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 1k6y_1_A DATA FIRST_RESID 1 DATA SEQUENCE FLDGIDKAQE EHEKYHSNWR AMASDFNLPP VVAKEIVASC DKCQLKXXXX DATA SEQUENCE XXXXXCSPGI WQLDCTHLEG KVILVAVHVA SGYIEAEVIP AETGQETAYF DATA SEQUENCE LLKLAGRWPV KTVHTDNGSN FTSTTVKAAC DWAGIKQEDX XXXXXXXXGV DATA SEQUENCE IESMNKELKK IIGQVRDQAE HLKTAVQMAV FIHNKKRKGG IGGYSAGERI DATA SEQUENCE VDIIATDIQT 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.826 175.800 0.043 0.000 0.967 1 F CA 0.000 58.030 58.000 0.050 0.000 1.383 1 F CB 0.000 39.025 39.000 0.042 0.000 1.145 2 L N 1.824 123.188 121.223 0.235 0.000 2.956 2 L HA 0.325 4.665 4.340 -0.000 0.000 0.232 2 L C -0.166 176.782 176.870 0.131 0.000 1.291 2 L CA 0.054 54.982 54.840 0.146 0.000 1.122 2 L CB -0.166 41.964 42.059 0.119 0.000 1.461 2 L HN 0.137 nan 8.230 nan 0.000 0.470 3 D N -0.350 120.131 120.400 0.134 0.000 2.876 3 D HA -0.178 4.462 4.640 -0.000 0.000 0.196 3 D C 1.625 177.981 176.300 0.093 0.000 1.014 3 D CA 1.094 55.152 54.000 0.096 0.000 1.012 3 D CB -0.810 40.032 40.800 0.070 0.000 1.080 3 D HN 0.601 nan 8.370 nan 0.000 0.438 4 G N 0.966 109.850 108.800 0.140 0.000 2.507 4 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.221 4 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.221 4 G C 1.751 176.641 174.900 -0.016 0.000 1.119 4 G CA 1.162 46.333 45.100 0.118 0.000 0.751 4 G HN 0.505 nan 8.290 nan 0.000 0.574 5 I N 0.452 121.040 120.570 0.030 0.000 2.252 5 I HA -0.099 4.071 4.170 -0.000 0.000 0.245 5 I C 2.265 178.329 176.117 -0.088 0.000 1.102 5 I CA 1.179 62.468 61.300 -0.019 0.000 1.385 5 I CB -0.176 37.868 38.000 0.073 0.000 1.064 5 I HN 0.085 nan 8.210 nan 0.000 0.414 6 D N 0.962 121.326 120.400 -0.060 0.000 2.123 6 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 6 D C 2.144 178.350 176.300 -0.157 0.000 0.976 6 D CA 1.061 55.012 54.000 -0.082 0.000 0.831 6 D CB -0.024 40.755 40.800 -0.035 0.000 0.974 6 D HN 0.301 nan 8.370 nan 0.000 0.469 7 K N 0.906 121.192 120.400 -0.191 0.000 2.063 7 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 7 K C 2.169 178.327 176.600 -0.737 0.000 1.048 7 K CA 1.161 57.267 56.287 -0.302 0.000 0.928 7 K CB -0.050 32.373 32.500 -0.129 0.000 0.713 7 K HN -0.009 nan 8.250 nan 0.000 0.442 8 A N 1.325 123.563 122.820 -0.971 0.000 1.898 8 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 8 A C 2.040 179.394 177.584 -0.382 0.000 1.181 8 A CA 1.302 52.755 52.037 -0.972 0.000 0.620 8 A CB -0.411 18.246 19.000 -0.572 0.000 0.819 8 A HN 0.305 nan 8.150 nan 0.000 0.442 9 Q N -1.127 118.521 119.800 -0.253 0.000 2.084 9 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 9 Q C 2.138 178.067 176.000 -0.118 0.000 0.978 9 Q CA 1.585 57.307 55.803 -0.135 0.000 0.844 9 Q CB -0.142 28.533 28.738 -0.106 0.000 0.898 9 Q HN 0.677 nan 8.270 nan 0.000 0.426 10 E N 1.184 121.294 120.200 -0.150 0.000 2.077 10 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 10 E C 1.675 178.180 176.600 -0.158 0.000 0.989 10 E CA 1.506 57.825 56.400 -0.134 0.000 0.800 10 E CB -0.036 29.601 29.700 -0.105 0.000 0.746 10 E HN 0.264 nan 8.360 nan 0.000 0.452 11 E N -0.743 119.383 120.200 -0.124 0.000 2.058 11 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 11 E C 2.034 178.607 176.600 -0.045 0.000 0.997 11 E CA 1.886 58.287 56.400 0.002 0.000 0.801 11 E CB -0.506 29.286 29.700 0.152 0.000 0.746 11 E HN 0.510 nan 8.360 nan 0.000 0.450 12 H N -0.569 118.424 119.070 -0.127 0.000 2.389 12 H HA -0.016 4.540 4.556 -0.000 0.000 0.299 12 H C 1.862 176.949 175.328 -0.401 0.000 1.081 12 H CA 1.749 57.699 56.048 -0.165 0.000 1.345 12 H CB 0.013 29.696 29.762 -0.133 0.000 1.393 12 H HN 0.196 nan 8.280 nan 0.000 0.520 13 E N 0.603 120.635 120.200 -0.280 0.000 2.070 13 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 13 E C 1.907 178.245 176.600 -0.436 0.000 1.004 13 E CA 1.874 58.070 56.400 -0.341 0.000 0.805 13 E CB 0.062 29.649 29.700 -0.188 0.000 0.744 13 E HN 0.497 nan 8.360 nan 0.000 0.451 14 K N -1.351 118.776 120.400 -0.455 0.000 2.021 14 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 14 K C 1.890 178.263 176.600 -0.380 0.000 1.047 14 K CA 1.448 57.422 56.287 -0.521 0.000 0.943 14 K CB -0.151 31.786 32.500 -0.938 0.000 0.725 14 K HN 0.203 nan 8.250 nan 0.000 0.439 15 Y N -0.593 119.679 120.300 -0.048 0.000 2.478 15 Y HA 0.179 4.729 4.550 0.000 0.000 0.261 15 Y C -0.186 175.712 175.900 -0.003 0.000 1.127 15 Y CA -0.165 57.939 58.100 0.007 0.000 1.288 15 Y CB -0.342 38.119 38.460 0.002 0.000 1.084 15 Y HN 0.128 nan 8.280 nan 0.000 0.530 16 H N -0.037 118.836 119.070 -0.328 0.000 2.756 16 H HA -0.136 4.420 4.556 -0.000 0.000 0.315 16 H C -0.183 174.970 175.328 -0.291 0.000 1.210 16 H CA 0.445 56.030 56.048 -0.771 0.000 1.150 16 H CB -1.527 28.012 29.762 -0.371 0.000 1.463 16 H HN 0.220 nan 8.280 nan 0.000 0.427 17 S N 1.964 117.681 115.700 0.029 0.000 2.562 17 S HA 0.060 4.530 4.470 -0.000 0.000 0.281 17 S C 1.144 175.927 174.600 0.305 0.000 1.333 17 S CA -0.488 57.832 58.200 0.199 0.000 1.052 17 S CB 1.098 64.434 63.200 0.226 0.000 0.884 17 S HN 0.569 nan 8.310 nan 0.000 0.506 18 N N 3.039 121.841 118.700 0.170 0.000 2.297 18 N HA -0.040 4.700 4.740 -0.000 0.000 0.232 18 N C 1.360 176.943 175.510 0.122 0.000 1.311 18 N CA -0.575 52.557 53.050 0.137 0.000 0.897 18 N CB 0.068 38.538 38.487 -0.027 0.000 1.137 18 N HN 0.894 nan 8.380 nan 0.000 0.449 19 W N 0.479 121.828 121.300 0.082 0.000 2.363 19 W HA -0.021 4.639 4.660 -0.000 0.000 0.296 19 W C 1.414 177.970 176.519 0.062 0.000 1.212 19 W CA 0.286 57.662 57.345 0.052 0.000 1.260 19 W CB -0.783 28.688 29.460 0.017 0.000 1.131 19 W HN 0.482 nan 8.180 nan 0.000 0.530 20 R N 1.158 121.153 120.500 -0.842 0.000 2.091 20 R HA -0.121 4.219 4.340 -0.000 0.000 0.238 20 R C 2.821 178.988 176.300 -0.223 0.000 1.136 20 R CA 2.460 58.130 56.100 -0.717 0.000 0.959 20 R CB -0.697 29.072 30.300 -0.885 0.000 0.856 20 R HN 0.237 nan 8.270 nan 0.000 0.437 21 A N 0.395 123.121 122.820 -0.156 0.000 1.902 21 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 21 A C 2.124 179.745 177.584 0.062 0.000 1.181 21 A CA 1.400 53.409 52.037 -0.047 0.000 0.623 21 A CB -0.364 18.628 19.000 -0.013 0.000 0.818 21 A HN 0.229 nan 8.150 nan 0.000 0.443 22 M N -0.724 118.975 119.600 0.166 0.000 2.200 22 M HA -0.074 4.406 4.480 -0.000 0.000 0.265 22 M C 2.516 178.984 176.300 0.280 0.000 1.066 22 M CA 1.167 56.663 55.300 0.328 0.000 1.127 22 M CB -0.356 32.416 32.600 0.287 0.000 1.379 22 M HN 0.485 nan 8.290 nan 0.000 0.420 23 A N -0.594 122.347 122.820 0.202 0.000 1.902 23 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 23 A C 2.276 179.922 177.584 0.103 0.000 1.181 23 A CA 2.274 54.417 52.037 0.177 0.000 0.623 