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 2owr_1_E DATA FIRST_RESID 1 DATA SEQUENCE MNSVTVSHAP YTITYHNDWE PVMSQLVEFY NEVASWLLRD ETSPIPDKFF DATA SEQUENCE IQLKQPLRNK RVCVCGIDPY PKDGTGVPFE SPNFTKKSIK EIASSISRLT DATA SEQUENCE GVIDYKGYNL NIIDGVIPWN YYLSCKLGET KSHAIYWDKI SKLLLQHITK DATA SEQUENCE HVSVLYCLGK TDFSNIRAKL ESPVTTIVGY HPAAXXRQFE KDRSFEIINV DATA SEQUENCE LLELDNKAPI NWAQGFIY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.172 176.300 -0.214 0.000 1.140 1 M CA 0.000 55.222 55.300 -0.130 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.053 0.000 1.302 2 N N 0.885 119.488 118.700 -0.161 0.000 2.399 2 N HA 0.641 5.381 4.740 0.000 0.000 0.284 2 N C -1.152 174.201 175.510 -0.261 0.000 1.025 2 N CA 0.041 52.967 53.050 -0.207 0.000 0.885 2 N CB 1.936 40.366 38.487 -0.095 0.000 1.339 2 N HN 0.338 nan 8.380 nan 0.000 0.487 3 S N 0.479 115.895 115.700 -0.474 0.000 2.767 3 S HA 0.749 5.219 4.470 0.000 0.000 0.300 3 S C -0.039 174.247 174.600 -0.523 0.000 1.123 3 S CA -0.620 57.314 58.200 -0.443 0.000 0.992 3 S CB 1.470 64.442 63.200 -0.380 0.000 1.138 3 S HN 0.255 nan 8.310 nan 0.000 0.550 4 V N -2.579 117.213 119.914 -0.203 0.000 3.001 4 V HA 0.907 5.027 4.120 0.000 0.000 0.314 4 V C -0.295 175.911 176.094 0.187 0.000 1.099 4 V CA -0.473 61.832 62.300 0.007 0.000 0.989 4 V CB 1.278 33.108 31.823 0.012 0.000 1.040 4 V HN 1.006 nan 8.190 nan 0.000 0.434 5 T N 1.048 115.729 114.554 0.212 0.000 2.906 5 T HA 0.690 5.041 4.350 0.000 0.000 0.295 5 T C -1.300 173.440 174.700 0.066 0.000 1.075 5 T CA -0.324 61.859 62.100 0.137 0.000 1.005 5 T CB 1.951 70.875 68.868 0.093 0.000 1.136 5 T HN 0.776 nan 8.240 nan 0.000 0.498 6 V N 2.826 122.776 119.914 0.060 0.000 2.483 6 V HA 0.766 4.886 4.120 0.000 0.000 0.295 6 V C -0.039 176.109 176.094 0.091 0.000 1.035 6 V CA -0.060 62.293 62.300 0.088 0.000 0.896 6 V CB 1.858 33.740 31.823 0.099 0.000 0.986 6 V HN 1.007 nan 8.190 nan 0.000 0.447 7 S N 1.853 117.637 115.700 0.139 0.000 2.903 7 S HA 0.589 5.059 4.470 0.000 0.000 0.314 7 S C -1.273 173.534 174.600 0.345 0.000 1.177 7 S CA -0.604 57.663 58.200 0.113 0.000 0.859 7 S CB 1.384 64.631 63.200 0.078 0.000 1.265 7 S HN 0.823 nan 8.310 nan 0.000 0.584 8 H N 0.852 120.016 119.070 0.156 0.000 2.439 8 H HA 0.727 5.284 4.556 0.000 0.000 0.239 8 H C -0.325 174.909 175.328 -0.158 0.000 1.432 8 H CA -0.477 55.623 56.048 0.087 0.000 1.373 8 H CB -0.435 29.366 29.762 0.065 0.000 1.463 8 H HN 0.913 nan 8.280 nan 0.000 0.530 9 A N 3.071 125.717 122.820 -0.291 0.000 3.087 9 A HA -0.044 4.276 4.320 0.000 0.000 0.474 9 A C -2.647 174.852 177.584 -0.142 0.000 0.675 9 A CA -0.837 50.692 52.037 -0.847 0.000 1.004 9 A CB -0.985 17.533 19.000 -0.804 0.000 2.624 9 A HN 0.374 nan 8.150 nan 0.000 0.584 10 P HA 0.404 nan 4.420 nan 0.000 0.259 10 P C 0.511 177.832 177.300 0.035 0.000 1.530 10 P CA 0.432 63.453 63.100 -0.131 0.000 1.022 10 P CB -0.524 31.180 31.700 0.007 0.000 1.514 11 Y N -2.973 117.414 120.300 0.145 0.000 3.296 11 Y HA -0.237 4.314 4.550 0.000 0.000 0.436 11 Y C 0.424 176.371 175.900 0.078 0.000 1.303 11 Y CA 1.615 59.787 58.100 0.120 0.000 2.243 11 Y CB -2.478 36.034 38.460 0.087 0.000 0.885 11 Y HN 0.041 nan 8.280 nan 0.000 0.475 12 T N 1.361 116.025 114.554 0.183 0.000 2.952 12 T HA 0.760 5.110 4.350 0.000 0.000 0.305 12 T C -0.592 174.130 174.700 0.037 0.000 1.064 12 T CA -0.476 61.687 62.100 0.104 0.000 1.008 12 T CB 2.041 70.970 68.868 0.102 0.000 1.078 12 T HN 0.099 nan 8.240 nan 0.000 0.459 13 I N 2.415 122.980 120.570 -0.008 0.000 2.418 13 I HA 0.349 4.519 4.170 0.000 0.000 0.287 13 I C -0.008 176.164 176.117 0.092 0.000 1.008 13 I CA -0.699 60.574 61.300 -0.046 0.000 1.104 13 I CB 2.046 39.852 38.000 -0.323 0.000 1.264 13 I HN 0.498 nan 8.210 nan 0.000 0.438 14 T N 5.917 120.522 114.554 0.084 0.000 2.767 14 T HA 0.518 4.868 4.350 0.000 0.000 0.288 14 T C -0.803 173.970 174.700 0.121 0.000 0.963 14 T CA -0.255 61.881 62.100 0.059 0.000 1.019 14 T CB 0.440 69.320 68.868 0.020 0.000 0.923 14 T HN 0.464 nan 8.240 nan 0.000 0.468 15 Y N 0.206 120.513 120.300 0.011 0.000 2.581 15 Y HA 0.667 5.217 4.550 0.000 0.000 0.345 15 Y C -0.471 175.523 175.900 0.156 0.000 1.036 15 Y CA -1.707 56.419 58.100 0.043 0.000 1.042 15 Y CB 0.805 39.269 38.460 0.007 0.000 1.289 15 Y HN 0.675 nan 8.280 nan 0.000 0.471 16 H N 2.067 121.336 119.070 0.333 0.000 2.582 16 H HA 0.223 4.779 4.556 0.000 0.000 0.345 16 H C 1.172 176.750 175.328 0.415 0.000 1.104 16 H CA 0.265 56.492 56.048 0.297 0.000 1.390 16 H CB 1.052 31.020 29.762 0.344 0.000 1.461 16 H HN 0.907 nan 8.280 nan 0.000 0.551 17 N N 2.750 121.376 118.700 -0.124 0.000 2.322 17 N HA -0.234 4.506 4.740 0.000 0.000 0.189 17 N C 0.360 176.037 175.510 0.279 0.000 1.012 17 N CA 1.327 54.424 53.050 0.078 0.000 0.880 17 N CB 0.098 38.517 38.487 -0.114 0.000 0.967 17 N HN 0.697 nan 8.380 nan 0.000 0.439 18 D N -0.779 119.878 120.400 0.428 0.000 2.309 18 D HA -0.132 4.508 4.640 0.000 0.000 0.212 18 D C 0.864 177.233 176.300 0.115 0.000 0.968 18 D CA 0.753 54.862 54.000 0.182 0.000 0.882 18 D CB -0.329 40.435 40.800 -0.060 0.000 0.918 18 D HN 0.495 nan 8.370 nan 0.000 0.503 19 W N 0.632 122.111 121.300 0.299 0.000 3.197 19 W HA 0.123 4.783 4.660 0.000 0.000 0.274 19 W C 2.100 178.585 176.519 -0.058 0.000 1.297 19 W CA -0.401 57.033 57.345 0.149 0.000 1.662 19 W CB 0.077 29.622 29.460 0.142 0.000 1.106 19 W HN -0.116 nan 8.180 nan 0.000 0.663 20 E N 1.843 122.201 120.200 0.263 0.000 2.108 20 E HA -0.236 4.114 4.350 0.000 0.000 0.203 20 E C -0.589 176.001 176.600 -0.017 0.000 1.022 20 E CA 1.972 58.454 56.400 0.137 0.000 0.823 20 E CB -1.314 28.523 29.700 0.228 0.000 0.744 20 E HN 0.042 nan 8.360 nan 0.000 0.456 21 P HA -0.062 nan 4.420 nan 0.000 0.231 21 P C 0.796 178.010 177.300 -0.143 0.000 1.158 21 P CA 0.642 63.706 63.100 -0.060 0.000 0.763 21 P CB 0.243 31.945 31.700 0.004 0.000 0.805 22 V N -1.847 117.931 119.914 -0.228 0.000 3.645 22 V HA 0.065 4.185 4.120 0.000 0.000 0.275 22 V C 1.793 177.799 176.094 -0.148 0.000 1.356 22 V CA 0.567 62.749 62.300 -0.195 0.000 1.051 22 V CB -0.394 31.258 31.823 -0.285 0.000 0.828 22 V HN 0.002 nan 8.190 nan 0.000 0.441 23 M N -0.087 119.384 119.600 -0.215 0.000 2.200 23 M HA -0.050 4.430 4.480 0.000 0.000 0.265 23 M C 2.474 178.648 176.300 -0.211 0.000 1.066 23 M CA 1.895 57.013 55.300 -0.303 0.000 1.127 23 M CB -1.343 30.887 32.600 -0.616 0.000 1.379 23 M HN 0.469 nan 8.290 nan 0.000 0.420 24 S N 0.302 115.906 115.700 -0.160 0.000 2.382 24 S HA -0.184 4.286 4.470 0.000 0.000 0.228 24 S C 1.858 176.360 174.600 -0.164 0.000 1.027 24 S CA 1.289 59.413 58.200 -0.126 0.000 0.991 24 S CB -0.093 63.053 63.200 -0.090 0.000 0.823 24 S HN 0.573 nan 8.310 nan 0.000 0.469 25 Q N -0.027 119.651 119.800 -0.203 0.000 2.079 25 Q HA -0.031 4.309 4.340 0.000 0.000 0.200 25 Q C 2.230 178.024 176.000 -0.343 0.000 0.974 25 Q CA 1.424 57.010 55.803 -0.361 0.000 0.840 25 Q CB -0.368 28.172 28.738 -0.329 0.000 0.898 25 Q HN 0.519 nan 8.270 nan 0.000 0.430 26 L N 0.318 121.467 121.223 -0.124 0.000 2.012 26 L HA -0.166 4.174 4.340 0.000 0.000 0.210 26 L C 2.127 179.017 176.870 0.033 0.000 1.073 26 L CA 1.514 56.371 54.840 0.028 0.000 0.748 26 L CB -0.634 41.412 42.059 -0.023 0.000 0.891 26 L HN -0.006 nan 8.230 nan 0.000 0.431 27 V N 0.084 119.959 119.914 -0.064 0.000 2.287 27 V HA -0.339 3.781 4.120 0.000 0.000 0.248 27 V C 2.647 