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 3kzp_1_B DATA FIRST_RESID 5 DATA SEQUENCE KFQLFIQPKL DVLQGNIVEY EILLRDDSAV PRFPLSELEA VLADEELYLA DATA SEQUENCE FSEWFSEAFL DVLKKYPNDR FAINIAPQQL FYIETLHWLD KLKSESHRIT DATA SEQUENCE VEXTEDIFDV PGHKRHLNAN DKNAFILNKI KVIHGLGYHI AIDDVSCGLN DATA SEQUENCE SLERVXSYLP YIIEIKFSLI HFKNIPLEDL LLFIKAWANF AQKNKLDFVV DATA SEQUENCE EGIETKETXT LLESHGVSIF QGYLVNKPFP V 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.170 176.600 -0.717 0.000 0.988 5 K CA 0.000 55.967 56.287 -0.533 0.000 0.838 5 K CB 0.000 32.125 32.500 -0.625 0.000 1.064 6 F N 0.964 120.714 119.950 -0.333 0.000 2.576 6 F HA 0.707 5.234 4.527 -0.001 0.000 0.313 6 F C 0.264 175.921 175.800 -0.238 0.000 1.078 6 F CA -0.809 56.963 58.000 -0.379 0.000 0.921 6 F CB 2.737 41.315 39.000 -0.704 0.000 1.232 6 F HN 0.326 nan 8.300 nan 0.000 0.459 7 Q N 1.747 121.737 119.800 0.317 0.000 2.511 7 Q HA 0.739 5.078 4.340 -0.001 0.000 0.289 7 Q C -2.164 174.189 176.000 0.587 0.000 1.021 7 Q CA -1.140 54.970 55.803 0.513 0.000 0.785 7 Q CB 2.657 31.620 28.738 0.375 0.000 1.472 7 Q HN 0.647 nan 8.270 nan 0.000 0.411 8 L N 1.497 123.035 121.223 0.524 0.000 2.309 8 L HA 0.585 4.924 4.340 -0.001 0.000 0.282 8 L C -0.943 176.251 176.870 0.540 0.000 1.036 8 L CA -0.707 54.378 54.840 0.409 0.000 0.806 8 L CB 0.676 42.826 42.059 0.151 0.000 1.220 8 L HN 0.558 nan 8.230 nan 0.000 0.429 9 F N 2.530 122.547 119.950 0.112 0.000 2.523 9 F HA 0.623 5.150 4.527 -0.001 0.000 0.329 9 F C 0.247 176.025 175.800 -0.036 0.000 1.061 9 F CA -1.227 56.794 58.000 0.035 0.000 0.967 9 F CB 1.801 40.832 39.000 0.051 0.000 1.218 9 F HN 0.178 nan 8.300 nan 0.000 0.480 10 I N 0.127 120.641 120.570 -0.093 0.000 2.474 10 I HA 0.579 4.749 4.170 -0.001 0.000 0.294 10 I C -1.039 174.856 176.117 -0.370 0.000 1.005 10 I CA -0.885 60.301 61.300 -0.189 0.000 1.113 10 I CB 1.963 39.789 38.000 -0.291 0.000 1.289 10 I HN 0.504 nan 8.210 nan 0.000 0.436 11 Q N 6.395 126.110 119.800 -0.143 0.000 2.363 11 Q HA 0.498 4.838 4.340 -0.001 0.000 0.265 11 Q C -2.625 173.319 176.000 -0.092 0.000 1.032 11 Q CA -1.952 53.772 55.803 -0.131 0.000 0.746 11 Q CB 2.066 30.786 28.738 -0.030 0.000 1.237 11 Q HN 0.408 nan 8.270 nan 0.000 0.475 12 P HA -0.004 nan 4.420 nan 0.000 0.265 12 P C -1.214 175.908 177.300 -0.297 0.000 1.193 12 P CA 0.038 63.001 63.100 -0.228 0.000 0.765 12 P CB 0.513 32.171 31.700 -0.069 0.000 0.823 13 K N 3.958 124.062 120.400 -0.494 0.000 2.292 13 K HA 0.376 4.695 4.320 -0.001 0.000 0.270 13 K C -0.327 175.932 176.600 -0.569 0.000 1.062 13 K CA -0.296 55.576 56.287 -0.692 0.000 0.916 13 K CB 0.621 32.414 32.500 -1.177 0.000 1.166 13 K HN 0.487 nan 8.250 nan 0.000 0.458 14 L N 2.136 123.171 121.223 -0.315 0.000 2.272 14 L HA 0.219 4.558 4.340 -0.001 0.000 0.289 14 L C 0.359 177.245 176.870 0.027 0.000 1.032 14 L CA -0.962 53.804 54.840 -0.124 0.000 0.810 14 L CB 1.121 43.147 42.059 -0.055 0.000 1.205 14 L HN 0.495 nan 8.230 nan 0.000 0.422 15 D N 1.822 122.255 120.400 0.056 0.000 2.487 15 D HA 0.010 4.649 4.640 -0.001 0.000 0.243 15 D C 1.006 177.349 176.300 0.071 0.000 1.154 15 D CA -0.074 53.992 54.000 0.109 0.000 0.876 15 D CB 1.394 42.226 40.800 0.053 0.000 1.161 15 D HN 0.256 nan 8.370 nan 0.000 0.478 16 V N 4.441 124.402 119.914 0.079 0.000 2.407 16 V HA -0.219 3.900 4.120 -0.001 0.000 0.248 16 V C 2.119 178.228 176.094 0.026 0.000 1.055 16 V CA 1.388 63.722 62.300 0.057 0.000 1.049 16 V CB -0.486 31.375 31.823 0.063 0.000 0.662 16 V HN 0.679 nan 8.190 nan 0.000 0.455 17 L N -0.370 120.855 121.223 0.003 0.000 2.307 17 L HA -0.041 4.299 4.340 -0.001 0.000 0.211 17 L C 2.173 179.042 176.870 -0.002 0.000 1.099 17 L CA 1.167 56.002 54.840 -0.008 0.000 0.816 17 L CB -0.112 41.926 42.059 -0.034 0.000 0.952 17 L HN 0.531 nan 8.230 nan 0.000 0.455 18 Q N -2.063 117.738 119.800 0.001 0.000 2.089 18 Q HA 0.270 4.610 4.340 -0.001 0.000 0.227 18 Q C 1.105 177.106 176.000 0.003 0.000 0.774 18 Q CA 0.512 56.315 55.803 0.001 0.000 0.960 18 Q CB 1.103 29.839 28.738 -0.003 0.000 1.179 18 Q HN 0.170 nan 8.270 nan 0.000 0.460 19 G N 2.799 111.603 108.800 0.006 0.000 2.148 19 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.254 19 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.254 19 G C -0.112 174.779 174.900 -0.015 0.000 0.981 19 G CA 0.339 45.440 45.100 0.001 0.000 0.670 19 G HN 0.590 nan 8.290 nan 0.000 0.528 20 N N 0.322 119.012 118.700 -0.017 0.000 2.482 20 N HA 0.293 5.033 4.740 -0.001 0.000 0.260 20 N C 0.238 175.699 175.510 -0.081 0.000 1.236 20 N CA -0.366 52.663 53.050 -0.035 0.000 0.938 20 N CB 1.122 39.596 38.487 -0.022 0.000 1.128 20 N HN 0.237 nan 8.380 nan 0.000 0.448 21 I N 1.951 122.446 120.570 -0.126 0.000 2.406 21 I HA -0.061 4.108 4.170 -0.001 0.000 0.293 21 I C 1.433 177.397 176.117 -0.254 0.000 1.101 21 I CA -0.412 60.734 61.300 -0.256 0.000 1.334 21 I CB 0.807 38.590 38.000 -0.363 0.000 1.421 21 I HN 0.356 nan 8.210 nan 0.000 0.513 22 V N 5.813 125.578 119.914 -0.249 0.000 2.407 22 V HA -0.074 4.046 4.120 -0.001 0.000 0.245 22 V C 0.791 176.762 176.094 -0.206 0.000 1.041 22 V CA 1.389 63.605 62.300 -0.139 0.000 1.040 22 V CB -0.773 31.054 31.823 0.007 0.000 0.671 22 V HN 0.944 nan 8.190 nan 0.000 0.455 23 E N -1.932 118.041 120.200 -0.378 0.000 2.432 23 E HA 0.377 4.726 4.350 -0.001 0.000 0.279 23 E C -2.003 174.215 176.600 -0.636 0.000 1.099 23 E CA -0.875 55.283 56.400 -0.404 0.000 0.859 23 E CB 1.103 30.700 29.700 -0.171 0.000 1.402 23 E HN 0.093 nan 8.360 nan 0.000 0.451 24 Y N 0.261 120.263 120.300 -0.497 0.000 2.364 24 Y HA 0.365 4.915 4.550 -0.001 0.000 0.340 24 Y C 0.022 175.796 175.900 -0.211 0.000 0.975 24 Y CA -0.771 57.070 58.100 -0.431 0.000 1.089 24 Y CB 2.062 40.138 38.460 -0.641 0.000 1.192 24 Y HN 0.519 nan 8.280 nan 0.000 0.454 25 E N 3.452 123.678 120.200 0.044 0.000 2.216 25 E HA 0.375 4.724 4.350 -0.001 0.000 0.279 25 E C -1.026 175.665 176.600 0.152 0.000 0.997 25 E CA -0.678 55.782 56.400 0.101 0.000 0.817 25 E CB 0.804 30.538 29.700 0.057 0.000 1.096 25 E HN 0.465 nan 8.360 nan 0.000 0.393 26 I N 5.490 126.167 120.570 0.178 0.000 2.365 26 I HA 0.257 4.426 4.170 -0.001 0.000 0.291 26 I C -0.112 176.113 176.117 0.180 0.000 1.004 26 I CA -0.391 61.002 61.300 0.155 0.000 1.311 26 I CB 0.597 38.624 38.000 0.045 0.000 1.401 26 I HN 0.524 nan 8.210 nan 0.000 0.491 27 L N 5.981 127.339 121.223 0.224 0.000 2.386 27 L HA 0.435 4.775 4.340 -0.001 0.000 0.271 27 L C -0.563 176.491 176.870 0.307 0.000 0.993 27 L CA -0.880 54.118 54.840 0.264 0.000 0.819 27 L CB 2.417 44.609 42.059 0.223 0.000 1.294 27 L HN 0.237 nan 8.230 nan 0.000 0.414 28 L N 3.969 125.406 121.223 0.357 0.000 2.331 28 L HA 0.441 4.781 4.340 -0.001 0.000 0.278 28 L C -0.011 176.944 176.870 0.142 0.000 1.106 28 L CA 0.345 55.377 54.840 0.319 0.000 0.824 28 L CB 0.701 42.924 42.059 0.275 0.000 1.142 28 L HN 0.629 nan 8.230 nan 0.000 0.443 29 R N 1.668 122.212 120.500 0.074 0.000 2.867 29 R HA 0.366 4.706 4.340 -0.001 0.000 0.268 29 R C -0.762 175.494 176.300 -0.072 0.000 1.014 29 R CA -0.835 55.179 56.100 -0.144 0.000 0.946 29 R CB 1.836 31.781 30.300 -0.592 0.000 1.208 29 R HN 0.625 nan 8.270 nan 0.000 0.477 30 D N -0.883 119.424 120.400 -0.154 0.000 2.478 30 D HA 0.017 4.657 4.640 -0.001 0.000 0.269 30 D C 0.286 176.526 176.300 -0.100 0.000 1.232 30 D CA -0.347 53.545 54.000 -0.179 0.000 1.059 30 D CB 0.447 41.113 40.800 -0.223 0.000 1.104 30 D HN 0.450 nan 8.370 nan 0.000 0.566 31 D N -1.273 119.060 120.400 -0.111 0.000 2.434 31 D HA 0.038 4.677 4.640 -0.001 0.000 0.232 31 D C -0.059 176.224 176.300 -0.028 0.000 1.166 31 D CA -0.417 53.557 54.000 -0.042 0.000 0.830 31 D CB -0.409 40.354 40.800 -0.061 0.000 0.960 31 D HN 0.093 nan 8.370 nan 0.000 0.497 32 S N -0.147 115.529 115.700 -0.039 