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_D 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 0.000 176.635 176.600 0.059 0.000 1.382 2 E CA 0.000 56.430 56.400 0.050 0.000 0.976 2 E CB 0.000 29.725 29.700 0.042 0.000 0.812 3 A N 2.394 125.240 122.820 0.045 0.000 2.386 3 A HA 0.540 4.860 4.320 0.000 0.000 0.248 3 A C -0.121 177.488 177.584 0.043 0.000 1.082 3 A CA -0.355 51.709 52.037 0.045 0.000 0.789 3 A CB 0.846 19.860 19.000 0.024 0.000 1.025 3 A HN 0.401 nan 8.150 nan 0.000 0.490 4 V N 1.999 121.944 119.914 0.050 0.000 2.483 4 V HA 0.543 4.663 4.120 0.000 0.000 0.295 4 V C 0.157 176.269 176.094 0.031 0.000 1.035 4 V CA -0.518 61.808 62.300 0.044 0.000 0.896 4 V CB 1.349 33.207 31.823 0.059 0.000 0.986 4 V HN 0.920 nan 8.190 nan 0.000 0.447 5 K N 2.129 122.541 120.400 0.021 0.000 2.482 5 K HA 0.720 5.040 4.320 0.000 0.000 0.251 5 K C -1.127 175.480 176.600 0.012 0.000 0.936 5 K CA -0.317 55.977 56.287 0.010 0.000 0.791 5 K CB 2.216 34.715 32.500 -0.001 0.000 1.213 5 K HN 0.840 nan 8.250 nan 0.000 0.428 6 T N 0.885 115.446 114.554 0.012 0.000 2.885 6 T HA 0.215 4.565 4.350 0.000 0.000 0.322 6 T C -0.488 174.218 174.700 0.011 0.000 1.387 6 T CA -0.653 61.454 62.100 0.012 0.000 1.041 6 T CB 1.189 70.067 68.868 0.016 0.000 1.287 6 T HN 0.601 nan 8.240 nan 0.000 0.491 7 D N 1.925 122.330 120.400 0.009 0.000 2.323 7 D HA 0.049 4.689 4.640 0.000 0.000 0.209 7 D C 1.501 177.808 176.300 0.011 0.000 0.973 7 D CA 0.280 54.286 54.000 0.009 0.000 0.874 7 D CB 0.238 41.041 40.800 0.006 0.000 0.930 7 D HN 0.492 nan 8.370 nan 0.000 0.521 8 R N 0.513 121.020 120.500 0.012 0.000 2.343 8 R HA 0.264 4.604 4.340 0.000 0.000 0.202 8 R C 0.280 176.589 176.300 0.014 0.000 1.023 8 R CA 0.021 56.127 56.100 0.011 0.000 1.084 8 R CB 0.208 30.513 30.300 0.009 0.000 0.956 8 R HN 0.030 nan 8.270 nan 0.000 0.478 9 A N 0.374 123.205 122.820 0.019 0.000 2.612 9 A HA 0.438 4.758 4.320 0.000 0.000 0.293 9 A C -2.783 174.822 177.584 0.035 0.000 1.075 9 A CA -1.690 50.364 52.037 0.027 0.000 0.680 9 A CB 1.223 20.244 19.000 0.034 0.000 1.279 9 A HN -0.145 nan 8.150 nan 0.000 0.411 10 P HA 0.228 nan 4.420 nan 0.000 0.255 10 P C 0.212 177.548 177.300 0.060 0.000 1.173 10 P CA 0.928 64.062 63.100 0.056 0.000 0.780 10 P CB 0.243 31.986 31.700 0.073 0.000 0.758 11 A N 4.480 127.321 122.820 0.034 0.000 2.555 11 A HA 0.335 4.655 4.320 0.000 0.000 0.233 11 A C 0.790 178.370 177.584 -0.007 0.000 1.060 11 A CA 0.257 52.298 52.037 0.006 0.000 0.759 11 A CB -0.146 18.849 19.000 -0.008 0.000 0.995 11 A HN 0.558 nan 8.150 nan 0.000 0.506 12 A N 3.291 126.046 122.820 -0.109 0.000 2.666 12 A HA 0.496 4.816 4.320 0.000 0.000 0.312 12 A C 0.013 177.351 177.584 -0.409 0.000 1.471 12 A CA -0.352 51.451 52.037 -0.390 0.000 1.134 12 A CB -0.521 18.098 19.000 -0.635 0.000 1.129 12 A HN 0.575 nan 8.150 nan 0.000 0.539 13 I N 2.916 123.373 120.570 -0.189 0.000 2.269 13 I HA 0.537 4.707 4.170 0.000 0.000 0.293 13 I C 0.899 176.990 176.117 -0.044 0.000 1.106 13 I CA 0.645 61.891 61.300 -0.090 0.000 1.248 13 I CB -0.651 37.354 38.000 0.008 0.000 1.444 13 I HN 0.825 nan 8.210 nan 0.000 0.497 14 G N 8.382 117.107 108.800 -0.124 0.000 2.340 14 G HA2 0.057 4.017 3.960 0.000 0.000 0.282 14 G HA3 0.057 4.017 3.960 0.000 0.000 0.282 14 G C -2.795 172.076 174.900 -0.049 0.000 1.312 14 G CA -0.716 44.385 45.100 0.001 0.000 0.942 14 G HN 0.263 nan 8.290 nan 0.000 0.495 15 P HA 0.322 nan 4.420 nan 0.000 0.254 15 P C -0.771 176.623 177.300 0.158 0.000 1.631 15 P CA 0.515 63.666 63.100 0.085 0.000 0.861 15 P CB -0.882 30.872 31.700 0.090 0.000 1.663 16 Y N -2.889 117.415 120.300 0.007 0.000 2.655 16 Y HA 0.811 5.361 4.550 0.000 0.000 0.336 16 Y C -1.253 174.659 175.900 0.020 0.000 1.154 16 Y CA -2.138 55.970 58.100 0.013 0.000 1.055 16 Y CB 0.749 39.218 38.460 0.014 0.000 1.295 16 Y HN -0.124 nan 8.280 nan 0.000 0.465 17 A N 1.205 124.076 122.820 0.085 0.000 2.380 17 A HA 0.423 4.743 