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 2cvl_1_A 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 0.000 176.641 176.600 0.068 0.000 1.382 2 E CA 0.000 56.435 56.400 0.059 0.000 0.976 2 E CB 0.000 29.733 29.700 0.054 0.000 0.812 3 A N 3.077 125.930 122.820 0.055 0.000 2.401 3 A HA 0.537 5.847 4.320 1.649 0.000 0.259 3 A C -0.261 177.355 177.584 0.054 0.000 1.103 3 A CA -0.365 51.707 52.037 0.058 0.000 0.789 3 A CB 0.837 19.861 19.000 0.040 0.000 1.035 3 A HN 0.302 nan 8.150 nan 0.000 0.491 4 V N 2.935 122.888 119.914 0.065 0.000 2.439 4 V HA 0.478 5.587 4.120 1.649 0.000 0.282 4 V C 0.253 176.374 176.094 0.046 0.000 1.039 4 V CA -0.382 61.952 62.300 0.056 0.000 0.913 4 V CB 1.216 33.081 31.823 0.069 0.000 0.983 4 V HN 0.906 nan 8.190 nan 0.000 0.460 5 K N 2.591 123.011 120.400 0.032 0.000 2.507 5 K HA 0.660 5.969 4.320 1.649 0.000 0.251 5 K C -1.105 175.508 176.600 0.021 0.000 0.943 5 K CA -0.282 56.019 56.287 0.022 0.000 0.794 5 K CB 2.088 34.593 32.500 0.009 0.000 1.188 5 K HN 0.777 nan 8.250 nan 0.000 0.428 6 T N 1.371 115.938 114.554 0.022 0.000 2.900 6 T HA 0.205 5.544 4.350 1.649 0.000 0.303 6 T C -0.453 174.257 174.700 0.017 0.000 1.142 6 T CA -0.608 61.503 62.100 0.020 0.000 1.007 6 T CB 1.170 70.053 68.868 0.024 0.000 1.156 6 T HN 0.688 nan 8.240 nan 0.000 0.490 7 D N 1.793 122.201 120.400 0.014 0.000 2.339 7 D HA 0.112 5.741 4.640 1.649 0.000 0.217 7 D C 1.408 177.717 176.300 0.015 0.000 1.050 7 D CA 0.050 54.057 54.000 0.012 0.000 0.856 7 D CB 0.084 40.889 40.800 0.009 0.000 0.922 7 D HN 0.398 nan 8.370 nan 0.000 0.518 8 R N 0.030 120.540 120.500 0.017 0.000 2.313 8 R HA 0.457 5.786 4.340 1.649 0.000 0.199 8 R C 0.048 176.361 176.300 0.022 0.000 0.958 8 R CA 0.254 56.365 56.100 0.018 0.000 1.047 8 R CB 0.351 30.661 30.300 0.017 0.000 0.955 8 R HN 0.205 nan 8.270 nan 0.000 0.481 9 A N 1.030 123.866 122.820 0.026 0.000 2.556 9 A HA 0.526 5.835 4.320 1.649 0.000 0.294 9 A C -2.714 174.892 177.584 0.037 0.000 1.091 9 A CA -1.945 50.112 52.037 0.033 0.000 0.704 9 A CB 1.314 20.339 19.000 0.042 0.000 1.300 9 A HN -0.163 nan 8.150 nan 0.000 0.406 10 P HA 0.208 nan 4.420 nan 0.000 0.260 10 P C 0.044 177.373 177.300 0.049 0.000 1.172 10 P CA 0.703 63.831 63.100 0.046 0.000 0.760 10 P CB 0.422 32.157 31.700 0.058 0.000 0.773 11 A N 4.132 126.968 122.820 0.028 0.000 2.498 11 A HA 0.412 5.722 4.320 1.649 0.000 0.239 11 A C 0.628 178.208 177.584 -0.007 0.000 1.068 11 A CA 0.048 52.088 52.037 0.004 0.000 0.766 11 A CB -0.204 18.789 19.000 -0.012 0.000 1.003 11 A HN 0.588 nan 8.150 nan 0.000 0.497 12 A N 2.464 125.238 122.820 -0.077 0.000 2.444 12 A HA 0.484 5.794 4.320 1.649 0.000 0.273 12 A C 0.010 177.391 177.584 -0.339 0.000 1.136 12 A CA 0.004 51.873 52.037 -0.280 0.000 0.799 12 A CB -0.495 18.180 19.000 -0.542 0.000 1.081 12 A HN 0.689 nan 8.150 nan 0.000 0.509 13 I N 3.423 123.869 120.570 -0.208 0.000 2.347 13 I HA 0.574 5.733 4.170 1.649 0.000 0.283 13 I C 0.787 176.861 176.117 -0.071 0.000 1.058 13 I CA 0.347 61.586 61.300 -0.102 0.000 1.202 13 I CB 0.615 38.625 38.000 0.018 0.000 1.386 13 I HN 0.958 nan 8.210 nan 0.000 0.475 14 G N 7.208 115.901 108.800 -0.178 0.000 2.359 14 G HA2 -0.001 4.949 3.960 1.649 0.000 0.303 14 G HA3 -0.001 4.949 3.960 1.649 0.000 0.303 14 G C -2.985 171.833 174.900 -0.136 0.000 1.293 14 G CA -0.861 44.215 45.100 -0.040 0.000 0.964 14 G HN 0.326 nan 8.290 nan 0.000 0.531 15 P HA 0.373 nan 4.420 nan 0.000 0.226 15 P C -1.130 176.254 177.300 0.139 0.000 1.783 15 P CA 0.314 63.438 63.100 0.040 0.000 0.980 15 P CB -1.060 30.677 31.700 0.060 0.000 1.967 16 Y N -1.740 118.564 120.300 0.007 0.000 2.624 16 Y HA 0.734 5.300 4.550 0.027 0.000 0.334 16 Y C -1.575 174.336 175.900 0.019 0.000 1.155 16 Y CA -1.892 56.215 58.100 0.012 0.000 1.046 16 Y CB 0.492 38.959 38.460 0.013 0.000 1.316 16 Y HN 0.133 nan 8.280 nan 0.000 0.457 17 A N 1.824 124.752 122.820 0.181 0.000 2.312 17 A HA 