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 3p47_1_A DATA FIRST_RESID -1 DATA SEQUENCE ASMDNYIYSI AHQLYEMYLQ DEDAFHSKRD YPHKKVFTEL QKLRKIFFPD DATA SEQUENCE FFMKHQKITE SHIASELTKL VDYIKDSVTA YNDELFAHQC VMAILEKLPS DATA SEQUENCE IKRTLKTDLI AAYAGDPAAP GLSLIIRCYP GFQAVIVYRI AHVLYECGER DATA SEQUENCE YYCREMMESV HSYTSIDIHP GASIKGHFFI DHGVGVVIGE TAIIGEWCRI DATA SEQUENCE YQSVTLGAMH FQEEGGVIKR GTKRHPTVGD YVTIGTGAKV LGNIIVGSHV DATA SEQUENCE RIGANCWIDR DVDSNQTVYI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.544 177.584 -0.067 0.000 1.274 -1 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 -1 A CB 0.000 18.953 19.000 -0.079 0.000 0.831 0 S N 0.078 115.759 115.700 -0.030 0.000 2.365 0 S HA -0.255 4.184 4.470 -0.052 0.000 0.225 0 S C 1.980 176.594 174.600 0.024 0.000 1.039 0 S CA 2.088 60.284 58.200 -0.006 0.000 1.033 0 S CB -0.414 62.790 63.200 0.008 0.000 0.887 0 S HN 0.748 nan 8.310 nan 0.000 0.447 1 M N 0.713 120.349 119.600 0.060 0.000 2.229 1 M HA -0.102 4.346 4.480 -0.052 0.000 0.264 1 M C 1.256 177.558 176.300 0.003 0.000 1.063 1 M CA 1.851 57.193 55.300 0.070 0.000 1.114 1 M CB -0.322 32.327 32.600 0.082 0.000 1.387 1 M HN 0.298 nan 8.290 nan 0.000 0.420 2 D N 0.388 120.733 120.400 -0.091 0.000 2.144 2 D HA -0.137 4.472 4.640 -0.052 0.000 0.200 2 D C 1.472 177.460 176.300 -0.519 0.000 0.978 2 D CA 1.062 54.910 54.000 -0.254 0.000 0.833 2 D CB -0.465 40.169 40.800 -0.275 0.000 0.961 2 D HN 0.472 nan 8.370 nan 0.000 0.470 3 N N 0.155 118.640 118.700 -0.358 0.000 2.244 3 N HA -0.158 4.551 4.740 -0.052 0.000 0.183 3 N C 1.727 177.204 175.510 -0.055 0.000 1.016 3 N CA 0.453 53.325 53.050 -0.297 0.000 0.866 3 N CB -0.483 37.931 38.487 -0.121 0.000 0.980 3 N HN 0.291 nan 8.380 nan 0.000 0.430 4 Y N 1.692 121.927 120.300 -0.108 0.000 2.200 4 Y HA 0.045 4.563 4.550 -0.053 0.000 0.290 4 Y C 2.169 178.066 175.900 -0.006 0.000 1.137 4 Y CA 0.827 58.904 58.100 -0.038 0.000 1.163 4 Y CB -0.377 38.059 38.460 -0.039 0.000 0.988 4 Y HN -0.062 nan 8.280 nan 0.000 0.518 5 I N -1.090 119.471 120.570 -0.015 0.000 2.151 5 I HA -0.414 3.724 4.170 -0.052 0.000 0.243 5 I C 1.981 178.151 176.117 0.089 0.000 1.080 5 I CA 1.431 62.724 61.300 -0.011 0.000 1.339 5 I CB -0.623 37.396 38.000 0.031 0.000 1.039 5 I HN 0.187 nan 8.210 nan 0.000 0.409 6 Y N 1.158 121.435 120.300 -0.039 0.000 2.128 6 Y HA -0.287 4.232 4.550 -0.053 0.000 0.284 6 Y C 3.120 179.008 175.900 -0.020 0.000 1.154 6 Y CA 1.339 59.423 58.100 -0.026 0.000 1.149 6 Y CB -1.527 36.922 38.460 -0.018 0.000 0.976 6 Y HN 0.355 nan 8.280 nan 0.000 0.505 7 S N -0.092 115.679 115.700 0.118 0.000 2.368 7 S HA -0.135 4.303 4.470 -0.052 0.000 0.225 7 S C 1.984 176.580 174.600 -0.006 0.000 1.030 7 S CA 1.349 59.576 58.200 0.045 0.000 0.999 7 S CB -0.737 62.449 63.200 -0.022 0.000 0.844 7 S HN 0.266 nan 8.310 nan 0.000 0.459 8 I N 2.866 123.340 120.570 -0.159 0.000 2.252 8 I HA -0.032 4.107 4.170 -0.052 0.000 0.245 8 I C 3.094 179.190 176.117 -0.035 0.000 1.102 8 I CA 1.209 62.415 61.300 -0.156 0.000 1.385 8 I CB -1.952 35.880 38.000 -0.281 0.000 1.064 8 I HN 0.443 nan 8.210 nan 0.000 0.414 9 A N 0.169 122.991 122.820 0.004 0.000 1.933 9 A HA -0.287 4.002 4.320 -0.052 0.000 0.218 9 A C 2.276 179.909 177.584 0.081 0.000 1.175 9 A CA 2.072 54.126 52.037 0.028 0.000 0.628 9 A CB -1.057 17.960 19.000 0.028 0.000 0.814 9 A HN 0.548 nan 8.150 nan 0.000 0.444 10 H N -0.604 118.483 119.070 0.028 0.000 2.321 10 H HA -0.177 4.348 4.556 -0.052 0.000 0.300 10 H C 2.197 177.587 175.328 0.104 0.000 1.087 10 H CA 2.268 58.359 56.048 0.072 0.000 1.319 10 H CB -0.159 29.629 29.762 0.044 0.000 1.379 10 H HN 0.468 nan 8.280 nan 0.000 0.501 11 Q N 0.527 120.316 119.800 -0.018 0.000 2.050 11 Q HA -0.091 4.217 4.340 -0.052 0.000 0.202 11 Q C 2.363 178.331 176.000 -0.053 0.000 0.980 11 Q CA 1.959 57.725 55.803 -0.062 0.000 0.840 11 Q CB -0.577 28.162 28.738 0.001 0.000 0.898 11 Q HN 0.649 nan 8.270 nan 0.000 0.424 12 L N -0.725 120.497 121.223 -0.001 0.000 2.083 12 L HA -0.162 4.147 4.340 -0.052 0.000 0.209 12 L C 2.223 179.134 176.870 0.068 0.000 1.083 12 L CA 1.289 56.147 54.840 0.029 0.000 0.752 12 L CB -0.538 41.540 42.059 0.032 0.000 0.899 12 L HN 0.329 nan 8.230 nan 0.000 0.433 13 Y N 0.965 121.231 120.300 -0.056 0.000 2.242 13 Y HA -0.217 4.302 4.550 -0.053 0.000 0.291 13 Y C 2.547 178.473 175.900 0.043 0.000 1.137 13 Y CA 1.418 59.517 58.100 -0.001 0.000 1.181 13 Y CB 0.052 38.486 38.460 -0.043 0.000 0.989 13 Y HN 0.125 nan 8.280 nan 0.000 0.527 14 E N -0.134 119.967 120.200 -0.164 0.000 2.150 14 E HA -0.171 4.147 4.350 -0.052 0.000 0.193 14 E C 2.199 178.708 176.600 -0.151 0.000 0.985 14 E CA 1.394 57.663 56.400 -0.219 0.000 0.814 14 E CB -0.394 29.169 29.700 -0.229 0.000 0.752 14 E HN 0.605 nan 8.360 nan 0.000 0.466 15 M N -0.440 119.105 119.600 -0.092 0.000 2.132 15 M HA -0.154 4.294 4.480 -0.052 0.000 0.263 15 M C 2.268 178.536 176.300 -0.053 0.000 1.065 15 M CA 1.254 56.511 55.300 -0.072 0.000 1.122 15 M CB -0.459 32.105 32.600 -0.059 0.000 1.365 15 M HN 0.092 nan 8.290 nan 0.000 0.411 16 Y N 1.522 121.734 120.300 -0.147 0.000 2.128 16 Y HA -0.232 4.287 4.550 -0.053 0.000 0.284 16 Y C 1.852 177.755 175.900 0.004 0.000 1.154 16 Y CA 1.704 59.749 58.100 -0.090 0.000 1.149 16 Y CB -0.454 37.959 38.460 -0.078 0.000 0.976 16 Y HN 0.079 nan 8.280 nan 0.000 0.505 17 L N -0.028 121.006 121.223 -0.315 0.000 2.187 17 L HA -0.245 4.064 4.340 -0.052 0.000 0.213 17 L C 2.122 178.879 176.870 -0.190 0.000 1.100 17 L CA 1.670 56.285 54.840 -0.374 0.000 0.765 17 L CB -0.452 41.392 42.059 -0.359 0.000 0.904 17 L HN 0.364 nan 8.230 nan 0.000 0.437 18 Q N -1.239 118.490 119.800 -0.119 0.000 2.356 18 Q HA 0.049 4.357 4.340 -0.052 0.000 0.205 18 Q C -0.189 175.794 176.000 -0.029 0.000 0.901 18 Q CA -0.313 55.450 55.803 -0.067 0.000 0.938 18 Q CB 0.530 29.227 28.738 -0.069 0.000 1.081 18 Q HN 0.345 nan 8.270 nan 0.000 0.517 19 D N 1.966 122.349 120.400 -0.027 0.000 2.423 19 D HA -0.002 4.606 4.640 -0.052 0.000 0.238 19 D C -0.086 176.292 176.300 0.130 0.000 1.142 19 D CA 0.354 54.322 54.000 -0.054 0.000 0.884 19 D CB 0.726 41.391 40.800 -0.225 0.000 1.199 19 D HN 0.021 nan 8.370 nan 0.000 0.438 20 E N 0.815 121.144 120.200 0.215 0.000 2.438 20 E HA -0.031 4.288 4.350 -0.052 0.000 0.261 20 E C 0.743 177.529 176.600 0.310 0.000 1.103 20 E CA 0.016 56.579 56.400 0.272 0.000 0.959 20 E CB 0.376 30.264 29.700 0.312 0.000 0.958 20 E HN 0.210 nan 8.360 nan 0.000 0.447 21 D N 1.368 121.880 120.400 0.187 0.000 2.190 21 D HA -0.210 4.398 4.640 -0.052 0.000 0.200 21 D C 1.574 177.935 176.300 0.102 0.000 0.992 21 D CA 1.624 55.719 54.000 0.159 0.000 0.854 21 D CB -0.245 40.590 40.800 0.058 0.000 0.936 21 D HN 0.518 nan 8.370 nan 0.000 0.462 22 A N -0.187 122.602 122.820 -0.052 0.000 2.070 22 A HA -0.126 4.162 4.320 -0.052 0.000 0.220 22 A C 1.430 178.804 177.584 -0.350 0.000 1.159 22 A CA 0.755 52.613 52.037 -0.298 0.000 0.656 22 A CB -0.701 17.956 19.000 -0.570 0.000 0.800 22 A HN 0.216 nan 8.150 nan 0.000 0.453 23 F N -0.828 119.134 119.950 0.020 0.000 2.660 23 F HA 0.245 4.739 4.527 -0.054 0.000 0.302 23 F C 0.768 176.625 175.800 0.096 0.000 1.103 23 F CA -0.065 57.976 58.000 0.068 0.000 1.340 23 F CB 0.056 39.046 39.000 -0.017 0.000 1.048 23 F HN 0.153 nan 8.300 nan 0.000 0.551 24 H N -0.985 118.294 119.070 0.348 0.000 2.797 24 H HA 0.653 5.178 4.556 -0.052 0.000 0.372 24 H C -0.723 174.620 175.328 0.025 0.000 1.168 24 H CA -0.870 55.268 56.048 0.150 0.000 1.163 24 H CB 2.274 32.059 29.762 0.039 0.000 1.778 24 H HN -0.093 nan 8.280 nan 0.000 0.551 25 S N -0.012 115.686 115.700 -0.002 0.000 2.537 25 S HA 0.243 4.681 4.470 -0.052 0.000 0.271 25 S C -0.085 174.505 174.600 -0.016 0.000 1.148 25 S CA -0.738 57.440 58.200 -0.036 0.000 0.868 25 S CB 1.230 64.372 63.200 -0.096 0.000 1.115 25 S HN 0.656 nan 8.310 nan 0.000 0.461 26 K N 1.247 121.616 120.400 -0.052 0.000 2.374 26 K HA 0.210 4.499 4.320 -0.052 0.000 0.196 26 K C 0.300 176.792 176.600 -0.180 0.000 1.023 26 K CA -0.000 56.215 56.287 -0.120 0.000 1.103 26 K CB 0.248 32.644 32.500 -0.173 0.000 0.848 26 K HN 0.391 nan 8.250 nan 0.000 0.528 27 R N 1.544 121.897 120.500 -0.244 0.000 2.539 27 R HA 0.085 4.394 4.340 -0.052 0.000 0.275 27 R C -0.599 175.441 176.300 -0.434 0.000 1.077 27 R CA -0.161 55.673 56.100 -0.444 0.000 1.097 27 R CB 0.416 30.238 30.300 -0.798 0.000 1.018 27 R HN -0.073 nan 8.270 nan 0.000 0.483 28 D N 2.240 122.448 120.400 -0.320 0.000 2.412 28 D HA 0.156 4.764 4.640 -0.052 0.000 0.224 28 D C -0.694 175.504 176.300 -0.171 0.000 1.093 28 D CA -0.113 53.801 54.000 -0.144 0.000 0.850 28 D CB 0.514 41.286 40.800 -0.046 0.000 1.046 28 D HN 0.255 nan 8.370 nan 0.000 0.507 29 Y N 1.594 121.898 120.300 0.008 0.000 2.316 29 Y HA 0.325 4.845 4.550 -0.050 0.000 0.324 29 Y C -1.368 174.565 175.900 0.055 0.000 1.267 29 Y CA -2.023 56.086 58.100 0.015 0.000 1.311 29 Y CB 0.024 38.468 38.460 -0.027 0.000 1.267 29 Y HN 0.209 nan 8.280 nan 0.000 0.516 30 P HA -0.043 nan 4.420 nan 0.000 0.265 30 P C -0.558 176.875 177.300 0.221 0.000 1.193 30 P CA 0.118 63.331 63.100 0.189 0.000 0.765 30 P CB 0.296 32.091 31.700 0.158 0.000 0.823 31 H N 3.558 122.704 119.070 0.127 0.000 2.764 31 H HA 0.166 4.692 4.556 -0.049 0.000 0.341 31 H C -0.192 175.214 175.328 0.131 0.000 1.072 31 H CA 0.454 56.581 56.048 0.132 0.000 1.444 31 H CB 0.622 30.443 29.762 0.098 0.000 1.458 31 H HN 0.343 nan 8.280 nan 0.000 0.572 32 K N 2.776 122.981 120.400 -0.326 0.000 