4.320 0.000 0.000 0.315 17 A C 0.147 177.829 177.584 0.163 0.000 1.101 17 A CA -0.976 51.068 52.037 0.013 0.000 0.771 17 A CB 1.670 20.695 19.000 0.042 0.000 1.287 17 A HN 0.963 nan 8.150 nan 0.000 0.436 18 Q N -0.061 119.803 119.800 0.106 0.000 2.181 18 Q HA 0.095 4.435 4.340 0.000 0.000 0.205 18 Q C 0.618 176.713 176.000 0.158 0.000 0.980 18 Q CA 1.610 57.509 55.803 0.161 0.000 0.862 18 Q CB -0.103 28.694 28.738 0.098 0.000 0.905 18 Q HN 0.930 nan 8.270 nan 0.000 0.429 19 A N -0.735 122.167 122.820 0.136 0.000 2.608 19 A HA 0.582 4.902 4.320 0.000 0.000 0.292 19 A C -1.619 176.055 177.584 0.149 0.000 1.066 19 A CA -0.676 51.452 52.037 0.152 0.000 0.676 19 A CB 1.650 20.727 19.000 0.128 0.000 1.277 19 A HN -0.055 nan 8.150 nan 0.000 0.413 20 V N 1.853 121.889 119.914 0.204 0.000 2.531 20 V HA 0.417 4.537 4.120 0.000 0.000 0.301 20 V C -0.375 175.878 176.094 0.264 0.000 1.034 20 V CA -0.671 61.750 62.300 0.202 0.000 0.865 20 V CB 1.972 33.904 31.823 0.183 0.000 0.995 20 V HN 0.802 nan 8.190 nan 0.000 0.424 21 K N 3.513 124.024 120.400 0.186 0.000 2.234 21 K HA 0.838 5.158 4.320 0.000 0.000 0.277 21 K C -0.410 176.309 176.600 0.199 0.000 1.038 21 K CA -0.209 56.184 56.287 0.176 0.000 0.888 21 K CB 1.839 34.401 32.500 0.103 0.000 1.091 21 K HN 0.851 nan 8.250 nan 0.000 0.467 22 A N 0.951 123.934 122.820 0.271 0.000 2.594 22 A HA 0.553 4.873 4.320 0.000 0.000 0.296 22 A C 0.214 177.984 177.584 0.311 0.000 1.061 22 A CA -0.175 52.017 52.037 0.259 0.000 0.689 22 A CB 1.230 20.381 19.000 0.252 0.000 1.280 22 A HN 0.719 nan 8.150 nan 0.000 0.406 23 G N 0.122 109.050 108.800 0.213 0.000 2.416 23 G HA2 0.166 4.126 3.960 0.000 0.000 0.301 23 G HA3 0.166 4.126 3.960 0.000 0.000 0.301 23 G C 1.794 176.801 174.900 0.178 0.000 0.985 23 G CA 2.053 47.279 45.100 0.209 0.000 0.934 23 G HN 2.961 nan 8.290 nan 0.000 0.513 24 G N -2.646 106.178 108.800 0.040 0.000 2.241 24 G HA2 -0.183 3.777 3.960 0.000 0.000 0.244 24 G HA3 -0.183 3.777 3.960 0.000 0.000 0.244 24 G C 0.346 175.015 174.900 -0.386 0.000 0.998 24 G CA 0.549 45.523 45.100 -0.209 0.000 0.621 24 G HN 1.144 nan 8.290 nan 0.000 0.519 25 F N -0.615 119.322 119.950 -0.022 0.000 2.572 25 F HA 0.793 5.320 4.527 0.000 0.000 0.342 25 F C 0.389 176.084 175.800 -0.175 0.000 1.064 25 F CA -0.771 57.120 58.000 -0.181 0.000 1.008 25 F CB 1.998 40.731 39.000 -0.445 0.000 1.303 25 F HN 0.187 nan 8.300 nan 0.000 0.492 26 V N 2.258 122.135 119.914 -0.061 0.000 2.444 26 V HA 0.532 4.652 4.120 0.000 0.000 0.294 26 V C -1.573 174.420 176.094 -0.167 0.000 1.022 26 V CA -0.692 61.602 62.300 -0.010 0.000 0.850 26 V CB 0.945 32.786 31.823 0.032 0.000 0.992 26 V HN 0.548 nan 8.190 nan 0.000 0.426 27 F N 5.886 125.908 119.950 0.120 0.000 2.385 27 F HA 0.581 5.109 4.527 0.000 0.000 0.360 27 F C 0.253 176.109 175.800 0.094 0.000 1.122 27 F CA -0.670 57.386 58.000 0.095 0.000 1.090 27 F CB 1.815 40.859 39.000 0.072 0.000 1.150 27 F HN 0.272 nan 8.300 nan 0.000 0.472 28 V N 2.895 122.933 119.914 0.207 0.000 2.439 28 V HA 0.278 4.398 4.120 0.000 0.000 0.282 28 V C 0.327 176.526 176.094 0.175 0.000 1.039 28 V CA -0.748 61.656 62.300 0.173 0.000 0.913 28 V CB 1.352 33.255 31.823 0.134 0.000 0.983 28 V HN 0.778 nan 8.190 nan 0.000 0.460 29 S N 2.827 118.627 115.700 0.167 0.000 2.576 29 S HA 0.287 4.757 4.470 0.000 0.000 0.272 29 S C 0.855 175.519 174.600 0.108 0.000 1.352 29 S CA 0.047 58.328 58.200 0.135 0.000 1.021 29 S CB 0.787 64.086 63.200 0.164 0.000 0.887 29 S HN 1.123 nan 8.310 nan 0.000 0.542 30 G N 2.044 110.885 108.800 0.068 0.000 2.299 30 G HA2 0.201 4.161 3.960 0.000 0.000 0.256 30 G HA3 0.201 4.161 3.960 0.000 0.000 0.256 30 G C -0.334 174.604 174.900 0.064 0.000 1.259 30 G CA -0.350 44.802 45.100 0.087 0.000 0.943 30 G HN 0.482 nan 8.290 nan 0.000 0.479 31 Q N 1.022 120.881 119.800 0.098 0.000 2.230 31 Q HA 0.417 4.757 4.340 0.000 0.000 0.253 31 Q C 0.435 176.480 176.000 0.076 0.000 0.919 31 Q CA -0.554 55.298 55.803 0.082 0.000 0.908 31 Q CB 2.303 31.092 28.738 0.085 0.000 1.245 31 Q HN 0.630 nan 8.270 nan 0.000 0.437 32 I N -1.381 119.221 120.570 0.054 0.000 3.067 32 I HA 0.520 4.690 4.170 0.000 0.000 0.312 32 I C -2.511 173.632 176.117 0.043 0.000 1.073 32 I CA -3.067 58.261 61.300 0.047 0.000 1.016 32 I CB 0.909 38.923 38.000 0.023 0.000 1.227 32 I HN 0.200 nan 8.210 nan 0.000 0.456 33 P HA 0.312 nan 4.420 nan 0.000 0.235 33 P C -0.738 176.580 177.300 0.029 0.000 1.720 33 P CA 0.501 63.622 63.100 0.035 0.000 1.003 33 P CB -0.338 31.384 31.700 0.038 0.000 1.968 34 L N 0.562 121.803 121.223 0.029 0.000 2.333 34 L HA 0.613 4.953 4.340 0.000 0.000 0.280 34 L C 0.707 177.592 176.870 0.026 0.000 1.004 34 L CA -1.144 53.713 54.840 0.029 0.000 0.820 34 L CB 1.813 43.894 42.059 0.036 0.000 1.247 34 L HN 0.077 nan 8.230 nan 0.000 0.416 35 A N 4.810 127.643 122.820 0.022 0.000 2.386 35 A HA 0.364 4.684 4.320 0.000 0.000 0.246 35 A C -1.748 175.848 177.584 0.021 0.000 1.089 35 A CA -0.950 51.098 52.037 0.018 0.000 0.790 35 A CB -0.054 18.956 19.000 0.016 0.000 1.042 35 A HN 0.624 nan 8.150 nan 0.000 0.497 36 P HA -0.182 nan 4.420 nan 0.000 0.216 36 P C 0.623 177.934 177.300 0.018 0.000 1.150 36 P CA 1.651 64.762 63.100 0.019 0.000 0.843 36 P CB -0.036 31.673 31.700 0.015 0.000 0.787 37 D N -2.040 118.370 120.400 0.016 0.000 2.392 37 D HA -0.062 4.578 4.640 0.000 0.000 0.228 37 D C 1.472 177.782 176.300 0.017 0.000 1.003 37 D CA 1.206 55.215 54.000 0.014 0.000 0.917 37 D CB -0.570 40.237 40.800 0.012 0.000 0.890 37 D HN 0.277 nan 8.370 nan 0.000 0.532 38 G N 0.885 109.697 108.800 0.021 0.000 2.234 38 G HA2 -0.316 3.644 3.960 0.000 0.000 0.235 38 G HA3 -0.316 3.644 3.960 0.000 0.000 0.235 38 G C 0.518 175.431 174.900 0.023 0.000 0.997 38 G CA 0.373 45.488 45.100 0.025 0.000 0.623 38 G HN 0.731 nan 8.290 nan 0.000 0.514 39 S N 0.092 115.804 115.700 0.019 0.000 2.589 39 S HA 0.635 5.105 4.470 0.000 0.000 0.265 39 S C 0.122 174.733 174.600 0.019 0.000 1.342 39 S CA -0.175 58.036 58.200 0.017 0.000 1.005 39 S CB 1.897 65.106 63.200 0.015 0.000 0.909 39 S HN 1.134 nan 8.310 nan 0.000 0.555 40 L N 2.263 123.496 121.223 0.017 0.000 2.275 40 L HA 0.480 4.820 4.340 0.000 0.000 0.288 40 L C -0.731 176.150 176.870 0.018 0.000 1.046 40 L CA -0.371 54.480 54.840 0.018 0.000 0.805 40 L CB 1.314 43.383 42.059 0.016 0.000 1.193 40 L HN 0.658 nan 8.230 nan 0.000 0.426 41 V N 5.550 125.476 119.914 0.020 0.000 2.408 41 V HA 0.279 4.399 4.120 0.000 0.000 0.267 41 V C 0.258 176.366 176.094 0.023 0.000 1.047 41 V CA -0.497 61.815 62.300 0.021 0.000 0.937 41 V CB 0.608 32.445 31.823 0.022 0.000 0.999 41 V HN 0.740 nan 8.190 nan 0.000 0.472 42 E N 2.976 123.189 120.200 0.021 0.000 2.222 42 E HA 0.816 5.166 4.350 0.000 0.000 0.272 42 E C 0.384 176.997 176.600 0.023 0.000 0.982 42 E CA -0.152 56.261 56.400 0.021 0.000 0.842 42 E CB 2.243 31.954 29.700 0.017 0.000 1.144 42 E HN 0.877 nan 8.360 nan 0.000 0.397 43 G N 1.520 110.335 108.800 0.024 0.000 2.350 43 G HA2 -0.032 3.928 3.960 0.000 0.000 0.276 43 G HA3 -0.032 3.928 3.960 0.000 0.000 0.276 43 G C -1.459 173.459 174.900 0.031 0.000 1.313 43 G CA -0.559 44.557 45.100 0.026 0.000 0.903 43 G HN 0.625 nan 8.290 nan 0.000 0.490 44 D N -0.355 120.064 120.400 0.033 0.000 2.398 44 D HA 0.323 4.963 4.640 0.000 0.000 0.247 44 D C 2.268 178.598 176.300 0.050 0.000 1.227 44 D CA 0.009 54.031 54.000 0.038 0.000 0.980 44 D CB 0.531 41.352 40.800 0.035 0.000 1.106 44 D HN 0.722 nan 8.370 nan 0.000 0.493 45 I N -0.841 119.766 120.570 0.062 0.000 2.113 45 I HA -0.376 3.794 4.170 0.000 0.000 0.242 45 I C 2.576 178.750 176.117 0.095 0.000 1.064 45 I CA 1.231 62.586 61.300 0.091 0.000 1.320 45 I CB -0.694 37.375 38.000 0.115 0.000 1.028 45 I HN 0.216 nan 8.210 nan 0.000 0.406 46 R N 1.000 121.541 120.500 0.070 0.000 2.119 46 R HA -0.142 4.198 4.340 0.000 0.000 0.246 46 R C 2.407 178.741 176.300 0.057 0.000 1.146 46 