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 1t91_1_D DATA FIRST_RESID 7 DATA SEQUENCE VLLKVIILGD SGVGKTSLMN QYVNKKFSNQ YKATIGADFL TKEVMVDDRL DATA SEQUENCE VTMQIWDTAG LERFQSLGVA FYRGADCCVL VFDVTAPNTF KTLDSWRDEF DATA SEQUENCE LIQASPRDPE NFPFVVLGNK IDLENRQVAT KRAQAWCYSK NNIPYFETSA DATA SEQUENCE KEAINVEQAF QTIARNALKQ ETEVEL 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.109 176.094 0.025 0.000 1.182 7 V CA 0.000 62.312 62.300 0.021 0.000 1.235 7 V CB 0.000 31.835 31.823 0.020 0.000 1.184 8 L N 5.666 126.904 121.223 0.026 0.000 2.265 8 L HA 0.656 4.996 4.340 -0.001 0.000 0.289 8 L C -0.763 176.133 176.870 0.044 0.000 1.033 8 L CA -0.459 54.398 54.840 0.030 0.000 0.814 8 L CB 0.938 43.008 42.059 0.019 0.000 1.203 8 L HN 0.569 nan 8.230 nan 0.000 0.423 9 L N 5.981 127.238 121.223 0.057 0.000 2.257 9 L HA 0.407 4.747 4.340 -0.001 0.000 0.290 9 L C -0.006 176.930 176.870 0.111 0.000 1.044 9 L CA -0.326 54.558 54.840 0.074 0.000 0.810 9 L CB 1.166 43.267 42.059 0.071 0.000 1.193 9 L HN 0.578 nan 8.230 nan 0.000 0.425 10 K N 3.483 123.959 120.400 0.126 0.000 2.234 10 K HA 0.529 4.849 4.320 -0.001 0.000 0.277 10 K C -1.222 175.503 176.600 0.207 0.000 1.038 10 K CA -0.469 55.934 56.287 0.192 0.000 0.888 10 K CB 1.353 33.939 32.500 0.144 0.000 1.091 10 K HN 0.351 nan 8.250 nan 0.000 0.467 11 V N 5.973 126.055 119.914 0.281 0.000 2.495 11 V HA 0.420 4.539 4.120 -0.001 0.000 0.298 11 V C -0.376 175.902 176.094 0.307 0.000 1.031 11 V CA -0.997 61.447 62.300 0.241 0.000 0.871 11 V CB 1.677 33.639 31.823 0.231 0.000 0.988 11 V HN 0.662 nan 8.190 nan 0.000 0.432 12 I N 5.528 126.227 120.570 0.215 0.000 2.378 12 I HA 0.496 4.666 4.170 -0.001 0.000 0.291 12 I C -0.194 176.027 176.117 0.173 0.000 0.992 12 I CA -0.517 60.921 61.300 0.230 0.000 1.154 12 I CB 1.724 39.839 38.000 0.192 0.000 1.315 12 I HN 0.444 nan 8.210 nan 0.000 0.448 13 I N 6.898 127.586 120.570 0.196 0.000 2.321 13 I HA 0.431 4.601 4.170 -0.001 0.000 0.291 13 I C -0.266 175.890 176.117 0.065 0.000 0.998 13 I CA -0.400 60.973 61.300 0.123 0.000 1.227 13 I CB 1.247 39.331 38.000 0.140 0.000 1.368 13 I HN 0.281 nan 8.210 nan 0.000 0.466 14 L N 5.442 126.652 121.223 -0.022 0.000 2.323 14 L HA 0.979 5.318 4.340 -0.001 0.000 0.265 14 L C 0.121 176.648 176.870 -0.571 0.000 1.012 14 L CA -0.668 54.010 54.840 -0.270 0.000 0.820 14 L CB 2.232 44.257 42.059 -0.057 0.000 1.334 14 L HN 0.789 nan 8.230 nan 0.000 0.427 15 G N 0.170 108.201 108.800 -1.282 0.000 2.350 15 G HA2 0.120 4.080 3.960 -0.001 0.000 0.305 15 G HA3 0.120 4.080 3.960 -0.001 0.000 0.305 15 G C -1.952 172.585 174.900 -0.605 0.000 1.479 15 G CA -0.909 43.575 45.100 -1.026 0.000 0.949 15 G HN 0.409 nan 8.290 nan 0.000 0.651 16 D N 0.025 120.439 120.400 0.023 0.000 2.362 16 D HA 0.377 5.016 4.640 -0.001 0.000 0.238 16 D C 1.052 177.450 176.300 0.163 0.000 1.212 16 D CA 0.482 54.667 54.000 0.308 0.000 0.902 16 D CB 1.248 42.243 40.800 0.326 0.000 1.180 16 D HN 0.425 nan 8.370 nan 0.000 0.445 17 S N -0.587 115.232 115.700 0.197 0.000 2.549 17 S HA 0.346 4.816 4.470 -0.001 0.000 0.286 17 S C 1.273 175.916 174.600 0.071 0.000 1.314 17 S CA 0.602 58.898 58.200 0.160 0.000 1.062 17 S CB 0.113 63.422 63.200 0.181 0.000 0.865 17 S HN 0.655 nan 8.310 nan 0.000 0.498 18 G N 2.299 111.115 108.800 0.027 0.000 2.199 18 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.254 18 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.254 18 G C 0.826 175.718 174.900 -0.014 0.000 0.982 18 G CA 0.658 45.699 45.100 -0.099 0.000 0.632 18 G HN 1.712 nan 8.290 nan 0.000 0.529 19 V N -1.897 118.040 119.914 0.038 0.000 2.970 19 V HA 0.464 4.584 4.120 -0.001 0.000 0.260 19 V C 2.015 178.134 176.094 0.042 0.000 1.100 19 V CA 1.878 64.203 62.300 0.042 0.000 1.122 19 V CB -0.417 31.440 31.823 0.056 0.000 0.721 19 V HN 2.325 nan 8.190 nan 0.000 0.483 20 G N -0.032 108.809 108.800 0.069 0.000 2.141 20 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.164 20 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.164 20 G C 0.531 175.496 174.900 0.108 0.000 1.009 20 G CA 0.286 45.449 45.100 0.105 0.000 0.677 20 G HN 0.480 nan 8.290 nan 0.000 0.508 21 K N -0.249 120.204 120.400 0.089 0.000 2.009 21 K HA -0.096 4.224 4.320 -0.001 0.000 0.210 21 K C 2.554 179.225 176.600 0.117 0.000 1.049 21 K CA 2.002 58.344 56.287 0.091 0.000 0.929 21 K CB -0.343 32.194 32.500 0.061 0.000 0.714 21 K HN 0.323 nan 8.250 nan 0.000 0.440 22 T N 0.874 115.493 114.554 0.109 0.000 2.746 22 T HA -0.105 4.244 4.350 -0.001 0.000 0.267 22 T C 2.129 176.886 174.700 0.096 0.000 1.039 22 T CA 1.477 63.629 62.100 0.087 0.000 1.142 22 T CB -0.177 68.730 68.868 0.064 0.000 0.866 22 T HN 0.146 nan 8.240 nan 0.000 0.444 23 S N 1.295 117.074 115.700 0.131 0.000 2.368 23 S HA 0.022 4.491 4.470 -0.001 0.000 0.225 23 S C 2.031 176.758 174.600 0.212 0.000 1.030 23 S CA 0.866 59.182 58.200 0.192 0.000 0.999 23 S CB -0.470 62.930 63.200 0.333 0.000 0.844 23 S HN 0.350 nan 8.310 nan 0.000 0.459 24 L N 0.920 122.259 121.223 0.193 0.000 2.017 24 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 24 L C 2.606 179.603 176.870 0.212 0.000 1.073 24 L CA 1.463 56.432 54.840 0.215 0.000 0.745 24 L CB -0.450 41.742 42.059 0.222 0.000 0.894 24 L HN 0.379 nan 8.230 nan 0.000 0.432 25 M N -0.153 119.551 119.600 0.174 0.000 2.086 25 M HA -0.216 4.263 4.480 -0.001 0.000 0.261 25 M C 2.004 178.325 176.300 0.035 0.000 1.067 25 M CA 1.834 57.191 55.300 0.095 0.000 1.116 25 M CB -0.176 32.480 32.600 0.093 0.000 1.348 25 M HN 0.257 nan 8.290 nan 0.000 0.407 26 N N 0.310 119.037 118.700 0.044 0.000 2.166 26 N HA -0.204 4.536 4.740 -0.001 0.000 0.186 26 N C 1.685 177.210 175.510 0.025 0.000 1.019 26 N CA 1.385 54.441 53.050 0.010 0.000 0.856 26 N CB -0.561 37.931 38.487 0.009 0.000 0.993 26 N HN 0.455 nan 8.380 nan 0.000 0.426 27 Q N 0.286 120.141 119.800 0.091 0.000 2.050 27 Q HA -0.151 4.189 4.340 -0.001 0.000 0.202 27 Q C 1.930 177.961 176.000 0.053 0.000 0.980 27 Q CA 1.378 57.239 55.803 0.098 0.000 0.840 27 Q CB -0.634 28.189 28.738 0.142 0.000 0.898 27 Q HN 0.484 nan 8.270 nan 0.000 0.424 28 Y N -0.572 119.656 120.300 -0.122 0.000 2.200 28 Y HA -0.079 4.471 4.550 -0.001 0.000 0.290 28 Y C 1.797 177.555 175.900 -0.236 0.000 1.137 28 Y CA 1.617 59.565 58.100 -0.252 0.000 1.163 28 Y CB -0.139 37.925 38.460 -0.659 0.000 0.988 28 Y HN 0.018 nan 8.280 nan 0.000 0.518 29 V N 0.535 120.234 119.914 -0.359 0.000 2.446 29 V HA -0.132 3.988 4.120 -0.001 0.000 0.244 29 V C 1.096 177.039 176.094 -0.251 0.000 1.039 29 V CA 1.863 63.922 62.300 -0.400 0.000 1.045 29 V CB -0.354 31.325 31.823 -0.239 0.000 0.681 29 V HN 0.419 nan 8.190 nan 0.000 0.459 30 N N -0.711 117.898 118.700 -0.152 0.000 2.177 30 N HA 0.098 4.838 4.740 -0.001 0.000 0.218 30 N C 0.025 175.495 175.510 -0.067 0.000 1.182 30 N CA -0.080 52.907 53.050 -0.104 0.000 0.882 30 N CB 0.605 39.044 38.487 -0.080 0.000 1.052 30 N HN 0.236 nan 8.380 nan 0.000 0.519 31 K N 0.808 121.174 120.400 -0.057 0.000 3.035 31 K HA -0.212 4.107 4.320 -0.001 0.000 0.262 31 K C -0.035 176.576 176.600 0.018 0.000 1.024 31 K CA 0.784 57.061 56.287 -0.017 0.000 0.748 31 K CB -1.511 30.971 32.500 -0.031 0.000 1.247 31 K HN 0.510 nan 8.250 nan 0.000 0.482 32 K N 0.191 120.613 120.400 0.037 0.000 2.427 32 K HA 0.543 4.862 4.320 -0.001 0.000 0.252 32 K C -1.395 175.289 176.600 0.141 0.000 0.931 32 K CA -0.831 55.494 56.287 0.063 0.000 0.793 32 K CB 1.342 33.847 32.500 0.008 0.000 1.211 32 K HN -0.044 nan 8.250 nan 0.000 0.426 33 F N 1.694 121.641 119.950 -0.005 0.000 2.576 33 F HA 0.551 5.077 4.527 -0.001 0.000 0.313 33 F C -1.360 174.445 175.800 0.007 0.000 1.078 33 F CA -0.378 57.625 58.000 0.006 0.000 0.921 33 F CB 2.448 41.454 39.000 0.011 0.000 1.232 33 F HN 0.511 nan 8.300 nan 0.000 0.459 34 S N 3.807 118.902 115.700 -1.009 0.000 2.614 34 S HA 0.322 4.791 4.470 -0.001 0.000 0.288 34 S C -0.151 173.923 174.600 -0.877 0.000 1.137 34 S CA -0.660 57.148 58.200 -0.653 0.000 0.992 34 S CB 1.102 64.105 63.200 -0.329 0.000 1.026 34 S HN 0.781 nan 8.310 nan 0.000 0.486 35 N N 2.349 120.805 118.700 -0.407 0.000 2.459 35 N HA 0.010 4.750 4.740 -0.001 0.000 0.181 35 N C 0.588 176.046 175.510 -0.087 0.000 1.046 35 N CA 0.357 53.312 53.050 -0.159 0.000 0.904 35 N CB 0.099 38.622 38.487 0.060 0.000 0.964 35 N HN 0.653 nan 8.380 nan 0.000 0.444 36 Q N 0.801 120.538 119.800 -0.105 0.000 2.296 36 Q HA -0.013 4.326 4.340 -0.001 0.000 0.262 36 Q C -1.094 174.910 176.000 0.007 0.000 0.981 36 Q CA -0.389 55.395 55.803 -0.031 0.000 0.905 36 Q CB 0.332 29.039 28.738 -0.053 0.000 1.186 36 Q HN 0.256 nan 8.270 nan 0.000 0.399 37 Y N 4.495 124.760 120.300 -0.059 0.000 2.336 37 Y HA 0.275 4.824 4.550 -0.001 0.000 0.335 37 Y C -1.132 174.751 175.900 -0.028 0.000 1.046 37 Y CA -0.259 57.819 58.100 -0.038 0.000 1.198 37 Y CB 0.754 39.215 38.460 0.002 0.000 1.182 37 Y HN 0.475 nan 8.280 nan 0.000 0.502 38 K N 5.974 126.048 120.400 -0.544 0.000 2.616 38 K HA 0.611 4.930 4.320 -0.001 0.000 0.241 38 K C -0.730 175.468 176.600 -0.671 0.000 0.961 38 K CA -0.775 55.178 56.287 -0.557 0.000 0.942 38 K CB 1.327 33.663 32.500 -0.272 0.000 1.153 38 K HN 0.783 nan 8.250 nan 0.000 0.452 39 A N 2.300 124.595 122.820 -0.875 0.000 2.565 39 A HA 0.075 4.395 4.320 -0.001 0.000 0.237 39 A C 0.179 177.666 177.584 -0.162 0.000 1.053 39 A CA 0.425 52.245 52.037 -0.362 0.000 0.755 39 A CB -0.029 18.973 19.000 0.005 0.000 0.980 39 A HN 0.589 nan 8.150 nan 0.000 0.506 40 T N 2.820 117.387 114.554 0.022 0.000 2.832 40 T HA 0.452 4.801 4.350 -0.001 0.000 0.296 40 T C -0.158 174.566 174.700 0.041 0.000 0.968 40 T CA 0.356 62.461 62.100 0.009 0.000 1.107 40 T CB 0.109 69.018 68.868 0.068 0.000 0.916 40 T HN 0.365 nan 8.240 nan 0.000 0.517 41 I N 3.260 123.793 120.570 -0.062 0.000 2.362 41 I HA 0.572 4.741 4.170 -0.001 0.000 0.289 41 I C 0.993 177.131 176.117 0.035 0.000 0.994 41 I CA 0.310 61.587 61.300 -0.039 0.000 1.158 41 I CB 0.907 38.774 38.000 -0.223 0.000 1.315 41 I HN 0.923 nan 8.210 nan 0.000 0.451 42 G N 4.568 113.445 108.800 0.129 0.000 2.512 42 G HA2 0.205 4.165 3.960 -0.001 0.000 0.254 42 G HA3 0.205 4.165 3.960 -0.001 0.000 0.254 42 G C -0.543 174.410 174.900 0.089 0.000 1.199 42 G CA -0.103 45.069 45.100 0.120 0.000 0.941 42 G HN 1.316 nan 8.290 nan 0.000 0.569 43 A N -0.547 122.275 122.820 0.003 0.000 2.520 43 A HA 0.761 5.081 4.320 -0.001 0.000 0.298 43 A C -0.897 176.637 177.584 -0.083 0.000 1.051 43 A CA 0.861 52.848 52.037 -0.085 0.000 0.690 43 A CB 2.232 20.954 19.000 -0.464 0.000 1.281 43 A HN 1.424 nan 8.150 nan 0.000 0.402 44 D N -0.325 119.999 120.400 -0.127 0.000 2.639 44 D HA 0.693 5.333 4.640 -0.001 0.000 0.271 44 D C -1.358 174.586 176.300 -0.593 0.000 1.254 44 D CA -0.102 53.650 54.000 -0.414 0.000 0.810 44 D CB 1.605 42.182 40.800 -0.371 0.000 1.351 44 D HN 0.558 nan 8.370 nan 0.000 0.427 45 F N 0.006 119.386 119.950 -0.949 0.000 2.611 45 F HA 0.823 5.350 4.527 -0.001 0.000 0.324 45 F C -1.686 173.838 175.800 -0.461 0.000 1.061 45 F CA -0.989 56.494 58.000 -0.862 0.000 0.954 45 F CB 0.844 38.958 39.000 -1.475 0.000 1.301 45 F HN 0.141 nan 8.300 nan 0.000 0.482 46 L N 1.059 122.210 121.223 -0.121 0.000 2.370 46 L HA 0.715 5.055 4.340 -0.001 0.000 0.266 46 L C -0.427 176.481 176.870 0.063 0.000 1.002 46 L CA -0.278 54.504 54.840 -0.095 0.000 0.818 46 L CB 2.486 44.483 42.059 -0.104 0.000 1.325 46 L HN 0.909 nan 8.230 nan 0.000 0.418 47 T N 2.581 117.162 114.554 0.045 0.000 2.885 47 T HA 0.591 4.941 4.350 -0.001 0.000 0.285 47 T C -0.952 173.735 174.700 -0.022 0.000 1.019 47 T CA -0.690 61.443 62.100 0.055 0.000 1.010 47 T CB 1.545 70.466 68.868 0.088 0.000 1.022 47 T HN 0.449 nan 8.240 nan 0.000 0.466 48 K N 2.171 122.557 120.400 -0.024 0.000 2.615 48 K HA 0.250 4.569 4.320 -0.001 0.000 0.249 48 K C -0.984 175.591 176.600 -0.041 0.000 0.977 48 K CA -0.454 55.781 56.287 -0.087 0.000 0.833 48 K CB 1.391 33.763 32.500 -0.213 0.000 1.208 48 K HN 0.567 nan 8.250 nan 0.000 0.443 49 E N 2.801 122.974 120.200 -0.045 0.000 2.316 49 E HA 0.225 4.574 4.350 -0.001 0.000 0.275 49 E C -0.294 176.293 176.600 -0.022 0.000 1.029 49 E CA -0.468 55.921 56.400 -0.019 0.000 0.871 49 E CB 1.441 31.130 29.700 -0.019 0.000 1.022 49 E HN 0.432 nan 8.360 nan 0.000 0.418 50 V N -0.202 119.718 119.914 0.010 0.000 3.181 50 V HA 0.525 4.645 4.120 -0.001 