2.395 32 K HA 0.534 4.823 4.320 -0.052 0.000 0.247 32 K C -0.728 175.656 176.600 -0.360 0.000 0.973 32 K CA -0.920 55.258 56.287 -0.182 0.000 0.828 32 K CB 1.771 34.266 32.500 -0.008 0.000 1.272 32 K HN 0.573 nan 8.250 nan 0.000 0.439 33 K N 0.949 121.264 120.400 -0.141 0.000 2.559 33 K HA 0.526 4.815 4.320 -0.052 0.000 0.249 33 K C -0.501 176.037 176.600 -0.104 0.000 0.958 33 K CA -0.764 55.454 56.287 -0.114 0.000 0.901 33 K CB 0.784 33.285 32.500 0.001 0.000 1.124 33 K HN 0.564 nan 8.250 nan 0.000 0.437 34 V N -0.795 118.990 119.914 -0.215 0.000 3.166 34 V HA 0.865 4.953 4.120 -0.052 0.000 0.317 34 V C 0.435 176.355 176.094 -0.290 0.000 1.136 34 V CA -1.387 60.723 62.300 -0.318 0.000 1.035 34 V CB 1.005 32.448 31.823 -0.632 0.000 1.110 34 V HN 1.050 nan 8.190 nan 0.000 0.450 35 F N -0.411 119.376 119.950 -0.271 0.000 2.628 35 F HA 0.276 4.769 4.527 -0.057 0.000 0.362 35 F C 1.575 177.246 175.800 -0.215 0.000 1.148 35 F CA 0.537 58.425 58.000 -0.187 0.000 1.352 35 F CB -0.910 38.008 39.000 -0.136 0.000 1.081 35 F HN 0.631 nan 8.300 nan 0.000 0.605 36 T N 1.430 115.940 114.554 -0.072 0.000 2.653 36 T HA -0.262 4.056 4.350 -0.052 0.000 0.268 36 T C 1.463 175.971 174.700 -0.319 0.000 1.035 36 T CA 2.396 64.309 62.100 -0.310 0.000 1.154 36 T CB -0.337 68.116 68.868 -0.691 0.000 0.862 36 T HN 0.753 nan 8.240 nan 0.000 0.441 37 E N 0.577 120.693 120.200 -0.139 0.000 2.051 37 E HA -0.043 4.276 4.350 -0.052 0.000 0.192 37 E C 2.041 178.488 176.600 -0.255 0.000 0.991 37 E CA 0.609 56.965 56.400 -0.075 0.000 0.799 37 E CB -0.434 29.380 29.700 0.190 0.000 0.748 37 E HN 0.245 nan 8.360 nan 0.000 0.449 38 L N 0.795 121.667 121.223 -0.584 0.000 2.027 38 L HA -0.196 4.113 4.340 -0.052 0.000 0.206 38 L C 2.326 178.848 176.870 -0.580 0.000 1.074 38 L CA 1.833 56.253 54.840 -0.699 0.000 0.745 38 L CB -0.631 40.655 42.059 -1.288 0.000 0.898 38 L HN 0.068 nan 8.230 nan 0.000 0.433 39 Q N -0.402 119.052 119.800 -0.577 0.000 2.077 39 Q HA -0.239 4.069 4.340 -0.052 0.000 0.206 39 Q C 2.108 177.905 176.000 -0.338 0.000 0.989 39 Q CA 2.043 57.587 55.803 -0.432 0.000 0.853 39 Q CB -0.078 28.464 28.738 -0.327 0.000 0.907 39 Q HN 0.305 nan 8.270 nan 0.000 0.418 40 K N -0.059 120.168 120.400 -0.287 0.000 2.031 40 K HA -0.036 4.252 4.320 -0.052 0.000 0.205 40 K C 2.193 178.634 176.600 -0.266 0.000 1.049 40 K CA 1.078 57.229 56.287 -0.228 0.000 0.939 40 K CB -0.514 31.873 32.500 -0.188 0.000 0.717 40 K HN 0.312 nan 8.250 nan 0.000 0.438 41 L N 0.928 121.979 121.223 -0.287 0.000 2.083 41 L HA -0.134 4.174 4.340 -0.052 0.000 0.209 41 L C 2.607 179.335 176.870 -0.237 0.000 1.083 41 L CA 1.035 55.673 54.840 -0.337 0.000 0.752 41 L CB -0.322 41.623 42.059 -0.190 0.000 0.899 41 L HN 0.161 nan 8.230 nan 0.000 0.433 42 R N 0.432 120.788 120.500 -0.239 0.000 2.094 42 R HA -0.211 4.097 4.340 -0.052 0.000 0.239 42 R C 2.257 178.536 176.300 -0.035 0.000 1.137 42 R CA 1.543 57.482 56.100 -0.268 0.000 0.943 42 R CB -0.480 29.189 30.300 -1.051 0.000 0.850 42 R HN 0.415 nan 8.270 nan 0.000 0.433 43 K N 0.326 120.657 120.400 -0.114 0.000 2.097 43 K HA -0.077 4.211 4.320 -0.052 0.000 0.205 43 K C 2.208 178.779 176.600 -0.048 0.000 1.050 43 K CA 1.150 57.440 56.287 0.004 0.000 0.938 43 K CB -0.135 32.325 32.500 -0.065 0.000 0.718 43 K HN 0.169 nan 8.250 nan 0.000 0.442 44 I N -0.080 120.377 120.570 -0.187 0.000 2.286 44 I HA -0.227 3.912 4.170 -0.052 0.000 0.245 44 I C 1.807 177.767 176.117 -0.263 0.000 1.104 44 I CA 1.177 62.300 61.300 -0.295 0.000 1.397 44 I CB -0.065 37.630 38.000 -0.508 0.000 1.072 44 I HN -0.001 nan 8.210 nan 0.000 0.417 45 F N -0.277 119.553 119.950 -0.200 0.000 2.270 45 F HA 0.057 4.550 4.527 -0.055 0.000 0.295 45 F C 0.847 176.171 175.800 -0.795 0.000 1.087 45 F CA 0.610 58.288 58.000 -0.537 0.000 1.365 45 F CB -0.184 38.404 39.000 -0.687 0.000 1.056 45 F HN -0.116 nan 8.300 nan 0.000 0.506 46 F N 0.163 120.370 119.950 0.429 0.000 2.577 46 F HA 0.376 4.871 4.527 -0.052 0.000 0.342 46 F C -1.821 174.270 175.800 0.484 0.000 1.479 46 F CA -2.660 55.657 58.000 0.529 0.000 1.110 46 F CB -0.081 39.304 39.000 0.641 0.000 1.306 46 F HN -0.235 nan 8.300 nan 0.000 0.554 47 P HA -0.170 nan 4.420 nan 0.000 0.218 47 P C 1.035 178.424 177.300 0.148 0.000 1.148 47 P CA 1.485 64.659 63.100 0.124 0.000 0.822 47 P CB 0.436 32.010 31.700 -0.211 0.000 0.784 48 D N -1.222 119.274 120.400 0.160 0.000 2.218 48 D HA -0.099 4.509 4.640 -0.052 0.000 0.204 48 D C 1.439 177.603 176.300 -0.227 0.000 0.976 48 D CA 0.977 54.946 54.000 -0.052 0.000 0.853 48 D CB -0.547 40.132 40.800 -0.201 0.000 0.939 48 D HN 0.262 nan 8.370 nan 0.000 0.481 49 F N -1.677 118.314 119.950 0.069 0.000 2.746 49 F HA 0.187 4.683 4.527 -0.050 0.000 0.297 49 F C 1.194 176.554 175.800 -0.734 0.000 1.113 49 F CA 0.139 57.867 58.000 -0.453 0.000 1.367 49 F CB 0.205 38.742 39.000 -0.771 0.000 1.111 49 F HN -0.142 nan 8.300 nan 0.000 0.590 50 F N -1.469 118.625 119.950 0.241 0.000 2.871 50 F HA 0.325 4.820 4.527 -0.053 0.000 0.344 50 F C 0.264 176.130 175.800 0.110 0.000 1.078 50 F CA -0.377 57.717 58.000 0.157 0.000 1.149 50 F CB 0.059 39.127 39.000 0.114 0.000 1.087 50 F HN -0.314 nan 8.300 nan 0.000 0.557 51 M N 0.252 119.972 119.600 0.200 0.000 2.508 51 M HA 0.390 4.839 4.480 -0.052 0.000 0.327 51 M C -0.108 176.257 176.300 0.109 0.000 1.160 51 M CA -0.639 54.712 55.300 0.086 0.000 0.980 51 M CB 1.637 34.209 32.600 -0.047 0.000 1.693 51 M HN -0.005 nan 8.290 nan 0.000 0.452 52 K N 0.639 121.101 120.400 0.102 0.000 3.203 52 K HA -0.195 4.093 4.320 -0.052 0.000 0.270 52 K C 0.720 177.360 176.600 0.067 0.000 1.132 52 K CA 0.150 56.478 56.287 0.068 0.000 0.794 52 K CB -1.782 30.735 32.500 0.028 0.000 1.270 52 K HN 0.803 nan 8.250 nan 0.000 0.491 53 H N 1.397 120.478 119.070 0.018 0.000 2.407 53 H HA -0.251 4.273 4.556 -0.053 0.000 0.293 53 H C 1.845 177.192 175.328 0.032 0.000 1.122 53 H CA 2.565 58.627 56.048 0.024 0.000 1.232 53 H CB 0.347 30.114 29.762 0.008 0.000 1.361 53 H HN 0.575 nan 8.280 nan 0.000 0.498 54 Q N 0.342 120.224 119.800 0.138 0.000 2.226 54 Q HA -0.077 4.232 4.340 -0.052 0.000 0.204 54 Q C 1.995 178.014 176.000 0.031 0.000 0.975 54 Q CA 1.322 57.182 55.803 0.094 0.000 0.866 54 Q CB 0.208 28.997 28.738 0.085 0.000 0.915 54 Q HN 0.305 nan 8.270 nan 0.000 0.440 55 K N -0.355 120.055 120.400 0.017 0.000 2.379 55 K HA 0.130 4.419 4.320 -0.052 0.000 0.194 55 K C -0.104 176.494 176.600 -0.003 0.000 1.031 55 K CA 0.103 56.423 56.287 0.055 0.000 1.037 55 K CB 0.519 33.051 32.500 0.054 0.000 0.824 55 K HN 0.258 nan 8.250 nan 0.000 0.516 56 I N 3.338 123.850 120.570 -0.098 0.000 2.389 56 I HA -0.041 4.097 4.170 -0.052 0.000 0.295 56 I C 0.485 176.570 176.117 -0.053 0.000 1.117 56 I CA 0.199 61.423 61.300 -0.127 0.000 1.317 56 I CB -0.021 37.867 38.000 -0.188 0.000 1.431 56 I HN 0.057 nan 8.210 nan 0.000 0.521 57 T N -0.149 114.356 114.554 -0.082 0.000 2.812 57 T HA 0.261 4.580 4.350 -0.052 0.000 0.294 57 T C 0.596 175.002 174.700 -0.490 0.000 1.159 57 T CA -0.815 61.150 62.100 -0.226 0.000 1.008 57 T CB 1.992 70.767 68.868 -0.156 0.000 1.289 57 T HN 0.532 nan 8.240 nan 0.000 0.514 58 E N 0.418 120.057 120.200 -0.935 0.000 2.077 58 E HA -0.157 4.161 4.350 -0.052 0.000 0.193 58 E C 2.041 178.452 176.600 -0.316 0.000 0.989 58 E CA 1.596 57.554 56.400 -0.736 0.000 0.800 58 E CB -0.260 29.043 29.700 -0.663 0.000 0.746 58 E HN 0.621 nan 8.360 nan 0.000 0.452 59 S N -0.618 114.919 115.700 -0.270 0.000 2.399 59 S HA -0.208 4.231 4.470 -0.052 0.000 0.231 59 S C 2.000 176.528 174.600 -0.120 0.000 1.022 59 S CA 1.191 59.271 58.200 -0.201 0.000 0.983 59 S CB -0.355 62.728 63.200 -0.196 0.000 0.803 59 S HN 0.442 nan 8.310 nan 0.000 0.480 60 H N 1.075 120.046 119.070 -0.164 0.000 2.403 60 H HA 0.192 4.717 4.556 -0.052 0.000 0.298 60 H C 2.020 177.283 175.328 -0.108 0.000 1.059 60 H CA 1.347 57.327 56.048 -0.115 0.000 1.363 60 H CB -0.419 29.285 29.762 -0.097 0.000 1.410 60 H HN 0.448 nan 8.280 nan 0.000 0.528 61 I N 0.339 120.919 120.570 0.017 0.000 2.151 61 I HA -0.312 3.827 4.170 -0.052 0.000 0.243 61 I C 2.776 178.882 176.117 -0.018 0.000 1.080 61 I CA 1.210 62.490 61.300 -0.032 0.000 1.339 61 I CB -0.498 37.470 38.000 -0.055 0.000 1.039 61 I HN 0.200 nan 8.210 nan 0.000 0.409 62 A N -0.145 122.659 122.820 -0.027 0.000 1.908 62 A HA -0.266 4.023 4.320 -0.052 0.000 0.218 62 A C 2.514 180.112 177.584 0.024 0.000 1.181 62 A CA 2.369 54.407 52.037 0.002 0.000 0.627 62 A CB -0.850 18.127 19.000 -0.039 0.000 0.818 62 A HN 0.419 nan 8.150 nan 0.000 0.445 63 S N -0.821 114.884 115.700 0.009 0.000 2.368 63 S HA -0.162 4.277 4.470 -0.052 0.000 0.225 63 S C 1.962 176.586 174.600 0.040 0.000 1.030 63 S CA 1.564 59.767 58.200 0.006 0.000 0.999 63 S CB -0.350 62.799 63.200 -0.086 0.000 0.844 63 S HN 0.571 nan 8.310 nan 0.000 0.459 64 E N 0.790 121.034 120.200 0.074 0.000 2.107 64 E HA -0.063 4.256 4.350 -0.052 0.000 0.191 64 E C 2.076 178.662 176.600 -0.023 0.000 0.982 64 E CA 0.601 57.018 56.400 0.029 0.000 0.809 64 E CB -0.595 29.106 29.700 0.001 0.000 0.756 64 E HN 0.450 nan 8.360 nan 0.000 0.459 65 L N 1.346 122.549 121.223 -0.033 0.000 2.046 65 L HA -0.124 4.185 4.340 -0.052 0.000 0.208 65 L C 2.131 178.993 176.870 -0.013 0.000 1.077 65 L CA 1.834 56.642 54.840 -0.052 0.000 0.747 65 L CB -0.911 41.114 42.059 -0.056 0.000 0.896 65 L HN 0.018 nan 8.230 nan 0.000 0.432 66 T N -0.441 114.122 114.554 0.015 0.000 2.746 66 T HA -0.199 4.120 4.350 -0.052 0.000 0.267 66 T C 1.894 