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 1maw_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKTIFSGIQP SGVITIGNYI GALRQFVELQ HEYNCYFCIV DQHAITVWQD DATA SEQUENCE PHELRQNIRR LAALYLAVGI DPTQATLFIQ SEVPAHAQAA WMLQCIVYIG DATA SEQUENCE ELERMTQFKE KSAGKEAVSA GLLTYPPLMA ADILLYNTDI VPVGEDQKQH DATA SEQUENCE IELTRDLAER FNKRYGELFT IPEARIPKVG ARIMSLVDPT KKMSKSDPNP DATA SEQUENCE KAYITLLDDA KTIEKKIKSA VTDSEGTIRY DKEAKPGISN LLNIYSTLSG DATA SEQUENCE QSIEELERQY EGKGYGVFKA DLAQVVIETL RPIQERYHHW MESEELDRVL DATA SEQUENCE DEGAEKANRV ASEMVRKMEQ AMGLGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.056 0.000 1.302 2 K N 0.781 121.167 120.400 -0.023 0.000 2.202 2 K HA 0.562 4.881 4.320 -0.000 0.000 0.264 2 K C -0.798 175.924 176.600 0.203 0.000 1.010 2 K CA -0.055 56.296 56.287 0.106 0.000 0.940 2 K CB 1.115 33.717 32.500 0.170 0.000 0.983 2 K HN 0.573 nan 8.250 nan 0.000 0.475 3 T N 2.564 117.248 114.554 0.216 0.000 2.902 3 T HA 0.512 4.862 4.350 -0.000 0.000 0.283 3 T C 0.026 174.865 174.700 0.231 0.000 1.009 3 T CA -0.578 61.669 62.100 0.245 0.000 1.051 3 T CB 0.780 69.821 68.868 0.289 0.000 0.999 3 T HN 0.330 nan 8.240 nan 0.000 0.474 4 I N 1.882 122.564 120.570 0.187 0.000 2.730 4 I HA 0.568 4.738 4.170 -0.000 0.000 0.298 4 I C -1.349 174.817 176.117 0.081 0.000 1.089 4 I CA -0.975 60.373 61.300 0.079 0.000 1.041 4 I CB 2.303 40.256 38.000 -0.078 0.000 1.235 4 I HN 0.556 nan 8.210 nan 0.000 0.423 5 F N 3.763 123.656 119.950 -0.095 0.000 2.556 5 F HA 0.585 5.111 4.527 -0.000 0.000 0.314 5 F C -0.477 175.194 175.800 -0.216 0.000 1.106 5 F CA -0.284 57.647 58.000 -0.115 0.000 0.911 5 F CB 1.931 40.927 39.000 -0.007 0.000 1.190 5 F HN 0.293 nan 8.300 nan 0.000 0.448 6 S N 3.416 118.649 115.700 -0.778 0.000 2.672 6 S HA 0.665 5.135 4.470 -0.000 0.000 0.291 6 S C -0.547 173.768 174.600 -0.474 0.000 1.145 6 S CA -0.415 57.501 58.200 -0.473 0.000 1.013 6 S CB 0.971 63.794 63.200 -0.629 0.000 1.017 6 S HN 1.073 nan 8.310 nan 0.000 0.487 7 G N 4.290 113.020 108.800 -0.118 0.000 2.325 7 G HA2 0.550 4.510 3.960 -0.000 0.000 0.298 7 G HA3 0.550 4.510 3.960 -0.000 0.000 0.298 7 G C -0.465 174.376 174.900 -0.099 0.000 1.134 7 G CA -0.445 44.612 45.100 -0.070 0.000 0.876 7 G HN 0.655 nan 8.290 nan 0.000 0.452 8 I N 2.064 122.531 120.570 -0.171 0.000 2.362 8 I HA 0.260 4.429 4.170 -0.000 0.000 0.289 8 I C -0.105 175.927 176.117 -0.142 0.000 0.994 8 I CA -1.091 60.113 61.300 -0.161 0.000 1.158 8 I CB 1.494 39.296 38.000 -0.330 0.000 1.315 8 I HN 0.285 nan 8.210 nan 0.000 0.451 9 Q N 7.558 127.304 119.800 -0.090 0.000 2.293 9 Q HA 0.249 4.588 4.340 -0.000 0.000 0.263 9 Q C -2.166 173.784 176.000 -0.083 0.000 