0.427 5.737 4.320 1.649 0.000 0.328 17 A C 0.407 178.130 177.584 0.232 0.000 1.158 17 A CA -0.826 51.274 52.037 0.105 0.000 0.821 17 A CB 1.317 20.370 19.000 0.088 0.000 1.170 17 A HN 0.979 nan 8.150 nan 0.000 0.490 18 Q N 0.018 119.913 119.800 0.159 0.000 2.152 18 Q HA 0.042 5.372 4.340 1.649 0.000 0.206 18 Q C 0.636 176.739 176.000 0.172 0.000 0.985 18 Q CA 1.680 57.595 55.803 0.187 0.000 0.863 18 Q CB -0.129 28.679 28.738 0.116 0.000 0.904 18 Q HN 0.911 nan 8.270 nan 0.000 0.422 19 A N -0.892 122.018 122.820 0.149 0.000 2.601 19 A HA 0.609 5.919 4.320 1.649 0.000 0.291 19 A C -1.624 176.055 177.584 0.158 0.000 1.075 19 A CA -0.685 51.448 52.037 0.159 0.000 0.671 19 A CB 1.665 20.744 19.000 0.132 0.000 1.277 19 A HN -0.055 nan 8.150 nan 0.000 0.417 20 V N 1.261 121.300 119.914 0.209 0.000 2.638 20 V HA 0.433 5.542 4.120 1.649 0.000 0.306 20 V C -0.544 175.712 176.094 0.269 0.000 1.052 20 V CA -0.693 61.732 62.300 0.208 0.000 0.885 20 V CB 2.050 33.987 31.823 0.190 0.000 0.999 20 V HN 0.825 nan 8.190 nan 0.000 0.424 21 K N 3.354 123.870 120.400 0.193 0.000 2.234 21 K HA 0.866 6.175 4.320 1.649 0.000 0.277 21 K C -0.437 176.288 176.600 0.208 0.000 1.038 21 K CA -0.252 56.144 56.287 0.181 0.000 0.888 21 K CB 1.874 34.437 32.500 0.105 0.000 1.091 21 K HN 0.887 nan 8.250 nan 0.000 0.467 22 A N 1.030 124.022 122.820 0.287 0.000 2.582 22 A HA 0.577 5.887 4.320 1.649 0.000 0.297 22 A C 0.299 178.090 177.584 0.344 0.000 1.059 22 A CA -0.187 52.014 52.037 0.274 0.000 0.705 22 A CB 1.136 20.286 19.000 0.251 0.000 1.279 22 A HN 0.749 nan 8.150 nan 0.000 0.404 23 G N 0.160 109.100 108.800 0.233 0.000 2.233 23 G HA2 0.189 5.138 3.960 1.649 0.000 0.270 23 G HA3 0.189 5.138 3.960 1.649 0.000 0.270 23 G C 1.793 176.807 174.900 0.189 0.000 1.011 23 G CA 1.748 46.993 45.100 0.242 0.000 0.762 23 G HN 3.013 nan 8.290 nan 0.000 0.511 24 G N -2.918 105.915 108.800 0.056 0.000 2.176 24 G HA2 -0.135 4.814 3.960 1.649 0.000 0.253 24 G HA3 -0.135 4.814 3.960 1.649 0.000 0.253 24 G C 0.241 174.900 174.900 -0.402 0.000 0.979 24 G CA 0.600 45.593 45.100 -0.178 0.000 0.641 24 G HN 1.250 nan 8.290 nan 0.000 0.530 25 F N -1.113 118.814 119.950 -0.039 0.000 2.618 25 F HA 0.756 6.272 4.527 1.647 0.000 0.332 25 F C 0.213 175.873 175.800 -0.233 0.000 1.061 25 F CA -1.220 56.648 58.000 -0.221 0.000 0.974 25 F CB 2.285 40.984 39.000 -0.502 0.000 1.310 25 F HN -0.017 nan 8.300 nan 0.000 0.491 26 V N 1.995 121.841 119.914 -0.115 0.000 2.483 26 V HA 0.357 5.466 4.120 1.649 0.000 0.297 26 V C -1.108 174.858 176.094 -0.213 0.000 1.027 26 V CA -0.845 61.422 62.300 -0.055 0.000 0.855 26 V CB 1.302 33.132 31.823 0.012 0.000 0.995 26 V HN 0.450 nan 8.190 nan 0.000 0.424 27 F N 3.893 123.914 119.950 0.117 0.000 2.385 27 F HA 0.578 6.087 4.527 1.635 0.000 0.360 27 F C 0.199 176.050 175.800 0.085 0.000 1.122 27 F CA -0.717 57.335 58.000 0.086 0.000 1.090 27 F CB 1.654 40.691 39.000 0.063 0.000 1.150 27 F HN 0.179 nan 8.300 nan 0.000 0.472 28 V N 2.995 123.029 119.914 0.200 0.000 2.398 28 V HA 0.323 5.433 4.120 1.649 0.000 0.286 28 V C 0.129 176.312 176.094 0.148 0.000 1.026 28 V CA -0.832 61.563 62.300 0.160 0.000 0.868 28 V CB 1.474 33.371 31.823 0.123 0.000 0.982 28 V HN 0.797 nan 8.190 nan 0.000 0.443 29 S N 2.803 118.583 115.700 0.133 0.000 2.584 29 S HA 0.330 5.789 4.470 1.649 0.000 0.270 29 S C 0.837 175.467 174.600 0.049 0.000 1.346 29 S CA 0.014 58.254 58.200 0.067 0.000 1.018 29 S CB 0.855 64.089 63.200 0.056 0.000 0.899 29 S HN 1.111 nan 8.310 nan 0.000 0.542 30 G N 1.568 110.363 108.800 -0.009 0.000 2.305 30 G HA2 0.262 5.212 3.960 1.649 0.000 0.243 30 G HA3 0.262 5.212 3.960 1.649 0.000 0.243 30 G C -0.439 174.476 174.900 0.025 0.000 1.288 30 G CA -0.342 44.774 45.100 0.027 0.000 0.901 30 G HN 0.469 nan 8.290 nan 0.000 0.516 31 Q N 0.591 120.435 119.800 0.073 0.000 2.309 31 Q HA 0.561 5.891 4.340 1.649 0.000 0.264 31 Q C 0.386 176.428 176.000 0.070 0.000 1.008 