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 2qaz_1_A DATA FIRST_RESID 8 DATA SEQUENCE EDLMQYEAMA QDALRGVVKA ALKKAAAPGG LPEPHHLYIT FKTKAAGVSG DATA SEQUENCE PQDLLSKYPD EMTIVLQHQY WDLAPGETFF SVTLKFGGQP KRLSVPYAAL DATA SEQUENCE TRFYDPSVQF ALQFSA 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.613 176.600 0.022 0.000 1.382 8 E CA 0.000 56.410 56.400 0.017 0.000 0.976 8 E CB 0.000 29.706 29.700 0.011 0.000 0.812 9 D N 1.375 121.789 120.400 0.025 0.000 2.412 9 D HA 0.229 4.869 4.640 -0.001 0.000 0.224 9 D C 0.302 176.594 176.300 -0.013 0.000 1.093 9 D CA -0.285 53.732 54.000 0.027 0.000 0.850 9 D CB 0.835 41.674 40.800 0.066 0.000 1.046 9 D HN 0.247 nan 8.370 nan 0.000 0.507 10 L N 3.526 124.737 121.223 -0.021 0.000 2.362 10 L HA 0.039 4.379 4.340 -0.001 0.000 0.219 10 L C 1.958 178.772 176.870 -0.094 0.000 1.134 10 L CA 0.820 55.635 54.840 -0.042 0.000 0.807 10 L CB -0.561 41.482 42.059 -0.027 0.000 0.927 10 L HN 0.563 nan 8.230 nan 0.000 0.447 11 M N -0.689 118.819 119.600 -0.154 0.000 2.388 11 M HA -0.017 4.463 4.480 -0.001 0.000 0.265 11 M C 0.636 176.698 176.300 -0.398 0.000 1.088 11 M CA 0.741 55.834 55.300 -0.346 0.000 1.134 11 M CB -0.210 32.035 32.600 -0.592 0.000 1.384 11 M HN 0.252 nan 8.290 nan 0.000 0.447 12 Q N -1.425 118.233 119.800 -0.237 0.000 2.459 12 Q HA -0.274 4.066 4.340 -0.001 0.000 0.322 12 Q C 0.054 175.978 176.000 -0.127 0.000 1.427 12 Q CA 0.512 56.238 55.803 -0.128 0.000 0.861 12 Q CB -2.271 26.415 28.738 -0.086 0.000 1.137 12 Q HN 0.597 nan 8.270 nan 0.000 0.394 13 Y N 0.071 120.381 120.300 0.016 0.000 2.200 13 Y HA -0.212 4.338 4.550 0.000 0.000 0.290 13 Y C 2.269 178.182 175.900 0.022 0.000 1.137 13 Y CA 1.173 59.284 58.100 0.018 0.000 1.163 13 Y CB 0.226 38.694 38.460 0.015 0.000 0.988 13 Y HN 0.294 nan 8.280 nan 0.000 0.518 14 E N 0.115 120.416 120.200 0.169 0.000 2.130 14 E HA -0.246 4.103 4.350 -0.001 0.000 0.196 14 E C 2.320 178.971 176.600 0.085 0.000 0.998 14 E CA 1.231 57.694 56.400 0.105 0.000 0.806 14 E CB -0.507 29.236 29.700 0.071 0.000 0.738 14 E HN 0.512 nan 8.360 nan 0.000 0.459 15 A N 0.718 123.578 122.820 0.066 0.000 1.930 15 A HA -0.054 4.266 4.320 -0.001 0.000 0.215 15 A C 2.261 179.885 177.584 0.067 0.000 1.176 15 A CA 1.091 53.162 52.037 0.057 0.000 0.632 15 A CB -0.365 18.654 19.000 0.031 0.000 0.819 15 A HN 0.139 nan 8.150 nan 0.000 0.445 16 M N -0.437 119.200 119.600 0.062 0.000 2.175 16 M HA -0.073 4.407 4.480 -0.001 0.000 0.264 16 M C 2.485 178.845 176.300 0.100 0.000 1.063 16 M CA 1.250 56.591 55.300 0.068 0.000 1.119 16 M CB -0.403 32.231 32.600 0.056 0.000 1.377 16 M HN 0.457 nan 8.290 nan 0.000 0.415 17 A N 0.085 122.979 122.820 0.122 0.000 1.902 17 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 17 A C 2.043 179.697 177.584 0.117 0.000 1.181 17 A CA 1.818 53.924 52.037 0.114 0.000 0.623 17 A CB -0.787 18.278 19.000 0.108 0.000 0.818 17 A HN 0.571 nan 8.150 nan 0.000 0.443 18 Q N -0.579 119.293 119.800 0.121 0.000 2.050 18 Q HA -0.258 4.082 4.340 -0.001 0.000 0.202 18 Q C 1.770 177.914 176.000 0.239 0.000 0.980 18 Q CA 2.026 57.927 55.803 0.163 0.000 0.840 18 Q CB -0.230 28.587 28.738 0.130 0.000 0.898 18 Q HN 0.636 nan 8.270 nan 0.000 0.424 19 D N -0.494 120.003 120.400 0.161 0.000 2.117 19 D HA -0.111 4.529 4.640 -0.001 0.000 0.198 19 D C 1.712 178.056 176.300 0.072 0.000 0.982 19 D CA 1.450 55.521 54.000 0.118 0.000 0.828 19 D CB -0.134 40.710 40.800 0.073 0.000 0.967 19 D HN 0.391 nan 8.370 nan 0.000 0.464 20 A N 0.157 123.022 122.820 0.075 0.000 1.933 20 A HA -0.091 4.229 4.320 -0.001 0.000 0.218 20 A C 2.294 179.905 177.584 0.045 0.000 1.175 20 A CA 0.884 52.947 52.037 0.044 0.000 0.628 20 A CB -0.875 18.156 19.000 0.052 0.000 0.814 20 A HN 0.376 nan 8.150 nan 0.000 0.444 21 L N -0.890 120.407 121.223 0.124 0.000 2.450 21 L HA -0.153 4.186 4.340 -0.001 0.000 0.224 21 L C 2.528 179.501 176.870 0.170 0.000 1.149 21 L CA 0.631 55.575 54.840 0.173 0.000 0.816 21 L CB -0.401 41.807 