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_A 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 0.000 176.267 176.600 -0.555 0.000 0.988 5 K CA 0.000 56.049 56.287 -0.396 0.000 0.838 5 K CB 0.000 32.216 32.500 -0.473 0.000 1.064 6 F N 2.667 122.378 119.950 -0.398 0.000 2.563 6 F HA 0.472 5.000 4.527 0.002 0.000 0.316 6 F C -0.107 175.529 175.800 -0.273 0.000 1.076 6 F CA -0.527 57.217 58.000 -0.426 0.000 0.921 6 F CB 2.118 40.660 39.000 -0.764 0.000 1.209 6 F HN 0.124 nan 8.300 nan 0.000 0.462 7 Q N 1.905 121.875 119.800 0.283 0.000 2.544 7 Q HA 0.752 5.093 4.340 0.002 0.000 0.291 7 Q C -2.061 174.298 176.000 0.597 0.000 1.068 7 Q CA -1.128 54.978 55.803 0.505 0.000 0.785 7 Q CB 2.710 31.673 28.738 0.375 0.000 1.481 7 Q HN 0.650 nan 8.270 nan 0.000 0.430 8 L N 1.555 123.097 121.223 0.532 0.000 2.295 8 L HA 0.550 4.891 4.340 0.002 0.000 0.285 8 L C -0.911 176.275 176.870 0.526 0.000 1.035 8 L CA -0.705 54.382 54.840 0.412 0.000 0.806 8 L CB 0.679 42.831 42.059 0.154 0.000 1.214 8 L HN 0.555 nan 8.230 nan 0.000 0.426 9 F N 2.769 122.789 119.950 0.117 0.000 2.497 9 F HA 0.625 5.153 4.527 0.002 0.000 0.331 9 F C 0.303 176.082 175.800 -0.035 0.000 1.060 9 F CA -1.280 56.741 58.000 0.035 0.000 0.989 9 F CB 1.719 40.745 39.000 0.043 0.000 1.245 9 F HN 0.190 nan 8.300 nan 0.000 0.486 10 I N -0.126 120.396 120.570 -0.081 0.000 2.569 10 I HA 0.559 4.730 4.170 0.002 0.000 0.296 10 I C -1.002 174.898 176.117 -0.362 0.000 1.028 10 I CA -0.877 60.315 61.300 -0.180 0.000 1.082 10 I CB 1.957 39.798 38.000 -0.265 0.000 1.264 10 I HN 0.492 nan 8.210 nan 0.000 0.429 11 Q N 6.060 125.775 119.800 -0.143 0.000 2.363 11 Q HA 0.495 4.836 4.340 0.002 0.000 0.265 11 Q C -2.606 173.332 176.000 -0.104 0.000 1.032 11 Q CA -1.964 53.756 55.803 -0.138 0.000 0.746 11 Q CB 1.871 30.583 28.738 -0.044 0.000 1.237 11 Q HN 0.416 nan 8.270 nan 0.000 0.475 12 P HA -0.015 nan 4.420 nan 0.000 0.264 12 P C -1.171 175.952 177.300 -0.296 0.000 1.193 12 P CA 0.061 63.033 63.100 -0.213 0.000 0.763 12 P CB 0.490 32.158 31.700 -0.053 0.000 0.810 13 K N 4.120 124.226 120.400 -0.489 0.000 2.264 13 K HA 0.353 4.674 4.320 0.002 0.000 0.277 13 K C -0.226 176.058 176.600 -0.526 0.000 1.067 13 K CA -0.231 55.636 56.287 -0.699 0.000 0.900 13 K CB 0.487 32.259 32.500 -1.214 0.000 1.124 13 K HN 0.488 nan 8.250 nan 0.000 0.469 14 L N 2.228 123.277 121.223 -0.289 0.000 2.287 14 L HA 0.229 4.570 4.340 0.002 0.000 0.287 14 L C 0.348 177.262 176.870 0.074 0.000 1.022 14 L CA -1.030 53.756 54.840 -0.091 0.000 0.814 14 L CB 1.248 43.282 42.059 -0.041 0.000 1.217 14 L HN 0.514 nan 8.230 nan 0.000 0.420 15 D N 1.766 122.224 120.400 0.096 0.000 2.493 15 D HA 0.012 4.653 4.640 0.002 0.000 0.240 15 D C 0.927 177.277 176.300 0.083 0.000 1.142 15 D CA -0.076 54.001 54.000 0.128 0.000 0.872 15 D CB 1.466 42.303 40.800 0.062 0.000 1.173 15 D HN 0.250 nan 8.370 nan 0.000 0.467 16 V N 4.065 124.029 119.914 0.083 0.000 2.515 16 V HA -0.177 3.944 4.120 0.002 0.000 0.250 16 V C 1.985 178.101 176.094 0.038 0.000 1.058 16 V CA 1.380 63.722 62.300 0.069 0.000 1.064 16 V CB -0.451 31.423 31.823 0.084 0.000 0.675 16 V HN 0.648 nan 8.190 nan 0.000 0.461 17 L N -0.464 120.767 121.223 0.013 0.000 2.298 17 L HA -0.020 4.321 4.340 0.002 0.000 0.209 17 L C 2.243 179.116 176.870 0.006 0.000 1.084 17 L CA 1.044 55.885 54.840 0.002 0.000 0.816 17 L CB -0.138 41.906 42.059 -0.025 0.000 0.967 17 L HN 0.458 nan 8.230 nan 0.000 0.460 18 Q N -1.629 118.174 119.800 0.006 0.000 2.157 18 Q HA 0.302 4.643 4.340 0.002 0.000 0.235 18 Q C 1.205 177.210 176.000 0.009 0.000 0.803 18 Q CA 0.543 56.349 55.803 0.006 0.000 0.967 18 Q CB 1.152 29.890 28.738 0.000 0.000 1.150 18 Q HN 0.198 nan 8.270 nan 0.000 0.482 19 G N 2.735 111.543 108.800 0.014 0.000 2.179 19 G HA2 -0.321 3.640 3.960 0.002 0.000 0.260 19 G HA3 -0.321 3.640 3.960 0.002 0.000 0.260 19 G C -0.040 174.858 174.900 -0.004 0.000 0.977 19 G CA 0.269 45.375 45.100 0.011 0.000 0.641 19 G HN 0.594 nan 8.290 nan 0.000 0.533 20 N N 0.523 119.219 118.700 -0.006 0.000 2.416 20 N HA 0.226 4.967 4.740 0.002 0.000 0.246 20 N C 0.247 175.719 175.510 -0.063 0.000 1.260 20 N CA -0.049 52.986 53.050 -0.024 0.000 0.897 20 N CB 0.957 39.435 38.487 -0.014 0.000 1.110 20 N HN 0.285 nan 8.380 nan 0.000 0.439 21 I N 1.813 122.315 120.570 -0.114 0.000 2.363 21 I HA -0.044 4.127 4.170 0.002 0.000 0.292 21 I C 1.395 177.368 176.117 -0.241 0.000 1.075 21 I CA -0.456 60.697 61.300 -0.246 0.000 1.333 21 I CB 0.939 38.716 38.000 -0.371 0.000 1.415 21 I HN 0.351 nan 8.210 nan 0.000 0.502 22 V N 5.767 125.546 119.914 -0.226 0.000 2.446 22 V HA -0.030 4.091 4.120 0.002 0.000 0.244 22 V C 0.745 176.729 176.094 -0.183 0.000 1.039 22 V CA 1.294 63.529 62.300 -0.107 0.000 1.045 22 V CB -0.620 31.250 31.823 0.079 0.000 0.681 22 V HN 0.943 nan 8.190 nan 0.000 0.459 23 E N -1.867 118.123 120.200 -0.350 0.000 2.439 23 E HA 0.396 4.747 4.350 0.002 0.000 0.279 23 E C -2.008 174.234 176.600 -0.597 0.000 1.077 23 E CA -0.865 55.311 56.400 -0.373 0.000 0.849 23 E CB 1.204 30.817 29.700 -0.144 0.000 1.408 23 E HN 0.107 nan 8.360 nan 0.000 0.457 24 Y N 0.125 120.141 120.300 -0.473 0.000 2.393 24 Y HA 0.382 4.933 4.550 0.002 0.000 0.341 24 Y C -0.062 175.729 175.900 -0.183 0.000 0.988 24 Y CA -0.809 57.048 58.100 -0.406 0.000 1.078 24 Y CB 2.161 40.261 38.460 -0.599 0.000 1.203 24 Y HN 0.533 nan 8.280 nan 0.000 0.453 25 E N 3.403 123.637 120.200 0.058 0.000 2.175 25 E HA 0.377 4.728 4.350 0.002 0.000 0.278 25 E C -1.099 175.587 176.600 0.144 0.000 0.969 25 E CA -0.676 55.785 56.400 0.101 0.000 0.796 25 E CB 0.823 30.552 29.700 0.047 0.000 1.104 25 E HN 0.481 nan 8.360 nan 0.000 0.395 26 I N 5.901 126.574 120.570 0.171 0.000 2.371 26 I HA 0.233 4.404 4.170 0.002 0.000 0.290 26 I C -0.142 176.081 176.117 0.178 0.000 1.028 26 I CA -0.293 61.096 61.300 0.149 0.000 1.345 26 I CB 0.466 38.484 38.000 0.029 0.000 1.407 26 I HN 0.529 nan 8.210 nan 0.000 0.501 27 L N 6.562 127.916 121.223 0.219 0.000 2.386 27 L HA 0.498 4.839 4.340 0.002 0.000 0.271 27 L C -0.234 176.812 176.870 0.293 0.000 0.993 27 L CA -0.686 54.304 54.840 0.250 0.000 0.819 27 L CB 2.493 44.676 42.059 0.206 0.000 1.294 27 L HN 0.312 nan 8.230 nan 0.000 0.414 28 L N 3.880 125.306 121.223 0.338 0.000 2.380 28 L HA 0.418 4.759 4.340 0.002 0.000 0.273 28 L C -0.116 176.823 176.870 0.116 0.000 1.138 28 L CA -0.222 54.800 54.840 0.305 0.000 0.832 28 L CB 0.529 42.749 42.059 0.268 0.000 1.124 28 L HN 0.575 nan 8.230 nan 0.000 0.454 29 R N 1.301 121.832 120.500 0.052 0.000 2.771 29 R HA 0.316 4.657 4.340 0.002 0.000 0.274 29 R C -1.045 175.215 176.300 -0.067 0.000 0.987 29 R CA -0.888 55.114 56.100 -0.164 0.000 0.908 29 R CB 1.951 31.875 30.300 -0.628 0.000 1.213 29 R HN 0.650 nan 8.270 nan 0.000 0.468 30 D N -0.585 119.726 120.400 -0.148 0.000 2.440 30 D HA 0.012 4.653 4.640 0.002 0.000 0.269 30 D C 0.312 176.554 176.300 -0.097 0.000 1.249 30 D CA -0.257 53.635 54.000 -0.181 0.000 1.055 30 D CB 0.391 41.057 40.800 -0.224 0.000 1.104 30 D HN 0.453 nan 8.370 nan 0.000 0.561 31 D N -1.529 118.806 120.400 -0.110 0.000 2.460 31 D HA 0.090 4.731 4.640 0.002 0.000 0.229 31 D C -0.224 176.061 176.300 -0.025 0.000 1.170 31 D CA -0.503 53.473 54.000 -0.040 0.000 0.827 31 D CB -0.507 40.257 40.800 -0.060 0.000 0.973 31 D HN 0.091 nan 8.370 nan 0.000 0.496 32 S N -0.054 115.626 115.700 -0.032 0.000 2.589 32 S HA 0.393 4.864 4.470 0.002 0.000 0.265 32 S C 1.604 176.215 174.600 0.018 0.000 1.342 32 S CA -0.071 58.118 58.200 -0.019 0.000 1.005 32 S CB 1.377 64.559 63.200 -0.029 0.000 0.909 32 S HN 0.399 nan 8.310 nan 0.000 0.555 33 A N 1.846 124.675 122.820 0.015 0.000 