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 3i1p_1_O DATA FIRST_RESID 2 DATA SEQUENCE DKKSARIRRA TRARRKLQEL GATRLVVHRT PRHIYAQVIA PNGSEVLVAA DATA SEQUENCE STVEKAIAEQ LKYTGNKDAA AAVGKAVAER ALEKGIKDVS FDRSGFQYHG DATA SEQUENCE RVQALADAAR EAGLQF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.304 176.300 0.007 0.000 2.045 2 D CA 0.000 54.002 54.000 0.004 0.000 0.868 2 D CB 0.000 40.803 40.800 0.004 0.000 0.688 3 K N 0.428 120.834 120.400 0.009 0.000 11.197 3 K HA -0.362 3.958 4.320 0.000 0.000 0.525 3 K C 1.348 177.951 176.600 0.006 0.000 0.404 3 K CA 2.314 58.611 56.287 0.017 0.000 1.896 3 K CB -1.042 31.477 32.500 0.033 0.000 0.797 3 K HN 0.252 nan 8.250 nan 0.000 1.255 4 K N 0.433 120.840 120.400 0.011 0.000 2.076 4 K HA 0.185 4.505 4.320 0.000 0.000 0.204 4 K C 1.711 178.298 176.600 -0.022 0.000 1.051 4 K CA 1.742 58.028 56.287 -0.001 0.000 0.949 4 K CB -0.045 32.467 32.500 0.020 0.000 0.726 4 K HN 0.300 nan 8.250 nan 0.000 0.443 5 S N -0.043 115.649 115.700 -0.013 0.000 2.595 5 S HA -0.022 4.448 4.470 0.000 0.000 0.235 5 S C 1.433 176.018 174.600 -0.025 0.000 0.974 5 S CA 0.783 58.973 58.200 -0.018 0.000 0.942 5 S CB -0.030 63.164 63.200 -0.010 0.000 0.766 5 S HN 0.432 nan 8.310 nan 0.000 0.536 6 A N 1.179 123.981 122.820 -0.030 0.000 1.963 6 A HA 0.225 4.545 4.320 0.000 0.000 0.207 6 A C 1.904 179.449 177.584 -0.065 0.000 1.243 6 A CA 0.070 52.085 52.037 -0.036 0.000 0.728 6 A CB -0.223 18.763 19.000 -0.024 0.000 0.895 6 A HN 0.339 nan 8.150 nan 0.000 0.467 7 R N 0.057 120.499 120.500 -0.096 0.000 2.127 7 R HA -0.138 4.202 4.340 0.000 0.000 0.219 7 R C 1.805 178.007 176.300 -0.164 0.000 1.133 7 R CA 2.051 58.040 56.100 -0.185 0.000 0.890 7 R CB -0.739 29.389 30.300 -0.287 0.000 0.804 7 R HN 0.276 nan 8.270 nan 0.000 0.443 8 I N 1.699 122.185 120.570 -0.140 0.000 2.322 8 I HA -0.471 3.699 4.170 0.000 0.000 0.235 8 I C 2.622 178.689 176.117 -0.084 0.000 0.967 8 I CA 2.625 63.863 61.300 -0.105 0.000 1.260 8 I CB -0.772 37.188 38.000 -0.066 0.000 0.968 8 I HN 0.457 nan 8.210 nan 0.000 0.398 9 R N 0.986 121.448 120.500 -0.064 0.000 2.127 9 R HA -0.192 4.148 4.340 0.000 0.000 0.238 9 R C 2.235 178.508 176.300 -0.046 0.000 1.134 9 R CA 1.612 57.684 56.100 -0.047 0.000 0.975 9 R CB -0.772 29.506 30.300 -0.036 0.000 0.865 9 R HN 0.386 nan 8.270 nan 0.000 0.447 10 R N 0.845 121.310 120.500 -0.057 0.000 2.096 10 R HA -0.117 4.223 4.340 0.000 0.000 0.240 10 R C 2.400 178.675 176.300 -0.043 0.000 1.139 10 R CA 1.904 57.976 56.100 -0.047 0.000 0.952 10 R CB -0.472 29.794 30.300 -0.057 0.000 0.854 10 R HN 0.416 nan 8.270 nan 0.000 0.436 11 A N 0.208 122.991 122.820 -0.062 0.000 2.123 11 A HA -0.010 4.310 4.320 0.000 0.000 0.214 11 A C 1.936 179.495 177.584 -0.042 0.000 1.152 11 A CA 0.893 52.899 52.037 -0.052 0.000 0.728 11 A CB -0.242 18.715 19.000 -0.071 0.000 0.814 11 A HN 0.222 nan 8.150 nan 0.000 0.464 12 T N -0.411 114.118 114.554 -0.043 0.000 2.929 12 T HA -0.123 4.227 4.350 0.000 0.000 0.271 12 T C 1.927 176.612 174.700 -0.025 0.000 1.085 12 T CA 1.425 63.505 62.100 -0.034 0.000 1.125 12 T CB -0.215 68.633 68.868 -0.033 0.000 0.874 12 T HN 0.631 nan 8.240 nan 0.000 0.494 13 R N 0.585 121.072 120.500 -0.023 0.000 2.153 13 R HA 0.163 4.503 4.340 0.000 0.000 0.218 13 R C 2.354 178.645 176.300 -0.014 0.000 1.072 13 R CA 1.011 57.102 56.100 -0.016 0.000 0.990 13 R CB -0.184 30.108 30.300 -0.013 0.000 0.889 13 R HN 0.347 nan 8.270 nan 0.000 0.452 14 A N 1.031 123.841 122.820 -0.017 0.000 1.911 14 A HA 0.020 4.340 4.320 0.000 0.000 0.212 14 A C 2.069 179.643 177.584 -0.016 0.000 1.189 14 A CA 0.415 52.444 52.037 -0.014 0.000 0.639 14 A CB -0.158 18.833 19.000 -0.015 0.000 0.839 14 A HN 0.289 nan 8.150 nan 0.000 0.449 15 R N -0.791 119.696 120.500 -0.022 0.000 2.081 15 R HA -0.081 4.259 4.340 0.000 0.000 0.235 15 R C 2.292 178.583 176.300 -0.015 0.000 1.131 15 R CA 1.603 57.691 56.100 -0.021 0.000 0.960 15 R CB -0.252 30.032 30.300 -0.027 0.000 0.856 15 R HN 0.267 nan 8.270 nan 0.000 0.436 16 R N 