42.059 0.249 0.000 0.932 21 L HN 0.385 nan 8.230 nan 0.000 0.449 22 R N -0.141 120.362 120.500 0.005 0.000 2.200 22 R HA -0.130 4.209 4.340 -0.001 0.000 0.234 22 R C 2.241 178.355 176.300 -0.311 0.000 1.127 22 R CA 1.063 56.937 56.100 -0.376 0.000 0.989 22 R CB -0.497 29.534 30.300 -0.447 0.000 0.869 22 R HN 0.425 nan 8.270 nan 0.000 0.459 23 G N -0.156 108.512 108.800 -0.219 0.000 2.598 23 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.215 23 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.215 23 G C 1.299 176.035 174.900 -0.274 0.000 1.131 23 G CA 0.176 45.108 45.100 -0.280 0.000 0.785 23 G HN 0.122 nan 8.290 nan 0.000 0.539 24 V N 0.488 120.275 119.914 -0.211 0.000 2.379 24 V HA -0.144 3.976 4.120 -0.001 0.000 0.245 24 V C 2.947 178.784 176.094 -0.428 0.000 1.044 24 V CA 1.269 63.424 62.300 -0.242 0.000 1.036 24 V CB -0.134 31.618 31.823 -0.118 0.000 0.664 24 V HN 0.256 nan 8.190 nan 0.000 0.453 25 V N 0.127 119.718 119.914 -0.538 0.000 2.287 25 V HA -0.308 3.812 4.120 -0.001 0.000 0.248 25 V C 2.475 178.323 176.094 -0.411 0.000 1.053 25 V CA 2.328 64.273 62.300 -0.591 0.000 1.027 25 V CB -0.749 30.866 31.823 -0.346 0.000 0.646 25 V HN 0.528 nan 8.190 nan 0.000 0.447 26 K N 0.324 120.390 120.400 -0.557 0.000 2.032 26 K HA -0.214 4.106 4.320 -0.001 0.000 0.209 26 K C 2.197 178.610 176.600 -0.312 0.000 1.048 26 K CA 1.813 57.736 56.287 -0.606 0.000 0.927 26 K CB -0.330 31.602 32.500 -0.947 0.000 0.712 26 K HN 0.439 nan 8.250 nan 0.000 0.441 27 A N 0.941 123.590 122.820 -0.285 0.000 1.930 27 A HA -0.063 4.256 4.320 -0.001 0.000 0.217 27 A C 2.309 179.794 177.584 -0.164 0.000 1.175 27 A CA 1.792 53.712 52.037 -0.195 0.000 0.627 27 A CB -0.609 18.283 19.000 -0.180 0.000 0.815 27 A HN 0.476 nan 8.150 nan 0.000 0.443 28 A N 0.060 122.769 122.820 -0.185 0.000 1.858 28 A HA -0.066 4.254 4.320 -0.001 0.000 0.216 28 A C 2.130 179.654 177.584 -0.100 0.000 1.190 28 A CA 1.523 53.488 52.037 -0.120 0.000 0.617 28 A CB -0.713 18.257 19.000 -0.050 0.000 0.827 28 A HN 0.476 nan 8.150 nan 0.000 0.443 29 L N -0.617 120.526 121.223 -0.135 0.000 2.127 29 L HA -0.204 4.135 4.340 -0.001 0.000 0.211 29 L C 2.473 179.301 176.870 -0.071 0.000 1.089 29 L CA 1.250 56.010 54.840 -0.133 0.000 0.757 29 L CB -0.522 41.411 42.059 -0.211 0.000 0.899 29 L HN 0.284 nan 8.230 nan 0.000 0.434 30 K N 0.676 121.031 120.400 -0.075 0.000 2.097 30 K HA -0.154 4.166 4.320 -0.001 0.000 0.206 30 K C 2.060 178.638 176.600 -0.037 0.000 1.049 30 K CA 1.310 57.568 56.287 -0.048 0.000 0.933 30 K CB -0.164 32.297 32.500 -0.066 0.000 0.717 30 K HN 0.376 nan 8.250 nan 0.000 0.442 31 K N 0.504 120.873 120.400 -0.052 0.000 2.057 31 K HA -0.024 4.296 4.320 -0.001 0.000 0.206 31 K C 2.180 178.774 176.600 -0.010 0.000 1.050 31 K CA 1.043 57.306 56.287 -0.041 0.000 0.935 31 K CB -0.126 32.335 32.500 -0.066 0.000 0.715 31 K HN 0.081 nan 8.250 nan 0.000 0.439 32 A N 1.223 124.040 122.820 -0.005 0.000 2.019 32 A HA -0.087 4.233 4.320 -0.001 0.000 0.219 32 A C 2.157 179.799 177.584 0.096 0.000 1.164 32 A CA 1.803 53.870 52.037 0.050 0.000 0.644 32 A CB -0.413 18.590 19.000 0.005 0.000 0.805 32 A HN 0.331 nan 8.150 nan 0.000 0.449 33 A N -1.115 121.742 122.820 0.061 0.000 2.238 33 A HA 0.639 4.958 4.320 -0.001 0.000 0.210 33 A C 1.282 178.893 177.584 0.046 0.000 1.179 33 A CA 0.713 52.794 52.037 0.074 0.000 0.827 33 A CB -0.516 18.523 19.000 0.064 0.000 0.856 33 A HN 0.837 nan 8.150 nan 0.000 0.488 34 A N 0.595 123.431 122.820 0.027 0.000 2.287 34 A HA 0.594 4.914 4.320 -0.001 0.000 0.273 34 A C -2.466 175.128 177.584 0.016 0.000 1.091 34 A CA -1.546 50.500 52.037 0.014 0.000 0.817 34 A CB -0.448 18.552 19.000 -0.000 0.000 1.069 34 A HN 0.171 nan 8.150 nan 0.000 0.492 35 P HA 0.220 nan 4.420 nan 0.000 0.261 35 P C 0.963 178.267 177.300 0.007 0.000 1.173 35 P CA 2.094 65.199 63.100 0.008 0.000 0.760 35 P CB 0.414 32.117 31.700 0.004 0.000 0.783 36 G N 2.019 110.824 108.800 0.008 0.000 2.234 36 