1.892 33 A HA -0.036 4.285 4.320 0.002 0.000 0.218 33 A C 1.023 178.636 177.584 0.048 0.000 1.188 33 A CA 1.412 53.467 52.037 0.030 0.000 0.631 33 A CB -0.282 18.730 19.000 0.018 0.000 0.822 33 A HN 0.594 nan 8.150 nan 0.000 0.447 34 V N 1.607 121.544 119.914 0.038 0.000 2.313 34 V HA 0.427 4.548 4.120 0.002 0.000 0.278 34 V C -2.777 173.337 176.094 0.033 0.000 1.017 34 V CA -2.551 59.780 62.300 0.053 0.000 0.823 34 V CB 1.395 33.245 31.823 0.044 0.000 1.010 34 V HN 0.184 nan 8.190 nan 0.000 0.443 35 P HA 0.370 nan 4.420 nan 0.000 0.271 35 P C -1.075 176.172 177.300 -0.088 0.000 1.216 35 P CA -0.058 63.013 63.100 -0.047 0.000 0.771 35 P CB 0.398 32.045 31.700 -0.089 0.000 0.864 36 R N 1.635 122.080 120.500 -0.092 0.000 2.888 36 R HA 0.581 4.922 4.340 0.002 0.000 0.264 36 R C -0.814 175.474 176.300 -0.021 0.000 1.045 36 R CA -1.011 55.067 56.100 -0.037 0.000 0.962 36 R CB 0.495 30.797 30.300 0.005 0.000 1.210 36 R HN 0.170 nan 8.270 nan 0.000 0.479 37 F N 3.296 123.208 119.950 -0.064 0.000 2.608 37 F HA 0.168 4.696 4.527 0.002 0.000 0.380 37 F C -1.870 173.932 175.800 0.004 0.000 1.083 37 F CA -1.611 56.382 58.000 -0.011 0.000 1.266 37 F CB 0.789 39.801 39.000 0.020 0.000 1.076 37 F HN 0.412 nan 8.300 nan 0.000 0.574 38 P HA 0.063 nan 4.420 nan 0.000 0.219 38 P C 0.513 177.588 177.300 -0.375 0.000 1.847 38 P CA -0.094 62.774 63.100 -0.387 0.000 1.059 38 P CB 0.784 32.280 31.700 -0.340 0.000 1.900 39 L N 2.585 123.747 121.223 -0.101 0.000 1.976 39 L HA -0.163 4.178 4.340 0.002 0.000 0.209 39 L C 2.310 179.160 176.870 -0.033 0.000 1.071 39 L CA 2.205 57.116 54.840 0.118 0.000 0.746 39 L CB -1.224 41.017 42.059 0.304 0.000 0.890 39 L HN 0.068 nan 8.230 nan 0.000 0.432 40 S N -0.427 115.247 115.700 -0.044 0.000 2.370 40 S HA -0.224 4.247 4.470 0.002 0.000 0.226 40 S C 1.745 176.279 174.600 -0.111 0.000 1.033 40 S CA 1.632 59.789 58.200 -0.071 0.000 1.011 40 S CB -0.375 62.789 63.200 -0.061 0.000 0.852 40 S HN 0.528 nan 8.310 nan 0.000 0.457 41 E N 1.001 121.115 120.200 -0.143 0.000 2.051 41 E HA -0.072 4.279 4.350 0.002 0.000 0.192 41 E C 2.014 178.597 176.600 -0.027 0.000 0.991 41 E CA 0.609 56.923 56.400 -0.144 0.000 0.799 41 E CB -0.352 29.133 29.700 -0.359 0.000 0.748 41 E HN 0.280 nan 8.360 nan 0.000 0.449 42 L N 1.350 122.532 121.223 -0.068 0.000 2.093 42 L HA -0.141 4.200 4.340 0.002 0.000 0.208 42 L C 1.696 178.382 176.870 -0.306 0.000 1.085 42 L CA 1.812 56.522 54.840 -0.217 0.000 0.755 42 L CB -0.284 41.604 42.059 -0.285 0.000 0.904 42 L HN 0.092 nan 8.230 nan 0.000 0.435 43 E N -0.456 119.551 120.200 -0.321 0.000 2.110 43 E HA -0.189 4.162 4.350 0.002 0.000 0.193 43 E C 2.144 178.649 176.600 -0.159 0.000 0.988 43 E CA 1.032 57.237 56.400 -0.325 0.000 0.804 43 E CB -0.249 29.285 29.700 -0.277 0.000 0.745 43 E HN 0.654 nan 8.360 nan 0.000 0.458 44 A N 0.986 123.741 122.820 -0.108 0.000 1.930 44 A HA -0.115 4.206 4.320 0.002 0.000 0.217 44 A C 2.477 180.048 177.584 -0.021 0.000 1.175 44 A CA 0.915 52.920 52.037 -0.053 0.000 0.627 44 A CB -0.534 18.436 19.000 -0.048 0.000 0.815 44 A HN 0.109 nan 8.150 nan 0.000 0.443 45 V N -0.458 119.435 119.914 -0.036 0.000 2.358 45 V HA -0.207 3.914 4.120 0.002 0.000 0.246 45 V C 2.460 178.599 176.094 0.075 0.000 1.047 45 V CA 1.944 64.239 62.300 -0.009 0.000 1.035 45 V CB -0.545 31.181 31.823 -0.162 0.000 0.658 45 V HN 0.585 nan 8.190 nan 0.000 0.452 46 L N 0.562 121.794 121.223 0.015 0.000 2.201 46 L HA 0.008 4.349 4.340 0.002 0.000 0.212 46 L C 2.196 179.162 176.870 0.160 0.000 1.105 46 L CA 2.072 56.970 54.840 0.096 0.000 0.775 46 L CB -0.623 41.405 42.059 -0.052 0.000 0.913 46 L HN 0.236 nan 8.230 nan 0.000 0.440 47 A N -1.906 120.961 122.820 0.079 0.000 2.208 47 A HA 0.022 4.343 4.320 0.002 0.000 0.209 47 A C 0.574 178.235 177.584 0.128 0.000 1.161 47 A CA 0.461 52.547 52.037 0.082 0.000 0.782 47 A CB -0.370 18.644 19.000 0.023 0.000 0.816 47 A HN 0.439 nan 8.150 nan 0.000 0.477 48 D N -0.822 119.667 120.400 0.149 0.000 2.686 48 D HA 0.157 4.798 4.640 0.002 0.000 0.249 48 D C 0.400 176.759 176.300 0.098 0.000 1.260 48 D CA -0.315 53.754 54.000 0.115 0.000 0.910 48 D CB 1.359 42.198 40.800 0.064 0.000 1.323 48 D HN 0.237 nan 8.370 nan 0.000 0.561 49 E N 2.482 122.735 120.200 0.088 0.000 2.110 49 E HA -0.196 4.155 4.350 0.002 0.000 0.193 49 E C 0.989 177.556 176.600 -0.055 0.000 0.988 49 E CA 1.360 57.722 56.400 -0.063 0.000 0.804 49 E CB 0.408 30.120 29.700 0.020 0.000 0.745 49 E HN 0.536 nan 8.360 nan 0.000 0.458 50 E N 0.112 120.312 120.200 -0.000 0.000 2.077 50 E HA -0.168 4.183 4.350 0.002 0.000 0.193 50 E C 2.119 178.730 176.600 0.018 0.000 0.989 50 E CA 1.086 57.489 56.400 0.006 0.000 0.800 50 E CB 0.009 29.716 29.700 0.012 0.000 0.746 50 E HN 0.305 nan 8.360 nan 0.000 0.452 51 L N -0.371 120.873 121.223 0.035 0.000 2.156 51 L HA -0.146 4.195 4.340 0.002 0.000 0.208 51 L C 2.330 179.243 176.870 0.071 0.000 1.095 51 L CA 0.795 55.669 54.840 0.056 0.000 0.770 51 L CB -0.311 41.784 42.059 0.060 0.000 0.914 51 L HN 0.208 nan 8.230 nan 0.000 0.439 52 Y N 0.548 120.800 120.300 -0.081 0.000 2.242 52 Y HA -0.255 4.296 4.550 0.002 0.000 0.291 52 Y C 2.319 178.223 175.900 0.007 0.000 1.137 52 Y CA 1.310 59.351 58.100 -0.098 0.000 1.181 52 Y CB -0.048 38.140 38.460 -0.453 0.000 0.989 52 Y HN 0.044 nan 8.280 nan 0.000 0.527 53 L N 0.622 121.799 121.223 -0.076 0.000 2.012 53 L HA -0.128 4.213 4.340 0.002 0.000 0.210 53 L C 2.435 179.276 176.870 -0.049 0.000 1.073 53 L CA 2.306 57.111 54.840 -0.059 0.000 0.748 53 L CB -1.355 40.697 42.059 -0.011 0.000 0.891 53 L HN 0.222 nan 8.230 nan 0.000 0.431 54 A N -1.030 121.787 122.820 -0.005 0.000 1.902 54 A HA -0.257 4.064 4.320 0.002 0.000 0.217 54 A C 2.287 179.906 177.584 0.059 0.000 1.181 54 A CA 1.821 53.877 52.037 0.031 0.000 0.623 54 A CB -1.203 17.826 19.000 0.048 0.000 0.818 54 A HN 0.597 nan 8.150 nan 0.000 0.443 55 F N 1.184 121.061 119.950 -0.121 0.000 2.134 55 F HA -0.132 4.396 4.527 0.002 0.000 0.299 55 F C 2.472 178.199 175.800 -0.122 0.000 1.097 55 F CA 1.880 59.801 58.000 -0.131 0.000 1.264 55 F CB -0.392 38.438 39.000 -0.284 0.000 1.001 55 F HN 0.179 nan 8.300 nan 0.000 0.479 56 S N 0.257 115.757 115.700 -0.334 0.000 2.370 56 S HA -0.211 4.260 4.470 0.002 0.000 0.226 56 S C 1.823 176.189 174.600 -0.390 0.000 1.033 56 S CA 1.647 59.580 58.200 -0.445 0.000 1.011 56 S CB -0.413 62.668 63.200 -0.198 0.000 0.852 56 S HN 0.540 nan 8.310 nan 0.000 0.457 57 E N -0.326 119.766 120.200 -0.180 0.000 2.047 57 E HA -0.182 4.169 4.350 0.002 0.000 0.191 57 E C 1.790 178.295 176.600 -0.159 0.000 0.987 57 E CA 1.124 57.453 56.400 -0.118 0.000 0.799 57 E CB -0.197 29.488 29.700 -0.024 0.000 0.752 57 E HN 0.688 nan 8.360 nan 0.000 0.449 58 W N 1.120 122.252 121.300 -0.280 0.000 2.333 58 W HA -0.269 4.392 4.660 0.002 0.000 0.316 58 W C 1.994 178.278 176.519 -0.391 0.000 1.215 58 W CA 1.613 58.789 57.345 -0.282 0.000 1.278 58 W CB -0.608 28.709 29.460 -0.239 0.000 1.154 58 W HN 0.047 nan 8.180 nan 0.000 0.486 59 F N 1.947 121.339 119.950 -0.929 0.000 2.102 59 F HA -0.213 4.315 4.527 0.002 0.000 0.298 59 F C 2.841 178.010 175.800 -1.051 0.000 1.105 59 F CA 2.921 60.113 58.000 -1.348 0.000 1.239 59 F CB -0.963 37.267 39.000 -1.282 0.000 0.991 59 F HN -0.014 nan 8.300 nan 0.000 0.474 60 S N -0.758 114.429 115.700 -0.855 0.000 2.383 60 S HA -0.193 4.278 4.470 0.002 0.000 0.227 60 S C 1.949 176.240 174.600 -0.515 0.000 1.026 60 S CA 1.157 58.943 58.200 -0.690 0.000 0.981 60 S CB -0.610 62.276 63.200 -0.523 0.000 0.818 60 S HN 0.458 nan 8.310 nan 0.000 0.472 61 E N 2.364 122.268 120.200 -0.494 0.000 2.072 61 E HA 0.119 4.470 4.350 0.002 0.000 0.191 61 E C 2.120 