0.945 121.436 120.500 -0.015 0.000 2.148 16 R HA 0.023 4.363 4.340 0.000 0.000 0.223 16 R C 1.967 178.262 176.300 -0.009 0.000 1.088 16 R CA 1.109 57.202 56.100 -0.012 0.000 0.985 16 R CB -0.049 30.243 30.300 -0.013 0.000 0.880 16 R HN -0.026 nan 8.270 nan 0.000 0.451 17 K N 0.142 120.537 120.400 -0.008 0.000 2.097 17 K HA -0.025 4.295 4.320 0.000 0.000 0.205 17 K C 1.574 178.173 176.600 -0.003 0.000 1.050 17 K CA 1.005 57.289 56.287 -0.005 0.000 0.938 17 K CB -0.077 32.420 32.500 -0.005 0.000 0.718 17 K HN 0.239 nan 8.250 nan 0.000 0.442 18 L N 0.575 121.796 121.223 -0.003 0.000 2.551 18 L HA -0.108 4.232 4.340 0.000 0.000 0.228 18 L C 2.099 178.969 176.870 0.000 0.000 1.153 18 L CA 0.506 55.347 54.840 0.001 0.000 0.851 18 L CB 0.024 42.083 42.059 0.001 0.000 0.959 18 L HN 0.140 nan 8.230 nan 0.000 0.451 19 Q N -0.413 119.385 119.800 -0.003 0.000 2.391 19 Q HA -0.100 4.240 4.340 0.000 0.000 0.211 19 Q C 1.839 177.838 176.000 -0.002 0.000 0.908 19 Q CA 0.604 56.405 55.803 -0.003 0.000 0.920 19 Q CB 0.363 29.098 28.738 -0.006 0.000 1.056 19 Q HN 0.333 nan 8.270 nan 0.000 0.523 20 E N -0.905 119.294 120.200 -0.002 0.000 2.482 20 E HA -0.022 4.328 4.350 0.000 0.000 0.196 20 E C 0.814 177.414 176.600 -0.000 0.000 1.047 20 E CA 0.276 56.675 56.400 -0.002 0.000 0.869 20 E CB 0.331 30.030 29.700 -0.003 0.000 0.836 20 E HN 0.341 nan 8.360 nan 0.000 0.520 21 L N -1.786 119.438 121.223 0.002 0.000 2.783 21 L HA 0.416 4.756 4.340 0.000 0.000 0.174 21 L C 1.339 178.213 176.870 0.006 0.000 1.235 21 L CA 0.358 55.201 54.840 0.004 0.000 0.862 21 L CB 0.157 42.220 42.059 0.006 0.000 1.249 21 L HN 0.229 nan 8.230 nan 0.000 0.518 22 G N -1.089 107.716 108.800 0.008 0.000 2.217 22 G HA2 0.313 4.273 3.960 0.000 0.000 0.173 22 G HA3 0.313 4.273 3.960 0.000 0.000 0.173 22 G C -0.266 174.644 174.900 0.017 0.000 1.324 22 G CA -0.362 44.744 45.100 0.010 0.000 1.225 22 G HN 0.943 nan 8.290 nan 0.000 0.494 23 A N -2.355 120.477 122.820 0.020 0.000 6.082 23 A HA 0.423 4.743 4.320 0.000 0.000 0.269 23 A C 1.020 178.623 177.584 0.031 0.000 2.078 23 A CA 2.631 54.686 52.037 0.029 0.000 0.711 23 A CB -1.974 17.048 19.000 0.037 0.000 1.114 23 A HN 2.960 nan 8.150 nan 0.000 0.371 24 T N -1.830 112.750 114.554 0.043 0.000 2.887 24 T HA 0.752 5.102 4.350 0.000 0.000 0.288 24 T C -0.399 174.335 174.700 0.057 0.000 1.021 24 T CA -0.314 61.812 62.100 0.043 0.000 1.000 24 T CB 1.519 70.414 68.868 0.046 0.000 1.034 24 T HN 1.006 nan 8.240 nan 0.000 0.467 25 R N 1.447 121.970 120.500 0.039 0.000 2.532 25 R HA 0.582 4.922 4.340 0.000 0.000 0.295 25 R C -0.896 175.422 176.300 0.029 0.000 0.968 25 R CA -1.092 55.025 56.100 0.029 0.000 0.916 25 R CB 1.389 31.683 30.300 -0.009 0.000 1.124 25 R HN 0.492 nan 8.270 nan 0.000 0.463 26 L N 3.820 125.061 121.223 0.030 0.000 2.397 26 L HA 0.177 4.517 4.340 0.000 0.000 0.263 26 L C -0.674 176.155 176.870 -0.068 0.000 1.136 26 L CA -0.393 54.481 54.840 0.057 0.000 1.019 26 L CB 0.980 43.206 42.059 0.277 0.000 1.352 26 L HN 0.416 nan 8.230 nan 0.000 0.420 27 V N 4.955 124.859 119.914 -0.017 0.000 2.450 27 V HA -0.071 4.049 4.120 0.000 0.000 0.264 27 V C 0.802 176.946 176.094 0.084 0.000 0.996 27 V CA 0.255 62.557 62.300 0.003 0.000 1.138 27 V CB 0.338 32.175 31.823 0.022 0.000 1.051 27 V HN 0.492 nan 8.190 nan 0.000 0.470 28 V N 6.703 126.652 119.914 0.058 0.000 2.153 28 V HA 0.166 4.286 4.120 0.000 0.000 0.250 28 V C 0.694 176.932 176.094 0.240 0.000 1.334 28 V CA -0.382 62.016 62.300 0.164 0.000 1.249 28 V CB -0.288 31.652 31.823 0.196 0.000 1.371 28 V HN 0.899 nan 8.190 nan 0.000 0.498 29 H N 6.554 125.742 119.070 0.198 0.000 3.015 29 H HA 0.219 4.775 4.556 0.000 0.000 0.268 29 H C 0.571 175.958 175.328 0.099 0.000 1.113 29 H CA -0.277 55.922 56.048 0.251 0.000 1.479 29 H CB 0.382 30.271 29.762 0.213 0.000 1.493 29 H HN 0.682 nan 8.280 nan 0.000 0.486 30 R N 3.399 123.483 120.500 -0.693 0.000 2.615 30 R HA 0.175 4.515 4.340 0.000 0.000 0.270 30 R C -0.718 175.231 176.300 -0.585 0.000 1.081 30 R CA -0.051 