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.235 36 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.235 36 G C 0.689 175.603 174.900 0.024 0.000 0.997 36 G CA 0.114 45.221 45.100 0.011 0.000 0.623 36 G HN 0.994 nan 8.290 nan 0.000 0.514 37 G N -0.179 108.642 108.800 0.034 0.000 2.601 37 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.261 37 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.261 37 G C 0.216 175.156 174.900 0.066 0.000 1.289 37 G CA 0.064 45.205 45.100 0.069 0.000 0.920 37 G HN 1.344 nan 8.290 nan 0.000 0.571 38 L N 1.830 123.113 121.223 0.100 0.000 2.397 38 L HA 0.376 4.716 4.340 -0.001 0.000 0.271 38 L C -1.656 175.270 176.870 0.093 0.000 1.148 38 L CA -1.469 53.417 54.840 0.077 0.000 0.825 38 L CB 0.824 42.947 42.059 0.105 0.000 1.117 38 L HN 0.334 nan 8.230 nan 0.000 0.456 39 P HA 0.109 nan 4.420 nan 0.000 0.276 39 P C -0.799 176.623 177.300 0.203 0.000 1.243 39 P CA -0.412 62.754 63.100 0.110 0.000 0.768 39 P CB 0.434 32.177 31.700 0.072 0.000 0.856 40 E N 4.775 125.063 120.200 0.146 0.000 2.481 40 E HA -0.028 4.322 4.350 -0.001 0.000 0.263 40 E C -1.467 175.203 176.600 0.117 0.000 0.992 40 E CA -0.790 55.690 56.400 0.133 0.000 0.938 40 E CB 0.126 29.880 29.700 0.090 0.000 0.933 40 E HN 0.440 nan 8.360 nan 0.000 0.453 41 P HA 0.098 nan 4.420 nan 0.000 0.262 41 P C -0.745 176.599 177.300 0.074 0.000 1.651 41 P CA -0.179 62.947 63.100 0.044 0.000 1.119 41 P CB 0.326 32.029 31.700 0.004 0.000 1.552 42 H N 2.411 121.542 119.070 0.101 0.000 2.848 42 H HA 0.128 4.683 4.556 -0.001 0.000 0.341 42 H C 0.662 176.066 175.328 0.126 0.000 1.060 42 H CA 0.960 57.043 56.048 0.057 0.000 1.444 42 H CB 0.627 30.387 29.762 -0.004 0.000 1.446 42 H HN 0.447 nan 8.280 nan 0.000 0.583 43 H N 1.155 120.223 119.070 -0.003 0.000 3.016 43 H HA 0.453 5.009 4.556 -0.001 0.000 0.362 43 H C -1.291 173.981 175.328 -0.093 0.000 1.233 43 H CA -1.073 54.924 56.048 -0.086 0.000 1.124 43 H CB 1.090 30.749 29.762 -0.171 0.000 1.850 43 H HN 0.364 nan 8.280 nan 0.000 0.549 44 L N 1.410 122.586 121.223 -0.078 0.000 2.365 44 L HA 0.426 4.766 4.340 -0.001 0.000 0.273 44 L C -1.215 175.604 176.870 -0.084 0.000 1.000 44 L CA -0.994 53.767 54.840 -0.132 0.000 0.819 44 L CB 1.733 43.764 42.059 -0.046 0.000 1.284 44 L HN 0.422 nan 8.230 nan 0.000 0.418 45 Y N 3.187 123.407 120.300 -0.134 0.000 2.328 45 Y HA 0.589 5.138 4.550 -0.001 0.000 0.337 45 Y C 0.019 175.967 175.900 0.079 0.000 1.008 45 Y CA -0.286 57.824 58.100 0.016 0.000 1.129 45 Y CB 1.586 40.091 38.460 0.075 0.000 1.185 45 Y HN 0.346 nan 8.280 nan 0.000 0.476 46 I N 3.485 124.253 120.570 0.329 0.000 2.447 46 I HA 0.331 4.501 4.170 -0.001 0.000 0.287 46 I C -0.732 175.645 176.117 0.434 0.000 1.023 46 I CA -0.505 61.055 61.300 0.432 0.000 1.083 46 I CB 2.029 40.298 38.000 0.450 0.000 1.245 46 I HN 0.504 nan 8.210 nan 0.000 0.434 47 T N 6.539 121.342 114.554 0.415 0.000 2.823 47 T HA 0.714 5.064 4.350 -0.001 0.000 0.279 47 T C -0.652 174.275 174.700 0.377 0.000 0.998 47 T CA -0.411 61.858 62.100 0.281 0.000 0.994 47 T CB 1.101 70.079 68.868 0.183 0.000 0.960 47 T HN 0.423 nan 8.240 nan 0.000 0.448 48 F N -0.460 119.591 119.950 0.169 0.000 2.643 48 F HA 0.703 5.229 4.527 -0.002 0.000 0.314 48 F C -0.775 175.079 175.800 0.091 0.000 1.096 48 F CA -1.553 56.530 58.000 0.138 0.000 0.953 48 F CB 1.141 40.210 39.000 0.116 0.000 1.345 48 F HN -0.005 nan 8.300 nan 0.000 0.468 49 K N 1.757 122.330 120.400 0.288 0.000 2.310 49 K HA 0.185 4.505 4.320 -0.001 0.000 0.290 49 K C 0.729 177.477 176.600 0.247 0.000 1.077 49 K CA 0.138 56.522 56.287 0.163 0.000 0.922 49 K CB 1.156 33.741 32.500 0.142 0.000 1.057 49 K HN 0.909 nan 8.250 nan 0.000 0.479 50 T N 2.694 117.309 114.554 0.101 0.000 2.778 50 T HA -0.140 4.209 4.350 -0.001 0.000 0.269 50 T C 1.240 176.024 174.700 0.139 0.000 1.050 50 T CA 1.540 63.735 62.100 0.158 0.000 1.137 50 T CB 0.135 69.037 68.868 0.056 0.000 0.860 50 T HN 0.451 nan 8.240 nan 0.000 0.468 51 K N 0.568 121.023 