0.000 0.308 50 V C -0.766 175.347 176.094 0.031 0.000 1.214 50 V CA -1.266 61.048 62.300 0.023 0.000 1.053 50 V CB 2.234 34.099 31.823 0.071 0.000 1.069 50 V HN 0.472 nan 8.190 nan 0.000 0.441 51 M N 2.379 121.999 119.600 0.033 0.000 2.088 51 M HA 0.523 5.002 4.480 -0.001 0.000 0.346 51 M C -0.784 175.539 176.300 0.039 0.000 1.111 51 M CA -0.460 54.857 55.300 0.029 0.000 1.017 51 M CB 1.093 33.706 32.600 0.021 0.000 1.568 51 M HN 0.591 nan 8.290 nan 0.000 0.445 52 V N 4.561 124.496 119.914 0.035 0.000 2.304 52 V HA 0.190 4.310 4.120 -0.001 0.000 0.269 52 V C -0.085 176.024 176.094 0.027 0.000 1.036 52 V CA -0.576 61.745 62.300 0.035 0.000 0.840 52 V CB 0.381 32.224 31.823 0.034 0.000 1.036 52 V HN 0.870 nan 8.190 nan 0.000 0.466 53 D N 3.926 124.342 120.400 0.026 0.000 2.803 53 D HA -0.197 4.443 4.640 -0.001 0.000 0.233 53 D C 0.541 176.852 176.300 0.018 0.000 1.182 53 D CA 1.293 55.306 54.000 0.022 0.000 0.726 53 D CB -0.676 40.136 40.800 0.020 0.000 0.987 53 D HN 0.987 nan 8.370 nan 0.000 0.412 54 D N -0.425 119.986 120.400 0.018 0.000 2.723 54 D HA -0.247 4.393 4.640 -0.001 0.000 0.236 54 D C -0.188 176.120 176.300 0.014 0.000 1.138 54 D CA 1.242 55.251 54.000 0.015 0.000 0.676 54 D CB -0.409 40.398 40.800 0.013 0.000 1.069 54 D HN 0.653 nan 8.370 nan 0.000 0.430 55 R N 0.273 120.783 120.500 0.016 0.000 2.533 55 R HA 0.469 4.809 4.340 -0.001 0.000 0.288 55 R C -1.266 175.045 176.300 0.018 0.000 1.039 55 R CA -0.942 55.167 56.100 0.016 0.000 0.909 55 R CB 0.811 31.120 30.300 0.016 0.000 1.195 55 R HN 0.075 nan 8.270 nan 0.000 0.438 56 L N 5.872 127.104 121.223 0.015 0.000 2.331 56 L HA 0.487 4.826 4.340 -0.001 0.000 0.278 56 L C -0.815 176.067 176.870 0.019 0.000 1.106 56 L CA 0.048 54.897 54.840 0.016 0.000 0.824 56 L CB 1.497 43.562 42.059 0.010 0.000 1.142 56 L HN 0.466 nan 8.230 nan 0.000 0.443 57 V N 0.777 120.706 119.914 0.024 0.000 3.147 57 V HA 0.615 4.735 4.120 -0.001 0.000 0.306 57 V C -0.380 175.733 176.094 0.032 0.000 1.209 57 V CA -0.554 61.763 62.300 0.029 0.000 1.023 57 V CB 1.906 33.751 31.823 0.037 0.000 1.059 57 V HN 0.668 nan 8.190 nan 0.000 0.435 58 T N 5.535 120.108 114.554 0.032 0.000 2.781 58 T HA 0.461 4.811 4.350 -0.001 0.000 0.305 58 T C -0.029 174.701 174.700 0.050 0.000 1.001 58 T CA -0.235 61.884 62.100 0.032 0.000 0.950 58 T CB 0.388 69.270 68.868 0.023 0.000 0.955 58 T HN 0.627 nan 8.240 nan 0.000 0.471 59 M N 3.600 123.241 119.600 0.068 0.000 2.156 59 M HA 0.189 4.669 4.480 -0.001 0.000 0.345 59 M C 0.381 176.743 176.300 0.104 0.000 1.398 59 M CA 0.011 55.376 55.300 0.108 0.000 1.148 59 M CB 0.580 33.278 32.600 0.163 0.000 1.663 59 M HN 0.575 nan 8.290 nan 0.000 0.464 60 Q N 4.639 124.504 119.800 0.109 0.000 2.421 60 Q HA 0.424 4.764 4.340 -0.001 0.000 0.242 60 Q C -1.105 175.016 176.000 0.202 0.000 1.024 60 Q CA -0.240 55.611 55.803 0.081 0.000 0.891 60 Q CB 0.550 29.279 28.738 -0.015 0.000 1.222 60 Q HN 0.648 nan 8.270 nan 0.000 0.483 61 I N 4.005 124.676 120.570 0.169 0.000 2.297 61 I HA 0.194 4.363 4.170 -0.001 0.000 0.291 61 I C -0.783 175.442 176.117 0.179 0.000 1.033 61 I CA -0.609 60.830 61.300 0.231 0.000 1.253 61 I CB 0.484 38.599 38.000 0.192 0.000 1.396 61 I HN 0.512 nan 8.210 nan 0.000 0.476 62 W N 5.480 126.876 121.300 0.161 0.000 2.332 62 W HA 0.266 4.926 4.660 -0.001 0.000 0.306 62 W C 0.239 176.805 176.519 0.078 0.000 1.149 62 W CA -0.196 57.222 57.345 0.121 0.000 1.271 62 W CB 0.514 30.035 29.460 0.101 0.000 1.243 62 W HN 0.347 nan 8.180 nan 0.000 0.459 63 D N 2.225 122.732 120.400 0.179 0.000 2.177 63 D HA 0.411 5.050 4.640 -0.001 0.000 0.247 63 D C -0.048 176.326 176.300 0.123 0.000 1.063 63 D CA -0.022 54.053 54.000 0.125 0.000 0.867 63 D CB 1.235 42.064 40.800 0.049 0.000 1.168 63 D HN 0.318 nan 8.370 nan 0.000 0.445 64 T N -0.379 114.255 114.554 0.134 0.000 2.907 64 T HA 0.774 5.123 4.350 -0.001 0.000 0.290 64 T C -0.320 174.476 174.700 0.160 0.000 1.066 64 T CA -1.042 61.154 62.100 0.161 0.000 1.012 64 T CB 1.325 70.337 68.868 0.239 0.000 1.184 64 T HN 0.364 nan 8.240 nan 0.000 0.522 65 A N 0.402 123.353 122.820 0.218 0.000 2.362 65 A HA 0.615 4.935 4.320 -0.001 0.000 0.276 65 A C 1.431 179.185 177.584 0.283 0.000 1.153 65 A CA -0.127 52.066 52.037 0.260 0.000 0.813 65 A CB -0.206 18.985 19.000 0.318 0.000 1.081 65 A HN 1.196 nan 8.150 nan 0.000 0.507 66 G N 2.115 111.069 108.800 0.256 0.000 2.430 66 G HA2 0.132 4.091 3.960 -0.001 0.000 0.216 66 G HA3 0.132 4.091 3.960 -0.001 0.000 0.216 66 G C 0.594 175.699 174.900 0.342 0.000 1.146 66 G CA 0.009 45.275 45.100 0.277 0.000 0.793 66 G HN 0.611 nan 8.290 nan 0.000 0.537 67 L N 1.087 122.461 121.223 0.252 0.000 2.360 67 L HA 0.179 4.519 4.340 -0.001 0.000 0.276 67 L C 1.587 178.510 176.870 0.088 0.000 1.121 67 L CA -0.308 54.593 54.840 0.102 0.000 0.845 67 L CB 1.538 43.531 42.059 -0.110 0.000 1.143 67 L HN 0.260 nan 8.230 nan 0.000 0.452 68 E N 3.018 123.255 120.200 0.062 0.000 2.160 68 E HA -0.210 4.139 4.350 -0.001 0.000 0.195 68 E C 1.812 178.420 176.600 0.013 0.000 0.991 68 E CA 1.282 57.720 56.400 0.062 0.000 0.810 68 E CB 0.257 29.969 29.700 0.020 0.000 0.742 68 E HN 0.554 nan 8.360 nan 0.000 0.466 69 R N -0.704 119.718 120.500 -0.130 0.000 2.120 69 R HA -0.120 4.220 4.340 -0.001 0.000 0.234 69 R C 1.317 177.607 176.300 -0.017 0.000 1.123 69 R CA 1.107 57.096 56.100 -0.185 0.000 0.975 69 R CB -0.100 29.934 30.300 -0.443 0.000 0.866 69 R HN 0.187 nan 8.270 nan 0.000 0.446 70 F N 0.851 120.864 119.950 0.105 0.000 2.664 70 F HA 0.224 4.751 4.527 -0.001 0.000 0.303 70 F C 0.482 176.356 175.800 0.123 0.000 1.092 70 F CA -0.555 57.504 58.000 0.098 0.000 1.305 70 F CB -0.296 38.757 39.000 0.089 0.000 1.054 70 F HN -0.145 nan 8.300 nan 0.000 0.565 71 Q N 1.163 121.133 119.800 0.283 0.000 2.304 71 Q HA 0.263 4.603 4.340 -0.001 0.000 0.260 71 Q C 0.640 176.780 176.000 0.233 0.000 0.965 71 Q CA -0.296 55.669 55.803 0.270 0.000 0.898 71 Q CB 1.230 30.123 28.738 0.258 0.000 1.196 71 Q HN 0.289 nan 8.270 nan 0.000 0.402 72 S N 1.973 117.821 115.700 0.246 0.000 2.614 72 S HA 0.233 4.703 4.470 -0.001 0.000 0.265 72 S C 0.865 175.595 174.600 0.217 0.000 1.303 72 S CA -0.680 57.649 