1.002 9 Q CA -1.490 54.267 55.803 -0.077 0.000 0.910 9 Q CB 1.189 29.890 28.738 -0.062 0.000 1.185 9 Q HN 0.344 nan 8.270 nan 0.000 0.401 10 P HA 0.057 nan 4.420 nan 0.000 0.269 10 P C -0.523 176.744 177.300 -0.055 0.000 1.263 10 P CA 0.178 63.228 63.100 -0.083 0.000 0.813 10 P CB 0.604 32.252 31.700 -0.086 0.000 0.868 11 S N 1.604 117.275 115.700 -0.048 0.000 2.998 11 S HA 0.244 4.714 4.470 -0.000 0.000 0.256 11 S C 1.212 175.795 174.600 -0.028 0.000 0.970 11 S CA 0.142 58.322 58.200 -0.033 0.000 1.238 11 S CB 0.164 63.343 63.200 -0.036 0.000 1.170 11 S HN 0.650 nan 8.310 nan 0.000 0.663 12 G N 1.734 110.516 108.800 -0.030 0.000 2.447 12 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.293 12 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.293 12 G C 0.133 175.012 174.900 -0.035 0.000 0.894 12 G CA 1.080 46.165 45.100 -0.025 0.000 1.066 12 G HN 1.090 nan 8.290 nan 0.000 0.503 13 V N 1.254 121.145 119.914 -0.038 0.000 3.557 13 V HA 0.371 4.491 4.120 -0.000 0.000 0.335 13 V C 0.299 176.367 176.094 -0.043 0.000 1.061 13 V CA -0.524 61.753 62.300 -0.039 0.000 1.507 13 V CB -0.028 31.788 31.823 -0.011 0.000 0.821 13 V HN 0.763 nan 8.190 nan 0.000 0.496 14 I N 2.415 122.966 120.570 -0.032 0.000 2.529 14 I HA 0.633 4.802 4.170 -0.000 0.000 0.284 14 I C 0.725 176.838 176.117 -0.008 0.000 1.082 14 I CA 0.464 61.760 61.300 -0.007 0.000 1.406 14 I CB 1.591 39.620 38.000 0.049 0.000 1.405 14 I HN 0.569 nan 8.210 nan 0.000 0.548 15 T N 2.875 117.427 114.554 -0.003 0.000 2.788 15 T HA 0.227 4.577 4.350 -0.000 0.000 0.280 15 T C 0.964 175.697 174.700 0.056 0.000 0.984 15 T CA -0.548 61.571 62.100 0.032 0.000 0.972 15 T CB 1.594 70.474 68.868 0.020 0.000 1.039 15 T HN 0.708 nan 8.240 nan 0.000 0.530 16 I N 1.414 122.020 120.570 0.061 0.000 2.286 16 I HA 0.068 4.237 4.170 -0.000 0.000 0.248 16 I C 2.402 178.596 176.117 0.128 0.000 1.115 16 I CA 1.873 63.219 61.300 0.077 0.000 1.392 16 I CB -1.035 36.991 38.000 0.044 0.000 1.065 16 I HN 0.911 nan 8.210 nan 0.000 0.418 17 G N -0.372 108.479 108.800 0.085 0.000 2.408 17 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.217 17 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.217 17 G C 1.538 176.471 174.900 0.055 0.000 1.150 17 G CA 0.929 46.068 45.100 0.064 0.000 0.776 17 G HN 0.520 nan 8.290 nan 0.000 0.542 18 N N -1.177 117.561 118.700 0.062 0.000 2.244 18 N HA -0.126 4.614 4.740 -0.000 0.000 0.183 18 N C 1.818 177.368 175.510 0.067 0.000 1.016 18 N CA 0.922 54.006 53.050 0.057 0.000 0.866 18 N CB -0.275 38.251 38.487 0.065 0.000 0.980 18 N HN 0.475 nan 8.380 nan 0.000 0.430 19 Y N 0.702 120.979 120.300 -0.038 0.000 2.133 19 Y HA -0.028 4.521 4.550 -0.000 0.000 0.287 19 Y C 1.909 177.768 175.900 -0.069 0.000 1.134 19 Y CA 1.506 59.568 58.100 -0.062 0.000 1.133 19 Y CB -0.135 38.291 38.460 -0.056 0.000 0.987 19 Y HN 0.067 nan 8.280 nan 0.000 0.502 20 I N -0.178 120.391 120.570 -0.001 0.000 2.361 20 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 20 I C 2.168 178.205 176.117 -0.134 0.000 1.133 20 I CA 1.546 62.795 61.300 -0.084 0.000 1.413 20 I CB -0.590 37.433 38.000 0.039 0.000 1.073 20 I HN 0.416 nan 8.210 nan 0.000 0.424 21 G N -0.813 107.929 108.800 -0.097 0.000 3.088 21 G HA2 0.428 4.388 3.960 -0.000 0.000 0.217 21 G HA3 0.428 4.388 3.960 -0.000 0.000 0.217 21 G C 0.877 175.678 174.900 -0.165 0.000 1.159 21 G CA 0.740 45.777 45.100 -0.106 0.000 0.760 21 G HN 0.469 nan 8.290 nan 0.000 0.550 22 A N -0.816 121.862 122.820 -0.236 0.000 1.461 22 A HA 0.291 4.611 4.320 -0.000 0.000 0.209 22 A C 1.550 178.838 177.584 -0.493 0.000 1.769 22 A CA 0.207 52.034 52.037 -0.351 0.000 1.456 22 A CB -0.528 18.451 19.000 -0.035 0.000 1.363 22 A HN 0.061 nan 8.150 nan 0.000 0.395 23 L N 1.080 122.182 121.223 -0.202 0.000 2.012 23 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 23 L C 2.389 179.049 176.870 -0.349 0.000 1.073 23 L CA 2.509 57.256 54.840 -0.156 0.000 0.748 23 L CB -1.107 40.863 42.059 -0.148 0.000 0.891 23 L HN 0.592 nan 8.230 nan 0.000 0.431 24 R N -0.837 119.286 120.500 -0.629 0.000 2.083 24 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 24 R C 2.252 178.330 176.300 -0.369 0.000 1.137 24 R CA 1.557 57.292 56.100 -0.607 0.000 0.951 24 R CB -0.208 29.632 30.300 -0.767 0.000 0.851 24 R HN 0.422 nan 8.270 nan 0.000 0.434 25 Q N -0.617 118.919 119.800 -0.440 0.000 2.297 25 Q HA -0.181 4.159 4.340 -0.000 0.000 0.208 25 Q C 1.403 177.221 176.000 -0.303 0.000 0.981 25 Q CA 1.331 56.901 55.803 -0.388 0.000 0.876 25 Q CB 0.076 28.519 28.738 -0.492 0.000 0.921 25 Q HN 0.295 nan 8.270 nan 0.000 0.446 26 F N -1.117 118.773 119.950 -0.101 0.000 2.416 26 F HA -0.092 4.435 4.527 -0.000 0.000 0.296 26 F C 2.227 177.969 175.800 -0.096 0.000 1.099 26 F CA 0.199 58.175 58.000 -0.040 0.000 1.427 26 F CB -0.737 38.306 39.000 0.073 0.000 1.079 26 F HN -0.146 nan 8.300 nan 0.000 0.536 27 V N 1.055 120.982 119.914 0.022 0.000 2.313 27 V HA -0.329 3.791 4.120 -0.000 0.000 0.253 27 V C 2.188 178.238 176.094 -0.072 0.000 1.070 27 V CA 2.536 64.810 62.300 -0.043 0.000 1.057 27 V CB -0.782 31.021 31.823 -0.033 0.000 0.653 27 V HN 0.381 nan 8.190 nan 0.000 0.450 28 E N -0.687 119.511 120.200 -0.004 0.000 2.340 28 E HA 0.014 4.364 4.350 -0.000 0.000 0.198 28 E C 1.698 178.341 176.600 0.072 0.000 0.961 28 E CA 0.147 56.594 56.400 0.079 0.000 0.905 28 