178.750 176.094 0.016 0.000 1.053 27 V CA 2.159 64.441 62.300 -0.030 0.000 1.027 27 V CB -0.681 31.106 31.823 -0.059 0.000 0.646 27 V HN 0.667 nan 8.190 nan 0.000 0.447 28 E N -0.411 119.762 120.200 -0.045 0.000 2.051 28 E HA -0.239 4.111 4.350 0.000 0.000 0.192 28 E C 2.221 178.887 176.600 0.110 0.000 0.991 28 E CA 1.658 58.041 56.400 -0.029 0.000 0.799 28 E CB -0.184 29.431 29.700 -0.141 0.000 0.748 28 E HN 0.495 nan 8.360 nan 0.000 0.449 29 F N 0.036 120.026 119.950 0.067 0.000 2.134 29 F HA -0.158 4.369 4.527 0.000 0.000 0.299 29 F C 2.362 178.210 175.800 0.080 0.000 1.097 29 F CA 0.998 59.048 58.000 0.082 0.000 1.264 29 F CB -1.299 37.773 39.000 0.121 0.000 1.001 29 F HN 0.198 nan 8.300 nan 0.000 0.479 30 Y N 1.292 121.695 120.300 0.172 0.000 2.200 30 Y HA -0.192 4.358 4.550 0.000 0.000 0.290 30 Y C 2.199 178.060 175.900 -0.066 0.000 1.137 30 Y CA 1.497 59.621 58.100 0.040 0.000 1.163 30 Y CB -0.676 37.829 38.460 0.074 0.000 0.988 30 Y HN -0.052 nan 8.280 nan 0.000 0.518 31 N N 0.717 119.359 118.700 -0.097 0.000 2.205 31 N HA -0.194 4.546 4.740 0.000 0.000 0.186 31 N C 1.610 177.049 175.510 -0.118 0.000 1.015 31 N CA 1.728 54.627 53.050 -0.252 0.000 0.862 31 N CB -0.433 37.946 38.487 -0.181 0.000 0.986 31 N HN 0.760 nan 8.380 nan 0.000 0.429 32 E N -0.507 119.693 120.200 -0.001 0.000 2.358 32 E HA 0.004 4.354 4.350 0.000 0.000 0.195 32 E C 1.322 177.999 176.600 0.128 0.000 1.010 32 E CA 0.593 57.049 56.400 0.093 0.000 0.856 32 E CB 0.051 29.837 29.700 0.143 0.000 0.795 32 E HN 0.037 nan 8.360 nan 0.000 0.504 33 V N 0.086 119.968 119.914 -0.053 0.000 3.572 33 V HA 0.231 4.351 4.120 0.000 0.000 0.260 33 V C 1.989 177.876 176.094 -0.345 0.000 1.324 33 V CA 0.844 63.105 62.300 -0.064 0.000 1.068 33 V CB 0.791 32.541 31.823 -0.122 0.000 0.837 33 V HN 0.390 nan 8.190 nan 0.000 0.450 34 A N -0.421 122.022 122.820 -0.629 0.000 1.898 34 A HA -0.203 4.117 4.320 0.000 0.000 0.216 34 A C 2.429 179.680 177.584 -0.555 0.000 1.181 34 A CA 2.126 53.686 52.037 -0.794 0.000 0.620 34 A CB -0.854 17.406 19.000 -1.233 0.000 0.819 34 A HN 0.535 nan 8.150 nan 0.000 0.442 35 S N -1.385 113.979 115.700 -0.560 0.000 2.399 35 S HA -0.238 4.232 4.470 0.000 0.000 0.235 35 S C 1.783 175.907 174.600 -0.794 0.000 1.063 35 S CA 1.915 59.683 58.200 -0.720 0.000 1.070 35 S CB -0.468 62.076 63.200 -1.094 0.000 0.904 35 S HN 0.721 nan 8.310 nan 0.000 0.456 36 W N 1.152 122.212 121.300 -0.400 0.000 2.525 36 W HA 0.151 4.811 4.660 0.000 0.000 0.288 36 W C 2.153 178.211 176.519 -0.769 0.000 1.200 36 W CA 0.597 57.653 57.345 -0.482 0.000 1.349 36 W CB -0.989 28.256 29.460 -0.359 0.000 1.102 36 W HN 0.466 nan 8.180 nan 0.000 0.558 37 L N -1.025 119.625 121.223 -0.956 0.000 2.156 37 L HA -0.019 4.322 4.340 0.000 0.000 0.208 37 L C 1.829 178.508 176.870 -0.317 0.000 1.095 37 L CA 1.576 55.796 54.840 -1.035 0.000 0.770 37 L CB -1.750 39.591 42.059 -1.197 0.000 0.914 37 L HN -0.247 nan 8.230 nan 0.000 0.439 38 L N -0.016 121.068 121.223 -0.231 0.000 2.549 38 L HA 0.040 4.380 4.340 0.000 0.000 0.229 38 L C 2.540 179.380 176.870 -0.051 0.000 1.158 38 L CA 1.173 55.976 54.840 -0.062 0.000 0.842 38 L CB -1.137 40.858 42.059 -0.107 0.000 0.952 38 L HN 0.375 nan 8.230 nan 0.000 0.452 39 R N -0.911 119.540 120.500 -0.082 0.000 2.240 39 R HA 0.009 4.349 4.340 0.000 0.000 0.203 39 R C -0.056 176.263 176.300 0.033 0.000 1.011 39 R CA 0.147 56.229 56.100 -0.031 0.000 1.007 39 R CB 0.121 30.405 30.300 -0.028 0.000 0.911 39 R HN 0.318 nan 8.270 nan 0.000 0.468 40 D N 1.118 121.566 120.400 0.080 0.000 2.253 40 D HA 0.097 4.738 4.640 0.000 0.000 0.249 40 D C -0.160 176.211 176.300 0.118 0.000 1.049 40 D CA -0.158 53.922 54.000 0.132 0.000 0.929 40 D CB 0.950 41.908 40.800 0.264 0.000 1.176 40 D HN -0.051 nan 8.370 nan 0.000 0.437 41 E N 0.321 120.573 120.200 0.086 0.000 2.384 41 E HA 0.200 4.550 4.350 0.000 0.000 0.266 41 E C -0.001 176.650 176.600 0.085 0.000 1.012 41 E CA 0.163 56.607 56.400 0.073 0.000 0.901 41 E CB 0.771 30.499 29.700 0.046 0.000 0.967 41 E HN 0.425 nan 8.360 nan 0.000 0.435 42 T N -0.640 113.981 114.554 0.112 0.000 2.924 42 T HA 0.435 4.785 4.350 0.000 0.000 0.291 42 T C -0.248 174.516 174.700 0.107 0.000 1.045 42 T CA -0.937 61.244 62.100 0.134 0.000 1.015 42 T CB 1.859 70.942 68.868 0.359 0.000 1.103 42 T HN 0.206 nan 8.240 nan 0.000 0.496 43 S N 2.762 118.507 115.700 0.075 0.000 2.478 43 S HA 0.653 5.123 4.470 0.000 0.000 0.312 43 S C -2.459 172.197 174.600 0.093 0.000 1.094 43 S CA -1.687 56.558 58.200 0.075 0.000 1.081 43 S CB 0.883 64.108 63.200 0.041 0.000 1.007 43 S HN 0.669 nan 8.310 nan 0.000 0.475 44 P HA 0.342 nan 4.420 nan 0.000 0.318 44 P C -0.071 177.312 177.300 0.138 0.000 1.309 44 P CA -0.670 62.499 63.100 0.114 0.000 0.736 44 P CB 0.398 32.140 31.700 0.069 0.000 1.440 45 I N 0.589 121.165 120.570 0.010 0.000 2.779 45 I HA 0.034 4.205 4.170 0.000 0.000 0.285 45 I C -1.350 174.508 176.117 -0.432 0.000 1.134 45 I CA -1.703 59.529 61.300 -0.113 0.000 1.398 45 I CB -0.061 37.885 38.000 -0.089 0.000 1.404 45 I HN 0.301 nan 8.210 nan 0.000 0.587 46 P HA -0.116 nan 4.420 nan 0.000 0.217 46 P C 0.725 177.545 177.300 -0.799 0.000 1.150 46 P CA 1.117 63.331 63.100 -1.476 0.000 0.832 46 P CB 0.137 31.398 31.700 -0.731 0.000 0.787 47 D N -0.830 119.354 120.400 -0.359 0.000 2.354 47 D HA -0.117 4.523 4.640 0.000 0.000 0.216 47 D C 1.365 177.606 176.300 -0.099 0.000 0.970 47 D CA 0.998 54.908 54.000 -0.149 0.000 0.905 47 D CB -0.099 40.659 40.800 -0.070 0.000 0.903 47 D HN 0.178 nan 8.370 nan 0.000 0.508 48 K N -0.652 119.653 120.400 -0.159 0.000 2.374 48 K HA 0.082 4.403 4.320 0.000 0.000 0.202 48 K C 1.393 177.978 176.600 -0.025 0.000 1.040 48 K CA -0.272 55.980 56.287 -0.058 0.000 1.085 48 K CB 0.148 32.627 32.500 -0.036 0.000 0.873 48 K HN 0.050 nan 8.250 nan 0.000 0.539 49 F N 0.726 120.551 119.950 -0.208 0.000 2.115 49 F HA -0.184 4.344 4.527 0.000 0.000 0.300 49 F C 1.527 176.936 175.800 -0.651 0.000 1.092 49 F CA 1.355 59.036 58.000 -0.533 0.000 1.245 49 F CB -0.582 37.881 39.000 -0.894 0.000 0.995 49 F HN -0.061 nan 8.300 nan 0.000 0.481 50 F N -0.922 119.059 119.950 0.052 0.000 2.661 50 F HA 0.241 4.768 4.527 0.000 0.000 0.306 50 F C 1.914 177.666 175.800 -0.080 0.000 1.094 50 F CA -0.422 57.538 58.000 -0.067 0.000 1.254 50 F CB -0.885 38.077 39.000 -0.063 0.000 1.040 50 F HN -0.108 nan 8.300 nan 0.000 0.562 51 I N -1.411 119.206 120.570 0.078 0.000 2.530 51 I HA -0.233 3.937 4.170 0.000 0.000 0.257 51 I C 2.142 178.289 176.117 0.050 0.000 1.179 51 I CA 1.403 62.739 61.300 0.061 0.000 1.440 51 I CB -0.363 37.663 38.000 0.043 0.000 1.087 51 I HN 0.059 nan 8.210 nan 0.000 0.440 52 Q N 1.345 121.157 119.800 0.020 0.000 2.488 52 Q HA 0.089 4.429 4.340 0.000 0.000 0.211 52 Q C 1.815 177.864 176.000 0.082 0.000 0.967 52 Q CA 0.991 56.848 55.803 0.091 0.000 0.926 52 Q CB -0.307 28.481 28.738 0.084 0.000 0.992 52 Q HN 0.689 nan 8.270 nan 0.000 0.506 53 L N -0.341 120.814 121.223 -0.114 0.000 2.610 53 L HA -0.042 4.298 4.340 0.000 0.000 0.232 53 L C 1.557 178.372 176.870 -0.091 0.000 1.149 53 L CA 0.661 55.193 54.840 -0.513 0.000 0.872 53 L CB -0.137 41.622 42.059 -0.499 0.000 0.992 53 L HN 0.140 nan 8.230 nan 0.000 0.447 54 K N -0.663 119.798 120.400 0.101 0.000 2.365 54 K HA 0.021 4.341 4.320 0.000 0.000 0.197 54 K C 0.588 177.335 176.600 0.246 0.000 1.042 54 K CA 0.043 56.450 56.287 0.199 0.000 