178.428 176.600 -0.486 0.000 0.985 61 E CA 1.392 57.557 56.400 -0.393 0.000 0.801 61 E CB -0.912 28.616 29.700 -0.285 0.000 0.750 61 E HN 0.569 nan 8.360 nan 0.000 0.452 62 A N 0.064 122.443 122.820 -0.734 0.000 1.902 62 A HA -0.160 4.161 4.320 0.002 0.000 0.217 62 A C 2.193 179.422 177.584 -0.591 0.000 1.181 62 A CA 1.542 53.142 52.037 -0.728 0.000 0.623 62 A CB -0.936 17.366 19.000 -1.163 0.000 0.818 62 A HN 0.439 nan 8.150 nan 0.000 0.443 63 F N 0.080 119.465 119.950 -0.941 0.000 2.206 63 F HA -0.043 4.485 4.527 0.002 0.000 0.298 63 F C 1.728 177.207 175.800 -0.534 0.000 1.090 63 F CA 1.144 58.665 58.000 -0.799 0.000 1.323 63 F CB -0.468 37.922 39.000 -1.017 0.000 1.028 63 F HN 0.183 nan 8.300 nan 0.000 0.492 64 L N 0.751 121.636 121.223 -0.562 0.000 2.046 64 L HA -0.181 4.160 4.340 0.002 0.000 0.208 64 L C 1.987 178.605 176.870 -0.420 0.000 1.077 64 L CA 1.975 56.502 54.840 -0.522 0.000 0.747 64 L CB -1.176 40.676 42.059 -0.344 0.000 0.896 64 L HN 0.006 nan 8.230 nan 0.000 0.432 65 D N -0.771 119.419 120.400 -0.349 0.000 2.133 65 D HA -0.188 4.453 4.640 0.002 0.000 0.195 65 D C 2.327 178.465 176.300 -0.271 0.000 0.997 65 D CA 1.752 55.591 54.000 -0.268 0.000 0.840 65 D CB -0.335 40.327 40.800 -0.230 0.000 0.947 65 D HN 0.274 nan 8.370 nan 0.000 0.452 66 V N 0.992 120.718 119.914 -0.313 0.000 2.255 66 V HA -0.240 3.881 4.120 0.002 0.000 0.247 66 V C 2.718 178.582 176.094 -0.384 0.000 1.051 66 V CA 1.239 63.370 62.300 -0.281 0.000 1.018 66 V CB -0.598 31.035 31.823 -0.317 0.000 0.641 66 V HN 0.192 nan 8.190 nan 0.000 0.445 67 L N -0.527 120.318 121.223 -0.629 0.000 2.043 67 L HA -0.257 4.084 4.340 0.002 0.000 0.212 67 L C 2.615 179.339 176.870 -0.243 0.000 1.075 67 L CA 1.878 56.390 54.840 -0.546 0.000 0.752 67 L CB -0.603 41.061 42.059 -0.660 0.000 0.891 67 L HN 0.303 nan 8.230 nan 0.000 0.432 68 K N -0.215 120.039 120.400 -0.245 0.000 2.097 68 K HA -0.206 4.115 4.320 0.002 0.000 0.205 68 K C 2.179 178.679 176.600 -0.166 0.000 1.050 68 K CA 1.148 57.332 56.287 -0.173 0.000 0.938 68 K CB -0.082 32.313 32.500 -0.174 0.000 0.718 68 K HN 0.161 nan 8.250 nan 0.000 0.442 69 K N 0.237 120.503 120.400 -0.224 0.000 2.057 69 K HA -0.123 4.198 4.320 0.002 0.000 0.207 69 K C -0.090 176.208 176.600 -0.502 0.000 1.049 69 K CA 1.243 57.306 56.287 -0.374 0.000 0.931 69 K CB 0.160 32.391 32.500 -0.448 0.000 0.714 69 K HN 0.077 nan 8.250 nan 0.000 0.440 70 Y N 0.539 120.829 120.300 -0.017 0.000 2.915 70 Y HA 0.246 4.797 4.550 0.002 0.000 0.350 70 Y C -1.958 174.019 175.900 0.129 0.000 1.061 70 Y CA -2.300 55.859 58.100 0.098 0.000 1.179 70 Y CB 1.389 39.998 38.460 0.247 0.000 1.180 70 Y HN 0.142 nan 8.280 nan 0.000 0.605 71 P HA -0.009 nan 4.420 nan 0.000 0.236 71 P C -0.116 177.266 177.300 0.136 0.000 1.177 71 P CA 0.964 64.126 63.100 0.103 0.000 0.773 71 P CB 0.424 32.145 31.700 0.034 0.000 0.878 72 N N -0.484 118.317 118.700 0.168 0.000 2.280 72 N HA 0.066 4.807 4.740 0.002 0.000 0.192 72 N C 0.064 175.664 175.510 0.151 0.000 1.109 72 N CA -0.082 53.054 53.050 0.143 0.000 0.855 72 N CB 0.243 38.801 38.487 0.119 0.000 0.974 72 N HN 0.107 nan 8.380 nan 0.000 0.482 73 D N 0.444 120.967 120.400 0.204 0.000 2.419 73 D HA 0.190 4.831 4.640 0.002 0.000 0.234 73 D C -0.454 175.893 176.300 0.079 0.000 1.014 73 D CA -0.569 53.504 54.000 0.122 0.000 0.919 73 D CB 2.071 42.962 40.800 0.152 0.000 1.366 73 D HN -0.029 nan 8.370 nan 0.000 0.490 74 R N 0.836 121.317 120.500 -0.032 0.000 2.390 74 R HA 0.362 4.703 4.340 0.002 0.000 0.291 74 R C -1.171 175.025 176.300 -0.173 0.000 1.070 74 R CA -0.157 55.940 56.100 -0.004 0.000 1.014 74 R CB 0.386 30.691 30.300 0.010 0.000 1.007 74 R HN 0.197 nan 8.270 nan 0.000 0.466 75 F N 2.263 122.327 119.950 0.191 0.000 2.482 75 F HA 0.505 5.033 4.527 0.002 0.000 0.331 75 F C 0.117 176.052 175.800 0.224 0.000 1.115 75 F CA -0.616 57.535 58.000 0.251 0.000 0.955 75 F CB 2.249 41.490 39.000 0.403 0.000 1.136 75 F HN 0.592 nan 8.300 nan 0.000 0.452 76 A N 5.224 128.216 122.820 0.286 0.000 2.276 76 A HA 0.824 5.145 4.320 0.002 0.000 0.316 76 A C -0.557 177.120 177.584 0.155 0.000 1.229 76 A CA -0.553 51.608 52.037 0.207 0.000 0.851 76 A CB 0.220 19.308 19.000 0.147 0.000 1.165 76 A HN 0.763 nan 8.150 nan 0.000 0.513 77 I N -0.127 120.509 120.570 0.110 0.000 2.740 77 I HA 0.549 4.721 4.170 0.002 0.000 0.303 77 I C -0.757 175.415 176.117 0.092 0.000 1.044 77 I CA -1.081 60.251 61.300 0.052 0.000 1.064 77 I CB 2.149 40.124 38.000 -0.041 0.000 1.249 77 I HN 0.391 nan 8.210 nan 0.000 0.433 78 N N 5.421 124.181 118.700 0.099 0.000 2.421 78 N HA 0.595 5.336 4.740 0.002 0.000 0.285 78 N C -1.073 174.491 175.510 0.090 0.000 1.027 78 N CA -0.277 52.827 53.050 0.090 0.000 0.918 78 N CB 2.485 41.036 38.487 0.107 0.000 1.152 78 N HN 0.567 nan 8.380 nan 0.000 0.485 79 I N 1.301 121.918 120.570 0.078 0.000 2.466 79 I HA 0.342 4.513 4.170 0.002 0.000 0.289 79 I C 0.067 176.235 176.117 0.085 0.000 1.026 79 I CA -0.966 60.388 61.300 0.091 0.000 1.078 79 I CB 1.906 39.929 38.000 0.039 0.000 1.249 79 I HN 0.383 nan 8.210 nan 0.000 0.429 80 A N 7.871 130.776 122.820 0.142 0.000 2.388 80 A HA 0.473 4.794 4.320 0.002 0.000 0.257 80 A C -1.801 175.831 177.584 0.080 0.000 1.095 80 A CA -1.207 50.899 52.037 0.115 0.000 0.791 80 A CB 0.053 19.218 19.000 0.276 0.000 1.029 80 A HN 0.531 nan 8.150 nan 0.000 0.489 81 P HA -0.157 nan 4.420 nan 0.000 0.219 81 P C 0.858 178.146 177.300 -0.021 0.000 1.146 81 P CA 1.274 64.376 63.100 0.003 0.000 0.808 81 P CB 0.164 31.894 31.700 0.049 0.000 0.779 82 Q N -0.617 119.250 119.800 0.112 0.000 2.364 82 Q HA -0.096 4.246 4.340 0.002 0.000 0.207 82 Q C 2.129 178.212 176.000 0.139 0.000 0.970 82 Q CA 1.057 57.003 55.803 0.238 0.000 0.888 82 Q CB -0.781 28.130 28.738 0.287 0.000 0.951 82 Q HN 0.427 nan 8.270 nan 0.000 0.469 83 Q N -0.137 119.723 119.800 0.101 0.000 2.291 83 Q HA -0.033 4.308 4.340 0.002 0.000 0.205 83 Q C 1.453 177.486 176.000 0.055 0.000 0.970 83 Q CA 0.643 56.497 55.803 0.086 0.000 0.876 83 Q CB 0.016 28.888 28.738 0.223 0.000 0.935 83 Q HN 0.426 nan 8.270 nan 0.000 0.455 84 L N -0.756 120.430 121.223 -0.063 0.000 2.465 84 L HA -0.080 4.261 4.340 0.002 0.000 0.224 84 L C 1.221 178.065 176.870 -0.042 0.000 1.145 84 L CA 0.452 55.226 54.840 -0.110 0.000 0.834 84 L CB -0.205 41.723 42.059 -0.219 0.000 0.944 84 L HN 0.193 nan 8.230 nan 0.000 0.451 85 F N -1.339 118.610 119.950 -0.002 0.000 2.748 85 F HA -0.024 4.504 4.527 0.002 0.000 0.299 85 F C 0.548 176.314 175.800 -0.058 0.000 1.154 85 F CA -0.004 57.885 58.000 -0.185 0.000 1.446 85 F CB -0.294 38.385 39.000 -0.534 0.000 1.112 85 F HN -0.070 nan 8.300 nan 0.000 0.584 86 Y N 0.734 121.177 120.300 0.239 0.000 2.335 86 Y HA 0.229 4.780 4.550 0.002 0.000 0.339 86 Y C 1.487 177.538 175.900 0.251 0.000 0.987 86 Y CA -1.805 56.438 58.100 0.238 0.000 1.140 86 Y CB 0.537 39.030 38.460 0.056 0.000 1.173 86 Y HN -0.017 nan 8.280 nan 0.000 0.486 87 I N -1.091 119.737 120.570 0.429 0.000 2.423 87 I HA -0.222 3.949 4.170 0.002 0.000 0.254 87 I C 1.271 177.556 176.117 0.279 0.000 1.151 87 I CA 1.508 62.983 61.300 0.291 0.000 1.421 87 I CB -0.029 38.111 38.000 0.233 0.000 1.079 87 I HN 0.451 nan 8.210 nan 0.000 0.431 88 E N 1.580 121.987 120.200 0.346 0.000 2.118 88 E HA -0.163 4.188 4.350 0.002 0.000 0.195 88 E C 2.149 178.990 176.600 0.400 0.000 0.992 88 E CA 2.199 58.824 56.400 0.375 0.000 0.804 88 E CB -0.538 29.396 29.700 0.390 0.000 0.741 88 E HN 0.577 nan 8.360 nan 0.000 0.458 89 T N 0.949 115.721 114.554 0.364 0.000 2.708 89 T HA -0.093 4.258 4.350 0.002 0.000 0.266 89 T C 1.590 176.043 174.700 -0.411 0.000 1.037 89 T CA 0.743 62.834 62.100 -0.015 0.000 1.146 