E CB -0.764 29.047 29.700 0.185 0.000 0.884 28 E HN 0.342 nan 8.360 nan 0.000 0.491 29 L N 1.851 123.127 121.223 0.089 0.000 2.079 29 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 29 L C 2.430 179.407 176.870 0.178 0.000 1.081 29 L CA 2.346 57.288 54.840 0.170 0.000 0.752 29 L CB -0.770 41.390 42.059 0.168 0.000 0.896 29 L HN 0.390 nan 8.230 nan 0.000 0.433 30 Q N -2.223 117.604 119.800 0.046 0.000 2.443 30 Q HA -0.248 4.092 4.340 -0.000 0.000 0.213 30 Q C 1.482 177.439 176.000 -0.072 0.000 0.982 30 Q CA 2.029 57.822 55.803 -0.017 0.000 0.894 30 Q CB -0.559 28.113 28.738 -0.109 0.000 0.947 30 Q HN 0.638 nan 8.270 nan 0.000 0.480 31 H N 0.735 119.888 119.070 0.139 0.000 2.451 31 H HA 0.003 4.559 4.556 -0.000 0.000 0.294 31 H C 1.751 177.129 175.328 0.084 0.000 1.028 31 H CA 1.210 57.314 56.048 0.093 0.000 1.349 31 H CB 0.381 30.187 29.762 0.074 0.000 1.444 31 H HN 0.609 nan 8.280 nan 0.000 0.538 32 E N 0.069 120.409 120.200 0.234 0.000 2.190 32 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 32 E C -0.252 176.323 176.600 -0.042 0.000 0.978 32 E CA 0.438 56.894 56.400 0.093 0.000 0.839 32 E CB 0.198 29.952 29.700 0.090 0.000 0.787 32 E HN 0.355 nan 8.360 nan 0.000 0.473 33 Y N 0.996 121.332 120.300 0.060 0.000 2.545 33 Y HA 0.259 4.809 4.550 -0.000 0.000 0.324 33 Y C 0.221 176.126 175.900 0.009 0.000 1.220 33 Y CA -1.336 56.789 58.100 0.042 0.000 1.290 33 Y CB 0.921 39.412 38.460 0.051 0.000 1.355 33 Y HN -0.106 nan 8.280 nan 0.000 0.516 34 N N 1.155 119.957 118.700 0.169 0.000 2.589 34 N HA 0.292 5.032 4.740 -0.000 0.000 0.232 34 N C -1.652 173.819 175.510 -0.064 0.000 1.015 34 N CA -0.224 52.839 53.050 0.023 0.000 0.931 34 N CB 0.186 38.703 38.487 0.050 0.000 1.150 34 N HN 0.475 nan 8.380 nan 0.000 0.512 35 C N 3.099 122.303 119.300 -0.160 0.000 2.365 35 C HA 0.422 4.882 4.460 -0.000 0.000 0.351 35 C C -0.554 174.112 174.990 -0.541 0.000 1.240 35 C CA -0.475 58.365 59.018 -0.296 0.000 2.062 35 C CB -0.633 27.015 27.740 -0.153 0.000 2.387 35 C HN 0.580 nan 8.230 nan 0.000 0.537 36 Y N 1.179 121.207 120.300 -0.454 0.000 2.326 36 Y HA 0.516 5.066 4.550 -0.000 0.000 0.329 36 Y C -0.350 175.050 175.900 -0.834 0.000 0.973 36 Y CA -0.523 57.324 58.100 -0.423 0.000 1.162 36 Y CB 0.721 38.959 38.460 -0.370 0.000 1.147 36 Y HN 0.560 nan 8.280 nan 0.000 0.456 37 F N 2.680 122.479 119.950 -0.252 0.000 2.388 37 F HA 0.467 4.994 4.527 -0.000 0.000 0.358 37 F C -0.070 175.389 175.800 -0.568 0.000 1.122 37 F CA -0.803 56.954 58.000 -0.405 0.000 1.056 37 F CB 1.059 39.911 39.000 -0.246 0.000 1.155 37 F HN 0.384 nan 8.300 nan 0.000 0.461 38 C N 6.661 125.545 119.300 -0.694 0.000 2.319 38 C HA 0.657 