176.611 174.700 0.029 0.000 1.039 66 T CA 1.650 63.767 62.100 0.029 0.000 1.142 66 T CB -0.162 68.733 68.868 0.045 0.000 0.866 66 T HN 0.344 nan 8.240 nan 0.000 0.444 67 K N 0.410 120.826 120.400 0.026 0.000 2.063 67 K HA -0.070 4.219 4.320 -0.052 0.000 0.208 67 K C 2.234 178.866 176.600 0.053 0.000 1.048 67 K CA 1.052 57.361 56.287 0.036 0.000 0.928 67 K CB -0.410 32.102 32.500 0.021 0.000 0.713 67 K HN 0.162 nan 8.250 nan 0.000 0.442 68 L N 0.941 122.175 121.223 0.019 0.000 2.056 68 L HA -0.140 4.169 4.340 -0.052 0.000 0.207 68 L C 2.055 178.976 176.870 0.085 0.000 1.078 68 L CA 1.405 56.263 54.840 0.031 0.000 0.749 68 L CB -0.329 41.706 42.059 -0.040 0.000 0.901 68 L HN -0.110 nan 8.230 nan 0.000 0.433 69 V N 0.018 119.958 119.914 0.044 0.000 2.343 69 V HA -0.294 3.795 4.120 -0.052 0.000 0.247 69 V C 2.278 178.397 176.094 0.042 0.000 1.051 69 V CA 2.022 64.344 62.300 0.037 0.000 1.036 69 V CB -0.756 31.077 31.823 0.016 0.000 0.654 69 V HN 0.470 nan 8.190 nan 0.000 0.451 70 D N -1.303 119.128 120.400 0.052 0.000 2.117 70 D HA -0.195 4.414 4.640 -0.052 0.000 0.197 70 D C 1.895 178.215 176.300 0.033 0.000 0.987 70 D CA 1.487 55.509 54.000 0.036 0.000 0.829 70 D CB -0.291 40.535 40.800 0.043 0.000 0.961 70 D HN 0.579 nan 8.370 nan 0.000 0.460 71 Y N 1.221 121.504 120.300 -0.028 0.000 2.114 71 Y HA -0.159 4.359 4.550 -0.053 0.000 0.284 71 Y C 2.246 178.089 175.900 -0.095 0.000 1.143 71 Y CA 1.471 59.549 58.100 -0.037 0.000 1.135 71 Y CB -0.242 38.219 38.460 0.001 0.000 0.980 71 Y HN -0.097 nan 8.280 nan 0.000 0.499 72 I N 0.008 120.627 120.570 0.081 0.000 2.353 72 I HA -0.258 3.880 4.170 -0.052 0.000 0.248 72 I C 2.493 178.497 176.117 -0.188 0.000 1.119 72 I CA 1.353 62.620 61.300 -0.054 0.000 1.417 72 I CB -0.424 37.681 38.000 0.175 0.000 1.078 72 I HN 0.174 nan 8.210 nan 0.000 0.421 73 K N 1.089 121.430 120.400 -0.099 0.000 2.057 73 K HA -0.278 4.011 4.320 -0.052 0.000 0.207 73 K C 1.759 178.275 176.600 -0.140 0.000 1.049 73 K CA 2.252 58.483 56.287 -0.093 0.000 0.931 73 K CB -0.118 32.356 32.500 -0.043 0.000 0.714 73 K HN 0.244 nan 8.250 nan 0.000 0.440 74 D N -0.403 119.884 120.400 -0.189 0.000 2.097 74 D HA -0.122 4.487 4.640 -0.052 0.000 0.195 74 D C 1.634 177.764 176.300 -0.284 0.000 0.989 74 D CA 1.709 55.580 54.000 -0.215 0.000 0.827 74 D CB 0.068 40.729 40.800 -0.233 0.000 0.966 74 D HN 0.068 nan 8.370 nan 0.000 0.456 75 S N -0.868 114.544 115.700 -0.480 0.000 2.368 75 S HA -0.112 4.327 4.470 -0.052 0.000 0.225 75 S C 2.139 176.596 174.600 -0.238 0.000 1.030 75 S CA 0.907 58.793 58.200 -0.522 0.000 0.999 75 S CB -0.228 62.255 63.200 -1.196 0.000 0.844 75 S HN 0.190 nan 8.310 nan 0.000 0.459 76 V N 1.732 121.502 119.914 -0.241 0.000 2.427 76 V HA -0.153 3.936 4.120 -0.052 0.000 0.248 76 V C 2.463 178.614 176.094 0.094 0.000 1.051 76 V CA 1.915 64.246 62.300 0.052 0.000 1.048 76 V CB -1.264 30.585 31.823 0.042 0.000 0.666 76 V HN 0.500 nan 8.190 nan 0.000 0.456 77 T N 0.513 115.066 114.554 -0.001 0.000 2.708 77 T HA -0.160 4.159 4.350 -0.052 0.000 0.266 77 T C 2.122 176.812 174.700 -0.017 0.000 1.037 77 T CA 1.613 63.718 62.100 0.008 0.000 1.146 77 T CB -0.437 68.411 68.868 -0.032 0.000 0.865 77 T HN 0.571 nan 8.240 nan 0.000 0.435 78 A N 0.500 123.274 122.820 -0.077 0.000 1.917 78 A HA -0.134 4.155 4.320 -0.052 0.000 0.219 78 A C 1.980 179.448 177.584 -0.193 0.000 1.182 78 A CA 1.620 53.555 52.037 -0.169 0.000 0.633 78 A CB -0.999 17.838 19.000 -0.271 0.000 0.819 78 A HN 0.624 nan 8.150 nan 0.000 0.448 79 Y N -0.664 119.605 120.300 -0.053 0.000 2.519 79 Y HA 0.067 4.585 4.550 -0.053 0.000 0.287 79 Y C 1.684 177.510 175.900 -0.123 0.000 1.128 79 Y CA 0.996 59.039 58.100 -0.094 0.000 1.282 79 Y CB -0.002 38.459 38.460 0.001 0.000 1.027 79 Y HN 0.485 nan 8.280 nan 0.000 0.551 80 N N -1.015 117.750 118.700 0.109 0.000 2.356 80 N HA 0.216 4.924 4.740 -0.052 0.000 0.110 80 N C -1.214 174.325 175.510 0.049 0.000 1.739 80 N CA -0.022 53.075 53.050 0.079 0.000 1.227 80 N CB 0.387 39.037 38.487 0.271 0.000 1.075 80 N HN 0.082 nan 8.380 nan 0.000 0.322 81 D N -1.368 119.105 120.400 0.121 0.000 2.615 81 D HA 0.286 4.895 4.640 -0.052 0.000 0.267 81 D C -0.159 176.204 176.300 0.106 0.000 1.236 81 D CA -0.599 53.447 54.000 0.077 0.000 0.839 81 D CB 1.384 42.211 40.800 0.045 0.000 1.380 81 D HN 0.083 nan 8.370 nan 0.000 0.433 82 E N -0.098 120.136 120.200 0.057 0.000 2.077 82 E HA -0.113 4.206 4.350 -0.052 0.000 0.193 82 E C 1.811 178.460 176.600 0.081 0.000 0.989 82 E CA 0.714 57.143 56.400 0.048 0.000 0.800 82 E CB -0.072 29.636 29.700 0.013 0.000 0.746 82 E HN 0.527 nan 8.360 nan 0.000 0.452 83 L N 0.256 121.529 121.223 0.084 0.000 2.017 83 L HA -0.171 4.138 4.340 -0.052 0.000 0.208 83 L C 2.479 179.454 176.870 0.175 0.000 1.073 83 L CA 1.174 56.074 54.840 0.100 0.000 0.745 83 L CB -0.255 41.844 42.059 0.066 0.000 0.894 83 L HN 0.019 nan 8.230 nan 0.000 0.432 84 F N 0.771 120.740 119.950 0.031 0.000 2.171 84 F HA -0.177 4.318 4.527 -0.053 0.000 0.300 84 F C 2.316 178.139 175.800 0.038 0.000 1.090 84 F CA 1.240 59.258 58.000 0.030 0.000 1.293 84 F CB -0.543 38.468 39.000 0.018 0.000 1.013 84 F HN 0.157 nan 8.300 nan 0.000 0.486 85 A N -0.658 122.186 122.820 0.039 0.000 1.877 85 A HA -0.262 4.027 4.320 -0.052 0.000 0.216 85 A C 2.082 179.622 177.584 -0.073 0.000 1.186 85 A CA 1.906 53.910 52.037 -0.057 0.000 0.620 85 A CB -1.435 17.575 19.000 0.017 0.000 0.822 85 A HN 0.633 nan 8.150 nan 0.000 0.443 86 H N -0.246 118.780 119.070 -0.074 0.000 2.289 86 H HA -0.195 4.330 4.556 -0.052 0.000 0.296 86 H C 2.184 177.451 175.328 -0.103 0.000 1.091 86 H CA 2.471 58.477 56.048 -0.071 0.000 1.274 86 H CB -0.221 29.511 29.762 -0.049 0.000 1.364 86 H HN 0.592 nan 8.280 nan 0.000 0.490 87 Q N -0.655 119.096 119.800 -0.081 0.000 2.030 87 Q HA -0.189 4.120 4.340 -0.052 0.000 0.204 87 Q C 2.750 178.596 176.000 -0.255 0.000 0.986 87 Q CA 1.794 57.507 55.803 -0.150 0.000 0.843 87 Q CB -0.316 28.379 28.738 -0.072 0.000 0.904 87 Q HN 0.530 nan 8.270 nan 0.000 0.420 88 C N -0.247 118.838 119.300 -0.359 0.000 2.425 88 C HA -0.073 4.356 4.460 -0.052 0.000 0.277 88 C C 2.693 177.561 174.990 -0.203 0.000 1.280 88 C CA 0.376 59.189 59.018 -0.342 0.000 1.744 88 C CB -0.711 26.733 27.740 -0.493 0.000 1.989 88 C HN 0.340 nan 8.230 nan 0.000 0.491 89 V N 0.509 120.307 119.914 -0.194 0.000 2.453 89 V HA -0.184 3.905 4.120 -0.052 0.000 0.247 89 V C 2.486 178.508 176.094 -0.119 0.000 1.048 89 V CA 1.444 63.669 62.300 -0.126 0.000 1.049 89 V CB -0.511 31.248 31.823 -0.106 0.000 0.672 89 V HN 0.465 nan 8.190 nan 0.000 0.457 90 M N 0.016 119.479 119.600 -0.229 0.000 2.159 90 M HA -0.125 4.324 4.480 -0.052 0.000 0.263 90 M C 2.396 178.660 176.300 -0.060 0.000 1.063 90 M CA 2.076 57.266 55.300 -0.184 0.000 1.110 90 M CB -1.377 30.993 32.600 -0.383 0.000 1.374 90 M HN 0.412 nan 8.290 nan 0.000 0.411 91 A N 0.512 123.276 122.820 -0.093 0.000 1.902 91 A HA -0.134 4.154 4.320 -0.052 0.000 0.217 91 A C 2.249 179.832 177.584 -0.002 0.000 1.181 91 A CA 1.322 53.331 52.037 -0.046 0.000 0.623 91 A CB -0.791 18.161 19.000 -0.081 0.000 0.818 91 A HN 0.436 nan 8.150 nan 0.000 0.443 92 I N -0.347 120.214 120.570 -0.014 0.000 2.127 92 I HA -0.306 3.833 4.170 -0.052 0.000 0.241 92 I C 2.458 178.603 176.117 0.047 0.000 1.075 92 I CA 1.413 62.721 61.300 0.013 0.000 1.334 92 I CB -0.435 37.570 38.000 0.008 0.000 1.040 92 I HN 0.303 nan 8.210 nan 0.000 0.405 93 L N 0.356 121.620 121.223 0.070 0.000 2.013 93 L HA -0.288 4.020 4.340 -0.052 0.000 0.212 93 L C 2.679 179.607 176.870 0.097 0.000 1.073 93 L CA 1.817 56.706 54.840 0.081 0.000 0.753 93 L CB -0.689 41.462 42.059 0.154 0.000 0.890 93 L HN 0.358 nan 8.230 nan 0.000 0.432 94 E N 0.191 120.536 120.200 0.242 0.000 2.118 94 E HA -0.238 4.081 4.350 -0.052 0.000 0.195 94 E C 1.812 178.470 176.600 0.097 0.000 0.992 94 E CA 1.112 57.644 56.400 0.220 0.000 0.804 94 E CB 0.196 30.023 29.700 0.212 0.000 0.741 94 E HN 0.294 nan 8.360 nan 0.000 0.458 95 K N 0.261 120.705 120.400 0.072 0.000 2.426 95 K HA 0.044 4.333 4.320 -0.052 0.000 0.193 95 K C 2.059 178.695 176.600 0.059 0.000 1.028 95 K CA 0.068 56.385 56.287 0.052 0.000 1.047 95 K CB 0.155 32.678 32.500 0.038 0.000 0.821 95 K HN 0.293 nan 8.250 nan 0.000 0.513 96 L N 0.834 122.103 121.223 0.077 0.000 2.083 96 L HA -0.135 4.173 4.340 -0.052 0.000 0.209 96 L C -0.738 176.214 176.870 0.137 0.000 1.083 96 L CA 1.359 56.291 54.840 0.154 0.000 0.752 96 L CB -1.438 40.699 42.059 0.129 0.000 0.899 96 L HN 0.037 nan 8.230 nan 0.000 0.433 97 P HA -0.137 nan 4.420 nan 0.000 0.217 97 P C 1.865 179.154 177.300 -0.019 0.000 1.150 97 P CA 1.707 64.820 63.100 0.023 0.000 0.832 97 P CB -0.000 31.703 31.700 0.006 0.000 0.787 98 S N -0.821 114.872 115.700 -0.012 0.000 2.383 98 S HA -0.123 4.316 4.470 -0.052 0.000 0.227 98 S C 1.974 176.528 174.600 -0.076 0.000 1.026 98 S CA 1.049 59.229 58.200 -0.034 0.000 0.981 98 S CB -1.678 61.516 63.200 -0.010 0.000 0.818 98 S HN 0.053 nan 8.310 nan 0.000 0.472 99 I N 1.890 122.416 120.570 -0.074 0.000 2.226 99 I HA -0.159 3.980 4.170 -0.052 0.000 0.245 99 I C 2.708 178.601 176.117 -0.373 0.000 1.100 99 I CA 1.546 62.749 61.300 -0.161 0.000 1.374 99 I CB -0.326 37.628 38.000 -0.077 0.000 1.057 99 I HN 0.288 nan 8.210 nan 0.000 0.413 100 K N 1.616 121.768 120.400 -0.414 0.000 2.032 100 K HA -0.184 4.104 4.320 -0.052 0.000 0.209 100 K C 2.150 178.552 176.600 -0.330 0.000 1.048 100 K CA 1.669 57.627 56.287 -0.549 0.000 0.927 100 K CB -0.193 32.150 32.500 -0.262 0.000 0.712 100 K HN 0.159 nan 8.250 nan 0.000 0.441 101 R N -0.537 119.833 120.500 -0.216 0.000 2.081 101 R HA -0.067 4.241 4.340 -0.052 0.000 0.235 101 R C 2.301 178.495 176.300 -0.177 0.000 1.131 101 R CA 1.877 57.869 56.100 -0.180 0.000 0.960 101 R CB -0.602 29.626 30.300 -0.120 0.000 0.856 101 R HN 0.289 nan 8.270 nan 0.000 0.436 102 T N 1.716 116.171 114.554 -0.164 0.000 2.777 102 T HA -0.065 4.254 4.350 -0.052 0.000 0.266 102 T C 1.908 176.531 174.700 -0.128 0.000 1.040 102 T CA 0.976 62.986 62.100 -0.150 0.000 1.141 102 T CB -0.149 68.653 68.868 -0.109 0.000 0.868 102 T HN 0.123 nan 8.240 nan 0.000 0.444 103 L N 0.474 121.629 121.223 -0.112 0.000 2.131 103 L HA -0.108 4.201 4.340 -0.052 0.000 0.210 103 L C 2.635 179.615 176.870 0.182 0.000 1.092 103 L CA 1.295 56.184 54.840 0.082 0.000 0.759 103 L CB -0.482 41.598 42.059 0.036 0.000 0.903 103 L HN 0.228 nan 8.230 nan 0.000 0.435 104 K N -0.298 120.111 120.400 0.015 0.000 2.057 104 K HA -0.180 4.109 4.320 -0.052 0.000 0.207 104 K C 2.211 178.789 176.600 -0.038 0.000 1.049 104 K CA 1.996 58.275 56.287 -0.014 0.000 0.931 104 K CB -0.366 31.920 32.500 -0.357 0.000 0.714 104 K HN 0.487 nan 8.250 nan 0.000 0.440 105 T N -0.173 114.246 114.554 -0.224 0.000 2.788 105 T HA -0.151 4.168 4.350 -0.052 0.000 0.268 105 T C 1.443 175.859 174.700 -0.474 0.000 1.044 105 T CA 1.444 63.202 62.100 -0.571 0.000 1.139 105 T CB -0.247 67.953 68.868 -1.112 0.000 0.867 105 T HN 0.045 nan 8.240 nan 0.000 0.454 106 D N 1.471 121.743 120.400 -0.214 0.000 2.117 106 D HA 0.012 4.620 4.640 -0.052 0.000 0.197 106 D C 2.193 178.420 176.300 -0.121 0.000 0.987 106 D CA 0.833 54.795 54.000 -0.063 0.000 0.829 106 D CB -0.335 40.584 40.800 0.198 0.000 0.961 106 D HN 0.387 nan 8.370 nan 0.000 0.460 107 L N 0.518 121.636 121.223 -0.175 0.000 2.056 107 L HA -0.122 4.186 4.340 -0.052 0.000 0.207 107 L C 2.579 179.265 176.870 -0.307 0.000 1.078 107 L CA 0.614 55.201 54.840 -0.422 0.000 0.749 107 L CB -0.313 41.466 42.059 -0.467 0.000 0.901 107 L HN -0.010 nan 8.230 nan 0.000 0.433 108 I N 0.046 120.523 120.570 -0.155 0.000 2.151 108 I HA -0.363 3.775 4.170 -0.052 0.000 0.243 108 I C 2.770 178.867 176.117 -0.033 0.000 1.080 108 I CA 1.527 62.798 61.300 -0.047 0.000 1.339 108 I CB -0.472 37.579 38.000 0.085 0.000 1.039 108 I HN 0.239 nan 8.210 nan 0.000 0.409 109 A N 0.402 123.108 122.820 -0.190 0.000 1.930 109 A HA -0.077 4.212 4.320 -0.052 0.000 0.217 109 A C 2.531 179.902 177.584 -0.354 0.000 1.175 109 A CA 1.602 53.496 52.037 -0.237 0.000 0.627 109 A CB -0.783 17.918 19.000 -0.499 0.000 0.815 109 A HN 0.436 nan 8.150 nan 0.000 0.443 110 A N -1.192 121.245 122.820 -0.638 0.000 1.865 110 A HA -0.160 4.129 4.320 -0.052 0.000 0.217 110 A C 2.171 179.210 177.584 -0.908 0.000 1.191 110 A CA 1.725 52.909 52.037 -1.422 0.000 0.623 110 A CB -0.969 17.469 19.000 -0.937 0.000 0.826 110 A HN 0.720 nan 8.150 nan 0.000 0.444 111 Y N 0.540 120.485 120.300 -0.592 0.000 2.181 111 Y HA -0.117 4.401 4.550 -0.053 0.000 0.288 111 Y C 2.646 178.407 175.900 -0.231 0.000 1.146 111 Y CA 1.516 59.380 58.100 -0.394 0.000 1.164 111 Y CB -0.409 37.850 38.460 -0.336 0.000 0.982 111 Y HN 0.310 nan 8.280 nan 0.000 0.515 112 A N -0.412 122.410 122.820 0.003 0.000 1.972 112 A HA -0.056 4.233 4.320 -0.052 0.000 0.219 112 A C 2.248 179.838 177.584 0.009 0.000 1.169 112 A CA 1.561 53.649 52.037 0.084 0.000 0.635 112 A CB -1.376 17.808 19.000 0.306 0.000 0.810 112 A HN 0.564 nan 8.150 nan 0.000 0.446 113 G N -1.611 107.160 108.800 -0.049 0.000 3.088 113 G HA2 0.274 4.203 3.960 -0.052 0.000 0.217 113 G HA3 0.274 4.203 3.960 -0.052 0.000 0.217 113 G C -0.258 174.731 174.900 0.148 0.000 1.159 113 G CA 0.652 45.821 45.100 0.116 0.000 0.760 113 G HN 0.381 nan 8.290 nan 0.000 0.550 114 D N -0.429 119.936 120.400 -0.058 0.000 2.421 114 D HA 0.376 4.985 4.640 -0.052 0.000 0.254 114 D C -1.763 174.476 176.300 -0.103 0.000 1.238 114 D CA -2.014 52.004 54.000 0.030 0.000 0.919 114 D CB 2.087 42.965 40.800 0.130 0.000 1.152 114 D HN -0.148 nan 8.370 nan 0.000 0.552 115 P HA -0.025 nan 4.420 nan 0.000 0.221 115 P C 0.802 178.067 177.300 -0.059 0.000 1.145 115 P CA 0.723 63.781 63.100 -0.070 0.000 0.795 115 P CB 0.347 32.043 31.700 -0.007 0.000 0.775 116 A N -0.892 121.929 122.820 0.001 0.000 2.208 116 A HA 0.382 4.671 4.320 -0.052 0.000 0.209 116 A C 1.233 178.843 177.584 0.044 0.000 1.161 116 A CA 0.267 52.325 52.037 0.035 0.000 0.782 116 A CB -0.738 18.308 19.000 0.075 0.000 0.816 116 A HN 0.209 nan 8.150 nan 0.000 0.477 117 A N 1.069 123.869 122.820 -0.033 0.000 2.354 117 A HA 0.548 4.836 4.320 -0.052 0.000 0.281 117 A C -0.981 176.558 177.584 -0.075 0.000 1.174 117 A CA -1.159 50.836 52.037 -0.071 0.000 0.828 117 A CB 0.356 19.200 19.000 -0.260 0.000 1.099 117 A HN 0.243 nan 8.150 nan 0.000 0.516 118 P HA 0.183 nan 4.420 nan 0.000 0.230 118 P C 0.626 178.026 177.300 0.166 0.000 1.168 118 P CA 1.197 64.345 63.100 0.080 0.000 0.793 118 P CB 0.556 32.285 31.700 0.049 0.000 0.851 119 G N -1.056 107.806 108.800 0.103 0.000 2.466 119 G HA2 0.273 4.202 3.960 -0.052 0.000 0.291 119 G HA3 0.273 4.202 3.960 -0.052 0.000 0.291 119 G C 0.148 174.908 174.900 -0.232 0.000 1.460 119 G CA -0.665 44.399 45.100 -0.060 0.000 0.791 119 G HN -0.055 nan 8.290 nan 0.000 0.505 120 L N 0.870 121.835 121.223 -0.431 0.000 2.131 120 L HA -0.113 4.196 4.340 -0.052 0.000 0.210 120 L C 3.237 179.720 176.870 -0.645 0.000 1.092 120 L CA 2.040 56.532 54.840 -0.580 0.000 0.759 120 L CB -0.519 41.106 42.059 -0.723 0.000 0.903 120 L HN 0.718 nan 8.230 nan 0.000 0.435 121 S N 0.503 115.905 115.700 -0.495 0.000 2.387 121 S HA -0.246 4.193 4.470 -0.052 0.000 0.230 121 S C 1.922 176.213 174.600 -0.515 0.000 1.035 121 S CA 1.350 59.201 58.200 -0.582 0.000 1.014 121 S CB -0.670 62.534 63.200 0.006 0.000 0.836 121 S HN 0.330 nan 8.310 nan 0.000 0.466 122 L N 1.206 122.227 121.223 -0.335 0.000 2.156 122 L HA 0.281 4.590 4.340 -0.052 0.000 0.208 122 L C 2.179 178.872 176.870 -0.295 0.000 1.095 122 L CA 1.200 55.912 54.840 -0.213 0.000 0.770 122 L CB -0.483 41.530 42.059 -0.076 0.000 0.914 122 L HN 0.372 nan 8.230 nan 0.000 0.439 123 I N -0.993 119.206 120.570 -0.619 0.000 2.163 123 I HA -0.307 3.832 4.170 -0.052 0.000 0.240 123 I C 2.350 178.178 176.117 -0.481 0.000 1.081 123 I CA 1.463 62.271 61.300 -0.819 0.000 1.353 123 I CB -0.340 37.028 38.000 -1.053 0.000 1.054 123 I HN 0.156 nan 8.210 nan 0.000 0.407 124 I N 0.421 120.568 120.570 -0.705 0.000 2.151 124 I HA -0.313 3.826 4.170 -0.052 0.000 0.243 124 I C 2.763 178.840 176.117 -0.067 0.000 1.080 124 I CA 1.391 62.357 61.300 -0.556 0.000 1.339 124 I CB -0.451 36.893 38.000 -1.093 0.000 1.039 124 I HN 0.199 nan 8.210 nan 0.000 0.409 125 R N 0.310 120.678 120.500 -0.221 0.000 2.092 125 R HA -0.097 4.211 4.340 -0.052 0.000 0.231 125 R C 1.853 178.276 176.300 0.204 0.000 1.119 125 R CA 1.788 57.868 56.100 -0.034 0.000 0.970 125 R CB -0.461 29.699 30.300 -0.233 0.000 0.864 125 R HN 0.630 nan 8.270 nan 0.000 0.440 126 C N -4.628 114.784 119.300 0.187 0.000 4.095 126 C HA 0.383 4.811 4.460 -0.052 0.000 0.327 126 C C 0.465 175.632 174.990 0.295 0.000 1.811 126 C CA -1.126 58.036 59.018 0.240 0.000 1.785 126 C CB -1.114 26.732 27.740 0.176 0.000 3.120 126 C HN 0.161 nan 8.230 nan 0.000 0.621 127 Y N 3.353 123.703 120.300 0.084 0.000 2.465 127 Y HA 0.260 4.783 4.550 -0.045 0.000 0.331 127 Y C -0.701 175.287 175.900 0.146 0.000 1.102 127 Y CA -1.458 56.697 58.100 0.092 0.000 1.358 127 Y CB 1.132 39.642 38.460 0.082 0.000 1.213 127 Y HN 0.257 nan 8.280 nan 0.000 0.525 128 P HA -0.112 nan 4.420 nan 0.000 0.218 128 P C 1.496 178.880 177.300 0.140 0.000 1.152 128 P CA 1.521 64.691 63.100 0.117 0.000 0.826 128 P CB 0.195 31.892 31.700 -0.006 0.000 0.790 129 G N -0.222 108.645 108.800 0.110 0.000 2.469 129 G HA2 -0.297 3.631 3.960 -0.052 0.000 0.219 129 G HA3 -0.297 3.631 3.960 -0.052 0.000 0.219 129 G C 1.391 176.410 174.900 0.198 0.000 1.150 129 G CA 0.432 45.585 45.100 0.088 0.000 0.763 129 G HN 0.182 nan 8.290 nan 0.000 0.561 130 F N 1.238 121.277 119.950 0.148 0.000 2.163 130 F HA 0.021 4.515 4.527 -0.054 0.000 0.297 130 F C 2.868 178.745 175.800 0.129 0.000 1.094 130 F CA 1.333 59.404 58.000 0.118 0.000 1.290 130 F CB -0.075 38.962 39.000 0.061 0.000 1.017 130 F HN 0.070 nan 8.300 nan 0.000 0.483 131 Q N 0.695 120.570 119.800 0.126 0.000 2.096 131 Q HA -0.183 4.126 4.340 -0.052 0.000 0.204 131 Q C 2.511 178.540 176.000 0.048 0.000 0.982 131 Q CA 1.624 57.458 55.803 0.051 0.000 0.850 131 Q CB -1.422 27.445 28.738 0.215 0.000 0.901 131 Q HN 0.513 nan 8.270 nan 0.000 0.422 132 A N 0.546 123.437 122.820 0.119 0.000 1.902 132 A HA -0.113 4.176 4.320 -0.052 0.000 0.217 132 A C 2.479 180.139 177.584 0.127 0.000 1.181 132 A CA 1.590 53.715 52.037 0.146 0.000 0.623 132 A CB -0.655 18.424 19.000 0.130 0.000 0.818 132 A HN 0.213 nan 8.150 nan 0.000 0.443 133 V N 0.301 120.260 119.914 0.076 0.000 2.427 133 V HA -0.245 3.844 4.120 -0.052 0.000 0.248 133 V C 2.387 178.499 176.094 0.029 0.000 1.051 133 V CA 1.769 64.144 62.300 0.125 0.000 1.048 133 V CB -0.708 31.211 31.823 0.160 0.000 0.666 133 V HN 0.560 nan 8.190 nan 0.000 0.456 134 I N -0.209 120.254 120.570 -0.178 0.000 2.163 134 I HA -0.240 3.899 4.170 -0.052 0.000 0.243 134 I C 2.333 178.467 176.117 0.027 0.000 1.085 134 I CA 1.541 62.765 61.300 -0.127 0.000 1.347 134 I CB -0.410 37.484 38.000 -0.177 0.000 1.044 134 I HN 0.164 nan 8.210 nan 0.000 