R CA 1.861 57.995 56.100 0.057 0.000 0.962 46 R CB -0.780 29.543 30.300 0.038 0.000 0.863 46 R HN 0.343 nan 8.270 nan 0.000 0.442 47 V N 1.072 121.016 119.914 0.050 0.000 2.379 47 V HA -0.223 3.897 4.120 0.000 0.000 0.245 47 V C 2.299 178.422 176.094 0.047 0.000 1.044 47 V CA 1.705 64.032 62.300 0.044 0.000 1.036 47 V CB -0.430 31.415 31.823 0.036 0.000 0.664 47 V HN 0.371 nan 8.190 nan 0.000 0.453 48 Q N -0.554 119.280 119.800 0.057 0.000 2.096 48 Q HA -0.135 4.205 4.340 0.000 0.000 0.197 48 Q C 2.374 178.421 176.000 0.079 0.000 0.964 48 Q CA 1.822 57.661 55.803 0.062 0.000 0.838 48 Q CB -0.396 28.381 28.738 0.065 0.000 0.906 48 Q HN 0.564 nan 8.270 nan 0.000 0.444 49 T N 1.367 115.991 114.554 0.116 0.000 2.720 49 T HA -0.228 4.122 4.350 0.000 0.000 0.268 49 T C 1.674 176.399 174.700 0.042 0.000 1.037 49 T CA 1.670 63.861 62.100 0.151 0.000 1.144 49 T CB -0.198 68.783 68.868 0.190 0.000 0.864 49 T HN 0.387 nan 8.240 nan 0.000 0.444 50 E N 0.516 120.734 120.200 0.030 0.000 2.085 50 E HA -0.229 4.121 4.350 0.000 0.000 0.194 50 E C 2.359 178.919 176.600 -0.067 0.000 0.994 50 E CA 1.138 57.533 56.400 -0.008 0.000 0.801 50 E CB -0.011 29.724 29.700 0.060 0.000 0.743 50 E HN 0.218 nan 8.360 nan 0.000 0.453 51 R N 0.479 120.968 120.500 -0.018 0.000 2.075 51 R HA -0.035 4.305 4.340 0.000 0.000 0.232 51 R C 0.833 177.108 176.300 -0.042 0.000 1.126 51 R CA 0.941 57.029 56.100 -0.021 0.000 0.963 51 R CB -0.564 29.741 30.300 0.009 0.000 0.858 51 R HN 0.007 nan 8.270 nan 0.000 0.435 55 N N 1.841 120.495 118.700 -0.077 0.000 2.058 55 N HA -0.025 4.715 4.740 0.000 0.000 0.191 55 N C 2.173 177.674 175.510 -0.015 0.000 1.037 55 N CA 1.124 54.161 53.050 -0.023 0.000 0.848 55 N CB -0.256 38.235 38.487 0.006 0.000 1.021 55 N HN 0.134 nan 8.380 nan 0.000 0.422 56 L N 1.262 122.467 121.223 -0.030 0.000 1.990 56 L HA -0.217 4.123 4.340 0.000 0.000 0.213 56 L C 2.509 179.368 176.870 -0.017 0.000 1.072 56 L CA 1.457 56.298 54.840 0.001 0.000 0.755 56 L CB -0.464 41.600 42.059 0.009 0.000 0.889 56 L HN 0.201 nan 8.230 nan 0.000 0.432 57 K N 0.132 120.489 120.400 -0.073 0.000 2.044 57 K HA -0.247 4.073 4.320 0.000 0.000 0.210 57 K C 2.132 178.723 176.600 -0.015 0.000 1.049 57 K CA 1.661 57.917 56.287 -0.051 0.000 0.927 57 K CB -0.196 32.272 32.500 -0.053 0.000 0.713 57 K HN 0.292 nan 8.250 nan 0.000 0.443 58 A N 0.434 123.247 122.820 -0.012 0.000 1.883 58 A HA -0.130 4.190 4.320 0.000 0.000 0.217 58 A C 2.265 179.858 177.584 0.015 0.000 1.186 58 A CA 1.891 53.930 52.037 0.003 0.000 0.624 58 A CB -0.703 18.300 19.000 0.005 0.000 0.822 58 A HN 0.196 nan 8.150 nan 0.000 0.444 59 V N -0.066 119.863 119.914 0.025 0.000 2.307 59 V HA -0.239 3.881 4.120 0.000 0.000 0.245 59 V C 2.563 178.682 176.094 0.041 0.000 1.045 59 V CA 1.876 64.201 62.300 0.041 0.000 1.024 59 V CB -0.840 31.019 31.823 0.060 0.000 0.651 59 V HN 0.550 nan 8.190 nan 0.000 0.449 60 L N -0.294 120.952 121.223 0.037 0.000 2.012 60 L HA -0.223 4.117 4.340 0.000 0.000 0.210 60 L C 2.627 179.512 176.870 0.025 0.000 1.073 60 L CA 1.836 56.698 54.840 0.037 0.000 0.748 60 L CB -0.586 41.496 42.059 0.038 0.000 0.891 60 L HN 0.380 nan 8.230 nan 0.000 0.431 61 E N -0.118 120.092 120.200 0.016 0.000 2.051 61 E HA -0.234 4.116 4.350 0.000 0.000 0.192 61 E C 2.283 178.891 176.600 0.014 0.000 0.991 61 E CA 1.139 57.545 56.400 0.010 0.000 0.799 61 E CB -0.228 29.475 29.700 0.005 0.000 0.748 61 E HN 0.501 nan 8.360 nan 0.000 0.449 62 A N 1.232 124.063 122.820 0.017 0.000 2.024 62 A HA -0.146 4.175 4.320 0.000 0.000 0.220 62 A C 2.264 179.861 177.584 0.023 0.000 1.164 62 A CA 1.638 53.686 52.037 0.019 0.000 0.643 62 A CB -0.484 18.529 19.000 0.022 0.000 0.806 62 A HN 0.291 nan 8.150 nan 0.000 0.451 63 A N -2.074 120.763 122.820 0.028 0.000 2.167 63 A HA 0.397 4.717 4.320 0.000 0.000 0.214 63 A C 1.830 179.428 177.584 0.022 0.000 1.151 63 A CA 1.269 53.326 52.037 0.033 0.000 0.735 63 A CB -0.756 18.270 