0.000 2.584 32 S HA 0.360 4.829 4.470 -0.001 0.000 0.270 32 S C 1.590 176.196 174.600 0.011 0.000 1.346 32 S CA -0.013 58.171 58.200 -0.027 0.000 1.018 32 S CB 1.270 64.447 63.200 -0.037 0.000 0.899 32 S HN 0.385 nan 8.310 nan 0.000 0.542 33 A N 2.323 125.149 122.820 0.008 0.000 1.869 33 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 33 A C 1.073 178.683 177.584 0.043 0.000 1.203 33 A CA 1.906 53.958 52.037 0.024 0.000 0.638 33 A CB -0.498 18.510 19.000 0.013 0.000 0.831 33 A HN 0.764 nan 8.150 nan 0.000 0.450 34 V N 1.260 121.195 119.914 0.034 0.000 2.350 34 V HA 0.503 4.623 4.120 -0.001 0.000 0.285 34 V C -2.878 173.231 176.094 0.026 0.000 1.014 34 V CA -2.614 59.716 62.300 0.050 0.000 0.831 34 V CB 1.468 33.317 31.823 0.043 0.000 1.000 34 V HN 0.225 nan 8.190 nan 0.000 0.433 35 P HA 0.393 nan 4.420 nan 0.000 0.271 35 P C -1.051 176.186 177.300 -0.104 0.000 1.216 35 P CA -0.106 62.950 63.100 -0.073 0.000 0.776 35 P CB 0.405 32.006 31.700 -0.165 0.000 0.881 36 R N 1.571 122.013 120.500 -0.097 0.000 2.888 36 R HA 0.557 4.897 4.340 -0.001 0.000 0.264 36 R C -0.850 175.441 176.300 -0.015 0.000 1.045 36 R CA -0.985 55.095 56.100 -0.032 0.000 0.962 36 R CB 0.545 30.848 30.300 0.005 0.000 1.210 36 R HN 0.196 nan 8.270 nan 0.000 0.479 37 F N 3.318 123.234 119.950 -0.057 0.000 2.578 37 F HA 0.183 4.709 4.527 -0.001 0.000 0.381 37 F C -1.885 173.919 175.800 0.007 0.000 1.069 37 F CA -1.816 56.181 58.000 -0.005 0.000 1.231 37 F CB 0.832 39.848 39.000 0.027 0.000 1.086 37 F HN 0.381 nan 8.300 nan 0.000 0.564 38 P HA 0.046 nan 4.420 nan 0.000 0.232 38 P C 0.504 177.570 177.300 -0.390 0.000 1.814 38 P CA -0.044 62.813 63.100 -0.404 0.000 1.085 38 P CB 0.790 32.269 31.700 -0.368 0.000 1.901 39 L N 3.589 124.757 121.223 -0.093 0.000 1.976 39 L HA -0.206 4.134 4.340 -0.001 0.000 0.209 39 L C 2.546 179.402 176.870 -0.024 0.000 1.071 39 L CA 2.772 57.685 54.840 0.121 0.000 0.746 39 L CB -1.243 41.007 42.059 0.319 0.000 0.890 39 L HN 0.247 nan 8.230 nan 0.000 0.432 40 S N -0.857 114.821 115.700 -0.037 0.000 2.365 40 S HA -0.268 4.201 4.470 -0.001 0.000 0.225 40 S C 1.808 176.340 174.600 -0.114 0.000 1.039 40 S CA 1.485 59.645 58.200 -0.067 0.000 1.033 40 S CB -0.927 62.239 63.200 -0.057 0.000 0.887 40 S HN 0.585 nan 8.310 nan 0.000 0.447 41 E N 1.350 121.457 120.200 -0.154 0.000 2.085 41 E HA -0.037 4.312 4.350 -0.001 0.000 0.194 41 E C 2.001 178.575 176.600 -0.044 0.000 0.994 41 E CA 1.097 57.398 56.400 -0.164 0.000 0.801 41 E CB -0.497 28.962 29.700 -0.402 0.000 0.743 41 E HN 0.484 nan 8.360 nan 0.000 0.453 42 L N 1.220 122.396 121.223 -0.080 0.000 2.093 42 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 42 L C 1.726 178.413 176.870 -0.306 0.000 1.085 42 L CA 1.778 56.481 54.840 -0.229 0.000 0.755 42 L CB -0.224 41.643 42.059 -0.321 0.000 0.904 42 L HN 0.073 nan 8.230 nan 0.000 0.435 43 E N -0.381 119.633 120.200 -0.310 0.000 2.153 43 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 43 E C 2.134 178.646 176.600 -0.147 0.000 0.988 43 E CA 1.032 57.249 56.400 -0.304 0.000 0.811 43 E CB -0.247 29.310 29.700 -0.238 0.000 0.746 43 E HN 0.659 nan 8.360 nan 0.000 0.466 44 A N 0.988 123.747 122.820 -0.102 0.000 1.930 44 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 44 A C 2.477 180.049 177.584 -0.021 0.000 1.175 44 A CA 0.915 52.921 52.037 -0.051 0.000 0.627 44 A CB -0.504 18.466 19.000 -0.049 0.000 0.815 44 A HN 0.107 nan 8.150 nan 0.000 0.443 45 V N -0.520 119.374 119.914 -0.035 0.000 2.358 45 V HA -0.192 3.927 4.120 -0.001 0.000 0.246 45 V C 2.438 178.584 176.094 0.087 0.000 1.047 45 V CA 1.861 64.164 62.300 0.005 0.000 1.035 45 V CB -0.531 31.224 31.823 -0.115 0.000 0.658 45 V HN 0.569 nan 8.190 nan 0.000 0.452 46 L N 0.451 121.689 121.223 0.025 0.000 2.275 46 L HA 0.029 4.369 4.340 -0.001 0.000 0.215 46 L C 2.122 179.092 176.870 0.167 0.000 1.119 46 L CA 1.928 56.831 54.840 0.104 0.000 0.790 46 L CB -0.511 41.519 42.059 -0.048 0.000 0.919 46 L HN 0.239 nan 8.230 nan 0.000 0.443 47 A N -2.014 120.859 122.820 0.088 0.000 2.275 47 A HA 0.078 4.398 4.320 -0.001 0.000 0.212 47 A C 0.440 178.097 177.584 0.123 0.000 1.201 47 A CA 0.174 52.263 52.037 0.087 0.000 0.843 47 A CB -0.296 18.720 19.000 0.026 0.000 0.873 47 A HN 0.393 nan 8.150 nan 0.000 0.492 48 D N -0.571 119.916 120.400 0.145 0.000 2.575 48 D HA 0.132 4.771 4.640 -0.001 0.000 0.250 48 D C 0.452 176.809 176.300 0.095 0.000 1.279 48 D CA -0.287 53.781 54.000 0.113 0.000 0.925 48 D CB 1.257 42.095 40.800 0.063 0.000 1.261 48 D HN 0.253 nan 8.370 nan 0.000 0.567 49 E N 2.559 122.816 120.200 0.094 0.000 2.097 49 E HA -0.233 4.117 4.350 -0.001 0.000 0.196 49 E C 0.982 177.545 176.600 -0.062 0.000 1.000 49 E CA 1.520 57.878 56.400 -0.070 0.000 0.804 49 E CB 0.384 30.099 29.700 0.026 0.000 0.740 49 E HN 0.552 nan 8.360 nan 0.000 0.454 50 E N 0.113 120.311 120.200 -0.003 0.000 2.077 50 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 50 E C 2.193 178.803 176.600 0.016 0.000 0.989 50 E CA 1.191 57.594 56.400 0.004 0.000 0.800 50 E CB -0.027 29.680 29.700 0.011 0.000 0.746 50 E HN 0.319 nan 8.360 nan 0.000 0.452 51 L N -0.439 120.805 121.223 0.035 0.000 2.109 51 L HA -0.156 4.184 4.340 -0.001 0.000 0.207 51 L C 2.373 179.290 176.870 0.079 0.000 1.086 51 L CA 0.884 55.758 54.840 0.055 0.000 0.760 51 L CB -0.360 41.734 42.059 0.059 0.000 0.910 51 L HN 0.199 nan 8.230 nan 0.000 0.437 52 Y N 0.550 120.799 120.300 -0.084 0.000 2.274 52 Y HA -0.270 4.279 4.550 -0.001 0.000 0.290 52 Y C 2.310 178.203 175.900 -0.012 0.000 1.145 52 Y CA 1.379 59.420 58.100 -0.098 0.000 1.203 52 Y CB -0.003 38.183 38.460 -0.457 0.000 0.984 52 Y HN 0.067 nan 8.280 nan 0.000 0.533 53 L N 0.387 121.582 121.223 -0.047 0.000 2.027 53 L HA -0.057 4.283 4.340 -0.001 0.000 0.206 53 L C 2.437 179.271 176.870 -0.059 0.000 1.074 53 L CA 2.152 56.958 54.840 -0.057 0.000 0.745 53 L CB -1.326 40.722 42.059 -0.018 0.000 0.898 53 L HN 0.182 nan 8.230 nan 0.000 0.433 54 A N -0.729 122.082 122.820 -0.015 0.000 1.908 54 A HA -0.273 4.046 4.320 -0.001 0.000 0.218 54 A C 2.289 179.885 177.584 0.020 0.000 1.181 54 A CA 1.943 53.987 52.037 0.012 0.000 0.627 54 A CB -1.263 17.758 19.000 0.035 0.000 0.818 54 A HN 0.602 nan 8.150 nan 0.000 0.445 55 F N 1.333 121.199 119.950 -0.140 0.000 2.102 55 F HA -0.155 4.371 4.527 -0.001 0.000 0.298 55 F C 2.484 178.202 175.800 -0.136 0.000 1.105 55 F CA 1.980 59.890 58.000 -0.151 0.000 1.239 55 F CB -0.537 38.287 39.000 -0.293 0.000 0.991 55 F HN 0.181 nan 8.300 nan 0.000 0.474 56 S N 0.245 115.690 115.700 -0.424 0.000 2.370 56 S HA -0.222 4.247 4.470 -0.001 0.000 0.226 56 S C 1.820 176.168 174.600 -0.419 0.000 1.033 56 S CA 1.652 59.534 58.200 -0.531 0.000 1.011 56 S CB -0.459 62.560 63.200 -0.302 0.000 0.852 56 S HN 0.546 nan 8.310 nan 0.000 0.457 57 E N -0.361 119.717 120.200 -0.204 0.000 2.072 57 E HA -0.186 4.164 4.350 -0.001 0.000 0.191 57 E C 1.771 178.267 176.600 -0.173 0.000 0.985 57 E CA 1.121 57.440 56.400 -0.135 0.000 0.801 57 E CB -0.169 29.506 29.700 -0.041 0.000 0.750 57 E HN 0.725 nan 8.360 nan 0.000 0.452 58 W N 0.881 121.992 121.300 -0.315 0.000 2.355 58 W HA -0.223 4.436 4.660 -0.001 0.000 0.309 58 W C 1.938 178.212 176.519 -0.407 0.000 1.206 58 W CA 1.328 58.492 57.345 -0.302 0.000 1.284 58 W CB -0.473 28.834 29.460 -0.256 0.000 1.145 58 W HN 0.037 nan 8.180 nan 0.000 0.502 59 F N 1.899 121.276 119.950 -0.955 0.000 2.146 59 F HA -0.159 4.368 4.527 -0.001 0.000 0.298 59 F C 2.793 177.968 175.800 -1.042 0.000 1.096 59 F CA 2.673 59.861 58.000 -1.353 0.000 1.275 59 F CB -0.875 37.339 39.000 -1.310 0.000 1.008 59 F HN -0.031 nan 8.300 nan 0.000 0.480 60 S N -0.638 114.561 115.700 -0.834 0.000 2.383 60 S HA -0.195 4.274 4.470 -0.001 0.000 0.227 60 S C 1.946 176.260 174.600 -0.477 0.000 