89 T CB -0.110 68.838 68.868 0.134 0.000 0.865 89 T HN 0.035 nan 8.240 nan 0.000 0.435 90 L N 0.707 121.847 121.223 -0.138 0.000 2.141 90 L HA -0.051 4.290 4.340 0.002 0.000 0.209 90 L C 2.328 179.154 176.870 -0.072 0.000 1.094 90 L CA 1.779 56.524 54.840 -0.158 0.000 0.763 90 L CB -1.419 40.606 42.059 -0.057 0.000 0.908 90 L HN 0.414 nan 8.230 nan 0.000 0.437 91 H N 0.136 119.194 119.070 -0.020 0.000 2.353 91 H HA -0.229 4.328 4.556 0.002 0.000 0.300 91 H C 2.263 177.670 175.328 0.131 0.000 1.090 91 H CA 2.386 58.476 56.048 0.069 0.000 1.327 91 H CB -0.141 29.698 29.762 0.129 0.000 1.383 91 H HN 0.458 nan 8.280 nan 0.000 0.508 92 W N -0.131 121.221 121.300 0.087 0.000 2.658 92 W HA 0.036 4.697 4.660 0.002 0.000 0.263 92 W C 1.055 177.598 176.519 0.040 0.000 1.274 92 W CA 0.138 57.495 57.345 0.020 0.000 1.343 92 W CB -0.723 28.795 29.460 0.096 0.000 1.106 92 W HN 0.193 nan 8.180 nan 0.000 0.615 93 L N 1.283 122.335 121.223 -0.285 0.000 2.093 93 L HA -0.191 4.150 4.340 0.002 0.000 0.208 93 L C 2.392 179.326 176.870 0.106 0.000 1.085 93 L CA 2.149 56.872 54.840 -0.194 0.000 0.755 93 L CB -0.850 40.896 42.059 -0.522 0.000 0.904 93 L HN -0.048 nan 8.230 nan 0.000 0.435 94 D N -0.192 120.210 120.400 0.003 0.000 2.117 94 D HA -0.195 4.446 4.640 0.002 0.000 0.197 94 D C 2.134 178.436 176.300 0.003 0.000 0.987 94 D CA 1.077 55.084 54.000 0.011 0.000 0.829 94 D CB 0.256 41.028 40.800 -0.047 0.000 0.961 94 D HN -0.070 nan 8.370 nan 0.000 0.460 95 K N 0.005 120.381 120.400 -0.039 0.000 2.148 95 K HA 0.000 4.321 4.320 0.002 0.000 0.204 95 K C 1.761 178.392 176.600 0.052 0.000 1.050 95 K CA 0.520 56.793 56.287 -0.023 0.000 0.942 95 K CB -0.245 32.219 32.500 -0.060 0.000 0.724 95 K HN 0.375 nan 8.250 nan 0.000 0.446 96 L N 1.603 122.917 121.223 0.152 0.000 2.611 96 L HA 0.074 4.415 4.340 0.002 0.000 0.229 96 L C 1.934 178.877 176.870 0.121 0.000 1.137 96 L CA 0.048 54.978 54.840 0.150 0.000 0.901 96 L CB -0.253 41.979 42.059 0.288 0.000 1.098 96 L HN 0.189 nan 8.230 nan 0.000 0.456 97 K N 0.208 120.661 120.400 0.089 0.000 2.280 97 K HA -0.128 4.193 4.320 0.002 0.000 0.202 97 K C 1.986 178.542 176.600 -0.074 0.000 1.047 97 K CA 1.530 57.806 56.287 -0.018 0.000 0.942 97 K CB -0.283 32.219 32.500 0.004 0.000 0.739 97 K HN 0.280 nan 8.250 nan 0.000 0.457 98 S N 0.774 116.461 115.700 -0.021 0.000 2.469 98 S HA -0.066 4.405 4.470 0.002 0.000 0.238 98 S C 1.212 175.849 174.600 0.062 0.000 0.998 98 S CA 0.711 58.918 58.200 0.013 0.000 0.957 98 S CB -0.018 63.185 63.200 0.005 0.000 0.764 98 S HN 0.333 nan 8.310 nan 0.000 0.514 99 E N 1.407 121.574 120.200 -0.055 0.000 2.498 99 E HA 0.157 4.508 4.350 0.002 0.000 0.203 99 E C 1.809 178.207 176.600 -0.338 0.000 1.013 99 E CA 0.626 56.904 56.400 -0.204 0.000 0.927 99 E CB 0.223 29.809 29.700 -0.190 0.000 1.012 99 E HN 0.738 nan 8.360 nan 0.000 0.482 100 S N 1.384 116.872 115.700 -0.353 0.000 2.419 100 S HA -0.214 4.257 4.470 0.002 0.000 0.235 100 S C 1.841 176.202 174.600 -0.397 0.000 1.019 100 S CA 1.284 59.067 58.200 -0.694 0.000 0.982 100 S CB -0.849 61.553 63.200 -1.330 0.000 0.789 100 S HN 0.502 nan 8.310 nan 0.000 0.490 101 H N 2.294 121.224 119.070 -0.233 0.000 2.561 101 H HA 0.085 4.642 4.556 0.002 0.000 0.278 101 H C 1.504 176.741 175.328 -0.151 0.000 1.014 101 H CA 1.077 57.016 56.048 -0.181 0.000 1.211 101 H CB -0.348 29.341 29.762 -0.121 0.000 1.365 101 H HN 0.757 nan 8.280 nan 0.000 0.594 102 R N 0.521 120.715 120.500 -0.510 0.000 2.659 102 R HA 0.408 4.749 4.340 0.002 0.000 0.418 102 R C -0.802 175.493 176.300 -0.009 0.000 1.076 102 R CA -0.250 55.715 56.100 -0.223 0.000 1.093 102 R CB 0.092 30.275 30.300 -0.195 0.000 1.400 102 R HN 0.104 nan 8.270 nan 0.000 0.583 103 I N 1.104 121.699 120.570 0.042 0.000 2.465 103 I HA 0.280 4.451 4.170 0.002 0.000 0.291 103 I C -0.516 175.789 176.117 0.315 0.000 1.014 103 I CA -0.955 60.527 61.300 0.303 0.000 1.093 103 I CB 2.586 40.914 38.000 0.546 0.000 1.267 103 I HN -0.022 nan 8.210 nan 0.000 0.431 104 T N 5.369 120.109 114.554 0.309 0.000 2.767 104 T HA 0.372 4.723 4.350 0.002 0.000 0.284 104 T C -0.180 174.671 174.700 0.252 0.000 0.973 104 T CA -0.412 61.868 62.100 0.300 0.000 0.996 104 T CB 1.441 70.469 68.868 0.266 0.000 0.927 104 T HN 0.162 nan 8.240 nan 0.000 0.456 105 V N 5.031 125.072 119.914 0.211 0.000 2.348 105 V HA 0.253 4.374 4.120 0.002 0.000 0.270 105 V C 0.589 176.745 176.094 0.103 0.000 1.037 105 V CA -0.455 61.905 62.300 0.099 0.000 0.872 105 V CB 0.621 32.427 31.823 -0.029 0.000 1.002 105 V HN 0.841 nan 8.190 nan 0.000 0.464 109 E N 0.330 120.430 120.200 -0.165 0.000 2.489 109 E HA 0.066 4.417 4.350 0.002 0.000 0.193 109 E C -0.551 175.907 176.600 -0.237 0.000 1.057 109 E CA -0.192 56.096 56.400 -0.188 0.000 0.866 109 E CB -0.130 29.435 29.700 -0.225 0.000 0.916 109 E HN 0.655 nan 8.360 nan 0.000 0.500 110 D N 1.626 121.829 120.400 -0.329 0.000 2.449 110 D HA 0.073 4.714 4.640 0.002 0.000 0.236 110 D C 0.239 176.232 176.300 -0.512 0.000 1.149 110 D CA 0.436 54.077 54.000 -0.598 0.000 0.878 110 D CB 1.057 41.181 40.800 -1.127 0.000 1.198 110 D HN 0.213 nan 8.370 nan 0.000 0.446 111 I N 2.764 123.036 120.570 -0.497 0.000 2.621 111 I HA 0.145 4.316 4.170 0.002 0.000 0.276 111 I C -0.460 175.576 176.117 -0.135 0.000 1.118 111 I CA -0.559 60.600 61.300 -0.236 0.000 1.159 111 I CB 0.074 38.004 38.000 -0.116 0.000 1.357 111 I HN -0.009 nan 8.210 nan 0.000 0.513 112 F N 1.897 121.858 119.950 0.018 0.000 2.380 112 F HA 0.357 4.885 4.527 0.002 0.000 0.321 112 F C 1.033 176.828 175.800 -0.009 0.000 1.103 112 F CA -1.105 56.903 58.000 0.014 0.000 1.067 112 F CB 0.458 39.476 39.000 0.030 0.000 1.265 112 F HN 0.255 nan 8.300 nan 0.000 0.517 113 D N 0.938 121.455 120.400 0.195 0.000 2.424 113 D HA 0.136 4.777 4.640 0.002 0.000 0.244 113 D C -0.199 176.095 176.300 -0.010 0.000 1.134 113 D CA 0.093 54.120 54.000 0.046 0.000 0.881 113 D CB 1.168 41.976 40.800 0.013 0.000 1.191 113 D HN 0.030 nan 8.370 nan 0.000 0.445 114 V N 4.692 124.530 119.914 -0.128 0.000 2.555 114 V HA 0.099 4.220 4.120 0.002 0.000 0.286 114 V C -1.813 174.076 176.094 -0.342 0.000 1.044 114 V CA -1.272 60.835 62.300 -0.322 0.000 1.026 114 V CB 0.768 32.230 31.823 -0.602 0.000 0.981 114 V HN 0.426 nan 8.190 nan 0.000 0.480 115 P HA 0.018 nan 4.420 nan 0.000 0.265 115 P C 1.071 178.219 177.300 -0.254 0.000 1.187 115 P CA 0.504 63.420 63.100 -0.308 0.000 0.766 115 P CB 0.559 31.894 31.700 -0.609 0.000 0.820 116 G N 2.517 111.294 108.800 -0.038 0.000 2.450 116 G HA2 -0.259 3.702 3.960 0.002 0.000 0.220 116 G HA3 -0.259 3.702 3.960 0.002 0.000 0.220 116 G C 1.171 176.055 174.900 -0.027 0.000 1.130 116 G CA 0.533 45.609 45.100 -0.039 0.000 0.760 116 G HN 0.735 nan 8.290 nan 0.000 0.557 117 H N -0.136 118.882 119.070 -0.085 0.000 2.546 117 H HA 0.177 4.734 4.556 0.002 0.000 0.277 117 H C 1.151 176.472 175.328 -0.011 0.000 1.004 117 H CA 0.968 57.007 56.048 -0.016 0.000 1.231 117 H CB 0.140 29.914 29.762 0.019 0.000 1.382 117 H HN 0.203 nan 8.280 nan 0.000 0.580 118 K N 0.928 120.934 120.400 -0.656 0.000 2.374 118 K HA 0.208 4.529 4.320 0.002 0.000 0.202 118 K C 1.821 177.989 176.600 -0.722 0.000 1.040 118 K CA -0.218 55.590 56.287 -0.798 0.000 1.085 118 K CB 0.678 32.451 32.500 -1.211 0.000 0.873 118 K HN 0.282 nan 8.250 nan 0.000 0.539 119 R N 0.879 121.114 120.500 -0.442 0.000 2.148 119 R HA -0.095 4.246 4.340 0.002 0.000 0.227 119 R C 2.056 178.214 176.300 -0.236 0.000 1.103 119 R CA 1.157 57.060 56.100 -0.330 0.000 0.983 119 R CB -0.294 29.886 30.300 -0.200 0.000 0.874 119 R HN 0.440 nan 8.270 nan 0.000 0.451 120 H N 0.553 119.514 119.070 -0.181 0.000 2.489 120 H HA -0.035 4.522 