19.000 0.044 0.000 0.802 63 A HN 1.894 nan 8.150 nan 0.000 0.467 64 G N -1.460 107.349 108.800 0.015 0.000 2.141 64 G HA2 -0.178 3.782 3.960 0.000 0.000 0.231 64 G HA3 -0.178 3.782 3.960 0.000 0.000 0.231 64 G C 0.393 175.295 174.900 0.002 0.000 0.984 64 G CA 0.791 45.895 45.100 0.007 0.000 0.660 64 G HN 1.061 nan 8.290 nan 0.000 0.525 65 S N -1.488 114.217 115.700 0.008 0.000 2.993 65 S HA 0.985 5.455 4.470 0.000 0.000 0.281 65 S C 0.446 175.051 174.600 0.009 0.000 1.033 65 S CA 0.698 58.902 58.200 0.006 0.000 0.950 65 S CB 1.699 64.906 63.200 0.012 0.000 1.349 65 S HN 1.936 nan 8.310 nan 0.000 0.652 66 G N -0.345 108.465 108.800 0.016 0.000 2.506 66 G HA2 0.417 4.377 3.960 0.000 0.000 0.292 66 G HA3 0.417 4.377 3.960 0.000 0.000 0.292 66 G C -0.161 174.754 174.900 0.026 0.000 1.425 66 G CA -0.609 44.497 45.100 0.010 0.000 0.788 66 G HN 0.612 nan 8.290 nan 0.000 0.490 67 L N 0.689 121.908 121.223 -0.007 0.000 2.083 67 L HA -0.064 4.276 4.340 0.000 0.000 0.209 67 L C 3.094 180.011 176.870 0.078 0.000 1.083 67 L CA 2.080 56.906 54.840 -0.023 0.000 0.752 67 L CB -0.184 41.738 42.059 -0.228 0.000 0.899 67 L HN 0.653 nan 8.230 nan 0.000 0.433 68 S N -0.877 114.845 115.700 0.036 0.000 2.507 68 S HA -0.073 4.397 4.470 0.000 0.000 0.235 68 S C 1.853 176.496 174.600 0.072 0.000 0.988 68 S CA 0.417 58.651 58.200 0.056 0.000 0.944 68 S CB -0.187 63.017 63.200 0.007 0.000 0.762 68 S HN 0.338 nan 8.310 nan 0.000 0.526 69 R N 0.791 121.334 120.500 0.073 0.000 2.334 69 R HA 0.336 4.676 4.340 0.000 0.000 0.216 69 R C -0.176 176.179 176.300 0.092 0.000 0.905 69 R CA -0.019 56.117 56.100 0.060 0.000 1.064 69 R CB -0.218 30.100 30.300 0.030 0.000 1.046 69 R HN 0.342 nan 8.270 nan 0.000 0.508 70 V N 2.679 122.685 119.914 0.153 0.000 2.479 70 V HA -0.035 4.085 4.120 0.000 0.000 0.281 70 V C 1.730 177.890 176.094 0.110 0.000 1.031 70 V CA 0.184 62.580 62.300 0.161 0.000 1.038 70 V CB 1.310 33.312 31.823 0.298 0.000 0.981 70 V HN 0.068 nan 8.190 nan 0.000 0.478 71 V N 1.658 121.621 119.914 0.081 0.000 3.431 71 V HA 0.290 4.410 4.120 0.000 0.000 0.253 71 V C 0.438 176.547 176.094 0.025 0.000 1.184 71 V CA 0.572 62.911 62.300 0.065 0.000 1.104 71 V CB -0.028 31.855 31.823 0.099 0.000 0.799 71 V HN 0.834 nan 8.190 nan 0.000 0.462 72 Q N 1.052 120.855 119.800 0.005 0.000 2.340 72 Q HA 0.564 4.904 4.340 0.000 0.000 0.276 72 Q C -1.422 174.571 176.000 -0.013 0.000 1.048 72 Q CA -0.001 55.792 55.803 -0.015 0.000 0.832 72 Q CB 2.654 31.379 28.738 -0.023 0.000 1.373 72 Q HN 0.595 nan 8.270 nan 0.000 0.409 73 T N -0.439 114.100 114.554 -0.024 0.000 2.909 73 T HA 0.623 4.973 4.350 0.000 0.000 0.299 73 T C -0.761 173.914 174.700 -0.041 0.000 1.073 73 T CA -0.607 61.497 62.100 0.007 0.000 0.999 73 T CB 1.855 70.754 68.868 0.052 0.000 1.098 73 T HN 0.381 nan 8.240 nan 0.000 0.477 74 T N 2.088 116.604 114.554 -0.062 0.000 2.791 74 T HA 0.505 4.855 4.350 0.000 0.000 0.288 74 T C -0.378 174.108 174.700 -0.357 0.000 0.999 74 T CA -0.544 61.402 62.100 -0.256 0.000 0.952 74 T CB 0.046 68.766 68.868 -0.247 0.000 0.938 74 T HN 0.910 nan 8.240 nan 0.000 0.444 75 C N 4.353 123.401 119.300 -0.420 0.000 2.264 75 C HA 0.608 5.069 4.460 0.000 0.000 0.324 75 C C -0.221 174.458 174.990 -0.518 0.000 1.267 75 C CA -1.198 57.615 59.018 -0.341 0.000 1.618 75 C CB -1.385 26.249 27.740 -0.177 0.000 2.278 75 C HN 0.813 nan 8.230 nan 0.000 0.499 76 F N 3.503 123.365 119.950 -0.147 0.000 2.411 76 F HA 0.648 5.175 4.527 0.000 0.000 0.352 76 F C 0.262 175.943 175.800 -0.198 0.000 1.123 76 F CA -0.536 57.380 58.000 -0.141 0.000 1.044 76 F CB 0.623 39.573 39.000 -0.082 0.000 1.135 76 F HN 0.281 nan 8.300 nan 0.000 0.461 77 L N 2.369 123.573 121.223 -0.031 0.000 2.330 77 L HA 0.605 4.945 4.340 0.000 0.000 0.271 77 L C 0.935 177.799 176.870 -0.010 0.000 1.013 77 L CA -0.796 53.994 54.840 -0.084 0.000 0.816 77 L CB 1.954 43.930 42.059 -0.139 0.000 1.287 77 L HN 0.776 nan 8.230 nan 0.000 0.435 