5.117 4.460 -0.000 0.000 0.323 38 C C 0.038 174.680 174.990 -0.580 0.000 1.277 38 C CA -0.928 57.539 59.018 -0.918 0.000 1.517 38 C CB -0.652 26.520 27.740 -0.948 0.000 2.206 38 C HN 0.714 nan 8.230 nan 0.000 0.486 39 I N 6.881 127.126 120.570 -0.543 0.000 2.322 39 I HA 0.164 4.334 4.170 -0.000 0.000 0.292 39 I C 0.545 176.495 176.117 -0.279 0.000 1.060 39 I CA -0.015 61.073 61.300 -0.353 0.000 1.309 39 I CB 1.039 38.859 38.000 -0.299 0.000 1.415 39 I HN 0.586 nan 8.210 nan 0.000 0.492 40 V N 3.091 122.903 119.914 -0.170 0.000 2.223 40 V HA 0.154 4.273 4.120 -0.000 0.000 0.249 40 V C 0.823 176.894 176.094 -0.038 0.000 1.233 40 V CA -0.451 61.819 62.300 -0.051 0.000 1.131 40 V CB -0.205 31.710 31.823 0.154 0.000 1.298 40 V HN 0.796 nan 8.190 nan 0.000 0.498 41 D N 2.498 122.843 120.400 -0.091 0.000 2.249 41 D HA -0.163 4.477 4.640 -0.000 0.000 0.205 41 D C 1.608 177.863 176.300 -0.074 0.000 0.962 41 D CA 0.835 54.789 54.000 -0.076 0.000 0.860 41 D CB 0.013 40.761 40.800 -0.086 0.000 0.955 41 D HN 0.623 nan 8.370 nan 0.000 0.505 42 Q N -0.681 119.053 119.800 -0.110 0.000 2.437 42 Q HA -0.085 4.254 4.340 -0.000 0.000 0.210 42 Q C 1.259 177.148 176.000 -0.184 0.000 0.972 42 Q CA 0.809 56.523 55.803 -0.148 0.000 0.903 42 Q CB -0.147 28.483 28.738 -0.182 0.000 0.967 42 Q HN 0.587 nan 8.270 nan 0.000 0.486 43 H N -0.736 118.301 119.070 -0.056 0.000 2.486 43 H HA 0.132 4.688 4.556 -0.000 0.000 0.287 43 H C 2.010 177.284 175.328 -0.090 0.000 1.010 43 H CA 0.717 56.724 56.048 -0.068 0.000 1.324 43 H CB 0.311 30.025 29.762 -0.080 0.000 1.446 43 H HN 0.250 nan 8.280 nan 0.000 0.537 44 A N 0.723 123.564 122.820 0.034 0.000 1.933 44 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 44 A C 1.924 179.494 177.584 -0.023 0.000 1.175 44 A CA 1.273 53.304 52.037 -0.009 0.000 0.628 44 A CB -0.567 18.418 19.000 -0.026 0.000 0.814 44 A HN 0.350 nan 8.150 nan 0.000 0.444 45 I N 0.921 121.468 120.570 -0.040 0.000 3.369 45 I HA -0.105 4.065 4.170 -0.000 0.000 0.288 45 I C 2.016 178.106 176.117 -0.044 0.000 1.321 45 I CA 1.482 62.746 61.300 -0.060 0.000 1.358 45 I CB -0.095 37.860 38.000 -0.076 0.000 1.038 45 I HN 0.480 nan 8.210 nan 0.000 0.516 46 T N -2.566 111.980 114.554 -0.014 0.000 3.169 46 T HA 0.248 4.598 4.350 -0.000 0.000 0.250 46 T C 0.412 175.131 174.700 0.032 0.000 1.111 46 T CA 0.280 62.390 62.100 0.017 0.000 1.010 46 T CB -0.654 68.239 68.868 0.041 0.000 0.984 46 T HN 0.050 nan 8.240 nan 0.000 0.537 47 V N -4.419 115.508 119.914 0.022 0.000 3.130 47 V HA 0.695 4.815 4.120 -0.000 0.000 0.310 47 V C -0.850 175.295 176.094 0.085 0.000 1.158 47 V CA -2.547 59.797 62.300 0.073 0.000 1.029 47 V CB 1.161 33.027 