23 A CB -0.824 18.340 19.000 0.273 0.000 0.818 23 A HN 0.438 nan 8.150 nan 0.000 0.443 24 S N -0.573 115.153 115.700 0.044 0.000 2.357 24 S HA -0.136 4.334 4.470 -0.000 0.000 0.221 24 S C 1.695 176.230 174.600 -0.107 0.000 1.031 24 S CA 1.483 59.662 58.200 -0.035 0.000 0.982 24 S CB -0.460 62.679 63.200 -0.101 0.000 0.853 24 S HN 0.542 nan 8.310 nan 0.000 0.458 25 D N 0.506 120.802 120.400 -0.174 0.000 2.117 25 D HA -0.032 4.608 4.640 -0.000 0.000 0.197 25 D C 0.912 176.806 176.300 -0.677 0.000 0.987 25 D CA 1.192 54.908 54.000 -0.474 0.000 0.829 25 D CB -0.252 40.142 40.800 -0.678 0.000 0.961 25 D HN 0.520 nan 8.370 nan 0.000 0.460 26 F N 0.085 120.034 119.950 -0.002 0.000 2.639 26 F HA 0.234 4.761 4.527 0.000 0.000 0.302 26 F C 0.211 175.994 175.800 -0.028 0.000 1.097 26 F CA -0.437 57.559 58.000 -0.007 0.000 1.294 26 F CB -0.232 38.766 39.000 -0.003 0.000 1.027 26 F HN -0.235 nan 8.300 nan 0.000 0.550 27 N N 1.712 120.442 118.700 0.050 0.000 2.727 27 N HA -0.198 4.542 4.740 -0.000 0.000 0.251 27 N C -0.908 174.570 175.510 -0.054 0.000 1.040 27 N CA 0.557 53.619 53.050 0.020 0.000 0.712 27 N CB -1.633 36.873 38.487 0.032 0.000 0.912 27 N HN 0.349 nan 8.380 nan 0.000 0.545 28 L N 0.475 121.653 121.223 -0.074 0.000 2.334 28 L HA 0.575 4.915 4.340 -0.000 0.000 0.276 28 L C -1.751 175.006 176.870 -0.189 0.000 1.014 28 L CA -1.828 52.837 54.840 -0.291 0.000 0.815 28 L CB 1.693 43.628 42.059 -0.206 0.000 1.268 28 L HN -0.128 nan 8.230 nan 0.000 0.428 29 P HA 0.146 nan 4.420 nan 0.000 0.271 29 P C -2.353 174.925 177.300 -0.037 0.000 1.218 29 P CA -1.405 61.645 63.100 -0.084 0.000 0.780 29 P CB 0.530 32.209 31.700 -0.036 0.000 0.901 30 P HA -0.220 nan 4.420 nan 0.000 0.218 30 P C 1.540 178.758 177.300 -0.136 0.000 1.154 30 P CA 1.487 64.596 63.100 0.015 0.000 0.872 30 P CB -0.370 31.323 31.700 -0.012 0.000 0.790 31 V N -1.462 118.379 119.914 -0.120 0.000 2.380 31 V HA -0.231 3.889 4.120 -0.000 0.000 0.251 31 V C 2.343 178.383 176.094 -0.089 0.000 1.063 31 V CA 2.007 64.234 62.300 -0.123 0.000 1.055 31 V CB -1.728 30.060 31.823 -0.058 0.000 0.657 31 V HN -0.006 nan 8.190 nan 0.000 0.455 32 V N 0.678 120.557 119.914 -0.057 0.000 2.270 32 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 32 V C 2.906 178.970 176.094 -0.048 0.000 1.043 32 V CA 2.001 64.274 62.300 -0.044 0.000 1.014 32 V CB -1.303 30.462 31.823 -0.096 0.000 0.645 32 V HN 0.544 nan 8.190 nan 0.000 0.447 33 A N 0.119 122.927 122.820 -0.019 0.000 1.917 33 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 33 A C 2.259 179.872 177.584 0.047 0.000 1.182 33 A CA 2.302 54.378 52.037 0.064 0.000 0.633 33 A CB -0.508 18.627 19.000 0.225 0.000 0.819 33 A HN 0.594 nan 8.150 nan 0.000 0.448 34 K N -0.673 119.685 120.400 -0.070 0.000 2.148 34 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 34 K C 1.966 178.491 176.600 -0.124 0.000 1.050 34 K CA 1.113 57.285 56.287 -0.191 0.000 0.942 34 K CB -0.090 32.115 32.500 -0.493 0.000 0.724 34 K HN 0.384 nan 8.250 nan 0.000 0.446 35 E N 1.080 121.217 120.200 -0.105 0.000 2.153 35 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 35 E C 1.921 178.468 176.600 -0.088 0.000 0.988 35 E CA 0.919 57.270 56.400 -0.082 0.000 0.811 35 E CB -0.013 29.653 29.700 -0.058 0.000 0.746 35 E HN 0.344 nan 8.360 nan 0.000 0.466 36 I N 0.168 120.673 120.570 -0.109 0.000 2.252 36 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 36 I C 2.386 178.333 176.117 -0.284 0.000 1.102 36 I CA 0.651 61.841 61.300 -0.182 0.000 1.385 36 I CB -0.258 37.618 38.000 -0.207 0.000 1.064 36 I HN -0.066 nan 8.210 nan 0.000 0.414 37 V N 1.152 120.924 119.914 -0.238 0.000 2.407 37 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 37 V C 2.729 178.789 176.094 -0.058 0.000 1.055 37 V CA 1.863 64.054 62.300 -0.180 0.000 1.049 37 V CB -1.017 30.830 31.823 0.040 0.000 0.662 37 V HN 0.479 nan 8.190 nan 0.000 0.455 38 A N -0.295 122.491 122.820 -0.057 0.000 1.877 38 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 38 A C 2.420 179.992 177.584 -0.021 0.000 1.186 38 A CA 2.181 54.200 52.037 -0.030 0.000 0.620 38 A CB -0.771 18.201 19.000 -0.046 0.000 0.822 38 A HN 0.491 nan 8.150 nan 0.000 0.443 39 S N -1.650 114.024 115.700 -0.042 0.000 2.537 39 S HA -0.065 4.405 4.470 -0.000 0.000 0.240 39 S C 0.795 175.396 174.600 0.001 0.000 0.981 39 S CA 0.517 58.702 58.200 -0.026 0.000 0.948 39 S CB -0.905 62.270 63.200 -0.041 0.000 0.759 39 S HN 0.614 nan 8.310 nan 0.000 0.531 40 C N 2.153 121.465 119.300 0.019 0.000 2.369 40 C HA 0.255 4.715 4.460 -0.000 0.000 0.358 40 C C 1.798 176.855 174.990 0.111 0.000 1.274 40 C CA -0.911 58.169 59.018 0.104 0.000 1.935 40 C CB 0.377 28.265 27.740 0.248 0.000 2.431 40 C HN 0.455 nan 8.230 nan 0.000 0.545 41 D N 2.039 122.504 120.400 0.108 0.000 2.123 41 D HA -0.067 4.574 4.640 -0.000 0.000 0.200 41 D C 1.447 177.801 176.300 0.089 0.000 0.976 41 D CA 1.296 55.344 54.000 0.081 0.000 0.831 41 D CB 0.186 41.025 40.800 0.063 0.000 0.974 41 D HN 0.699 nan 8.370 nan 0.000 0.469 42 K N -0.506 119.970 120.400 0.126 0.000 2.522 42 K HA 0.095 4.415 4.320 -0.000 0.000 0.194 42 K C 0.297 176.953 176.600 0.092 0.000 1.026 42 K CA -0.275 56.056 56.287 0.073 0.000 1.119 42 K CB 0.477 32.976 32.500 -0.001 0.000 0.856 42 K HN 0.103 nan 8.250 nan 0.000 0.513 43 C N -0.521 118.870 119.300 0.152 0.000 3.256 43 C HA 0.463 4.923 4.460 -0.000 0.000 0.361 43 C C -0.855 174.204 174.990 0.115 0.000 1.665 43 C CA -0.774 58.342 59.018 0.162 0.000 1.445 43 C CB 1.954 29.867 27.740 0.289 0.000 2.144 43 C HN 0.331 nan 8.230 nan 0.000 0.448 44 Q N -0.093 119.779 119.800 0.121 0.000 2.578 44 Q HA 0.529 4.869 4.340 -0.000 0.000 0.284 44 Q C -1.762 174.311 176.000 0.122 0.000 0.960 44 Q CA -0.542 55.318 55.803 0.094 0.000 0.809 44 Q CB 1.791 30.572 28.738 0.071 0.000 1.462 44 Q HN 0.509 nan 8.270 nan 0.000 0.392 45 L N 0.968 122.253 121.223 0.104 0.000 2.439 45 L HA 0.566 4.906 4.340 -0.000 0.000 0.259 45 L C -0.122 176.845 176.870 0.160 0.000 1.129 45 L CA -0.231 54.698 54.840 0.149 0.000 0.803 45 L CB 0.855 42.952 42.059 0.064 0.000 1.161 45 L HN 0.459 nan 8.230 nan 0.000 0.462 57 S N 6.247 121.924 115.700 -0.038 0.000 2.552 57 S HA 0.156 4.626 4.470 -0.000 0.000 0.289 57 S C -1.363 173.199 174.600 -0.063 0.000 1.304 57 S CA -0.170 58.014 58.200 -0.026 0.000 1.063 57 S CB 0.946 64.148 63.200 0.003 0.000 0.848 57 S HN 0.797 nan 8.310 nan 0.000 0.499 58 P HA 0.058 nan 4.420 nan 0.000 0.247 58 P C 0.743 178.130 177.300 0.145 0.000 1.225 58 P CA 0.472 63.605 63.100 0.055 0.000 0.768 58 P CB -0.190 31.566 31.700 0.093 0.000 1.020 59 G N -0.503 108.350 108.800 0.089 0.000 3.324 59 G HA2 0.237 4.197 3.960 -0.000 0.000 0.251 59 G HA3 0.237 4.197 3.960 -0.000 0.000 0.251 59 G C 0.378 175.409 174.900 0.217 0.000 1.072 59 G CA -0.145 45.078 45.100 0.206 0.000 0.787 59 G HN 0.180 nan 8.290 nan 0.000 0.537 60 I N 0.866 121.440 120.570 0.007 0.000 2.342 60 I HA 0.418 4.588 4.170 -0.000 0.000 0.291 60 I C -0.722 175.339 176.117 -0.094 0.000 1.010 60 I CA -0.698 60.615 61.300 0.021 0.000 1.308 60 I CB 1.025 39.026 38.000 0.001 0.000 1.400 60 I HN 0.002 nan 8.210 nan 0.000 0.488 61 W N 4.473 125.779 121.300 0.010 0.000 2.864 61 W HA 0.521 5.181 4.660 -0.000 0.000 0.343 61 W C -0.591 175.959 176.519 0.053 0.000 1.109 61 W CA -0.448 56.919 57.345 0.037 0.000 1.192 61 W CB 1.267 30.778 29.460 0.086 0.000 1.426 61 W HN 0.276 nan 8.180 nan 0.000 0.529 62 Q N 2.179 122.152 119.800 0.288 0.000 2.333 62 Q HA 0.658 4.998 4.340 -0.000 0.000 0.267 62 Q C -1.075 175.008 176.000 0.138 0.000 1.012 62 Q CA -0.849 55.050 55.803 0.160 0.000 0.824 62 Q CB 2.340 31.124 28.738 0.076 0.000 1.290 62 Q HN 0.381 nan 8.270 nan 0.000 0.449 63 L N 1.786 123.001 121.223 -0.012 0.000 2.362 63 L HA 0.655 4.995 4.340 -0.000 0.000 0.271 63 L C -0.855 175.825 176.870 -0.316 0.000 1.002 63 L CA -0.609 54.187 54.840 -0.073 0.000 0.818 63 L CB 2.004 44.039 42.059 -0.040 0.000 1.298 63 L HN 0.596 nan 8.230 nan 0.000 0.420 64 D N 0.247 120.616 120.400 -0.051 0.000 2.683 64 D HA 0.292 4.932 4.640 -0.000 0.000 0.246 64 D C -1.732 174.679 176.300 0.184 0.000 1.238 64 D CA -0.212 53.828 54.000 0.067 0.000 0.759 64 D CB 2.230 43.024 40.800 -0.009 0.000 1.349 64 D HN 0.388 nan 8.370 nan 0.000 0.426 65 C N 0.497 119.925 119.300 0.213 0.000 2.366 65 C HA 0.866 5.326 4.460 -0.000 0.000 0.345 65 C C 0.457 175.385 174.990 -0.103 0.000 1.209 65 C CA -0.197 58.813 59.018 -0.014 0.000 2.050 65 C CB 1.302 29.006 27.740 -0.060 0.000 2.359 65 C HN 0.515 nan 8.230 nan 0.000 0.527 66 T N 0.508 114.892 114.554 -0.284 0.000 2.901 66 T HA 0.609 4.959 4.350 -0.000 0.000 0.293 66 T C -1.568 172.818 174.700 -0.523 0.000 1.084 66 T CA -0.386 61.584 62.100 -0.216 0.000 1.008 66 T CB 0.831 69.655 68.868 -0.074 0.000 1.170 66 T HN 0.799 nan 8.240 nan 0.000 0.509 67 H N 0.908 119.981 119.070 0.005 0.000 2.637 67 H HA 0.845 5.401 4.556 -0.000 0.000 0.363 67 H C -1.135 174.196 175.328 0.005 0.000 1.131 67 H CA -0.690 55.359 56.048 0.003 0.000 1.183 67 H CB 1.725 31.488 29.762 0.003 0.000 1.637 67 H HN 0.403 nan 8.280 nan 0.000 0.531 68 L N 1.191 122.471 121.223 0.095 0.000 2.549 68 L HA 0.256 4.596 4.340 -0.000 0.000 0.259 68 L C -0.319 176.584 176.870 0.054 0.000 0.934 68 L CA -0.189 54.688 54.840 0.061 0.000 0.865 68 L CB 1.730 43.808 42.059 0.032 0.000 1.352 68 L HN 0.924 nan 8.230 nan 0.000 0.410 69 E N 3.313 123.541 120.200 0.047 0.000 2.539 69 E HA -0.249 4.101 4.350 -0.000 0.000 0.253 69 E C 0.977 177.603 176.600 0.044 0.000 1.145 69 E CA 0.894 57.317 56.400 0.040 0.000 0.738 69 E CB -1.306 28.416 29.700 0.037 0.000 1.308 69 E HN 1.287 nan 8.360 nan 0.000 0.409 70 G N -0.134 108.699 108.800 0.054 0.000 2.155 70 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.257 70 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.257 70 G C 0.149 175.089 174.900 0.067 0.000 0.983 70 G CA 1.086 46.219 45.100 0.055 0.000 0.676 70 G HN 0.284 nan 8.290 nan 0.000 0.528 71 K N -0.780 119.662 120.400 0.070 0.000 2.238 71 K HA 0.693 5.013 4.320 -0.000 0.000 0.239 71 K C -0.186 176.438 176.600 0.040 0.000 0.987 71 K CA -0.948 55.369 56.287 0.050 0.000 0.857 71 K CB 2.583 35.099 32.500 0.027 0.000 1.154 71 K HN 0.005 nan 8.250 nan 0.000 0.439 72 V N 3.021 122.930 119.914 -0.009 0.000 2.427 72 V HA 0.407 4.527 4.120 -0.000 0.000 0.286 72 V C -0.263 175.739 176.094 -0.153 0.000 1.034 72 V CA -0.682 61.541 62.300 -0.128 0.000 0.893 72 V CB 1.097 32.871 31.823 -0.080 0.000 0.982 72 V HN 0.567 nan 8.190 nan 0.000 0.452 73 I N 5.392 125.822 120.570 -0.233 0.000 2.436 73 I HA 0.376 4.546 4.170 -0.000 0.000 0.289 73 I C -0.853 175.140 176.117 -0.206 0.000 1.010 73 I CA -0.728 60.473 61.300 -0.165 0.000 1.098 73 I CB 1.892 39.824 38.000 -0.113 0.000 1.266 73 I HN 0.382 nan 8.210 nan 0.000 0.434 74 L N 8.566 129.639 121.223 -0.250 0.000 2.289 74 L HA 0.603 4.943 4.340 -0.000 0.000 0.285 74 L C -0.643 176.039 176.870 -0.313 0.000 1.049 74 L CA -0.186 54.425 54.840 -0.381 0.000 0.804 74 L CB 1.444 43.037 42.059 -0.776 0.000 1.195 74 L HN 0.300 nan 8.230 nan 0.000 0.428 75 V N 4.425 124.254 119.914 -0.142 0.000 2.656 75 V HA 0.883 5.003 4.120 -0.000 0.000 0.307 75 V C -0.233 175.943 176.094 0.137 0.000 1.051 75 V CA -0.544 61.766 62.300 0.016 0.000 0.893 75 V CB 1.511 33.337 31.823 0.005 0.000 0.999 75 V HN 0.973 nan 8.190 nan 0.000 0.426 76 A N 3.930 126.927 122.820 0.295 0.000 2.343 76 A HA 0.905 5.225 4.320 -0.000 0.000 0.316 76 A C -1.126 176.714 177.584 0.427 0.000 1.104 76 A CA -0.568 51.726 52.037 0.428 0.000 0.768 76 A CB 1.774 21.107 19.000 0.554 0.000 1.213 76 A HN 0.705 nan 8.150 nan 0.000 0.456 77 V N 3.487 123.641 119.914 0.400 0.000 2.483 77 V HA 0.263 4.383 4.120 -0.000 0.000 0.297 77 V C -0.115 175.968 176.094 -0.017 0.000 1.027 77 V CA -0.571 61.844 62.300 0.192 0.000 0.855 77 V CB 1.594 33.450 31.823 0.054 0.000 0.995 77 V HN 0.963 nan 8.190 nan 0.000 0.424 78 H N 4.702 123.472 119.070 -0.499 0.000 3.067 78 H HA 0.179 4.735 4.556 -0.000 0.000 0.265 78 H C 0.899 175.919 175.328 -0.514 0.000 1.234 78 H CA -0.116 55.241 56.048 -1.151 0.000 1.452 78 H CB 1.347 30.296 29.762 -1.355 0.000 1.527 78 H HN 0.542 nan 8.280 nan 0.000 0.486 79 V N 5.265 124.798 119.914 -0.635 0.000 2.250 79 V HA -0.386 3.734 4.120 -0.000 0.000 0.253 79 V C 2.728 178.612 176.094 -0.350 0.000 1.065 79 V CA 2.314 64.388 62.300 -0.376 0.000 1.039 79 V CB -1.142 30.517 31.823 -0.274 0.000 0.647 79 V HN 0.840 nan 8.190 nan 0.000 0.446 80 A N 0.160 122.655 122.820 -0.541 0.000 1.978 80 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 80 A C 2.409 179.947 177.584 -0.076 0.000 1.170 80 A CA 2.563 54.442 52.037 -0.264 0.000 0.636 80 A CB -0.470 18.389 19.000 -0.235 0.000 0.810 80 A HN 0.759 nan 8.150 nan 0.000 0.448 81 S N -3.598 112.113 115.700 0.018 0.000 2.524 81 S HA 0.422 4.892 4.470 -0.000 0.000 0.222 81 S C 1.420 176.058 174.600 0.064 0.000 1.040 81 S CA 1.145 59.398 58.200 0.088 0.000 0.915 81 S CB 0.140 63.406 63.200 0.111 0.000 0.831 81 S HN 1.926 nan 8.310 nan 0.000 0.492 82 G N 0.772 109.600 108.800 0.047 0.000 2.143 82 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.249 82 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.249 82 G C -0.147 174.874 174.900 0.202 0.000 0.981 82 G CA 0.201 45.354 45.100 0.089 0.000 0.665 82 G HN 0.827 nan 8.290 nan 0.000 0.528 83 Y N 1.064 121.369 120.300 0.009 0.000 2.425 83 Y HA 0.608 5.158 4.550 0.000 0.000 