1.026 60 S CA 1.180 58.996 58.200 -0.640 0.000 0.981 60 S CB -0.632 62.304 63.200 -0.440 0.000 0.818 60 S HN 0.447 nan 8.310 nan 0.000 0.472 61 E N 2.280 122.201 120.200 -0.465 0.000 2.072 61 E HA 0.106 4.455 4.350 -0.001 0.000 0.191 61 E C 2.105 178.423 176.600 -0.470 0.000 0.985 61 E CA 1.381 57.554 56.400 -0.379 0.000 0.801 61 E CB -0.865 28.668 29.700 -0.279 0.000 0.750 61 E HN 0.602 nan 8.360 nan 0.000 0.452 62 A N -0.119 122.274 122.820 -0.712 0.000 1.930 62 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 62 A C 2.147 179.397 177.584 -0.557 0.000 1.175 62 A CA 1.386 53.009 52.037 -0.689 0.000 0.627 62 A CB -0.832 17.524 19.000 -1.072 0.000 0.815 62 A HN 0.424 nan 8.150 nan 0.000 0.443 63 F N 0.179 119.590 119.950 -0.898 0.000 2.163 63 F HA -0.047 4.479 4.527 -0.001 0.000 0.297 63 F C 1.745 177.237 175.800 -0.513 0.000 1.094 63 F CA 1.196 58.735 58.000 -0.768 0.000 1.290 63 F CB -0.566 37.855 39.000 -0.964 0.000 1.017 63 F HN 0.181 nan 8.300 nan 0.000 0.483 64 L N 0.799 121.687 121.223 -0.559 0.000 2.079 64 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 64 L C 1.985 178.600 176.870 -0.424 0.000 1.081 64 L CA 2.047 56.571 54.840 -0.527 0.000 0.752 64 L CB -1.128 40.730 42.059 -0.335 0.000 0.896 64 L HN 0.034 nan 8.230 nan 0.000 0.433 65 D N -0.857 119.333 120.400 -0.350 0.000 2.123 65 D HA -0.176 4.464 4.640 -0.001 0.000 0.196 65 D C 2.330 178.465 176.300 -0.275 0.000 0.992 65 D CA 1.719 55.556 54.000 -0.270 0.000 0.833 65 D CB -0.323 40.340 40.800 -0.228 0.000 0.954 65 D HN 0.280 nan 8.370 nan 0.000 0.455 66 V N 1.114 120.840 119.914 -0.314 0.000 2.287 66 V HA -0.234 3.885 4.120 -0.001 0.000 0.248 66 V C 2.709 178.555 176.094 -0.412 0.000 1.053 66 V CA 1.189 63.318 62.300 -0.286 0.000 1.027 66 V CB -0.576 31.055 31.823 -0.319 0.000 0.646 66 V HN 0.197 nan 8.190 nan 0.000 0.447 67 L N -0.515 120.314 121.223 -0.657 0.000 2.042 67 L HA -0.249 4.091 4.340 -0.001 0.000 0.210 67 L C 2.620 179.330 176.870 -0.266 0.000 1.076 67 L CA 1.847 56.349 54.840 -0.563 0.000 0.749 67 L CB -0.620 41.044 42.059 -0.658 0.000 0.893 67 L HN 0.303 nan 8.230 nan 0.000 0.432 68 K N -0.105 120.139 120.400 -0.261 0.000 2.097 68 K HA -0.216 4.104 4.320 -0.001 0.000 0.206 68 K C 2.182 178.677 176.600 -0.175 0.000 1.049 68 K CA 1.241 57.418 56.287 -0.183 0.000 0.933 68 K CB -0.078 32.315 32.500 -0.178 0.000 0.717 68 K HN 0.170 nan 8.250 nan 0.000 0.442 69 K N 0.164 120.425 120.400 -0.231 0.000 2.155 69 K HA -0.091 4.228 4.320 -0.001 0.000 0.203 69 K C -0.162 176.129 176.600 -0.515 0.000 1.052 69 K CA 1.035 57.100 56.287 -0.371 0.000 0.948 69 K CB 0.249 32.486 32.500 -0.438 0.000 0.728 69 K HN 0.071 nan 8.250 nan 0.000 0.448 70 Y N 0.736 121.010 120.300 -0.042 0.000 2.919 70 Y HA 0.259 4.808 4.550 -0.001 0.000 0.341 70 Y C -1.990 173.977 175.900 0.112 0.000 1.045 70 Y CA -2.260 55.887 58.100 0.078 0.000 1.218 70 Y CB 1.429 40.025 38.460 0.226 0.000 1.137 70 Y HN 0.115 nan 8.280 nan 0.000 0.577 71 P HA 0.016 nan 4.420 nan 0.000 0.241 71 P C -0.142 177.239 177.300 0.135 0.000 1.191 71 P CA 0.877 64.034 63.100 0.095 0.000 0.771 71 P CB 0.425 32.143 31.700 0.030 0.000 0.929 72 N N -0.496 118.307 118.700 0.172 0.000 2.236 72 N HA 0.065 4.805 4.740 -0.001 0.000 0.196 72 N C -0.009 175.595 175.510 0.157 0.000 1.114 72 N CA -0.141 52.996 53.050 0.146 0.000 0.859 72 N CB 0.306 38.866 38.487 0.122 0.000 0.982 72 N HN 0.102 nan 8.380 nan 0.000 0.493 73 D N 0.504 121.034 120.400 0.217 0.000 2.350 73 D HA 0.180 4.819 4.640 -0.001 0.000 0.238 73 D C -0.407 175.957 176.300 0.107 0.000 0.989 73 D CA -0.546 53.542 54.000 0.146 0.000 0.921 73 D CB 2.007 42.920 40.800 0.188 0.000 1.297 73 D HN -0.022 nan 8.370 nan 0.000 0.490 74 R N 0.802 121.290 120.500 -0.019 0.000 2.357 74 R HA 0.367 4.706 4.340 -0.001 0.000 0.296 74 R C -1.185 175.016 176.300 -0.165 0.000 1.052 74 R CA -0.193 55.908 56.100 0.002 0.000 0.988 74 R CB 0.375 30.677 30.300 0.002 0.000 1.025 74 R HN 0.204 nan 8.270 nan 0.000 0.469 75 F N 2.263 122.327 119.950 0.190 0.000 2.495 75 F HA 0.513 5.040 4.527 -0.001 0.000 0.327 75 F C 0.155 176.087 175.800 0.221 0.000 1.103 75 F CA -0.644 57.507 58.000 0.252 0.000 0.949 75 F CB 2.251 41.498 39.000 0.412 0.000 1.142 75 F HN 0.597 nan 8.300 nan 0.000 0.457 76 A N 5.197 128.182 122.820 0.274 0.000 2.276 76 A HA 0.808 5.128 4.320 -0.001 0.000 0.316 76 A C -0.523 177.156 177.584 0.159 0.000 1.229 76 A CA -0.560 51.600 52.037 0.205 0.000 0.851 76 A CB 0.192 19.281 19.000 0.148 0.000 1.165 76 A HN 0.762 nan 8.150 nan 0.000 0.513 77 I N -0.197 120.439 120.570 0.110 0.000 2.693 77 I HA 0.550 4.719 4.170 -0.001 0.000 0.303 77 I C -0.764 175.409 176.117 0.094 0.000 1.025 77 I CA -1.107 60.225 61.300 0.054 0.000 1.086 77 I CB 2.125 40.102 38.000 -0.037 0.000 1.268 77 I HN 0.392 nan 8.210 nan 0.000 0.440 78 N N 5.258 124.021 118.700 0.104 0.000 2.425 78 N HA 0.571 5.310 4.740 -0.001 0.000 0.268 78 N C -1.084 174.486 175.510 0.100 0.000 0.991 78 N CA -0.240 52.870 53.050 0.100 0.000 0.931 78 N CB 2.334 40.893 38.487 0.120 0.000 1.130 78 N HN 0.559 nan 8.380 nan 0.000 0.493 79 I N 1.412 122.033 120.570 0.086 0.000 2.466 79 I HA 0.334 4.503 4.170 -0.001 0.000 0.289 79 I C 0.157 176.335 176.117 0.102 0.000 1.026 79 I CA -0.970 60.391 61.300 0.103 0.000 1.078 79 I CB 1.864 39.894 38.000 0.049 0.000 1.249 79 I HN 0.369 nan 8.210 nan 0.000 0.429 80 A N 8.017 130.937 122.820 0.167 0.000 2.425 80 A HA 0.429 4.748 4.320 -0.001 0.000 0.249 80 A C -1.767 175.887 177.584 0.117 0.000 1.084 80 A CA -1.117 51.015 52.037 0.157 0.000 0.781 80 A CB -0.006 19.207 19.000 0.356 0.000 1.019 80 A HN 0.534 nan 8.150 nan 0.000 0.490 81 P HA -0.166 nan 4.420 nan 0.000 0.218 81 P C 0.919 178.237 177.300 0.030 0.000 1.148 81 P CA 1.299 64.420 63.100 0.035 0.000 0.822 81 P CB 0.143 31.886 31.700 0.072 0.000 0.784 82 Q N -0.422 119.479 119.800 0.169 0.000 2.291 82 Q HA -0.139 4.200 4.340 -0.001 0.000 0.206 82 Q C 2.197 178.313 176.000 0.193 0.000 0.976 82 Q CA 1.195 57.179 55.803 0.302 0.000 0.875 82 Q CB -0.920 28.007 28.738 0.315 0.000 0.927 82 Q HN 0.426 nan 8.270 nan 0.000 0.450 83 Q N -0.039 119.850 119.800 0.147 0.000 2.234 83 Q HA -0.098 4.242 4.340 -0.001 0.000 0.206 83 Q C 1.521 177.574 176.000 0.088 0.000 0.980 83 Q CA 0.825 56.706 55.803 0.130 0.000 0.869 83 Q CB -0.097 28.798 28.738 0.261 0.000 0.912 83 Q HN 0.433 nan 8.270 nan 0.000 0.436 84 L N -0.741 120.463 121.223 -0.031 0.000 2.551 84 L HA -0.061 4.279 4.340 -0.001 0.000 0.228 84 L C 1.193 178.036 176.870 -0.046 0.000 1.153 84 L CA 0.258 55.042 54.840 -0.093 0.000 0.851 84 L CB -0.149 41.785 42.059 -0.208 0.000 0.959 84 L HN 0.176 nan 8.230 nan 0.000 0.451 85 F N -1.295 118.674 119.950 0.033 0.000 2.748 85 F HA -0.005 4.522 4.527 -0.001 0.000 0.299 85 F C 0.554 176.326 175.800 -0.046 0.000 1.154 85 F CA -0.013 57.908 58.000 -0.132 0.000 1.446 85 F CB -0.213 38.503 39.000 -0.472 0.000 1.112 85 F HN -0.071 nan 8.300 nan 0.000 0.584 86 Y N 0.666 121.110 120.300 0.240 0.000 2.328 86 Y HA 0.238 4.787 4.550 -0.001 0.000 0.337 86 Y C 1.485 177.525 175.900 0.234 0.000 1.008 86 Y CA -1.779 56.453 58.100 0.220 0.000 1.129 86 Y CB 0.633 39.105 38.460 0.021 0.000 1.185 86 Y HN -0.037 nan 8.280 nan 0.000 0.476 87 I N -0.575 120.239 120.570 0.406 0.000 2.454 87 I HA -0.129 4.040 4.170 -0.001 0.000 0.254 87 I C 1.835 178.110 176.117 0.264 0.000 1.156 87 I CA 1.694 63.160 61.300 0.277 0.000 1.433 87 I CB -0.661 37.472 38.000 0.222 0.000 1.082 87 I HN 0.637 nan 8.210 nan 0.000 0.432 88 E N 1.993 122.388 120.200 0.326 0.000 2.160 88 E HA -0.194 4.156 4.350 -0.001 0.000 0.195 88 E C 2.080 178.921 176.600 0.401 0.000 0.991 88 E CA 2.255 58.864 56.400 0.349 0.000 0.810 88 E CB -1.633 28.281 29.700 0.356 0.000 0.742 88 E HN 0.696 nan 8.360 nan 0.000 0.466 89 T N 