120.400 0.091 0.000 2.374 51 K HA 0.417 4.736 4.320 -0.001 0.000 0.196 51 K C 0.709 177.337 176.600 0.047 0.000 1.023 51 K CA -0.384 55.937 56.287 0.057 0.000 1.103 51 K CB 0.378 32.901 32.500 0.039 0.000 0.848 51 K HN 0.245 nan 8.250 nan 0.000 0.528 52 A N 1.485 124.347 122.820 0.069 0.000 2.466 52 A HA 0.378 4.697 4.320 -0.001 0.000 0.238 52 A C 0.251 177.837 177.584 0.004 0.000 1.074 52 A CA -0.177 51.887 52.037 0.044 0.000 0.774 52 A CB 0.089 19.130 19.000 0.068 0.000 1.015 52 A HN 0.330 nan 8.150 nan 0.000 0.498 53 A N 0.554 123.367 122.820 -0.010 0.000 2.546 53 A HA 0.478 4.798 4.320 -0.001 0.000 0.243 53 A C 1.670 179.208 177.584 -0.076 0.000 1.063 53 A CA 0.913 52.928 52.037 -0.037 0.000 0.757 53 A CB -0.843 18.140 19.000 -0.028 0.000 0.991 53 A HN 2.762 nan 8.150 nan 0.000 0.503 54 G N 0.723 109.455 108.800 -0.113 0.000 2.284 54 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.230 54 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.230 54 G C 0.743 175.492 174.900 -0.253 0.000 1.021 54 G CA 0.509 45.492 45.100 -0.194 0.000 0.619 54 G HN 2.387 nan 8.290 nan 0.000 0.510 55 V N 1.043 120.840 119.914 -0.195 0.000 2.715 55 V HA 0.736 4.855 4.120 -0.001 0.000 0.299 55 V C 0.188 176.169 176.094 -0.188 0.000 1.054 55 V CA 0.782 62.937 62.300 -0.241 0.000 1.077 55 V CB 1.478 33.210 31.823 -0.151 0.000 0.972 55 V HN 2.002 nan 8.190 nan 0.000 0.484 56 S N 3.045 118.614 115.700 -0.218 0.000 2.537 56 S HA 0.981 5.451 4.470 -0.001 0.000 0.270 56 S C -0.327 174.197 174.600 -0.127 0.000 1.142 56 S CA -0.053 58.054 58.200 -0.154 0.000 0.870 56 S CB 1.466 64.559 63.200 -0.179 0.000 1.112 56 S HN 2.255 nan 8.310 nan 0.000 0.466 57 G N 0.719 109.471 108.800 -0.079 0.000 2.341 57 G HA2 0.609 4.569 3.960 -0.001 0.000 0.299 57 G HA3 0.609 4.569 3.960 -0.001 0.000 0.299 57 G C -3.556 171.317 174.900 -0.044 0.000 1.274 57 G CA -0.813 44.252 45.100 -0.058 0.000 0.853 57 G HN 0.677 nan 8.290 nan 0.000 0.493 58 P HA 0.202 nan 4.420 nan 0.000 0.263 58 P C 0.747 178.029 177.300 -0.029 0.000 1.195 58 P CA 0.117 63.198 63.100 -0.031 0.000 0.762 58 P CB 0.843 32.525 31.700 -0.031 0.000 0.799 59 Q N 1.775 121.564 119.800 -0.019 0.000 2.096 59 Q HA -0.208 4.132 4.340 -0.001 0.000 0.204 59 Q C 1.234 177.231 176.000 -0.005 0.000 0.982 59 Q CA 1.578 57.374 55.803 -0.011 0.000 0.850 59 Q CB -0.258 28.474 28.738 -0.010 0.000 0.901 59 Q HN 0.574 nan 8.270 nan 0.000 0.422 60 D N 0.729 121.125 120.400 -0.007 0.000 2.133 60 D HA -0.182 4.457 4.640 -0.001 0.000 0.195 60 D C 1.985 178.286 176.300 0.002 0.000 0.997 60 D CA 1.029 55.029 54.000 -0.002 0.000 0.840 60 D CB -0.112 40.688 40.800 0.000 0.000 0.947 60 D HN 0.150 nan 8.370 nan 0.000 0.452 61 L N 0.883 122.093 121.223 -0.020 0.000 2.023 61 L HA -0.054 4.285 4.340 -0.001 0.000 0.205 61 L C 2.347 179.247 176.870 0.051 0.000 1.073 61 L CA 1.202 56.019 54.840 -0.038 0.000 0.745 61 L CB -0.527 41.407 42.059 -0.208 0.000 0.900 61 L HN -0.052 nan 8.230 nan 0.000 0.435 62 L N -0.954 120.279 121.223 0.016 0.000 2.131 62 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 62 L C 2.416 179.343 176.870 0.095 0.000 1.092 62 L CA 1.143 56.021 54.840 0.063 0.000 0.759 62 L CB -0.679 41.399 42.059 0.031 0.000 0.903 62 L HN 0.248 nan 8.230 nan 0.000 0.435 63 S N -0.133 115.598 115.700 0.052 0.000 2.419 63 S HA -0.144 4.326 4.470 -0.001 0.000 0.233 63 S C 1.778 176.385 174.600 0.011 0.000 1.016 63 S CA 1.121 59.337 58.200 0.028 0.000 0.974 63 S CB -0.097 63.108 63.200 0.008 0.000 0.786 63 S HN 0.433 nan 8.310 nan 0.000 0.492 64 K N 0.013 120.420 120.400 0.011 0.000 2.432 64 K HA 0.011 4.331 4.320 -0.001 0.000 0.196 64 K C -0.442 175.979 176.600 -0.299 0.000 1.038 64 K CA 0.673 56.878 56.287 -0.136 0.000 0.986 64 K CB 0.025 32.419 32.500 -0.176 0.000 0.782 64 K HN 0.412 nan 8.250 nan 0.000 0.485 65 Y N 0.051 120.324 120.300 -0.045 0.000 2.747 65 Y HA 0.195 4.744 4.550 -0.001 0.000 0.362 65 Y C -2.020 173.852 175.900 -0.048 0.000 1.026 65 Y CA -2.455 55.612 58.100 -0.055 0.000 1.135 65 Y CB 1.091 39.499 38.460 -0.087 0.000 1.175 65 Y HN -0.036 nan 8.280 nan 0.000 0.643 66 P HA -0.267 nan 4.420 nan 0.000 0.219 66 P C 0.845 178.167 177.300 0.037 0.000 1.158 66 P CA 2.460 65.578 63.100 0.029 0.000 0.895 66 P CB 0.431 32.131 31.700 0.001 0.000 0.792 67 D N -2.924 117.498 120.400 0.037 0.000 3.165 67 D HA 0.077 4.717 4.640 -0.001 0.000 0.264 67 D C 0.448 176.753 176.300 0.009 0.000 1.363 67 D CA 0.253 54.271 54.000 0.029 0.000 1.166 67 D CB -0.159 40.655 40.800 0.024 0.000 1.291 67 D HN 0.099 nan 8.370 nan 0.000 0.390 68 E N -0.042 120.158 120.200 -0.000 0.000 2.202 68 E HA 0.564 4.914 4.350 -0.001 0.000 0.272 68 E C -0.912 175.622 176.600 -0.109 0.000 0.951 68 E CA -0.616 55.742 56.400 -0.069 0.000 0.813 68 E CB 2.766 32.453 29.700 -0.022 0.000 1.151 68 E HN 0.161 nan 8.360 nan 0.000 0.398 69 M N 1.475 120.835 119.600 -0.399 0.000 2.378 69 M HA 0.366 4.846 4.480 -0.001 0.000 0.289 69 M C -1.607 174.433 176.300 -0.433 0.000 1.136 69 M CA -0.324 54.679 55.300 -0.495 0.000 0.917 69 M CB 2.279 34.329 32.600 -0.917 0.000 1.669 69 M HN 0.361 nan 8.290 nan 0.000 0.461 70 T N 5.904 120.380 114.554 -0.129 0.000 2.779 70 T HA 0.662 5.012 4.350 -0.001 0.000 0.280 70 T C -0.436 174.336 174.700 0.121 0.000 0.987 70 T CA -0.593 61.544 62.100 0.061 0.000 0.966 70 T CB 0.738 69.705 68.868 0.165 0.000 0.933 70 T HN 0.631 nan 8.240 nan 0.000 0.442 71 I N -0.055 120.639 120.570 0.206 0.000 2.910 71 I HA 0.931 5.101 4.170 -0.001 0.000 0.310 71 I C -1.162 174.996 176.117 0.067 0.000 1.043 71 I CA -1.295 60.116 61.300 0.184 0.000 1.053 71 I CB 1.946 40.135 38.000 0.315 0.000 1.242 71 I HN 0.231 nan 8.210 nan 0.000 0.452 72 V N 4.695 124.576 119.914 -0.055 0.000 2.638 72 V HA 0.423 4.543 4.120 -0.001 0.000 0.306 72 V C -0.263 175.729 176.094 -0.171 0.000 1.052 72 V CA -0.512 61.668 62.300 -0.199 0.000 0.885 72 V CB 1.911 33.510 31.823 -0.374 0.000 0.999 72 V HN 0.524 nan 8.190 nan 0.000 0.424 73 L N 4.641 125.737 121.223 -0.210 0.000 2.276 73 L HA 0.556 4.896 4.340 -0.001 0.000 0.286 73 L C 0.319 177.074 176.870 -0.192 0.000 1.024 73 L CA 0.162 54.793 54.840 -0.348 0.000 0.826 73 L CB 1.489 43.185 42.059 -0.605 0.000 1.211 73 L HN 0.852 nan 8.230 nan 0.000 0.422 74 Q N 1.153 120.898 119.800 -0.091 0.000 2.006 74 Q HA 0.121 4.461 4.340 -0.001 0.000 0.158 74 Q C 0.597 176.442 176.000 -0.259 0.000 0.530 74 Q CA -0.244 55.408 55.803 -0.251 0.000 0.784 74 Q CB 0.884 29.332 28.738 -0.484 0.000 1.031 74 Q HN 0.684 nan 8.270 nan 0.000 0.368 75 H N -0.750 118.317 119.070 -0.005 0.000 2.545 75 H HA 0.257 4.813 4.556 -0.001 0.000 0.251 75 H C 0.326 175.430 175.328 -0.372 0.000 0.934 75 H CA 0.084 56.038 56.048 -0.156 0.000 1.116 75 H CB 0.484 30.162 29.762 -0.140 0.000 1.439 75 H HN 0.213 nan 8.280 nan 0.000 0.445 76 Q N 1.930 121.625 119.800 -0.175 0.000 3.151 76 Q HA 0.100 4.439 4.340 -0.001 0.000 0.277 76 Q C -0.729 174.848 176.000 -0.704 0.000 1.343 76 Q CA 0.039 55.593 55.803 -0.415 0.000 0.925 76 Q CB -1.369 27.356 28.738 -0.023 0.000 1.771 76 Q HN 0.545 nan 8.270 nan 0.000 0.514 77 Y N -2.756 116.806 120.300 -1.230 0.000 2.534 77 Y HA 0.743 5.293 4.550 -0.000 0.000 0.345 77 Y C -1.320 174.028 175.900 -0.919 0.000 1.031 77 Y CA -1.493 56.145 58.100 -0.769 0.000 1.022 77 Y CB 1.296 39.598 38.460 -0.262 0.000 1.292 77 Y HN -0.002 nan 8.280 nan 0.000 0.459 78 W N 1.778 123.160 121.300 0.138 0.000 3.031 78 W HA 0.287 4.946 4.660 -0.001 0.000 0.337 78 W C -0.885 175.722 176.519 0.147 0.000 1.187 78 W CA -0.895 56.480 57.345 0.049 0.000 1.166 78 W CB 1.827 31.302 29.460 0.024 0.000 1.437 78 W HN 0.729 nan 8.180 nan 0.000 0.551 79 D N 1.775 122.364 120.400 0.316 0.000 2.697 79 D HA -0.211 4.429 4.640 -0.001 0.000 0.235 79 D C -0.386 176.060 176.300 0.243 0.000 1.167 79 D CA 0.764 54.907 54.000 0.238 0.000 0.656 79 D CB -1.297 39.631 40.800 0.213 0.000 1.025 79 D HN 0.113 nan 8.370 nan 0.000 0.419 80 L N 0.154 121.537 121.223 0.267 0.000 