58.200 0.215 0.000 1.000 72 S CB 0.714 64.044 63.200 0.216 0.000 0.935 72 S HN 0.670 nan 8.310 nan 0.000 0.551 73 L N 0.782 122.107 121.223 0.170 0.000 2.375 73 L HA 0.223 4.562 4.340 -0.001 0.000 0.215 73 L C 1.689 178.655 176.870 0.160 0.000 1.108 73 L CA 0.242 55.165 54.840 0.139 0.000 0.830 73 L CB -0.790 41.326 42.059 0.096 0.000 0.959 73 L HN 0.939 nan 8.230 nan 0.000 0.457 74 G N -0.146 108.779 108.800 0.207 0.000 2.334 74 G HA2 0.232 4.192 3.960 -0.001 0.000 0.261 74 G HA3 0.232 4.192 3.960 -0.001 0.000 0.261 74 G C 0.185 175.301 174.900 0.360 0.000 1.257 74 G CA -0.024 45.222 45.100 0.243 0.000 0.935 74 G HN 0.002 nan 8.290 nan 0.000 0.480 75 V N 2.528 122.561 119.914 0.199 0.000 3.252 75 V HA 0.366 4.486 4.120 -0.001 0.000 0.320 75 V C 1.917 177.936 176.094 -0.125 0.000 1.459 75 V CA 0.909 63.233 62.300 0.040 0.000 1.095 75 V CB -0.009 31.764 31.823 -0.084 0.000 0.997 75 V HN 0.838 nan 8.190 nan 0.000 0.469 76 A N 0.752 123.583 122.820 0.019 0.000 2.015 76 A HA -0.124 4.196 4.320 -0.001 0.000 0.219 76 A C 1.737 179.260 177.584 -0.100 0.000 1.163 76 A CA 1.931 53.954 52.037 -0.025 0.000 0.646 76 A CB -0.702 18.331 19.000 0.056 0.000 0.806 76 A HN 0.926 nan 8.150 nan 0.000 0.448 77 F N -2.390 117.460 119.950 -0.168 0.000 2.408 77 F HA -0.081 4.446 4.527 -0.001 0.000 0.300 77 F C 1.762 177.239 175.800 -0.538 0.000 1.090 77 F CA 0.624 58.298 58.000 -0.544 0.000 1.427 77 F CB -0.786 37.509 39.000 -1.175 0.000 1.070 77 F HN 0.200 nan 8.300 nan 0.000 0.549 78 Y N 1.184 120.931 120.300 -0.922 0.000 2.109 78 Y HA -0.069 4.481 4.550 -0.001 0.000 0.285 78 Y C 2.669 178.314 175.900 -0.425 0.000 1.131 78 Y CA 1.726 59.419 58.100 -0.679 0.000 1.121 78 Y CB -0.757 37.252 38.460 -0.751 0.000 0.987 78 Y HN -0.138 nan 8.280 nan 0.000 0.495 79 R N -0.621 119.765 120.500 -0.190 0.000 2.196 79 R HA -0.240 4.099 4.340 -0.001 0.000 0.259 79 R C 2.056 178.300 176.300 -0.094 0.000 1.154 79 R CA 1.514 57.514 56.100 -0.166 0.000 0.976 79 R CB -1.050 29.171 30.300 -0.132 0.000 0.888 79 R HN 0.441 nan 8.270 nan 0.000 0.453 80 G N -0.324 108.439 108.800 -0.061 0.000 3.233 80 G HA2 0.323 4.283 3.960 -0.001 0.000 0.227 80 G HA3 0.323 4.283 3.960 -0.001 0.000 0.227 80 G C 0.094 175.038 174.900 0.073 0.000 1.175 80 G CA 0.137 45.241 45.100 0.007 0.000 0.781 80 G HN 0.406 nan 8.290 nan 0.000 0.542 81 A N 0.396 123.273 122.820 0.096 0.000 2.561 81 A HA 0.283 4.603 4.320 -0.001 0.000 0.234 81 A C 0.913 178.749 177.584 0.421 0.000 1.055 81 A CA 0.317 52.506 52.037 0.253 0.000 0.756 81 A CB 0.424 19.671 19.000 0.411 0.000 0.986 81 A HN 0.234 nan 8.150 nan 0.000 0.505 82 D N -0.363 120.208 120.400 0.285 0.000 2.392 82 D HA 0.173 4.812 4.640 -0.001 0.000 0.206 82 D C -0.101 176.145 176.300 -0.090 0.000 1.046 82 D CA 0.705 54.775 54.000 0.116 0.000 0.865 82 D CB 0.509 41.334 40.800 0.041 0.000 0.969 82 D HN 0.498 nan 8.370 nan 0.000 0.509 83 C N 0.385 119.729 119.300 0.073 0.000 3.181 83 C HA 0.486 4.946 4.460 -0.001 0.000 0.362 83 C C -1.356 173.596 174.990 -0.064 0.000 1.125 83 C CA -1.035 57.917 59.018 -0.109 0.000 1.265 83 C CB 0.665 28.329 27.740 -0.126 0.000 1.632 83 C HN 0.328 nan 8.230 nan 0.000 0.525 84 C N 5.835 124.961 119.300 -0.290 0.000 2.319 84 C HA 0.818 5.278 4.460 -0.001 0.000 0.323 84 C C -0.483 174.449 174.990 -0.096 0.000 1.277 84 C CA -0.142 58.611 59.018 -0.441 0.000 1.517 84 C CB -0.010 26.931 27.740 -1.332 0.000 2.206 84 C HN 0.786 nan 8.230 nan 0.000 0.486 85 V N 7.969 127.878 119.914 -0.008 0.000 2.370 85 V HA 0.402 4.521 4.120 -0.001 0.000 0.279 85 V C -0.019 176.133 176.094 0.096 0.000 1.029 85 V CA -0.222 62.099 62.300 0.036 0.000 0.870 85 V CB 1.261 33.056 31.823 -0.046 0.000 0.984 85 V HN 0.754 nan 8.190 nan 0.000 0.451 86 L N 5.927 127.255 121.223 0.175 0.000 2.287 86 L HA 0.644 4.983 4.340 -0.001 0.000 0.287 86 L C -0.558 176.414 176.870 0.170 0.000 1.022 86 L CA -0.610 54.337 54.840 0.178 0.000 0.814 86 L CB 1.729 43.963 42.059 0.291 0.000 1.217 86 L HN 0.351 nan 8.230 nan 0.000 0.420 87 V N 3.719 123.681 119.914 0.080 0.000 2.555 87 V HA 0.563 4.682 4.120 -0.001 0.000 0.302 87 V C -0.386 175.814 176.094 0.177 0.000 1.038 87 V CA -0.604 61.751 62.300 0.091 0.000 0.887 87 V CB 1.618 33.446 31.823 0.009 0.000 0.991 87 V HN 0.595 nan 8.190 nan 0.000 0.434 88 F N 0.804 120.801 119.950 0.080 0.000 2.629 88 F HA 0.796 5.323 4.527 -0.001 0.000 0.316 88 F C -0.875 174.982 175.800 0.095 0.000 1.081 88 F CA -1.160 56.898 58.000 0.096 0.000 0.954 88 F CB 1.712 40.804 39.000 0.155 0.000 1.337 88 F HN 0.417 nan 8.300 nan 0.000 0.474 89 D N 1.561 122.076 120.400 0.192 0.000 2.373 89 D HA 0.238 4.878 4.640 -0.001 0.000 0.227 89 D C 0.840 177.225 176.300 0.142 0.000 1.091 89 D CA -0.331 53.702 54.000 0.054 0.000 0.840 89 D CB 1.893 42.745 40.800 0.087 0.000 1.060 89 D HN 0.466 nan 8.370 nan 0.000 0.502 90 V N 3.404 123.296 119.914 -0.036 0.000 2.660 90 V HA -0.220 3.899 4.120 -0.001 0.000 0.257 90 V C 2.236 178.385 176.094 0.092 0.000 1.088 90 V CA 2.466 64.810 62.300 0.073 0.000 1.106 90 V CB -0.775 31.028 31.823 -0.033 0.000 0.686 90 V HN 0.803 nan 8.190 nan 0.000 0.481 91 T N -2.845 111.747 114.554 0.064 0.000 3.086 91 T HA 0.440 4.790 4.350 -0.001 0.000 0.250 91 T C 0.542 175.282 174.700 0.067 0.000 1.074 91 T CA 0.546 62.676 62.100 0.051 0.000 0.988 91 T CB 0.267 69.153 68.868 0.029 0.000 0.988 91 T HN 0.423 nan 8.240 nan 0.000 0.530 92 A N 2.822 125.707 122.820 0.108 0.000 2.763 92 A HA 0.631 4.951 4.320 -0.001 0.000 0.325 92 A C -1.540 176.132 177.584 0.146 0.000 1.209 92 A CA -1.584 50.518 52.037 0.108 0.000 0.764 92 A CB 1.162 20.221 19.000 0.099 0.000 1.120 92 A HN 0.090 nan 8.150 nan 0.000 0.463 93 P HA -0.269 nan 4.420 nan 0.000 0.217 93 P C 1.221 178.594 177.300 0.121 0.000 1.148 93 P CA 1.394 64.560 63.100 0.110 0.000 0.834 93 P CB 0.108 31.844 31.700 0.061 0.000 0.783 94 N N 0.440 119.195 118.700 0.092 0.000 2.149 94 N HA -0.140 4.599 4.740 -0.001 0.000 0.188 94 N C 1.629 177.192 175.510 0.088 0.000 1.019 94 N CA 2.529 55.621 53.050 0.069 0.000 0.857 94 N CB -0.641 37.882 38.487 0.059 0.000 0.997 94 N HN 0.217 nan 8.380 nan 0.000 0.426 95 T N -2.572 112.071 114.554 0.148 