0.972 115.747 114.554 0.369 0.000 2.708 89 T HA -0.077 4.273 4.350 -0.001 0.000 0.266 89 T C 1.900 176.339 174.700 -0.435 0.000 1.037 89 T CA 1.230 63.340 62.100 0.016 0.000 1.146 89 T CB -0.140 68.821 68.868 0.154 0.000 0.865 89 T HN 0.270 nan 8.240 nan 0.000 0.435 90 L N 0.497 121.639 121.223 -0.136 0.000 2.156 90 L HA 0.004 4.343 4.340 -0.001 0.000 0.208 90 L C 2.299 179.133 176.870 -0.061 0.000 1.095 90 L CA 1.741 56.490 54.840 -0.152 0.000 0.770 90 L CB -1.384 40.639 42.059 -0.060 0.000 0.914 90 L HN 0.430 nan 8.230 nan 0.000 0.439 91 H N 0.143 119.198 119.070 -0.025 0.000 2.353 91 H HA -0.221 4.335 4.556 -0.001 0.000 0.300 91 H C 2.299 177.698 175.328 0.118 0.000 1.090 91 H CA 2.285 58.370 56.048 0.062 0.000 1.327 91 H CB -0.116 29.720 29.762 0.124 0.000 1.383 91 H HN 0.433 nan 8.280 nan 0.000 0.508 92 W N 0.153 121.563 121.300 0.183 0.000 2.584 92 W HA 0.021 4.680 4.660 -0.001 0.000 0.264 92 W C 0.904 177.474 176.519 0.085 0.000 1.264 92 W CA 0.134 57.539 57.345 0.100 0.000 1.306 92 W CB -0.668 28.878 29.460 0.144 0.000 1.110 92 W HN 0.211 nan 8.180 nan 0.000 0.606 93 L N 1.204 122.232 121.223 -0.324 0.000 2.141 93 L HA -0.176 4.163 4.340 -0.001 0.000 0.209 93 L C 2.693 179.626 176.870 0.105 0.000 1.094 93 L CA 1.832 56.548 54.840 -0.206 0.000 0.763 93 L CB -0.814 40.941 42.059 -0.507 0.000 0.908 93 L HN 0.011 nan 8.230 nan 0.000 0.437 94 D N 0.179 120.584 120.400 0.008 0.000 2.149 94 D HA -0.175 4.465 4.640 -0.001 0.000 0.201 94 D C 1.827 178.130 176.300 0.006 0.000 0.972 94 D CA 0.920 54.926 54.000 0.010 0.000 0.835 94 D CB 0.344 41.107 40.800 -0.062 0.000 0.966 94 D HN 0.117 nan 8.370 nan 0.000 0.476 95 K N 0.426 120.817 120.400 -0.015 0.000 2.288 95 K HA 0.019 4.338 4.320 -0.001 0.000 0.201 95 K C 1.920 178.559 176.600 0.065 0.000 1.048 95 K CA 0.205 56.490 56.287 -0.004 0.000 0.956 95 K CB -0.075 32.407 32.500 -0.029 0.000 0.746 95 K HN 0.358 nan 8.250 nan 0.000 0.461 96 L N 1.461 122.781 121.223 0.161 0.000 2.611 96 L HA 0.090 4.430 4.340 -0.001 0.000 0.229 96 L C 1.907 178.851 176.870 0.124 0.000 1.137 96 L CA 0.030 54.966 54.840 0.159 0.000 0.901 96 L CB -0.180 42.063 42.059 0.306 0.000 1.098 96 L HN 0.163 nan 8.230 nan 0.000 0.456 97 K N 0.138 120.589 120.400 0.085 0.000 2.283 97 K HA -0.106 4.214 4.320 -0.001 0.000 0.202 97 K C 1.981 178.541 176.600 -0.068 0.000 1.048 97 K CA 1.429 57.700 56.287 -0.026 0.000 0.948 97 K CB -0.222 32.278 32.500 -0.001 0.000 0.742 97 K HN 0.259 nan 8.250 nan 0.000 0.458 98 S N 0.810 116.501 115.700 -0.016 0.000 2.469 98 S HA -0.065 4.405 4.470 -0.001 0.000 0.238 98 S C 1.199 175.843 174.600 0.073 0.000 0.998 98 S CA 0.681 58.894 58.200 0.022 0.000 0.957 98 S CB -0.035 63.173 63.200 0.013 0.000 0.764 98 S HN 0.330 nan 8.310 nan 0.000 0.514 99 E N 1.479 121.648 120.200 -0.052 0.000 2.501 99 E HA 0.156 4.505 4.350 -0.001 0.000 0.201 99 E C 1.775 178.156 176.600 -0.367 0.000 1.016 99 E CA 0.608 56.879 56.400 -0.217 0.000 0.920 99 E CB 0.236 29.825 29.700 -0.184 0.000 1.023 99 E HN 0.754 nan 8.360 nan 0.000 0.474 100 S N 0.696 116.183 115.700 -0.355 0.000 2.442 100 S HA -0.211 4.258 4.470 -0.001 0.000 0.236 100 S C 1.819 176.195 174.600 -0.372 0.000 1.007 100 S CA 1.359 59.179 58.200 -0.633 0.000 0.965 100 S CB -0.794 61.663 63.200 -1.239 0.000 0.773 100 S HN 0.553 nan 8.310 nan 0.000 0.504 101 H N 1.894 120.841 119.070 -0.206 0.000 2.545 101 H HA 0.127 4.683 4.556 -0.001 0.000 0.282 101 H C 1.747 176.991 175.328 -0.140 0.000 1.020 101 H CA 1.140 57.093 56.048 -0.159 0.000 1.243 101 H CB -0.328 29.374 29.762 -0.100 0.000 1.377 101 H HN 0.695 nan 8.280 nan 0.000 0.581 102 R N 0.569 120.785 120.500 -0.474 0.000 2.629 102 R HA 0.355 4.695 4.340 -0.001 0.000 0.408 102 R C -0.882 175.416 176.300 -0.004 0.000 1.057 102 R CA -0.271 55.705 56.100 -0.207 0.000 1.119 102 R CB 0.155 30.355 30.300 -0.167 0.000 1.403 102 R HN 0.240 nan 8.270 nan 0.000 0.576 103 I N 1.089 121.681 120.570 0.036 0.000 2.509 103 I HA 0.290 4.460 4.170 -0.001 0.000 0.293 103 I C -0.535 175.757 176.117 0.291 0.000 1.020 103 I CA -0.950 60.526 61.300 0.294 0.000 1.088 103 I CB 2.604 40.919 38.000 0.526 0.000 1.267 103 I HN -0.033 nan 8.210 nan 0.000 0.430 104 T N 5.243 119.973 114.554 0.293 0.000 2.771 104 T HA 0.369 4.718 4.350 -0.001 0.000 0.281 104 T C -0.242 174.603 174.700 0.241 0.000 0.982 104 T CA -0.420 61.852 62.100 0.286 0.000 0.978 104 T CB 1.475 70.495 68.868 0.254 0.000 0.930 104 T HN 0.158 nan 8.240 nan 0.000 0.447 105 V N 5.148 125.182 119.914 0.199 0.000 2.368 105 V HA 0.222 4.341 4.120 -0.001 0.000 0.266 105 V C 0.667 176.821 176.094 0.100 0.000 1.045 105 V CA -0.430 61.923 62.300 0.088 0.000 0.899 105 V CB 0.367 32.166 31.823 -0.039 0.000 1.006 105 V HN 0.837 nan 8.190 nan 0.000 0.470 109 E N 0.317 120.428 120.200 -0.149 0.000 2.489 109 E HA 0.048 4.398 4.350 -0.001 0.000 0.193 109 E C -0.517 175.949 176.600 -0.223 0.000 1.057 109 E CA -0.120 56.176 56.400 -0.174 0.000 0.866 109 E CB -0.159 29.411 29.700 -0.217 0.000 0.916 109 E HN 0.670 nan 8.360 nan 0.000 0.500 110 D N 1.788 122.001 120.400 -0.311 0.000 2.506 110 D HA 0.022 4.661 4.640 -0.001 0.000 0.234 110 D C 0.238 176.244 176.300 -0.490 0.000 1.143 110 D CA 0.523 54.173 54.000 -0.584 0.000 0.871 110 D CB 0.958 41.107 40.800 -1.085 0.000 1.190 110 D HN 0.223 nan 8.370 nan 0.000 0.459 111 I N 2.973 123.251 120.570 -0.486 0.000 2.479 111 I HA 0.149 4.318 4.170 -0.001 0.000 0.279 111 I C -0.269 175.757 176.117 -0.152 0.000 1.102 111 I CA -0.534 60.617 61.300 -0.248 0.000 1.196 111 I CB -0.058 37.866 38.000 -0.126 0.000 1.427 111 I HN -0.002 nan 8.210 nan 0.000 0.503 112 F N 1.959 121.923 119.950 0.024 0.000 2.411 112 F HA 0.354 4.881 4.527 -0.001 0.000 0.324 112 F C 1.007 176.802 175.800 -0.007 0.000 1.086 112 F CA -1.086 56.926 58.000 0.019 0.000 1.028 112 F CB 0.486 39.510 39.000 0.039 0.000 1.284 112 F HN 0.257 nan 8.300 nan 0.000 0.501 113 D N 0.961 121.479 120.400 0.197 0.000 2.425 113 D HA 0.128 4.768 4.640 -0.001 0.000 0.247 113 D C -0.181 176.111 176.300 -0.013 0.000 1.147 113 D CA 0.092 54.119 54.000 0.045 0.000 0.879 113 D CB 1.145 41.953 40.800 0.013 0.000 1.179 113 D HN 0.022 nan 8.370 nan 0.000 0.456 114 V N 4.800 124.634 119.914 -0.133 0.000 2.637 114 V HA 0.067 4.187 4.120 -0.001 0.000 0.296 114 V C -1.785 174.112 176.094 -0.328 0.000 1.046 114 V CA -1.195 60.912 62.300 -0.322 0.000 1.066 114 V CB 0.677 32.138 31.823 -0.604 0.000 0.968 114 V HN 0.435 nan 8.190 nan 0.000 0.483 115 P HA -0.009 nan 4.420 nan 0.000 0.264 115 P C 1.007 178.137 177.300 -0.284 0.000 1.179 115 P CA 0.607 63.523 63.100 -0.306 0.000 0.763 115 P CB 0.499 31.835 31.700 -0.607 0.000 0.806 116 G N 2.299 111.058 108.800 -0.068 0.000 2.443 116 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.219 116 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.219 116 G C 1.131 176.002 174.900 -0.048 0.000 1.131 116 G CA 0.393 45.456 45.100 -0.061 0.000 0.775 116 G HN 0.739 nan 8.290 nan 0.000 0.547 117 H N -0.182 118.839 119.070 -0.082 0.000 2.559 117 H HA 0.194 4.750 4.556 -0.001 0.000 0.273 117 H C 1.003 176.309 175.328 -0.037 0.000 1.000 117 H CA 0.827 56.864 56.048 -0.018 0.000 1.195 117 H CB 0.214 29.987 29.762 0.017 0.000 1.368 117 H HN 0.181 nan 8.280 nan 0.000 0.592 118 K N 0.847 120.815 120.400 -0.719 0.000 2.402 118 K HA 0.218 4.538 4.320 -0.001 0.000 0.204 118 K C 1.720 177.873 176.600 -0.745 0.000 1.056 118 K CA -0.227 55.566 56.287 -0.822 0.000 1.069 118 K CB 0.732 32.532 32.500 -1.168 0.000 0.888 118 K HN 0.268 nan 8.250 nan 0.000 0.546 119 R N 0.816 121.036 120.500 -0.466 0.000 2.189 119 R HA -0.070 4.269 4.340 -0.001 0.000 0.223 119 R C 1.995 178.138 176.300 -0.262 0.000 1.092 119 R CA 1.014 56.902 56.100 -0.353 0.000 0.989 119 R CB -0.200 29.968 30.300 -0.221 0.000 0.876 