0.987 54 K CB 0.251 32.831 32.500 0.133 0.000 0.779 54 K HN 0.218 nan 8.250 nan 0.000 0.484 55 Q N 1.479 121.432 119.800 0.255 0.000 2.332 55 Q HA 0.133 4.473 4.340 0.000 0.000 0.263 55 Q C -2.420 173.624 176.000 0.074 0.000 0.979 55 Q CA -1.866 54.042 55.803 0.176 0.000 0.885 55 Q CB 0.616 29.490 28.738 0.226 0.000 1.218 55 Q HN 0.001 nan 8.270 nan 0.000 0.405 56 P HA 0.012 nan 4.420 nan 0.000 0.267 56 P C 0.208 177.319 177.300 -0.315 0.000 1.200 56 P CA 0.261 63.005 63.100 -0.592 0.000 0.772 56 P CB 0.597 32.008 31.700 -0.482 0.000 0.855 57 L N 1.758 122.712 121.223 -0.448 0.000 2.537 57 L HA 0.198 4.538 4.340 0.000 0.000 0.224 57 L C 2.215 178.839 176.870 -0.409 0.000 1.065 57 L CA 0.323 54.819 54.840 -0.573 0.000 0.860 57 L CB -0.221 41.125 42.059 -1.188 0.000 1.086 57 L HN 0.268 nan 8.230 nan 0.000 0.482 58 R N 1.311 121.642 120.500 -0.280 0.000 2.193 58 R HA -0.112 4.228 4.340 0.000 0.000 0.229 58 R C 1.011 177.279 176.300 -0.053 0.000 1.110 58 R CA 1.399 57.462 56.100 -0.062 0.000 0.988 58 R CB -0.370 29.928 30.300 -0.004 0.000 0.871 58 R HN 0.462 nan 8.270 nan 0.000 0.458 59 N N 0.640 119.287 118.700 -0.089 0.000 2.276 59 N HA -0.001 4.739 4.740 0.000 0.000 0.212 59 N C -0.614 174.849 175.510 -0.077 0.000 1.127 59 N CA 0.085 53.093 53.050 -0.070 0.000 0.834 59 N CB 0.421 38.870 38.487 -0.064 0.000 1.014 59 N HN -0.164 nan 8.380 nan 0.000 0.491 60 K N 0.853 121.201 120.400 -0.086 0.000 2.182 60 K HA 0.329 4.649 4.320 0.000 0.000 0.262 60 K C 0.825 177.389 176.600 -0.059 0.000 0.957 60 K CA -0.405 55.836 56.287 -0.078 0.000 0.842 60 K CB 2.281 34.724 32.500 -0.094 0.000 1.099 60 K HN 0.372 nan 8.250 nan 0.000 0.438 61 R N -0.495 119.971 120.500 -0.057 0.000 2.517 61 R HA 0.261 4.602 4.340 0.000 0.000 0.265 61 R C -0.153 176.132 176.300 -0.025 0.000 0.921 61 R CA -0.212 55.861 56.100 -0.045 0.000 1.054 61 R CB 0.580 30.847 30.300 -0.054 0.000 1.340 61 R HN 0.138 nan 8.270 nan 0.000 0.551 62 V N 1.678 121.584 119.914 -0.013 0.000 2.686 62 V HA 0.299 4.419 4.120 0.000 0.000 0.306 62 V C -0.986 175.152 176.094 0.073 0.000 1.065 62 V CA -1.167 61.162 62.300 0.047 0.000 0.894 62 V CB 1.981 33.855 31.823 0.085 0.000 1.004 62 V HN 0.327 nan 8.190 nan 0.000 0.424 63 C N 6.052 125.405 119.300 0.090 0.000 2.329 63 C HA 0.820 5.280 4.460 0.000 0.000 0.329 63 C C -0.190 174.891 174.990 0.152 0.000 1.275 63 C CA -0.190 58.892 59.018 0.107 0.000 1.726 63 C CB 0.529 28.296 27.740 0.045 0.000 2.291 63 C HN 0.713 nan 8.230 nan 0.000 0.514 64 V N 6.248 126.264 119.914 0.170 0.000 2.347 64 V HA 0.444 4.564 4.120 0.000 0.000 0.280 64 V C 0.152 176.331 176.094 0.142 0.000 1.021 64 V CA -0.364 61.975 62.300 0.067 0.000 0.847 64 V CB 1.004 32.825 31.823 -0.004 0.000 0.990 64 V HN 1.025 nan 8.190 nan 0.000 0.444 65 C N 4.822 124.139 119.300 0.029 0.000 2.369 65 C HA 0.888 5.348 4.460 0.000 0.000 0.322 65 C C 0.716 175.805 174.990 0.165 0.000 1.258 65 C CA -0.149 58.971 59.018 0.171 0.000 1.487 65 C CB 0.125 27.890 27.740 0.042 0.000 2.165 65 C HN 1.050 nan 8.230 nan 0.000 0.483 66 G N 3.745 112.718 108.800 0.288 0.000 2.509 66 G HA2 0.501 4.462 3.960 0.000 0.000 0.328 66 G HA3 0.501 4.462 3.960 0.000 0.000 0.328 66 G C 0.455 175.468 174.900 0.190 0.000 1.194 66 G CA -0.494 44.702 45.100 0.160 0.000 0.967 66 G HN 0.728 nan 8.290 nan 0.000 0.488 67 I N -0.308 120.297 120.570 0.058 0.000 2.353 67 I HA 0.116 4.286 4.170 0.000 0.000 0.248 67 I C 0.607 176.596 176.117 -0.213 0.000 1.119 67 I CA 1.339 62.512 61.300 -0.211 0.000 1.417 67 I CB -0.220 37.552 38.000 -0.380 0.000 1.078 67 I HN 0.691 nan 8.210 nan 0.000 0.421 68 D N -2.297 117.995 120.400 -0.180 0.000 2.713 68 D HA 0.339 4.980 4.640 0.000 0.000 0.306 68 D C -3.005 173.113 176.300 -0.304 0.000 1.299 68 D CA -1.596 52.294 54.000 -0.183 0.000 0.823 68 D CB 0.343 41.162 40.800 0.032 0.000 1.353 68 D HN -0.252 nan 8.370 nan 0.000 0.447 69 P HA 0.185 nan 4.420 nan 0.000 0.273 69 P C -0.469 176.684 177.300 -0.246 0.000 1.250 69 P CA -0.157 62.745 63.100 -0.331 0.000 0.793 69 P CB 0.015 31.590 31.700 -0.208 0.000 1.011 70 Y N 1.019 121.246 120.300 -0.121 0.000 2.805 70 Y HA -0.048 4.502 4.550 0.000 0.000 0.337 70 Y C -0.718 175.150 175.900 -0.053 0.000 1.252 70 Y CA -0.868 57.189 58.100 -0.071 0.000 1.515 70 Y CB -1.044 37.387 38.460 -0.049 0.000 1.305 70 Y HN 0.441 nan 8.280 nan 0.000 0.600 71 P HA -0.128 nan 4.420 nan 0.000 0.222 71 P C -0.433 176.894 177.300 0.046 0.000 1.147 71 P CA 1.493 64.624 63.100 0.052 0.000 0.790 71 P CB 0.499 32.223 31.700 0.040 0.000 0.780 72 K N -0.624 119.816 120.400 0.068 0.000 2.477 72 K HA 0.234 4.554 4.320 0.000 0.000 0.255 72 K C -0.252 176.384 176.600 0.059 0.000 0.952 72 K CA -0.737 55.577 56.287 0.044 0.000 0.826 72 K CB 1.780 34.289 32.500 0.014 0.000 1.331 72 K HN -0.254 nan 8.250 nan 0.000 0.437 73 D N -0.137 120.292 120.400 0.048 0.000 3.076 73 D HA -0.132 4.508 4.640 0.000 0.000 0.218 73 D C 0.228 176.587 176.300 0.098 0.000 1.156 73 D CA 1.236 55.264 54.000 0.046 0.000 0.921 73 D CB -1.390 39.411 40.800 0.002 0.000 1.113 73 D HN 0.853 nan 8.370 nan 0.000 0.418 74 G N 0.702 109.580 108.800 0.130 0.000 2.391 74 G HA2 0.210 4.170 3.960 0.000 0.000 0.234 74 G HA3 0.210 4.170 3.960 0.000 0.000 0.234 74 G C 1.212 176.159 174.900 0.077 0.000 1.284 74 G CA 0.806 45.982 45.100 0.126 0.000 0.873 74 G HN 0.262 nan 8.290 nan 0.000 0.549 75 T N -1.295 113.303 114.554 0.072 0.000 3.023 75 T HA 0.402 4.753 4.350 0.000 0.000 0.253 75 T C 1.768 176.480 174.700 0.019 0.000 1.038 75 T CA 0.823 62.953 62.100 0.050 0.000 0.962 75 T CB 0.413 69.322 68.868 0.069 0.000 1.018 75 T HN 2.033 nan 8.240 nan 0.000 0.521 76 G N 0.829 109.622 108.800 -0.011 0.000 2.234 76 G HA2 -0.209 3.751 3.960 0.000 0.000 0.235 76 G HA3 -0.209 3.751 3.960 0.000 0.000 0.235 76 G C -0.018 174.842 174.900 -0.067 0.000 0.997 76 G CA -0.132 44.938 45.100 -0.050 0.000 0.623 76 G HN 0.744 nan 8.290 nan 0.000 0.514 77 V N 2.706 122.610 119.914 -0.016 0.000 2.350 77 V HA 0.493 4.613 4.120 0.000 0.000 0.276 77 V C -1.874 174.221 176.094 0.003 0.000 1.028 77 V CA -1.769 60.541 62.300 0.016 0.000 0.860 77 V CB 1.547 33.412 31.823 0.070 0.000 0.990 77 V HN 0.111 nan 8.190 nan 0.000 0.453 78 P HA 0.212 nan 4.420 nan 0.000 0.265 78 P C 0.190 177.575 177.300 0.141 0.000 1.193 78 P CA 0.326 63.365 63.100 -0.102 0.000 0.765 78 P CB 0.030 31.717 31.700 -0.021 0.000 0.823 79 F N -1.474 118.393 119.950 -0.140 0.000 2.705 79 F HA -0.238 4.289 4.527 0.000 0.000 0.413 79 F C 0.912 176.898 175.800 0.310 0.000 0.588 79 F CA 0.937 58.948 58.000 0.019 0.000 1.187 79 F CB -1.539 37.508 39.000 0.078 0.000 1.737 79 F HN 0.338 nan 8.300 nan 0.000 0.285 80 E N 1.352 121.782 120.200 0.383 0.000 2.324 80 E HA 0.336 4.686 4.350 0.000 0.000 0.271 80 E C -0.149 176.660 176.600 0.348 0.000 1.028 80 E CA 0.260 56.858 56.400 0.330 0.000 0.890 80 E CB 1.040 30.860 29.700 0.201 0.000 1.004 80 E HN 0.105 nan 8.360 nan 0.000 0.431 81 S N 5.333 121.194 115.700 0.269 0.000 2.539 81 S HA 0.306 4.776 4.470 0.000 0.000 0.235 81 S C -2.050 172.657 174.600 0.178 0.000 1.326 81 S CA -1.534 56.759 58.200 0.156 0.000 1.183 81 S CB 0.991 64.231 63.200 0.066 0.000 1.073 81 S HN 0.424 nan 8.310 nan 0.000 0.480 82 P HA -0.120 nan 4.420 nan 0.000 0.217 82 P C 0.828 178.203 177.300 0.124 0.000 1.148 82 P CA 1.130 64.298 63.100 0.113 0.000 0.828 82 P CB 0.012 31.760 31.700 0.080 0.000 0.783 83 N N -1.769 