0.408 135 V N -0.042 119.902 119.914 0.051 0.000 2.488 135 V HA -0.275 3.814 4.120 -0.052 0.000 0.246 135 V C 2.248 178.376 176.094 0.057 0.000 1.046 135 V CA 1.570 63.919 62.300 0.083 0.000 1.053 135 V CB -0.833 31.091 31.823 0.169 0.000 0.679 135 V HN 0.423 nan 8.190 nan 0.000 0.458 136 Y N 2.010 122.319 120.300 0.014 0.000 2.114 136 Y HA -0.302 4.215 4.550 -0.055 0.000 0.282 136 Y C 2.657 178.564 175.900 0.011 0.000 1.165 136 Y CA 1.915 60.011 58.100 -0.008 0.000 1.148 136 Y CB -0.354 38.087 38.460 -0.031 0.000 0.972 136 Y HN 0.092 nan 8.280 nan 0.000 0.504 137 R N -0.540 119.761 120.500 -0.331 0.000 2.152 137 R HA -0.131 4.178 4.340 -0.052 0.000 0.232 137 R C 1.982 178.143 176.300 -0.232 0.000 1.117 137 R CA 1.601 57.471 56.100 -0.385 0.000 0.981 137 R CB -0.387 29.851 30.300 -0.103 0.000 0.870 137 R HN 0.387 nan 8.270 nan 0.000 0.451 138 I N 0.435 120.936 120.570 -0.115 0.000 2.339 138 I HA -0.099 4.040 4.170 -0.052 0.000 0.245 138 I C 2.463 178.533 176.117 -0.079 0.000 1.096 138 I CA 1.108 62.383 61.300 -0.040 0.000 1.408 138 I CB -0.584 37.435 38.000 0.032 0.000 1.092 138 I HN 0.050 nan 8.210 nan 0.000 0.423 139 A N -0.345 122.408 122.820 -0.112 0.000 1.948 139 A HA -0.347 3.941 4.320 -0.052 0.000 0.220 139 A C 2.295 179.824 177.584 -0.092 0.000 1.177 139 A CA 2.396 54.365 52.037 -0.114 0.000 0.636 139 A CB -1.166 17.762 19.000 -0.119 0.000 0.815 139 A HN 0.588 nan 8.150 nan 0.000 0.449 140 H N -0.579 118.294 119.070 -0.327 0.000 2.423 140 H HA -0.025 4.499 4.556 -0.053 0.000 0.297 140 H C 1.784 177.070 175.328 -0.070 0.000 1.075 140 H CA 1.652 57.550 56.048 -0.250 0.000 1.342 140 H CB -0.133 29.308 29.762 -0.535 0.000 1.395 140 H HN 0.158 nan 8.280 nan 0.000 0.530 141 V N 0.460 120.299 119.914 -0.125 0.000 2.358 141 V HA -0.237 3.852 4.120 -0.052 0.000 0.246 141 V C 2.644 178.680 176.094 -0.096 0.000 1.047 141 V CA 1.639 63.872 62.300 -0.111 0.000 1.035 141 V CB -0.628 31.166 31.823 -0.050 0.000 0.658 141 V HN 0.408 nan 8.190 nan 0.000 0.452 142 L N -1.175 120.013 121.223 -0.058 0.000 2.013 142 L HA -0.274 4.034 4.340 -0.052 0.000 0.212 142 L C 2.492 179.357 176.870 -0.008 0.000 1.073 142 L CA 2.377 57.198 54.840 -0.032 0.000 0.753 142 L CB -0.694 41.373 42.059 0.013 0.000 0.890 142 L HN 0.399 nan 8.230 nan 0.000 0.432 143 Y N 0.916 121.145 120.300 -0.118 0.000 2.181 143 Y HA -0.264 4.256 4.550 -0.051 0.000 0.288 143 Y C 2.516 178.349 175.900 -0.110 0.000 1.146 143 Y CA 1.748 59.798 58.100 -0.084 0.000 1.164 143 Y CB -0.038 38.379 38.460 -0.072 0.000 0.982 143 Y HN 0.194 nan 8.280 nan 0.000 0.515 144 E N -1.226 118.932 120.200 -0.070 0.000 2.204 144 E HA -0.217 4.102 4.350 -0.052 0.000 0.195 144 E C 1.941 178.501 176.600 -0.068 0.000 0.990 144 E CA 1.123 57.466 56.400 -0.096 0.000 0.821 144 E CB -0.284 29.312 29.700 -0.173 0.000 0.750 144 E HN 0.463 nan 8.360 nan 0.000 0.477 145 C N -0.053 119.204 119.300 -0.072 0.000 2.522 145 C HA 0.169 4.598 4.460 -0.052 0.000 0.271 145 C C 1.717 176.764 174.990 0.095 0.000 1.425 145 C CA 0.484 59.472 59.018 -0.049 0.000 1.751 145 C CB -0.993 26.637 27.740 -0.184 0.000 1.775 145 C HN 0.702 nan 8.230 nan 0.000 0.557 146 G N 0.503 109.327 108.800 0.040 0.000 2.159 146 G HA2 -0.171 3.758 3.960 -0.052 0.000 0.227 146 G HA3 -0.171 3.758 3.960 -0.052 0.000 0.227 146 G C -0.141 174.857 174.900 0.163 0.000 0.986 146 G CA 0.075 45.215 45.100 0.066 0.000 0.651 146 G HN 0.494 nan 8.290 nan 0.000 0.523 147 E N 0.176 120.492 120.200 0.194 0.000 2.301 147 E HA 0.526 4.845 4.350 -0.052 0.000 0.275 147 E C 0.883 177.530 176.600 0.078 0.000 1.030 147 E CA -0.585 55.989 56.400 0.291 0.000 0.852 147 E CB 0.524 30.390 29.700 0.277 0.000 1.060 147 E HN 0.226 nan 8.360 nan 0.000 0.401 148 R N 2.869 123.457 120.500 0.146 0.000 2.541 148 R HA 0.110 4.418 4.340 -0.052 0.000 0.332 148 R C 0.581 176.797 176.300 -0.139 0.000 0.951 148 R CA 0.077 56.185 56.100 0.013 0.000 1.136 148 R CB 0.275 30.550 30.300 -0.041 0.000 1.449 148 R HN 0.549 nan 8.270 nan 0.000 0.531 149 Y N -1.367 118.884 120.300 -0.082 0.000 2.624 149 Y HA 0.000 4.519 4.550 -0.052 0.000 0.260 149 Y C 2.091 177.705 175.900 -0.475 0.000 1.090 149 Y CA 0.241 58.161 58.100 -0.301 0.000 1.347 149 Y CB -0.465 37.743 38.460 -0.419 0.000 1.349 149 Y HN -0.118 nan 8.280 nan 0.000 0.502 150 Y N 1.472 121.527 120.300 -0.407 0.000 2.207 150 Y HA -0.315 4.205 4.550 -0.050 0.000 0.287 150 Y C 2.601 178.434 175.900 -0.110 0.000 1.156 150 Y CA 1.188 59.109 58.100 -0.299 0.000 1.182 150 Y CB -0.819 37.613 38.460 -0.046 0.000 0.979 150 Y HN 0.402 nan 8.280 nan 0.000 0.521 151 C N 0.231 119.368 119.300 -0.272 0.000 2.422 151 C HA -0.075 4.353 4.460 -0.052 0.000 0.279 151 C C 2.616 177.427 174.990 -0.298 0.000 1.305 151 C CA 1.115 59.952 59.018 -0.302 0.000 1.757 151 C CB -1.548 26.145 27.740 -0.079 0.000 1.962 151 C HN 0.524 nan 8.230 nan 0.000 0.499 152 R N 1.815 122.155 120.500 -0.266 0.000 2.073 152 R HA -0.056 4.253 4.340 -0.052 0.000 0.229 152 R C 2.232 178.400 176.300 -0.221 0.000 1.120 152 R CA 2.041 57.976 56.100 -0.276 0.000 0.967 152 R CB -0.966 29.181 30.300 -0.255 0.000 0.862 152 R HN 0.754 nan 8.270 nan 0.000 0.436 153 E N -0.305 119.764 120.200 -0.219 0.000 2.077 153 E HA -0.244 4.075 4.350 -0.052 0.000 0.193 153 E C 1.924 178.419 176.600 -0.175 0.000 0.989 153 E CA 1.573 57.900 56.400 -0.122 0.000 0.800 153 E CB -0.147 29.560 29.700 0.013 0.000 0.746 153 E HN 0.402 nan 8.360 nan 0.000 0.452 154 M N -0.232 119.156 119.600 -0.355 0.000 2.108 154 M HA -0.199 4.250 4.480 -0.052 0.000 0.261 154 M C 1.751 177.938 176.300 -0.188 0.000 1.066 154 M CA 1.396 56.524 55.300 -0.286 0.000 1.107 154 M CB 0.059 32.408 32.600 -0.419 0.000 1.356 154 M HN 0.221 nan 8.290 nan 0.000 0.406 155 M N -0.206 119.289 119.600 -0.175 0.000 2.319 155 M HA -0.089 4.360 4.480 -0.052 0.000 0.265 155 M C 1.711 177.957 176.300 -0.090 0.000 1.068 155 M CA 1.188 56.421 55.300 -0.111 0.000 1.118 155 M CB -1.354 31.171 32.600 -0.125 0.000 1.395 155 M HN 0.193 nan 8.290 nan 0.000 0.435 156 E N 0.118 120.262 120.200 -0.093 0.000 2.150 156 E HA -0.057 4.262 4.350 -0.052 0.000 0.193 156 E C 2.169 178.709 176.600 -0.100 0.000 0.985 156 E CA 0.811 57.204 56.400 -0.013 0.000 0.814 156 E CB -0.241 29.458 29.700 -0.001 0.000 0.752 156 E HN 0.384 nan 8.360 nan 0.000 0.466 157 S N 0.539 116.066 115.700 -0.287 0.000 2.359 157 S HA -0.124 4.314 4.470 -0.052 0.000 0.224 157 S C 2.250 176.458 174.600 -0.652 0.000 1.035 157 S CA 1.157 58.962 58.200 -0.660 0.000 1.018 157 S CB -0.249 62.219 63.200 -1.221 0.000 0.876 157 S HN 0.070 nan 8.310 nan 0.000 0.448 158 V N 1.567 121.260 119.914 -0.369 0.000 2.287 158 V HA -0.224 3.864 4.120 -0.052 0.000 0.248 158 V C 2.345 178.528 176.094 0.148 0.000 1.053 158 V CA 2.142 64.483 62.300 0.068 0.000 1.027 158 V CB -0.864 31.044 31.823 0.141 0.000 0.646 158 V HN 0.497 nan 8.190 nan 0.000 0.447 159 H N 0.719 119.769 119.070 -0.033 0.000 2.319 159 H HA -0.137 4.403 4.556 -0.027 0.000 0.299 159 H C 2.494 177.821 175.328 -0.002 0.000 1.092 159 H CA 2.005 58.044 56.048 -0.016 0.000 1.302 159 H CB -0.354 29.384 29.762 -0.040 0.000 1.373 159 H HN 0.395 nan 8.280 nan 0.000 0.497 160 S N -0.739 114.980 115.700 0.031 0.000 2.368 160 S HA -0.150 4.289 4.470 -0.052 0.000 0.224 160 S C 1.967 176.614 174.600 0.079 0.000 1.029 160 S CA 1.091 59.279 58.200 -0.020 0.000 0.988 160 S CB -0.487 62.694 63.200 -0.032 0.000 0.838 160 S HN 0.542 nan 8.310 nan 0.000 0.462 161 Y N 2.497 122.807 120.300 0.016 0.000 2.293 161 Y HA -0.113 4.427 4.550 -0.017 0.000 0.291 161 Y C 2.513 178.474 175.900 0.102 0.000 1.137 161 Y CA 1.649 59.813 58.100 0.108 0.000 1.202 161 Y CB -0.207 38.422 38.460 0.281 0.000 0.990 161 Y HN 0.413 nan 8.280 nan 0.000 0.537 162 T N -6.084 108.512 114.554 0.070 0.000 2.986 162 T HA 0.218 4.536 4.350 -0.052 0.000 0.264 162 T C 0.818 175.532 174.700 0.024 0.000 0.964 162 T CA 0.428 62.523 62.100 -0.008 0.000 0.895 162 T CB -0.285 68.642 68.868 0.098 0.000 1.163 162 T HN 0.088 nan 8.240 nan 0.000 0.517 163 S N 0.483 116.231 115.700 0.080 0.000 3.382 163 S HA -0.125 4.314 4.470 -0.052 0.000 0.293 163 S C 0.047 174.747 174.600 0.167 0.000 1.262 163 S CA 0.674 58.945 58.200 0.119 0.000 0.969 163 S CB -2.229 60.990 63.200 0.032 0.000 1.136 163 S HN 0.775 nan 8.310 nan 0.000 0.635 164 I N 1.674 122.331 120.570 0.144 0.000 2.354 164 I HA 0.398 4.537 4.170 -0.052 0.000 0.292 164 I C -0.177 175.918 176.117 -0.037 0.000 0.989 164 I CA -0.411 60.918 61.300 0.048 0.000 1.188 164 I CB 1.365 39.384 38.000 0.031 0.000 1.342 164 I HN -0.046 nan 8.210 nan 0.000 0.457 165 D N 8.275 128.561 120.400 -0.191 0.000 2.462 165 D HA 0.432 5.041 4.640 -0.052 0.000 0.249 165 D C -0.777 175.368 176.300 -0.259 0.000 1.117 165 D CA -0.216 53.496 54.000 -0.480 0.000 0.900 165 D CB 0.645 41.077 40.800 -0.614 0.000 1.039 165 D HN 0.295 nan 8.370 nan 0.000 0.516 166 I N 3.017 123.475 120.570 -0.187 0.000 2.355 166 I HA 0.196 4.335 4.170 -0.052 0.000 0.288 166 I C 0.198 176.260 176.117 -0.093 0.000 0.999 166 I CA -1.028 60.190 61.300 -0.137 0.000 1.163 166 I CB 1.399 39.316 38.000 -0.138 0.000 1.316 166 I HN 0.298 nan 8.210 nan 0.000 0.454 167 H N 8.753 127.726 119.070 -0.162 0.000 2.848 167 H HA 0.130 4.655 4.556 -0.052 0.000 0.341 167 H C -1.513 173.770 175.328 -0.075 0.000 1.060 167 H CA -0.832 55.136 56.048 -0.133 0.000 1.444 167 H CB 1.230 30.885 29.762 -0.178 0.000 1.446 167 H HN 0.328 nan 8.280 nan 0.000 0.583 168 P HA -0.109 nan 4.420 nan 0.000 0.222 168 