119 R HN 0.412 nan 8.270 nan 0.000 0.457 120 H N 0.394 119.355 119.070 -0.183 0.000 2.489 120 H HA -0.018 4.538 4.556 -0.001 0.000 0.293 120 H C 0.473 175.734 175.328 -0.112 0.000 1.066 120 H CA 0.350 56.326 56.048 -0.120 0.000 1.305 120 H CB -0.398 29.311 29.762 -0.088 0.000 1.386 120 H HN 0.082 nan 8.280 nan 0.000 0.551 121 L N 3.477 124.279 121.223 -0.701 0.000 2.453 121 L HA -0.025 4.314 4.340 -0.001 0.000 0.272 121 L C 0.784 177.529 176.870 -0.208 0.000 1.182 121 L CA -0.282 54.315 54.840 -0.404 0.000 0.858 121 L CB 0.367 42.177 42.059 -0.416 0.000 1.120 121 L HN 0.366 nan 8.230 nan 0.000 0.474 122 N N 2.421 121.060 118.700 -0.101 0.000 2.288 122 N HA 0.104 4.844 4.740 -0.001 0.000 0.237 122 N C 0.731 176.212 175.510 -0.049 0.000 1.311 122 N CA 0.246 53.259 53.050 -0.061 0.000 0.909 122 N CB 0.637 39.109 38.487 -0.025 0.000 1.167 122 N HN 0.613 nan 8.380 nan 0.000 0.476 123 A N 0.317 123.119 122.820 -0.029 0.000 1.933 123 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 123 A C 1.819 179.415 177.584 0.020 0.000 1.175 123 A CA 1.374 53.406 52.037 -0.009 0.000 0.628 123 A CB -0.822 18.173 19.000 -0.009 0.000 0.814 123 A HN 0.760 nan 8.150 nan 0.000 0.444 124 N N 0.484 119.196 118.700 0.020 0.000 2.188 124 N HA -0.104 4.636 4.740 -0.001 0.000 0.184 124 N C 1.022 176.566 175.510 0.058 0.000 1.018 124 N CA 1.488 54.561 53.050 0.038 0.000 0.858 124 N CB -0.399 38.106 38.487 0.031 0.000 0.989 124 N HN 0.433 nan 8.380 nan 0.000 0.426 125 D N 0.896 121.324 120.400 0.047 0.000 2.149 125 D HA -0.033 4.606 4.640 -0.001 0.000 0.201 125 D C 1.756 178.130 176.300 0.123 0.000 0.972 125 D CA 0.721 54.764 54.000 0.072 0.000 0.835 125 D CB 0.035 40.859 40.800 0.040 0.000 0.966 125 D HN 0.287 nan 8.370 nan 0.000 0.476 126 K N 0.568 121.024 120.400 0.094 0.000 2.032 126 K HA -0.106 4.214 4.320 -0.001 0.000 0.209 126 K C 1.791 178.543 176.600 0.254 0.000 1.048 126 K CA 0.840 57.256 56.287 0.215 0.000 0.927 126 K CB -0.028 32.558 32.500 0.143 0.000 0.712 126 K HN 0.034 nan 8.250 nan 0.000 0.441 127 N N 0.867 119.665 118.700 0.162 0.000 2.120 127 N HA -0.130 4.610 4.740 -0.001 0.000 0.188 127 N C 1.721 177.314 175.510 0.139 0.000 1.024 127 N CA 1.318 54.456 53.050 0.146 0.000 0.852 127 N CB -0.331 38.221 38.487 0.108 0.000 1.003 127 N HN 0.194 nan 8.380 nan 0.000 0.424 128 A N 0.522 123.421 122.820 0.131 0.000 1.908 128 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 128 A C 2.160 179.800 177.584 0.094 0.000 1.181 128 A CA 1.033 53.133 52.037 0.104 0.000 0.627 128 A CB -1.032 18.026 19.000 0.096 0.000 0.818 128 A HN 0.317 nan 8.150 nan 0.000 0.445 129 F N 0.490 120.439 119.950 -0.000 0.000 2.095 129 F HA -0.175 4.352 4.527 -0.001 0.000 0.298 129 F C 2.019 177.716 175.800 -0.171 0.000 1.104 129 F CA 1.979 59.949 58.000 -0.051 0.000 1.232 129 F CB -0.151 38.866 39.000 0.029 0.000 0.987 129 F HN 0.177 nan 8.300 nan 0.000 0.475 130 I N -0.273 120.330 120.570 0.055 0.000 2.286 130 I HA -0.263 3.906 4.170 -0.001 0.000 0.248 130 I C 2.236 178.257 176.117 -0.161 0.000 1.115 130 I CA 0.796 62.015 61.300 -0.136 0.000 1.392 130 I CB -0.458 37.477 38.000 -0.108 0.000 1.065 130 I HN 0.256 nan 8.210 nan 0.000 0.418 131 L N 1.100 122.284 121.223 -0.065 0.000 2.093 131 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 131 L C 2.186 178.926 176.870 -0.216 0.000 1.085 131 L CA 1.809 56.605 54.840 -0.073 0.000 0.755 131 L CB -1.066 41.037 42.059 0.074 0.000 0.904 131 L HN 0.289 nan 8.230 nan 0.000 0.435 132 N N -0.466 118.104 118.700 -0.217 0.000 2.104 132 N HA -0.224 4.515 4.740 -0.001 0.000 0.190 132 N C 1.590 176.888 175.510 -0.354 0.000 1.024 132 N CA 1.303 54.183 53.050 -0.283 0.000 0.853 132 N CB 0.092 38.400 38.487 -0.297 0.000 1.008 132 N HN 0.321 nan 8.380 nan 0.000 0.424 133 K N 0.984 121.155 120.400 -0.380 0.000 2.155 133 K HA 0.026 4.345 4.320 -0.001 0.000 0.203 133 K C 2.186 178.594 176.600 -0.320 0.000 1.052 133 K CA 0.335 56.416 56.287 -0.343 0.000 0.948 133 K CB -0.303 31.996 32.500 -0.335 0.000 0.728 133 K HN 0.379 nan 8.250 nan 0.000 0.448 134 I N 1.288 121.635 120.570 -0.371 0.000 2.226 134 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 134 I C 2.624 178.444 176.117 -0.496 0.000 1.100 134 I CA 1.119 62.181 61.300 -0.396 0.000 1.374 134 I CB -0.295 37.420 38.000 -0.475 0.000 1.057 134 I HN 0.205 nan 8.210 nan 0.000 0.413 135 K N 1.268 121.182 120.400 -0.810 0.000 2.034 135 K HA -0.224 4.096 4.320 -0.001 0.000 0.214 135 K C 2.079 178.480 176.600 -0.331 0.000 1.051 135 K CA 2.038 57.748 56.287 -0.963 0.000 0.931 135 K CB -0.147 31.893 32.500 -0.766 0.000 0.715 135 K HN 0.105 nan 8.250 nan 0.000 0.446 136 V N 1.564 121.329 119.914 -0.249 0.000 2.287 136 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 136 V C 2.346 178.409 176.094 -0.051 0.000 1.053 136 V CA 2.044 64.268 62.300 -0.127 0.000 1.027 136 V CB -0.371 31.367 31.823 -0.141 0.000 0.646 136 V HN 0.351 nan 8.190 nan 0.000 0.447 137 I N -0.777 119.752 120.570 -0.068 0.000 2.252 137 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 137 I C 2.569 178.795 176.117 0.181 0.000 1.102 137 I CA 1.768 63.090 61.300 0.037 0.000 1.385 137 I CB -0.678 37.269 38.000 -0.089 0.000 1.064 137 I HN 0.446 nan 8.210 nan 0.000 0.414 138 H N 1.296 120.389 119.070 0.039 0.000 2.352 138 H HA -0.165 4.391 4.556 -0.001 0.000 0.299 138 H C 2.154 177.551 175.328 0.115 0.000 1.097 138 H CA 1.945 58.069 56.048 0.126 0.000 1.311 138 H CB -0.128 29.742 29.762 0.181 0.000 1.377 138 H HN 0.355 nan 8.280 nan 0.000 0.504 139 G N 0.791 109.620 108.800 0.048 0.000 2.448 139 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.219 139 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.219 139 G C 1.863 176.743 174.900 -0.033 0.000 1.127 139 G CA 0.461 45.560 45.100 -0.001 0.000 0.766 139 G HN 0.392 nan 8.290 nan 0.000 0.552 140 L N 0.180 121.409 121.223 0.009 0.000 2.599 140 L HA 0.232 4.571 4.340 -0.001 0.000 0.230 140 L C 2.039 178.834 176.870 -0.126 0.000 1.141 140 L CA 0.469 55.304 54.840 -0.007 0.000 0.877 140 L CB -0.014 42.121 42.059 0.127 0.000 1.009 140 L HN 0.372 nan 8.230 nan 0.000 0.447 141 G N -1.369 107.363 108.800 -0.114 0.000 2.141 141 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.242 141 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.242 141 G C 0.005 174.824 174.900 -0.134 0.000 0.982 141 G CA -0.468 44.547 45.100 -0.141 0.000 0.662 141 G HN 0.227 nan 8.290 nan 0.000 0.527 142 Y N 1.065 121.388 120.300 0.038 0.000 2.480 142 Y HA 0.375 4.924 4.550 -0.001 0.000 0.338 142 Y C 1.562 177.589 175.900 0.213 0.000 1.220 142 Y CA 0.082 58.238 58.100 0.093 0.000 1.430 142 Y CB 0.371 38.881 38.460 0.084 0.000 1.311 142 Y HN 0.311 nan 8.280 nan 0.000 0.575 143 H N 3.437 122.655 119.070 0.247 0.000 2.683 143 H HA 0.366 4.921 4.556 -0.001 0.000 0.339 143 H C -0.596 174.866 175.328 0.224 0.000 1.081 143 H CA -0.415 55.761 56.048 0.213 0.000 1.432 143 H CB 0.697 30.564 29.762 0.176 0.000 1.462 143 H HN 0.424 nan 8.280 nan 0.000 0.557 144 I N 2.346 123.101 120.570 0.308 0.000 2.418 144 I HA 0.439 4.609 4.170 -0.001 0.000 0.287 144 I C -0.259 175.969 176.117 0.185 0.000 1.008 144 I CA -0.708 60.722 61.300 0.217 0.000 1.104 144 I CB 1.749 39.854 38.000 0.174 0.000 1.264 144 I HN 0.515 nan 8.210 nan 0.000 0.438 145 A N 7.100 130.019 122.820 0.164 0.000 2.340 145 A HA 0.799 5.119 4.320 -0.001 0.000 0.331 145 A C -0.548 177.115 177.584 0.131 0.000 1.140 145 A CA -0.591 51.534 52.037 0.146 0.000 0.801 145 A CB 1.126 20.210 19.000 0.140 0.000 1.234 145 A HN 0.548 nan 8.150 nan 0.000 0.469 146 I N 2.269 122.912 120.570 0.122 0.000 2.325 146 I HA 0.225 4.394 4.170 -0.001 0.000 0.291 146 I C -0.030 176.083 176.117 -0.006 0.000 1.019 146 I CA -0.239 61.110 61.300 0.082 0.000 1.302 146 I CB 0.573 38.608 38.000 