31 Q CA -0.529 55.316 55.803 0.070 0.000 0.853 31 Q CB 2.359 31.142 28.738 0.076 0.000 1.314 31 Q HN 0.715 nan 8.270 nan 0.000 0.448 32 I N -2.212 118.392 120.570 0.055 0.000 3.170 32 I HA 0.578 5.738 4.170 1.649 0.000 0.312 32 I C -2.208 173.938 176.117 0.049 0.000 1.085 32 I CA -3.167 58.164 61.300 0.051 0.000 0.999 32 I CB 1.989 40.009 38.000 0.033 0.000 1.233 32 I HN 0.180 nan 8.210 nan 0.000 0.467 33 P HA 0.248 nan 4.420 nan 0.000 0.246 33 P C -0.870 176.450 177.300 0.034 0.000 1.675 33 P CA 0.500 63.624 63.100 0.040 0.000 0.908 33 P CB -0.335 31.391 31.700 0.043 0.000 1.890 34 L N 0.036 121.280 121.223 0.035 0.000 2.325 34 L HA 0.641 5.971 4.340 1.649 0.000 0.278 34 L C 0.821 177.708 176.870 0.029 0.000 1.023 34 L CA -1.114 53.745 54.840 0.033 0.000 0.811 34 L CB 1.558 43.640 42.059 0.038 0.000 1.249 34 L HN 0.039 nan 8.230 nan 0.000 0.431 35 A N 3.670 126.506 122.820 0.026 0.000 2.272 35 A HA 0.483 5.792 4.320 1.649 0.000 0.275 35 A C -1.873 175.725 177.584 0.023 0.000 1.096 35 A CA -1.259 50.792 52.037 0.023 0.000 0.822 35 A CB 0.094 19.105 19.000 0.020 0.000 1.088 35 A HN 0.603 nan 8.150 nan 0.000 0.495 36 P HA -0.179 nan 4.420 nan 0.000 0.216 36 P C 0.392 177.703 177.300 0.018 0.000 1.150 36 P CA 1.868 64.981 63.100 0.021 0.000 0.843 36 P CB -0.025 31.686 31.700 0.018 0.000 0.787 37 D N -2.454 117.955 120.400 0.016 0.000 2.349 37 D HA 0.088 5.718 4.640 1.649 0.000 0.224 37 D C 1.378 177.687 176.300 0.015 0.000 1.029 37 D CA 0.799 54.807 54.000 0.013 0.000 0.879 37 D CB -0.856 39.950 40.800 0.012 0.000 0.906 37 D HN 0.240 nan 8.370 nan 0.000 0.528 38 G N -0.883 107.928 108.800 0.019 0.000 2.179 38 G HA2 -0.247 4.703 3.960 1.649 0.000 0.220 38 G HA3 -0.247 4.703 3.960 1.649 0.000 0.220 38 G C 0.333 175.245 174.900 0.020 0.000 0.990 38 G CA 0.055 45.167 45.100 0.020 0.000 0.646 38 G HN 0.387 nan 8.290 nan 0.000 0.517 39 S N 0.211 115.922 115.700 0.018 0.000 2.576 39 S HA 0.530 5.989 4.470 1.649 0.000 0.276 39 S C 0.163 174.775 174.600 0.020 0.000 1.339 39 S CA -0.205 58.005 58.200 0.018 0.000 1.039 39 S CB 1.733 64.943 63.200 0.016 0.000 0.902 39 S HN 0.784 nan 8.310 nan 0.000 0.516 40 L N 4.278 125.513 121.223 0.019 0.000 2.276 40 L HA 0.436 5.765 4.340 1.649 0.000 0.286 40 L C -0.788 176.095 176.870 0.021 0.000 1.061 40 L CA -0.064 54.789 54.840 0.021 0.000 0.807 40 L CB 0.914 42.984 42.059 0.019 0.000 1.177 40 L HN 0.412 nan 8.230 nan 0.000 0.429 41 V N 6.061 125.989 119.914 0.024 0.000 2.348 41 V HA 0.365 5.475 4.120 1.649 0.000 0.270 41 V C 0.329 176.439 176.094 0.027 0.000 1.037 41 V CA -0.502 61.814 62.300 0.025 0.000 0.872 41 V CB 0.755 32.595 31.823 0.028 0.000 1.002 41 V HN 0.854 nan 8.190 nan 0.000 0.464 42 E N 2.727 122.942 120.200 0.025 0.000 2.803 42 E HA 0.837 6.177 4.350 1.649 0.000 0.250 42 E C 0.534 177.150 176.600 0.028 0.000 1.102 42 E CA -0.055 56.360 56.400 0.025 0.000 1.017 42 E CB 1.396 31.109 29.700 0.021 0.000 1.346 42 E HN 0.902 nan 8.360 nan 0.000 0.532 43 G N 0.723 109.539 108.800 0.027 0.000 2.466 43 G HA2 -0.135 4.815 3.960 1.649 0.000 0.316 43 G HA3 -0.135 4.815 3.960 1.649 0.000 0.316 43 G C -1.149 173.771 174.900 0.033 0.000 1.270 43 G CA -0.328 44.788 45.100 0.028 0.000 0.982 43 G HN 0.675 nan 8.290 nan 0.000 0.506 44 D N -0.823 119.598 120.400 0.035 0.000 2.384 44 D HA 0.445 6.074 4.640 1.649 0.000 0.244 44 D C 1.696 178.028 176.300 0.054 0.000 1.251 44 D CA -0.083 53.942 54.000 0.041 0.000 0.961 44 D CB 0.509 41.331 40.800 0.037 0.000 1.116 44 D HN 0.803 nan 8.370 nan 0.000 0.484 45 I N -0.155 120.454 120.570 0.065 0.000 2.335 45 I HA -0.229 4.930 4.170 1.649 0.000 0.251 45 I C 2.133 178.311 176.117 0.102 0.000 1.129 45 I CA 1.492 62.849 61.300 0.095 0.000 1.402 45 I CB -0.238 37.830 38.000 0.113 0.000 1.069 45 I HN 0.372 nan 8.210 nan 0.000 0.424 46 R N -0.603 119.941 120.500 0.073 0.000 2.075 46 R HA -0.097 5.232 4.340 1.649 0.000 0.232 46 R C 2.220 178.558 176.300 0.062 