P C 1.189 178.454 177.300 -0.058 0.000 1.147 168 P CA 1.504 64.571 63.100 -0.055 0.000 0.790 168 P CB 0.083 31.721 31.700 -0.104 0.000 0.780 169 G N 0.257 108.819 108.800 -0.398 0.000 2.484 169 G HA2 0.053 3.982 3.960 -0.052 0.000 0.218 169 G HA3 0.053 3.982 3.960 -0.052 0.000 0.218 169 G C 0.785 175.578 174.900 -0.178 0.000 1.130 169 G CA 0.386 44.894 45.100 -0.987 0.000 0.784 169 G HN 0.481 nan 8.290 nan 0.000 0.543 170 A N 0.223 123.010 122.820 -0.056 0.000 2.587 170 A HA 0.416 4.704 4.320 -0.052 0.000 0.233 170 A C 0.731 178.205 177.584 -0.184 0.000 1.049 170 A CA 0.787 52.755 52.037 -0.114 0.000 0.754 170 A CB 0.174 19.040 19.000 -0.222 0.000 0.977 170 A HN 0.544 nan 8.150 nan 0.000 0.509 171 S N 2.027 117.597 115.700 -0.217 0.000 2.474 171 S HA 0.639 5.077 4.470 -0.052 0.000 0.321 171 S C -0.629 173.795 174.600 -0.293 0.000 1.080 171 S CA -0.612 57.422 58.200 -0.277 0.000 1.106 171 S CB -0.309 62.844 63.200 -0.079 0.000 0.984 171 S HN 0.492 nan 8.310 nan 0.000 0.464 172 I N 4.572 124.944 120.570 -0.329 0.000 2.466 172 I HA 0.414 4.552 4.170 -0.052 0.000 0.289 172 I C 0.174 176.128 176.117 -0.270 0.000 1.026 172 I CA -0.869 60.165 61.300 -0.444 0.000 1.078 172 I CB 2.118 39.579 38.000 -0.897 0.000 1.249 172 I HN 0.461 nan 8.210 nan 0.000 0.429 173 K N 2.609 122.880 120.400 -0.215 0.000 2.273 173 K HA 0.452 4.741 4.320 -0.052 0.000 0.240 173 K C 0.694 177.235 176.600 -0.099 0.000 1.056 173 K CA -0.384 55.835 56.287 -0.112 0.000 0.910 173 K CB 0.559 33.020 32.500 -0.065 0.000 1.196 173 K HN 0.773 nan 8.250 nan 0.000 0.509 174 G N -0.867 107.893 108.800 -0.066 0.000 2.611 174 G HA2 0.016 3.944 3.960 -0.052 0.000 0.273 174 G HA3 0.016 3.944 3.960 -0.052 0.000 0.273 174 G C -0.499 174.315 174.900 -0.143 0.000 1.305 174 G CA -0.209 44.822 45.100 -0.114 0.000 1.010 174 G HN 0.890 nan 8.290 nan 0.000 0.509 175 H N -2.168 116.695 119.070 -0.344 0.000 2.626 175 H HA -0.187 4.338 4.556 -0.052 0.000 0.317 175 H C -0.458 174.626 175.328 -0.405 0.000 1.140 175 H CA 1.077 56.701 56.048 -0.707 0.000 1.134 175 H CB -1.211 27.530 29.762 -1.700 0.000 1.486 175 H HN 0.290 nan 8.280 nan 0.000 0.417 176 F N 1.058 120.884 119.950 -0.207 0.000 2.404 176 F HA 0.489 4.983 4.527 -0.055 0.000 0.339 176 F C -0.661 175.182 175.800 0.072 0.000 1.105 176 F CA -1.429 56.525 58.000 -0.077 0.000 1.087 176 F CB 0.888 39.839 39.000 -0.082 0.000 1.143 176 F HN 0.044 nan 8.300 nan 0.000 0.491 177 F N 7.572 127.082 119.950 -0.734 0.000 2.585 177 F HA 0.557 5.054 4.527 -0.050 0.000 0.319 177 F C -1.713 173.614 175.800 -0.788 0.000 1.165 177 F CA -1.707 55.934 58.000 -0.599 0.000 0.949 177 F CB 1.064 39.891 39.000 -0.288 0.000 1.218 177 F HN 0.312 nan 8.300 nan 0.000 0.453 178 I N 5.367 125.394 120.570 -0.904 0.000 2.330 178 I HA 0.244 4.383 4.170 -0.052 0.000 0.289 178 I C -0.711 174.739 176.117 -1.112 0.000 1.001 178 I CA -0.538 60.224 61.300 -0.897 0.000 1.193 178 I CB 1.205 38.911 38.000 -0.490 0.000 1.345 178 I HN 0.425 nan 8.210 nan 0.000 0.461 179 D N 5.917 125.489 120.400 -1.380 0.000 2.198 179 D HA 0.265 4.873 4.640 -0.052 0.000 0.245 179 D C 0.688 176.717 176.300 -0.452 0.000 1.079 179 D CA 0.533 53.894 54.000 -1.065 0.000 0.854 179 D CB 0.606 40.767 40.800 -1.065 0.000 1.148 179 D HN 0.579 nan 8.370 nan 0.000 0.456 180 H N 2.971 121.892 119.070 -0.248 0.000 4.783 180 H HA -0.290 4.231 4.556 -0.059 0.000 0.059 180 H C 1.355 176.602 175.328 -0.134 0.000 0.608 180 H CA 1.845 57.804 56.048 -0.147 0.000 0.928 180 H CB -1.453 28.273 29.762 -0.060 0.000 0.441 180 H HN 0.694 nan 8.280 nan 0.000 0.808 181 G N 0.335 109.138 108.800 0.004 0.000 2.258 181 G HA2 -0.312 3.616 3.960 -0.052 0.000 0.233 181 G HA3 -0.312 3.616 3.960 -0.052 0.000 0.233 181 G C 0.284 175.176 174.900 -0.013 0.000 1.006 181 G CA 0.608 45.675 45.100 -0.055 0.000 0.620 181 G HN 0.683 nan 8.290 nan 0.000 0.511 182 V N 1.702 121.619 119.914 0.005 0.000 2.557 182 V HA 0.371 4.460 4.120 -0.052 0.000 0.301 182 V C 1.860 177.961 176.094 0.012 0.000 1.026 182 V CA 2.146 64.450 62.300 0.007 0.000 1.137 182 V CB 0.545 32.365 31.823 -0.005 0.000 0.917 182 V HN 2.127 nan 8.190 nan 0.000 0.484 183 G N 3.700 112.516 108.800 0.026 0.000 2.175 183 G HA2 -0.205 3.724 3.960 -0.052 0.000 0.244 183 G HA3 -0.205 3.724 3.960 -0.052 0.000 0.244 183 G C 0.119 175.026 174.900 0.012 0.000 0.982 183 G CA -0.074 45.041 45.100 0.025 0.000 0.641 183 G HN 0.769 nan 8.290 nan 0.000 0.527 184 V N 1.011 120.925 119.914 -0.000 0.000 2.585 184 V HA 0.436 4.525 4.120 -0.052 0.000 0.296 184 V C 0.654 176.724 176.094 -0.040 0.000 1.035 184 V CA 0.142 62.430 62.300 -0.020 0.000 1.084 184 V CB 1.575 33.377 31.823 -0.036 0.000 0.953 184 V HN 0.332 nan 8.190 nan 0.000 0.483 185 V N 7.098 126.982 119.914 -0.050 0.000 2.531 185 V HA 0.531 4.620 4.120 -0.052 0.000 0.301 185 V C -0.351 175.680 176.094 -0.106 0.000 1.034 185 V CA -0.395 61.851 62.300 -0.089 0.000 0.865 185 V CB 1.867 33.647 31.823 -0.071 0.000 0.995 185 V HN 0.670 nan 8.190 nan 0.000 0.424 186 I N 3.910 124.391 120.570 -0.147 0.000 2.439 186 I HA 0.560 4.699 4.170 -0.052 0.000 0.285 186 I C 0.806 176.770 176.117 -0.255 0.000 1.021 186 I CA -0.366 60.825 61.300 -0.182 0.000 1.091 186 I CB 1.979 39.872 38.000 -0.178 0.000 1.242 186 I HN 0.709 nan 8.210 nan 0.000 0.439 187 G N 3.151 111.693 108.800 -0.431 0.000 2.537 187 G HA2 0.120 4.048 3.960 -0.052 0.000 0.273 187 G HA3 0.120 4.048 3.960 -0.052 0.000 0.273 187 G C 0.675 175.269 174.900 -0.509 0.000 1.189 187 G CA -0.248 44.386 45.100 -0.776 0.000 0.881 187 G HN 0.824 nan 8.290 nan 0.000 0.535 188 E N -0.972 118.925 120.200 -0.506 0.000 2.169 188 E HA -0.245 4.074 4.350 -0.052 0.000 0.202 188 E C 2.025 178.542 176.600 -0.138 0.000 1.016 188 E CA 2.013 58.129 56.400 -0.474 0.000 0.817 188 E CB 0.029 29.284 29.700 -0.742 0.000 0.736 188 E HN 0.526 nan 8.360 nan 0.000 0.462 189 T N -2.618 112.024 114.554 0.146 0.000 3.129 189 T HA 0.545 4.864 4.350 -0.052 0.000 0.267 189 T C 0.259 175.021 174.700 0.103 0.000 1.018 189 T CA -0.010 62.174 62.100 0.139 0.000 0.903 189 T CB 0.672 69.616 68.868 0.128 0.000 1.067 189 T HN 0.274 nan 8.240 nan 0.000 0.549 190 A N 2.149 124.987 122.820 0.031 0.000 2.498 190 A HA 0.552 4.841 4.320 -0.052 0.000 0.239 190 A C 0.071 177.619 177.584 -0.060 0.000 1.068 190 A CA -0.141 51.882 52.037 -0.024 0.000 0.766 190 A CB -0.132 18.798 19.000 -0.115 0.000 1.003 190 A HN 0.526 nan 8.150 nan 0.000 0.497 191 I N 2.699 123.237 120.570 -0.052 0.000 2.466 191 I HA 0.422 4.561 4.170 -0.052 0.000 0.289 191 I C -0.442 175.622 176.117 -0.089 0.000 1.026 191 I CA -0.281 60.977 61.300 -0.071 0.000 1.078 191 I CB 1.241 39.225 38.000 -0.027 0.000 1.249 191 I HN 0.493 nan 8.210 nan 0.000 0.429 192 I N 4.559 125.041 120.570 -0.147 0.000 2.466 192 I HA 0.513 4.652 4.170 -0.052 0.000 0.289 192 I C 0.824 176.864 176.117 -0.128 0.000 1.026 192 I CA -0.453 60.759 61.300 -0.146 0.000 1.078 192 I CB 2.305 40.152 38.000 -0.256 0.000 1.249 192 I HN 0.652 nan 8.210 nan 0.000 0.429 193 G N 3.751 112.513 108.800 -0.063 0.000 2.494 193 G HA2 0.251 4.179 3.960 -0.052 0.000 0.270 193 G HA3 0.251 4.179 3.960 -0.052 0.000 0.270 193 G C -0.385 174.489 174.900 -0.044 0.000 1.423 193 G CA -0.155 44.919 45.100 -0.043 0.000 1.055 193 G HN 0.579 nan 8.290 nan 0.000 0.536 194 E N -1.945 118.231 120.200 -0.040 0.000 2.349 194 E HA 0.243 4.561 4.350 -0.052 0.000 0.265 194 E C -0.728 175.829 176.600 -0.072 0.000 1.064 194 E CA -0.472 55.897 56.400 -0.052 0.000 0.886 194 E CB 0.262 29.954 29.700 -0.013 0.000 1.036 194 E HN 0.396 nan 8.360 nan 0.000 0.413 195 W N 1.393 122.595 121.300 -0.164 0.000 5.963 195 W HA -0.283 4.346 4.660 -0.051 0.000 0.400 195 W C -0.478 175.979 176.519 -0.103 0.000 1.530 195 W CA -0.097 57.113 57.345 -0.225 0.000 1.004 195 W CB -1.289 27.703 29.460 -0.780 0.000 2.706 195 W HN 0.350 nan 8.180 nan 0.000 1.495 196 C N 1.753 121.178 119.300 0.208 0.000 2.369 196 C HA 0.658 5.087 4.460 -0.052 0.000 0.358 196 C C 0.876 175.961 174.990 0.158 0.000 1.274 196 C CA -0.667 58.486 59.018 0.225 0.000 1.935 196 C CB 0.471 28.388 27.740 0.295 0.000 2.431 196 C HN 0.292 nan 8.230 nan 0.000 0.545 197 R N 5.760 126.319 120.500 0.098 0.000 2.360 197 R HA 0.729 5.038 4.340 -0.052 0.000 0.318 197 R C -1.359 174.832 176.300 -0.182 0.000 0.950 197 R CA -0.422 55.644 56.100 -0.056 0.000 0.837 197 R CB 0.616 30.969 30.300 0.088 0.000 1.165 197 R HN 0.826 nan 8.270 nan 0.000 0.458 198 I N 4.423 124.736 120.570 -0.429 0.000 2.545 198 I HA 0.343 4.482 4.170 -0.052 0.000 0.292 198 I C -0.856 174.928 176.117 -0.554 0.000 1.040 198 I CA -0.933 60.178 61.300 -0.315 0.000 1.068 198 I CB 1.725 39.613 38.000 -0.186 0.000 1.251 198 I HN 0.570 nan 8.210 nan 0.000 0.424 199 Y N 3.105 123.330 120.300 -0.125 0.000 2.496 199 Y HA 0.257 4.774 4.550 -0.055 0.000 0.325 199 Y C 0.402 176.261 175.900 -0.069 0.000 1.271 199 Y CA -0.499 57.541 58.100 -0.099 0.000 1.368 199 Y CB 0.633 39.071 38.460 -0.036 0.000 1.415 199 Y HN 0.440 nan 8.280 nan 0.000 0.527 200 Q N -0.150 119.747 119.800 0.162 0.000 2.369 200 Q HA -0.046 4.263 4.340 -0.052 0.000 0.295 200 Q C 0.193 176.223 176.000 0.050 0.000 1.075 200 Q CA 1.066 56.912 55.803 0.071 0.000 0.941 200 Q CB 0.379 29.150 28.738 0.054 0.000 1.260 200 Q HN 0.876 nan 8.270 nan 0.000 0.417 201 S N -0.930 114.783 115.700 0.022 0.000 3.476 201 S HA -0.124 4.314 4.470 -0.052 0.000 0.309 201 S C 0.041 174.656 174.600 0.024 0.000 1.222 201 S CA 0.751 58.960 58.200 0.016 0.000 0.922 201 