0.331 83 Y C 0.557 176.520 175.900 0.106 0.000 1.157 83 Y CA -0.395 57.715 58.100 0.017 0.000 1.372 83 Y CB 0.349 38.686 38.460 -0.205 0.000 1.253 83 Y HN 0.218 nan 8.280 nan 0.000 0.536 84 I N 5.143 125.455 120.570 -0.430 0.000 2.797 84 I HA 0.396 4.566 4.170 -0.000 0.000 0.307 84 I C -0.963 174.896 176.117 -0.431 0.000 1.033 84 I CA -1.024 60.106 61.300 -0.283 0.000 1.071 84 I CB 2.157 40.038 38.000 -0.198 0.000 1.255 84 I HN 0.636 nan 8.210 nan 0.000 0.445 85 E N 3.263 123.452 120.200 -0.018 0.000 2.287 85 E HA 0.733 5.083 4.350 -0.000 0.000 0.274 85 E C -1.766 175.002 176.600 0.280 0.000 0.896 85 E CA -0.479 56.003 56.400 0.136 0.000 0.788 85 E CB 1.886 31.753 29.700 0.280 0.000 1.244 85 E HN 0.722 nan 8.360 nan 0.000 0.408 86 A N 4.061 127.026 122.820 0.242 0.000 2.539 86 A HA 0.782 5.102 4.320 -0.000 0.000 0.296 86 A C -1.148 176.579 177.584 0.238 0.000 1.073 86 A CA -0.634 51.538 52.037 0.224 0.000 0.700 86 A CB 1.762 20.812 19.000 0.083 0.000 1.296 86 A HN 0.612 nan 8.150 nan 0.000 0.405 87 E N 0.178 120.486 120.200 0.180 0.000 2.366 87 E HA 0.441 4.791 4.350 -0.000 0.000 0.278 87 E C -1.547 175.075 176.600 0.038 0.000 0.923 87 E CA -0.826 55.671 56.400 0.162 0.000 0.761 87 E CB 2.584 32.478 29.700 0.324 0.000 1.231 87 E HN 0.378 nan 8.360 nan 0.000 0.443 88 V N 4.201 124.142 119.914 0.044 0.000 2.408 88 V HA 0.230 4.350 4.120 -0.000 0.000 0.267 88 V C 0.274 176.376 176.094 0.014 0.000 1.047 88 V CA -0.163 62.141 62.300 0.007 0.000 0.937 88 V CB -0.118 31.716 31.823 0.019 0.000 0.999 88 V HN 0.438 nan 8.190 nan 0.000 0.472 89 I N 4.664 125.222 120.570 -0.020 0.000 2.498 89 I HA 0.527 4.697 4.170 -0.000 0.000 0.301 89 I C -1.143 174.966 176.117 -0.014 0.000 0.984 89 I CA -2.220 59.076 61.300 -0.005 0.000 1.204 89 I CB 1.819 39.798 38.000 -0.035 0.000 1.362 89 I HN 0.346 nan 8.210 nan 0.000 0.471 90 P HA 0.005 nan 4.420 nan 0.000 0.225 90 P C 0.214 177.504 177.300 -0.017 0.000 1.148 90 P CA 0.895 63.987 63.100 -0.014 0.000 0.779 90 P CB 0.279 31.969 31.700 -0.018 0.000 0.780 91 A N -0.441 122.365 122.820 -0.024 0.000 2.555 91 A HA 0.281 4.601 4.320 -0.000 0.000 0.297 91 A C -0.652 176.905 177.584 -0.044 0.000 1.060 91 A CA -0.628 51.393 52.037 -0.026 0.000 0.710 91 A CB 0.595 19.579 19.000 -0.027 0.000 1.282 91 A HN -0.118 nan 8.150 nan 0.000 0.399 92 E N 2.173 122.350 120.200 -0.038 0.000 2.053 92 E HA 0.187 4.537 4.350 -0.000 0.000 0.297 92 E C 0.220 176.765 176.600 -0.091 0.000 1.173 92 E CA 0.389 56.745 56.400 -0.072 0.000 1.219 92 E CB -0.144 29.542 29.700 -0.024 0.000 1.103 92 E HN 0.658 nan 8.360 nan 0.000 0.476 93 T N -3.252 111.245 114.554 -0.096 0.000 2.932 93 T HA 0.404 4.754 4.350 -0.000 0.000 0.289 93 T C 1.313 175.951 174.700 -0.104 0.000 1.039 93 T CA -0.579 61.470 62.100 -0.085 0.000 1.024 93 T CB 1.872 70.709 68.868 -0.053 0.000 1.090 93 T HN 0.126 nan 8.240 nan 0.000 0.496 94 G N -0.216 108.532 108.800 -0.086 0.000 2.442 94 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 94 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 94 G C 1.230 176.114 174.900 -0.027 0.000 1.141 94 G CA 1.014 46.071 45.100 -0.072 0.000 0.763 94 G HN 0.850 nan 8.290 nan 0.000 0.554 95 Q N -0.177 119.612 119.800 -0.019 0.000 2.030 95 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 95 Q C 2.444 178.468 176.000 0.040 0.000 0.986 95 Q CA 1.449 57.254 55.803 0.003 0.000 0.843 95 Q CB -0.121 28.604 28.738 -0.022 0.000 0.904 95 Q HN 0.376 nan 8.270 nan 0.000 0.420 96 E N -0.212 119.999 120.200 0.018 0.000 2.077 96 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 96 E C 2.056 178.728 176.600 0.119 0.000 0.989 96 E CA 1.678 58.118 56.400 0.067 0.000 0.800 96 E CB -0.369 29.336 29.700 0.008 0.000 0.746 96 E HN 0.410 nan 8.360 nan 0.000 0.452 97 T N 1.271 115.836 114.554 0.019 0.000 2.746 97 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 97 T C 1.948 176.745 174.700 0.163 0.000 1.039 97 T CA 1.471 63.586 62.100 0.026 0.000 1.142 97 T CB -0.208 68.564 68.868 -0.160 0.000 0.866 97 T HN 0.275 nan 8.240 nan 0.000 0.444 98 A N 0.643 123.538 122.820 0.125 0.000 1.877 98 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 98 A C 2.103 179.785 177.584 0.163 0.000 1.186 98 A CA 1.563 53.680 52.037 0.133 0.000 0.620 98 A CB -1.070 17.985 19.000 0.092 0.000 0.822 98 A HN 0.542 nan 8.150 nan 0.000 0.443 99 Y N -0.733 119.599 120.300 0.054 0.000 2.128 99 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 99 Y C 2.023 177.970 175.900 0.078 0.000 1.154 99 Y CA 1.757 59.878 58.100 0.035 0.000 1.149 99 Y CB -0.759 37.719 38.460 0.030 0.000 0.976 99 Y HN 0.357 nan 8.280 nan 0.000 0.505 100 F N -0.249 119.689 119.950 -0.021 0.000 2.126 100 F HA -0.244 4.283 4.527 -0.000 0.000 0.299 100 F C 2.117 177.866 175.800 -0.085 0.000 1.096 100 F CA 1.598 59.553 58.000 -0.075 0.000 1.255 100 F CB -0.456 38.558 39.000 0.024 0.000 0.997 100 F HN 0.075 nan 8.300 nan 0.000 0.479 101 L N -0.717 120.599 121.223 0.154 0.000 2.027 101 L HA -0.229 4.111 4.340 -0.000 0.000 0.206 101 L C 2.364 179.184 176.870 -0.083 0.000 1.074 101 L CA 0.893 55.764 54.840 0.053 0.000 0.745 101 L CB -0.565 41.575 42.059 0.134 0.000 0.898 101 L HN 0.190 nan 8.230 nan 0.000 0.433 102 L N -0.150 121.023 121.223 -0.083 0.000 2.012 102 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 102 L C 2.532 179.285 176.870 -0.195 0.000 1.073 102 L CA 1.831 56.609 54.840 -0.104 0.000 0.748 102 L CB -0.560 41.413 42.059 -0.143 0.000 0.891 102 L HN 0.127 nan 8.230 nan 0.000 0.431 103 K N -0.985 119.212 120.400 -0.338 0.000 2.026 103 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 103 K C 2.051 178.457 176.600 -0.324 0.000 1.048 103 K CA 1.416 57.484 56.287 -0.365 0.000 0.929 103 K CB -0.528 31.679 32.500 -0.487 0.000 0.713 103 K HN 0.122 nan 8.250 nan 0.000 0.439 104 L N 1.325 122.312 121.223 -0.394 0.000 1.989 104 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 104 L C 2.252 178.985 176.870 -0.228 0.000 1.071 104 L CA 1.972 56.608 54.840 -0.340 0.000 0.749 104 L CB -0.667 41.121 42.059 -0.452 0.000 0.890 104 L HN 0.145 nan 8.230 nan 0.000 0.431 105 A N -0.691 122.015 122.820 -0.190 0.000 2.024 105 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 105 A C 2.229 179.770 177.584 -0.071 0.000 1.164 105 A CA 1.410 53.387 52.037 -0.100 0.000 0.643 105 A CB -1.461 17.523 19.000 -0.026 0.000 0.806 105 A HN 0.575 nan 8.150 nan 0.000 0.451 106 G N -0.209 108.525 108.800 -0.110 0.000 2.572 106 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.216 106 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.216 106 G C 1.570 176.358 174.900 -0.186 0.000 1.133 106 G CA 0.744 45.781 45.100 -0.106 0.000 0.791 106 G HN 0.747 nan 8.290 nan 0.000 0.538 107 