31.823 0.072 0.000 1.057 47 V HN 0.337 nan 8.190 nan 0.000 0.436 48 W N 1.781 123.086 121.300 0.008 0.000 2.347 48 W HA 0.441 5.101 4.660 -0.000 0.000 0.333 48 W C 0.201 176.723 176.519 0.005 0.000 1.383 48 W CA 0.969 58.319 57.345 0.008 0.000 1.283 48 W CB 0.561 30.026 29.460 0.009 0.000 1.253 48 W HN 0.626 nan 8.180 nan 0.000 0.563 49 Q N 3.614 123.432 119.800 0.030 0.000 2.331 49 Q HA 0.106 4.446 4.340 -0.000 0.000 0.272 49 Q C -1.466 174.548 176.000 0.024 0.000 1.062 49 Q CA -0.957 54.885 55.803 0.065 0.000 0.806 49 Q CB 2.043 30.763 28.738 -0.030 0.000 1.312 49 Q HN 0.523 nan 8.270 nan 0.000 0.431 50 D N 2.665 123.163 120.400 0.163 0.000 2.295 50 D HA 0.225 4.865 4.640 -0.000 0.000 0.248 50 D C -1.592 174.753 176.300 0.076 0.000 1.154 50 D CA -1.591 52.511 54.000 0.169 0.000 0.857 50 D CB 1.342 42.276 40.800 0.222 0.000 1.117 50 D HN 0.068 nan 8.370 nan 0.000 0.468 51 P HA -0.248 nan 4.420 nan 0.000 0.216 51 P C 0.947 178.281 177.300 0.057 0.000 1.154 51 P CA 1.138 64.250 63.100 0.020 0.000 0.865 51 P CB 0.006 31.712 31.700 0.011 0.000 0.789 52 H N -0.387 118.693 119.070 0.017 0.000 2.326 52 H HA -0.086 4.470 4.556 -0.000 0.000 0.301 52 H C 1.802 177.143 175.328 0.021 0.000 1.081 52 H CA 1.255 57.314 56.048 0.019 0.000 1.334 52 H CB 0.062 29.841 29.762 0.028 0.000 1.385 52 H HN 0.039 nan 8.280 nan 0.000 0.504 53 E N 0.761 121.014 120.200 0.089 0.000 2.038 53 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 53 E C 2.471 179.052 176.600 -0.033 0.000 1.000 53 E CA 0.584 57.004 56.400 0.032 0.000 0.803 53 E CB -0.496 29.255 29.700 0.086 0.000 0.750 53 E HN 0.314 nan 8.360 nan 0.000 0.448 54 L N 1.322 122.533 121.223 -0.020 0.000 1.970 54 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 54 L C 2.536 179.363 176.870 -0.070 0.000 1.071 54 L CA 1.893 56.708 54.840 -0.040 0.000 0.751 54 L CB -0.603 41.432 42.059 -0.039 0.000 0.889 54 L HN -0.043 nan 8.230 nan 0.000 0.432 55 R N -1.244 119.204 120.500 -0.087 0.000 2.127 55 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 55 R C 2.302 178.524 176.300 -0.130 0.000 1.134 55 R CA 1.419 57.458 56.100 -0.101 0.000 0.975 55 R CB -0.189 30.051 30.300 -0.099 0.000 0.865 55 R HN 0.410 nan 8.270 nan 0.000 0.447 56 Q N -0.163 119.526 119.800 -0.185 0.000 2.187 56 Q HA 0.040 4.380 4.340 -0.000 0.000 0.199 56 Q C 1.340 177.293 176.000 -0.080 0.000 0.957 56 Q CA 1.308 57.008 55.803 -0.171 0.000 0.857 56 Q CB 0.007 28.588 28.738 -0.263 0.000 0.929 56 Q HN 0.331 nan 8.270 nan 0.000 0.453 57 N N -0.292 118.369 118.700 -0.065 0.000 2.270 57 N HA -0.038 4.702 4.740 -0.000 0.000 0.181 57 N C 1.639 177.117 175.510 -0.053 0.000 1.016 57 N CA 0.694 53.720 53.050 -0.040 0.000 0.870 57 N CB 0.056 38.521 38.487 -0.036 0.000 0.979 57 N HN 0.308 nan 8.380 nan 0.000 0.431 58 I N 1.282 121.810 120.570 -0.070 0.000 2.127 58 I HA -0.274 3.896 4.170 -0.000 0.000 0.241 58 I C 2.451 178.521 176.117 -0.077 0.000 1.075 58 I CA 1.175 62.423 61.300 -0.086 0.000 1.334 58 I CB -0.096 37.853 38.000 -0.085 0.000 1.040 58 I HN 0.087 nan 8.210 nan 0.000 0.405 59 R N 0.223 120.688 120.500 -0.058 0.000 2.070 59 R HA -0.141 4.199 4.340 -0.000 0.000 0.233 59 R C 2.476 178.776 176.300 -0.000 0.000 1.137 59 R CA 1.286 57.362 56.100 -0.041 0.000 0.945 59 R CB -0.395 29.882 30.300 -0.037 0.000 0.845 59 R HN 0.325 nan 8.270 nan 0.000 0.430 60 R N 0.461 120.983 120.500 0.036 0.000 2.112 60 R HA -0.204 4.136 4.340 -0.000 0.000 0.242 60 R C 2.337 178.705 176.300 0.113 0.000 1.137 60 R CA 1.596 57.783 56.100 0.144 0.000 0.944 60 R CB -0.609 29.756 30.300 0.109 0.000 0.857 60 R HN 0.102 nan 8.270 nan 0.000 0.435 61 L N 0.458 121.683 121.223 0.004 0.000 2.042 61 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 61 L C 2.292 179.112 176.870 -0.083 0.000 1.076 61 L CA 2.038 56.848 54.840 -0.050 0.000 0.749 61 L CB -0.687 41.288 42.059 -0.139 0.000 0.893 61 L HN 0.195 nan 8.230 nan 0.000 0.432 62 A N -0.925 121.825 122.820 -0.116 0.000 1.855 62 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 62 A C 2.458 179.961 177.584 -0.134 0.000 1.191 62 A CA 1.767 53.708 52.037 -0.161 0.000 0.613 62 A CB -1.202 17.700 19.000 -0.165 0.000 0.829 62 A HN 0.494 nan 8.150 nan 0.000 0.442 63 A N -0.438 122.345 122.820 -0.062 0.000 1.948 63 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 63 A C 2.198 179.858 177.584 0.126 0.000 1.177 63 A CA 1.677 53.708 52.037 -0.011 0.000 0.636 63 A CB -0.627 18.422 19.000 0.082 0.000 0.815 63 A HN 0.493 nan 8.150 nan 0.000 0.449 64 L N -2.380 118.959 121.223 0.194 0.000 2.141 64 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 64 L C 2.497 179.434 176.870 0.111 0.000 1.094 64 L CA 1.121 56.047 54.840 0.144 0.000 0.763 64 L CB -0.334 41.765 42.059 0.067 0.000 0.908 64 L HN 0.476 nan 8.230 nan 0.000 0.437 65 Y N -0.276 119.937 120.300 -0.146 0.000 2.263 65 Y HA -0.157 4.393 4.550 -0.000 0.000 0.292 65 Y C 2.334 178.087 175.900 -0.244 0.000 1.130 65 Y CA 0.911 58.884 58.100 -0.212 0.000 1.179 65 Y CB -0.321 37.964 38.460 -0.292 0.000 0.998 65 Y HN 0.039 nan 8.280 nan 0.000 0.532 66 L N -1.162 119.942 121.223 -0.198 0.000 2.046 66 L HA -0.244 4.095 4.340 -0.000 0.000 0.208 66 L C 2.659 179.472 176.870 -0.093 0.000 1.077 66 L CA 1.127 55.750 54.840 -0.362 0.000 0.747 66 L CB -0.948 40.462 42.059 -1.082 0.000 0.896 66 L HN 0.184 nan 8.230 nan 0.000 0.432 67 A