4.556 0.002 0.000 0.293 120 H C 0.496 175.761 175.328 -0.106 0.000 1.066 120 H CA 0.410 56.388 56.048 -0.117 0.000 1.305 120 H CB -0.464 29.247 29.762 -0.085 0.000 1.386 120 H HN 0.088 nan 8.280 nan 0.000 0.551 121 L N 3.677 124.514 121.223 -0.642 0.000 2.455 121 L HA -0.027 4.314 4.340 0.002 0.000 0.272 121 L C 0.706 177.457 176.870 -0.199 0.000 1.174 121 L CA -0.299 54.301 54.840 -0.399 0.000 0.869 121 L CB 0.304 42.103 42.059 -0.433 0.000 1.130 121 L HN 0.359 nan 8.230 nan 0.000 0.474 122 N N 2.702 121.344 118.700 -0.097 0.000 2.340 122 N HA 0.049 4.790 4.740 0.002 0.000 0.236 122 N C 0.782 176.266 175.510 -0.044 0.000 1.296 122 N CA 0.339 53.355 53.050 -0.057 0.000 0.896 122 N CB 0.721 39.194 38.487 -0.023 0.000 1.127 122 N HN 0.623 nan 8.380 nan 0.000 0.442 123 A N 0.735 123.538 122.820 -0.027 0.000 1.972 123 A HA -0.208 4.113 4.320 0.002 0.000 0.219 123 A C 1.814 179.410 177.584 0.020 0.000 1.169 123 A CA 1.303 53.335 52.037 -0.009 0.000 0.635 123 A CB -0.729 18.266 19.000 -0.007 0.000 0.810 123 A HN 0.771 nan 8.150 nan 0.000 0.446 124 N N 0.435 119.147 118.700 0.020 0.000 2.171 124 N HA -0.102 4.639 4.740 0.002 0.000 0.184 124 N C 0.929 176.472 175.510 0.055 0.000 1.021 124 N CA 1.482 54.554 53.050 0.037 0.000 0.854 124 N CB -0.381 38.124 38.487 0.030 0.000 0.994 124 N HN 0.423 nan 8.380 nan 0.000 0.426 125 D N 0.863 121.289 120.400 0.043 0.000 2.183 125 D HA -0.029 4.612 4.640 0.002 0.000 0.203 125 D C 1.737 178.105 176.300 0.114 0.000 0.969 125 D CA 0.699 54.739 54.000 0.067 0.000 0.842 125 D CB 0.058 40.879 40.800 0.035 0.000 0.957 125 D HN 0.288 nan 8.370 nan 0.000 0.484 126 K N 0.485 120.937 120.400 0.086 0.000 2.057 126 K HA -0.071 4.250 4.320 0.002 0.000 0.207 126 K C 1.737 178.482 176.600 0.242 0.000 1.049 126 K CA 0.709 57.118 56.287 0.204 0.000 0.931 126 K CB 0.011 32.591 32.500 0.134 0.000 0.714 126 K HN 0.019 nan 8.250 nan 0.000 0.440 127 N N 0.986 119.779 118.700 0.155 0.000 2.166 127 N HA -0.129 4.612 4.740 0.002 0.000 0.186 127 N C 1.674 177.264 175.510 0.135 0.000 1.019 127 N CA 1.296 54.430 53.050 0.140 0.000 0.856 127 N CB -0.277 38.273 38.487 0.105 0.000 0.993 127 N HN 0.185 nan 8.380 nan 0.000 0.426 128 A N 0.231 123.129 122.820 0.129 0.000 1.898 128 A HA -0.097 4.224 4.320 0.002 0.000 0.216 128 A C 2.133 179.776 177.584 0.099 0.000 1.181 128 A CA 0.828 52.927 52.037 0.104 0.000 0.620 128 A CB -0.934 18.123 19.000 0.094 0.000 0.819 128 A HN 0.325 nan 8.150 nan 0.000 0.442 129 F N 0.435 120.382 119.950 -0.004 0.000 2.134 129 F HA -0.158 4.370 4.527 0.002 0.000 0.299 129 F C 1.944 177.641 175.800 -0.171 0.000 1.097 129 F CA 1.357 59.328 58.000 -0.049 0.000 1.264 129 F CB 0.042 39.059 39.000 0.029 0.000 1.001 129 F HN 0.122 nan 8.300 nan 0.000 0.479 130 I N 0.096 120.714 120.570 0.080 0.000 2.179 130 I HA -0.247 3.924 4.170 0.002 0.000 0.242 130 I C 2.397 178.422 176.117 -0.153 0.000 1.088 130 I CA 1.084 62.311 61.300 -0.121 0.000 1.357 130 I CB -1.547 36.388 38.000 -0.108 0.000 1.051 130 I HN 0.256 nan 8.210 nan 0.000 0.409 131 L N 1.492 122.681 121.223 -0.056 0.000 2.042 131 L HA -0.218 4.123 4.340 0.002 0.000 0.210 131 L C 2.274 179.029 176.870 -0.192 0.000 1.076 131 L CA 1.847 56.649 54.840 -0.064 0.000 0.749 131 L CB -1.089 41.018 42.059 0.080 0.000 0.893 131 L HN 0.340 nan 8.230 nan 0.000 0.432 132 N N -0.573 118.010 118.700 -0.195 0.000 2.149 132 N HA -0.221 4.520 4.740 0.002 0.000 0.188 132 N C 1.622 176.928 175.510 -0.340 0.000 1.019 132 N CA 1.236 54.124 53.050 -0.269 0.000 0.857 132 N CB 0.098 38.408 38.487 -0.294 0.000 0.997 132 N HN 0.343 nan 8.380 nan 0.000 0.426 133 K N 0.984 121.166 120.400 -0.364 0.000 2.103 133 K HA 0.009 4.330 4.320 0.002 0.000 0.204 133 K C 2.197 178.612 176.600 -0.309 0.000 1.052 133 K CA 0.390 56.483 56.287 -0.325 0.000 0.945 133 K CB -0.306 32.013 32.500 -0.301 0.000 0.722 133 K HN 0.368 nan 8.250 nan 0.000 0.443 134 I N 1.372 121.729 120.570 -0.355 0.000 2.226 134 I HA -0.276 3.895 4.170 0.002 0.000 0.245 134 I C 2.641 178.465 176.117 -0.488 0.000 1.100 134 I CA 1.119 62.190 61.300 -0.382 0.000 1.374 134 I CB -0.308 37.421 38.000 -0.451 0.000 1.057 134 I HN 0.212 nan 8.210 nan 0.000 0.413 135 K N 1.291 121.216 120.400 -0.793 0.000 2.044 135 K HA -0.204 4.117 4.320 0.002 0.000 0.210 135 K C 2.063 178.456 176.600 -0.346 0.000 1.049 135 K CA 1.812 57.501 56.287 -0.997 0.000 0.927 135 K CB -0.078 31.946 32.500 -0.794 0.000 0.713 135 K HN 0.112 nan 8.250 nan 0.000 0.443 136 V N 1.612 121.374 119.914 -0.252 0.000 2.295 136 V HA -0.266 3.855 4.120 0.002 0.000 0.246 136 V C 2.343 178.408 176.094 -0.048 0.000 1.049 136 V CA 1.973 64.198 62.300 -0.126 0.000 1.024 136 V CB -0.363 31.377 31.823 -0.138 0.000 0.648 136 V HN 0.338 nan 8.190 nan 0.000 0.447 137 I N -0.448 120.080 120.570 -0.070 0.000 2.286 137 I HA -0.277 3.894 4.170 0.002 0.000 0.248 137 I C 2.569 178.797 176.117 0.186 0.000 1.115 137 I CA 1.900 63.218 61.300 0.030 0.000 1.392 137 I CB -0.669 37.267 38.000 -0.106 0.000 1.065 137 I HN 0.459 nan 8.210 nan 0.000 0.418 138 H N 1.235 120.321 119.070 0.027 0.000 2.387 138 H HA -0.114 4.443 4.556 0.002 0.000 0.299 138 H C 2.160 177.551 175.328 0.104 0.000 1.090 138 H CA 1.723 57.839 56.048 0.113 0.000 1.332 138 H CB -0.047 29.803 29.762 0.148 0.000 1.386 138 H HN 0.341 nan 8.280 nan 0.000 0.516 139 G N 0.903 109.750 108.800 0.078 0.000 2.448 139 G HA2 -0.148 3.813 3.960 0.002 0.000 0.219 139 G HA3 -0.148 3.813 3.960 0.002 0.000 0.219 139 G C 1.817 176.707 174.900 -0.017 0.000 1.127 139 G CA 0.369 45.480 45.100 0.019 0.000 0.766 139 G HN 0.390 nan 8.290 nan 0.000 0.552 140 L N 0.188 121.427 121.223 0.027 0.000 2.599 140 L HA 0.233 4.575 4.340 0.002 0.000 0.230 140 L C 2.062 178.865 176.870 -0.113 0.000 1.141 140 L CA 0.481 55.327 54.840 0.010 0.000 0.877 140 L CB 0.036 42.185 42.059 0.152 0.000 1.009 140 L HN 0.381 nan 8.230 nan 0.000 0.447 141 G N -1.478 107.261 108.800 -0.101 0.000 2.157 141 G HA2 -0.311 3.650 3.960 0.002 0.000 0.248 141 G HA3 -0.311 3.650 3.960 0.002 0.000 0.248 141 G C 0.042 174.862 174.900 -0.134 0.000 0.979 141 G CA -0.463 44.554 45.100 -0.138 0.000 0.650 141 G HN 0.225 nan 8.290 nan 0.000 0.529 142 Y N 1.294 121.616 120.300 0.037 0.000 2.497 142 Y HA 0.365 4.916 4.550 0.002 0.000 0.334 142 Y C 1.549 177.568 175.900 0.197 0.000 1.199 142 Y CA 0.131 58.284 58.100 0.088 0.000 1.425 142 Y CB 0.325 38.836 38.460 0.085 0.000 1.291 142 Y HN 0.308 nan 8.280 nan 0.000 0.562 143 H N 3.377 122.595 119.070 0.247 0.000 2.683 143 H HA 0.342 4.899 4.556 0.002 0.000 0.339 143 H C -0.579 174.884 175.328 0.226 0.000 1.081 143 H CA -0.373 55.801 56.048 0.212 0.000 1.432 143 H CB 0.696 30.564 29.762 0.177 0.000 1.462 143 H HN 0.428 nan 8.280 nan 0.000 0.557 144 I N 2.482 123.238 120.570 0.310 0.000 2.436 144 I HA 0.398 4.569 4.170 0.002 0.000 0.289 144 I C -0.285 175.944 176.117 0.187 0.000 1.010 144 I CA -0.571 60.861 61.300 0.220 0.000 1.098 144 I CB 1.693 39.805 38.000 0.186 0.000 1.266 144 I HN 0.547 nan 8.210 nan 0.000 0.434 145 A N 7.228 130.148 122.820 0.166 0.000 2.340 145 A HA 0.807 5.128 4.320 0.002 0.000 0.331 145 A C -0.666 176.997 177.584 0.132 0.000 1.140 145 A CA -0.566 51.559 52.037 0.146 0.000 0.801 145 A CB 1.109 20.192 19.000 0.139 0.000 1.234 145 A HN 0.523 nan 8.150 nan 0.000 0.469 146 I N 2.232 122.876 120.570 0.123 0.000 2.304 146 I HA 0.244 4.415 4.170 0.002 0.000 0.291 146 I C -0.142 175.971 176.117 -0.008 0.000 1.018 146 I CA -0.393 60.958 61.300 0.085 0.000 1.260 146 I CB 0.692 38.737 38.000 0.075 0.000 1.390 146 I HN 0.590 nan 8.210 nan 0.000 0.475 147 D N 5.288 125.670 120.400 -0.031 0.000 2.283 147 D HA 0.124 4.765 4.640 0.002 0.000 0.248 