0.000 1.126 46 R CA 1.731 57.869 56.100 0.063 0.000 0.963 46 R CB -0.560 29.766 30.300 0.043 0.000 0.858 46 R HN 0.301 nan 8.270 nan 0.000 0.435 47 V N 1.319 121.266 119.914 0.055 0.000 2.358 47 V HA -0.225 4.885 4.120 1.649 0.000 0.246 47 V C 2.272 178.397 176.094 0.052 0.000 1.047 47 V CA 1.673 64.003 62.300 0.049 0.000 1.035 47 V CB -0.488 31.358 31.823 0.040 0.000 0.658 47 V HN 0.360 nan 8.190 nan 0.000 0.452 48 Q N -0.319 119.517 119.800 0.061 0.000 2.119 48 Q HA -0.156 5.174 4.340 1.649 0.000 0.201 48 Q C 2.356 178.402 176.000 0.078 0.000 0.972 48 Q CA 1.921 57.763 55.803 0.064 0.000 0.847 48 Q CB -0.402 28.377 28.738 0.069 0.000 0.903 48 Q HN 0.601 nan 8.270 nan 0.000 0.433 49 T N 1.185 115.804 114.554 0.108 0.000 2.788 49 T HA -0.186 5.153 4.350 1.649 0.000 0.268 49 T C 1.657 176.359 174.700 0.004 0.000 1.044 49 T CA 1.366 63.543 62.100 0.129 0.000 1.139 49 T CB -0.146 68.829 68.868 0.179 0.000 0.867 49 T HN 0.381 nan 8.240 nan 0.000 0.454 50 E N 0.792 120.997 120.200 0.008 0.000 2.058 50 E HA -0.251 5.089 4.350 1.649 0.000 0.194 50 E C 2.408 178.963 176.600 -0.076 0.000 0.997 50 E CA 1.154 57.541 56.400 -0.022 0.000 0.801 50 E CB -0.017 29.729 29.700 0.076 0.000 0.746 50 E HN 0.118 nan 8.360 nan 0.000 0.450 51 R N 0.689 121.179 120.500 -0.016 0.000 2.081 51 R HA -0.039 5.291 4.340 1.649 0.000 0.235 51 R C 0.886 177.164 176.300 -0.037 0.000 1.131 51 R CA 0.850 56.943 56.100 -0.013 0.000 0.960 51 R CB -0.699 29.610 30.300 0.016 0.000 0.856 51 R HN 0.030 nan 8.270 nan 0.000 0.436 55 N N 1.685 120.357 118.700 -0.047 0.000 2.106 55 N HA 0.007 5.736 4.740 1.649 0.000 0.188 55 N C 2.138 177.652 175.510 0.006 0.000 1.029 55 N CA 1.011 54.060 53.050 -0.002 0.000 0.848 55 N CB -0.165 38.333 38.487 0.017 0.000 1.007 55 N HN 0.146 nan 8.380 nan 0.000 0.423 56 L N 1.174 122.389 121.223 -0.012 0.000 2.017 56 L HA -0.159 5.171 4.340 1.649 0.000 0.208 56 L C 2.490 179.365 176.870 0.009 0.000 1.073 56 L CA 1.257 56.107 54.840 0.016 0.000 0.745 56 L CB -0.420 41.651 42.059 0.020 0.000 0.894 56 L HN 0.197 nan 8.230 nan 0.000 0.432 57 K N 0.407 120.790 120.400 -0.029 0.000 2.032 57 K HA -0.236 5.073 4.320 1.649 0.000 0.209 57 K C 2.129 178.737 176.600 0.012 0.000 1.048 57 K CA 1.616 57.898 56.287 -0.008 0.000 0.927 57 K CB -0.143 32.361 32.500 0.006 0.000 0.712 57 K HN 0.276 nan 8.250 nan 0.000 0.441 58 A N 0.600 123.429 122.820 0.014 0.000 1.902 58 A HA -0.109 5.201 4.320 1.649 0.000 0.217 58 A C 2.253 179.854 177.584 0.029 0.000 1.181 58 A CA 1.725 53.774 52.037 0.021 0.000 0.623 58 A CB -0.607 18.405 19.000 0.021 0.000 0.818 58 A HN 0.199 nan 8.150 nan 0.000 0.443 59 V N -0.021 119.915 119.914 0.037 0.000 2.358 59 V HA -0.231 4.879 4.120 1.649 0.000 0.246 59 V C 2.558 178.681 176.094 0.049 0.000 1.047 59 V CA 1.830 64.160 62.300 0.050 0.000 1.035 59 V CB -0.768 31.096 31.823 0.067 0.000 0.658 59 V HN 0.556 nan 8.190 nan 0.000 0.452 60 L N -0.299 120.952 121.223 0.046 0.000 2.012 60 L HA -0.217 5.113 4.340 1.649 0.000 0.210 60 L C 2.621 179.510 176.870 0.032 0.000 1.073 60 L CA 1.818 56.684 54.840 0.044 0.000 0.748 60 L CB -0.592 41.496 42.059 0.048 0.000 0.891 60 L HN 0.386 nan 8.230 nan 0.000 0.431 61 E N -0.117 120.098 120.200 0.025 0.000 2.110 61 E HA -0.209 5.130 4.350 1.649 0.000 0.193 61 E C 2.273 178.885 176.600 0.019 0.000 0.988 61 E CA 1.061 57.472 56.400 0.018 0.000 0.804 61 E CB -0.168 29.540 29.700 0.013 0.000 0.745 61 E HN 0.506 nan 8.360 nan 0.000 0.458 62 A N 1.303 124.137 122.820 0.024 0.000 1.972 62 A HA -0.057 5.253 4.320 1.649 0.000 0.219 62 A C 2.251 179.851 177.584 0.028 0.000 1.169 62 A CA 1.474 53.526 52.037 0.025 0.000 0.635 62 A CB -0.332 18.686 19.000 0.030 0.000 0.810 62 A HN 0.262 nan 8.150 nan 0.000 0.446 63 A N -1.824 121.016 122.820 0.033 0.000 2.238 63 A HA 0.417 5.727 4.320 1.649 0.000 0.208 63 A C 1.722 179.321 177.584 0.025 0.000 1.177 63 A CA 1.135 53.194 52.037 0.037 0.000 0.804 63 A CB -0.908 