R N -2.100 118.225 120.500 -0.291 0.000 2.287 107 R HA 0.266 4.606 4.340 -0.000 0.000 0.197 107 R C 0.083 175.962 176.300 -0.702 0.000 0.900 107 R CA -0.436 55.333 56.100 -0.551 0.000 1.052 107 R CB 0.239 30.104 30.300 -0.726 0.000 1.117 107 R HN 0.334 nan 8.270 nan 0.000 0.568 108 W N 1.341 122.600 121.300 -0.069 0.000 2.799 108 W HA 0.455 5.115 4.660 -0.000 0.000 0.349 108 W C -2.430 174.109 176.519 0.033 0.000 1.100 108 W CA -2.976 54.377 57.345 0.014 0.000 1.174 108 W CB 1.171 30.717 29.460 0.143 0.000 1.427 108 W HN -0.266 nan 8.180 nan 0.000 0.547 109 P HA 0.049 nan 4.420 nan 0.000 0.230 109 P C -0.336 177.149 177.300 0.308 0.000 1.791 109 P CA 0.106 63.358 63.100 0.254 0.000 1.020 109 P CB -0.380 31.453 31.700 0.223 0.000 1.977 110 V N 3.524 123.567 119.914 0.214 0.000 2.446 110 V HA -0.013 4.107 4.120 -0.000 0.000 0.276 110 V C 1.476 177.658 176.094 0.147 0.000 1.030 110 V CA 0.653 63.051 62.300 0.162 0.000 1.033 110 V CB 0.670 32.418 31.823 -0.125 0.000 0.993 110 V HN 0.309 nan 8.190 nan 0.000 0.477 111 K N 2.627 123.145 120.400 0.196 0.000 2.240 111 K HA 0.169 4.489 4.320 -0.000 0.000 0.202 111 K C 0.889 177.533 176.600 0.073 0.000 1.053 111 K CA 0.917 57.270 56.287 0.110 0.000 0.973 111 K CB 0.524 33.086 32.500 0.103 0.000 0.924 111 K HN 0.776 nan 8.250 nan 0.000 0.477 112 T N -0.986 113.619 114.554 0.085 0.000 2.952 112 T HA 0.548 4.898 4.350 -0.000 0.000 0.305 112 T C -0.943 173.748 174.700 -0.014 0.000 1.064 112 T CA -0.737 61.356 62.100 -0.011 0.000 1.008 112 T CB 1.846 70.658 68.868 -0.094 0.000 1.078 112 T HN -0.214 nan 8.240 nan 0.000 0.459 113 V N 4.659 124.533 119.914 -0.067 0.000 2.448 113 V HA 0.466 4.586 4.120 -0.000 0.000 0.295 113 V C -0.374 175.632 176.094 -0.147 0.000 1.025 113 V CA -0.882 61.406 62.300 -0.019 0.000 0.859 113 V CB 1.393 33.247 31.823 0.052 0.000 0.988 113 V HN 0.911 nan 8.190 nan 0.000 0.431 114 H N 2.550 121.641 119.070 0.034 0.000 2.517 114 H HA 0.637 5.193 4.556 -0.000 0.000 0.317 114 H C 0.061 175.326 175.328 -0.106 0.000 1.080 114 H CA 0.141 56.176 56.048 -0.022 0.000 1.301 114 H CB 2.028 31.778 29.762 -0.019 0.000 1.425 114 H HN 0.709 nan 8.280 nan 0.000 0.471 115 T N 1.524 116.061 114.554 -0.029 0.000 2.754 115 T HA 0.225 4.575 4.350 -0.000 0.000 0.296 115 T C -0.953 173.674 174.700 -0.120 0.000 1.205 115 T CA -0.926 61.023 62.100 -0.250 0.000 1.009 115 T CB 1.348 69.907 68.868 -0.514 0.000 1.368 115 T HN 0.685 nan 8.240 nan 0.000 0.509 116 D N 0.148 120.466 120.400 -0.136 0.000 2.411 116 D HA 0.248 4.888 4.640 -0.000 0.000 0.251 116 D C 0.051 176.403 176.300 0.086 0.000 1.201 116 D CA -0.391 53.617 54.000 0.013 0.000 0.996 116 D CB 0.107 40.942 40.800 0.059 0.000 1.101 116 D HN 0.558 nan 8.370 nan 0.000 0.504 117 N N -1.091 117.662 118.700 0.089 0.000 2.378 117 N HA 0.302 5.042 4.740 -0.000 0.000 0.243 117 N C 0.299 175.874 175.510 0.108 0.000 1.137 117 N CA -0.495 52.613 53.050 0.097 0.000 0.862 117 N CB 0.800 39.327 38.487 0.066 0.000 1.116 117 N HN 0.506 nan 8.380 nan 0.000 0.499 118 G N -0.763 108.128 108.800 0.152 0.000 2.621 118 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.271 118 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.271 118 G C 0.963 175.923 174.900 0.099 0.000 1.236 118 G CA -0.480 44.695 45.100 0.125 0.000 0.958 118 G HN 0.163 nan 8.290 nan 0.000 0.512 119 S N -0.562 115.171 115.700 0.056 0.000 2.365 119 S HA -0.239 4.231 4.470 -0.000 0.000 0.225 119 S C 2.224 176.823 174.600 -0.001 0.000 1.039 119 S CA 2.235 60.450 58.200 0.025 0.000 1.033 119 S CB -0.501 62.703 63.200 0.007 0.000 0.887 119 S HN 0.677 nan 8.310 nan 0.000 0.447 120 N N 0.331 118.999 118.700 -0.052 0.000 2.051 120 N HA -0.008 4.732 4.740 -0.000 0.000 0.192 120 N C 1.438 176.840 175.510 -0.180 0.000 1.049 120 N CA 2.090 55.030 53.050 -0.184 0.000 0.845 120 N CB -0.819 37.448 38.487 -0.368 0.000 1.031 120 N HN 0.517 nan 8.380 nan 0.000 0.425 121 F N -0.832 119.137 119.950 0.031 0.000 2.604 121 F HA 0.057 4.584 4.527 -0.000 0.000 0.298 121 F C 2.148 177.972 175.800 0.040 0.000 1.131 121 F CA 0.724 58.747 58.000 0.038 0.000 1.457 121 F CB -0.062 38.964 39.000 0.042 0.000 1.095 121 F HN 0.115 nan 8.300 nan 0.000 0.574 122 T N -0.949 113.712 114.554 0.177 0.000 3.069 122 T HA 0.051 4.401 4.350 -0.000 0.000 0.252 122 T C 0.911 175.658 174.700 0.077 0.000 1.053 122 T CA 0.120 62.293 62.100 0.122 0.000 0.964 122 T CB -0.305 68.625 68.868 0.102 0.000 1.005 122 T HN 0.207 nan 8.240 nan 0.000 0.532 123 S N 0.867 116.600 115.700 0.056 0.000 2.569 123 S HA 0.021 4.491 4.470 -0.000 0.000 0.274 123 S C 1.766 176.391 174.600 0.043 0.000 1.353 123 S CA 0.251 58.470 58.200 0.033 0.000 1.023 123 S CB 0.865 64.067 63.200 0.004 0.000 0.876 123 S HN 0.446 nan 8.310 nan 0.000 0.540 124 T N -0.755 113.819 114.554 0.033 0.000 2.867 124 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 124 T C 1.732 176.457 174.700 0.041 0.000 1.057 124 T CA 1.534 63.656 62.100 0.037 0.000 1.136 124 T CB -1.303 67.582 68.868 0.029 0.000 0.874 124 T HN 0.697 nan 8.240 nan 0.000 0.466 125 T N 2.092 116.665 114.554 0.033 0.000 2.737 125 T HA -0.042 4.308 4.350 -0.000 0.000 0.265 125 T C 2.184 176.917 174.700 0.054 0.000 1.038 125 T CA 1.162 63.283 62.100 0.034 0.000 1.144 125 T CB -0.648 68.232 68.868 0.019 0.000 0.866 125 T HN 0.244 nan 8.240 nan 0.000 0.434 126 V N 1.735 121.685 119.914 0.060 0.000 2.343 126 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 126 V C 2.456 178.610 176.094 0.101 0.000 1.051 126 V CA 1.580 63.935 62.300 0.091 0.000 1.036 126 V CB -0.546 31.345 31.823 0.113 0.000 0.654 126 V HN 0.491 nan 8.190 nan 0.000 0.451 127 K N 0.417 120.870 120.400 0.087 0.000 2.103 127 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 127 K C 2.310 178.964 176.600 0.090 0.000 1.048 127 K CA 1.505 57.842 56.287 0.084 0.000 0.930 127 K CB -0.442 32.100 32.500 0.069 0.000 0.716 127 K HN 0.487 nan 8.250 nan 0.000 0.444 128 A N 1.699 124.571 122.820 0.087 0.000 1.902 128 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 128 A C 2.415 180.089 177.584 0.149 0.000 1.181 128 A CA 1.841 53.941 52.037 0.104 0.000 0.623 128 A CB -0.725 18.322 19.000 0.078 0.000 0.818 128 A HN 0.332 nan 8.150 nan 0.000 0.443 129 A N -0.729 122.168 122.820 0.129 0.000 1.865 129 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 129 A C 2.348 180.051 177.584 0.198 0.000 1.191 129 A CA 1.764 53.894 52.037 0.155 0.000 0.623 129 A CB -1.444 17.623 19.000 0.112 0.000 0.826 129 A HN 0.615 nan 8.150 nan 0.000 0.444 130 C N -0.320 119.066 119.300 0.144 0.000 2.398 130 C HA -0.139 4.321 4.460 -0.000 0.000 0.276 130 C C 2.445 177.502 174.990 0.112 0.000 1.222 130 C CA 1.162 60.251 59.018 0.118 0.000 1.746 130 C