55.595 56.100 -0.756 0.000 1.154 30 R CB 0.940 30.505 30.300 -1.225 0.000 1.063 30 R HN 0.683 nan 8.270 nan 0.000 0.519 31 T N 2.121 116.502 114.554 -0.287 0.000 3.047 31 T HA 0.278 4.628 4.350 0.000 0.000 0.340 31 T C -2.394 172.274 174.700 -0.054 0.000 1.421 31 T CA -1.425 60.609 62.100 -0.111 0.000 1.090 31 T CB 1.766 70.670 68.868 0.061 0.000 1.292 31 T HN 0.423 nan 8.240 nan 0.000 0.480 32 P HA -0.040 nan 4.420 nan 0.000 0.217 32 P C 1.052 178.375 177.300 0.037 0.000 1.148 32 P CA 1.090 64.216 63.100 0.042 0.000 0.834 32 P CB 0.183 31.924 31.700 0.068 0.000 0.783 33 R N -3.223 117.266 120.500 -0.018 0.000 2.373 33 R HA 0.148 4.488 4.340 0.000 0.000 0.221 33 R C 0.200 176.168 176.300 -0.554 0.000 0.893 33 R CA 0.218 56.182 56.100 -0.227 0.000 1.049 33 R CB 0.435 30.722 30.300 -0.021 0.000 1.119 33 R HN 0.264 nan 8.270 nan 0.000 0.535 34 H N -1.618 117.292 119.070 -0.268 0.000 3.038 34 H HA 0.527 5.083 4.556 0.000 0.000 0.289 34 H C -1.152 173.945 175.328 -0.385 0.000 1.510 34 H CA -0.627 55.199 56.048 -0.369 0.000 1.227 34 H CB 1.577 31.095 29.762 -0.408 0.000 1.880 34 H HN -0.186 nan 8.280 nan 0.000 0.594 35 I N 0.742 121.063 120.570 -0.416 0.000 2.787 35 I HA 0.218 4.388 4.170 0.000 0.000 0.294 35 I C -1.382 174.423 176.117 -0.520 0.000 1.365 35 I CA -0.592 60.497 61.300 -0.351 0.000 1.029 35 I CB 1.591 39.466 38.000 -0.209 0.000 1.313 35 I HN 0.588 nan 8.210 nan 0.000 0.431 36 Y N 2.768 123.089 120.300 0.035 0.000 2.662 36 Y HA 0.887 5.437 4.550 0.000 0.000 0.335 36 Y C 0.182 176.126 175.900 0.073 0.000 1.066 36 Y CA -0.988 57.153 58.100 0.068 0.000 1.116 36 Y CB 2.073 40.601 38.460 0.114 0.000 1.308 36 Y HN 0.645 nan 8.280 nan 0.000 0.502 37 A N 1.237 124.212 122.820 0.259 0.000 2.580 37 A HA 0.624 4.944 4.320 0.000 0.000 0.301 37 A C -1.846 175.819 177.584 0.135 0.000 1.054 37 A CA -0.846 51.296 52.037 0.176 0.000 0.751 37 A CB 1.257 20.344 19.000 0.144 0.000 1.275 37 A HN 0.670 nan 8.150 nan 0.000 0.403 38 Q N 0.696 120.559 119.800 0.105 0.000 2.482 38 Q HA 0.729 5.069 4.340 0.000 0.000 0.286 38 Q C -1.584 174.451 176.000 0.059 0.000 1.007 38 Q CA -1.106 54.739 55.803 0.071 0.000 0.801 38 Q CB 2.079 30.846 28.738 0.049 0.000 1.455 38 Q HN 0.607 nan 8.270 nan 0.000 0.398 39 V N 2.262 122.204 119.914 0.047 0.000 2.398 39 V HA 0.481 4.601 4.120 0.000 0.000 0.286 39 V C -0.446 175.665 176.094 0.028 0.000 1.026 39 V CA -0.430 61.896 62.300 0.044 0.000 0.868 39 V CB 1.148 32.997 31.823 0.044 0.000 0.982 39 V HN 0.628 nan 8.190 nan 0.000 0.443 40 I N 4.592 125.177 120.570 0.024 0.000 2.466 40 I HA 0.503 4.673 4.170 0.000 0.000 0.279 40 I C 0.704 176.829 176.117 0.014 0.000 1.033 40 I CA -0.550 60.757 61.300 0.013 0.000 1.123 40 I CB 1.529 39.531 38.000 0.003 0.000 1.237 40 I HN 0.675 nan 8.210 nan 0.000 0.460 41 A N 7.541 130.369 122.820 0.014 0.000 2.583 41 A HA 0.174 4.494 4.320 0.000 0.000 0.231 41 A C -2.061 175.528 177.584 0.009 0.000 1.065 41 A CA -0.587 51.458 52.037 0.013 0.000 0.760 41 A CB -0.596 18.410 19.000 0.011 0.000 1.001 41 A HN 0.511 nan 8.150 nan 0.000 0.509 42 P HA -0.011 nan 4.420 nan 0.000 0.229 42 P C -0.072 177.229 177.300 0.002 0.000 1.597 42 P CA 1.054 64.157 63.100 0.006 0.000 1.030 42 P CB -0.266 31.439 31.700 0.007 0.000 1.897 43 N N -0.505 118.194 118.700 -0.001 0.000 1.895 43 N HA 0.028 4.768 4.740 0.000 0.000 0.243 43 N C 1.221 176.726 175.510 -0.008 0.000 1.350 43 N CA 0.827 53.875 53.050 -0.004 0.000 0.789 43 N CB -0.350 38.136 38.487 -0.003 0.000 1.195 43 N HN 0.219 nan 8.380 nan 0.000 0.489 44 G N 0.284 109.078 108.800 -0.009 0.000 2.363 44 G HA2 -0.383 3.577 3.960 0.000 0.000 0.238 44 G HA3 -0.383 3.577 3.960 0.000 0.000 0.238 44 G C 0.972 175.862 174.900 -0.017 0.000 1.062 44 G CA 1.157 46.248 45.100 -0.015 0.000 0.629 44 G HN 0.722 nan 8.290 nan 0.000 0.514 45 S N 0.567 116.259 115.700 -0.013 0.000 2.310 45 S HA 0.114 4.584 4.470 0.000 0.000 0.201 45 S C 1.049 175.642 174.600 -0.012 0.000 1.032 45 S CA 1.322 59.514 58.200 -0.014 0.000 0.993 45 S CB -0.309 