147 D C -0.236 175.941 176.300 -0.205 0.000 1.072 147 D CA 0.265 54.209 54.000 -0.093 0.000 0.929 147 D CB 0.847 41.603 40.800 -0.074 0.000 1.182 147 D HN 0.423 nan 8.370 nan 0.000 0.433 148 D N 1.006 121.234 120.400 -0.286 0.000 2.735 148 D HA -0.152 4.489 4.640 0.002 0.000 0.235 148 D C 0.101 176.143 176.300 -0.431 0.000 1.175 148 D CA 0.502 54.224 54.000 -0.464 0.000 0.683 148 D CB -1.513 38.894 40.800 -0.656 0.000 1.008 148 D HN 0.235 nan 8.370 nan 0.000 0.416 149 V N -2.878 116.765 119.914 -0.452 0.000 2.843 149 V HA 0.369 4.490 4.120 0.002 0.000 0.305 149 V C 1.390 177.241 176.094 -0.405 0.000 1.065 149 V CA 0.039 62.022 62.300 -0.530 0.000 1.116 149 V CB 1.660 32.834 31.823 -1.082 0.000 0.968 149 V HN 0.466 nan 8.190 nan 0.000 0.487 150 S N 0.575 116.195 115.700 -0.134 0.000 3.490 150 S HA -0.179 4.292 4.470 0.002 0.000 0.301 150 S C 0.348 174.986 174.600 0.063 0.000 1.233 150 S CA 0.929 59.174 58.200 0.074 0.000 0.914 150 S CB -1.750 61.554 63.200 0.173 0.000 1.047 150 S HN 1.130 nan 8.310 nan 0.000 0.602 151 C N 0.461 119.691 119.300 -0.116 0.000 2.667 151 C HA 0.787 5.248 4.460 0.002 0.000 0.323 151 C C 1.749 176.637 174.990 -0.169 0.000 1.214 151 C CA 0.044 58.948 59.018 -0.189 0.000 1.721 151 C CB 0.707 28.199 27.740 -0.413 0.000 2.275 151 C HN 1.093 nan 8.230 nan 0.000 0.491 152 G N 1.778 110.489 108.800 -0.148 0.000 2.634 152 G HA2 -0.240 3.721 3.960 0.002 0.000 0.309 152 G HA3 -0.240 3.721 3.960 0.002 0.000 0.309 152 G C 0.296 175.129 174.900 -0.112 0.000 1.265 152 G CA 0.983 45.999 45.100 -0.139 0.000 0.998 152 G HN 1.428 nan 8.290 nan 0.000 0.551 153 L N -1.004 120.147 121.223 -0.120 0.000 2.592 153 L HA 0.498 4.839 4.340 0.002 0.000 0.227 153 L C 1.022 177.822 176.870 -0.117 0.000 1.127 153 L CA 0.405 55.185 54.840 -0.099 0.000 0.884 153 L CB -0.481 41.527 42.059 -0.085 0.000 1.065 153 L HN 0.258 nan 8.230 nan 0.000 0.457 154 N N 1.562 120.182 118.700 -0.134 0.000 3.243 154 N HA 0.091 4.832 4.740 0.002 0.000 0.310 154 N C 0.201 175.654 175.510 -0.096 0.000 1.313 154 N CA 0.268 53.226 53.050 -0.154 0.000 1.204 154 N CB -0.085 38.295 38.487 -0.178 0.000 1.483 154 N HN 0.613 nan 8.380 nan 0.000 0.553 155 S N -0.710 114.959 115.700 -0.052 0.000 2.645 155 S HA 0.171 4.642 4.470 0.002 0.000 0.266 155 S C 1.454 176.106 174.600 0.087 0.000 1.258 155 S CA -0.749 57.476 58.200 0.041 0.000 0.990 155 S CB 1.072 64.273 63.200 0.001 0.000 0.967 155 S HN 0.232 nan 8.310 nan 0.000 0.556 156 L N 0.778 122.079 121.223 0.129 0.000 2.042 156 L HA -0.059 4.282 4.340 0.002 0.000 0.210 156 L C 2.547 179.385 176.870 -0.053 0.000 1.076 156 L CA 2.292 57.144 54.840 0.020 0.000 0.749 156 L CB -1.083 40.830 42.059 -0.244 0.000 0.893 156 L HN 1.008 nan 8.230 nan 0.000 0.432 157 E N -0.420 119.752 120.200 -0.048 0.000 2.097 157 E HA -0.334 4.017 4.350 0.002 0.000 0.196 157 E C 2.421 178.979 176.600 -0.070 0.000 1.000 157 E CA 1.544 57.917 56.400 -0.045 0.000 0.804 157 E CB -0.180 29.499 29.700 -0.035 0.000 0.740 157 E HN 0.543 nan 8.360 nan 0.000 0.454 158 R N 0.309 120.734 120.500 -0.125 0.000 2.075 158 R HA -0.050 4.291 4.340 0.002 0.000 0.232 158 R C 1.063 177.146 176.300 -0.363 0.000 1.126 158 R CA 0.827 56.752 56.100 -0.291 0.000 0.963 158 R CB -0.103 29.971 30.300 -0.376 0.000 0.858 158 R HN 0.009 nan 8.270 nan 0.000 0.435 162 Y N 2.177 122.539 120.300 0.103 0.000 2.544 162 Y HA 0.467 5.018 4.550 0.002 0.000 0.286 162 Y C 2.069 178.023 175.900 0.089 0.000 1.141 162 Y CA -0.631 57.548 58.100 0.131 0.000 1.299 162 Y CB -0.520 38.012 38.460 0.119 0.000 1.030 162 Y HN 0.338 nan 8.280 nan 0.000 0.543 163 L N 1.382 122.726 121.223 0.203 0.000 2.051 163 L HA -0.161 4.180 4.340 0.002 0.000 0.214 163 L C -0.606 176.211 176.870 -0.088 0.000 1.076 163 L CA 2.047 56.949 54.840 0.102 0.000 0.758 163 L CB -1.713 40.410 42.059 0.108 0.000 0.890 163 L HN 0.020 nan 8.230 nan 0.000 0.433 164 P HA -0.161 nan 4.420 nan 0.000 0.219 164 P C 0.620 177.496 177.300 -0.706 0.000 1.146 164 P CA 1.466 64.197 63.100 -0.615 0.000 0.808 164 P CB -0.077 30.985 31.700 -1.063 0.000 0.779 165 Y N -1.151 119.038 120.300 -0.185 0.000 2.458 165 Y HA 0.253 4.804 4.550 0.002 0.000 0.256 165 Y C 1.359 177.242 175.900 -0.028 0.000 1.159 165 Y CA -0.968 56.936 58.100 -0.327 0.000 1.261 165 Y CB -0.600 37.715 38.460 -0.242 0.000 1.119 165 Y HN -0.017 nan 8.280 nan 0.000 0.524 166 I N -3.138 117.504 120.570 0.119 0.000 2.750 166 I HA 0.459 4.630 4.170 0.002 0.000 0.308 166 I C 0.234 176.422 176.117 0.117 0.000 1.016 166 I CA -0.924 60.474 61.300 0.164 0.000 1.098 166 I CB 2.118 40.239 38.000 0.202 0.000 1.279 166 I HN -0.148 nan 8.210 nan 0.000 0.454 167 I N 1.542 122.170 120.570 0.096 0.000 4.439 167 I HA 0.373 4.544 4.170 0.002 0.000 0.331 167 I C -0.024 176.128 176.117 0.058 0.000 1.345 167 I CA 0.428 61.743 61.300 0.025 0.000 1.193 167 I CB 0.020 37.935 38.000 -0.143 0.000 1.221 167 I HN 0.846 nan 8.210 nan 0.000 0.429 168 E N 1.630 121.898 120.200 0.114 0.000 2.335 168 E HA 0.463 4.814 4.350 0.002 0.000 0.280 168 E C -1.420 175.279 176.600 0.165 0.000 0.918 168 E CA -0.716 55.767 56.400 0.138 0.000 0.765 168 E CB 1.984 31.756 29.700 0.121 0.000 1.218 168 E HN 0.202 nan 8.360 nan 0.000 0.425 169 I N 0.247 120.942 120.570 0.208 0.000 2.545 169 I HA 0.615 4.786 4.170 0.002 0.000 0.292 169 I C -1.246 174.967 176.117 0.160 0.000 1.040 169 I CA -0.948 60.454 61.300 0.170 0.000 1.068 169 I CB 1.971 40.085 38.000 0.190 0.000 1.251 169 I HN 0.285 nan 8.210 nan 0.000 0.424 170 K N 5.320 125.730 120.400 0.017 0.000 2.324 170 K HA 0.554 4.875 4.320 0.002 0.000 0.253 170 K C -1.725 174.829 176.600 -0.076 0.000 0.932 170 K CA -0.507 55.751 56.287 -0.049 0.000 0.799 170 K CB 2.931 35.410 32.500 -0.036 0.000 1.154 170 K HN 0.598 nan 8.250 nan 0.000 0.425 171 F N 1.361 121.166 119.950 -0.242 0.000 2.493 171 F HA 0.292 4.820 4.527 0.002 0.000 0.329 171 F C -0.488 175.255 175.800 -0.095 0.000 1.126 171 F CA -0.504 57.397 58.000 -0.164 0.000 0.937 171 F CB 1.819 40.758 39.000 -0.101 0.000 1.146 171 F HN 0.409 nan 8.300 nan 0.000 0.442 172 S N 7.036 122.620 115.700 -0.193 0.000 2.498 172 S HA 0.354 4.825 4.470 0.002 0.000 0.324 172 S C 0.929 175.630 174.600 0.168 0.000 1.071 172 S CA -0.703 57.504 58.200 0.012 0.000 1.113 172 S CB 0.549 63.705 63.200 -0.073 0.000 0.976 172 S HN 0.859 nan 8.310 nan 0.000 0.462 173 L N 4.925 126.327 121.223 0.299 0.000 2.127 173 L HA -0.099 4.242 4.340 0.002 0.000 0.211 173 L C 2.012 179.015 176.870 0.221 0.000 1.089 173 L CA 1.210 56.257 54.840 0.345 0.000 0.757 173 L CB -0.472 41.732 42.059 0.241 0.000 0.899 173 L HN 0.699 nan 8.230 nan 0.000 0.434 174 I N -0.708 119.937 120.570 0.126 0.000 2.335 174 I HA -0.316 3.855 4.170 0.002 0.000 0.251 174 I C 2.063 178.077 176.117 -0.171 0.000 1.129 174 I CA 1.285 62.582 61.300 -0.005 0.000 1.402 174 I CB -0.376 37.605 38.000 -0.031 0.000 1.069 174 I HN 0.284 nan 8.210 nan 0.000 0.424 175 H N -1.099 117.795 119.070 -0.293 0.000 2.555 175 H HA 0.054 4.611 4.556 0.002 0.000 0.269 175 H C 0.068 174.918 175.328 -0.797 0.000 0.988 175 H CA 0.769 56.444 56.048 -0.622 0.000 1.178 175 H CB 0.038 29.249 29.762 -0.920 0.000 1.373 175 H HN 0.217 nan 8.280 nan 0.000 0.588 176 F N -0.650 119.308 119.950 0.013 0.000 2.749 176 F HA 0.281 4.809 4.527 0.002 0.000 0.380 176 F C 1.179 176.994 175.800 0.025 0.000 1.365 176 F CA -0.726 57.282 58.000 0.013 0.000 1.186 176 F CB 0.439 39.464 39.000 0.043 0.000 1.080 176 F HN -0.135 nan 8.300 nan 0.000 0.513 177 K N 0.252 120.719 120.400 0.112 0.000 2.089 177 K HA -0.194 4.127 4.320 0.002 0.000 0.210 177 K C 1.086 177.737 176.600 0.084 0.000 1.048 177 K CA 1.619 57.952 56.287 0.076 0.000 0.926 