CB -1.322 26.473 27.740 0.092 0.000 2.039 130 C HN 0.612 nan 8.230 nan 0.000 0.470 131 D N -0.933 119.536 120.400 0.115 0.000 2.104 131 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 131 D C 1.684 178.036 176.300 0.086 0.000 0.994 131 D CA 1.320 55.371 54.000 0.086 0.000 0.830 131 D CB -0.521 40.332 40.800 0.088 0.000 0.959 131 D HN 0.752 nan 8.370 nan 0.000 0.452 132 W N 1.784 123.091 121.300 0.012 0.000 2.333 132 W HA -0.178 4.482 4.660 0.000 0.000 0.316 132 W C 2.344 178.864 176.519 0.002 0.000 1.215 132 W CA 2.551 59.901 57.345 0.008 0.000 1.278 132 W CB -0.332 29.134 29.460 0.010 0.000 1.154 132 W HN -0.036 nan 8.180 nan 0.000 0.486 133 A N -0.150 122.809 122.820 0.232 0.000 2.209 133 A HA 0.268 4.588 4.320 -0.000 0.000 0.212 133 A C 1.688 179.250 177.584 -0.037 0.000 1.158 133 A CA 1.271 53.368 52.037 0.101 0.000 0.742 133 A CB -1.281 17.842 19.000 0.205 0.000 0.790 133 A HN 0.997 nan 8.150 nan 0.000 0.472 134 G N -0.842 107.930 108.800 -0.047 0.000 2.176 134 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.252 134 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.252 134 G C -0.029 174.869 174.900 -0.004 0.000 1.024 134 G CA 0.330 45.402 45.100 -0.047 0.000 0.755 134 G HN 0.501 nan 8.290 nan 0.000 0.507 135 I N 0.783 121.366 120.570 0.023 0.000 2.321 135 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 135 I C 0.747 176.879 176.117 0.025 0.000 0.998 135 I CA -0.798 60.520 61.300 0.030 0.000 1.227 135 I CB 1.324 39.350 38.000 0.043 0.000 1.368 135 I HN 0.308 nan 8.210 nan 0.000 0.466 136 K N 6.426 126.833 120.400 0.011 0.000 2.172 136 K HA 0.427 4.747 4.320 -0.000 0.000 0.276 136 K C -0.828 175.761 176.600 -0.018 0.000 1.013 136 K CA -0.719 55.569 56.287 0.001 0.000 0.913 136 K CB 1.199 33.696 32.500 -0.005 0.000 1.055 136 K HN 0.496 nan 8.250 nan 0.000 0.461 137 Q N 2.433 122.229 119.800 -0.006 0.000 2.360 137 Q HA 0.097 4.437 4.340 -0.000 0.000 0.254 137 Q C -0.236 175.745 176.000 -0.031 0.000 0.975 137 Q CA -0.535 55.257 55.803 -0.018 0.000 0.912 137 Q CB 1.518 30.273 28.738 0.029 0.000 1.212 137 Q HN 0.631 nan 8.270 nan 0.000 0.452 138 E N 1.464 121.600 120.200 -0.105 0.000 2.479 138 E HA -0.030 4.320 4.350 -0.000 0.000 0.193 138 E C 0.070 176.728 176.600 0.097 0.000 1.049 138 E CA 0.096 56.477 56.400 -0.030 0.000 0.870 138 E CB 0.218 29.843 29.700 -0.126 0.000 0.944 138 E HN 0.689 nan 8.360 nan 0.000 0.492 150 V N 2.501 122.394 119.914 -0.034 0.000 2.568 150 V HA -0.154 3.966 4.120 -0.000 0.000 0.253 150 V C 2.497 178.574 176.094 -0.028 0.000 1.072 150 V CA 1.835 64.115 62.300 -0.033 0.000 1.084 150 V CB -0.505 31.291 31.823 -0.044 0.000 0.676 150 V HN 0.760 nan 8.190 nan 0.000 0.469 151 I N -0.606 119.949 120.570 -0.025 0.000 2.585 151 I HA -0.089 4.081 4.170 -0.000 0.000 0.254 151 I C 2.466 178.573 176.117 -0.017 0.000 1.129 151 I CA 0.877 62.165 61.300 -0.020 0.000 1.455 151 I CB -0.211 37.778 38.000 -0.017 0.000 1.111 151 I HN 0.290 nan 8.210 nan 0.000 0.433 152 E N 0.590 120.782 120.200 -0.013 0.000 2.153 152 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 152 E C 2.240 178.833 176.600 -0.010 0.000 0.988 152 E CA 1.364 57.760 56.400 -0.007 0.000 0.811 152 E CB 0.045 29.742 29.700 -0.004 0.000 0.746 152 E HN 0.379 nan 8.360 nan 0.000 0.466 153 S N 0.408 116.099 115.700 -0.015 0.000 2.357 153 S HA -0.082 4.388 4.470 -0.000 0.000 0.221 153 S C 1.907 176.492 174.600 -0.026 0.000 1.031 153 S CA 0.767 58.959 58.200 -0.014 0.000 0.982 153 S CB -0.010 63.184 63.200 -0.011 0.000 0.853 153 S HN 0.189 nan 8.310 nan 0.000 0.458 154 M N 2.065 121.638 119.600 -0.044 0.000 2.117 154 M HA -0.034 4.446 4.480 -0.000 0.000 0.262 154 M C 1.734 177.985 176.300 -0.081 0.000 1.065 154 M CA 1.220 56.466 55.300 -0.091 0.000 1.114 154 M CB -1.835 30.703 32.600 -0.104 0.000 1.361 154 M HN 0.202 nan 8.290 nan 0.000 0.408 155 N N 0.627 119.299 118.700 -0.047 0.000 2.036 155 N HA -0.156 4.584 4.740 -0.000 0.000 0.195 155 N C 1.648 177.144 175.510 -0.023 0.000 1.037 155 N CA 1.210 54.242 53.050 -0.032 0.000 0.855 155 N CB -0.260 38.220 38.487 -0.011 0.000 1.033 155 N HN 0.152 nan 8.380 nan 0.000 0.423 156 K N 0.934 121.325 120.400 -0.015 0.000 2.155 156 K HA -0.060 4.260 4.320 -0.000 0.000 0.203 156 K C 1.847 178.443 176.600 -0.006 0.000 1.052 156 K CA 0.603 56.887 56.287 -0.005 0.000 0.948 156 K CB -0.170 32.330 32.500 0.000 0.000 0.728 156 K HN 0.457 nan 8.250 nan 0.000 0.448 157 E N 0.401 120.591 120.200 -0.016 0.000 2.107 157 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 157 E C 1.975 178.568 176.600 -0.012 0.000 0.982 157 E CA 0.485 56.882 56.400 -0.004 0.000 0.809 157 E CB 0.014 29.715 29.700 0.002 0.000 0.756 157 E HN 0.054 nan 8.360 nan 0.000 0.459 158 L N 1.425 122.617 121.223 -0.052 0.000 2.056 158 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 158 L C 2.041 178.907 176.870 -0.008 0.000 1.078 158 L CA 1.777 56.589 54.840 -0.047 0.000 0.749 158 L CB -0.169 41.843 42.059 -0.079 0.000 0.901 158 L HN -0.032 nan 8.230 nan 0.000 0.433 159 K N -0.604 119.793 120.400 -0.006 0.000 2.147 159 K HA -0.217 4.103 4.320 -0.000 0.000 0.205 159 K C 2.186 178.794 176.600 0.014 0.000 1.049 159 K CA 1.449 57.740 56.287 0.006 0.000 0.936 159 K CB -0.112 32.392 32.500 0.008 0.000 0.722 159 K HN 0.285 nan 8.250 nan 0.000 0.446 160 K N 1.205 121.614 120.400 0.015 0.000 2.057 160 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 160 K C 1.992 178.610 176.600 0.029 0.000 1.050 160 K CA 0.938 57.238 56.287 0.021 0.000 0.935 160 K CB 0.041 32.554 32.500 0.022 0.000 0.715 160 K HN 0.031 nan 8.250 nan 0.000 0.439 161 I N 0.927 121.519 120.570 0.037 0.000 2.252 161 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 161 I C 2.109 178.253 176.117 0.044 0.000 1.102 161 I CA 1.093 62.424 61.300 0.052 0.000 1.385 161 I CB -0.170 37.876 38.000 0.076 0.000 1.064 161 I HN 0.170 nan 8.210 nan 0.000 0.414 162 I N 0.720 121.312 120.570 0.036 0.000 2.286 162 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 162 I C 2.647 178.779 176.117 0.026 0.000 1.115 162 I CA 1.477 62.796 61.300 0.032 0.000 1.392 162 I CB -0.819 37.197 38.000 0.026 0.000 1.065 162 I HN 0.264 nan 8.210 nan 0.000 0.418 163 G N 1.029 109.843 108.800 0.024 0.000 2.433 163 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 163 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 163 G C 1.410 176.321 174.900 0.019 0.000 1.186 163 G CA 0.662 45.774 45.100 0.020 0.000 0.779 163 G HN 0.596 nan 8.290 nan 0.000 0.543 164 Q N -0.158 119.656 119.800 0.024 0.000 2.515 164 Q HA 0.235 4.575 4.340 -0.000 0.000 0.214 164 Q C 1.171 177.184 176.000 0.022 0.000 0.971 164 Q CA 0.583 56.400 55.803 0.023 0.000 0.952 164 Q CB 0.219 28.974 28.738 