62.884 63.200 -0.011 0.000 0.970 45 S HN 0.656 nan 8.310 nan 0.000 0.446 46 E N 1.273 121.469 120.200 -0.007 0.000 2.480 46 E HA 0.064 4.414 4.350 0.000 0.000 0.258 46 E C -1.234 175.365 176.600 -0.002 0.000 0.984 46 E CA -0.129 56.269 56.400 -0.004 0.000 0.930 46 E CB 0.473 30.173 29.700 -0.000 0.000 0.936 46 E HN 0.265 nan 8.360 nan 0.000 0.466 47 V N 7.998 127.911 119.914 -0.002 0.000 2.247 47 V HA 0.042 4.162 4.120 0.000 0.000 0.262 47 V C 1.439 177.538 176.094 0.008 0.000 1.096 47 V CA -0.215 62.086 62.300 0.002 0.000 0.895 47 V CB 0.304 32.126 31.823 -0.002 0.000 1.141 47 V HN 0.832 nan 8.190 nan 0.000 0.478 48 L N 3.396 124.626 121.223 0.012 0.000 1.951 48 L HA -0.141 4.199 4.340 0.000 0.000 0.222 48 L C 0.798 177.679 176.870 0.018 0.000 1.078 48 L CA 1.830 56.680 54.840 0.015 0.000 0.778 48 L CB -0.109 41.961 42.059 0.019 0.000 0.893 48 L HN 0.466 nan 8.230 nan 0.000 0.436 49 V N -2.580 117.348 119.914 0.024 0.000 3.074 49 V HA 0.854 4.974 4.120 0.000 0.000 0.314 49 V C -0.607 175.506 176.094 0.032 0.000 1.117 49 V CA -0.503 61.813 62.300 0.027 0.000 1.014 49 V CB 1.615 33.455 31.823 0.029 0.000 1.057 49 V HN 0.243 nan 8.190 nan 0.000 0.438 50 A N 1.172 124.014 122.820 0.036 0.000 2.534 50 A HA 0.854 5.174 4.320 0.000 0.000 0.300 50 A C -0.834 176.781 177.584 0.052 0.000 1.054 50 A CA 0.179 52.244 52.037 0.047 0.000 0.858 50 A CB 0.976 20.002 19.000 0.042 0.000 1.333 50 A HN 1.994 nan 8.150 nan 0.000 0.391 51 A N 1.568 124.425 122.820 0.062 0.000 2.371 51 A HA 0.976 5.296 4.320 0.000 0.000 0.311 51 A C 0.046 177.673 177.584 0.072 0.000 1.068 51 A CA 0.042 52.112 52.037 0.055 0.000 0.744 51 A CB 1.573 20.593 19.000 0.034 0.000 1.239 51 A HN 1.430 nan 8.150 nan 0.000 0.435 52 S N -0.706 115.031 115.700 0.062 0.000 3.341 52 S HA 0.650 5.120 4.470 0.000 0.000 0.326 52 S C 1.167 175.750 174.600 -0.029 0.000 1.178 52 S CA 0.352 58.575 58.200 0.038 0.000 1.002 52 S CB 0.959 64.263 63.200 0.173 0.000 1.385 52 S HN 1.185 nan 8.310 nan 0.000 0.710 53 T N -1.722 112.776 114.554 -0.094 0.000 3.058 53 T HA 0.151 4.501 4.350 0.000 0.000 0.247 53 T C 1.648 176.355 174.700 0.013 0.000 0.987 53 T CA 0.835 62.895 62.100 -0.066 0.000 1.062 53 T CB -0.592 68.201 68.868 -0.125 0.000 1.048 53 T HN 0.229 nan 8.240 nan 0.000 0.468 54 V N 1.927 121.863 119.914 0.037 0.000 2.688 54 V HA -0.028 4.092 4.120 0.000 0.000 0.256 54 V C 0.808 176.929 176.094 0.044 0.000 1.084 54 V CA 1.281 63.615 62.300 0.056 0.000 1.103 54 V CB -0.945 30.867 31.823 -0.019 0.000 0.688 54 V HN 0.586 nan 8.190 nan 0.000 0.480 55 E N 0.178 120.402 120.200 0.040 0.000 2.436 55 E HA -0.044 4.306 4.350 0.000 0.000 0.262 55 E C 1.040 177.652 176.600 0.021 0.000 1.063 55 E CA -0.137 56.281 56.400 0.031 0.000 0.944 55 E CB 0.300 30.018 29.700 0.030 0.000 0.950 55 E HN 0.093 nan 8.360 nan 0.000 0.444 56 K N 1.663 122.073 120.400 0.017 0.000 2.217 56 K HA -0.048 4.272 4.320 0.000 0.000 0.202 56 K C 1.138 177.743 176.600 0.007 0.000 1.051 56 K CA 0.768 57.063 56.287 0.012 0.000 0.952 56 K CB -0.024 32.483 32.500 0.011 0.000 0.736 56 K HN 0.540 nan 8.250 nan 0.000 0.453 57 A N 0.577 123.401 122.820 0.007 0.000 2.281 57 A HA 0.120 4.440 4.320 0.000 0.000 0.231 57 A C 1.047 178.630 177.584 -0.002 0.000 1.317 57 A CA 0.337 52.376 52.037 0.003 0.000 0.959 57 A CB -0.325 18.678 19.000 0.005 0.000 0.900 57 A HN 0.235 nan 8.150 nan 0.000 0.497 58 I N -2.905 117.662 120.570 -0.004 0.000 5.010 58 I HA 0.135 4.305 4.170 0.000 0.000 0.329 58 I C 2.229 178.337 176.117 -0.016 0.000 1.229 58 I CA 0.862 62.155 61.300 -0.013 0.000 1.399 58 I CB -0.320 37.668 38.000 -0.020 0.000 1.459 58 I HN 0.100 nan 8.210 nan 0.000 0.500 59 A N 0.689 123.503 122.820 -0.009 0.000 2.024 59 A HA -0.190 4.130 4.320 0.000 0.000 0.220 59 A C 2.137 179.716 177.584 -0.008 0.000 1.164 59 A CA 1.668 53.699 52.037 -0.010 0.000 0.643 59 A CB -0.410 18.591 19.000 0.002 0.000 0.806 59 A HN 0.374 nan 8.150 nan 0.000 0.451 60 E N -0.434 119.762 120.200 -0.006 0.000 2.012 60 E HA -0.213 4.137 4.350 