2.462 80 L HA 0.365 4.705 4.340 -0.001 0.000 0.272 80 L C 0.230 177.208 176.870 0.180 0.000 1.166 80 L CA -0.115 54.877 54.840 0.253 0.000 0.880 80 L CB 0.828 43.043 42.059 0.260 0.000 1.142 80 L HN 0.239 nan 8.230 nan 0.000 0.473 81 A N 7.745 130.676 122.820 0.185 0.000 2.646 81 A HA 0.620 4.940 4.320 -0.001 0.000 0.312 81 A C -2.609 175.048 177.584 0.123 0.000 1.245 81 A CA -1.019 51.092 52.037 0.123 0.000 0.755 81 A CB 0.371 19.434 19.000 0.106 0.000 1.132 81 A HN 0.578 nan 8.150 nan 0.000 0.458 82 P HA 0.318 nan 4.420 nan 0.000 0.284 82 P C 0.438 177.773 177.300 0.060 0.000 1.432 82 P CA 0.391 63.574 63.100 0.139 0.000 0.929 82 P CB 1.276 33.034 31.700 0.097 0.000 1.158 83 G N 2.935 111.707 108.800 -0.048 0.000 2.510 83 G HA2 0.135 4.094 3.960 -0.001 0.000 0.280 83 G HA3 0.135 4.094 3.960 -0.001 0.000 0.280 83 G C 0.673 175.605 174.900 0.053 0.000 1.386 83 G CA -0.280 44.737 45.100 -0.138 0.000 1.047 83 G HN 0.297 nan 8.290 nan 0.000 0.527 84 E N -1.045 119.158 120.200 0.005 0.000 2.371 84 E HA 0.010 4.359 4.350 -0.001 0.000 0.194 84 E C 2.021 178.763 176.600 0.236 0.000 1.012 84 E CA 0.804 57.264 56.400 0.101 0.000 0.860 84 E CB 0.417 30.128 29.700 0.018 0.000 0.811 84 E HN 0.386 nan 8.360 nan 0.000 0.502 85 T N -0.195 114.431 114.554 0.120 0.000 2.964 85 T HA 0.151 4.500 4.350 -0.001 0.000 0.249 85 T C 0.096 174.791 174.700 -0.007 0.000 1.000 85 T CA 0.028 62.222 62.100 0.157 0.000 0.992 85 T CB 0.404 69.361 68.868 0.148 0.000 1.087 85 T HN 0.142 nan 8.240 nan 0.000 0.489 86 F N 0.903 120.681 119.950 -0.286 0.000 2.686 86 F HA 0.736 5.263 4.527 0.000 0.000 0.311 86 F C -1.894 173.687 175.800 -0.364 0.000 1.128 86 F CA -2.643 55.011 58.000 -0.577 0.000 0.946 86 F CB 0.870 39.634 39.000 -0.394 0.000 1.336 86 F HN 0.029 nan 8.300 nan 0.000 0.457 87 F N -0.478 119.334 119.950 -0.230 0.000 2.593 87 F HA 0.931 5.458 4.527 0.000 0.000 0.320 87 F C -1.046 174.805 175.800 0.085 0.000 1.060 87 F CA -1.286 56.657 58.000 -0.094 0.000 0.940 87 F CB 1.833 40.797 39.000 -0.060 0.000 1.268 87 F HN 0.543 nan 8.300 nan 0.000 0.475 88 S N 1.249 117.079 115.700 0.216 0.000 2.548 88 S HA 0.843 5.313 4.470 -0.001 0.000 0.286 88 S C -1.368 173.387 174.600 0.258 0.000 1.098 88 S CA -0.751 57.526 58.200 0.129 0.000 0.930 88 S CB 1.964 65.260 63.200 0.159 0.000 1.070 88 S HN 0.942 nan 8.310 nan 0.000 0.480 89 V N 1.539 121.590 119.914 0.229 0.000 3.204 89 V HA 0.664 4.784 4.120 -0.001 0.000 0.298 89 V C -1.499 174.768 176.094 0.287 0.000 1.328 89 V CA -0.353 62.124 62.300 0.296 0.000 1.035 89 V CB 2.500 34.529 31.823 0.345 0.000 1.095 89 V HN 0.890 nan 8.190 nan 0.000 0.442 90 T N 6.104 120.875 114.554 0.363 0.000 2.779 90 T HA 0.750 5.100 4.350 -0.001 0.000 0.280 90 T C -0.638 174.381 174.700 0.532 0.000 0.987 90 T CA -0.181 62.156 62.100 0.395 0.000 0.966 90 T CB 0.869 69.958 68.868 0.369 0.000 0.933 90 T HN 0.554 nan 8.240 nan 0.000 0.442 91 L N 2.108 123.599 121.223 0.446 0.000 2.303 91 L HA 0.633 4.973 4.340 -0.001 0.000 0.256 91 L C -0.085 176.934 176.870 0.248 0.000 1.034 91 L CA -1.284 53.766 54.840 0.351 0.000 0.832 91 L CB 2.066 44.214 42.059 0.148 0.000 1.403 91 L HN 0.315 nan 8.230 nan 0.000 0.419 92 K N 0.803 121.238 120.400 0.059 0.000 2.138 92 K HA 0.653 4.973 4.320 -0.001 0.000 0.263 92 K C -1.680 174.707 176.600 -0.356 0.000 0.965 92 K CA -0.401 55.892 56.287 0.010 0.000 0.868 92 K CB 1.639 34.202 32.500 0.104 0.000 1.083 92 K HN 0.226 nan 8.250 nan 0.000 0.443 93 F N -0.101 119.920 119.950 0.118 0.000 2.562 93 F HA 0.264 4.791 4.527 0.000 0.000 0.319 93 F C 0.875 176.730 175.800 0.091 0.000 1.154 93 F CA -0.609 57.458 58.000 0.112 0.000 0.931 93 F CB 2.189 41.259 39.000 0.118 0.000 1.198 93 F HN 0.815 nan 8.300 nan 0.000 0.444 94 G N 1.644 110.567 108.800 0.205 0.000 2.225 94 G HA2 0.034 3.993 3.960 -0.001 0.000 0.267 94 G HA3 0.034 3.993 3.960 -0.001 0.000 0.267 94 G C 1.148 176.110 174.900 0.104 0.000 1.024 94 G CA 0.598 45.784 45.100 0.142 0.000 0.784 94 G