0.059 0.000 1.401 146 I HN 0.594 nan 8.210 nan 0.000 0.485 147 D N 5.059 125.442 120.400 -0.028 0.000 2.253 147 D HA 0.152 4.791 4.640 -0.001 0.000 0.249 147 D C -0.287 175.893 176.300 -0.199 0.000 1.049 147 D CA 0.124 54.071 54.000 -0.089 0.000 0.929 147 D CB 0.902 41.662 40.800 -0.066 0.000 1.176 147 D HN 0.415 nan 8.370 nan 0.000 0.437 148 D N 0.885 121.116 120.400 -0.282 0.000 2.740 148 D HA -0.148 4.492 4.640 -0.001 0.000 0.231 148 D C 0.088 176.127 176.300 -0.436 0.000 1.194 148 D CA 0.509 54.227 54.000 -0.471 0.000 0.673 148 D CB -1.472 38.925 40.800 -0.671 0.000 0.995 148 D HN 0.229 nan 8.370 nan 0.000 0.411 149 V N -3.059 116.595 119.914 -0.434 0.000 2.963 149 V HA 0.355 4.474 4.120 -0.001 0.000 0.306 149 V C 1.450 177.317 176.094 -0.377 0.000 1.077 149 V CA -0.024 61.975 62.300 -0.501 0.000 1.124 149 V CB 1.614 32.821 31.823 -1.028 0.000 0.987 149 V HN 0.445 nan 8.190 nan 0.000 0.487 150 S N 0.240 115.872 115.700 -0.114 0.000 3.382 150 S HA -0.182 4.287 4.470 -0.001 0.000 0.293 150 S C 0.354 174.985 174.600 0.053 0.000 1.262 150 S CA 0.962 59.218 58.200 0.094 0.000 0.969 150 S CB -1.715 61.614 63.200 0.217 0.000 1.136 150 S HN 1.101 nan 8.310 nan 0.000 0.635 151 C N 0.453 119.673 119.300 -0.134 0.000 2.562 151 C HA 0.784 5.244 4.460 -0.001 0.000 0.332 151 C C 1.792 176.678 174.990 -0.173 0.000 1.201 151 C CA 0.031 58.922 59.018 -0.213 0.000 1.803 151 C CB 0.685 28.159 27.740 -0.443 0.000 2.328 151 C HN 1.067 nan 8.230 nan 0.000 0.500 152 G N 1.695 110.403 108.800 -0.153 0.000 2.634 152 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.309 152 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.309 152 G C 0.325 175.158 174.900 -0.111 0.000 1.265 152 G CA 1.008 46.023 45.100 -0.141 0.000 0.998 152 G HN 1.442 nan 8.290 nan 0.000 0.551 153 L N -0.949 120.204 121.223 -0.117 0.000 2.612 153 L HA 0.492 4.831 4.340 -0.001 0.000 0.230 153 L C 1.051 177.857 176.870 -0.106 0.000 1.140 153 L CA 0.459 55.243 54.840 -0.093 0.000 0.896 153 L CB -0.528 41.486 42.059 -0.076 0.000 1.065 153 L HN 0.255 nan 8.230 nan 0.000 0.447 154 N N 1.460 120.086 118.700 -0.123 0.000 3.243 154 N HA 0.081 4.820 4.740 -0.001 0.000 0.310 154 N C 0.125 175.583 175.510 -0.087 0.000 1.313 154 N CA 0.261 53.227 53.050 -0.140 0.000 1.204 154 N CB -0.146 38.242 38.487 -0.166 0.000 1.483 154 N HN 0.613 nan 8.380 nan 0.000 0.553 155 S N -0.748 114.925 115.700 -0.045 0.000 2.624 155 S HA 0.150 4.620 4.470 -0.001 0.000 0.263 155 S C 1.500 176.150 174.600 0.083 0.000 1.287 155 S CA -0.765 57.460 58.200 0.042 0.000 0.990 155 S CB 1.159 64.361 63.200 0.003 0.000 0.950 155 S HN 0.224 nan 8.310 nan 0.000 0.561 156 L N 0.931 122.239 121.223 0.142 0.000 2.043 156 L HA -0.122 4.217 4.340 -0.001 0.000 0.212 156 L C 2.552 179.392 176.870 -0.050 0.000 1.075 156 L CA 2.392 57.254 54.840 0.036 0.000 0.752 156 L CB -1.090 40.842 42.059 -0.212 0.000 0.891 156 L HN 1.017 nan 8.230 nan 0.000 0.432 157 E N -0.512 119.659 120.200 -0.048 0.000 2.070 157 E HA -0.341 4.009 4.350 -0.001 0.000 0.197 157 E C 2.437 178.993 176.600 -0.074 0.000 1.004 157 E CA 1.658 58.029 56.400 -0.049 0.000 0.805 157 E CB -0.216 29.461 29.700 -0.038 0.000 0.744 157 E HN 0.538 nan 8.360 nan 0.000 0.451 158 R N 0.301 120.725 120.500 -0.126 0.000 2.075 158 R HA -0.050 4.290 4.340 -0.001 0.000 0.232 158 R C 1.032 177.106 176.300 -0.377 0.000 1.126 158 R CA 0.785 56.715 56.100 -0.283 0.000 0.963 158 R CB -0.105 29.980 30.300 -0.358 0.000 0.858 158 R HN 0.014 nan 8.270 nan 0.000 0.435 162 Y N 2.267 122.633 120.300 0.111 0.000 2.546 162 Y HA 0.463 5.013 4.550 -0.001 0.000 0.287 162 Y C 2.053 178.016 175.900 0.103 0.000 1.158 162 Y CA -0.602 57.585 58.100 0.146 0.000 1.307 162 Y CB -0.492 38.044 38.460 0.126 0.000 1.036 162 Y HN 0.360 nan 8.280 nan 0.000 0.532 163 L N 1.497 122.844 121.223 0.206 0.000 2.079 163 L HA -0.118 4.222 4.340 -0.001 0.000 0.210 163 L C -0.649 176.174 176.870 -0.078 0.000 1.081 163 L CA 1.910 56.821 54.840 0.117 0.000 0.752 163 L CB -1.685 40.452 42.059 0.130 0.000 0.896 163 L HN -0.012 nan 8.230 nan 0.000 0.433 164 P HA -0.185 nan 4.420 nan 0.000 0.217 164 P C 0.601 177.447 177.300 -0.757 0.000 1.148 164 P CA 1.620 64.335 63.100 -0.642 0.000 0.828 164 P CB -0.094 30.955 31.700 -1.084 0.000 0.783 165 Y N -1.452 118.733 120.300 -0.191 0.000 2.458 165 Y HA 0.246 4.796 4.550 -0.001 0.000 0.256 165 Y C 1.386 177.261 175.900 -0.042 0.000 1.159 165 Y CA -0.877 57.018 58.100 -0.341 0.000 1.261 165 Y CB -0.535 37.788 38.460 -0.229 0.000 1.119 165 Y HN -0.023 nan 8.280 nan 0.000 0.524 166 I N -2.859 117.773 120.570 0.104 0.000 2.676 166 I HA 0.438 4.608 4.170 -0.001 0.000 0.309 166 I C 0.322 176.503 176.117 0.105 0.000 0.990 166 I CA -0.796 60.597 61.300 0.155 0.000 1.168 166 I CB 1.989 40.110 38.000 0.200 0.000 1.343 166 I HN -0.110 nan 8.210 nan 0.000 0.482 167 I N 1.645 122.268 120.570 0.090 0.000 4.327 167 I HA 0.356 4.526 4.170 -0.001 0.000 0.331 167 I C 0.075 176.229 176.117 0.061 0.000 1.348 167 I CA 0.494 61.806 61.300 0.020 0.000 1.152 167 I CB 0.162 38.072 38.000 -0.149 0.000 1.151 167 I HN 0.834 nan 8.210 nan 0.000 0.410 168 E N 1.288 121.557 120.200 0.115 0.000 2.343 168 E HA 0.499 4.848 4.350 -0.001 0.000 0.278 168 E C -1.416 175.281 176.600 0.162 0.000 0.910 168 E CA -0.778 55.706 56.400 0.140 0.000 0.757 168 E CB 2.081 31.858 29.700 0.127 0.000 1.218 168 E HN 0.176 nan 8.360 nan 0.000 0.435 169 I N 0.141 120.830 120.570 0.199 0.000 2.533 169 I HA 0.579 4.748 4.170 -0.001 0.000 0.290 169 I C -1.198 175.010 176.117 0.152 0.000 1.056 169 I CA -0.900 60.497 61.300 0.163 0.000 1.057 169 I CB 1.926 40.035 38.000 0.182 0.000 1.240 169 I HN 0.230 nan 8.210 nan 0.000 0.423 170 K N 5.530 125.937 120.400 0.012 0.000 2.292 170 K HA 0.559 4.878 4.320 -0.001 0.000 0.257 170 K C -1.652 174.905 176.600 -0.072 0.000 0.940 170 K CA -0.498 55.755 56.287 -0.055 0.000 0.811 170 K CB 2.730 35.202 32.500 -0.048 0.000 1.120 170 K HN 0.600 nan 8.250 nan 0.000 0.428 171 F N 1.488 121.298 119.950 -0.233 0.000 2.477 171 F HA 0.276 4.803 4.527 -0.001 0.000 0.335 171 F C -0.484 175.261 175.800 -0.091 0.000 1.130 171 F CA -0.496 57.415 58.000 -0.148 0.000 0.948 171 F CB 1.770 40.731 39.000 -0.065 0.000 1.154 171 F HN 0.421 nan 8.300 nan 0.000 0.439 172 S N 7.035 122.634 115.700 -0.168 0.000 2.498 172 S HA 0.372 4.841 4.470 -0.001 0.000 0.324 172 S C 0.888 175.570 174.600 0.137 0.000 1.071 172 S CA -0.705 57.498 58.200 0.005 0.000 1.113 172 S CB 0.630 63.778 63.200 -0.086 0.000 0.976 172 S HN 0.864 nan 8.310 nan 0.000 0.462 173 L N 4.935 126.323 121.223 0.275 0.000 2.083 173 L HA -0.071 4.268 4.340 -0.001 0.000 0.209 173 L C 2.059 179.065 176.870 0.226 0.000 1.083 173 L CA 1.188 56.234 54.840 0.344 0.000 0.752 173 L CB -0.445 41.772 42.059 0.262 0.000 0.899 173 L HN 0.711 nan 8.230 nan 0.000 0.433 174 I N -0.525 120.124 120.570 0.132 0.000 2.300 174 I HA -0.350 3.820 4.170 -0.001 0.000 0.252 174 I C 1.945 177.976 176.117 -0.142 0.000 1.119 174 I CA 1.363 62.671 61.300 0.013 0.000 1.384 174 I CB -0.420 37.574 38.000 -0.009 0.000 1.062 174 I HN 0.316 nan 8.210 nan 0.000 0.426 175 H N -1.337 117.560 119.070 -0.289 0.000 2.547 175 H HA 0.090 4.646 4.556 -0.001 0.000 0.266 175 H C 0.033 174.934 175.328 -0.712 0.000 0.988 175 H CA 0.647 56.348 56.048 -0.578 0.000 1.147 175 H CB 0.109 29.324 29.762 -0.910 0.000 1.365 175 H HN 0.205 nan 8.280 nan 0.000 0.589 176 F N -0.689 119.269 119.950 0.014 0.000 2.733 176 F HA 0.270 4.796 4.527 -0.001 0.000 0.380 176 F C 1.187 177.002 175.800 0.026 0.000 1.324 176 F CA -0.739 57.265 58.000 0.007 0.000 1.178 176 F CB 0.428 39.440 39.000 0.021 0.000 1.093 176 F HN -0.127 nan 8.300 nan 0.000 0.512 177 K N 0.375 120.854 120.400 0.131 0.000 2.089 177 K HA -0.235 4.084 4.320 -0.001 0.000 0.210 177 