0.000 0.000 0.197 60 E C 1.509 178.105 176.600 -0.007 0.000 1.007 60 E CA 1.423 57.820 56.400 -0.005 0.000 0.816 60 E CB -0.183 29.515 29.700 -0.003 0.000 0.762 60 E HN 0.795 nan 8.360 nan 0.000 0.451 61 Q N 0.431 120.225 119.800 -0.010 0.000 2.375 61 Q HA 0.138 4.478 4.340 0.000 0.000 0.316 61 Q C -0.830 175.161 176.000 -0.015 0.000 0.927 61 Q CA -0.199 55.597 55.803 -0.011 0.000 1.029 61 Q CB 0.228 28.960 28.738 -0.011 0.000 1.202 61 Q HN -0.023 nan 8.270 nan 0.000 0.431 62 L N 1.376 122.589 121.223 -0.018 0.000 2.316 62 L HA 0.327 4.667 4.340 0.000 0.000 0.280 62 L C 0.359 177.219 176.870 -0.016 0.000 1.006 62 L CA 0.042 54.866 54.840 -0.027 0.000 0.836 62 L CB 1.489 43.521 42.059 -0.046 0.000 1.221 62 L HN 0.161 nan 8.230 nan 0.000 0.418 63 K N 4.833 125.234 120.400 0.002 0.000 2.067 63 K HA -0.049 4.271 4.320 0.000 0.000 0.203 63 K C -0.810 175.844 176.600 0.090 0.000 1.048 63 K CA 0.966 57.273 56.287 0.033 0.000 0.954 63 K CB 0.230 32.749 32.500 0.032 0.000 0.737 63 K HN 0.569 nan 8.250 nan 0.000 0.444 64 Y N 0.561 120.807 120.300 -0.091 0.000 2.330 64 Y HA 0.122 4.672 4.550 0.000 0.000 0.324 64 Y C 0.204 176.005 175.900 -0.165 0.000 1.093 64 Y CA -0.595 57.430 58.100 -0.126 0.000 1.103 64 Y CB 1.434 39.832 38.460 -0.104 0.000 1.183 64 Y HN 0.082 nan 8.280 nan 0.000 0.433 65 T N 0.732 114.909 114.554 -0.628 0.000 3.139 65 T HA 0.126 4.476 4.350 0.000 0.000 0.267 65 T C 0.773 175.178 174.700 -0.490 0.000 1.164 65 T CA 0.855 62.623 62.100 -0.553 0.000 1.075 65 T CB -0.353 68.041 68.868 -0.790 0.000 0.904 65 T HN 0.835 nan 8.240 nan 0.000 0.540 66 G N 0.676 109.192 108.800 -0.474 0.000 3.405 66 G HA2 0.546 4.506 3.960 0.000 0.000 0.318 66 G HA3 0.546 4.506 3.960 0.000 0.000 0.318 66 G C -1.055 173.908 174.900 0.105 0.000 1.597 66 G CA -0.679 44.313 45.100 -0.179 0.000 1.022 66 G HN 0.316 nan 8.290 nan 0.000 0.506 67 N N 0.746 119.460 118.700 0.024 0.000 3.116 67 N HA 0.196 4.936 4.740 0.000 0.000 0.244 67 N C 1.066 176.566 175.510 -0.017 0.000 1.485 67 N CA -0.704 52.368 53.050 0.038 0.000 0.884 67 N CB 1.399 39.930 38.487 0.074 0.000 1.415 67 N HN 0.072 nan 8.380 nan 0.000 0.524 68 K N 0.372 120.759 120.400 -0.022 0.000 2.071 68 K HA -0.238 4.082 4.320 0.000 0.000 0.217 68 K C 0.481 177.055 176.600 -0.044 0.000 1.054 68 K CA 2.697 58.960 56.287 -0.040 0.000 0.937 68 K CB -0.397 32.080 32.500 -0.038 0.000 0.719 68 K HN 0.585 nan 8.250 nan 0.000 0.454 69 D N -0.243 120.136 120.400 -0.035 0.000 2.081 69 D HA -0.122 4.518 4.640 0.000 0.000 0.194 69 D C 1.916 178.186 176.300 -0.049 0.000 0.986 69 D CA 1.829 55.806 54.000 -0.038 0.000 0.837 69 D CB -0.915 39.867 40.800 -0.029 0.000 0.985 69 D HN 0.344 nan 8.370 nan 0.000 0.448 70 A N 1.198 123.985 122.820 -0.055 0.000 1.894 70 A HA -0.226 4.094 4.320 0.000 0.000 0.220 70 A C 1.864 179.400 177.584 -0.080 0.000 1.237 70 A CA 2.596 54.585 52.037 -0.081 0.000 0.660 70 A CB -1.160 17.771 19.000 -0.115 0.000 0.835 70 A HN 0.295 nan 8.150 nan 0.000 0.461 71 A N -1.989 120.784 122.820 -0.078 0.000 2.958 71 A HA 0.567 4.887 4.320 0.000 0.000 0.247 71 A C 0.913 178.455 177.584 -0.070 0.000 1.679 71 A CA 1.099 53.092 52.037 -0.072 0.000 1.345 71 A CB -1.098 17.857 19.000 -0.076 0.000 1.013 71 A HN 1.749 nan 8.150 nan 0.000 0.641 72 A N -1.437 121.343 122.820 -0.067 0.000 2.031 72 A HA 0.422 4.742 4.320 0.000 0.000 0.159 72 A C 1.767 179.316 177.584 -0.058 0.000 2.021 72 A CA 0.983 52.978 52.037 -0.070 0.000 1.557 72 A CB -1.148 17.812 19.000 -0.067 0.000 1.617 72 A HN 1.310 nan 8.150 nan 0.000 0.297 73 A N 0.362 123.150 122.820 -0.052 0.000 1.873 73 A HA 0.139 4.459 4.320 0.000 0.000 0.215 73 A C 1.928 179.488 177.584 -0.040 0.000 1.186 73 A CA 2.064 54.075 52.037 -0.043 0.000 0.616 73 A CB -0.944 18.030 19.000 -0.043 0.000 0.823 73 A HN 0.876 nan 8.150 nan 0.000 0.442 74 V N 0.195 120.083 119.914 -0.044 0.000 2.688 74 V HA -0.193 3.927 4.120 0.000 0.000 0.256 74 V C 2.619 178.697 176.094 -0.027 0.000 1.084 74 V CA 1.702 63.984 62.300 -0.030 0.000 1.103 74 V CB -1.426 30.381 31.823 -0.027 0.000 0.688 74 V HN 0.622 nan 8.190 nan 0.000 0.480 75 G N 0.155 108.927 108.800 -0.047 0.000 2.403 75 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 75 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 75 G C 1.556 176.424 174.900 -0.054 0.000 1.154 75 G CA 0.865 45.924 45.100 -0.068 0.000 0.784 75 G HN 0.503 nan 8.290 nan 0.000 0.538 76 K N 1.238 121.614 120.400 -0.041 0.000 2.147 76 K HA 0.182 4.502 4.320 0.000 0.000 0.205 76 K C 2.468 179.056 176.600 -0.019 0.000 1.049 76 K CA 1.522 57.791 56.287 -0.029 0.000 0.936 76 K CB -0.474 32.011 32.500 -0.025 0.000 0.722 76 K HN 0.182 nan 8.250 nan 0.000 0.446 77 A N -0.005 122.806 122.820 -0.016 0.000 1.835 77 A HA -0.020 4.300 4.320 0.000 0.000 0.213 77 A C 2.266 179.851 177.584 0.001 0.000 1.210 77 A CA 1.494 53.528 52.037 -0.005 0.000 0.605 77 A CB -0.870 18.129 19.000 -0.001 0.000 0.860 77 A HN 0.069 nan 8.150 nan 0.000 0.447 78 V N 0.444 120.360 119.914 0.003 0.000 2.380 78 V HA -0.296 3.824 4.120 0.000 0.000 0.251 78 V C 3.025 179.121 176.094 0.004 0.000 1.063 78 V CA 2.032 64.340 62.300 0.013 0.000 1.055 78 V CB -1.450 30.387 31.823 0.022 0.000 0.657 78 V HN 0.620 nan 8.190 nan 0.000 0.455 79 A N -0.243 122.568 122.820 -0.014 0.000 1.865 79 A HA -0.227 4.093 4.320 0.000 0.000 0.217 79 A C 2.246 179.832 177.584 0.002 0.000 1.191 79 A CA 1.851 53.881 52.037 -0.012 0.000 0.623 79 A CB -0.460 18.524 19.000 -0.026 0.000 0.826 79 A HN 0.556 nan 8.150 nan 0.000 0.444 80 E N -0.161 120.040 120.200 0.001 0.000 2.051 80 E HA -0.184 4.166 4.350 0.000 0.000 0.192 80 E C 2.282 178.888 176.600 0.010 0.000 0.991 80 E CA 1.223 57.627 56.400 0.005 0.000 0.799 80 E CB -0.356 29.346 29.700 0.003 0.000 0.748 80 E HN 0.618 nan 8.360 nan 0.000 0.449 81 R N 0.658 121.165 120.500 0.012 0.000 2.081 81 R HA -0.030 4.310 4.340 0.000 0.000 0.235 81 R C 2.307 178.619 176.300 0.020 0.000 1.131 81 R CA 1.175 57.285 56.100 0.016 0.000 0.960 81 R CB -0.341 29.970 30.300 0.019 0.000 0.856 81 R HN 0.077 nan 8.270 nan 0.000 0.436 82 A N 0.943 123.777 122.820 0.023 0.000 2.119 82 A HA -0.073 4.247 4.320 0.000 0.000 0.217 82 A C 1.947 179.547 177.584 0.028 0.000 1.153 82 A CA 0.728 52.783 52.037 0.030 0.000 0.692 82 A CB -0.120 18.902 19.000 0.037 0.000 0.799 82 A HN 0.228 nan 8.150 nan 0.000 0.458 83 L N -1.291 119.946 121.223 0.022 0.000 2.477 83 L HA 0.132 4.472 4.340 0.000 0.000 0.220 83 L C 1.970 178.851 176.870 0.017 0.000 1.106 83 L CA 1.220 56.072 54.840 0.020 0.000 0.851 83 L CB -0.179 41.890 42.059 0.017 0.000 0.994 83 L HN 0.334 nan 8.230 nan 0.000 0.462 84 E N 0.415 120.625 120.200 0.016 0.000 2.007 84 E HA -0.196 4.154 4.350 0.000 0.000 0.194 84 E C 1.685 178.293 176.600 0.014 0.000 0.999 84 E CA 1.224 57.632 56.400 0.014 0.000 0.811 84 E CB 0.085 29.792 29.700 0.013 0.000 0.762 84 E HN 0.301 nan 8.360 nan 0.000 0.450 85 K N -0.861 119.548 120.400 0.016 0.000 2.432 85 K HA 0.005 4.325 4.320 0.000 0.000 0.196 85 K C 1.201 177.811 176.600 0.016 0.000 1.038 85 K CA 0.827 57.123 56.287 0.015 0.000 0.986 85 K CB 0.287 32.797 32.500 0.016 0.000 0.782 85 K HN 0.401 nan 8.250 nan 0.000 0.485 86 G N 1.402 110.214 108.800 0.019 0.000 2.159 86 G HA2 -0.168 3.792 3.960 0.000 0.000 0.227 86 G HA3 -0.168 3.792 3.960 0.000 0.000 0.227 86 G C 0.212 175.126 174.900 0.025 0.000 0.986 86 G CA -0.228 44.884 45.100 0.020 0.000 0.651 86 G HN 0.185 nan 8.290 nan 0.000 0.523 87 I N 2.222 122.808 120.570 0.027 0.000 2.553 87 I HA 0.137 4.307 4.170 0.000 0.000 0.295 87 I C 1.144 177.285 176.117 0.042 0.000 1.128 87 I CA 0.571 61.891 61.300 0.033 0.000 2.128 87 I CB -1.254 36.766 38.000 0.033 0.000 1.543 87 I HN 0.499 nan 8.210 nan 0.000 0.970 88 K N 3.573 123.998 120.400 0.041 0.000 2.110 88 K HA 0.381 4.701 4.320 0.000 0.000 0.263 88 K C -0.108 176.527 176.600 0.058 0.000 0.975 88 K CA -0.666 55.651 56.287 0.051 0.000 0.895 88 K CB 2.133 34.659 32.500 0.044 0.000 1.060 88 K HN 0.332 nan 8.250 nan 0.000 0.448 89 D N 0.896 121.343 120.400 0.079 0.000 5.896 89 