18.121 19.000 0.048 0.000 0.823 63 A HN 1.857 nan 8.150 nan 0.000 0.482 64 G N -1.163 107.647 108.800 0.018 0.000 2.136 64 G HA2 -0.218 4.732 3.960 1.649 0.000 0.242 64 G HA3 -0.218 4.732 3.960 1.649 0.000 0.242 64 G C 0.435 175.337 174.900 0.004 0.000 0.989 64 G CA 0.825 45.930 45.100 0.009 0.000 0.682 64 G HN 1.053 nan 8.290 nan 0.000 0.522 65 S N -1.506 114.200 115.700 0.010 0.000 2.841 65 S HA 0.984 6.444 4.470 1.649 0.000 0.274 65 S C 0.471 175.079 174.600 0.013 0.000 1.044 65 S CA 0.704 58.909 58.200 0.008 0.000 0.952 65 S CB 1.730 64.937 63.200 0.012 0.000 1.331 65 S HN 1.958 nan 8.310 nan 0.000 0.610 66 G N -0.419 108.395 108.800 0.023 0.000 2.506 66 G HA2 0.384 5.334 3.960 1.649 0.000 0.292 66 G HA3 0.384 5.334 3.960 1.649 0.000 0.292 66 G C -0.080 174.852 174.900 0.053 0.000 1.425 66 G CA -0.615 44.500 45.100 0.025 0.000 0.788 66 G HN 0.620 nan 8.290 nan 0.000 0.490 67 L N 0.637 121.884 121.223 0.041 0.000 2.127 67 L HA -0.089 5.241 4.340 1.649 0.000 0.211 67 L C 3.037 180.028 176.870 0.201 0.000 1.089 67 L CA 2.045 56.938 54.840 0.088 0.000 0.757 67 L CB -0.257 41.726 42.059 -0.126 0.000 0.899 67 L HN 0.652 nan 8.230 nan 0.000 0.434 68 S N -0.853 114.906 115.700 0.097 0.000 2.555 68 S HA -0.041 5.419 4.470 1.649 0.000 0.230 68 S C 1.783 176.424 174.600 0.069 0.000 0.978 68 S CA 0.254 58.506 58.200 0.087 0.000 0.934 68 S CB -0.147 63.066 63.200 0.022 0.000 0.766 68 S HN 0.384 nan 8.310 nan 0.000 0.533 69 R N 0.812 121.354 120.500 0.070 0.000 2.334 69 R HA 0.308 5.638 4.340 1.649 0.000 0.216 69 R C -0.248 176.090 176.300 0.063 0.000 0.905 69 R CA -0.014 56.111 56.100 0.043 0.000 1.064 69 R CB 0.026 30.337 30.300 0.017 0.000 1.046 69 R HN 0.326 nan 8.270 nan 0.000 0.508 70 V N 2.510 122.489 119.914 0.109 0.000 2.521 70 V HA -0.035 5.075 4.120 1.649 0.000 0.286 70 V C 1.597 177.711 176.094 0.032 0.000 1.034 70 V CA 0.263 62.618 62.300 0.093 0.000 1.045 70 V CB 1.417 33.342 31.823 0.170 0.000 0.974 70 V HN 0.097 nan 8.190 nan 0.000 0.480 71 V N 1.384 121.321 119.914 0.038 0.000 3.635 71 V HA 0.371 5.481 4.120 1.649 0.000 0.266 71 V C 0.315 176.413 176.094 0.006 0.000 1.316 71 V CA 0.417 62.737 62.300 0.033 0.000 1.060 71 V CB 0.092 31.971 31.823 0.092 0.000 0.820 71 V HN 0.838 nan 8.190 nan 0.000 0.447 72 Q N 1.186 120.986 119.800 -0.001 0.000 2.352 72 Q HA 0.536 5.865 4.340 1.649 0.000 0.270 72 Q C -1.403 174.612 176.000 0.024 0.000 1.006 72 Q CA 0.095 55.898 55.803 -0.000 0.000 0.880 72 Q CB 2.647 31.379 28.738 -0.009 0.000 1.392 72 Q HN 0.610 nan 8.270 nan 0.000 0.401 73 T N -0.441 114.137 114.554 0.040 0.000 2.900 73 T HA 0.703 6.043 4.350 1.649 0.000 0.295 73 T C -0.708 174.019 174.700 0.044 0.000 1.044 73 T CA -0.584 61.573 62.100 0.095 0.000 0.995 73 T CB 1.947 70.944 68.868 0.215 0.000 1.072 73 T HN 0.370 nan 8.240 nan 0.000 0.473 74 T N 1.882 116.459 114.554 0.038 0.000 2.847 74 T HA 0.556 5.896 4.350 1.649 0.000 0.291 74 T C -0.526 174.066 174.700 -0.179 0.000 0.998 74 T CA -0.550 61.483 62.100 -0.112 0.000 0.967 74 T CB 0.128 68.969 68.868 -0.046 0.000 0.954 74 T HN 0.953 nan 8.240 nan 0.000 0.441 75 C N 3.699 122.785 119.300 -0.358 0.000 2.417 75 C HA 0.772 6.222 4.460 1.649 0.000 0.324 75 C C -0.578 174.031 174.990 -0.635 0.000 1.240 75 C CA -1.145 57.687 59.018 -0.311 0.000 1.632 75 C CB -0.493 27.171 27.740 -0.128 0.000 2.241 75 C HN 0.827 nan 8.230 nan 0.000 0.499 76 F N 2.524 122.389 119.950 -0.142 0.000 2.493 76 F HA 0.722 6.239 4.527 1.650 0.000 0.329 76 F C -0.010 175.675 175.800 -0.191 0.000 1.126 76 F CA -0.665 57.251 58.000 -0.140 0.000 0.937 76 F CB 0.832 39.782 39.000 -0.083 0.000 1.146 76 F HN 0.242 nan 8.300 nan 0.000 0.442 77 L N 2.252 123.456 121.223 -0.032 0.000 2.362 77 L HA 0.630 5.960 4.340 1.649 0.000 0.271 77 L C 0.768 177.634 176.870 -0.007 0.000 1.002 77 L CA -0.847 53.949 54.840 -0.073 0.000 0.818 77 L CB 2.129 44.110 42.059 -0.130 0.000 1.298 77 L HN 0.810 nan 8.230 nan 0.000 