117.002 118.700 0.119 0.000 2.280 83 N HA -0.039 4.701 4.740 0.000 0.000 0.192 83 N C 0.168 175.809 175.510 0.218 0.000 1.109 83 N CA -0.618 52.510 53.050 0.129 0.000 0.855 83 N CB -1.099 37.430 38.487 0.071 0.000 0.974 83 N HN -0.059 nan 8.380 nan 0.000 0.482 84 F N 0.287 120.263 119.950 0.043 0.000 2.891 84 F HA -0.265 4.262 4.527 0.000 0.000 0.272 84 F C 0.619 176.439 175.800 0.032 0.000 1.004 84 F CA 0.767 58.806 58.000 0.065 0.000 0.938 84 F CB -1.589 37.475 39.000 0.106 0.000 0.939 84 F HN 0.248 nan 8.300 nan 0.000 0.833 85 T N -0.178 114.285 114.554 -0.151 0.000 2.954 85 T HA 0.151 4.501 4.350 0.000 0.000 0.252 85 T C 0.672 175.219 174.700 -0.255 0.000 0.983 85 T CA 0.104 62.087 62.100 -0.195 0.000 0.941 85 T CB 0.081 68.886 68.868 -0.105 0.000 1.141 85 T HN 0.075 nan 8.240 nan 0.000 0.500 86 K N 2.874 123.091 120.400 -0.305 0.000 2.322 86 K HA 0.243 4.563 4.320 0.000 0.000 0.283 86 K C 1.121 177.600 176.600 -0.202 0.000 1.042 86 K CA -0.148 55.921 56.287 -0.364 0.000 0.958 86 K CB 1.056 33.056 32.500 -0.832 0.000 0.984 86 K HN 0.329 nan 8.250 nan 0.000 0.473 87 K N 1.191 121.528 120.400 -0.105 0.000 2.032 87 K HA -0.149 4.171 4.320 0.000 0.000 0.209 87 K C 1.937 178.568 176.600 0.052 0.000 1.048 87 K CA 1.416 57.684 56.287 -0.031 0.000 0.927 87 K CB -0.091 32.417 32.500 0.015 0.000 0.712 87 K HN 0.378 nan 8.250 nan 0.000 0.441 88 S N 1.379 117.183 115.700 0.173 0.000 2.365 88 S HA -0.170 4.300 4.470 0.000 0.000 0.225 88 S C 1.989 176.730 174.600 0.234 0.000 1.039 88 S CA 1.295 59.636 58.200 0.236 0.000 1.033 88 S CB -0.240 63.174 63.200 0.357 0.000 0.887 88 S HN 0.211 nan 8.310 nan 0.000 0.447 89 I N 1.430 122.181 120.570 0.301 0.000 2.546 89 I HA -0.056 4.114 4.170 0.000 0.000 0.255 89 I C 1.826 178.082 176.117 0.231 0.000 1.163 89 I CA 1.256 62.746 61.300 0.316 0.000 1.457 89 I CB -0.199 38.070 38.000 0.448 0.000 1.092 89 I HN 0.113 nan 8.210 nan 0.000 0.434 90 K N 0.025 120.435 120.400 0.017 0.000 2.057 90 K HA -0.114 4.206 4.320 0.000 0.000 0.206 90 K C 1.933 178.581 176.600 0.080 0.000 1.050 90 K CA 1.110 57.356 56.287 -0.068 0.000 0.935 90 K CB -0.141 32.162 32.500 -0.328 0.000 0.715 90 K HN 0.237 nan 8.250 nan 0.000 0.439 91 E N 1.034 121.265 120.200 0.051 0.000 2.072 91 E HA -0.114 4.236 4.350 0.000 0.000 0.191 91 E C 2.077 178.698 176.600 0.036 0.000 0.985 91 E CA 0.896 57.329 56.400 0.055 0.000 0.801 91 E CB -0.162 29.571 29.700 0.055 0.000 0.750 91 E HN 0.319 nan 8.360 nan 0.000 0.452 92 I N 1.170 121.742 120.570 0.003 0.000 2.179 92 I HA -0.280 3.891 4.170 0.000 0.000 0.242 92 I C 2.476 178.386 176.117 -0.344 0.000 1.088 92 I CA 1.189 62.423 61.300 -0.110 0.000 1.357 92 I CB -0.341 37.590 38.000 -0.114 0.000 1.051 92 I HN 0.003 nan 8.210 nan 0.000 0.409 93 A N 0.006 122.623 122.820 -0.340 0.000 1.908 93 A HA -0.218 4.102 4.320 0.000 0.000 0.218 93 A C 2.476 179.997 177.584 -0.105 0.000 1.181 93 A CA 2.312 54.061 52.037 -0.480 0.000 0.627 93 A CB -0.776 18.298 19.000 0.123 0.000 0.818 93 A HN 0.403 nan 8.150 nan 0.000 0.445 94 S N 0.062 115.826 115.700 0.107 0.000 2.368 94 S HA -0.112 4.358 4.470 0.000 0.000 0.225 94 S C 2.259 176.901 174.600 0.070 0.000 1.030 94 S CA 1.440 59.741 58.200 0.169 0.000 0.999 94 S CB -0.290 63.004 63.200 0.156 0.000 0.844 94 S HN 0.638 nan 8.310 nan 0.000 0.459 95 S N 1.359 117.056 115.700 -0.005 0.000 2.383 95 S HA 0.017 4.487 4.470 0.000 0.000 0.227 95 S C 1.722 176.250 174.600 -0.120 0.000 1.026 95 S CA 0.769 58.941 58.200 -0.046 0.000 0.981 95 S CB -0.261 62.931 63.200 -0.013 0.000 0.818 95 S HN 0.343 nan 8.310 nan 0.000 0.472 96 I N 1.379 121.837 120.570 -0.187 0.000 2.353 96 I HA -0.039 4.131 4.170 0.000 0.000 0.248 96 I C 2.577 178.771 176.117 0.129 0.000 1.119 96 I CA 0.872 62.088 61.300 -0.140 0.000 1.417 96 I CB -1.711 36.069 38.000 -0.366 0.000 1.078 96 I HN 0.286 nan 8.210 nan 0.000 0.421 97 S N 1.116 116.941 115.700 0.209 0.000 2.359 97 S HA -0.200 4.270 4.470 0.000 0.000 0.224 97 S C 2.223 176.908 174.600 0.141 0.000 1.035 97 S CA 1.399 59.748 58.200 0.249 0.000 1.018 97 S CB -0.092 63.293 63.200 0.308 0.000 0.876 97 S HN 0.396 nan 8.310 nan 0.000 0.448 98 R N 0.124 120.679 120.500 0.091 0.000 2.115 98 R HA 0.124 4.464 4.340 0.000 0.000 0.226 98 R C 2.418 178.737 176.300 0.030 0.000 1.100 98 R CA 1.105 57.236 56.100 0.053 0.000 0.980 98 R CB -0.401 29.919 30.300 0.033 0.000 0.875 98 R HN 0.417 nan 8.270 nan 0.000 0.445 99 L N 0.593 121.823 121.223 0.012 0.000 2.072 99 L HA -0.118 4.222 4.340 0.000 0.000 0.205 99 L C 2.068 178.968 176.870 0.050 0.000 1.079 99 L CA 1.783 56.621 54.840 -0.003 0.000 0.752 99 L CB -0.206 41.816 42.059 -0.062 0.000 0.906 99 L HN 0.336 nan 8.230 nan 0.000 0.436 100 T N -5.147 109.468 114.554 0.101 0.000 3.044 100 T HA 0.215 4.565 4.350 0.000 0.000 0.250 100 T C 1.373 176.131 174.700 0.097 0.000 1.081 100 T CA 0.489 62.667 62.100 0.130 0.000 1.040 100 T CB 0.681 69.689 68.868 0.232 0.000 0.962 100 T HN 0.468 nan 8.240 nan 0.000 0.506 101 G N 1.128 109.977 108.800 0.081 0.000 2.179 101 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 101 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 101 G C 0.116 175.040 174.900 0.040 0.000 0.977 101 G CA 0.001 45.134 45.100 0.055 0.000 0.641 101 G HN 0.718 nan 8.290 nan 0.000 0.533 102 V N 3.052 122.982 119.914 0.026 0.000 2.397 102 V HA 0.482 4.602 4.120 0.000 0.000 0.262 102 V C 1.163 177.228 176.094 -0.048 0.000 1.047 102 V CA 0.359 62.610 62.300 -0.081 0.000 1.003 102 V CB 0.155 31.804 31.823 -0.290 0.000 1.037 102 V HN 0.574 nan 8.190 nan 0.000 0.480 103 I N 0.674 121.273 120.570 0.049 0.000 3.205 103 I HA 0.704 4.874 4.170 0.000 0.000 0.310 103 I C 0.188 176.365 176.117 0.099 0.000 1.089 103 I CA -0.770 60.611 61.300 0.136 0.000 1.023 103 I CB 1.498 39.536 38.000 0.064 0.000 1.269 103 I HN 0.434 nan 8.210 nan 0.000 0.512 104 D N 1.092 121.474 120.400 -0.030 0.000 2.798 104 D HA -0.173 4.467 4.640 0.000 0.000 0.237 104 D C -1.331 175.012 176.300 0.071 0.000 1.092 104 D CA 1.039 55.014 54.000 -0.041 0.000 0.727 104 D CB -1.161 39.642 40.800 0.005 0.000 1.087 104 D HN 0.683 nan 8.370 nan 0.000 0.437 105 Y N -1.831 118.465 120.300 -0.008 0.000 2.587 105 Y HA 0.695 5.245 4.550 0.000 0.000 0.337 105 Y C 1.279 177.134 175.900 -0.074 0.000 1.065 105 Y CA -1.126 56.950 58.100 -0.040 0.000 1.126 105 Y CB 1.028 39.346 38.460 -0.236 0.000 1.279 105 Y HN -0.296 nan 8.280 nan 0.000 0.489 106 K N 0.704 121.106 120.400 0.003 0.000 2.367 106 K HA 0.462 4.782 4.320 0.000 0.000 0.195 106 K C 0.153 176.563 176.600 -0.317 0.000 1.060 106 K CA 0.380 56.610 56.287 -0.095 0.000 1.022 106 K CB 0.942 33.435 32.500 -0.011 0.000 0.894 106 K HN 1.001 nan 8.250 nan 0.000 0.540 107 G N -0.288 108.291 108.800 -0.369 0.000 2.550 107 G HA2 0.383 4.343 3.960 0.000 0.000 0.293 107 G HA3 0.383 4.343 3.960 0.000 0.000 0.293 107 G C -2.332 172.388 174.900 -0.300 0.000 1.402 107 G CA -0.534 44.123 45.100 -0.738 0.000 0.784 107 G HN 0.011 nan 8.290 nan 0.000 0.482 108 Y N 0.463 120.589 120.300 -0.290 0.000 2.482 108 Y HA 0.680 5.230 4.550 0.000 0.000 0.334 108 Y C -1.362 174.543 175.900 0.007 0.000 1.091 108 Y CA -1.033 56.979 58.100 -0.146 0.000 1.027 108 Y CB 2.579 40.961 38.460 -0.130 0.000 1.306 108 Y HN 0.632 nan 8.280 nan 0.000 0.446 109 N N 5.231 123.652 118.700 -0.464 0.000 2.500 109 N HA 0.276 5.016 4.740 0.000 0.000 0.291 109 N C -0.562 174.761 175.510 -0.311 0.000 1.092 109 N CA -0.421 52.516 53.050 -0.189 0.000 0.890 109 N CB 1.589 40.008 38.487 -0.112 0.000 1.466 109 N HN 0.881 nan 8.380 nan 0.000 0.507 110 L N 2.167 123.361 121.223 -0.048 0.000 2.465 110 L HA 0.078 4.418 4.340 0.000 0.000 0.224 110 L C 1.298 178.180 176.870 0.020 0.000 1.145 110 L CA 0.521 55.369 54.840 0.013 0.000 0.834 110 L CB -0.109 42.000 42.059 0.083 0.000 0.944 110 L HN 0.490 nan 8.230 nan 0.000 0.451 111 N N 0.515 119.230 118.700 0.026 0.000 2.383 111 N HA -0.008 4.732 4.740 0.000 0.000 0.192 111 N C 1.096 176.604 175.510 -0.004 0.000 1.141 111 N CA 0.366 53.442 53.050 0.043 0.000 0.851 111 N CB 0.188 38.722 38.487 0.077 0.000 0.976 111 N HN 0.473 nan 8.380 nan 0.000 0.465 112 I N -3.092 117.440 120.570 -0.063 0.000 3.947 112 I HA 0.401 4.571 4.170 0.000 0.000 0.327 112 I C -0.715 175.343 176.117 -0.098 0.000 1.519 112 I CA -0.300 60.955 61.300 -0.074 0.000 1.122 112 I CB 0.182 38.130 38.000 -0.087 0.000 1.146 112 I HN -0.192 nan 8.210 nan 0.000 0.442 113 I N 2.638 123.146 120.570 -0.103 0.000 2.312 113 I HA 0.276 4.446 4.170 0.000 0.000 0.290 113 I C -0.290 175.749 176.117 -0.130 0.000 1.008 113 I CA -0.518 60.701 61.300 -0.135 0.000 1.226 113 I CB 0.687 38.594 38.000 -0.155 0.000 1.371 113 I HN 0.038 nan 8.210 nan 0.000 0.468 114 D N 5.655 125.978 120.400 -0.129 0.000 2.586 114 D HA 0.054 4.694 4.640 0.000 0.000 0.234 114 D C 1.229 177.437 176.300 -0.152 0.000 1.132 114 D CA 1.500 55.429 54.000 -0.117 0.000 0.860 114 D CB 0.998 41.734 40.800 -0.106 0.000 1.159 114 D HN 0.969 nan 8.370 nan 0.000 0.490 115 G N 1.350 110.080 108.800 -0.118 0.000 2.179 115 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 115 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 115 G C 0.253 175.086 174.900 -0.111 0.000 0.977 115 G CA 0.226 45.254 45.100 -0.120 0.000 0.641 115 G HN 0.517 nan 8.290 nan 0.000 0.533 116 V N 1.317 121.170 119.914 -0.101 0.000 2.417 116 V HA 0.689 4.809 4.120 0.000 0.000 0.291 116 V C 0.228 176.339 176.094 0.029 0.000 1.024 116 V CA -0.621 61.657 62.300 -0.036 0.000 0.861 116 V CB 1.899 33.694 31.823 -0.046 0.000 0.985 116 V HN 0.408 nan 8.190 nan 0.000 0.436 117 I N 8.161 128.776 120.570 0.074 0.000 2.355 117 I HA 0.542 4.712 4.170 0.000 0.000 0.288 117 I C -2.309 173.947 176.117 0.232 0.000 0.999 117 I CA -2.283 59.104 61.300 0.145 0.000 1.163 117 I CB 2.377 40.456 38.000 0.131 0.000 1.316 117 I HN 0.461 nan 8.210 nan 0.000 0.454 118 P HA 0.135 nan 4.420 nan 0.000 0.278 118 P C -1.555 176.058 177.300 0.521 0.000 1.238 118 P CA -0.235 63.083 63.100 0.362 0.000 0.794 118 P CB 0.764 32.670 31.700 0.343 0.000 0.955 119 W N 2.652 124.101 121.300 0.248 0.000 3.127 119 W HA 0.262 4.923 4.660 0.000 0.000 0.330 119 W C -1.419 175.152 176.519 0.087 0.000 1.187 119 W CA -0.525 56.912 57.345 0.153 0.000 1.198 119 W CB 2.596 32.153 29.460 0.162 0.000 1.408 119 W HN 0.252 nan 8.180 nan 0.000 0.529 120 N N 3.982 122.304 118.700 -0.630 0.000 2.408 120 N HA 0.079 4.819 4.740 0.000 0.000 0.280 120 N C 0.352 175.509 175.510 -0.590 0.000 1.002 120 N CA -0.305 52.424 53.050 -0.536 0.000 0.907 120 N CB 1.469 39.588 38.487 -0.614 0.000 1.161 120 N HN 0.467 nan 8.380 nan 0.000 0.488 121 Y N 3.089 123.214 120.300 -0.291 0.000 2.089 121 Y HA -0.128 4.422 4.550 0.000 0.000 0.282 121 Y C -0.047 175.650 175.900 -0.338 0.000 1.139 121 Y CA 1.631 59.622 58.100 -0.182 0.000 1.123 121 Y CB -0.110 38.227 38.460 -0.206 0.000 0.980 121 Y HN 0.456 nan 8.280 nan 0.000 0.493 122 Y N -0.112 120.022 120.300 -0.278 0.000 2.301 122 Y HA 0.299 4.849 4.550 0.000 0.000 0.325 122 Y C 0.515 175.842 175.900 -0.954 0.000 1.203 122 Y CA -1.050 56.716 58.100 -0.556 0.000 1.255 122 Y CB 0.479 38.835 38.460 -0.174 0.000 1.232 122 Y HN -0.084 nan 8.280 nan 0.000 0.501 123 L N 1.416 121.599 121.223 -1.733 0.000 2.607 123 L HA 0.207 4.548 4.340 0.000 0.000 0.228 123 L C 0.322 176.589 176.870 -1.005 0.000 1.123 123 L CA 0.225 54.109 54.840 -1.593 0.000 0.890 123 L CB -0.526 40.213 42.059 -2.200 0.000 1.103 123 L HN 0.651 nan 8.230 nan 0.000 0.468 124 S N -1.572 113.812 115.700 -0.527 0.000 2.588 124 S HA 0.715 5.186 4.470 0.000 0.000 0.269 124 S C -0.737 173.893 174.600 0.051 0.000 1.157 124 S CA -0.887 57.282 58.200 -0.053 0.000 0.824 124 S CB 1.619 64.869 63.200 0.083 0.000 1.126 124 S HN 0.103 nan 8.310 nan 0.000 0.464 125 C N 0.481 119.703 119.300 -0.131 0.000 2.797 125 C HA 0.783 5.243 4.460 0.000 0.000 0.306 125 C C -0.334 174.322 174.990 -0.556 0.000 1.207 125 C CA -0.905 57.909 59.018 -0.339 0.000 1.507 125 C CB 0.852 28.514 27.740 -0.131 0.000 2.028 125 C HN 1.245 nan 8.230 nan 0.000 0.475 126 K N 1.763 121.679 120.400 -0.807 0.000 2.484 126 K HA 0.210 4.530 4.320 0.000 0.000 0.280 126 K C -0.042 176.478 176.600 -0.133 0.000 1.013 126 K CA -0.300 55.788 56.287 -0.332 0.000 1.029 126 K CB 0.320 32.770 32.500 -0.085 0.000 0.902 126 K HN 0.780 nan 8.250 nan 0.000 0.481 127 L N 4.948 126.140 121.223 -0.052 0.000 2.640 127 L HA -0.034 4.306 4.340 0.000 0.000 0.280 127 L C 1.190 178.053 176.870 -0.012 0.000 1.229 127 L CA 2.289 57.120 54.840 -0.016 0.000 0.919 127 L CB -0.087 41.978 42.059 0.009 0.000 1.168 127 L HN 1.003 nan 8.230 nan 0.000 0.496 128 G N 3.075 111.871 108.800 -0.007 0.000 2.179 128 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 128 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 128 G C 0.222 175.118 174.900 -0.006 0.000 0.977 128 G CA 0.342 45.441 45.100 -0.001 0.000 0.641 128 G HN 0.629 nan 8.290 nan 0.000 0.533 129 E N 1.082 121.271 120.200 -0.019 0.000 2.518 129 E HA 0.362 4.712 4.350 0.000 0.000 0.240 129 E C -0.304 176.281 176.600 -0.025 0.000 0.996 129 E CA -0.454 55.935 56.400 -0.019 0.000 0.768 129 E CB 0.985 30.677 29.700 -0.014 0.000 1.329 129 E HN 0.149 nan 8.360 nan 0.000 0.408 130 T N 2.920 117.467 114.554 -0.013 0.000 2.871 130 T HA -0.044 4.306 4.350 0.000 0.000 0.296 130 T C 0.624 175.327 174.700 0.005 0.000 0.998 130 T CA 0.475 62.571 62.100 -0.006 0.000 1.162 130 T CB 0.092 68.955 68.868 -0.010 0.000 0.947 130 T HN 0.585 nan 8.240 nan 0.000 0.536 131 K N 0.480 120.903 120.400 0.038 0.000 3.500 131 K HA -0.219 4.101 4.320 0.000 0.000 0.313 131 K C 1.640 178.241 176.600 0.001 0.000 1.338 131 K CA 0.930 57.263 56.287 0.077 0.000 0.963 131 K CB -1.981 30.566 32.500 0.079 0.000 1.267 131 K HN 0.799 nan 8.250 nan 0.000 0.448 132 S N -0.614 115.088 115.700 0.003 0.000 2.474 132 S HA -0.122 4.349 4.470 0.000 0.000 0.235 132 S C 1.049 175.746 174.600 0.162 0.000 0.997 132 S CA 0.869 59.089 58.200 0.034 0.000 0.949 132 S CB -0.285 62.932 63.200 0.028 0.000 0.766 132 S HN 0.527 nan 8.310 nan 0.000 0.517 133 H N -0.014 119.029 119.070 -0.046 0.000 2.505 133 H HA 0.509 5.065 4.556 0.000 0.000 0.286 133 H C 1.969 177.122 175.328 -0.291 0.000 1.072 133 H CA -0.033 56.018 56.048 0.004 0.000 1.141 133 H CB 0.330 30.241 29.762 0.248 0.000 1.550 133 H HN 0.529 nan 8.280 nan 0.000 0.547 134 A N 1.137 123.646 122.820 -0.518 0.000 1.917 134 A HA -0.194 4.126 4.320 0.000 0.000 0.219 134 A C 2.090 179.330 177.584 -0.574 0.000 1.182 134 A CA 1.366 52.780 52.037 -1.039 0.000 0.633 134 A CB -0.354 18.273 19.000 -0.621 0.000 0.819 134 A HN 0.364 nan 8.150 nan 0.000 0.448 135 I N -1.772 118.485 120.570 -0.521 0.000 2.614 135 I HA -0.150 4.020 4.170 0.000 0.000 0.258 135 I C 1.875 177.678 176.117 -0.522 0.000 1.189 135 I CA 1.127 62.113 61.300 -0.524 0.000 