78 A N 0.406 123.220 122.820 -0.010 0.000 1.975 78 A HA 0.010 4.330 4.320 0.000 0.000 0.215 78 A C 0.472 178.057 177.584 0.002 0.000 1.170 78 A CA 1.043 53.080 52.037 -0.001 0.000 0.656 78 A CB -0.100 18.899 19.000 -0.001 0.000 0.821 78 A HN 0.775 nan 8.150 nan 0.000 0.449 82 D N 0.898 121.357 120.400 0.099 0.000 2.378 82 D HA -0.032 4.608 4.640 0.000 0.000 0.227 82 D C 1.228 177.618 176.300 0.149 0.000 1.012 82 D CA 0.340 54.401 54.000 0.102 0.000 0.905 82 D CB -0.030 40.813 40.800 0.072 0.000 0.895 82 D HN 0.072 nan 8.370 nan 0.000 0.532 83 F N 2.099 122.086 119.950 0.061 0.000 2.065 83 F HA -0.136 4.392 4.527 0.000 0.000 0.298 83 F C -0.898 175.000 175.800 0.162 0.000 1.112 83 F CA 1.239 59.306 58.000 0.113 0.000 1.212 83 F CB -1.218 37.812 39.000 0.050 0.000 0.975 83 F HN 0.007 nan 8.300 nan 0.000 0.476 84 P HA -0.167 nan 4.420 nan 0.000 0.213 84 P C 1.792 179.025 177.300 -0.112 0.000 1.176 84 P CA 2.578 65.642 63.100 -0.060 0.000 0.919 84 P CB -0.638 31.095 31.700 0.055 0.000 0.791 85 G N -0.996 107.791 108.800 -0.021 0.000 2.476 85 G HA2 -0.314 3.647 3.960 0.000 0.000 0.218 85 G HA3 -0.314 3.647 3.960 0.000 0.000 0.218 85 G C 1.461 176.348 174.900 -0.022 0.000 1.164 85 G CA 0.759 45.857 45.100 -0.004 0.000 0.768 85 G HN 0.262 nan 8.290 nan 0.000 0.560 86 F N 1.789 121.650 119.950 -0.148 0.000 2.171 86 F HA -0.069 4.458 4.527 0.000 0.000 0.300 86 F C 2.287 177.969 175.800 -0.196 0.000 1.090 86 F CA 1.758 59.673 58.000 -0.142 0.000 1.293 86 F CB -0.173 38.732 39.000 -0.157 0.000 1.013 86 F HN 0.180 nan 8.300 nan 0.000 0.486 87 N N 0.655 118.997 118.700 -0.597 0.000 2.135 87 N HA -0.201 4.539 4.740 0.000 0.000 0.186 87 N C 1.906 177.232 175.510 -0.307 0.000 1.027 87 N CA 1.558 54.221 53.050 -0.644 0.000 0.849 87 N CB -0.387 37.644 38.487 -0.761 0.000 1.002 87 N HN 0.541 nan 8.380 nan 0.000 0.425 88 E N -0.462 119.613 120.200 -0.209 0.000 2.070 88 E HA -0.161 4.189 4.350 0.000 0.000 0.197 88 E C 1.566 178.125 176.600 -0.067 0.000 1.004 88 E CA 1.373 57.712 56.400 -0.101 0.000 0.805 88 E CB 0.051 29.712 29.700 -0.065 0.000 0.744 88 E HN 0.157 nan 8.360 nan 0.000 0.451 89 V N 0.147 120.015 119.914 -0.076 0.000 2.719 89 V HA -0.181 3.939 4.120 0.000 0.000 0.252 89 V C 1.891 178.022 176.094 0.061 0.000 1.065 89 V CA 1.574 63.879 62.300 0.009 0.000 1.086 89 V CB -0.558 31.280 31.823 0.025 0.000 0.700 89 V HN 0.395 nan 8.190 nan 0.000 0.467 90 Y N 1.610 121.753 120.300 -0.262 0.000 2.200 90 Y HA -0.144 4.407 4.550 0.000 0.000 0.290 90 Y C 2.413 178.353 175.900 0.066 0.000 1.137 90 Y CA 1.444 59.432 58.100 -0.186 0.000 1.163 90 Y CB -0.287 37.806 38.460 -0.611 0.000 0.988 90 Y HN 0.164 nan 8.280 nan 0.000 0.518 91 A N 0.665 123.569 122.820 0.139 0.000 1.972 91 A HA -0.199 4.121 4.320 0.000 0.000 0.219 91 A C 2.206 179.812 177.584 0.036 0.000 1.169 91 A CA 1.681 53.769 52.037 0.086 0.000 0.635 91 A CB -0.576 18.430 19.000 0.009 0.000 0.810 91 A HN 0.564 nan 8.150 nan 0.000 0.446 92 R N -1.907 118.570 120.500 -0.038 0.000 2.096 92 R HA -0.141 4.199 4.340 0.000 0.000 0.235 92 R C 1.543 177.595 176.300 -0.414 0.000 1.127 92 R CA 1.776 57.736 56.100 -0.233 0.000 0.968 92 R CB -0.381 29.692 30.300 -0.378 0.000 0.861 92 R HN 0.701 nan 8.270 nan 0.000 0.440 93 Y N -1.253 118.883 120.300 -0.274 0.000 2.510 93 Y HA 0.158 4.708 4.550 0.000 0.000 0.273 93 Y C 0.396 175.894 175.900 -0.671 0.000 1.119 93 Y CA -0.040 57.759 58.100 -0.502 0.000 1.286 93 Y CB 0.299 38.339 38.460 -0.700 0.000 1.061 93 Y HN -0.159 nan 8.280 nan 0.000 0.542 94 F N -0.703 119.247 119.950 -0.000 0.000 2.440 94 F HA 0.557 5.084 4.527 0.000 0.000 0.328 94 F C 0.370 176.312 175.800 0.237 0.000 1.070 94 F CA -0.671 57.383 58.000 0.089 0.000 1.011 94 F CB 1.536 40.573 39.000 0.061 0.000 1.226 94 F HN -0.419 nan 8.300 nan 0.000 0.491 95 T N 1.867 116.587 114.554 0.277 0.000 2.903 95 T HA 0.370 4.720 4.350 0.000 0.000 0.299 95 T C -2.834 171.604 174.700 -0.436 0.000 1.093 