0.000 2.995 95 T HA -0.087 4.262 4.350 -0.001 0.000 0.269 95 T C 1.742 176.546 174.700 0.173 0.000 1.091 95 T CA 0.445 62.666 62.100 0.201 0.000 1.128 95 T CB -0.600 68.418 68.868 0.250 0.000 0.891 95 T HN 0.221 nan 8.240 nan 0.000 0.492 96 F N 2.077 121.967 119.950 -0.100 0.000 2.270 96 F HA 0.352 4.878 4.527 -0.001 0.000 0.295 96 F C 2.057 177.579 175.800 -0.464 0.000 1.087 96 F CA 0.445 58.143 58.000 -0.504 0.000 1.365 96 F CB -0.068 38.521 39.000 -0.684 0.000 1.056 96 F HN -0.004 nan 8.300 nan 0.000 0.506 97 K N -0.345 119.862 120.400 -0.321 0.000 2.442 97 K HA -0.064 4.256 4.320 -0.001 0.000 0.198 97 K C 1.591 178.002 176.600 -0.314 0.000 1.042 97 K CA 1.461 57.528 56.287 -0.367 0.000 0.958 97 K CB -0.381 32.037 32.500 -0.135 0.000 0.766 97 K HN 0.408 nan 8.250 nan 0.000 0.474 98 T N -1.518 112.912 114.554 -0.207 0.000 3.107 98 T HA 0.149 4.499 4.350 -0.001 0.000 0.249 98 T C 1.713 176.373 174.700 -0.067 0.000 1.096 98 T CA -0.093 61.937 62.100 -0.116 0.000 1.012 98 T CB -0.112 68.766 68.868 0.017 0.000 0.977 98 T HN 0.029 nan 8.240 nan 0.000 0.527 99 L N 1.147 122.214 121.223 -0.260 0.000 2.043 99 L HA -0.139 4.201 4.340 -0.001 0.000 0.212 99 L C 2.609 179.499 176.870 0.033 0.000 1.075 99 L CA 1.638 56.331 54.840 -0.245 0.000 0.752 99 L CB -0.598 40.779 42.059 -1.136 0.000 0.891 99 L HN 0.261 nan 8.230 nan 0.000 0.432 100 D N -0.437 119.979 120.400 0.026 0.000 2.144 100 D HA -0.149 4.490 4.640 -0.001 0.000 0.199 100 D C 2.368 178.712 176.300 0.073 0.000 0.984 100 D CA 1.774 55.891 54.000 0.195 0.000 0.834 100 D CB 0.056 40.947 40.800 0.152 0.000 0.955 100 D HN 0.395 nan 8.370 nan 0.000 0.465 101 S N -0.591 115.085 115.700 -0.040 0.000 2.383 101 S HA -0.171 4.299 4.470 -0.001 0.000 0.227 101 S C 2.090 176.637 174.600 -0.089 0.000 1.026 101 S CA 0.563 58.681 58.200 -0.137 0.000 0.981 101 S CB -0.995 62.026 63.200 -0.298 0.000 0.818 101 S HN 0.396 nan 8.310 nan 0.000 0.472 102 W N 2.012 123.353 121.300 0.069 0.000 2.381 102 W HA 0.145 4.805 4.660 -0.000 0.000 0.301 102 W C 3.026 179.672 176.519 0.211 0.000 1.205 102 W CA 0.699 58.129 57.345 0.142 0.000 1.285 102 W CB -0.147 29.398 29.460 0.142 0.000 1.133 102 W HN 0.264 nan 8.180 nan 0.000 0.521 103 R N 0.742 121.476 120.500 0.390 0.000 2.081 103 R HA -0.176 4.163 4.340 -0.001 0.000 0.235 103 R C 1.572 178.035 176.300 0.271 0.000 1.131 103 R CA 2.207 58.464 56.100 0.262 0.000 0.960 103 R CB -0.510 29.784 30.300 -0.010 0.000 0.856 103 R HN 0.037 nan 8.270 nan 0.000 0.436 104 D N 0.124 120.616 120.400 0.154 0.000 2.144 104 D HA -0.171 4.468 4.640 -0.001 0.000 0.200 104 D C 1.750 178.094 176.300 0.074 0.000 0.978 104 D CA 1.294 55.346 54.000 0.086 0.000 0.833 104 D CB -0.190 40.619 40.800 0.015 0.000 0.961 104 D HN 0.361 nan 8.370 nan 0.000 0.470 105 E N 0.264 120.521 120.200 0.096 0.000 2.077 105 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 105 E C 1.900 178.505 176.600 0.008 0.000 0.989 105 E CA 0.748 57.166 56.400 0.030 0.000 0.800 105 E CB -0.550 29.204 29.700 0.090 0.000 0.746 105 E HN 0.254 nan 8.360 nan 0.000 0.452 106 F N 0.792 120.823 119.950 0.135 0.000 2.075 106 F HA -0.122 4.404 4.527 -0.001 0.000 0.297 106 F C 1.880 177.663 175.800 -0.028 0.000 1.113 106 F CA 1.697 59.780 58.000 0.138 0.000 1.218 106 F CB -0.351 38.868 39.000 0.365 0.000 0.984 106 F HN 0.054 nan 8.300 nan 0.000 0.472 107 L N 0.032 121.311 121.223 0.094 0.000 2.013 107 L HA -0.282 4.058 4.340 -0.001 0.000 0.212 107 L C 2.524 179.254 176.870 -0.232 0.000 1.073 107 L CA 1.696 56.499 54.840 -0.061 0.000 0.753 107 L CB -0.811 41.314 42.059 0.110 0.000 0.890 107 L HN 0.236 nan 8.230 nan 0.000 0.432 108 I N -0.783 119.668 120.570 -0.197 0.000 2.179 108 I HA -0.280 3.889 4.170 -0.001 0.000 0.242 108 I C 2.699 178.614 176.117 -0.337 0.000 1.088 108 I CA 1.124 62.291 61.300 -0.222 0.000 1.357 108 I CB -0.303 37.591 38.000 -0.176 0.000 1.051 108 I HN 0.365 nan 8.210 nan 0.000 0.409 109 Q N 0.436 119.926 119.800 -0.515 0.000 2.123 109 Q HA -0.024 4.316 4.340 -0.001 0.000 0.199 109 Q C 2.292 177.932 176.000 -0.600 0.000 0.966 109 Q CA 1.639 57.038 55.803 -0.673 0.000 0.845 109 Q CB -0.344 27.614 28.738 -1.300 0.000 0.907 109 Q HN 0.551 nan 8.270 nan 0.000 0.439 110 A N 0.278 122.665 122.820 -0.722 0.000 2.081 110 A HA 0.077 4.396 4.320 -0.001 0.000 0.214 110 A C 0.899 178.229 177.584 -0.425 0.000 1.158 110 A CA 0.528 52.182 52.037 -0.638 0.000 0.724 110 A CB 0.122 18.434 19.000 -1.147 0.000 0.826 110 A HN 0.192 nan 8.150 nan 0.000 0.463 111 S N 0.329 115.803 115.700 -0.376 0.000 3.550 111 S HA -0.092 4.377 4.470 -0.001 0.000 0.372 111 S C -2.388 172.109 174.600 -0.172 0.000 0.966 111 S CA 0.625 58.691 58.200 -0.224 0.000 1.229 111 S CB -1.694 61.404 63.200 -0.169 0.000 0.917 111 S HN 0.602 nan 8.310 nan 0.000 0.496 112 P HA 0.358 nan 4.420 nan 0.000 0.272 112 P C 0.330 177.636 177.300 0.011 0.000 1.223 112 P CA -0.525 62.529 63.100 -0.078 0.000 0.784 112 P CB 0.564 32.183 31.700 -0.134 0.000 0.923 113 R N 1.529 122.065 120.500 0.060 0.000 2.490 113 R HA 0.222 4.562 4.340 -0.001 0.000 0.278 113 R C -0.235 176.121 176.300 0.094 0.000 1.069 113 R CA -0.128 56.005 56.100 0.055 0.000 1.080 113 R CB -0.079 30.249 30.300 0.046 0.000 1.030 113 R HN 0.508 nan 8.270 nan 0.000 0.491 114 D N 2.763 123.207 120.400 0.073 0.000 2.746 114 D HA -0.087 4.552 4.640 -0.001 0.000 0.241 114 D C -1.829 174.555 176.300 0.139 0.000 1.140 114 D CA 0.291 54.342 54.000 0.086 0.000 0.707 114 D CB -0.053 40.795 40.800 0.080 0.000 1.034 114 D HN 0.523 nan 8.370 nan 0.000 0.423 115 P HA -0.189 nan 4.420 nan 0.000 0.216 115 P C 1.257 178.703 177.300 0.244 0.000 1.157 115 P CA 1.162 64.377 63.100 0.190 0.000 0.880 115 P CB 0.170 31.941 31.700 0.118 0.000 0.791 116 E N -1.085 119.201 120.200 0.145 0.000 2.265 116 E HA -0.113 4.236 4.350 -0.001 0.000 0.196 116 E C 1.122 177.801 176.600 0.131 0.000 0.996 116 E CA 0.859 57.326 56.400 0.111 0.000 0.832 116 E CB -0.851 28.871 29.700 0.037 0.000 0.756 116 E HN 0.399 nan 8.360 nan 0.000 0.491 117 N N -0.327 118.460 118.700 0.145 0.000 2.205 117 N HA 0.013 4.752 4.740 -0.001 0.000 0.201 117 N C -0.149 175.432 175.510 0.119 0.000 1.128 117 