1.462 135 I CB -0.228 37.411 38.000 -0.602 0.000 1.092 135 I HN 0.421 nan 8.210 nan 0.000 0.442 136 Y N -1.969 118.138 120.300 -0.321 0.000 2.301 136 Y HA -0.030 4.520 4.550 0.000 0.000 0.295 136 Y C 1.727 177.380 175.900 -0.412 0.000 1.119 136 Y CA 0.833 58.674 58.100 -0.432 0.000 1.162 136 Y CB -1.085 36.980 38.460 -0.659 0.000 1.046 136 Y HN 0.108 nan 8.280 nan 0.000 0.538 137 W N 0.747 122.010 121.300 -0.061 0.000 3.180 137 W HA 0.045 4.706 4.660 0.000 0.000 0.254 137 W C 1.619 178.119 176.519 -0.033 0.000 1.318 137 W CA 0.287 57.620 57.345 -0.020 0.000 1.608 137 W CB -0.145 29.329 29.460 0.024 0.000 1.124 137 W HN 0.081 nan 8.180 nan 0.000 0.694 138 D N 1.391 121.832 120.400 0.068 0.000 2.269 138 D HA -0.274 4.366 4.640 0.000 0.000 0.191 138 D C 1.750 178.073 176.300 0.038 0.000 1.007 138 D CA 2.080 56.116 54.000 0.060 0.000 0.855 138 D CB 0.093 40.863 40.800 -0.050 0.000 0.979 138 D HN 0.060 nan 8.370 nan 0.000 0.452 139 K N -0.752 119.570 120.400 -0.130 0.000 2.186 139 K HA 0.110 4.430 4.320 0.000 0.000 0.202 139 K C 2.422 178.976 176.600 -0.078 0.000 1.052 139 K CA 0.293 56.424 56.287 -0.260 0.000 0.965 139 K CB 0.096 32.097 32.500 -0.832 0.000 0.746 139 K HN 0.285 nan 8.250 nan 0.000 0.457 140 I N 0.902 121.508 120.570 0.060 0.000 2.208 140 I HA -0.309 3.861 4.170 0.000 0.000 0.245 140 I C 2.158 178.449 176.117 0.289 0.000 1.097 140 I CA 1.167 62.686 61.300 0.365 0.000 1.363 140 I CB -0.241 38.100 38.000 0.568 0.000 1.051 140 I HN 0.045 nan 8.210 nan 0.000 0.413 141 S N 0.374 116.159 115.700 0.141 0.000 2.359 141 S HA -0.246 4.225 4.470 0.000 0.000 0.224 141 S C 2.018 176.608 174.600 -0.017 0.000 1.035 141 S CA 1.519 59.616 58.200 -0.173 0.000 1.018 141 S CB -0.255 62.466 63.200 -0.798 0.000 0.876 141 S HN 0.369 nan 8.310 nan 0.000 0.448 142 K N 0.801 121.284 120.400 0.138 0.000 2.026 142 K HA -0.113 4.207 4.320 0.000 0.000 0.208 142 K C 2.225 178.989 176.600 0.273 0.000 1.048 142 K CA 1.289 57.752 56.287 0.292 0.000 0.929 142 K CB -0.361 32.285 32.500 0.245 0.000 0.713 142 K HN 0.238 nan 8.250 nan 0.000 0.439 143 L N 1.692 123.080 121.223 0.276 0.000 1.990 143 L HA -0.206 4.134 4.340 0.000 0.000 0.213 143 L C 2.093 179.143 176.870 0.301 0.000 1.072 143 L CA 1.689 56.709 54.840 0.299 0.000 0.755 143 L CB -0.401 41.888 42.059 0.383 0.000 0.889 143 L HN 0.252 nan 8.230 nan 0.000 0.432 144 L N -1.513 119.917 121.223 0.345 0.000 2.056 144 L HA -0.177 4.163 4.340 0.000 0.000 0.207 144 L C 2.474 179.501 176.870 0.261 0.000 1.078 144 L CA 0.850 55.937 54.840 0.413 0.000 0.749 144 L CB -0.623 41.774 42.059 0.564 0.000 0.901 144 L HN 0.355 nan 8.230 nan 0.000 0.433 145 L N -0.230 121.149 121.223 0.260 0.000 2.056 145 L HA -0.194 4.146 4.340 0.000 0.000 0.207 145 L C 2.549 179.485 176.870 0.110 0.000 1.078 145 L CA 1.681 56.613 54.840 0.153 0.000 0.749 145 L CB -0.571 41.722 42.059 0.391 0.000 0.901 145 L HN 0.222 nan 8.230 nan 0.000 0.433 146 Q N -1.536 118.368 119.800 0.172 0.000 2.135 146 Q HA -0.295 4.045 4.340 0.000 0.000 0.204 146 Q C 2.148 178.210 176.000 0.103 0.000 0.981 146 Q CA 1.874 57.755 55.803 0.128 0.000 0.856 146 Q CB -0.273 28.557 28.738 0.154 0.000 0.902 146 Q HN 0.629 nan 8.270 nan 0.000 0.425 147 H N 0.457 119.549 119.070 0.037 0.000 2.357 147 H HA -0.043 4.513 4.556 0.000 0.000 0.301 147 H C 1.769 177.062 175.328 -0.059 0.000 1.082 147 H CA 1.510 57.554 56.048 -0.006 0.000 1.342 147 H CB -0.091 29.683 29.762 0.021 0.000 1.389 147 H HN 0.150 nan 8.280 nan 0.000 0.511 148 I N 0.139 120.602 120.570 -0.178 0.000 2.208 148 I HA -0.290 3.880 4.170 0.000 0.000 0.245 148 I C 2.229 178.250 176.117 -0.160 0.000 1.097 148 I CA 1.877 63.004 61.300 -0.288 0.000 1.363 148 I CB -0.510 37.268 38.000 -0.370 0.000 1.051 148 I HN 0.490 nan 8.210 nan 0.000 0.413 149 T N -2.069 112.421 114.554 -0.108 0.000 3.098 149 T HA -0.082 4.268 4.350 0.000 0.000 0.266 149 T C 1.537 176.162 174.700 -0.125 0.000 1.145 149 T CA 0.619 62.668 62.100 -0.084 0.000 1.092 149 T CB -0.289 68.555 68.868 -0.039 0.000 0.908 149 T HN 0.332 nan 8.240 nan 0.000 0.526 150 K N -0.175 120.101 120.400 -0.206 0.000 2.432 150 K HA 0.058 4.379 4.320 0.000 0.000 0.196 150 K C 1.815 178.097 176.600 -0.530 0.000 1.038 150 K CA 0.636 56.710 56.287 -0.354 0.000 0.986 150 K CB 0.033 32.264 32.500 -0.449 0.000 0.782 150 K HN 0.603 nan 8.250 nan 0.000 0.485 151 H N -0.740 118.176 119.070 -0.256 0.000 2.373 151 H HA 0.046 4.602 4.556 0.000 0.000 0.290 151 H C 0.951 176.181 175.328 -0.162 0.000 0.989 151 H CA 0.315 56.226 56.048 -0.228 0.000 1.250 151 H CB -0.011 29.565 29.762 -0.309 0.000 1.477 151 H HN -0.038 nan 8.280 nan 0.000 0.551 152 V N 1.025 120.923 119.914 -0.026 0.000 2.963 152 V HA 0.097 4.217 4.120 0.000 0.000 0.306 152 V C 0.910 176.978 176.094 -0.043 0.000 1.077 152 V CA 0.117 62.394 62.300 -0.038 0.000 1.124 152 V CB 1.478 33.280 31.823 -0.035 0.000 0.987 152 V HN 0.223 nan 8.190 nan 0.000 0.487 153 S N 1.755 117.436 115.700 -0.031 0.000 2.503 153 S HA 0.301 4.771 4.470 0.000 0.000 0.215 153 S C 0.327 174.920 174.600 -0.012 0.000 1.003 153 S CA 0.169 58.353 58.200 -0.028 0.000 0.910 153 S CB 0.412 63.595 63.200 -0.027 0.000 0.790 153 S HN 0.699 nan 8.310 nan 0.000 0.514 154 V N 2.746 122.662 119.914 0.004 0.000 2.569 154 V HA 0.480 4.601 4.120 0.000 0.000 0.301 154 V C -1.158 174.965 176.094 0.048 0.000 1.044 154 V CA -0.830 61.486 62.300 0.028 0.000 0.874 154 V CB 1.861 33.712 31.823 0.046 0.000 1.002 154 V HN 0.264 nan 8.190 nan 0.000 0.424 155 L N 5.731 126.978 121.223 0.039 0.000 2.282 155 L HA 0.619 4.959 4.340 0.000 0.000 0.288 155 L C -1.228 175.697 176.870 0.092 0.000 1.033 155 L CA -0.213 54.651 54.840 0.039 0.000 0.807 155 L CB 1.113 43.163 42.059 -0.015 0.000 1.209 155 L HN 0.667 nan 8.230 nan 0.000 0.423 156 Y N 5.658 125.926 120.300 -0.054 0.000 2.388 156 Y HA 0.516 5.067 4.550 0.000 0.000 0.328 156 Y C -0.907 174.878 175.900 -0.191 0.000 0.963 156 Y CA -1.531 56.519 58.100 -0.083 0.000 1.240 156 Y CB 0.745 39.212 38.460 0.011 0.000 1.118 156 Y HN 0.706 nan 8.280 nan 0.000 0.484 157 C N 6.966 126.004 119.300 -0.436 0.000 2.358 157 C HA 0.677 5.137 4.460 0.000 0.000 0.342 157 C C -0.446 174.131 174.990 -0.688 0.000 1.234 157 C CA -0.901 57.606 59.018 -0.852 0.000 1.969 157 C CB 0.313 27.247 27.740 -1.343 0.000 2.346 157 C HN 0.742 nan 8.230 nan 0.000 0.525 158 L N 2.991 123.909 121.223 -0.509 0.000 2.305 158 L HA 0.749 5.089 4.340 0.000 0.000 0.284 158 L C 0.488 177.458 176.870 0.166 0.000 1.013 158 L CA 0.520 55.211 54.840 -0.249 0.000 0.819 158 L CB 1.116 42.964 42.059 -0.352 0.000 1.227 158 L HN 1.051 nan 8.230 nan 0.000 0.417 159 G N 2.351 111.266 108.800 0.193 0.000 2.992 159 G HA2 -0.125 3.835 3.960 0.000 0.000 0.677 159 G HA3 -0.125 3.835 3.960 0.000 0.000 0.677 159 G C 0.247 175.269 174.900 0.204 0.000 1.191 159 G CA -0.686 44.593 45.100 0.298 0.000 1.178 159 G HN 0.589 nan 8.290 nan 0.000 0.506 160 K N 0.468 120.904 120.400 0.060 0.000 2.148 160 K HA -0.065 4.256 4.320 0.000 0.000 0.204 160 K C 2.521 179.125 176.600 0.007 0.000 1.050 160 K CA 1.808 58.085 56.287 -0.017 0.000 0.942 160 K CB 0.013 32.416 32.500 -0.162 0.000 0.724 160 K HN 0.499 nan 8.250 nan 0.000 0.446 161 T N 1.550 116.109 114.554 0.009 0.000 2.770 161 T HA -0.091 4.259 4.350 0.000 0.000 0.263 161 T C 1.250 175.918 174.700 -0.053 0.000 1.039 161 T CA 1.312 63.403 62.100 -0.016 0.000 1.142 161 T CB -0.243 