 0.266 109 L C -2.264 174.570 176.870 -0.061 0.000 1.011 109 L CA -2.412 52.387 54.840 -0.069 0.000 0.818 109 L CB 1.881 43.913 42.059 -0.045 0.000 1.326 109 L HN 0.440 nan 8.230 nan 0.000 0.435 110 P HA 0.059 nan 4.420 nan 0.000 0.264 110 P C -0.584 176.695 177.300 -0.034 0.000 1.183 110 P CA 0.149 63.213 63.100 -0.060 0.000 0.763 110 P CB 0.279 31.934 31.700 -0.075 0.000 0.807 111 R N 2.638 123.123 120.500 -0.025 0.000 3.516 111 R HA -0.223 4.117 4.340 0.000 0.000 0.271 111 R C 1.164 177.459 176.300 -0.008 0.000 1.098 111 R CA 0.512 56.605 56.100 -0.012 0.000 0.732 111 R CB -2.621 27.676 30.300 -0.005 0.000 1.152 111 R HN 0.937 nan 8.270 nan 0.000 0.455 112 G N -0.842 107.950 108.800 -0.013 0.000 2.200 112 G HA2 -0.380 3.580 3.960 0.000 0.000 0.268 112 G HA3 -0.380 3.580 3.960 0.000 0.000 0.268 112 G C 0.459 175.358 174.900 -0.003 0.000 0.986 112 G CA 0.340 45.435 45.100 -0.008 0.000 0.677 112 G HN 0.365 nan 8.290 nan 0.000 0.532 113 V N -0.165 119.748 119.914 -0.002 0.000 3.332 113 V HA 0.153 4.273 4.120 0.000 0.000 0.305 113 V C 1.914 178.013 176.094 0.007 0.000 1.114 113 V CA 1.161 63.465 62.300 0.006 0.000 1.194 113 V CB 0.863 32.691 31.823 0.008 0.000 1.027 113 V HN 0.513 nan 8.190 nan 0.000 0.492 114 R N 1.817 122.327 120.500 0.017 0.000 2.254 114 R HA 0.301 4.641 4.340 0.000 0.000 0.195 114 R C -0.258 176.045 176.300 0.005 0.000 0.957 114 R CA 0.365 56.474 56.100 0.015 0.000 1.024 114 R CB 0.637 30.953 30.300 0.027 0.000 0.952 114 R HN 0.434 nan 8.270 nan 0.000 0.484 115 V N 0.700 120.626 119.914 0.019 0.000 2.891 115 V HA 0.322 4.442 4.120 0.000 0.000 0.304 115 V C -1.917 174.210 176.094 0.054 0.000 1.171 115 V CA -0.750 61.555 62.300 0.009 0.000 0.943 115 V CB 2.335 34.182 31.823 0.039 0.000 1.037 115 V HN 0.128 nan 8.190 nan 0.000 0.427 116 E N 4.292 124.542 120.200 0.083 0.000 2.263 116 E HA 0.721 5.071 4.350 0.000 0.000 0.268 116 E C -2.136 174.603 176.600 0.232 0.000 0.884 116 E CA -0.537 55.942 56.400 0.132 0.000 0.766 116 E CB 2.364 32.111 29.700 0.078 0.000 1.196 116 E HN 0.580 nan 8.360 nan 0.000 0.416 117 V N 2.620 122.669 119.914 0.225 0.000 2.577 117 V HA 0.754 4.874 4.120 0.000 0.000 0.303 117 V C -0.389 175.846 176.094 0.235 0.000 1.042 117 V CA -0.591 61.867 62.300 0.263 0.000 0.872 117 V CB 1.393 33.417 31.823 0.336 0.000 0.998 117 V HN 0.783 nan 8.190 nan 0.000 0.423 118 A N 3.572 126.536 122.820 0.240 0.000 2.354 118 A HA 1.003 5.323 4.320 0.000 0.000 0.321 118 A C -0.302 177.387 177.584 0.175 0.000 1.125 118 A CA -0.290 51.869 52.037 0.203 0.000 0.799 118 A CB 1.712 20.844 19.000 0.221 0.000 1.293 118 A HN 1.670 nan 8.150 nan 0.000 0.452 119 C N -0.914 118.479 119.300 0.154 0.000 3.318 119 C HA 0.868 5.328 4.460 0.000 0.000 0.322 119 C C -1.202 173.830 174.990 0.071 0.000 1.398 119 C CA -0.660 58.427 59.018 0.116 0.000 1.339 119 C CB 0.766 28.593 27.740 0.146 0.000 1.668 119 C HN 0.862 nan 8.230 nan 0.000 0.462 120 V N 1.532 121.452 119.914 0.010 0.000 2.588 120 V HA 0.897 5.017 4.120 0.000 0.000 0.304 120 V C 0.389 176.468 176.094 -0.024 0.000 1.042 120 V CA 0.497 62.731 62.300 -0.111 0.000 0.877 120 V CB 1.379 33.066 31.823 -0.228 0.000 0.996 120 V HN 1.583 nan 8.190 nan 0.000 0.425 121 A N 4.365 127.180 122.820 -0.007 0.000 2.532 121 A HA 0.927 5.247 4.320 0.000 0.000 0.290 121 A C -1.197 176.442 177.584 0.091 0.000 1.143 121 A CA -0.746 51.334 52.037 0.070 0.000 0.728 121 A CB 1.399 20.438 19.000 0.064 0.000 1.317 121 A HN 0.731 nan 8.150 nan 0.000 0.414 122 L N 0.994 122.234 121.223 0.028 0.000 2.395 122 L HA 0.571 4.911 4.340 0.000 0.000 0.269 122 L C 0.881 177.693 176.870 -0.096 0.000 1.133 122 L CA -0.300 54.464 54.840 -0.127 0.000 0.812 122 L CB 1.402 43.379 42.059 -0.138 0.000 1.125 122 L HN 0.871 nan 8.230 nan 0.000 0.452 123 A N 2.724 125.459 122.820 -0.142 0.000 2.252 123 A HA 0.546 4.866 4.320 0.000 0.000 0.305 123 A C -0.188 177.351 177.584 -0.076 0.000 1.097 123 A CA -0.615 51.378 52.037 -0.074 0.000 0.849 123 A CB 0.561 19.526 19.000 -0.058 0.000 1.142 123 A HN 0.680 nan 8.150 nan 0.000 0.499 124 E N 0.000 120.173 120.200 -0.045 0.000 2.725 124 E HA 0.000 4.350 4.350 0.000 0.000 0.291 124 E CA 0.000 56.376 56.400 -0.040 0.000 0.976 124 E CB 0.000 29.685 29.700 -0.024 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440