177 K CB -0.016 32.495 32.500 0.018 0.000 0.714 177 K HN 0.264 nan 8.250 nan 0.000 0.448 178 N N 0.414 119.165 118.700 0.086 0.000 2.336 178 N HA 0.080 4.821 4.740 0.002 0.000 0.189 178 N C 0.088 175.647 175.510 0.082 0.000 1.113 178 N CA 0.336 53.427 53.050 0.068 0.000 0.858 178 N CB 0.431 38.947 38.487 0.047 0.000 0.970 178 N HN 0.162 nan 8.380 nan 0.000 0.471 179 I N 2.754 123.393 120.570 0.115 0.000 2.337 179 I HA 0.181 4.352 4.170 0.002 0.000 0.291 179 I C -2.083 174.082 176.117 0.080 0.000 1.046 179 I CA -1.740 59.619 61.300 0.099 0.000 1.324 179 I CB 0.595 38.655 38.000 0.100 0.000 1.409 179 I HN -0.363 nan 8.210 nan 0.000 0.494 180 P HA -0.075 nan 4.420 nan 0.000 0.261 180 P C 0.666 177.989 177.300 0.038 0.000 1.183 180 P CA -0.178 62.949 63.100 0.045 0.000 0.761 180 P CB 0.566 32.288 31.700 0.038 0.000 0.785 181 L N 4.757 125.994 121.223 0.024 0.000 2.081 181 L HA -0.222 4.119 4.340 0.002 0.000 0.212 181 L C 2.120 178.958 176.870 -0.053 0.000 1.080 181 L CA 2.017 56.854 54.840 -0.005 0.000 0.754 181 L CB -1.058 40.991 42.059 -0.017 0.000 0.893 181 L HN 0.533 nan 8.230 nan 0.000 0.433 182 E N -1.931 118.243 120.200 -0.044 0.000 2.204 182 E HA -0.208 4.143 4.350 0.002 0.000 0.194 182 E C 1.311 177.891 176.600 -0.034 0.000 0.989 182 E CA 1.370 57.732 56.400 -0.062 0.000 0.824 182 E CB -0.293 29.398 29.700 -0.015 0.000 0.756 182 E HN 0.495 nan 8.360 nan 0.000 0.477 183 D N 0.842 121.247 120.400 0.007 0.000 2.120 183 D HA -0.092 4.549 4.640 0.002 0.000 0.202 183 D C 1.991 178.351 176.300 0.101 0.000 0.972 183 D CA 0.525 54.551 54.000 0.043 0.000 0.837 183 D CB -0.298 40.550 40.800 0.081 0.000 0.989 183 D HN 0.173 nan 8.370 nan 0.000 0.469 184 L N 1.049 122.333 121.223 0.102 0.000 2.079 184 L HA -0.090 4.252 4.340 0.002 0.000 0.210 184 L C 2.229 179.137 176.870 0.063 0.000 1.081 184 L CA 1.141 56.066 54.840 0.141 0.000 0.752 184 L CB -0.613 41.490 42.059 0.073 0.000 0.896 184 L HN -0.001 nan 8.230 nan 0.000 0.433 185 L N -1.505 119.683 121.223 -0.058 0.000 2.127 185 L HA -0.263 4.078 4.340 0.002 0.000 0.211 185 L C 2.381 179.175 176.870 -0.126 0.000 1.089 185 L CA 1.080 55.828 54.840 -0.154 0.000 0.757 185 L CB -0.433 41.450 42.059 -0.292 0.000 0.899 185 L HN 0.309 nan 8.230 nan 0.000 0.434 186 L N -1.814 119.332 121.223 -0.129 0.000 2.093 186 L HA -0.197 4.144 4.340 0.002 0.000 0.208 186 L C 2.410 179.098 176.870 -0.303 0.000 1.085 186 L CA 1.165 55.868 54.840 -0.227 0.000 0.755 186 L CB -0.517 41.358 42.059 -0.308 0.000 0.904 186 L HN 0.132 nan 8.230 nan 0.000 0.435 187 F N 0.108 119.993 119.950 -0.109 0.000 2.146 187 F HA -0.156 4.372 4.527 0.002 0.000 0.298 187 F C 2.365 178.124 175.800 -0.069 0.000 1.096 187 F CA 1.197 59.160 58.000 -0.063 0.000 1.275 187 F CB -0.496 38.537 39.000 0.054 0.000 1.008 187 F HN -0.097 nan 8.300 nan 0.000 0.480 188 I N 0.180 120.692 120.570 -0.097 0.000 2.163 188 I HA -0.347 3.824 4.170 0.002 0.000 0.243 188 I C 2.526 178.579 176.117 -0.105 0.000 1.085 188 I CA 1.593 62.725 61.300 -0.280 0.000 1.347 188 I CB -0.545 37.181 38.000 -0.457 0.000 1.044 188 I HN 0.088 nan 8.210 nan 0.000 0.408 189 K N 1.409 121.740 120.400 -0.115 0.000 2.063 189 K HA -0.224 4.097 4.320 0.002 0.000 0.208 189 K C 2.202 178.720 176.600 -0.137 0.000 1.048 189 K CA 1.607 57.832 56.287 -0.103 0.000 0.928 189 K CB -0.143 32.306 32.500 -0.084 0.000 0.713 189 K HN 0.310 nan 8.250 nan 0.000 0.442 190 A N 0.462 123.178 122.820 -0.173 0.000 1.883 190 A HA -0.175 4.146 4.320 0.002 0.000 0.217 190 A C 1.909 179.342 177.584 -0.252 0.000 1.186 190 A CA 1.547 53.436 52.037 -0.246 0.000 0.624 190 A CB -1.081 17.702 19.000 -0.362 0.000 0.822 190 A HN 0.612 nan 8.150 nan 0.000 0.444 191 W N -0.501 120.682 121.300 -0.195 0.000 2.388 191 W HA 0.028 4.689 4.660 0.002 0.000 0.294 191 W C 2.760 178.860 176.519 -0.699 0.000 1.212 191 W CA 0.959 58.120 57.345 -0.306 0.000 1.271 191 W CB -0.055 29.287 29.460 -0.197 0.000 1.126 191 W HN 0.402 nan 8.180 nan 0.000 0.535 192 A N 0.396 122.829 122.820 -0.646 0.000 1.902 192 A HA -0.286 4.035 4.320 0.002 0.000 0.217 192 A C 1.704 179.144 177.584 -0.240 0.000 1.181 192 A CA 2.222 53.861 52.037 -0.663 0.000 0.623 192 A CB -1.087 17.770 19.000 -0.239 0.000 0.818 192 A HN 0.424 nan 8.150 nan 0.000 0.443 193 N N -1.369 117.249 118.700 -0.137 0.000 2.171 193 N HA -0.128 4.613 4.740 0.002 0.000 0.184 193 N C 1.456 176.946 175.510 -0.035 0.000 1.021 193 N CA 1.570 54.578 53.050 -0.070 0.000 0.854 193 N CB -0.413 38.033 38.487 -0.069 0.000 0.994 193 N HN 0.386 nan 8.380 nan 0.000 0.426 194 F N 1.105 120.967 119.950 -0.146 0.000 2.091 194 F HA -0.172 4.356 4.527 0.002 0.000 0.299 194 F C 2.154 177.938 175.800 -0.026 0.000 1.103 194 F CA 1.783 59.730 58.000 -0.087 0.000 1.228 194 F CB -0.708 38.237 39.000 -0.090 0.000 0.984 194 F HN 0.150 nan 8.300 nan 0.000 0.477 195 A N 0.049 122.941 122.820 0.119 0.000 1.865 195 A HA -0.248 4.073 4.320 0.002 0.000 0.217 195 A C 2.170 179.729 177.584 -0.042 0.000 1.191 195 A CA 1.836 53.909 52.037 0.060 0.000 0.623 195 A CB -0.930 18.124 19.000 0.089 0.000 0.826 195 A HN 0.516 nan 8.150 nan 0.000 0.444 196 Q N -0.206 119.568 119.800 -0.043 0.000 2.050 196 Q HA -0.153 4.189 4.340 0.002 0.000 0.202 196 Q C 2.000 177.949 176.000 -0.085 0.000 0.980 196 Q CA 1.475 57.255 55.803 -0.037 0.000 0.840 196 Q CB -0.382 28.343 28.738 -0.022 0.000 0.898 196 Q HN 0.528 nan 8.270 nan 0.000 0.424 197 K N 0.723 121.041 120.400 -0.137 0.000 2.147 197 K HA -0.042 4.279 4.320 0.002 0.000 0.205 197 K C 1.238 177.714 176.600 -0.207 0.000 1.049 197 K CA 0.687 56.875 56.287 -0.165 0.000 0.936 197 K CB -0.123 32.264 32.500 -0.187 0.000 0.722 197 K HN 0.273 nan 8.250 nan 0.000 0.446 198 N N 0.982 119.511 118.700 -0.284 0.000 2.235 198 N HA 0.024 4.765 4.740 0.002 0.000 0.209 198 N C -0.641 174.789 175.510 -0.134 0.000 1.122 198 N CA -0.011 52.878 53.050 -0.267 0.000 0.845 198 N CB 0.512 38.711 38.487 -0.481 0.000 1.004 198 N HN 0.090 nan 8.380 nan 0.000 0.499 199 K N 0.786 121.134 120.400 -0.086 0.000 3.156 199 K HA -0.169 4.152 4.320 0.002 0.000 0.266 199 K C -0.567 176.030 176.600 -0.006 0.000 0.966 199 K CA 0.510 56.778 56.287 -0.033 0.000 0.719 199 K CB -1.521 30.961 32.500 -0.030 0.000 1.333 199 K HN 0.294 nan 8.250 nan 0.000 0.468 200 L N 0.479 121.711 121.223 0.016 0.000 2.360 200 L HA 0.309 4.650 4.340 0.002 0.000 0.271 200 L C 0.590 177.527 176.870 0.113 0.000 1.057 200 L CA -1.068 53.816 54.840 0.073 0.000 0.803 200 L CB 0.849 42.986 42.059 0.130 0.000 1.207 200 L HN 0.006 nan 8.230 nan 0.000 0.445 201 D N 1.338 121.809 120.400 0.118 0.000 2.351 201 D HA 0.160 4.801 4.640 0.002 0.000 0.251 201 D C -0.756 175.700 176.300 0.259 0.000 1.137 201 D CA 0.220 54.310 54.000 0.151 0.000 0.879 201 D CB 1.055 41.915 40.800 0.099 0.000 1.181 201 D HN 0.092 nan 8.370 nan 0.000 0.448 202 F N 3.089 123.099 119.950 0.100 0.000 2.404 202 F HA 0.326 4.854 4.527 0.002 0.000 0.354 202 F C -0.728 175.132 175.800 0.099 0.000 1.122 202 F CA -0.966 57.103 58.000 0.116 0.000 1.080 202 F CB 0.944 40.038 39.000 0.155 0.000 1.131 202 F HN -0.018 nan 8.300 nan 0.000 0.471 203 V N 6.758 126.490 119.914 -0.304 0.000 2.459 203 V HA 0.461 4.582 4.120 0.002 0.000 0.295 203 V C -0.652 175.084 176.094 -0.597 0.000 1.029 203 V CA -0.882 61.167 62.300 -0.419 0.000 0.874 203 V CB 1.565 33.199 31.823 -0.315 0.000 0.985 203 V HN 0.513 nan 8.190 nan 0.000 0.438 204 V N 4.802 124.448 119.914 -0.448 0.000 2.357 204 V HA 0.406 4.527 4.120 0.002 0.000 0.284 204 V C 0.150 176.196 176.094 -0.079 0.000 1.018 204 V CA -0.554 61.570 62.300 -0.294 0.000 0.841 204 V CB 1.333 32.941 31.823 -0.358 0.000 0.991 204 V HN 0.904 nan 8.190 nan 0.000 