95 T CA -1.638 60.406 62.100 -0.094 0.000 1.002 95 T CB 2.186 71.016 68.868 -0.062 0.000 1.127 95 T HN 0.112 nan 8.240 nan 0.000 0.488 96 P HA 0.225 nan 4.420 nan 0.000 0.264 96 P C -2.403 174.752 177.300 -0.242 0.000 1.193 96 P CA -0.760 61.986 63.100 -0.591 0.000 0.763 96 P CB -0.411 31.023 31.700 -0.444 0.000 0.810 97 P HA 0.161 nan 4.420 nan 0.000 0.276 97 P C -0.783 176.478 177.300 -0.065 0.000 1.230 97 P CA -0.097 62.937 63.100 -0.111 0.000 0.776 97 P CB 0.307 31.995 31.700 -0.021 0.000 0.888 98 Y N 2.651 122.988 120.300 0.061 0.000 2.326 98 Y HA 0.242 4.792 4.550 0.000 0.000 0.333 98 Y C -1.297 174.618 175.900 0.024 0.000 1.240 98 Y CA -1.852 56.289 58.100 0.069 0.000 1.365 98 Y CB -0.365 38.143 38.460 0.081 0.000 1.289 98 Y HN 0.373 nan 8.280 nan 0.000 0.548 99 P HA 0.111 nan 4.420 nan 0.000 0.271 99 P C -1.151 176.166 177.300 0.029 0.000 1.233 99 P CA -0.367 62.748 63.100 0.026 0.000 0.789 99 P CB 0.505 32.118 31.700 -0.145 0.000 0.951 100 A N 1.791 124.618 122.820 0.011 0.000 2.388 100 A HA 0.480 4.800 4.320 0.000 0.000 0.257 100 A C 0.176 177.743 177.584 -0.028 0.000 1.095 100 A CA -0.039 51.999 52.037 0.001 0.000 0.791 100 A CB -0.092 18.908 19.000 -0.001 0.000 1.029 100 A HN 0.571 nan 8.150 nan 0.000 0.489 101 R N 0.967 121.442 120.500 -0.042 0.000 2.673 101 R HA 0.645 4.985 4.340 0.000 0.000 0.281 101 R C -1.227 175.020 176.300 -0.089 0.000 0.991 101 R CA -0.324 55.731 56.100 -0.074 0.000 0.896 101 R CB 1.937 32.173 30.300 -0.108 0.000 1.201 101 R HN 0.965 nan 8.270 nan 0.000 0.457 102 A N 2.328 125.075 122.820 -0.121 0.000 2.343 102 A HA 0.613 4.933 4.320 0.000 0.000 0.308 102 A C -1.167 176.293 177.584 -0.206 0.000 1.092 102 A CA -0.521 51.426 52.037 -0.149 0.000 0.751 102 A CB 2.001 20.909 19.000 -0.154 0.000 1.203 102 A HN 0.615 nan 8.150 nan 0.000 0.452 103 T N 1.965 116.409 114.554 -0.183 0.000 2.881 103 T HA 0.667 5.018 4.350 0.000 0.000 0.290 103 T C -0.495 174.096 174.700 -0.183 0.000 1.000 103 T CA -0.294 61.690 62.100 -0.194 0.000 0.978 103 T CB 1.287 70.109 68.868 -0.077 0.000 0.997 103 T HN 1.625 nan 8.240 nan 0.000 0.443 104 V N -0.219 119.588 119.914 -0.179 0.000 3.147 104 V HA 1.023 5.143 4.120 0.000 0.000 0.306 104 V C -0.969 175.107 176.094 -0.030 0.000 1.209 104 V CA -1.531 60.715 62.300 -0.090 0.000 1.023 104 V CB 1.679 33.477 31.823 -0.041 0.000 1.059 104 V HN 1.033 nan 8.190 nan 0.000 0.435 105 A N 2.188 125.002 122.820 -0.011 0.000 2.260 105 A HA 0.880 5.200 4.320 0.000 0.000 0.314 105 A C -0.013 177.593 177.584 0.035 0.000 1.257 105 A CA -0.069 51.973 52.037 0.009 0.000 0.871 105 A CB 0.911 19.905 19.000 -0.008 0.000 1.166 105 A HN 2.230 nan 8.150 nan 0.000 0.522 106 V N 1.363 121.310 119.914 0.055 0.000 3.302 106 V HA 0.514 4.634 4.120 0.000 0.000 0.316 106 V C 1.351 177.445 176.094 -0.001 0.000 1.111 106 V CA -0.182 62.138 62.300 0.033 0.000 1.029 106 V CB 1.254 33.089 31.823 0.020 0.000 1.170 106 V HN 0.960 nan 8.190 nan 0.000 0.452 107 K N 0.556 120.945 120.400 -0.018 0.000 2.062 107 K HA 0.376 4.697 4.320 0.000 0.000 0.205 107 K C 0.536 177.120 176.600 -0.027 0.000 1.051 107 K CA 1.395 57.669 56.287 -0.022 0.000 0.941 107 K CB -0.002 32.482 32.500 -0.026 0.000 0.719 107 K HN 1.183 nan 8.250 nan 0.000 0.440 108 A N 0.119 122.913 122.820 -0.043 0.000 2.605 108 A HA 0.551 4.871 4.320 0.000 0.000 0.294 108 A C -1.576 175.965 177.584 -0.072 0.000 1.062 108 A CA -0.915 51.094 52.037 -0.046 0.000 0.682 108 A CB 1.009 19.985 19.000 -0.041 0.000 1.278 108 A HN 0.143 nan 8.150 nan 0.000 0.410 109 L N 0.616 121.802 121.223 -0.062 0.000 2.286 109 L HA 0.568 4.908 4.340 0.000 0.000 0.265 109 L C -2.311 174.519 176.870 -0.067 0.000 1.012 109 L CA -2.429 52.362 54.840 -0.081 0.000 0.818 109 L CB 1.938 43.964 42.059 -0.054 0.000 1.337 109 L HN 0.423 nan 8.230 nan 0.000 0.438 110 P HA 0.099 nan 4.420 nan 0.000 0.263 110 P C -0.656 176.624 177.300 -0.033 0.000 1.195 110 P CA 0.159 63.223 63.100 -0.060 0.000 0.762 110 P CB 0.299 31.954 31.700 -0.073 0.000 0.799 111 R N 2.843 123.328 120.500 -0.025 0.000 3.651 111 R HA -0.205 4.135 4.340 0.000 0.000 0.292 111 R C 1.162 177.457 176.300 -0.009 0.000 1.161 111 R CA 0.433 56.525 56.100 -0.012 0.000 0.787 111 R CB -2.658 27.639 30.300 -0.004 0.000 1.249 111 R HN 0.906 nan 8.270 nan 0.000 0.476 112 G N -0.857 107.935 108.800 -0.014 0.000 2.205 112 G HA2 -0.394 3.566 3.960 0.000 0.000 0.269 112 G HA3 -0.394 3.566 3.960 0.000 0.000 0.269 112 G C 0.516 175.414 174.900 -0.003 0.000 0.977 112 G CA 0.312 45.407 45.100 -0.009 0.000 0.652 112 G HN 0.328 nan 8.290 nan 0.000 0.539 113 V N 0.989 120.901 119.914 -0.002 0.000 3.230 113 V HA 0.058 4.178 4.120 0.000 0.000 0.302 113 V C 1.962 178.061 176.094 0.008 0.000 1.158 113 V CA 1.559 63.863 62.300 0.008 0.000 1.279 113 V CB 0.834 32.662 31.823 0.009 0.000 0.983 113 V HN 0.670 nan 8.190 nan 0.000 0.506 114 R N 1.930 122.442 120.500 0.019 0.000 2.362 114 R HA 0.468 4.808 4.340 0.000 0.000 0.227 114 R C -0.181 176.124 176.300 0.008 0.000 0.905 114 R CA 0.058 56.167 56.100 0.015 0.000 1.067 114 R CB 0.487 30.802 30.300 0.025 0.000 1.078 114 R HN 0.413 nan 8.270 nan 0.000 0.516 115 V N 0.521 120.449 119.914 0.024 0.000 2.969 115 V HA 0.378 4.498 4.120 0.000 0.000 0.304 115 V C -2.020 174.115 176.094 0.067 0.000 1.192 115 V CA -0.713 61.599 62.300 0.019 0.000 0.962 115 V CB 2.424 34.281 31.823 0.057 0.000 1.045 115 V HN 0.304 nan 8.190 nan 0.000 0.428 116 E N 4.180 124.442 120.200 0.104 0.000 2.278 116 E HA 0.698 5.048 4.350 0.000 0.000 0.272 116 E C -2.128 174.616 176.600 0.241 0.000 0.890 116 E CA -0.531 55.964 56.400 0.158 0.000 0.770 116 E CB 2.364 32.142 29.700 0.130 0.000 1.212 116 E HN 0.605 nan 8.360 nan 0.000 0.415 117 V N 2.639 122.686 119.914 0.222 0.000 2.487 117 V HA 0.756 4.876 4.120 0.000 0.000 0.298 117 V C -0.295 175.925 176.094 0.211 0.000 1.028 117 V CA -0.588 61.854 62.300 0.237 0.000 0.860 117 V CB 1.354 33.366 31.823 0.314 0.000 0.991 117 V HN 0.766 nan 8.190 nan 0.000 0.427 118 A N 3.750 126.687 122.820 0.196 0.000 2.356 118 A HA 0.985 5.305 4.320 0.000 0.000 0.323 118 A C -0.278 177.391 177.584 0.142 0.000 1.119 118 A CA -0.304 51.839 52.037 0.176 0.000 0.790 118 A CB 1.621 20.746 19.000 0.208 0.000 1.273 118 A HN 1.597 nan 8.150 nan 0.000 0.452 119 C N -0.760 118.622 119.300 0.136 0.000 3.332 119 C HA 0.882 5.342 4.460 0.000 0.000 0.329 119 C C -1.207 173.826 174.990 0.073 0.000 1.434 119 C CA -0.664 58.416 59.018 0.103 0.000 1.314 119 C CB 0.800 28.618 27.740 0.131 0.000 1.664 119 C HN 0.883 nan 8.230 nan 0.000 0.457 120 V N 1.401 121.324 119.914 0.015 0.000 2.638 120 V HA 0.887 5.007 4.120 0.000 0.000 0.306 120 V C 0.340 176.420 176.094 -0.024 0.000 1.052 120 V CA 0.415 62.655 62.300 -0.099 0.000 0.885 120 V CB 1.312 33.008 31.823 -0.212 0.000 0.999 120 V HN 1.585 nan 8.190 nan 0.000 0.424 121 A N 4.193 127.005 122.820 -0.013 0.000 2.479 121 A HA 0.910 5.230 4.320 0.000 0.000 0.296 121 A C -1.013 176.620 177.584 0.082 0.000 1.121 121 A CA -0.778 51.298 52.037 0.065 0.000 0.743 121 A CB 1.367 20.404 19.000 0.062 0.000 1.323 121 A HN 0.759 nan 8.150 nan 0.000 0.415 122 L N 1.114 122.357 121.223 0.035 0.000 2.426 122 L HA 0.314 4.654 4.340 0.000 0.000 0.271 122 L C 1.717 178.530 176.870 -0.095 0.000 1.169 122 L CA 0.022 54.796 54.840 -0.110 0.000 0.836 122 L CB 1.261 43.248 42.059 -0.119 0.000 1.112 122 L HN 0.977 nan 8.230 nan 0.000 0.465 123 A N 2.062 124.792 122.820 -0.149 0.000 1.898 123 A HA -0.034 4.287 4.320 0.000 0.000 0.216 123 A C 0.644 178.193 177.584 -0.060 0.000 1.181 123 A CA 0.702 52.691 52.037 -0.079 0.000 0.620 123 A CB -0.124 18.829 19.000 -0.078 0.000 0.819 123 A HN 0.865 nan 8.150 nan 0.000 0.442 124 E N 0.000 120.152 120.200 -0.080 0.000 2.725 124 E HA 0.000 4.350 4.350 0.000 0.000 0.291 124 E CA 0.000 56.366 56.400 -0.056 0.000 0.976 124 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440