N CA -0.201 52.913 53.050 0.107 0.000 0.867 117 N CB 0.288 38.809 38.487 0.058 0.000 0.996 117 N HN 0.068 nan 8.380 nan 0.000 0.503 118 F N 3.429 123.433 119.950 0.090 0.000 2.518 118 F HA 0.207 4.734 4.527 -0.001 0.000 0.359 118 F C -1.938 173.826 175.800 -0.059 0.000 1.118 118 F CA -1.746 56.260 58.000 0.010 0.000 1.287 118 F CB 0.676 39.683 39.000 0.012 0.000 1.132 118 F HN -0.095 nan 8.300 nan 0.000 0.587 119 P HA 0.125 nan 4.420 nan 0.000 0.270 119 P C -1.281 175.804 177.300 -0.358 0.000 1.242 119 P CA 0.516 63.337 63.100 -0.466 0.000 0.768 119 P CB 0.012 31.398 31.700 -0.524 0.000 0.820 120 F N 2.105 122.066 119.950 0.017 0.000 2.522 120 F HA 0.561 5.087 4.527 -0.001 0.000 0.324 120 F C 0.027 175.866 175.800 0.066 0.000 1.077 120 F CA -0.834 57.199 58.000 0.055 0.000 0.944 120 F CB 1.914 40.975 39.000 0.101 0.000 1.175 120 F HN -0.045 nan 8.300 nan 0.000 0.468 121 V N 3.276 123.354 119.914 0.275 0.000 2.623 121 V HA 0.438 4.558 4.120 -0.001 0.000 0.304 121 V C -0.887 175.379 176.094 0.286 0.000 1.054 121 V CA -0.845 61.598 62.300 0.239 0.000 0.882 121 V CB 1.914 33.793 31.823 0.094 0.000 1.002 121 V HN 0.486 nan 8.190 nan 0.000 0.424 122 V N 6.190 126.341 119.914 0.395 0.000 2.427 122 V HA 0.537 4.656 4.120 -0.001 0.000 0.286 122 V C -0.269 176.095 176.094 0.449 0.000 1.034 122 V CA -0.488 62.099 62.300 0.478 0.000 0.893 122 V CB 1.649 33.864 31.823 0.653 0.000 0.982 122 V HN 0.640 nan 8.190 nan 0.000 0.452 123 L N 4.223 125.627 121.223 0.302 0.000 2.349 123 L HA 0.645 4.984 4.340 -0.001 0.000 0.278 123 L C 0.604 177.409 176.870 -0.109 0.000 0.996 123 L CA -0.478 54.417 54.840 0.092 0.000 0.825 123 L CB 1.782 43.823 42.059 -0.031 0.000 1.243 123 L HN 0.759 nan 8.230 nan 0.000 0.412 124 G N 1.581 110.232 108.800 -0.249 0.000 2.475 124 G HA2 0.241 4.200 3.960 -0.001 0.000 0.322 124 G HA3 0.241 4.200 3.960 -0.001 0.000 0.322 124 G C -0.448 174.172 174.900 -0.467 0.000 1.044 124 G CA -0.242 44.351 45.100 -0.844 0.000 1.047 124 G HN 0.566 nan 8.290 nan 0.000 0.436 125 N N 1.238 119.681 118.700 -0.428 0.000 2.476 125 N HA 0.320 5.059 4.740 -0.001 0.000 0.275 125 N C 0.609 176.029 175.510 -0.151 0.000 1.190 125 N CA -0.495 52.430 53.050 -0.207 0.000 0.977 125 N CB 0.530 38.944 38.487 -0.121 0.000 1.200 125 N HN 0.485 nan 8.380 nan 0.000 0.515 126 K N 0.390 120.735 120.400 -0.092 0.000 3.218 126 K HA -0.132 4.187 4.320 -0.001 0.000 0.276 126 K C 0.799 177.362 176.600 -0.062 0.000 1.173 126 K CA 0.776 57.025 56.287 -0.063 0.000 0.812 126 K CB -2.126 30.354 32.500 -0.032 0.000 1.275 126 K HN 0.647 nan 8.250 nan 0.000 0.504 127 I N -1.446 119.079 120.570 -0.074 0.000 2.756 127 I HA -0.179 3.990 4.170 -0.001 0.000 0.262 127 I C 1.834 177.923 176.117 -0.047 0.000 1.225 127 I CA 1.513 62.779 61.300 -0.056 0.000 1.472 127 I CB -0.335 37.629 38.000 -0.060 0.000 1.094 127 I HN 0.165 nan 8.210 nan 0.000 0.454 128 D N 2.081 122.446 120.400 -0.058 0.000 2.312 128 D HA -0.063 4.576 4.640 -0.001 0.000 0.211 128 D C 0.969 177.247 176.300 -0.036 0.000 0.964 128 D CA 0.417 54.384 54.000 -0.055 0.000 0.877 128 D CB -0.145 40.605 40.800 -0.083 0.000 0.924 128 D HN 0.419 nan 8.370 nan 0.000 0.515 129 L N 1.593 122.799 121.223 -0.028 0.000 2.371 129 L HA 0.107 4.446 4.340 -0.001 0.000 0.272 129 L C 1.940 178.805 176.870 -0.009 0.000 1.124 129 L CA -0.460 54.372 54.840 -0.013 0.000 0.816 129 L CB 1.295 43.351 42.059 -0.005 0.000 1.129 129 L HN -0.008 nan 8.230 nan 0.000 0.448 130 E N 1.530 121.728 120.200 -0.004 0.000 2.208 130 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 130 E C 0.468 177.069 176.600 0.002 0.000 0.988 130 E CA 0.612 57.011 56.400 -0.002 0.000 0.828 130 E CB -0.218 29.481 29.700 -0.000 0.000 0.763 130 E HN 0.700 nan 8.360 nan 0.000 0.478 131 N N 2.291 120.993 118.700 0.005 0.000 2.878 131 N HA -0.032 4.707 4.740 -0.001 0.000 0.282 131 N C -0.341 175.176 175.510 0.011 0.000 1.284 131 N CA -0.148 52.907 53.050 0.008 0.000 1.053 131 N CB -0.089 38.404 38.487 0.010 0.000 1.382 131 N HN 0.113 nan 8.380 nan 0.000 0.529 132 R N 0.380 120.885 120.500 0.008 0.000 2.623 132 R HA 0.003 4.343 4.340 -0.001 0.000 0.271 132 R C 0.335 176.643 176.300 0.014 0.000 1.043 132 R CA 0.483 56.590 56.100 0.013 0.000 1.083 132 R CB 0.601 30.907 30.300 0.009 0.000 0.974 132 R HN 0.350 nan 8.270 nan 0.000 0.436 133 Q N 2.165 121.977 119.800 0.021 0.000 2.143 133 Q HA 0.173 4.513 4.340 -0.001 0.000 0.242 133 Q C -0.796 175.198 176.000 -0.011 0.000 0.790 133 Q CA -0.109 55.701 55.803 0.011 0.000 0.954 133 Q CB 1.676 30.426 28.738 0.020 0.000 1.155 133 Q HN 0.376 nan 8.270 nan 0.000 0.474 134 V N 1.771 121.679 119.914 -0.008 0.000 2.347 134 V HA 0.504 4.624 4.120 -0.001 0.000 0.280 134 V C -0.015 176.028 176.094 -0.084 0.000 1.021 134 V CA -0.719 61.518 62.300 -0.105 0.000 0.847 134 V CB 1.107 32.855 31.823 -0.126 0.000 0.990 134 V HN 0.204 nan 8.190 nan 0.000 0.444 135 A N 3.908 126.656 122.820 -0.121 0.000 2.462 135 A HA 0.358 4.678 4.320 -0.001 0.000 0.243 135 A C 1.490 179.035 177.584 -0.065 0.000 1.076 135 A CA 0.247 52.243 52.037 -0.068 0.000 0.773 135 A CB 0.189 19.152 19.000 -0.062 0.000 1.010 135 A HN 0.869 nan 8.150 nan 0.000 0.493 136 T N 1.317 115.883 114.554 0.020 0.000 2.720 136 T HA -0.176 4.173 4.350 -0.001 0.000 0.268 136 T C 1.956 176.664 174.700 0.013 0.000 1.037 136 T CA 1.862 64.019 62.100 0.095 0.000 1.144 136 T CB -0.188 68.761 68.868 0.135 0.000 0.864 136 T HN 0.761 nan 8.240 nan 0.000 0.444 137 K N 0.928 121.323 120.400 -0.007 0.000 2.063 137 K HA -0.153 4.166 4.320 -0.001 0.000 0.208 137 K C 2.518 179.095 176.600 -0.039 0.000 1.048 137 K CA 1.297 57.573 56.287 -0.018 0.000 0.928 137 K CB -0.126 32.365 32.500 -0.015 0.000 0.713 137 K HN 0.197 nan 8.250 nan 0.000 0.442 138 R N 0.083 120.533 120.500 -0.083 0.000 2.073 138 R HA -0.114 4.226 4.340 -0.001 0.000 0.234 138 R C 2.167 178.413 176.300 -0.090 0.000 1.134 138 R CA 1.401 57.447 56.100 -0.089 0.000 0.952 138 R CB -0.308 29.878 30.300 -0.191 0.000 0.850 138 R HN 0.276 nan 8.270 nan 0.000 0.433 139 A N 0.771 123.408 122.820 -0.305 0.000 1.898 139 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 139 A C 2.044 179.493 177.584 -0.225 0.000 1.181 139 A CA 1.376 53.209 52.037 -0.341 0.000 0.620 139 A CB -0.416 18.229 19.000 -0.591 0.000 0.819 139 A HN 0.507 nan 8.150 nan 0.000 0.442 140 Q N -0.597 119.069 119.800 -0.223 0.000 2.167 140 Q HA -0.054 4.285 4.340 -0.001 0.000 0.202 140 Q C 2.382 178.426 176.000 0.074 0.000 0.970 140 Q CA 1.193 56.958 55.803 -0.065 0.000 0.855 140 Q CB -0.377 28.369 28.738 0.014 0.000 0.911 140 Q HN 0.685 nan 8.270 nan 0.000 0.438 141 A N 0.365 123.238 122.820 0.089 0.000 1.902 141 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 141 A C 1.729 179.434 177.584 0.201 0.000 1.181 141 A CA 1.196 53.316 52.037 0.139 0.000 0.623 141 A CB -0.997 18.069 19.000 0.111 0.000 0.818 141 A HN 0.629 nan 8.150 nan 0.000 0.443 142 W N 0.226 121.561 121.300 0.059 0.000 2.355 142 W HA -0.227 4.433 4.660 -0.001 0.000 0.309 142 W C 2.328 178.844 176.519 -0.004 0.000 1.206 142 W CA 1.890 59.248 57.345 0.021 0.000 1.284 142 W CB -0.655 28.816 29.460 0.017 0.000 1.145 142 W HN 0.360 nan 8.180 nan 0.000 0.502 143 C N -0.743 118.679 119.300 0.202 0.000 2.413 143 C HA -0.226 4.234 4.460 -0.001 0.000 0.277 143 C C 2.487 177.436 174.990 -0.069 0.000 1.265 143 C CA 1.266 60.306 59.018 0.037 0.000 1.752 143 C CB -1.833 26.018 27.740 0.185 0.000 1.998 143 C HN 0.509 nan 8.230 nan 0.000 0.489 144 Y N 2.447 122.696 120.300 -0.085 0.000 2.200 144 Y HA -0.169 4.381 4.550 -0.001 0.000 0.290 144 Y C 2.763 178.574 175.900 -0.148 0.000 1.137 144 Y CA 1.885 59.934 58.100 -0.085 0.000 1.163 144 Y CB -0.519 37.915 38.460 -0.044 0.000 0.988 144 Y HN 0.409 nan 8.280 nan 0.000 0.518 145 S N -0.356 115.227 115.700 -0.194 0.000 2.419 145 S HA -0.124 4.346 4.470 -0.001 0.000 0.235 145 S C 1.391 175.734 174.600 -0.429 0.000 1.019 145 S CA 0.531 58.556 58.200 -0.291 0.000 0.982 145 S CB -0.267 62.783 63.200 -0.250 0.000 0.789 145 S HN 0.143 nan 8.310 nan 0.000 0.490 146 K N 2.005 122.078 120.400 -0.544 0.000 2.916 146 K HA 0.308 4.627 4.320 -0.001 0.000 0.320 146 K C 0.451 176.834 176.600 -0.362 0.000 1.032 146 K CA -0.228 55.750 56.287 -0.515 0.000 1.074 146 K CB -0.355 31.769 32.500 -0.626 0.000 1.192 146 K HN 0.209 nan 8.250 nan 0.000 0.468 147 N N 1.937 120.489 118.700 -0.248 0.000 3.209 147 N HA 0.030 4.770 4.740 -0.001 0.000 0.309 147 N C -1.149 174.249 175.510 -0.187 0.000 1.384 147 N CA 0.081 53.009 53.050 -0.204 0.000 1.173 147 N CB -1.157 37.274 38.487 -0.094 0.000 1.460 147 N HN 0.484 nan 8.380 nan 0.000 0.534 148 N N 0.541 119.072 118.700 -0.282 0.000 2.681 148 N HA -0.207 4.532 4.740 -0.001 0.000 0.259 148 N C -0.762 174.740 175.510 -0.013 0.000 1.066 148 N CA 0.622 53.582 53.050 -0.150 0.000 0.717 148 N CB -1.442 36.976 38.487 -0.114 0.000 0.885 148 N HN 0.579 nan 8.380 nan 0.000 0.547 149 I N -1.431 119.140 120.570 0.001 0.000 2.472 149 I HA 0.580 4.750 4.170 -0.001 0.000 0.290 149 I C -1.620 174.583 176.117 0.144 0.000 1.016 149 I CA -1.943 59.412 61.300 0.092 0.000 1.348 149 I CB 0.971 39.049 38.000 0.130 0.000 1.417 149 I HN 0.039 nan 8.210 nan 0.000 0.521 150 P HA -0.011 nan 4.420 nan 0.000 0.266 150 P C -1.500 175.927 177.300 0.212 0.000 1.195 150 P CA 0.481 63.657 63.100 0.127 0.000 0.768 150 P CB 0.408 32.210 31.700 0.170 0.000 0.838 151 Y N 3.508 123.735 120.300 -0.122 0.000 2.391 151 Y HA 0.590 5.140 4.550 -0.001 0.000 0.341 151 Y C -1.628 174.083 175.900 -0.316 0.000 0.965 151 Y CA -1.413 56.670 58.100 -0.029 0.000 1.067 151 Y CB 1.138 39.644 38.460 0.077 0.000 1.199 151 Y HN 0.173 nan 8.280 nan 0.000 0.450 152 F N 3.740 123.408 119.950 -0.469 0.000 2.540 152 F HA 0.459 4.986 4.527 -0.001 0.000 0.317 152 F C -0.355 175.029 175.800 -0.693 0.000 1.104 152 F CA -0.942 56.749 58.000 -0.514 0.000 0.913 152 F CB 1.983 40.830 39.000 -0.255 0.000 1.170 152 F HN 0.389 nan 8.300 nan 0.000 0.450 153 E N 1.928 121.885 120.200 -0.405 0.000 2.156 153 E HA 0.457 4.807 4.350 -0.001 0.000 0.279 153 E C -0.458 176.061 176.600 -0.135 0.000 0.965 153 E CA -0.481 55.741 56.400 -0.297 0.000 0.789 153 E CB 1.857 31.428 29.700 -0.215 0.000 1.098 153 E HN 0.697 nan 8.360 nan 0.000 0.397 154 T N -0.826 113.651 114.554 -0.128 0.000 2.888 154 T HA 0.566 4.915 4.350 -0.001 0.000 0.288 154 T C -0.344 174.304 174.700 -0.088 0.000 1.063 154 T CA -0.962 61.086 62.100 -0.085 0.000 1.010 154 T CB 1.895 70.719 68.868 -0.073 0.000 1.214 154 T HN 0.210 nan 8.240 nan 0.000 0.533 155 S N -0.710 114.944 115.700 -0.077 0.000 2.737 155 S HA 0.586 5.055 4.470 -0.001 0.000 0.269 155 S C 0.894 175.424 174.600 -0.118 0.000 1.150 155 S CA -0.137 58.000 58.200 -0.104 0.000 1.077 155 S CB 0.547 63.677 63.200 -0.116 0.000 1.075 155 S HN 1.133 nan 8.310 nan 0.000 0.476 156 A N 4.789 127.546 122.820 -0.105 0.000 1.968 156 A HA 0.032 4.351 4.320 -0.001 0.000 0.217 156 A C 1.954 179.306 177.584 -0.387 0.000 1.169 156 A CA 1.449 53.444 52.037 -0.069 0.000 0.638 156 A CB -0.383 18.693 19.000 0.127 0.000 0.812 156 A HN 0.784 nan 8.150 nan 0.000 0.446 157 K N -0.352 119.565 120.400 -0.805 0.000 2.057 157 K HA -0.113 4.207 4.320 -0.001 0.000 0.206 157 K C 1.033 177.247 176.600 -0.643 0.000 1.050 157 K CA 1.471 56.869 56.287 -1.482 0.000 0.935 157 K CB 0.003 31.799 32.500 -1.172 0.000 0.715 157 K HN 0.339 nan 8.250 nan 0.000 0.439 158 E N -0.368 119.621 120.200 -0.351 0.000 2.474 158 E HA 0.098 4.447 4.350 -0.001 0.000 0.195 158 E C 0.004 176.529 176.600 -0.124 0.000 1.039 158 E CA 0.534 56.821 56.400 -0.190 0.000 0.881 158 E CB 0.889 30.509 29.700 -0.133 0.000 0.970 158 E HN 0.386 nan 8.360 nan 0.000 0.486 159 A N 1.422 124.167 122.820 -0.126 0.000 2.739 159 A HA -0.218 4.102 4.320 -0.001 0.000 0.296 159 A C 0.212 177.775 177.584 -0.034 0.000 1.488 159 A CA 0.534 52.541 52.037 -0.052 0.000 0.746 159 A CB -2.530 16.455 19.000 -0.027 0.000 1.047 159 A HN 0.301 nan 8.150 nan 0.000 0.477 160 I N -0.459 120.083 120.570 -0.046 0.000 2.321 160 I HA 0.285 4.455 4.170 -0.001 0.000 0.291 160 I C 1.224 177.329 176.117 -0.020 0.000 0.998 160 I CA 0.046 61.327 61.300 -0.032 0.000 1.227 160 I CB 0.905 38.878 38.000 -0.045 0.000 1.368 160 I HN 0.568 nan 8.210 nan 0.000 0.466 161 N N 2.746 121.444 118.700 -0.004 0.000 2.828 161 N HA -0.189 4.550 4.740 -0.001 0.000 