68.618 68.868 -0.013 0.000 0.868 161 T HN 0.155 nan 8.240 nan 0.000 0.435 162 D N 0.952 121.302 120.400 -0.084 0.000 2.149 162 D HA -0.058 4.582 4.640 0.000 0.000 0.198 162 D C 0.823 176.824 176.300 -0.498 0.000 0.990 162 D CA 1.092 54.921 54.000 -0.285 0.000 0.839 162 D CB -0.273 40.315 40.800 -0.354 0.000 0.948 162 D HN 0.415 nan 8.370 nan 0.000 0.460 163 F N -0.055 119.839 119.950 -0.094 0.000 2.772 163 F HA 0.212 4.739 4.527 0.000 0.000 0.302 163 F C 1.927 177.664 175.800 -0.105 0.000 1.136 163 F CA -0.352 57.565 58.000 -0.139 0.000 1.322 163 F CB 0.296 39.202 39.000 -0.158 0.000 0.967 163 F HN -0.236 nan 8.300 nan 0.000 0.513 164 S N 0.727 116.438 115.700 0.018 0.000 2.419 164 S HA -0.246 4.224 4.470 0.000 0.000 0.235 164 S C 1.823 176.426 174.600 0.004 0.000 1.019 164 S CA 2.093 60.295 58.200 0.004 0.000 0.982 164 S CB -0.207 62.983 63.200 -0.016 0.000 0.789 164 S HN 0.467 nan 8.310 nan 0.000 0.490 165 N N 0.051 118.751 118.700 0.000 0.000 2.177 165 N HA 0.287 5.027 4.740 0.000 0.000 0.218 165 N C 1.021 176.539 175.510 0.013 0.000 1.182 165 N CA -0.086 52.968 53.050 0.006 0.000 0.882 165 N CB -0.276 38.215 38.487 0.005 0.000 1.052 165 N HN 0.424 nan 8.380 nan 0.000 0.519 166 I N 0.936 121.520 120.570 0.022 0.000 2.502 166 I HA -0.335 3.835 4.170 0.000 0.000 0.258 166 I C 1.340 177.468 176.117 0.020 0.000 1.172 166 I CA 1.004 62.316 61.300 0.020 0.000 1.430 166 I CB 0.045 38.091 38.000 0.077 0.000 1.086 166 I HN 0.247 nan 8.210 nan 0.000 0.440 167 R N 1.147 121.658 120.500 0.018 0.000 2.228 167 R HA -0.252 4.088 4.340 0.000 0.000 0.264 167 R C 1.927 178.245 176.300 0.031 0.000 1.179 167 R CA 1.602 57.713 56.100 0.018 0.000 0.998 167 R CB -1.060 29.249 30.300 0.014 0.000 0.885 167 R HN 0.462 nan 8.270 nan 0.000 0.466 168 A N 1.054 123.899 122.820 0.042 0.000 2.255 168 A HA -0.028 4.292 4.320 0.000 0.000 0.206 168 A C 1.440 179.076 177.584 0.086 0.000 1.193 168 A CA 0.579 52.653 52.037 0.062 0.000 0.794 168 A CB -0.188 18.855 19.000 0.072 0.000 0.794 168 A HN 0.264 nan 8.150 nan 0.000 0.481 169 K N -1.037 119.410 120.400 0.078 0.000 2.305 169 K HA 0.264 4.584 4.320 0.000 0.000 0.199 169 K C 0.757 177.400 176.600 0.072 0.000 1.047 169 K CA 0.537 56.880 56.287 0.094 0.000 0.976 169 K CB -0.087 32.462 32.500 0.082 0.000 0.765 169 K HN 0.426 nan 8.250 nan 0.000 0.474 170 L N -0.663 120.592 121.223 0.052 0.000 3.417 170 L HA -0.359 3.981 4.340 0.000 0.000 0.368 170 L C -0.988 175.903 176.870 0.035 0.000 0.810 170 L CA 1.635 56.501 54.840 0.044 0.000 3.108 170 L CB -0.577 41.515 42.059 0.054 0.000 0.687 170 L HN 0.241 nan 8.230 nan 0.000 0.756 171 E N -1.347 118.876 120.200 0.039 0.000 2.281 171 E HA 0.570 4.920 4.350 0.000 0.000 0.266 171 E C -0.038 176.575 176.600 0.022 0.000 0.893 171 E CA 0.573 56.987 56.400 0.024 0.000 0.798 171 E CB 1.890 31.602 29.700 0.020 0.000 1.245 171 E HN 0.188 nan 8.360 nan 0.000 0.410 172 S N 2.343 118.047 115.700 0.008 0.000 3.095 172 S HA -0.070 4.400 4.470 0.000 0.000 0.270 172 S C -1.689 172.912 174.600 0.001 0.000 1.358 172 S CA 0.426 58.631 58.200 0.008 0.000 0.845 172 S CB -0.399 62.814 63.200 0.021 0.000 1.088 172 S HN 0.570 nan 8.310 nan 0.000 0.726 173 P HA 0.279 nan 4.420 nan 0.000 0.249 173 P C 0.272 177.563 177.300 -0.015 0.000 1.229 173 P CA 0.138 63.232 63.100 -0.011 0.000 0.788 173 P CB 0.061 31.752 31.700 -0.015 0.000 1.072 174 V N 0.801 120.705 119.914 -0.017 0.000 2.686 174 V HA 0.117 4.237 4.120 0.000 0.000 0.295 174 V C 0.783 176.869 176.094 -0.014 0.000 1.057 174 V CA -0.182 62.106 62.300 -0.020 0.000 1.012 174 V CB 0.846 32.653 31.823 -0.026 0.000 1.006 174 V HN -0.012 nan 8.190 nan 0.000 0.477 175 T N 3.960 118.507 114.554 -0.012 0.000 2.778 175 T HA 0.088 4.439 4.350 0.000 0.000 0.282 175 T C 0.255 174.954 174.700 -0.002 0.000 0.983 175 T CA 0.545 62.641 62.100 -0.007 0.000 1.193 175 T CB -0.217 68.648 68.868 -0.004 0.000 0.938 175 T HN 0.830 nan 8.240 nan 0.000 0.523 176 T N 5.160 119.710 114.554 -0.006 0.000 2.809 176 T HA 0.528 4.878 4.350 0.000 0.000 0.284 176 T C 0.042 174.739 174.700 -0.005 0.000 0.992 176 T CA -0.520 61.574 62.100 -0.011 0.000 0.957 176 T CB 0.651 69.503 68.868 -0.028 0.000 0.942 176 T HN 0.410 nan 8.240 nan 0.000 0.439 177 I N 3.155 123.741 120.570 0.025 0.000 2.362 177 I HA 0.420 4.590 4.170 0.000 0.000 0.289 177 I C -0.462 175.695 176.117 0.066 0.000 0.994 177 I CA -1.004 60.325 61.300 0.049 0.000 1.158 177 I CB 1.740 39.777 38.000 0.061 0.000 1.315 177 I HN 0.280 nan 8.210 nan 0.000 0.451 178 V N 6.011 125.921 119.914 -0.007 0.000 2.311 178 V HA 0.564 4.684 4.120 0.000 0.000 0.275 178 V C 0.677 176.730 176.094 -0.069 0.000 1.022 178 V CA -0.398 61.865 62.300 -0.062 0.000 0.830 178 V CB 0.911 32.690 31.823 -0.073 0.000 1.012 178 V HN 0.891 nan 8.190 nan 0.000 0.452 179 G N 2.652 111.439 108.800 -0.021 0.000 2.552 179 G HA2 0.561 4.522 3.960 0.000 0.000 0.318 179 G HA3 0.561 4.522 3.960 0.000 0.000 0.318 179 G C -0.974 173.816 174.900 -0.182 0.000 1.240 179 G CA -0.654 44.395 45.100 -0.085 0.000 1.002 179 G HN 0.451 nan 8.290 nan 0.000 0.493 180 Y N -0.805 119.474 120.300 -0.036 0.000 2.457 180 Y HA 0.179 4.729 4.550 0.000 0.000 0.341 180 Y C 1.064 176.986 175.900 0.037 0.000 1.240 180 Y CA 0.352 58.470 58.100 0.029 0.000 1.437 180 Y CB 0.385 38.924 38.460 0.131 0.000 1.328 180 Y HN 0.610 nan 8.280 nan 0.000 0.588 181 H N 3.812 123.015 119.070 0.221 0.000 2.764 181 H HA 0.111 4.667 4.556 0.000 0.000 0.341 181 H C -1.705 173.709 175.328 0.142 0.000 1.072 181 H CA -1.605 54.528 56.048 0.141 0.000 1.444 181 H CB 1.120 30.970 29.762 0.147 0.000 1.458 181 H HN 0.339 nan 8.280 nan 0.000 0.572 182 P HA -0.169 nan 4.420 nan 0.000 0.218 182 P C 0.028 177.440 177.300 0.186 0.000 1.146 182 P CA 1.880 65.011 63.100 0.051 0.000 0.813 182 P CB 0.271 31.961 31.700 -0.018 0.000 0.778 183 A N -2.048 121.026 122.820 0.423 0.000 2.500 183 A HA 0.586 4.906 4.320 0.000 0.000 0.267 183 A C 1.019 178.707 177.584 0.172 0.000 1.290 183 A CA -0.051 52.145 52.037 0.264 0.000 0.928 183 A CB -0.601 18.550 19.000 0.250 0.000 1.066 183 A HN 0.183 nan 8.150 nan 0.000 0.516 188 Q N 1.220 120.601 119.800 -0.698 0.000 2.408 188 Q HA -0.252 4.088 4.340 0.000 0.000 0.290 188 Q C -0.435 175.348 176.000 -0.362 0.000 1.221 188 Q CA 1.633 57.179 55.803 -0.429 0.000 0.895 188 Q CB -2.166 26.446 28.738 -0.209 0.000 1.241 188 Q HN 0.463 nan 8.270 nan 0.000 0.494 189 F N -1.278 118.540 119.950 -0.220 0.000 2.661 189 F HA 0.208 4.735 4.527 0.000 0.000 0.298 189 F C 2.064 177.709 175.800 -0.258 0.000 1.137 189 F CA 0.380 58.156 58.000 -0.373 0.000 1.454 189 F CB -0.272 38.221 39.000 -0.845 0.000 1.103 189 F HN 0.076 nan 8.300 nan 0.000 0.577 190 E N 1.786 122.062 120.200 0.127 0.000 2.204 190 E HA -0.144 4.207 4.350 0.000 0.000 0.194 190 E C 1.727 178.432 176.600 0.176 0.000 0.989 190 E CA 0.705 57.217 56.400 0.187 0.000 0.824 190 E CB -0.039 29.752 29.700 0.151 0.000 0.756 190 E HN 0.502 nan 8.360 nan 0.000 0.477 191 K N 0.334 120.788 120.400 0.089 0.000 2.209 191 K HA -0.130 4.190 4.320 0.000 0.000 0.204 191 K C 1.168 177.826 176.600 0.097 0.000 1.048 191 K CA 1.260 57.595 56.287 0.080 0.000 0.940 191 K CB 0.093 32.606 32.500 0.022 0.000 0.729 191 K HN 0.002 nan 8.250 nan 0.000 0.451 192 D N -0.062 120.402 120.400 0.107 0.000 2.350 192 D HA -0.004 4.636 4.640 0.000 0.000 0.213 192 D C 0.294 176.701 176.300 0.178 0.000 1.031 192 D CA 0.217 