0.437 205 E N 2.596 122.812 120.200 0.026 0.000 2.250 205 E HA 0.587 4.938 4.350 0.002 0.000 0.265 205 E C 0.948 177.631 176.600 0.139 0.000 1.033 205 E CA 0.065 56.546 56.400 0.135 0.000 0.888 205 E CB 1.554 31.348 29.700 0.157 0.000 1.151 205 E HN 0.966 nan 8.360 nan 0.000 0.412 206 G N 1.535 110.422 108.800 0.145 0.000 2.149 206 G HA2 -0.258 3.703 3.960 0.002 0.000 0.235 206 G HA3 -0.258 3.703 3.960 0.002 0.000 0.235 206 G C 0.022 174.989 174.900 0.112 0.000 1.018 206 G CA -0.245 44.927 45.100 0.119 0.000 0.728 206 G HN 0.409 nan 8.290 nan 0.000 0.508 207 I N 0.439 121.080 120.570 0.118 0.000 2.379 207 I HA 0.217 4.388 4.170 0.002 0.000 0.290 207 I C 1.502 177.675 176.117 0.094 0.000 1.063 207 I CA -0.382 60.982 61.300 0.106 0.000 1.351 207 I CB 1.289 39.363 38.000 0.123 0.000 1.410 207 I HN 0.137 nan 8.210 nan 0.000 0.505 208 E N 3.846 124.094 120.200 0.079 0.000 2.208 208 E HA -0.055 4.296 4.350 0.002 0.000 0.193 208 E C 0.367 177.005 176.600 0.063 0.000 0.988 208 E CA 0.838 57.279 56.400 0.067 0.000 0.828 208 E CB 0.357 30.092 29.700 0.058 0.000 0.763 208 E HN 0.836 nan 8.360 nan 0.000 0.478 209 T N -6.771 107.823 114.554 0.067 0.000 2.686 209 T HA 0.452 4.803 4.350 0.002 0.000 0.308 209 T C 0.711 175.450 174.700 0.066 0.000 1.667 209 T CA -0.241 61.895 62.100 0.060 0.000 0.987 209 T CB 0.709 69.608 68.868 0.051 0.000 1.652 209 T HN -0.178 nan 8.240 nan 0.000 0.496 210 K N -0.417 120.018 120.400 0.058 0.000 2.283 210 K HA 0.251 4.572 4.320 0.002 0.000 0.202 210 K C 2.450 179.089 176.600 0.064 0.000 1.048 210 K CA 2.366 58.688 56.287 0.059 0.000 0.948 210 K CB -1.806 30.721 32.500 0.045 0.000 0.742 210 K HN 1.029 nan 8.250 nan 0.000 0.458 211 E N 1.125 121.361 120.200 0.059 0.000 2.077 211 E HA -0.058 4.293 4.350 0.002 0.000 0.193 211 E C 1.788 178.432 176.600 0.074 0.000 0.989 211 E CA 1.182 57.618 56.400 0.061 0.000 0.800 211 E CB -1.314 28.417 29.700 0.052 0.000 0.746 211 E HN 0.709 nan 8.360 nan 0.000 0.452 215 L N 2.237 123.555 121.223 0.159 0.000 1.971 215 L HA -0.012 4.329 4.340 0.002 0.000 0.215 215 L C 2.069 179.111 176.870 0.287 0.000 1.072 215 L CA 1.877 56.853 54.840 0.226 0.000 0.758 215 L CB -0.772 41.338 42.059 0.084 0.000 0.889 215 L HN 0.239 nan 8.230 nan 0.000 0.433 216 L N -0.030 121.278 121.223 0.142 0.000 2.043 216 L HA -0.228 4.113 4.340 0.002 0.000 0.212 216 L C 2.921 179.910 176.870 0.199 0.000 1.075 216 L CA 2.384 57.276 54.840 0.087 0.000 0.752 216 L CB -1.862 40.184 42.059 -0.020 0.000 0.891 216 L HN 0.524 nan 8.230 nan 0.000 0.432 217 E N -0.651 119.691 120.200 0.237 0.000 2.028 217 E HA -0.223 4.128 4.350 0.002 0.000 0.191 217 E C 2.290 178.964 176.600 0.122 0.000 0.988 217 E CA 1.609 58.126 56.400 0.194 0.000 0.799 217 E CB -1.195 28.598 29.700 0.156 0.000 0.755 217 E HN 0.660 nan 8.360 nan 0.000 0.447 218 S N 0.382 116.141 115.700 0.099 0.000 2.440 218 S HA -0.180 4.291 4.470 0.002 0.000 0.238 218 S C 1.144 175.608 174.600 -0.226 0.000 1.010 218 S CA 1.489 59.639 58.200 -0.083 0.000 0.972 218 S CB -0.529 62.571 63.200 -0.167 0.000 0.774 218 S HN 0.741 nan 8.310 nan 0.000 0.501 219 H N 0.700 119.776 119.070 0.010 0.000 2.524 219 H HA 0.554 5.110 4.556 0.002 0.000 0.297 219 H C 1.401 176.720 175.328 -0.015 0.000 1.115 219 H CA -0.416 55.625 56.048 -0.011 0.000 1.027 219 H CB -0.108 29.637 29.762 -0.027 0.000 1.591 219 H HN 0.429 nan 8.280 nan 0.000 0.543 220 G N 0.156 109.002 108.800 0.076 0.000 2.162 220 G HA2 -0.312 3.649 3.960 0.002 0.000 0.260 220 G HA3 -0.312 3.649 3.960 0.002 0.000 0.260 220 G C 0.212 175.156 174.900 0.074 0.000 0.976 220 G CA 0.390 45.522 45.100 0.053 0.000 0.655 220 G HN 0.336 nan 8.290 nan 0.000 0.533 221 V N 1.522 121.497 119.914 0.103 0.000 2.223 221 V HA 0.460 4.581 4.120 0.002 0.000 0.249 221 V C 1.452 177.737 176.094 0.318 0.000 1.233 221 V CA 0.988 63.367 62.300 0.132 0.000 1.131 221 V CB 0.609 32.394 31.823 -0.063 0.000 1.298 221 V HN 0.334 nan 8.190 nan 0.000 0.498 222 S N 3.816 119.671 115.700 0.258 0.000 2.387 222 S HA 0.298 4.769 4.470 0.002 0.000 0.221 222 S C 0.772 175.514 174.600 0.235 0.000 1.041 222 S CA 0.538 58.869 58.200 0.218 0.000 0.959 222 S CB 0.094 63.364 63.200 0.116 0.000 0.843 222 S HN 0.618 nan 8.310 nan 0.000 0.488 223 I N 2.673 123.408 120.570 0.274 0.000 2.390 223 I HA 0.431 4.602 4.170 0.002 0.000 0.283 223 I C -1.102 175.238 176.117 0.373 0.000 1.016 223 I CA -0.738 60.676 61.300 0.190 0.000 1.151 223 I CB 1.154 39.227 38.000 0.121 0.000 1.293 223 I HN 0.287 nan 8.210 nan 0.000 0.458 224 F N 3.730 123.735 119.950 0.092 0.000 2.741 224 F HA 0.564 5.092 4.527 0.002 0.000 0.311 224 F C -1.157 174.612 175.800 -0.051 0.000 1.149 224 F CA -1.154 56.882 58.000 0.059 0.000 0.930 224 F CB 1.302 40.345 39.000 0.072 0.000 1.312 224 F HN 0.241 nan 8.300 nan 0.000 0.450 225 Q N 1.826 121.583 119.800 -0.072 0.000 2.331 225 Q HA 0.629 4.970 4.340 0.002 0.000 0.257 225 Q C -0.457 175.408 176.000 -0.225 0.000 0.957 225 Q CA -0.223 55.436 55.803 -0.240 0.000 0.923 225 Q CB 1.487 30.064 28.738 -0.269 0.000 1.212 225 Q HN 1.072 nan 8.270 nan 0.000 0.443 226 G N 3.322 112.025 108.800 -0.163 0.000 2.356 226 G HA2 0.472 4.433 3.960 0.002 0.000 0.298 226 G HA3 0.472 4.433 3.960 0.002 0.000 0.298 226 G C -1.409 173.506 174.900 0.025 0.000 1.145 226 G CA -0.205 44.913 45.100 0.031 0.000 0.850 226 G HN 0.498 nan 8.290 nan 0.000 0.487 227 Y N 0.792 121.130 120.300 0.064 0.000 2.393 227 Y HA 0.433 4.984 4.550 0.002 0.000 0.341 227 Y C 0.614 176.540 175.900 0.043 0.000 0.988 227 Y CA -1.296 56.824 58.100 0.033 0.000 1.078 227 Y CB 1.654 40.125 38.460 0.018 0.000 1.203 227 Y HN 0.321 nan 8.280 nan 0.000 0.453 228 L N 2.270 123.612 121.223 0.198 0.000 2.464 228 L HA 0.289 4.630 4.340 0.002 0.000 0.264 228 L C -0.166 176.765 176.870 0.102 0.000 1.199 228 L CA -0.809 54.103 54.840 0.120 0.000 0.818 228 L CB 0.408 42.516 42.059 0.082 0.000 1.102 228 L HN 0.275 nan 8.230 nan 0.000 0.473 229 V N 2.670 122.636 119.914 0.087 0.000 2.470 229 V HA 0.200 4.321 4.120 0.002 0.000 0.276 229 V C -0.013 176.121 176.094 0.066 0.000 1.040 229 V CA -0.291 62.053 62.300 0.074 0.000 1.008 229 V CB 0.511 32.375 31.823 0.067 0.000 0.990 229 V HN 0.927 nan 8.190 nan 0.000 0.477 230 N N 3.883 122.622 118.700 0.065 0.000 2.591 230 N HA 0.341 5.082 4.740 0.002 0.000 0.263 230 N C -1.216 174.354 175.510 0.101 0.000 1.308 230 N CA -1.079 52.019 53.050 0.080 0.000 0.837 230 N CB 1.664 40.199 38.487 0.079 0.000 1.548 230 N HN 0.406 nan 8.380 nan 0.000 0.493 231 K N 0.812 121.294 120.400 0.138 0.000 2.339 231 K HA 0.314 4.635 4.320 0.002 0.000 0.286 231 K C -2.097 174.637 176.600 0.224 0.000 1.050 231 K CA -1.157 55.236 56.287 0.176 0.000 0.956 231 K CB 0.368 32.981 32.500 0.188 0.000 0.990 231 K HN 0.463 nan 8.250 nan 0.000 0.475 232 P HA 0.089 nan 4.420 nan 0.000 0.272 232 P C -0.901 176.547 177.300 0.247 0.000 1.240 232 P CA -0.195 62.986 63.100 0.136 0.000 0.791 232 P CB 0.324 32.174 31.700 0.251 0.000 0.978 233 F N -3.383 116.582 119.950 0.025 0.000 2.645 233 F HA 0.686 5.214 4.527 0.002 0.000 0.310 233 F C -3.078 172.165 175.800 -0.929 0.000 1.102 233 F CA -3.570 54.178 58.000 -0.422 0.000 0.952 233 F CB -0.004 38.886 39.000 -0.184 0.000 1.326 233 F HN 0.029 nan 8.300 nan 0.000 0.456 234 P HA 0.067 nan 4.420 nan 0.000 0.265 234 P C 0.150 177.375 177.300 -0.126 0.000 1.187 234 P CA -0.170 62.517 63.100 -0.688 0.000 0.766 234 P CB 0.560 32.056 31.700 -0.339 0.000 0.820 235 V N 0.000 119.894 119.914 -0.033 0.000 2.409 235 V HA 0.000 4.121 4.120 0.002 0.000 0.244 235 V CA 0.000 62.339 62.300 0.065 0.000 1.235 235 V CB 0.000 31.861 31.823 0.064 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556