0.248 161 N C 1.005 176.493 175.510 -0.036 0.000 1.044 161 N CA 0.268 53.318 53.050 0.001 0.000 0.851 161 N CB -0.366 38.135 38.487 0.023 0.000 1.136 161 N HN 0.443 nan 8.380 nan 0.000 0.572 162 V N 0.410 120.327 119.914 0.005 0.000 2.283 162 V HA -0.166 3.954 4.120 -0.001 0.000 0.243 162 V C 2.164 178.315 176.094 0.095 0.000 1.039 162 V CA 1.799 64.138 62.300 0.065 0.000 1.016 162 V CB -0.257 31.645 31.823 0.132 0.000 0.650 162 V HN 0.291 nan 8.190 nan 0.000 0.449 163 E N 0.160 120.423 120.200 0.104 0.000 2.077 163 E HA -0.247 4.102 4.350 -0.001 0.000 0.193 163 E C 2.265 178.875 176.600 0.018 0.000 0.989 163 E CA 1.374 57.853 56.400 0.131 0.000 0.800 163 E CB -0.284 29.484 29.700 0.114 0.000 0.746 163 E HN 0.665 nan 8.360 nan 0.000 0.452 164 Q N 0.641 120.414 119.800 -0.045 0.000 2.050 164 Q HA -0.072 4.267 4.340 -0.001 0.000 0.202 164 Q C 2.147 177.900 176.000 -0.413 0.000 0.980 164 Q CA 1.839 57.579 55.803 -0.104 0.000 0.840 164 Q CB -0.501 28.236 28.738 -0.002 0.000 0.898 164 Q HN 0.302 nan 8.270 nan 0.000 0.424 165 A N -0.115 122.290 122.820 -0.691 0.000 1.877 165 A HA -0.165 4.155 4.320 -0.001 0.000 0.216 165 A C 1.817 178.865 177.584 -0.893 0.000 1.186 165 A CA 1.344 52.554 52.037 -1.380 0.000 0.620 165 A CB -0.855 17.536 19.000 -1.015 0.000 0.822 165 A HN 0.379 nan 8.150 nan 0.000 0.443 166 F N 0.137 119.750 119.950 -0.561 0.000 2.451 166 F HA -0.099 4.428 4.527 -0.001 0.000 0.299 166 F C 2.612 178.212 175.800 -0.334 0.000 1.101 166 F CA 1.419 59.084 58.000 -0.559 0.000 1.436 166 F CB -0.187 38.140 39.000 -1.121 0.000 1.074 166 F HN 0.326 nan 8.300 nan 0.000 0.553 167 Q N -0.771 118.963 119.800 -0.109 0.000 2.079 167 Q HA -0.147 4.193 4.340 -0.001 0.000 0.200 167 Q C 2.155 178.124 176.000 -0.052 0.000 0.974 167 Q CA 1.932 57.719 55.803 -0.027 0.000 0.840 167 Q CB -0.297 28.436 28.738 -0.008 0.000 0.898 167 Q HN 0.275 nan 8.270 nan 0.000 0.430 168 T N 1.030 115.507 114.554 -0.129 0.000 2.777 168 T HA -0.062 4.287 4.350 -0.001 0.000 0.266 168 T C 1.830 176.487 174.700 -0.071 0.000 1.040 168 T CA 0.763 62.837 62.100 -0.044 0.000 1.141 168 T CB -0.111 68.800 68.868 0.072 0.000 0.868 168 T HN 0.184 nan 8.240 nan 0.000 0.444 169 I N 1.358 121.821 120.570 -0.177 0.000 2.163 169 I HA -0.219 3.951 4.170 -0.001 0.000 0.243 169 I C 2.879 178.964 176.117 -0.052 0.000 1.085 169 I CA 1.271 62.479 61.300 -0.154 0.000 1.347 169 I CB -0.434 37.377 38.000 -0.315 0.000 1.044 169 I HN 0.193 nan 8.210 nan 0.000 0.408 170 A N 0.567 123.384 122.820 -0.005 0.000 1.898 170 A HA -0.236 4.083 4.320 -0.001 0.000 0.216 170 A C 2.431 180.026 177.584 0.018 0.000 1.181 170 A CA 1.742 53.805 52.037 0.044 0.000 0.620 170 A CB -0.619 18.435 19.000 0.090 0.000 0.819 170 A HN 0.366 nan 8.150 nan 0.000 0.442 171 R N -0.290 120.214 120.500 0.007 0.000 2.073 171 R HA -0.154 4.186 4.340 -0.001 0.000 0.234 171 R C 1.666 177.957 176.300 -0.015 0.000 1.134 171 R CA 1.864 57.967 56.100 0.005 0.000 0.952 171 R CB -0.314 29.994 30.300 0.014 0.000 0.850 171 R HN 0.488 nan 8.270 nan 0.000 0.433 172 N N 0.491 119.173 118.700 -0.030 0.000 2.244 172 N HA -0.092 4.648 4.740 -0.001 0.000 0.183 172 N C 1.432 176.879 175.510 -0.105 0.000 1.016 172 N CA 1.333 54.344 53.050 -0.065 0.000 0.866 172 N CB -0.275 38.171 38.487 -0.069 0.000 0.980 172 N HN 0.340 nan 8.380 nan 0.000 0.430 173 A N 0.709 123.480 122.820 -0.081 0.000 1.898 173 A HA -0.047 4.272 4.320 -0.001 0.000 0.216 173 A C 2.143 179.697 177.584 -0.051 0.000 1.181 173 A CA 0.833 52.822 52.037 -0.080 0.000 0.620 173 A CB -0.704 18.285 19.000 -0.018 0.000 0.819 173 A HN 0.223 nan 8.150 nan 0.000 0.442 174 L N 0.283 121.492 121.223 -0.023 0.000 2.012 174 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 174 L C 2.313 179.170 176.870 -0.023 0.000 1.073 174 L CA 2.727 57.561 54.840 -0.010 0.000 0.748 174 L CB -0.634 41.427 42.059 0.003 0.000 0.891 174 L HN 0.501 nan 8.230 nan 0.000 0.431 175 K N -1.062 119.316 120.400 -0.037 0.000 2.032 175 K HA -0.293 4.027 4.320 -0.001 0.000 0.209 175 K C 2.238 178.804 176.600 -0.056 0.000 1.048 175 K CA 1.850 58.113 56.287 -0.041 0.000 0.927 175 K CB -0.228 32.245 32.500 -0.046 0.000 0.712 175 K HN 0.405 nan 8.250 nan 0.000 0.441 176 Q N 1.132 120.872 119.800 -0.100 0.000 2.050 176 Q HA -0.196 4.144 4.340 -0.001 0.000 0.202 176 Q C 1.985 177.955 176.000 -0.050 0.000 0.980 176 Q CA 1.821 57.549 55.803 -0.124 0.000 0.840 176 Q CB -0.262 28.310 28.738 -0.276 0.000 0.898 176 Q HN 0.302 nan 8.270 nan 0.000 0.424 177 E N -0.514 119.666 120.200 -0.032 0.000 2.058 177 E HA -0.156 4.194 4.350 -0.001 0.000 0.194 177 E C 1.853 178.456 176.600 0.004 0.000 0.997 177 E CA 1.889 58.290 56.400 0.002 0.000 0.801 177 E CB -0.345 29.361 29.700 0.009 0.000 0.746 177 E HN 0.498 nan 8.360 nan 0.000 0.450 178 T N 1.341 115.894 114.554 -0.003 0.000 2.684 178 T HA -0.161 4.189 4.350 -0.001 0.000 0.267 178 T C 1.732 176.434 174.700 0.002 0.000 1.036 178 T CA 1.617 63.718 62.100 0.001 0.000 1.148 178 T CB -0.245 68.622 68.868 -0.002 0.000 0.863 178 T HN 0.314 nan 8.240 nan 0.000 0.436 179 E N 0.337 120.535 120.200 -0.003 0.000 2.118 179 E HA -0.103 4.246 4.350 -0.001 0.000 0.195 179 E C 2.356 178.964 176.600 0.013 0.000 0.992 179 E CA 0.904 57.305 56.400 0.002 0.000 0.804 179 E CB -0.249 29.448 29.700 -0.004 0.000 0.741 179 E HN 0.269 nan 8.360 nan 0.000 0.458 180 V N 1.477 121.402 119.914 0.018 0.000 2.261 180 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 180 V C 2.070 178.177 176.094 0.022 0.000 1.047 180 V CA 1.873 64.191 62.300 0.029 0.000 1.015 180 V CB -0.444 31.404 31.823 0.041 0.000 0.642 180 V HN 0.232 nan 8.190 nan 0.000 0.446 181 E N -0.590 119.622 120.200 0.019 0.000 2.209 181 E HA -0.142 4.207 4.350 -0.001 0.000 0.196 181 E C 0.850 177.458 176.600 0.013 0.000 0.993 181 E CA 0.430 56.839 56.400 0.016 0.000 0.819 181 E CB 0.013 29.722 29.700 0.014 0.000 0.745 181 E HN 0.278 nan 8.360 nan 0.000 0.477 182 L N 0.000 121.230 121.223 0.012 0.000 2.949 182 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 182 L CA 0.000 54.846 54.840 0.011 0.000 0.813 182 L CB 0.000 42.064 42.059 0.009 0.000 0.961 182 L HN 0.000 nan 8.230 nan 0.000 0.502