D HA -0.156 4.484 4.640 0.000 0.000 0.234 89 D C -0.810 175.540 176.300 0.084 0.000 1.700 89 D CA 0.854 54.904 54.000 0.082 0.000 1.455 89 D CB -0.184 40.648 40.800 0.053 0.000 0.624 89 D HN 0.591 nan 8.370 nan 0.000 0.340 90 V N 0.366 120.348 119.914 0.115 0.000 4.318 90 V HA 0.770 4.890 4.120 0.000 0.000 0.317 90 V C -0.306 175.869 176.094 0.136 0.000 1.676 90 V CA -0.128 62.237 62.300 0.108 0.000 0.863 90 V CB 1.346 33.234 31.823 0.109 0.000 1.083 90 V HN 0.613 nan 8.190 nan 0.000 0.468 91 S N 0.138 115.932 115.700 0.156 0.000 2.549 91 S HA 0.778 5.248 4.470 0.000 0.000 0.280 91 S C -1.513 173.250 174.600 0.271 0.000 1.109 91 S CA -0.127 58.182 58.200 0.182 0.000 0.905 91 S CB 1.951 65.210 63.200 0.098 0.000 1.081 91 S HN 0.805 nan 8.310 nan 0.000 0.477 92 F N 3.393 123.450 119.950 0.178 0.000 2.361 92 F HA 0.330 4.857 4.527 0.000 0.000 0.364 92 F C -0.069 175.813 175.800 0.137 0.000 1.120 92 F CA -0.915 57.204 58.000 0.197 0.000 1.102 92 F CB 0.534 39.745 39.000 0.352 0.000 1.183 92 F HN 0.505 nan 8.300 nan 0.000 0.476 93 D N 6.851 126.991 120.400 -0.433 0.000 2.411 93 D HA 0.086 4.726 4.640 0.000 0.000 0.225 93 D C 1.227 177.204 176.300 -0.539 0.000 1.156 93 D CA -0.293 53.503 54.000 -0.340 0.000 0.874 93 D CB 0.746 41.444 40.800 -0.171 0.000 1.034 93 D HN 0.820 nan 8.370 nan 0.000 0.502 94 R N 1.531 121.835 120.500 -0.327 0.000 2.241 94 R HA -0.051 4.289 4.340 0.000 0.000 0.224 94 R C 0.501 176.856 176.300 0.092 0.000 1.101 94 R CA 0.350 56.401 56.100 -0.082 0.000 0.995 94 R CB -0.256 30.191 30.300 0.245 0.000 0.870 94 R HN 0.263 nan 8.270 nan 0.000 0.463 95 S N -0.402 115.303 115.700 0.009 0.000 3.867 95 S HA -0.091 4.379 4.470 0.000 0.000 0.334 95 S C 1.005 175.509 174.600 -0.161 0.000 1.069 95 S CA 0.677 58.886 58.200 0.014 0.000 0.977 95 S CB -1.775 61.547 63.200 0.203 0.000 0.889 95 S HN 1.012 nan 8.310 nan 0.000 0.484 96 G N -0.162 108.570 108.800 -0.114 0.000 2.435 96 G HA2 -0.361 3.599 3.960 0.000 0.000 0.245 96 G HA3 -0.361 3.599 3.960 0.000 0.000 0.245 96 G C 0.074 174.885 174.900 -0.148 0.000 1.073 96 G CA 0.370 45.361 45.100 -0.181 0.000 0.638 96 G HN 0.770 nan 8.290 nan 0.000 0.521 97 F N 2.159 122.144 119.950 0.059 0.000 2.572 97 F HA 0.494 5.021 4.527 0.000 0.000 0.370 97 F C 1.112 176.979 175.800 0.113 0.000 1.103 97 F CA 0.062 58.105 58.000 0.072 0.000 1.286 97 F CB 0.470 39.512 39.000 0.071 0.000 1.105 97 F HN 0.265 nan 8.300 nan 0.000 0.583 98 Q N 1.662 121.636 119.800 0.290 0.000 2.369 98 Q HA -0.103 4.237 4.340 0.000 0.000 0.295 98 Q C -0.560 175.644 176.000 0.339 0.000 1.075 98 Q CA 0.418 56.374 55.803 0.255 0.000 0.941 98 Q CB 0.123 28.966 28.738 0.175 0.000 1.260 98 Q HN 0.600 nan 8.270 nan 0.000 0.417 99 Y N 4.400 124.839 120.300 0.232 0.000 2.930 99 Y HA 0.055 4.605 4.550 0.000 0.000 0.386 99 Y C 0.359 176.394 175.900 0.225 0.000 1.185 99 Y CA 0.318 58.566 58.100 0.247 0.000 1.922 99 Y CB -0.125 38.481 38.460 0.244 0.000 2.006 99 Y HN 0.799 nan 8.280 nan 0.000 0.431 100 H N -0.859 118.204 119.070 -0.011 0.000 3.266 100 H HA 0.345 4.901 4.556 0.000 0.000 0.246 100 H C 0.726 176.010 175.328 -0.072 0.000 0.998 100 H CA 0.972 57.006 56.048 -0.022 0.000 1.152 100 H CB 0.632 30.423 29.762 0.049 0.000 1.466 100 H HN 0.595 nan 8.280 nan 0.000 0.481 101 G N 0.608 109.376 108.800 -0.053 0.000 3.244 101 G HA2 0.146 4.106 3.960 0.000 0.000 0.197 101 G HA3 0.146 4.106 3.960 0.000 0.000 0.197 101 G C 0.967 175.797 174.900 -0.118 0.000 1.531 101 G CA -0.401 44.634 45.100 -0.109 0.000 0.747 101 G HN 0.112 nan 8.290 nan 0.000 0.763 102 R N -0.312 120.148 120.500 -0.067 0.000 2.154 102 R HA -0.125 4.215 4.340 0.000 0.000 0.248 102 R C 2.445 178.696 176.300 -0.081 0.000 1.155 102 R CA 1.569 57.622 56.100 -0.078 0.000 0.979 102 R CB -0.529 29.725 30.300 -0.076 0.000 0.869 102 R HN 0.238 nan 8.270 nan 0.000 0.452 103 V N 0.398 120.279 119.914 -0.055 0.000 2.407 103 V HA -0.208 3.912 4.120 0.000 0.000 0.245 103 V C 2.353 178.324 176.094 -0.204 0.000 1.041 103 V CA 1.553 63.864 62.300 0.017 