54.283 54.000 0.110 0.000 0.861 192 D CB 0.235 41.085 40.800 0.083 0.000 0.926 192 D HN -0.093 nan 8.370 nan 0.000 0.520 193 R N 0.982 121.657 120.500 0.290 0.000 2.522 193 R HA 0.073 4.414 4.340 0.000 0.000 0.284 193 R C 0.668 177.186 176.300 0.363 0.000 1.032 193 R CA 0.273 56.643 56.100 0.450 0.000 1.049 193 R CB 0.537 31.179 30.300 0.570 0.000 0.956 193 R HN 0.026 nan 8.270 nan 0.000 0.422 194 S N 2.691 118.524 115.700 0.221 0.000 2.602 194 S HA 0.012 4.482 4.470 0.000 0.000 0.240 194 S C 1.339 175.836 174.600 -0.173 0.000 0.992 194 S CA -0.634 57.527 58.200 -0.065 0.000 0.971 194 S CB -0.342 62.837 63.200 -0.035 0.000 0.855 194 S HN 0.572 nan 8.310 nan 0.000 0.481 195 F N 3.277 123.104 119.950 -0.206 0.000 2.052 195 F HA -0.216 4.311 4.527 0.000 0.000 0.297 195 F C 2.182 177.727 175.800 -0.425 0.000 1.166 195 F CA 1.678 59.422 58.000 -0.427 0.000 1.218 195 F CB -1.649 36.878 39.000 -0.788 0.000 0.943 195 F HN 0.123 nan 8.300 nan 0.000 0.521 196 E N 1.000 120.467 120.200 -1.222 0.000 2.169 196 E HA -0.236 4.114 4.350 0.000 0.000 0.202 196 E C 2.353 178.728 176.600 -0.374 0.000 1.016 196 E CA 2.228 58.075 56.400 -0.921 0.000 0.817 196 E CB -0.786 28.034 29.700 -1.466 0.000 0.736 196 E HN 0.670 nan 8.360 nan 0.000 0.462 197 I N 0.834 121.179 120.570 -0.375 0.000 2.333 197 I HA -0.179 3.991 4.170 0.000 0.000 0.246 197 I C 2.780 178.847 176.117 -0.083 0.000 1.106 197 I CA 0.757 61.961 61.300 -0.159 0.000 1.411 197 I CB -0.443 37.463 38.000 -0.156 0.000 1.082 197 I HN 0.062 nan 8.210 nan 0.000 0.420 198 I N -0.485 120.021 120.570 -0.106 0.000 2.546 198 I HA -0.181 3.989 4.170 0.000 0.000 0.255 198 I C 2.270 178.366 176.117 -0.035 0.000 1.163 198 I CA 1.474 62.740 61.300 -0.058 0.000 1.457 198 I CB -0.569 37.400 38.000 -0.052 0.000 1.092 198 I HN 0.186 nan 8.210 nan 0.000 0.434 199 N N 1.554 120.230 118.700 -0.039 0.000 2.043 199 N HA -0.175 4.565 4.740 0.000 0.000 0.193 199 N C 1.895 177.440 175.510 0.058 0.000 1.037 199 N CA 2.196 55.261 53.050 0.026 0.000 0.851 199 N CB -0.202 38.344 38.487 0.099 0.000 1.027 199 N HN 0.370 nan 8.380 nan 0.000 0.422 200 V N 2.075 122.040 119.914 0.085 0.000 2.343 200 V HA -0.205 3.915 4.120 0.000 0.000 0.247 200 V C 2.512 178.617 176.094 0.018 0.000 1.051 200 V CA 1.155 63.490 62.300 0.059 0.000 1.036 200 V CB -0.425 31.450 31.823 0.086 0.000 0.654 200 V HN 0.283 nan 8.190 nan 0.000 0.451 201 L N -0.865 120.364 121.223 0.009 0.000 2.017 201 L HA -0.182 4.158 4.340 0.000 0.000 0.208 201 L C 2.402 179.269 176.870 -0.004 0.000 1.073 201 L CA 1.556 56.395 54.840 -0.002 0.000 0.745 201 L CB -0.611 41.443 42.059 -0.008 0.000 0.894 201 L HN 0.290 nan 8.230 nan 0.000 0.432 202 L N -0.708 120.513 121.223 -0.004 0.000 2.093 202 L HA -0.152 4.188 4.340 0.000 0.000 0.208 202 L C 2.768 179.634 176.870 -0.007 0.000 1.085 202 L CA 0.856 55.692 54.840 -0.006 0.000 0.755 202 L CB -0.549 41.507 42.059 -0.005 0.000 0.904 202 L HN 0.279 nan 8.230 nan 0.000 0.435 203 E N 0.292 120.490 120.200 -0.005 0.000 2.033 203 E HA -0.257 4.093 4.350 0.000 0.000 0.199 203 E C 2.264 178.853 176.600 -0.017 0.000 1.011 203 E CA 1.310 57.702 56.400 -0.014 0.000 0.815 203 E CB -0.447 29.242 29.700 -0.019 0.000 0.755 203 E HN 0.303 nan 8.360 nan 0.000 0.451 204 L N 1.853 123.067 121.223 -0.014 0.000 2.129 204 L HA -0.191 4.149 4.340 0.000 0.000 0.212 204 L C 1.910 178.772 176.870 -0.014 0.000 1.087 204 L CA 1.459 56.290 54.840 -0.015 0.000 0.757 204 L CB -0.580 41.472 42.059 -0.011 0.000 0.896 204 L HN 0.025 nan 8.230 nan 0.000 0.434 205 D N -0.581 119.811 120.400 -0.012 0.000 2.362 205 D HA -0.162 4.479 4.640 0.000 0.000 0.215 205 D C 1.180 177.472 176.300 -0.015 0.000 0.978 205 D CA 1.155 55.148 54.000 -0.012 0.000 0.921 205 D CB 0.105 40.898 40.800 -0.011 0.000 0.895 205 D HN 0.602 nan 8.370 nan 0.000 0.494 206 N N -1.871 116.819 118.700 -0.017 0.000 2.500 206 N HA -0.026 4.714 4.740 0.000 0.000 0.292 206 N C 0.343 175.840 175.510 -0.023 0.000 0.775 206 N CA -0.052 52.986 53.050 -0.020 0.000 1.052 206 N CB 0.794 39.268 38.487 -0.021 0.000 1.737 206 N HN -0.096 nan 8.380 nan 0.000 1.182 207 K N 1.206 121.591 120.400 -0.026 0.000 2.267 207 K HA 0.733 5.053 4.320 0.000 0.000 0.236 207 K C -0.197 176.381 176.600 -0.037 0.000 1.030 207 K CA -0.666 55.601 56.287 -0.033 0.000 0.930 207 K CB 1.294 33.771 32.500 -0.037 0.000 1.182 207 K HN 0.258 nan 8.250 nan 0.000 0.474 208 A N 2.399 125.191 122.820 -0.047 0.000 2.425 208 A HA 0.311 4.631 4.320 0.000 0.000 0.249 208 A C -2.019 175.521 177.584 -0.074 0.000 1.084 208 A CA -0.939 51.064 52.037 -0.056 0.000 0.781 208 A CB -0.519 18.444 19.000 -0.061 0.000 1.019 208 A HN 0.352 nan 8.150 nan 0.000 0.490 209 P HA 0.263 nan 4.420 nan 0.000 0.276 209 P C -0.544 176.641 177.300 -0.191 0.000 1.252 209 P CA -0.350 62.691 63.100 -0.099 0.000 0.802 209 P CB 0.529 32.192 31.700 -0.061 0.000 1.035 210 I N 1.810 122.189 120.570 -0.318 0.000 2.441 210 I HA 0.102 4.272 4.170 0.000 0.000 0.287 210 I C 0.989 176.731 176.117 -0.626 0.000 1.049 210 I CA -0.213 60.704 61.300 -0.638 0.000 1.381 210 I CB -0.604 36.642 38.000 -1.256 0.000 1.409 210 I HN 0.353 nan 8.210 nan 0.000 0.523 211 N N 6.038 124.466 118.700 -0.453 0.000 2.719 211 N HA 0.069 4.809 4.740 0.000 0.000 0.243 211 N C 0.583 175.962 175.510 -0.219 0.000 1.104 211 N CA -0.245 52.661 53.050 -0.240 0.000 0.981 211 N CB 0.135 38.551 38.487 -0.118 0.000 1.290 211 N HN 0.441 nan 8.380 nan 0.000 0.513 212 W N 2.431 123.730 121.300 -0.001 0.000 2.392 212 W HA -0.029 4.631 4.660 0.000 0.000 0.279 212 W C 2.066 178.581 176.519 -0.006 0.000 1.225 212 W CA 0.599 57.944 57.345 0.000 0.000 1.233 212 W CB -0.034 29.417 29.460 -0.016 0.000 1.122 212 W HN 0.624 nan 8.180 nan 0.000 0.561 213 A N 0.021 122.990 122.820 0.248 0.000 2.070 213 A HA -0.235 4.085 4.320 0.000 0.000 0.220 213 A C 1.818 179.521 177.584 0.198 0.000 1.159 213 A CA 1.249 53.474 52.037 0.313 0.000 0.656 213 A CB -0.618 18.610 19.000 0.380 0.000 0.800 213 A HN 0.433 nan 8.150 nan 0.000 0.453 214 Q N -0.821 119.010 119.800 0.052 0.000 2.368 214 Q HA -0.126 4.214 4.340 0.000 0.000 0.210 214 Q C 1.911 177.810 176.000 -0.169 0.000 0.982 214 Q CA 0.900 56.690 55.803 -0.022 0.000 0.884 214 Q CB -0.292 28.405 28.738 -0.067 0.000 0.933 214 Q HN 0.718 nan 8.270 nan 0.000 0.460 215 G N -0.303 108.260 108.800 -0.397 0.000 2.623 215 G HA2 -0.059 3.901 3.960 0.000 0.000 0.214 215 G HA3 -0.059 3.901 3.960 0.000 0.000 0.214 215 G C 0.125 174.441 174.900 -0.974 0.000 1.138 215 G CA -0.276 44.256 45.100 -0.946 0.000 0.794 215 G HN 0.075 nan 8.290 nan 0.000 0.535 216 F N 0.984 120.678 119.950 -0.426 0.000 2.563 216 F HA 0.298 4.825 4.527 0.000 0.000 0.363 216 F C 0.638 176.084 175.800 -0.590 0.000 1.123 216 F CA -0.577 57.137 58.000 -0.478 0.000 1.307 216 F CB 0.751 39.377 39.000 -0.623 0.000 1.115 216 F HN -0.135 nan 8.300 nan 0.000 0.592 217 I N 4.203 124.585 120.570 -0.314 0.000 2.389 217 I HA 0.260 4.430 4.170 0.000 0.000 0.288 217 I C -0.506 175.439 176.117 -0.287 0.000 0.999 217 I CA -0.971 60.179 61.300 -0.251 0.000 1.129 217 I CB 0.640 38.564 38.000 -0.126 0.000 1.288 217 I HN 0.474 nan 8.210 nan 0.000 0.444 218 Y N 0.000 120.350 120.300 0.083 0.000 2.660 218 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 218 Y CA 0.000 58.138 58.100 0.063 0.000 1.940 218 Y CB 0.000 38.489 38.460 0.049 0.000 1.050 218 Y HN 0.000 nan 8.280 nan 0.000 0.758