HN 1.953 nan 8.290 nan 0.000 0.507 95 G N -2.140 106.713 108.800 0.088 0.000 2.184 95 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.264 95 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.264 95 G C 0.249 175.186 174.900 0.063 0.000 0.975 95 G CA 1.220 46.359 45.100 0.065 0.000 0.642 95 G HN 1.279 nan 8.290 nan 0.000 0.536 96 Q N 1.298 121.161 119.800 0.104 0.000 2.303 96 Q HA 0.497 4.836 4.340 -0.001 0.000 0.257 96 Q C -2.079 174.004 176.000 0.138 0.000 0.941 96 Q CA -2.148 53.716 55.803 0.102 0.000 0.931 96 Q CB 1.897 30.709 28.738 0.123 0.000 1.215 96 Q HN 0.316 nan 8.270 nan 0.000 0.437 97 P HA 0.096 nan 4.420 nan 0.000 0.271 97 P C -1.118 176.263 177.300 0.136 0.000 1.220 97 P CA -0.115 63.021 63.100 0.060 0.000 0.768 97 P CB 0.892 32.527 31.700 -0.108 0.000 0.848 98 K N 2.509 123.052 120.400 0.238 0.000 2.525 98 K HA 0.390 4.710 4.320 -0.001 0.000 0.254 98 K C -0.244 176.484 176.600 0.215 0.000 0.934 98 K CA -0.875 55.537 56.287 0.209 0.000 0.802 98 K CB 2.463 35.095 32.500 0.221 0.000 1.295 98 K HN 0.295 nan 8.250 nan 0.000 0.433 99 R N 2.854 123.431 120.500 0.127 0.000 2.265 99 R HA 0.441 4.781 4.340 -0.001 0.000 0.314 99 R C -0.644 175.694 176.300 0.062 0.000 1.053 99 R CA -0.304 55.862 56.100 0.110 0.000 0.931 99 R CB 0.339 30.682 30.300 0.071 0.000 1.024 99 R HN 0.543 nan 8.270 nan 0.000 0.457 100 L N 1.294 122.554 121.223 0.062 0.000 2.354 100 L HA 0.492 4.832 4.340 -0.001 0.000 0.269 100 L C -0.135 176.644 176.870 -0.152 0.000 1.005 100 L CA -0.752 54.063 54.840 -0.043 0.000 0.819 100 L CB 2.356 44.411 42.059 -0.007 0.000 1.311 100 L HN 0.467 nan 8.230 nan 0.000 0.423 101 S N 1.551 117.078 115.700 -0.288 0.000 2.594 101 S HA 0.653 5.123 4.470 -0.001 0.000 0.296 101 S C -0.916 173.318 174.600 -0.609 0.000 1.124 101 S CA -0.610 57.352 58.200 -0.398 0.000 1.011 101 S CB 2.274 65.267 63.200 -0.346 0.000 1.016 101 S HN 0.459 nan 8.310 nan 0.000 0.485 102 V N 2.193 121.568 119.914 -0.898 0.000 2.760 102 V HA 0.784 4.903 4.120 -0.001 0.000 0.309 102 V C -3.304 172.364 176.094 -0.711 0.000 1.077 102 V CA -2.666 59.100 62.300 -0.889 0.000 0.910 102 V CB 2.119 33.166 31.823 -1.292 0.000 1.008 102 V HN 0.552 nan 8.190 nan 0.000 0.424 103 P HA 0.422 nan 4.420 nan 0.000 0.278 103 P C -0.079 177.098 177.300 -0.204 0.000 1.238 103 P CA -0.060 62.876 63.100 -0.274 0.000 0.794 103 P CB 0.464 32.083 31.700 -0.136 0.000 0.955 104 Y N 1.407 121.743 120.300 0.059 0.000 2.315 104 Y HA -0.236 4.313 4.550 -0.001 0.000 0.288 104 Y C 2.379 178.237 175.900 -0.070 0.000 1.154 104 Y CA 1.060 59.165 58.100 0.007 0.000 1.229 104 Y CB -0.814 37.627 38.460 -0.031 0.000 0.980 104 Y HN 0.377 nan 8.280 nan 0.000 0.540 105 A N -0.058 122.807 122.820 0.074 0.000 2.121 105 A HA 0.057 4.376 4.320 -0.001 0.000 0.218 105 A C 2.171 179.778 177.584 0.039 0.000 1.154 105 A CA 1.249 53.307 52.037 0.035 0.000 0.679 105 A CB -0.688 18.332 19.000 0.034 0.000 0.795 105 A HN 0.380 nan 8.150 nan 0.000 0.458 106 A N -0.694 122.153 122.820 0.044 0.000 2.275 106 A HA 0.473 4.793 4.320 -0.001 0.000 0.212 106 A C 0.799 178.505 177.584 0.202 0.000 1.201 106 A CA -0.325 51.772 52.037 0.100 0.000 0.843 106 A CB -0.251 18.788 19.000 0.065 0.000 0.873 106 A HN 0.415 nan 8.150 nan 0.000 0.492 107 L N 0.020 121.350 121.223 0.179 0.000 2.452 107 L HA 0.224 4.564 4.340 -0.001 0.000 0.267 107 L C 1.562 178.668 176.870 0.393 0.000 1.188 107 L CA 0.494 55.513 54.840 0.299 0.000 0.821 107 L CB 0.715 42.870 42.059 0.160 0.000 1.102 107 L HN 0.429 nan 8.230 nan 0.000 0.470 108 T N -2.767 112.099 114.554 0.520 0.000 2.992 108 T HA 0.285 4.635 4.350 -0.001 0.000 0.255 108 T C 0.563 175.484 174.700 0.369 0.000 0.938 108 T CA -0.417 61.950 62.100 0.445 0.000 0.895 108 T CB 0.549 69.562 68.868 0.241 0.000 1.221 108 T HN 0.454 nan 8.240 nan 0.000 0.512 109 R N 0.169 120.924 120.500 0.426 0.000 2.680 109 R HA 0.686 5.026 4.340 -0.001 0.000 0.269 109 R C -2.298 174.262 176.300 0.433 0.000 1.026 109 R CA -0.668 