0.027 0.000 0.999 164 Q HN 0.346 nan 8.270 nan 0.000 0.524 165 V N -0.306 119.621 119.914 0.022 0.000 3.392 165 V HA 0.076 4.196 4.120 -0.000 0.000 0.294 165 V C 1.699 177.799 176.094 0.010 0.000 1.561 165 V CA -0.006 62.304 62.300 0.017 0.000 1.056 165 V CB 0.564 32.402 31.823 0.026 0.000 0.882 165 V HN 0.198 nan 8.190 nan 0.000 0.440 166 R N 2.450 122.957 120.500 0.012 0.000 2.133 166 R HA -0.188 4.152 4.340 -0.000 0.000 0.247 166 R C 1.658 177.956 176.300 -0.003 0.000 1.151 166 R CA 2.595 58.699 56.100 0.008 0.000 0.971 166 R CB -0.455 29.851 30.300 0.010 0.000 0.866 166 R HN 0.742 nan 8.270 nan 0.000 0.447 167 D N -0.593 119.804 120.400 -0.005 0.000 2.363 167 D HA -0.126 4.514 4.640 -0.000 0.000 0.226 167 D C 0.738 177.028 176.300 -0.018 0.000 1.020 167 D CA 0.517 54.510 54.000 -0.012 0.000 0.892 167 D CB -0.130 40.665 40.800 -0.008 0.000 0.900 167 D HN 0.456 nan 8.370 nan 0.000 0.531 168 Q N -0.250 119.540 119.800 -0.016 0.000 2.360 168 Q HA 0.350 4.690 4.340 -0.000 0.000 0.202 168 Q C 0.187 176.170 176.000 -0.029 0.000 0.915 168 Q CA 0.139 55.929 55.803 -0.022 0.000 0.943 168 Q CB 0.824 29.549 28.738 -0.021 0.000 1.064 168 Q HN 0.337 nan 8.270 nan 0.000 0.511 169 A N 0.117 122.918 122.820 -0.030 0.000 2.520 169 A HA 0.260 4.580 4.320 -0.000 0.000 0.298 169 A C 0.043 177.584 177.584 -0.073 0.000 1.051 169 A CA -0.586 51.427 52.037 -0.041 0.000 0.690 169 A CB 1.530 20.522 19.000 -0.012 0.000 1.281 169 A HN 0.139 nan 8.150 nan 0.000 0.402 170 E N 1.049 121.158 120.200 -0.151 0.000 2.028 170 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 170 E C -0.046 176.388 176.600 -0.277 0.000 0.984 170 E CA 0.757 56.993 56.400 -0.273 0.000 0.800 170 E CB -0.106 29.310 29.700 -0.474 0.000 0.758 170 E HN 0.754 nan 8.360 nan 0.000 0.448 171 H N 0.555 119.629 119.070 0.006 0.000 2.487 171 H HA 0.043 4.599 4.556 -0.000 0.000 0.333 171 H C 0.980 176.314 175.328 0.011 0.000 1.114 171 H CA -0.345 55.708 56.048 0.009 0.000 1.310 171 H CB 1.880 31.648 29.762 0.010 0.000 1.462 171 H HN 0.178 nan 8.280 nan 0.000 0.516 172 L N 3.326 124.632 121.223 0.137 0.000 2.079 172 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 172 L C 1.889 178.805 176.870 0.076 0.000 1.081 172 L CA 1.754 56.642 54.840 0.080 0.000 0.752 172 L CB -0.417 41.679 42.059 0.062 0.000 0.896 172 L HN 0.522 nan 8.230 nan 0.000 0.433 173 K N -1.255 119.199 120.400 0.089 0.000 2.052 173 K HA -0.228 4.092 4.320 -0.000 0.000 0.215 173 K C 1.913 178.557 176.600 0.074 0.000 1.053 173 K CA 2.348 58.678 56.287 0.072 0.000 0.934 173 K CB -0.873 31.664 32.500 0.063 0.000 0.717 173 K HN 0.382 nan 8.250 nan 0.000 0.450 174 T N 0.753 115.358 114.554 0.084 0.000 2.777 174 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 174 T C 2.012 176.740 174.700 0.046 0.000 1.040 174 T CA 1.235 63.372 62.100 0.062 0.000 1.141 174 T CB -0.306 68.598 68.868 0.061 0.000 0.868 174 T HN 0.390 nan 8.240 nan 0.000 0.444 175 A N 1.134 123.981 122.820 0.046 0.000 1.883 175 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 175 A C 2.576 180.188 177.584 0.046 0.000 1.186 175 A CA 1.580 53.638 52.037 0.036 0.000 0.624 175 A CB -1.136 17.883 19.000 0.032 0.000 0.822 175 A HN 0.349 nan 8.150 nan 0.000 0.444 176 V N 0.046 119.992 119.914 0.052 0.000 2.287 176 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 176 V C 2.754 178.894 176.094 0.077 0.000 1.053 176 V CA 2.159 64.493 62.300 0.056 0.000 1.027 176 V CB -0.810 31.044 31.823 0.052 0.000 0.646 176 V HN 0.551 nan 8.190 nan 0.000 0.447 177 Q N -0.890 118.959 119.800 0.083 0.000 2.124 177 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 177 Q C 2.167 178.241 176.000 0.123 0.000 0.977 177 Q CA 1.640 57.507 55.803 0.107 0.000 0.850 177 Q CB -0.455 28.340 28.738 0.095 0.000 0.901 177 Q HN 0.616 nan 8.270 nan 0.000 0.429 178 M N -0.291 119.353 119.600 0.073 0.000 2.159 178 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 178 M C 2.191 178.577 176.300 0.144 0.000 1.063 178 M CA 1.529 56.861 55.300 0.053 0.000 1.110 178 M CB -0.345 32.254 32.600 -0.003 0.000 1.374 178 M HN 0.166 nan 8.290 nan 0.000 0.411 179 A N -0.228 122.663 122.820 0.118 0.000 1.898 179 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 179 A C 2.220 179.905 177.584 0.170 0.000 1.181 179 A CA 1.472 53.584 52.037 0.126 0.000 0.620 179 A CB -0.902 18.144 19.000 0.077 0.000 0.819 179 A HN 0.294 nan 8.150 nan 0.000 0.442 180 V N -1.146 118.865 119.914 0.161 0.000 2.358 180 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 180 V C 2.256 178.481 176.094 0.219 0.000 1.047 180 V CA 2.067 64.462 62.300 0.159 0.000 1.035 180 V CB -0.968 30.929 31.823 0.123 0.000 0.658 180 V HN 0.637 nan 8.190 nan 0.000 0.452 181 F N 0.737 120.738 119.950 0.085 0.000 2.069 181 F HA -0.225 4.302 4.527 0.000 0.000 0.298 181 F C 2.123 177.968 175.800 0.075 0.000 1.113 181 F CA 1.886 59.936 58.000 0.083 0.000 1.214 181 F CB -0.318 38.725 39.000 0.071 0.000 0.978 181 F HN 0.054 nan 8.300 nan 0.000 0.474 182 I N -0.421 120.412 120.570 0.437 0.000 2.179 182 I HA -0.348 3.822 4.170 -0.000 0.000 0.242 182 I C 2.502 178.688 176.117 0.116 0.000 1.088 182 I CA 1.909 63.373 61.300 0.274 0.000 1.357 182 I CB -0.752 37.388 38.000 0.233 0.000 1.051 182 I HN 0.268 nan 8.210 nan 0.000 0.409 183 H N 1.371 120.477 119.070 0.061 0.000 2.353 183 H HA -0.133 4.422 4.556 -0.000 0.000 0.300 183 H C 1.895 177.217 175.328 -0.010 0.000 1.090 183 H CA 1.947 58.005 56.048 0.018 0.000 1.327 183 H CB 0.017 29.782 29.762 0.005 0.000 1.383 183 H HN 0.225 nan 8.280 nan 0.000 0.508 184 N N -0.172 118.433 118.700 -0.159 0.000 2.416 184 N HA -0.027 4.713 4.740 -0.000 0.000 0.177 184 N C 0.825 176.243 175.510 -0.153 0.000 1.036 184 N CA 0.909 53.859 53.050 -0.167 0.000 0.901 184 N CB 0.298 38.788 38.487 0.005 0.000 0.976 184 N HN 0.536 nan 8.380 nan 0.000 0.444 185 K N -0.461 119.815 120.400 -0.208 0.000 2.502 185 K HA 0.234 4.554 4.320 -0.000 0.000 0.211 185 K C 0.366 176.886 176.600 -0.133 0.000 1.259 185 K CA 0.007 56.163 56.287 -0.218 0.000 0.983 185 K CB 0.989 33.223 32.500 -0.443 0.000 1.054 185 K HN -0.137 nan 8.250 nan 0.000 0.572 186 K N 1.189 121.540 120.400 -0.081 0.000 2.478 186 K HA 0.208 4.528 4.320 -0.000 0.000 0.205 186 K C -0.146 176.448 176.600 -0.009 0.000 1.033 186 K CA -0.062 56.220 56.287 -0.008 0.000 1.091 186 K CB 0.956 33.498 32.500 0.070 0.000 0.844 186 K HN -0.091 nan 8.250 nan 0.000 0.507 187 R N 1.456 121.927 120.500 -0.048 0.000 2.407 187 R HA 0.330 4.670 4.340 -0.000 0.000 0.298 187 R C -0.218 176.051 176.300 -0.052 0.000 1.166 187 R CA -0.262 55.812 56.100 -0.043 0.000 1.006 187 R CB 1.176 31.442 30.300 -0.056 0.000 1.145 187 R HN -0.010 nan 8.270 nan 0.000 0.538 188 K N 0.314 