0.420 78 A N 0.567 123.387 122.820 -0.001 0.000 2.132 78 A HA 0.060 5.370 4.320 1.649 0.000 0.213 78 A C 0.386 177.974 177.584 0.006 0.000 1.154 78 A CA 0.836 52.877 52.037 0.006 0.000 0.753 78 A CB -0.115 18.889 19.000 0.007 0.000 0.826 78 A HN 0.764 nan 8.150 nan 0.000 0.469 82 D N 0.436 120.899 120.400 0.106 0.000 2.349 82 D HA 0.028 5.658 4.640 1.649 0.000 0.215 82 D C 1.254 177.655 176.300 0.169 0.000 1.016 82 D CA 0.152 54.219 54.000 0.113 0.000 0.870 82 D CB 0.011 40.865 40.800 0.090 0.000 0.917 82 D HN 0.059 nan 8.370 nan 0.000 0.524 83 F N 2.166 122.152 119.950 0.060 0.000 2.095 83 F HA -0.101 5.414 4.527 1.647 0.000 0.298 83 F C -0.996 174.893 175.800 0.148 0.000 1.104 83 F CA 1.059 59.124 58.000 0.108 0.000 1.232 83 F CB -1.120 37.903 39.000 0.039 0.000 0.987 83 F HN -0.005 nan 8.300 nan 0.000 0.475 84 P HA -0.135 nan 4.420 nan 0.000 0.215 84 P C 1.793 179.008 177.300 -0.142 0.000 1.157 84 P CA 2.418 65.450 63.100 -0.113 0.000 0.874 84 P CB -0.543 31.169 31.700 0.020 0.000 0.790 85 G N -1.164 107.614 108.800 -0.037 0.000 2.402 85 G HA2 -0.272 4.678 3.960 1.649 0.000 0.216 85 G HA3 -0.272 4.678 3.960 1.649 0.000 0.216 85 G C 1.431 176.321 174.900 -0.016 0.000 1.162 85 G CA 0.378 45.471 45.100 -0.012 0.000 0.777 85 G HN 0.241 nan 8.290 nan 0.000 0.539 86 F N 2.084 121.954 119.950 -0.132 0.000 2.095 86 F HA -0.137 5.377 4.527 1.646 0.000 0.298 86 F C 2.297 178.002 175.800 -0.159 0.000 1.104 86 F CA 1.883 59.821 58.000 -0.105 0.000 1.232 86 F CB -0.250 38.698 39.000 -0.087 0.000 0.987 86 F HN 0.212 nan 8.300 nan 0.000 0.475 87 N N 0.521 118.897 118.700 -0.540 0.000 2.166 87 N HA -0.231 5.498 4.740 1.649 0.000 0.186 87 N C 1.905 177.226 175.510 -0.314 0.000 1.019 87 N CA 1.658 54.325 53.050 -0.640 0.000 0.856 87 N CB -0.377 37.608 38.487 -0.836 0.000 0.993 87 N HN 0.599 nan 8.380 nan 0.000 0.426 88 E N -0.610 119.462 120.200 -0.214 0.000 2.047 88 E HA -0.114 5.225 4.350 1.649 0.000 0.191 88 E C 1.692 178.266 176.600 -0.042 0.000 0.987 88 E CA 1.077 57.419 56.400 -0.096 0.000 0.799 88 E CB 0.105 29.766 29.700 -0.065 0.000 0.752 88 E HN 0.176 nan 8.360 nan 0.000 0.449 89 V N 0.548 120.431 119.914 -0.051 0.000 2.427 89 V HA -0.240 4.870 4.120 1.649 0.000 0.248 89 V C 2.068 178.210 176.094 0.080 0.000 1.051 89 V CA 1.865 64.183 62.300 0.029 0.000 1.048 89 V CB -0.703 31.137 31.823 0.028 0.000 0.666 89 V HN 0.401 nan 8.190 nan 0.000 0.456 90 Y N 1.640 121.794 120.300 -0.244 0.000 2.165 90 Y HA -0.291 5.246 4.550 1.645 0.000 0.286 90 Y C 2.401 178.362 175.900 0.102 0.000 1.155 90 Y CA 1.815 59.803 58.100 -0.187 0.000 1.164 90 Y CB -0.362 37.753 38.460 -0.574 0.000 0.978 90 Y HN 0.173 nan 8.280 nan 0.000 0.513 91 A N 0.395 123.358 122.820 0.238 0.000 2.070 91 A HA -0.163 5.147 4.320 1.649 0.000 0.220 91 A C 2.157 179.835 177.584 0.157 0.000 1.159 91 A CA 1.495 53.669 52.037 0.230 0.000 0.656 91 A CB -0.550 18.510 19.000 0.100 0.000 0.800 91 A HN 0.581 nan 8.150 nan 0.000 0.453 92 R N -2.222 118.323 120.500 0.075 0.000 2.189 92 R HA -0.036 5.293 4.340 1.649 0.000 0.218 92 R C 0.983 177.124 176.300 -0.265 0.000 1.074 92 R CA 1.161 57.218 56.100 -0.072 0.000 0.991 92 R CB -0.214 30.023 30.300 -0.105 0.000 0.883 92 R HN 0.666 nan 8.270 nan 0.000 0.457 93 Y N -1.252 118.888 120.300 -0.267 0.000 2.478 93 Y HA 0.220 5.763 4.550 1.655 0.000 0.261 93 Y C 0.139 175.612 175.900 -0.711 0.000 1.127 93 Y CA -0.002 57.783 58.100 -0.524 0.000 1.288 93 Y CB 0.532 38.545 38.460 -0.746 0.000 1.084 93 Y HN -0.174 nan 8.280 nan 0.000 0.530 94 F N -1.335 118.630 119.950 0.025 0.000 2.561 94 F HA 0.564 6.077 4.527 1.644 0.000 0.321 94 F C 0.281 176.078 175.800 -0.006 0.000 1.065 94 F CA -1.037 56.974 58.000 0.019 0.000 0.934 94 F CB 2.083 41.146 39.000 0.106 0.000 1.215 94 F HN -0.455 nan 8.300 nan 0.000 0.471 95 T N 1.831 116.353 114.554 -0.052 0.000 2.903 95 T HA 0.516 5.856 4.350 1.649 0.000 0.299 95 T C -2.960 171.320 174.700 -0.700 0.000 1.093 