55.557 56.100 0.208 0.000 0.889 109 R CB 2.025 32.391 30.300 0.110 0.000 1.241 109 R HN 0.295 nan 8.270 nan 0.000 0.463 110 F N 1.830 121.857 119.950 0.129 0.000 2.596 110 F HA 0.562 5.089 4.527 -0.001 0.000 0.311 110 F C -1.943 173.997 175.800 0.233 0.000 1.116 110 F CA -0.773 57.379 58.000 0.254 0.000 0.957 110 F CB 1.660 40.864 39.000 0.340 0.000 1.250 110 F HN 0.473 nan 8.300 nan 0.000 0.444 111 Y N 5.239 125.158 120.300 -0.635 0.000 2.442 111 Y HA 0.399 4.948 4.550 -0.001 0.000 0.330 111 Y C -1.938 173.675 175.900 -0.479 0.000 1.100 111 Y CA -1.162 56.661 58.100 -0.461 0.000 1.034 111 Y CB 1.381 39.649 38.460 -0.321 0.000 1.285 111 Y HN 0.625 nan 8.280 nan 0.000 0.440 112 D N 8.027 127.922 120.400 -0.841 0.000 2.454 112 D HA 0.379 5.019 4.640 -0.001 0.000 0.247 112 D C -2.345 173.428 176.300 -0.877 0.000 1.129 112 D CA -2.322 51.293 54.000 -0.642 0.000 0.877 112 D CB 2.489 43.143 40.800 -0.243 0.000 1.082 112 D HN 0.288 nan 8.370 nan 0.000 0.537 113 P HA -0.123 nan 4.420 nan 0.000 0.216 113 P C 1.453 178.537 177.300 -0.360 0.000 1.150 113 P CA 0.911 63.637 63.100 -0.623 0.000 0.843 113 P CB 0.414 31.956 31.700 -0.264 0.000 0.787 114 S N -0.583 114.894 115.700 -0.372 0.000 2.372 114 S HA -0.153 4.317 4.470 -0.001 0.000 0.227 114 S C 1.611 176.091 174.600 -0.200 0.000 1.044 114 S CA 1.989 60.010 58.200 -0.297 0.000 1.050 114 S CB -1.055 61.799 63.200 -0.577 0.000 0.901 114 S HN 0.168 nan 8.310 nan 0.000 0.447 115 V N -1.939 117.885 119.914 -0.149 0.000 3.276 115 V HA 0.398 4.518 4.120 -0.001 0.000 0.319 115 V C 0.042 176.126 176.094 -0.017 0.000 1.427 115 V CA -0.355 61.924 62.300 -0.036 0.000 1.102 115 V CB -0.630 31.228 31.823 0.059 0.000 1.020 115 V HN 0.435 nan 8.190 nan 0.000 0.456 116 Q N -0.030 119.690 119.800 -0.133 0.000 2.453 116 Q HA -0.255 4.085 4.340 -0.001 0.000 0.294 116 Q C -0.305 175.705 176.000 0.016 0.000 1.295 116 Q CA 0.905 56.650 55.803 -0.096 0.000 0.853 116 Q CB -1.574 27.190 28.738 0.043 0.000 1.193 116 Q HN 0.829 nan 8.270 nan 0.000 0.461 117 F N 0.441 120.278 119.950 -0.188 0.000 2.411 117 F HA 0.535 5.061 4.527 -0.001 0.000 0.350 117 F C 0.208 176.030 175.800 0.037 0.000 1.114 117 F CA -0.035 57.946 58.000 -0.031 0.000 1.135 117 F CB 0.680 39.690 39.000 0.016 0.000 1.120 117 F HN 0.117 nan 8.300 nan 0.000 0.495 118 A N 7.309 129.816 122.820 -0.521 0.000 2.414 118 A HA 0.834 5.153 4.320 -0.001 0.000 0.306 118 A C -1.785 175.538 177.584 -0.435 0.000 1.054 118 A CA -0.712 51.173 52.037 -0.253 0.000 0.724 118 A CB 1.349 20.323 19.000 -0.043 0.000 1.267 118 A HN 0.813 nan 8.150 nan 0.000 0.418 119 L N 1.626 122.708 121.223 -0.236 0.000 2.438 119 L HA 0.465 4.805 4.340 -0.001 0.000 0.270 119 L C -0.869 175.623 176.870 -0.630 0.000 0.972 119 L CA -0.619 53.982 54.840 -0.398 0.000 0.831 119 L CB 2.343 44.230 42.059 -0.287 0.000 1.273 119 L HN 0.764 nan 8.230 nan 0.000 0.405 120 Q N 2.287 121.732 119.800 -0.591 0.000 2.274 120 Q HA 0.699 5.038 4.340 -0.001 0.000 0.260 120 Q C -1.418 174.230 176.000 -0.587 0.000 0.974 120 Q CA -0.011 55.499 55.803 -0.487 0.000 0.876 120 Q CB 2.272 30.881 28.738 -0.216 0.000 1.297 120 Q HN 0.303 nan 8.270 nan 0.000 0.446 121 F N -0.840 119.155 119.950 0.074 0.000 2.561 121 F HA 0.387 4.914 4.527 -0.001 0.000 0.321 121 F C 1.311 177.150 175.800 0.065 0.000 1.065 121 F CA -0.838 57.207 58.000 0.075 0.000 0.934 121 F CB 1.881 40.943 39.000 0.104 0.000 1.215 121 F HN 0.580 nan 8.300 nan 0.000 0.471 122 S N 2.012 117.866 115.700 0.257 0.000 2.338 122 S HA 0.167 4.637 4.470 -0.001 0.000 0.218 122 S C 1.079 175.767 174.600 0.148 0.000 1.032 122 S CA 1.033 59.325 58.200 0.153 0.000 0.999 122 S CB -0.413 62.856 63.200 0.115 0.000 0.905 122 S HN 1.184 nan 8.310 nan 0.000 0.439 123 A N 0.000 122.911 122.820 0.152 0.000 2.254 123 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 123 A CA 0.000 52.112 52.037 0.125 0.000 0.836 123 A CB 0.000 19.099 19.000 0.164 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486