120.696 120.400 -0.030 0.000 2.139 188 K HA 0.838 5.158 4.320 -0.000 0.000 0.243 188 K C 0.309 176.892 176.600 -0.029 0.000 0.983 188 K CA -0.874 55.398 56.287 -0.025 0.000 0.890 188 K CB 2.178 34.665 32.500 -0.021 0.000 1.090 188 K HN 0.610 nan 8.250 nan 0.000 0.445 189 G N -0.956 107.825 108.800 -0.031 0.000 2.342 189 G HA2 0.487 4.447 3.960 -0.000 0.000 0.297 189 G HA3 0.487 4.447 3.960 -0.000 0.000 0.297 189 G C -0.657 174.210 174.900 -0.054 0.000 1.313 189 G CA -0.080 44.995 45.100 -0.042 0.000 0.830 189 G HN 0.849 nan 8.290 nan 0.000 0.506 190 G N -1.444 107.319 108.800 -0.062 0.000 2.828 190 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.463 190 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.463 190 G C 1.088 175.914 174.900 -0.123 0.000 1.394 190 G CA 0.064 45.118 45.100 -0.077 0.000 0.862 190 G HN 1.304 nan 8.290 nan 0.000 0.540 191 I N 0.803 121.290 120.570 -0.138 0.000 2.118 191 I HA -0.189 3.981 4.170 -0.000 0.000 0.241 191 I C 2.863 178.833 176.117 -0.244 0.000 1.070 191 I CA 2.376 63.574 61.300 -0.170 0.000 1.327 191 I CB -0.528 37.370 38.000 -0.170 0.000 1.034 191 I HN 0.724 nan 8.210 nan 0.000 0.405 192 G N -0.454 108.131 108.800 -0.359 0.000 2.920 192 G HA2 0.173 4.133 3.960 -0.000 0.000 0.208 192 G HA3 0.173 4.133 3.960 -0.000 0.000 0.208 192 G C 1.253 175.699 174.900 -0.757 0.000 1.159 192 G CA 0.454 45.116 45.100 -0.730 0.000 0.784 192 G HN 0.637 nan 8.290 nan 0.000 0.535 193 G N -0.600 107.954 108.800 -0.411 0.000 2.273 193 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.280 193 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.280 193 G C 0.118 174.900 174.900 -0.198 0.000 1.047 193 G CA 0.136 45.088 45.100 -0.247 0.000 0.869 193 G HN 0.532 nan 8.290 nan 0.000 0.502 194 Y N 0.451 120.727 120.300 -0.041 0.000 2.326 194 Y HA 0.500 5.050 4.550 -0.000 0.000 0.324 194 Y C 1.389 177.261 175.900 -0.047 0.000 1.291 194 Y CA -0.219 57.859 58.100 -0.037 0.000 1.348 194 Y CB 1.142 39.584 38.460 -0.028 0.000 1.294 194 Y HN 0.409 nan 8.280 nan 0.000 0.525 195 S N 0.213 116.001 115.700 0.147 0.000 2.713 195 S HA 0.544 5.014 4.470 -0.000 0.000 0.283 195 S C 0.843 175.447 174.600 0.006 0.000 1.161 195 S CA -0.408 57.806 58.200 0.023 0.000 0.999 195 S CB 1.513 64.703 63.200 -0.016 0.000 1.039 195 S HN 0.835 nan 8.310 nan 0.000 0.548 196 A N 1.223 124.008 122.820 -0.058 0.000 1.972 196 A HA 0.142 4.462 4.320 -0.000 0.000 0.219 196 A C 2.108 179.720 177.584 0.047 0.000 1.169 196 A CA 1.671 53.694 52.037 -0.023 0.000 0.635 196 A CB -1.744 17.196 19.000 -0.101 0.000 0.810 196 A HN 1.151 nan 8.150 nan 0.000 0.446 197 G N -0.422 108.418 108.800 0.067 0.000 2.408 197 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 197 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 197 G C 1.400 176.279 174.900 -0.034 0.000 1.150 197 G CA 0.944 46.107 45.100 0.106 0.000 0.776 197 G HN 0.680 nan 8.290 nan 0.000 0.542 198 E N 0.014 120.182 120.200 -0.052 0.000 2.158 198 E HA 0.022 4.372 4.350 -0.000 0.000 0.191 198 E C 2.694 179.159 176.600 -0.225 0.000 0.982 198 E CA 0.069 56.391 56.400 -0.131 0.000 0.823 198 E CB -0.023 29.608 29.700 -0.114 0.000 0.766 198 E HN 0.311 nan 8.360 nan 0.000 0.468 199 R N 0.710 121.113 120.500 -0.162 0.000 2.066 199 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 199 R C 2.512 178.710 176.300 -0.171 0.000 1.131 199 R CA 0.984 56.996 56.100 -0.147 0.000 0.955 199 R CB -0.355 29.922 30.300 -0.038 0.000 0.851 199 R HN 0.213 nan 8.270 nan 0.000 0.432 200 I N 0.642 121.054 120.570 -0.263 0.000 2.179 200 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 200 I C 1.962 177.863 176.117 -0.361 0.000 1.088 200 I CA 1.284 62.275 61.300 -0.514 0.000 1.357 200 I CB 0.012 37.380 38.000 -1.054 0.000 1.051 200 I HN -0.049 nan 8.210 nan 0.000 0.409 201 V N 1.068 120.841 119.914 -0.234 0.000 2.392 201 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 201 V C 2.136 178.181 176.094 -0.082 0.000 1.059 201 V CA 2.400 64.659 62.300 -0.068 0.000 1.051 201 V CB -0.797 31.008 31.823 -0.029 0.000 0.658 201 V HN 0.542 nan 8.190 nan 0.000 0.455 202 D N -0.198 120.120 120.400 -0.138 0.000 2.103 202 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 202 D C 2.013 178.273 176.300 -0.066 0.000 0.978 202 D CA 1.167 55.094 54.000 -0.123 0.000 0.829 202 D CB -0.126 40.541 40.800 -0.222 0.000 0.981 202 D HN 0.397 nan 8.370 nan 0.000 0.464 203 I N 0.289 120.822 120.570 -0.061 0.000 2.208 203 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 203 I C 2.225 178.330 176.117 -0.020 0.000 1.097 203 I CA 0.834 62.123 61.300 -0.019 0.000 1.363 203 I CB -0.171 37.840 38.000 0.017 0.000 1.051 203 I HN 0.118 nan 8.210 nan 0.000 0.413 204 I N 0.449 121.000 120.570 -0.032 0.000 2.286 204 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 204 I C 2.796 178.921 176.117 0.014 0.000 1.104 204 I CA 1.030 62.338 61.300 0.014 0.000 1.397 204 I CB -0.458 37.576 38.000 0.056 0.000 1.072 204 I HN 0.137 nan 8.210 nan 0.000 0.417 205 A N 0.483 123.303 122.820 0.000 0.000 1.902 205 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 205 A C 2.389 179.966 177.584 -0.012 0.000 1.181 205 A CA 2.474 54.510 52.037 -0.002 0.000 0.623 205 A CB -1.081 17.913 19.000 -0.009 0.000 0.818 205 A HN 0.351 nan 8.150 nan 0.000 0.443 206 T N -0.427 114.110 114.554 -0.028 0.000 2.708 206 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 206 T C 1.707 176.377 174.700 -0.050 0.000 1.037 206 T CA 1.777 63.846 62.100 -0.051 0.000 1.146 206 T CB -0.427 68.389 68.868 -0.088 0.000 0.865 206 T HN 0.644 nan 8.240 nan 0.000 0.435 207 D N 0.740 121.119 120.400 -0.035 0.000 2.123 207 D HA -0.063 4.577 4.640 -0.000 0.000 0.196 207 D C 1.944 178.236 176.300 -0.013 0.000 0.992 207 D CA 0.880 54.866 54.000 -0.024 0.000 0.833 207 D CB -0.315 40.488 40.800 0.004 0.000 0.954 207 D HN 0.376 nan 8.370 nan 0.000 0.455 208 I N 0.231 120.799 120.570 -0.003 0.000 2.335 208 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 208 I C 2.049 178.162 176.117 -0.007 0.000 1.129 208 I CA 0.750 62.050 61.300 0.000 0.000 1.402 208 I CB -0.272 37.731 38.000 0.005 0.000 1.069 208 I HN 0.124 nan 8.210 nan 0.000 0.424 209 Q N 0.458 120.250 119.800 -0.013 0.000 2.364 209 Q HA -0.023 4.317 4.340 -0.000 0.000 0.207 209 Q C 0.838 176.826 176.000 -0.021 0.000 0.970 209 Q CA 0.847 56.642 55.803 -0.013 0.000 0.888 209 Q CB -0.269 28.460 28.738 -0.016 0.000 0.951 209 Q HN 0.496 nan 8.270 nan 0.000 0.469 210 T N 0.000 114.537 114.554 -0.028 0.000 3.816 210 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 210 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 210 T CB 0.000 68.839 68.868 -0.049 0.000 0.612 210 T HN 0.000 nan 8.240 nan 0.000 0.658