95 T CA -2.403 59.496 62.100 -0.335 0.000 1.002 95 T CB 1.767 70.547 68.868 -0.148 0.000 1.127 95 T HN 0.139 nan 8.240 nan 0.000 0.488 96 P HA 0.192 nan 4.420 nan 0.000 0.264 96 P C -2.317 174.822 177.300 -0.268 0.000 1.183 96 P CA -0.629 62.130 63.100 -0.569 0.000 0.763 96 P CB -0.108 31.445 31.700 -0.245 0.000 0.807 97 P HA 0.172 nan 4.420 nan 0.000 0.285 97 P C -0.974 176.226 177.300 -0.167 0.000 1.259 97 P CA -0.184 62.833 63.100 -0.138 0.000 0.794 97 P CB 0.552 32.229 31.700 -0.038 0.000 0.940 98 Y N 2.497 122.805 120.300 0.013 0.000 2.300 98 Y HA 0.304 5.842 4.550 1.647 0.000 0.328 98 Y C -1.268 174.582 175.900 -0.084 0.000 1.270 98 Y CA -1.699 56.383 58.100 -0.030 0.000 1.352 98 Y CB -0.642 37.824 38.460 0.009 0.000 1.286 98 Y HN 0.346 nan 8.280 nan 0.000 0.536 99 P HA 0.243 nan 4.420 nan 0.000 0.274 99 P C -1.120 176.180 177.300 -0.000 0.000 1.246 99 P CA -0.506 62.551 63.100 -0.072 0.000 0.795 99 P CB 0.564 32.118 31.700 -0.243 0.000 1.006 100 A N 1.737 124.557 122.820 0.000 0.000 2.351 100 A HA 0.529 5.839 4.320 1.649 0.000 0.257 100 A C 0.185 177.766 177.584 -0.005 0.000 1.087 100 A CA 0.019 52.058 52.037 0.004 0.000 0.798 100 A CB -0.038 18.963 19.000 0.001 0.000 1.033 100 A HN 0.603 nan 8.150 nan 0.000 0.488 101 R N 0.288 120.778 120.500 -0.016 0.000 2.668 101 R HA 0.635 5.964 4.340 1.649 0.000 0.272 101 R C -1.414 174.849 176.300 -0.061 0.000 1.019 101 R CA -0.250 55.832 56.100 -0.030 0.000 0.894 101 R CB 1.956 32.230 30.300 -0.043 0.000 1.228 101 R HN 1.080 nan 8.270 nan 0.000 0.460 102 A N 1.976 124.741 122.820 -0.091 0.000 2.374 102 A HA 0.669 5.978 4.320 1.649 0.000 0.305 102 A C -1.236 176.222 177.584 -0.211 0.000 1.053 102 A CA -0.539 51.415 52.037 -0.139 0.000 0.726 102 A CB 2.103 21.020 19.000 -0.138 0.000 1.229 102 A HN 0.604 nan 8.150 nan 0.000 0.431 103 T N 1.627 116.045 114.554 -0.226 0.000 2.886 103 T HA 0.687 6.026 4.350 1.649 0.000 0.292 103 T C -0.402 174.125 174.700 -0.288 0.000 1.012 103 T CA -0.305 61.627 62.100 -0.279 0.000 0.982 103 T CB 1.408 70.159 68.868 -0.194 0.000 1.018 103 T HN 1.683 nan 8.240 nan 0.000 0.451 104 V N -0.565 119.166 119.914 -0.304 0.000 3.159 104 V HA 1.051 6.160 4.120 1.649 0.000 0.308 104 V C -1.047 174.985 176.094 -0.104 0.000 1.190 104 V CA -1.465 60.726 62.300 -0.182 0.000 1.037 104 V CB 1.646 33.401 31.823 -0.115 0.000 1.060 104 V HN 1.108 nan 8.190 nan 0.000 0.437 105 A N 1.828 124.615 122.820 -0.055 0.000 2.318 105 A HA 0.945 6.255 4.320 1.649 0.000 0.324 105 A C -0.266 177.331 177.584 0.022 0.000 1.170 105 A CA -0.181 51.845 52.037 -0.019 0.000 0.810 105 A CB 1.350 20.327 19.000 -0.039 0.000 1.198 105 A HN 2.247 nan 8.150 nan 0.000 0.484 106 V N 0.649 120.588 119.914 0.041 0.000 3.019 106 V HA 0.512 5.621 4.120 1.649 0.000 0.317 106 V C 0.949 177.048 176.094 0.008 0.000 1.094 106 V CA -0.832 61.487 62.300 0.031 0.000 1.000 106 V CB 1.523 33.368 31.823 0.037 0.000 1.060 106 V HN 0.906 nan 8.190 nan 0.000 0.443 107 K N 1.152 121.551 120.400 -0.001 0.000 2.063 107 K HA 0.262 5.571 4.320 1.649 0.000 0.208 107 K C 0.658 177.254 176.600 -0.007 0.000 1.048 107 K CA 1.922 58.206 56.287 -0.005 0.000 0.928 107 K CB -0.030 32.465 32.500 -0.008 0.000 0.713 107 K HN 1.056 nan 8.250 nan 0.000 0.442 108 A N 0.176 122.989 122.820 -0.013 0.000 2.605 108 A HA 0.583 5.893 4.320 1.649 0.000 0.294 108 A C -1.491 176.076 177.584 -0.028 0.000 1.062 108 A CA -0.820 51.208 52.037 -0.015 0.000 0.682 108 A CB 1.055 20.046 19.000 -0.014 0.000 1.278 108 A HN 0.052 nan 8.150 nan 0.000 0.410 109 L N 0.806 122.015 121.223 -0.025 0.000 2.286 109 L HA 0.573 5.902 4.340 1.649 0.000 0.265 109 L C -2.251 174.600 176.870 -0.031 0.000 1.012 109 L CA -2.456 52.360 54.840 -0.039 0.000 0.818 109 L CB 2.028 44.071 42.059 -0.026 0.000 1.337 109 L HN 0.445 nan 8.230 nan 0.000 0.438 110 P HA 0.040 nan 4.420 nan 0.000 0.264 110 P C -0.553 176.742 177.300 -0.008 0.000 1.183 110 P CA 0.196 63.282 63.100 -0.024 0.000 0.763 110 P CB 0.267 31.951 31.700 -0.028 0.000 0.807 111 R N 2.218 122.716 120.500 -0.004 0.000 3.741 111 R HA -0.238 5.092 4.340 1.649 0.000 0.292 111 R C 1.113 177.416 176.300 0.005 0.000 1.176 111 R CA 0.611 56.712 56.100 0.003 0.000 0.794 111 R CB -2.766 27.539 30.300 0.009 0.000 1.213 111 R HN 0.925 nan 8.270 nan 0.000 0.494 112 G N -0.273 108.528 108.800 0.001 0.000 2.203 112 G HA2 -0.353 4.597 3.960 1.649 0.000 0.263 112 G HA3 -0.353 4.597 3.960 1.649 0.000 0.263 112 G C 0.415 175.321 174.900 0.009 0.000 1.012 112 G CA 0.316 45.418 45.100 0.004 0.000 0.749 112 G HN 0.832 nan 8.290 nan 0.000 0.512 113 V N -2.966 116.954 119.914 0.010 0.000 3.139 113 V HA 0.462 5.571 4.120 1.649 0.000 0.307 113 V C 1.563 177.669 176.094 0.020 0.000 1.095 113 V CA 0.627 62.939 62.300 0.019 0.000 1.160 113 V CB 0.725 32.561 31.823 0.022 0.000 1.003 113 V HN 0.285 nan 8.190 nan 0.000 0.489 114 R N 1.572 122.090 120.500 0.031 0.000 2.210 114 R HA 0.449 5.778 4.340 1.649 0.000 0.203 114 R C 0.129 176.442 176.300 0.021 0.000 1.010 114 R CA 0.834 56.952 56.100 0.030 0.000 1.008 114 R CB 0.770 31.098 30.300 0.046 0.000 0.923 114 R HN 0.651 nan 8.270 nan 0.000 0.469 115 V N 0.084 120.019 119.914 0.035 0.000 3.120 115 V HA 0.346 5.455 4.120 1.649 0.000 0.303 115 V C -2.014 174.121 176.094 0.069 0.000 1.238 115 V CA -0.785 61.529 62.300 0.023 0.000 1.008 115 V CB 2.420 34.270 31.823 0.045 0.000 1.064 115 V HN 0.122 nan 8.190 nan 0.000 0.434 116 E N 3.259 123.519 120.200 0.099 0.000 2.290 116 E HA 0.748 6.087 4.350 1.649 0.000 0.274 116 E C -2.238 174.506 176.600 0.240 0.000 0.889 116 E CA -0.535 55.954 56.400 0.148 0.000 0.760 116 E CB 2.460 32.222 29.700 0.103 0.000 1.206 116 E HN 0.607 nan 8.360 nan 0.000 0.419 117 V N 2.294 122.344 119.914 0.227 0.000 2.686 117 V HA 0.794 5.904 4.120 1.649 0.000 0.306 117 V C -0.498 175.725 176.094 0.215 0.000 1.065 117 V CA -0.545 61.909 62.300 0.257 0.000 0.894 117 V CB 1.458 33.476 31.823 0.324 0.000 1.004 117 V HN 0.806 nan 8.190 nan 0.000 0.424 118 A N 3.202 126.153 122.820 0.218 0.000 2.350 118 A HA 1.030 6.339 4.320 1.649 0.000 0.318 118 A C -0.305 177.377 177.584 0.162 0.000 1.132 118 A CA -0.179 51.964 52.037 0.176 0.000 0.811 118 A CB 1.797 20.905 19.000 0.181 0.000 1.313 118 A HN 1.833 nan 8.150 nan 0.000 0.454 119 C N -1.442 117.943 119.300 0.141 0.000 3.320 119 C HA 0.862 6.312 4.460 1.649 0.000 0.335 119 C C -1.312 173.726 174.990 0.080 0.000 1.430 119 C CA -0.641 58.447 59.018 0.116 0.000 1.271 119 C CB 0.727 28.549 27.740 0.136 0.000 1.609 119 C HN 0.954 nan 8.230 nan 0.000 0.457 120 V N 1.137 121.066 119.914 0.025 0.000 2.760 120 V HA 0.913 6.023 4.120 1.649 0.000 0.309 120 V C 0.295 176.376 176.094 -0.023 0.000 1.077 120 V CA 0.481 62.729 62.300 -0.087 0.000 0.910 120 V CB 1.421 33.133 31.823 -0.186 0.000 1.008 120 V HN 1.662 nan 8.190 nan 0.000 0.424 121 A N 3.897 126.710 122.820 -0.010 0.000 2.532 121 A HA 0.925 6.235 4.320 1.649 0.000 0.290 121 A C -1.216 176.425 177.584 0.095 0.000 1.143 121 A CA -0.751 51.324 52.037 0.065 0.000 0.728 121 A CB 1.399 20.429 19.000 0.050 0.000 1.317 121 A HN 0.744 nan 8.150 nan 0.000 0.414 122 L N 0.757 121.991 121.223 0.018 0.000 2.371 122 L HA 0.411 5.740 4.340 1.649 0.000 0.272 122 L C 1.454 178.252 176.870 -0.121 0.000 1.124 122 L CA -0.075 54.668 54.840 -0.162 0.000 0.816 122 L CB 1.478 43.435 42.059 -0.170 0.000 1.129 122 L HN 0.911 nan 8.230 nan 0.000 0.448 123 A N 2.397 125.115 122.820 -0.170 0.000 2.259 123 A HA 0.105 5.415 4.320 1.649 0.000 0.208 123 A C 0.520 178.059 177.584 -0.075 0.000 1.201 123 A CA 0.121 52.106 52.037 -0.088 0.000 0.824 123 A CB -0.523 18.433 19.000 -0.072 0.000 0.838 123 A HN 0.910 nan 8.150 nan 0.000 0.485 124 E N 0.000 120.144 120.200 -0.093 0.000 2.725 124 E HA 0.000 5.340 4.350 1.649 0.000 0.291 124 E CA 0.000 56.359 56.400 -0.069 0.000 0.976 124 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440