0.000 1.040 103 V CB -0.498 31.441 31.823 0.193 0.000 0.671 103 V HN 0.348 nan 8.190 nan 0.000 0.455 104 Q N -0.190 119.343 119.800 -0.446 0.000 2.291 104 Q HA -0.173 4.167 4.340 0.000 0.000 0.206 104 Q C 2.044 177.803 176.000 -0.401 0.000 0.976 104 Q CA 1.639 56.957 55.803 -0.808 0.000 0.875 104 Q CB -0.059 28.296 28.738 -0.638 0.000 0.927 104 Q HN 0.683 nan 8.270 nan 0.000 0.450 105 A N 0.084 122.754 122.820 -0.251 0.000 1.887 105 A HA -0.038 4.282 4.320 0.000 0.000 0.210 105 A C 1.802 179.288 177.584 -0.164 0.000 1.221 105 A CA 0.440 52.376 52.037 -0.167 0.000 0.635 105 A CB -0.612 18.312 19.000 -0.127 0.000 0.881 105 A HN 0.410 nan 8.150 nan 0.000 0.456 106 L N 0.377 121.512 121.223 -0.147 0.000 2.081 106 L HA -0.169 4.171 4.340 0.000 0.000 0.212 106 L C 2.492 179.202 176.870 -0.267 0.000 1.080 106 L CA 2.100 56.858 54.840 -0.136 0.000 0.754 106 L CB -0.854 41.177 42.059 -0.047 0.000 0.893 106 L HN 0.409 nan 8.230 nan 0.000 0.433 107 A N 0.457 123.029 122.820 -0.412 0.000 1.821 107 A HA -0.260 4.060 4.320 0.000 0.000 0.215 107 A C 1.858 179.016 177.584 -0.712 0.000 1.216 107 A CA 1.752 53.270 52.037 -0.866 0.000 0.615 107 A CB -1.402 17.161 19.000 -0.729 0.000 0.862 107 A HN 0.645 nan 8.150 nan 0.000 0.450 108 D N 0.620 120.869 120.400 -0.252 0.000 2.315 108 D HA 0.028 4.668 4.640 0.000 0.000 0.211 108 D C 1.138 177.380 176.300 -0.097 0.000 0.977 108 D CA 1.044 55.034 54.000 -0.017 0.000 0.894 108 D CB -0.559 40.298 40.800 0.096 0.000 0.910 108 D HN 0.404 nan 8.370 nan 0.000 0.490 109 A N -0.428 122.293 122.820 -0.164 0.000 2.305 109 A HA 0.552 4.872 4.320 0.000 0.000 0.236 109 A C 1.265 178.756 177.584 -0.155 0.000 1.392 109 A CA 0.424 52.385 52.037 -0.127 0.000 1.205 109 A CB -0.752 18.179 19.000 -0.115 0.000 0.881 109 A HN 0.448 nan 8.150 nan 0.000 0.558 110 A N -1.207 121.500 122.820 -0.189 0.000 2.504 110 A HA 0.348 4.668 4.320 0.000 0.000 0.233 110 A C 1.204 178.741 177.584 -0.077 0.000 1.079 110 A CA 0.273 52.202 52.037 -0.180 0.000 1.080 110 A CB 0.129 18.940 19.000 -0.315 0.000 1.144 110 A HN 0.405 nan 8.150 nan 0.000 0.491 111 R N 0.296 120.808 120.500 0.020 0.000 2.383 111 R HA 0.089 4.429 4.340 0.000 0.000 0.205 111 R C 1.675 178.022 176.300 0.079 0.000 0.875 111 R CA 1.054 57.242 56.100 0.146 0.000 1.039 111 R CB 0.226 30.727 30.300 0.336 0.000 1.267 111 R HN 0.620 nan 8.270 nan 0.000 0.635 112 E N 0.071 120.299 120.200 0.046 0.000 2.016 112 E HA -0.063 4.287 4.350 0.000 0.000 0.190 112 E C 1.090 177.700 176.600 0.017 0.000 0.985 112 E CA 1.215 57.632 56.400 0.028 0.000 0.802 112 E CB -0.134 29.576 29.700 0.015 0.000 0.762 112 E HN 0.190 nan 8.360 nan 0.000 0.448 113 A N 1.116 123.940 122.820 0.005 0.000 2.460 113 A HA 0.476 4.796 4.320 0.000 0.000 0.258 113 A C 0.535 178.120 177.584 0.003 0.000 1.300 113 A CA 0.146 52.185 52.037 0.003 0.000 0.913 113 A CB 0.345 19.342 19.000 -0.005 0.000 1.031 113 A HN 0.314 nan 8.150 nan 0.000 0.512 114 G N -0.695 108.111 108.800 0.009 0.000 3.176 114 G HA2 0.540 4.500 3.960 0.000 0.000 0.272 114 G HA3 0.540 4.500 3.960 0.000 0.000 0.272 114 G C 0.054 174.975 174.900 0.036 0.000 1.349 114 G CA -0.575 44.532 45.100 0.012 0.000 0.953 114 G HN 0.327 nan 8.290 nan 0.000 0.559 115 L N -1.827 119.423 121.223 0.045 0.000 2.394 115 L HA 0.472 4.812 4.340 0.000 0.000 0.229 115 L C -0.356 176.580 176.870 0.111 0.000 1.225 115 L CA -0.187 54.694 54.840 0.067 0.000 0.829 115 L CB -0.619 41.481 42.059 0.068 0.000 1.195 115 L HN 0.280 nan 8.230 nan 0.000 0.548 116 Q N 0.864 120.729 119.800 0.108 0.000 2.421 116 Q HA 0.437 4.777 4.340 0.000 0.000 0.242 116 Q C -0.450 175.649 176.000 0.164 0.000 1.024 116 Q CA 0.069 55.943 55.803 0.117 0.000 0.891 116 Q CB 0.471 29.243 28.738 0.056 0.000 1.222 116 Q HN 0.503 nan 8.270 nan 0.000 0.483 117 F N 0.000 119.954 119.950 0.007 0.000 2.286 117 F HA 0.000 4.527 4.527 0.000 0.000 0.279 117 F CA 0.000 58.010 58.000 0.016 0.000 1.383 117 F CB 0.000 39.008 39.000 0.014 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574