S CB -1.513 61.693 63.200 0.008 0.000 1.023 201 S HN 0.542 nan 8.310 nan 0.000 0.591 202 V N 1.761 121.692 119.914 0.029 0.000 2.498 202 V HA 0.431 4.520 4.120 -0.052 0.000 0.279 202 V C 0.735 176.838 176.094 0.016 0.000 1.048 202 V CA 0.087 62.408 62.300 0.035 0.000 0.967 202 V CB 1.795 33.644 31.823 0.043 0.000 0.988 202 V HN 0.363 nan 8.190 nan 0.000 0.473 203 T N 6.701 121.269 114.554 0.024 0.000 2.797 203 T HA 0.578 4.897 4.350 -0.052 0.000 0.279 203 T C -0.361 174.351 174.700 0.020 0.000 0.991 203 T CA -0.272 61.832 62.100 0.008 0.000 0.979 203 T CB 0.809 69.681 68.868 0.007 0.000 0.943 203 T HN 0.382 nan 8.240 nan 0.000 0.444 204 L N 3.783 125.000 121.223 -0.010 0.000 2.356 204 L HA 0.672 4.981 4.340 -0.052 0.000 0.264 204 L C 0.679 177.531 176.870 -0.030 0.000 1.029 204 L CA -0.307 54.531 54.840 -0.003 0.000 0.897 204 L CB 0.569 42.615 42.059 -0.022 0.000 1.256 204 L HN 0.871 nan 8.230 nan 0.000 0.444 205 G N 1.515 110.342 108.800 0.045 0.000 2.772 205 G HA2 0.869 4.798 3.960 -0.052 0.000 0.284 205 G HA3 0.869 4.798 3.960 -0.052 0.000 0.284 205 G C -1.947 173.109 174.900 0.261 0.000 1.217 205 G CA 0.104 45.257 45.100 0.088 0.000 0.831 205 G HN 0.530 nan 8.290 nan 0.000 0.523 206 A N -0.940 121.975 122.820 0.159 0.000 2.606 206 A HA 0.807 5.096 4.320 -0.052 0.000 0.293 206 A C -1.034 176.363 177.584 -0.311 0.000 1.082 206 A CA -0.503 51.486 52.037 -0.081 0.000 0.685 206 A CB 1.445 20.347 19.000 -0.162 0.000 1.284 206 A HN 0.642 nan 8.150 nan 0.000 0.408 207 M N 1.914 121.223 119.600 -0.485 0.000 2.535 207 M HA 0.470 4.918 4.480 -0.052 0.000 0.314 207 M C -1.367 174.471 176.300 -0.770 0.000 1.153 207 M CA -0.510 54.462 55.300 -0.548 0.000 0.924 207 M CB 2.106 34.439 32.600 -0.444 0.000 1.710 207 M HN 0.743 nan 8.290 nan 0.000 0.451 208 H N 2.431 121.417 119.070 -0.140 0.000 2.887 208 H HA 0.336 4.860 4.556 -0.053 0.000 0.300 208 H C -1.191 174.156 175.328 0.031 0.000 1.038 208 H CA -0.593 55.400 56.048 -0.091 0.000 1.352 208 H CB 0.493 30.241 29.762 -0.024 0.000 1.473 208 H HN 0.421 nan 8.280 nan 0.000 0.503 209 F N 1.735 121.743 119.950 0.096 0.000 2.538 209 F HA 0.024 4.519 4.527 -0.053 0.000 0.371 209 F C 1.519 177.357 175.800 0.063 0.000 1.087 209 F CA -0.121 57.914 58.000 0.059 0.000 1.250 209 F CB 0.358 39.384 39.000 0.043 0.000 1.110 209 F HN 0.362 nan 8.300 nan 0.000 0.570 210 Q N 2.480 122.427 119.800 0.246 0.000 2.349 210 Q HA -0.022 4.286 4.340 -0.052 0.000 0.287 210 Q C 0.673 176.736 176.000 0.106 0.000 1.044 210 Q CA 0.495 56.379 55.803 0.135 0.000 0.918 210 Q CB 0.613 29.403 28.738 0.086 0.000 1.242 210 Q HN 0.674 nan 8.270 nan 0.000 0.405 211 E N 0.885 121.131 120.200 0.078 0.000 2.447 211 E HA -0.006 4.313 4.350 -0.052 0.000 0.204 211 E C 1.034 177.657 176.600 0.039 0.000 0.977 211 E CA 0.787 57.224 56.400 0.061 0.000 0.950 211 E CB 0.758 30.491 29.700 0.054 0.000 0.975 211 E HN 0.742 nan 8.360 nan 0.000 0.496 212 E N 0.220 120.439 120.200 0.032 0.000 3.072 212 E HA 0.185 4.504 4.350 -0.052 0.000 0.281 212 E C 0.577 177.188 176.600 0.018 0.000 1.161 212 E CA 0.232 56.645 56.400 0.022 0.000 2.012 212 E CB -0.365 29.346 29.700 0.018 0.000 2.263 212 E HN 0.128 nan 8.360 nan 0.000 1.016 213 G N 0.195 109.006 108.800 0.019 0.000 2.389 213 G HA2 0.593 4.521 3.960 -0.052 0.000 0.328 213 G HA3 0.593 4.521 3.960 -0.052 0.000 0.328 213 G C 0.479 175.390 174.900 0.017 0.000 1.133 213 G CA 0.400 45.514 45.100 0.022 0.000 0.891 213 G HN 0.835 nan 8.290 nan 0.000 0.485 214 G N -1.213 107.597 108.800 0.017 0.000 2.857 214 G HA2 0.527 4.456 3.960 -0.052 0.000 0.217 214 G HA3 0.527 4.456 3.960 -0.052 0.000 0.217 214 G C -1.110 173.795 174.900 0.007 0.000 1.357 214 G CA -0.490 44.617 45.100 0.010 0.000 1.033 214 G HN 0.807 nan 8.290 nan 0.000 0.571 215 V N 0.829 120.743 119.914 0.000 0.000 2.376 215 V HA 0.298 4.387 4.120 -0.052 0.000 0.287 215 V C 0.226 176.307 176.094 -0.023 0.000 1.015 215 V CA -0.561 61.735 62.300 -0.006 0.000 0.834 215 V CB 1.164 32.986 31.823 -0.002 0.000 1.001 215 V HN 0.649 nan 8.190 nan 0.000 0.428 216 I N 4.078 124.623 120.570 -0.041 0.000 2.815 216 I HA 0.078 4.216 4.170 -0.052 0.000 0.291 216 I C 1.055 177.123 176.117 -0.082 0.000 1.209 216 I CA 0.130 61.381 61.300 -0.082 0.000 1.431 216 I CB 0.424 38.328 38.000 -0.160 0.000 1.351 216 I HN 0.724 nan 8.210 nan 0.000 0.585 217 K N 6.436 126.785 120.400 -0.084 0.000 2.524 217 K HA -0.003 4.285 4.320 -0.052 0.000 0.279 217 K C -0.512 176.040 176.600 -0.079 0.000 0.993 217 K CA -0.304 55.943 56.287 -0.067 0.000 1.030 217 K CB 0.513 32.975 32.500 -0.063 0.000 0.891 217 K HN 0.454 nan 8.250 nan 0.000 0.488 218 R N 2.613 123.083 120.500 -0.050 0.000 2.490 218 R HA 0.252 4.561 4.340 -0.052 0.000 0.280 218 R C 0.914 177.191 176.300 -0.039 0.000 1.077 218 R CA 0.367 56.442 56.100 -0.041 0.000 1.065 218 R CB -0.160 30.128 30.300 -0.019 0.000 1.003 218 R HN 0.994 nan 8.270 nan 0.000 0.470 219 G N 1.335 110.114 108.800 -0.036 0.000 2.582 219 G HA2 -0.310 3.618 3.960 -0.052 0.000 0.288 219 G HA3 -0.310 3.618 3.960 -0.052 0.000 0.288 219 G C -0.314 174.564 174.900 -0.038 0.000 1.247 219 G CA 1.327 46.416 45.100 -0.019 0.000 0.972 219 G HN 1.804 nan 8.290 nan 0.000 0.557 220 T N -3.783 110.761 114.554 -0.017 0.000 0.541 220 T HA 0.112 4.430 4.350 -0.052 0.000 0.774 220 T C -0.113 174.563 174.700 -0.041 0.000 0.992 220 T CA 1.310 63.396 62.100 -0.023 0.000 4.077 220 T CB -0.472 68.375 68.868 -0.035 0.000 2.303 220 T HN 2.452 nan 8.240 nan 0.000 0.398 221 K N 2.475 122.858 120.400 -0.028 0.000 2.419 221 K HA 0.365 4.654 4.320 -0.052 0.000 0.282 221 K C 1.513 178.057 176.600 -0.093 0.000 1.056 221 K CA 0.658 56.922 56.287 -0.038 0.000 1.035 221 K CB 0.041 32.535 32.500 -0.010 0.000 0.921 221 K HN 0.868 nan 8.250 nan 0.000 0.472 222 R N 1.842 122.226 120.500 -0.192 0.000 2.471 222 R HA 0.158 4.467 4.340 -0.052 0.000 0.326 222 R C -0.586 175.457 176.300 -0.429 0.000 0.875 222 R CA -0.508 55.416 56.100 -0.293 0.000 1.102 222 R CB -0.062 30.049 30.300 -0.315 0.000 1.749 222 R HN 0.576 nan 8.270 nan 0.000 0.487 223 H N 0.939 120.000 119.070 -0.015 0.000 2.737 223 H HA 0.535 5.062 4.556 -0.049 0.000 0.358 223 H C -2.715 172.597 175.328 -0.027 0.000 1.187 223 H CA -2.230 53.802 56.048 -0.027 0.000 1.221 223 H CB 1.868 31.603 29.762 -0.045 0.000 1.799 223 H HN -0.096 nan 8.280 nan 0.000 0.568 224 P HA 0.114 nan 4.420 nan 0.000 0.274 224 P C -0.693 176.622 177.300 0.025 0.000 1.246 224 P CA -0.332 62.793 63.100 0.042 0.000 0.795 224 P CB 0.689 32.408 31.700 0.033 0.000 1.006 225 T N 0.966 115.527 114.554 0.012 0.000 2.779 225 T HA 0.445 4.764 4.350 -0.052 0.000 0.280 225 T C -0.549 174.153 174.700 0.003 0.000 0.987 225 T CA -0.333 61.768 62.100 0.003 0.000 0.966 225 T CB 0.526 69.397 68.868 0.005 0.000 0.933 225 T HN 0.002 nan 8.240 nan 0.000 0.442 226 V N 2.973 122.885 119.914 -0.003 0.000 2.495 226 V HA 0.700 4.789 4.120 -0.052 0.000 0.298 226 V C 0.946 177.044 176.094 0.006 0.000 1.031 226 V CA -0.663 61.641 62.300 0.007 0.000 0.871 226 V CB 1.801 33.629 31.823 0.009 0.000 0.988 226 V HN 0.999 nan 8.190 nan 0.000 0.432 227 G N 2.778 111.589 108.800 0.019 0.000 2.624 227 G HA2 0.281 4.210 3.960 -0.052 0.000 0.217 227 G HA3 0.281 4.210 3.960 -0.052 0.000 0.217 227 G C -0.548 174.357 174.900 0.009 0.000 1.506 227 G CA -0.339 44.773 45.100 0.020 0.000 1.072 227 G HN 0.627 nan 8.290 nan 0.000 0.568 228 D N -1.300 119.103 120.400 0.006 0.000 2.277 228 D HA 0.334 4.943 4.640 -0.052 0.000 0.250 228 D C -0.540 175.731 176.300 -0.049 0.000 1.032 228 D CA -0.186 53.792 54.000 -0.036 0.000 0.947 228 D CB 0.848 41.661 40.800 0.022 0.000 1.159 228 D HN 0.360 nan 8.370 nan 0.000 0.460 229 Y N -1.516 118.756 120.300 -0.047 0.000 3.168 229 Y HA -0.222 4.297 4.550 -0.051 0.000 0.207 229 Y C -0.290 175.589 175.900 -0.036 0.000 1.280 229 Y CA -0.045 58.004 58.100 -0.084 0.000 1.235 229 Y CB -1.717 36.520 38.460 -0.372 0.000 1.370 229 Y HN 0.028 nan 8.280 nan 0.000 0.537 230 V N 0.320 120.302 119.914 0.114 0.000 2.435 230 V HA 0.521 4.609 4.120 -0.052 0.000 0.290 230 V C 0.459 176.637 176.094 0.141 0.000 1.030 230 V CA -0.592 61.777 62.300 0.115 0.000 0.881 230 V CB 2.176 34.050 31.823 0.085 0.000 0.983 230 V HN 0.269 nan 8.190 nan 0.000 0.445 231 T N 6.212 120.855 114.554 0.148 0.000 2.792 231 T HA 0.648 4.967 4.350 -0.052 0.000 0.280 231 T C -0.357 174.440 174.700 0.161 0.000 0.990 231 T CA -0.138 62.063 62.100 0.169 0.000 0.960 231 T CB 0.876 69.867 68.868 0.205 0.000 0.939 231 T HN 0.399 nan 8.240 nan 0.000 0.439 232 I N 2.700 123.370 120.570 0.167 0.000 2.382 232 I HA 0.439 4.577 4.170 -0.052 0.000 0.285 232 I C 1.114 177.369 176.117 0.229 0.000 1.007 232 I CA -0.871 60.522 61.300 0.154 0.000 1.142 232 I CB 1.367 39.431 38.000 0.107 0.000 1.289 232 I HN 0.694 nan 8.210 nan 0.000 0.453 233 G N 3.438 112.339 108.800 0.167 0.000 2.594 233 G HA2 0.250 4.179 3.960 -0.052 0.000 0.243 233 G HA3 0.250 4.179 3.960 -0.052 0.000 0.243 233 G C 0.430 175.385 174.900 0.092 0.000 1.229 233 G CA -0.350 44.811 45.100 0.101 0.000 0.843 233 G HN 0.683 nan 8.290 nan 0.000 0.578 234 T N -1.397 113.162 114.554 0.009 0.000 2.765 234 T HA 0.332 4.651 4.350 -0.052 0.000 0.275 234 T C 1.556 176.271 174.700 0.025 0.000 1.007 234 T CA 0.773 62.888 62.100 0.026 0.000 1.175 234 T CB 0.370 69.200 68.868 -0.064 0.000 0.993 234 T HN 2.297 nan 8.240 nan 0.000 0.510 235 G N 2.206 111.030 108.800 0.039 0.000 2.199 235 G HA2 -0.029 3.900 3.960 -0.052 0.000 0.254 235 G HA3 -0.029 