K C 0.830 177.487 176.600 0.095 0.000 1.048 177 K CA 2.179 58.521 56.287 0.092 0.000 0.926 177 K CB -0.216 32.304 32.500 0.033 0.000 0.714 177 K HN 0.434 nan 8.250 nan 0.000 0.448 178 N N 0.095 118.851 118.700 0.093 0.000 2.322 178 N HA 0.118 4.857 4.740 -0.001 0.000 0.194 178 N C -0.325 175.233 175.510 0.080 0.000 1.126 178 N CA -0.094 52.999 53.050 0.072 0.000 0.845 178 N CB 0.370 38.888 38.487 0.050 0.000 0.976 178 N HN 0.062 nan 8.380 nan 0.000 0.475 179 I N 2.118 122.752 120.570 0.108 0.000 2.312 179 I HA 0.225 4.394 4.170 -0.001 0.000 0.291 179 I C -2.145 174.020 176.117 0.079 0.000 1.031 179 I CA -2.117 59.235 61.300 0.088 0.000 1.293 179 I CB 0.833 38.878 38.000 0.075 0.000 1.403 179 I HN -0.262 nan 8.210 nan 0.000 0.484 180 P HA -0.091 nan 4.420 nan 0.000 0.261 180 P C 0.625 177.955 177.300 0.050 0.000 1.173 180 P CA -0.161 62.968 63.100 0.049 0.000 0.760 180 P CB 0.614 32.334 31.700 0.034 0.000 0.783 181 L N 4.539 125.793 121.223 0.050 0.000 2.127 181 L HA -0.192 4.148 4.340 -0.001 0.000 0.211 181 L C 2.065 178.941 176.870 0.011 0.000 1.089 181 L CA 1.889 56.760 54.840 0.051 0.000 0.757 181 L CB -1.095 41.000 42.059 0.061 0.000 0.899 181 L HN 0.526 nan 8.230 nan 0.000 0.434 182 E N -1.965 118.223 120.200 -0.020 0.000 2.204 182 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 182 E C 1.230 177.783 176.600 -0.078 0.000 0.989 182 E CA 1.301 57.641 56.400 -0.099 0.000 0.824 182 E CB -0.254 29.377 29.700 -0.114 0.000 0.756 182 E HN 0.463 nan 8.360 nan 0.000 0.477 183 D N 0.865 121.259 120.400 -0.011 0.000 2.120 183 D HA -0.084 4.556 4.640 -0.001 0.000 0.202 183 D C 1.953 178.321 176.300 0.112 0.000 0.972 183 D CA 0.517 54.535 54.000 0.032 0.000 0.837 183 D CB -0.292 40.547 40.800 0.065 0.000 0.989 183 D HN 0.163 nan 8.370 nan 0.000 0.469 184 L N 1.173 122.465 121.223 0.115 0.000 2.127 184 L HA -0.101 4.239 4.340 -0.001 0.000 0.211 184 L C 2.107 179.039 176.870 0.103 0.000 1.089 184 L CA 0.936 55.872 54.840 0.159 0.000 0.757 184 L CB -0.605 41.516 42.059 0.103 0.000 0.899 184 L HN 0.019 nan 8.230 nan 0.000 0.434 185 L N -1.231 119.997 121.223 0.007 0.000 2.127 185 L HA -0.205 4.134 4.340 -0.001 0.000 0.211 185 L C 2.149 178.965 176.870 -0.091 0.000 1.089 185 L CA 1.807 56.613 54.840 -0.057 0.000 0.757 185 L CB -0.544 41.461 42.059 -0.091 0.000 0.899 185 L HN 0.264 nan 8.230 nan 0.000 0.434 186 L N -1.673 119.478 121.223 -0.120 0.000 2.093 186 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 186 L C 2.402 179.090 176.870 -0.304 0.000 1.085 186 L CA 1.139 55.837 54.840 -0.237 0.000 0.755 186 L CB -0.644 41.222 42.059 -0.322 0.000 0.904 186 L HN 0.228 nan 8.230 nan 0.000 0.435 187 F N 0.152 120.036 119.950 -0.109 0.000 2.146 187 F HA -0.164 4.363 4.527 -0.001 0.000 0.298 187 F C 2.377 178.126 175.800 -0.084 0.000 1.096 187 F CA 1.183 59.146 58.000 -0.063 0.000 1.275 187 F CB -0.479 38.573 39.000 0.086 0.000 1.008 187 F HN -0.088 nan 8.300 nan 0.000 0.480 188 I N 0.163 120.672 120.570 -0.102 0.000 2.208 188 I HA -0.330 3.839 4.170 -0.001 0.000 0.245 188 I C 2.510 178.535 176.117 -0.155 0.000 1.097 188 I CA 1.516 62.632 61.300 -0.307 0.000 1.363 188 I CB -0.500 37.231 38.000 -0.449 0.000 1.051 188 I HN 0.096 nan 8.210 nan 0.000 0.413 189 K N 1.436 121.751 120.400 -0.140 0.000 2.057 189 K HA -0.199 4.120 4.320 -0.001 0.000 0.207 189 K C 2.234 178.732 176.600 -0.170 0.000 1.049 189 K CA 1.505 57.713 56.287 -0.132 0.000 0.931 189 K CB -0.143 32.292 32.500 -0.108 0.000 0.714 189 K HN 0.279 nan 8.250 nan 0.000 0.440 190 A N 0.731 123.425 122.820 -0.210 0.000 1.873 190 A HA -0.195 4.125 4.320 -0.001 0.000 0.218 190 A C 1.938 179.343 177.584 -0.297 0.000 1.193 190 A CA 1.729 53.596 52.037 -0.283 0.000 0.629 190 A CB -1.246 17.507 19.000 -0.412 0.000 0.826 190 A HN 0.623 nan 8.150 nan 0.000 0.447 191 W N -0.498 120.664 121.300 -0.231 0.000 2.374 191 W HA 0.004 4.664 4.660 -0.001 0.000 0.288 191 W C 2.742 178.793 176.519 -0.781 0.000 1.218 191 W CA 0.987 58.112 57.345 -0.367 0.000 1.245 191 W CB -0.082 29.210 29.460 -0.280 0.000 1.126 191 W HN 0.425 nan 8.180 nan 0.000 0.545 192 A N 0.394 122.787 122.820 -0.711 0.000 1.898 192 A HA -0.263 4.056 4.320 -0.001 0.000 0.216 192 A C 1.721 179.163 177.584 -0.235 0.000 1.181 192 A CA 2.104 53.735 52.037 -0.677 0.000 0.620 192 A CB -1.110 17.728 19.000 -0.271 0.000 0.819 192 A HN 0.420 nan 8.150 nan 0.000 0.442 193 N N -1.220 117.392 118.700 -0.146 0.000 2.106 193 N HA -0.167 4.572 4.740 -0.001 0.000 0.188 193 N C 1.490 176.975 175.510 -0.042 0.000 1.029 193 N CA 1.755 54.760 53.050 -0.076 0.000 0.848 193 N CB -0.436 38.005 38.487 -0.077 0.000 1.007 193 N HN 0.369 nan 8.380 nan 0.000 0.423 194 F N 1.138 120.995 119.950 -0.155 0.000 2.063 194 F HA -0.253 4.273 4.527 -0.001 0.000 0.298 194 F C 2.203 177.983 175.800 -0.033 0.000 1.109 194 F CA 2.078 60.022 58.000 -0.093 0.000 1.212 194 F CB -0.853 38.093 39.000 -0.091 0.000 0.973 194 F HN 0.176 nan 8.300 nan 0.000 0.480 195 A N -0.097 122.781 122.820 0.096 0.000 1.865 195 A HA -0.264 4.056 4.320 -0.001 0.000 0.217 195 A C 2.145 179.703 177.584 -0.043 0.000 1.191 195 A CA 1.867 53.936 52.037 0.053 0.000 0.623 195 A CB -0.964 18.102 19.000 0.109 0.000 0.826 195 A HN 0.537 nan 8.150 nan 0.000 0.444 196 Q N -0.143 119.633 119.800 -0.039 0.000 2.061 196 Q HA -0.163 4.177 4.340 -0.001 0.000 0.204 196 Q C 2.026 177.974 176.000 -0.088 0.000 0.984 196 Q CA 1.539 57.320 55.803 -0.038 0.000 0.846 196 Q CB -0.385 28.341 28.738 -0.020 0.000 0.902 196 Q HN 0.551 nan 8.270 nan 0.000 0.421 197 K N 0.660 120.974 120.400 -0.144 0.000 2.152 197 K HA -0.051 4.268 4.320 -0.001 0.000 0.206 197 K C 1.251 177.721 176.600 -0.217 0.000 1.048 197 K CA 0.731 56.913 56.287 -0.175 0.000 0.933 197 K CB -0.178 32.204 32.500 -0.197 0.000 0.721 197 K HN 0.277 nan 8.250 nan 0.000 0.447 198 N N 1.136 119.654 118.700 -0.305 0.000 2.276 198 N HA 0.020 4.759 4.740 -0.001 0.000 0.212 198 N C -0.656 174.768 175.510 -0.142 0.000 1.127 198 N CA 0.002 52.883 53.050 -0.281 0.000 0.834 198 N CB 0.443 38.632 38.487 -0.496 0.000 1.014 198 N HN 0.107 nan 8.380 nan 0.000 0.491 199 K N 0.708 121.052 120.400 -0.093 0.000 3.156 199 K HA -0.173 4.146 4.320 -0.001 0.000 0.266 199 K C -0.608 175.986 176.600 -0.010 0.000 0.966 199 K CA 0.545 56.809 56.287 -0.038 0.000 0.719 199 K CB -1.468 31.012 32.500 -0.034 0.000 1.333 199 K HN 0.303 nan 8.250 nan 0.000 0.468 200 L N 0.413 121.643 121.223 0.011 0.000 2.331 200 L HA 0.344 4.684 4.340 -0.001 0.000 0.275 200 L C 0.484 177.424 176.870 0.116 0.000 1.022 200 L CA -1.169 53.712 54.840 0.069 0.000 0.812 200 L CB 1.083 43.214 42.059 0.120 0.000 1.257 200 L HN -0.005 nan 8.230 nan 0.000 0.435 201 D N 1.330 121.805 120.400 0.126 0.000 2.351 201 D HA 0.190 4.830 4.640 -0.001 0.000 0.251 201 D C -0.829 175.629 176.300 0.263 0.000 1.137 201 D CA 0.250 54.346 54.000 0.161 0.000 0.879 201 D CB 1.182 42.050 40.800 0.114 0.000 1.181 201 D HN 0.090 nan 8.370 nan 0.000 0.448 202 F N 2.936 122.948 119.950 0.103 0.000 2.426 202 F HA 0.361 4.888 4.527 -0.001 0.000 0.348 202 F C -0.883 174.975 175.800 0.096 0.000 1.124 202 F CA -1.012 57.052 58.000 0.107 0.000 1.008 202 F CB 1.009 40.090 39.000 0.134 0.000 1.139 202 F HN -0.013 nan 8.300 nan 0.000 0.452 203 V N 6.657 126.359 119.914 -0.353 0.000 2.459 203 V HA 0.487 4.607 4.120 -0.001 0.000 0.295 203 V C -0.656 175.047 176.094 -0.650 0.000 1.029 203 V CA -0.907 61.115 62.300 -0.463 0.000 0.874 203 V CB 1.579 33.169 31.823 -0.388 0.000 0.985 203 V HN 0.526 nan 8.190 nan 0.000 0.438 204 V N 4.737 124.360 119.914 -0.486 0.000 2.384 204 V HA 0.428 4.547 4.120 -0.001 0.000 0.287 204 V C 0.111 176.139 176.094 -0.109 0.000 1.020 204 V CA -0.530 61.588 62.300 -0.305 0.000 0.850 204 V CB 1.397 33.026 31.823 -0.324 0.000 0.987 204 V HN 0.917 