3.900 3.960 -0.052 0.000 0.254 235 G C 0.387 175.315 174.900 0.048 0.000 0.982 235 G CA -0.104 45.013 45.100 0.029 0.000 0.632 235 G HN 1.770 nan 8.290 nan 0.000 0.529 236 A N 0.422 123.282 122.820 0.066 0.000 2.520 236 A HA 0.527 4.815 4.320 -0.052 0.000 0.245 236 A C 0.462 178.104 177.584 0.097 0.000 1.072 236 A CA 0.572 52.663 52.037 0.090 0.000 0.761 236 A CB 0.315 19.370 19.000 0.092 0.000 1.004 236 A HN 0.232 nan 8.150 nan 0.000 0.499 237 K N 2.805 123.293 120.400 0.147 0.000 2.449 237 K HA 0.416 4.705 4.320 -0.052 0.000 0.257 237 K C -1.269 175.486 176.600 0.258 0.000 0.989 237 K CA -0.405 55.984 56.287 0.170 0.000 0.916 237 K CB 1.459 34.044 32.500 0.142 0.000 1.136 237 K HN 0.338 nan 8.250 nan 0.000 0.439 238 V N 5.323 125.333 119.914 0.161 0.000 2.328 238 V HA 0.445 4.534 4.120 -0.052 0.000 0.278 238 V C -0.063 176.106 176.094 0.124 0.000 1.021 238 V CA -0.757 61.616 62.300 0.123 0.000 0.838 238 V CB 0.861 32.725 31.823 0.068 0.000 0.999 238 V HN 0.517 nan 8.190 nan 0.000 0.447 239 L N 4.456 125.767 121.223 0.147 0.000 2.386 239 L HA 0.979 5.287 4.340 -0.052 0.000 0.271 239 L C 0.547 177.449 176.870 0.052 0.000 0.993 239 L CA -0.310 54.616 54.840 0.143 0.000 0.819 239 L CB 2.002 44.241 42.059 0.300 0.000 1.294 239 L HN 0.880 nan 8.230 nan 0.000 0.414 240 G N 2.060 110.875 108.800 0.026 0.000 2.592 240 G HA2 -0.231 3.698 3.960 -0.052 0.000 0.684 240 G HA3 -0.231 3.698 3.960 -0.052 0.000 0.684 240 G C -0.848 174.037 174.900 -0.026 0.000 1.291 240 G CA -0.698 44.387 45.100 -0.024 0.000 0.891 240 G HN 0.714 nan 8.290 nan 0.000 0.544 241 N N 0.624 119.297 118.700 -0.044 0.000 2.895 241 N HA 0.425 5.133 4.740 -0.052 0.000 0.277 241 N C 0.449 175.944 175.510 -0.025 0.000 1.185 241 N CA 0.137 53.166 53.050 -0.035 0.000 1.106 241 N CB -0.883 37.578 38.487 -0.043 0.000 1.422 241 N HN 0.891 nan 8.380 nan 0.000 0.521 242 I N -1.599 118.960 120.570 -0.019 0.000 2.957 242 I HA 0.612 4.750 4.170 -0.052 0.000 0.310 242 I C -0.576 175.534 176.117 -0.012 0.000 1.063 242 I CA -1.246 60.039 61.300 -0.024 0.000 1.033 242 I CB 1.835 39.809 38.000 -0.043 0.000 1.230 242 I HN -0.093 nan 8.210 nan 0.000 0.447 243 I N 3.809 124.372 120.570 -0.012 0.000 2.378 243 I HA 0.410 4.549 4.170 -0.052 0.000 0.291 243 I C -0.618 175.499 176.117 -0.000 0.000 0.992 243 I CA -0.976 60.323 61.300 -0.002 0.000 1.154 243 I CB 1.974 39.976 38.000 0.002 0.000 1.315 243 I HN 0.311 nan 8.210 nan 0.000 0.448 244 V N 5.547 125.466 119.914 0.008 0.000 2.394 244 V HA 0.497 4.586 4.120 -0.052 0.000 0.282 244 V C 0.880 176.990 176.094 0.028 0.000 1.031 244 V CA -0.496 61.814 62.300 0.016 0.000 0.881 244 V CB 1.270 33.106 31.823 0.022 0.000 0.982 244 V HN 0.902 nan 8.190 nan 0.000 0.451 245 G N 3.210 112.032 108.800 0.036 0.000 2.588 245 G HA2 0.350 4.278 3.960 -0.052 0.000 0.278 245 G HA3 0.350 4.278 3.960 -0.052 0.000 0.278 245 G C 0.170 175.108 174.900 0.063 0.000 1.307 245 G CA -0.356 44.774 45.100 0.050 0.000 1.016 245 G HN 0.653 nan 8.290 nan 0.000 0.503 246 S N -1.207 114.542 115.700 0.082 0.000 2.603 246 S HA 0.286 4.724 4.470 -0.052 0.000 0.268 246 S C 0.012 174.691 174.600 0.132 0.000 1.317 246 S CA -0.021 58.218 58.200 0.066 0.000 1.012 246 S CB 0.273 63.526 63.200 0.089 0.000 0.926 246 S HN 0.681 nan 8.310 nan 0.000 0.539 247 H N -1.683 117.476 119.070 0.149 0.000 2.756 247 H HA -0.115 4.410 4.556 -0.051 0.000 0.315 247 H C -0.754 174.626 175.328 0.086 0.000 1.210 247 H CA 0.232 56.347 56.048 0.112 0.000 1.150 247 H CB -1.879 27.910 29.762 0.045 0.000 1.463 247 H HN 0.156 nan 8.280 nan 0.000 0.427 248 V N 0.769 120.770 119.914 0.145 0.000 2.513 248 V HA 0.438 4.527 4.120 -0.052 0.000 0.299 248 V C 0.625 176.789 176.094 0.118 0.000 1.035 248 V CA -0.626 61.744 62.300 0.116 0.000 0.889 248 V CB 1.988 33.863 31.823 0.086 0.000 0.988 248 V HN 0.324 nan 8.190 nan 0.000 0.440 249 R N 4.760 125.328 120.500 0.113 0.000 2.343 249 R HA 0.653 4.962 4.340 -0.052 0.000 0.320 249 R C -1.101 175.264 176.300 0.108 0.000 0.956 249 R CA -0.399 55.769 56.100 0.114 0.000 0.836 249 R CB 1.632 31.997 30.300 0.108 0.000 1.151 249 R HN 0.583 nan 8.270 nan 0.000 0.450 250 I N 1.979 122.612 120.570 0.105 0.000 2.336 250 I HA 0.315 4.454 4.170 -0.052 0.000 0.292 250 I C 1.024 177.199 176.117 0.096 0.000 0.991 250 I CA -0.528 60.829 61.300 0.095 0.000 1.227 250 I CB 1.851 39.902 38.000 0.085 0.000 1.366 250 I HN 0.663 nan 8.210 nan 0.000 0.466 251 G N 4.001 112.862 108.800 0.102 0.000 2.606 251 G HA2 0.480 4.409 3.960 -0.052 0.000 0.252 251 G HA3 0.480 4.409 3.960 -0.052 0.000 0.252 251 G C 0.068 175.007 174.900 0.065 0.000 1.206 251 G CA -0.490 44.663 45.100 0.089 0.000 0.861 251 G HN 0.819 nan 8.290 nan 0.000 0.561 252 A N 0.731 123.572 122.820 0.035 0.000 2.565 252 A HA 0.320 4.609 4.320 -0.052 0.000 0.237 252 A C 1.224 178.834 177.584 0.043 0.000 1.053 252 A CA 0.611 52.659 52.037 0.019 0.000 0.755 252 A CB -0.193 18.798 19.000 -0.014 0.000 0.980 252 A HN 1.130 nan 8.150 nan 0.000 0.506 253 N N -0.966 117.760 118.700 0.044 0.000 2.828 253 N HA -0.171 4.537 4.740 -0.052 0.000 0.248 253 N C -0.188 175.378 175.510 0.092 0.000 1.044 253 N CA 1.071 54.153 53.050 0.054 0.000 0.851 253 N CB -2.352 36.157 38.487 0.036 0.000 1.136 253 N HN 0.710 nan 8.380 nan 0.000 0.572 254 C N 0.750 120.112 119.300 0.104 0.000 2.657 254 C HA 0.128 4.557 4.460 -0.052 0.000 0.420 254 C C 1.135 176.264 174.990 0.231 0.000 1.323 254 C CA -0.599 58.499 59.018 0.134 0.000 1.894 254 C CB -0.521 27.275 27.740 0.093 0.000 2.681 254 C HN 0.457 nan 8.230 nan 0.000 0.613 255 W N 5.895 127.195 121.300 -0.000 0.000 2.282 255 W HA 0.525 5.155 4.660 -0.051 0.000 0.322 255 W C -1.486 175.028 176.519 -0.008 0.000 1.011 255 W CA -0.893 56.450 57.345 -0.004 0.000 1.392 255 W CB 0.379 29.838 29.460 -0.000 0.000 1.215 255 W HN 0.413 nan 8.180 nan 0.000 0.394 256 I N 7.483 128.047 120.570 -0.010 0.000 2.330 256 I HA 0.101 4.240 4.170 -0.052 0.000 0.289 256 I C 0.339 176.187 176.117 -0.449 0.000 1.001 256 I CA -0.341 60.805 61.300 -0.257 0.000 1.193 256 I CB 1.323 39.281 38.000 -0.072 0.000 1.345 256 I HN 0.524 nan 8.210 nan 0.000 0.461 257 D N 4.384 124.394 120.400 -0.649 0.000 2.556 257 D HA 0.169 4.778 4.640 -0.052 0.000 0.237 257 D C 0.384 176.508 176.300 -0.294 0.000 1.296 257 D CA -0.305 53.379 54.000 -0.527 0.000 0.807 257 D CB 0.682 40.987 40.800 -0.825 0.000 1.084 257 D HN 0.287 nan 8.370 nan 0.000 0.510 258 R N 0.263 120.620 120.500 -0.238 0.000 2.855 258 R HA 0.408 4.717 4.340 -0.052 0.000 0.266 258 R C -1.333 174.904 176.300 -0.104 0.000 1.034 258 R CA -0.549 55.462 56.100 -0.147 0.000 0.944 258 R CB 0.727 30.942 30.300 -0.140 0.000 1.219 258 R HN -0.270 nan 8.270 nan 0.000 0.474 259 D N 0.232 120.590 120.400 -0.070 0.000 2.506 259 D HA 0.124 4.733 4.640 -0.052 0.000 0.234 259 D C -0.587 175.687 176.300 -0.043 0.000 1.143 259 D CA 0.608 54.581 54.000 -0.045 0.000 0.871 259 D CB 0.552 41.334 40.800 -0.030 0.000 1.190 259 D HN 0.145 nan 8.370 nan 0.000 0.459 260 V N 3.064 122.963 119.914 -0.025 0.000 2.443 260 V HA 0.144 4.233 4.120 -0.052 0.000 0.293 260 V C -0.129 175.968 176.094 0.004 0.000 1.021 260 V CA -0.977 61.314 62.300 -0.016 0.000 0.848 260 V CB 1.920 33.737 31.823 -0.010 0.000 0.998 260 V HN 0.367 nan 8.190 nan 0.000 0.424 261 D N 2.204 122.608 120.400 0.006 0.000 2.357 261 D HA 0.300 4.909 4.640 -0.052 0.000 0.242 261 D C 0.580 176.904 176.300 0.039 0.000 1.153 261 D CA 0.145 54.156 54.000 0.020 0.000 0.918 261 D CB 0.917 41.725 40.800 0.014 0.000 1.181 261 D HN 0.505 nan 8.370 nan 0.000 0.435 262 S N 0.534 116.266 115.700 0.053 0.000 2.569 262 S HA -0.012 4.426 4.470 -0.052 0.000 0.274 262 S C 0.230 174.879 174.600 0.082 0.000 1.353 262 S CA -0.174 58.077 58.200 0.085 0.000 1.023 262 S CB -0.125 63.136 63.200 0.102 0.000 0.876 262 S HN 0.556 nan 8.310 nan 0.000 0.540 263 N N 0.439 119.210 118.700 0.120 0.000 2.727 263 N HA -0.200 4.509 4.740 -0.052 0.000 0.251 263 N C -0.544 175.004 175.510 0.063 0.000 1.040 263 N CA 0.936 54.039 53.050 0.088 0.000 0.712 263 N CB -1.255 37.250 38.487 0.029 0.000 0.912 263 N HN 0.741 nan 8.380 nan 0.000 0.545 264 Q N -2.629 117.217 119.800 0.076 0.000 2.511 264 Q HA 0.679 4.988 4.340 -0.052 0.000 0.289 264 Q C -1.505 174.548 176.000 0.089 0.000 1.021 264 Q CA -1.039 54.806 55.803 0.070 0.000 0.785 264 Q CB 1.678 30.446 28.738 0.051 0.000 1.472 264 Q HN 0.023 nan 8.270 nan 0.000 0.411 265 T N 1.219 115.840 114.554 0.112 0.000 2.779 265 T HA 0.509 4.827 4.350 -0.052 0.000 0.280 265 T C -0.652 174.167 174.700 0.200 0.000 0.987 265 T CA -0.532 61.662 62.100 0.156 0.000 0.966 265 T CB 1.265 70.231 68.868 0.165 0.000 0.933 265 T HN 0.412 nan 8.240 nan 0.000 0.442 266 V N 5.424 125.428 119.914 0.150 0.000 2.398 266 V HA 0.703 4.791 4.120 -0.052 0.000 0.286 266 V C -0.691 175.496 176.094 0.154 0.000 1.026 266 V CA -0.760 61.575 62.300 0.058 0.000 0.868 266 V CB 0.083 31.910 31.823 0.006 0.000 0.982 266 V HN 0.942 nan 8.190 nan 0.000 0.443 267 Y N 3.341 123.648 120.300 0.012 0.000 2.725 267 Y HA 0.881 5.399 4.550 -0.053 0.000 0.333 267 Y C -1.150 174.757 175.900 0.012 0.000 1.242 267 Y CA -1.551 56.557 58.100 0.013 0.000 1.059 267 Y CB 1.304 39.769 38.460 0.008 0.000 1.306 267 Y HN 0.412 nan 8.280 nan 0.000 0.454 268 I N 0.000 120.637 120.570 0.111 0.000 2.984 268 I HA 0.000 4.139 4.170 -0.052 0.000 0.288 268 I CA 0.000 61.316 61.300 0.027 0.000 1.566 268 I CB 0.000 38.005 38.000 0.007 0.000 1.214 268 I HN 0.000 nan 8.210 nan 0.000 0.494