nan 8.190 nan 0.000 0.436 205 E N 2.584 122.783 120.200 -0.002 0.000 2.232 205 E HA 0.602 4.952 4.350 -0.001 0.000 0.265 205 E C 0.889 177.572 176.600 0.138 0.000 1.001 205 E CA -0.105 56.362 56.400 0.112 0.000 0.870 205 E CB 1.677 31.462 29.700 0.142 0.000 1.175 205 E HN 0.953 nan 8.360 nan 0.000 0.407 206 G N 1.449 110.339 108.800 0.150 0.000 2.160 206 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.244 206 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.244 206 G C 0.033 175.007 174.900 0.124 0.000 1.022 206 G CA -0.198 44.979 45.100 0.128 0.000 0.741 206 G HN 0.414 nan 8.290 nan 0.000 0.508 207 I N 0.462 121.109 120.570 0.129 0.000 2.379 207 I HA 0.196 4.366 4.170 -0.001 0.000 0.290 207 I C 1.556 177.735 176.117 0.102 0.000 1.063 207 I CA -0.405 60.967 61.300 0.120 0.000 1.351 207 I CB 1.222 39.300 38.000 0.131 0.000 1.410 207 I HN 0.141 nan 8.210 nan 0.000 0.505 208 E N 3.815 124.069 120.200 0.090 0.000 2.106 208 E HA -0.090 4.260 4.350 -0.001 0.000 0.192 208 E C 0.495 177.136 176.600 0.068 0.000 0.984 208 E CA 1.108 57.553 56.400 0.075 0.000 0.806 208 E CB 0.310 30.051 29.700 0.068 0.000 0.750 208 E HN 0.829 nan 8.360 nan 0.000 0.458 209 T N -6.533 108.063 114.554 0.069 0.000 2.739 209 T HA 0.524 4.874 4.350 -0.001 0.000 0.303 209 T C 0.782 175.519 174.700 0.062 0.000 1.389 209 T CA -0.254 61.882 62.100 0.060 0.000 1.001 209 T CB 0.965 69.863 68.868 0.051 0.000 1.436 209 T HN -0.155 nan 8.240 nan 0.000 0.500 210 K N -0.416 120.014 120.400 0.050 0.000 2.280 210 K HA 0.179 4.499 4.320 -0.001 0.000 0.202 210 K C 2.436 179.065 176.600 0.048 0.000 1.047 210 K CA 2.384 58.697 56.287 0.045 0.000 0.942 210 K CB -1.871 30.648 32.500 0.031 0.000 0.739 210 K HN 0.982 nan 8.250 nan 0.000 0.457 211 E N 1.196 121.424 120.200 0.047 0.000 2.058 211 E HA -0.080 4.270 4.350 -0.001 0.000 0.194 211 E C 1.824 178.460 176.600 0.060 0.000 0.997 211 E CA 1.350 57.778 56.400 0.047 0.000 0.801 211 E CB -1.401 28.326 29.700 0.044 0.000 0.746 211 E HN 0.737 nan 8.360 nan 0.000 0.450 215 L N 1.609 122.877 121.223 0.074 0.000 2.012 215 L HA 0.005 4.344 4.340 -0.001 0.000 0.210 215 L C 2.198 179.140 176.870 0.120 0.000 1.073 215 L CA 1.629 56.521 54.840 0.087 0.000 0.748 215 L CB -0.536 41.581 42.059 0.097 0.000 0.891 215 L HN 0.292 nan 8.230 nan 0.000 0.431 216 L N -0.162 121.139 121.223 0.130 0.000 2.362 216 L HA -0.163 4.176 4.340 -0.001 0.000 0.219 216 L C 3.000 179.959 176.870 0.149 0.000 1.134 216 L CA 1.183 56.104 54.840 0.135 0.000 0.807 216 L CB -0.935 41.201 42.059 0.128 0.000 0.927 216 L HN 0.375 nan 8.230 nan 0.000 0.447 217 E N 0.347 120.626 120.200 0.131 0.000 2.170 217 E HA -0.129 4.220 4.350 -0.001 0.000 0.191 217 E C 2.226 178.841 176.600 0.026 0.000 0.981 217 E CA 1.150 57.617 56.400 0.110 0.000 0.830 217 E CB -0.569 29.178 29.700 0.079 0.000 0.775 217 E HN 0.624 nan 8.360 nan 0.000 0.470 218 S N 0.614 116.278 115.700 -0.061 0.000 2.356 218 S HA -0.148 4.321 4.470 -0.001 0.000 0.223 218 S C 1.341 175.801 174.600 -0.233 0.000 1.032 218 S CA 1.245 59.316 58.200 -0.214 0.000 1.005 218 S CB -0.560 62.383 63.200 -0.428 0.000 0.867 218 S HN 0.759 nan 8.310 nan 0.000 0.449 219 H N 1.912 120.996 119.070 0.023 0.000 2.794 219 H HA 0.469 5.025 4.556 -0.001 0.000 0.256 219 H C 1.237 176.566 175.328 0.002 0.000 1.637 219 H CA 0.041 56.092 56.048 0.005 0.000 1.222 219 H CB -0.761 28.998 29.762 -0.006 0.000 1.545 219 H HN 0.544 nan 8.280 nan 0.000 0.518 220 G N 0.804 109.649 108.800 0.076 0.000 2.305 220 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.287 220 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.287 220 G C -0.110 174.830 174.900 0.066 0.000 1.036 220 G CA 0.419 45.554 45.100 0.058 0.000 0.887 220 G HN 0.370 nan 8.290 nan 0.000 0.505 221 V N 0.240 120.215 119.914 0.102 0.000 2.311 221 V HA 0.583 4.703 4.120 -0.001 0.000 0.275 221 V C 1.056 177.316 176.094 0.277 0.000 1.022 221 V CA 0.502 62.880 62.300 0.130 0.000 0.830 221 V CB 1.053 32.891 31.823 0.025 0.000 1.012 221 V HN 0.385 nan 8.190 nan 0.000 0.452 222 S N 4.749 120.591 115.700 0.238 0.000 2.444 222 S HA 0.354 4.824 4.470 -0.001 0.000 0.223 222 S C 0.731 175.472 174.600 0.235 0.000 1.054 222 S CA 0.243 58.563 58.200 0.199 0.000 0.947 222 S CB 0.149 63.412 63.200 0.104 0.000 0.850 222 S HN 0.601 nan 8.310 nan 0.000 0.527 223 I N 3.150 123.885 120.570 0.275 0.000 2.321 223 I HA 0.496 4.666 4.170 -0.001 0.000 0.291 223 I C -0.710 175.694 176.117 0.477 0.000 0.998 223 I CA -0.666 60.777 61.300 0.239 0.000 1.227 223 I CB 0.815 38.906 38.000 0.151 0.000 1.368 223 I HN 0.453 nan 8.210 nan 0.000 0.466 224 F N 3.947 123.956 119.950 0.099 0.000 2.952 224 F HA 0.395 4.922 4.527 -0.001 0.000 0.329 224 F C -1.636 174.148 175.800 -0.027 0.000 1.137 224 F CA -1.222 56.821 58.000 0.071 0.000 0.889 224 F CB 1.167 40.231 39.000 0.106 0.000 1.335 224 F HN 0.345 nan 8.300 nan 0.000 0.449 225 Q N 1.693 121.485 119.800 -0.015 0.000 2.307 225 Q HA 0.687 5.027 4.340 -0.001 0.000 0.262 225 Q C -0.648 175.268 176.000 -0.140 0.000 0.961 225 Q CA -0.190 55.514 55.803 -0.164 0.000 0.882 225 Q CB 1.896 30.536 28.738 -0.162 0.000 1.264 225 Q HN 1.137 nan 8.270 nan 0.000 0.446 226 G N 3.052 111.772 108.800 -0.134 0.000 2.356 226 G HA2 0.520 4.480 3.960 -0.001 0.000 0.322 226 G HA3 0.520 4.480 3.960 -0.001 0.000 0.322 226 G C -1.500 173.440 174.900 0.067 0.000 1.125 226 G CA -0.240 44.869 45.100 0.015 0.000 0.885 226 G HN 0.468 nan 8.290 nan 0.000 0.467 227 Y N 1.036 121.368 120.300 0.054 0.000 2.364 227 Y HA 0.429 4.978 4.550 -0.001 0.000 0.340 227 Y C 0.669 176.594 175.900 0.041 0.000 0.975 227 Y CA -1.439 56.678 58.100 0.028 0.000 1.089 227 Y CB 1.560 40.030 38.460 0.016 0.000 1.192 227 Y HN 0.319 nan 8.280 nan 0.000 0.454 228 L N 2.482 123.819 121.223 0.191 0.000 2.473 228 L HA 0.209 4.549 4.340 -0.001 0.000 0.268 228 L C -0.022 176.913 176.870 0.109 0.000 1.215 228 L CA -0.617 54.295 54.840 0.121 0.000 0.823 228 L CB 0.259 42.366 42.059 0.080 0.000 1.099 228 L HN 0.275 nan 8.230 nan 0.000 0.483 229 V N 2.907 122.877 119.914 0.094 0.000 2.521 229 V HA 0.173 4.292 4.120 -0.001 0.000 0.286 229 V C 0.074 176.212 176.094 0.074 0.000 1.034 229 V CA -0.196 62.153 62.300 0.083 0.000 1.045 229 V CB 0.427 32.295 31.823 0.076 0.000 0.974 229 V HN 0.959 nan 8.190 nan 0.000 0.480 230 N N 3.899 122.644 118.700 0.075 0.000 2.591 230 N HA 0.347 5.087 4.740 -0.001 0.000 0.263 230 N C -1.304 174.272 175.510 0.110 0.000 1.308 230 N CA -1.075 52.027 53.050 0.088 0.000 0.837 230 N CB 1.723 40.259 38.487 0.083 0.000 1.548 230 N HN 0.413 nan 8.380 nan 0.000 0.493 231 K N 0.688 121.176 120.400 0.147 0.000 2.297 231 K HA 0.381 4.700 4.320 -0.001 0.000 0.286 231 K C -2.170 174.570 176.600 0.233 0.000 1.053 231 K CA -1.268 55.129 56.287 0.183 0.000 0.940 231 K CB 0.571 33.188 32.500 0.194 0.000 1.019 231 K HN 0.447 nan 8.250 nan 0.000 0.475 232 P HA 0.108 nan 4.420 nan 0.000 0.272 232 P C -0.931 176.526 177.300 0.262 0.000 1.240 232 P CA -0.220 62.965 63.100 0.142 0.000 0.791 232 P CB 0.326 32.173 31.700 0.244 0.000 0.978 233 F N -3.658 116.321 119.950 0.049 0.000 2.686 233 F HA 0.688 5.215 4.527 -0.001 0.000 0.311 233 F C -3.126 172.081 175.800 -0.988 0.000 1.128 233 F CA -3.453 54.291 58.000 -0.426 0.000 0.946 233 F CB -0.057 38.834 39.000 -0.183 0.000 1.336 233 F HN 0.030 nan 8.300 nan 0.000 0.457 234 P HA 0.125 nan 4.420 nan 0.000 0.266 234 P C 0.061 177.268 177.300 -0.154 0.000 1.195 234 P CA -0.215 62.442 63.100 -0.738 0.000 0.768 234 P CB 0.700 32.190 31.700 -0.351 0.000 0.838 235 V N 0.000 119.877 119.914 -0.062 0.000 2.409 235 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 235 V CA 0.000 62.325 62.300 0.041 0.000 1.235 235 V CB 0.000 31.852 31.823 0.048 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556