N 0.109 122.938 122.820 0.015 0.000 1.859 67 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 67 A C 2.288 179.941 177.584 0.115 0.000 1.198 67 A CA 2.241 54.401 52.037 0.204 0.000 0.629 67 A CB -1.116 18.023 19.000 0.233 0.000 0.830 67 A HN 0.188 nan 8.150 nan 0.000 0.446 68 V N -1.154 118.779 119.914 0.031 0.000 2.453 68 V HA -0.039 4.081 4.120 -0.000 0.000 0.252 68 V C 1.997 178.112 176.094 0.036 0.000 1.068 68 V CA 2.106 64.429 62.300 0.039 0.000 1.070 68 V CB -0.969 30.845 31.823 -0.016 0.000 0.664 68 V HN 1.245 nan 8.190 nan 0.000 0.461 69 G N -1.646 107.146 108.800 -0.013 0.000 2.870 69 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.216 69 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.216 69 G C -0.030 174.830 174.900 -0.066 0.000 0.973 69 G CA -0.363 44.737 45.100 -0.001 0.000 0.807 69 G HN 0.229 nan 8.290 nan 0.000 0.573 70 I N 2.502 122.969 120.570 -0.171 0.000 2.741 70 I HA 0.146 4.316 4.170 -0.000 0.000 0.288 70 I C -0.044 176.003 176.117 -0.117 0.000 1.192 70 I CA -0.031 61.129 61.300 -0.233 0.000 1.426 70 I CB 0.588 38.351 38.000 -0.395 0.000 1.367 70 I HN 0.099 nan 8.210 nan 0.000 0.563 71 D N 10.324 130.679 120.400 -0.075 0.000 2.339 71 D HA 0.180 4.820 4.640 -0.000 0.000 0.241 71 D C -1.377 174.917 176.300 -0.010 0.000 1.183 71 D CA -2.203 51.798 54.000 0.003 0.000 0.859 71 D CB 1.483 42.318 40.800 0.059 0.000 1.067 71 D HN 0.275 nan 8.370 nan 0.000 0.484 72 P HA -0.151 nan 4.420 nan 0.000 0.223 72 P C 1.022 178.331 177.300 0.014 0.000 1.144 72 P CA 1.121 64.213 63.100 -0.012 0.000 0.783 72 P CB 0.100 31.789 31.700 -0.018 0.000 0.771 73 T N -4.632 109.944 114.554 0.036 0.000 3.044 73 T HA 0.024 4.373 4.350 -0.000 0.000 0.255 73 T C 2.058 176.776 174.700 0.029 0.000 1.073 73 T CA 0.444 62.566 62.100 0.038 0.000 1.125 73 T CB -0.327 68.574 68.868 0.055 0.000 0.908 73 T HN -0.042 nan 8.240 nan 0.000 0.480 74 Q N 1.704 121.524 119.800 0.034 0.000 2.089 74 Q HA 0.499 4.839 4.340 -0.000 0.000 0.195 74 Q C 1.093 177.083 176.000 -0.018 0.000 0.963 74 Q CA 1.038 56.859 55.803 0.032 0.000 0.834 74 Q CB -0.241 28.530 28.738 0.054 0.000 0.906 74 Q HN 0.740 nan 8.270 nan 0.000 0.452 75 A N -0.922 121.886 122.820 -0.020 0.000 2.263 75 A HA 0.688 5.007 4.320 -0.000 0.000 0.318 75 A C -0.668 176.884 177.584 -0.053 0.000 1.111 75 A CA -0.395 51.627 52.037 -0.026 0.000 0.901 75 A CB 1.137 20.212 19.000 0.125 0.000 1.280 75 A HN 0.164 nan 8.150 nan 0.000 0.503 76 T N 1.017 115.519 114.554 -0.086 0.000 2.815 76 T HA 0.497 4.847 4.350 -0.000 0.000 0.289 76 T C -1.066 173.748 174.700 0.191 0.000 1.000 76 T CA -0.063 62.031 62.100 -0.010 0.000 0.958 76 T CB 0.663 69.463 68.868 -0.114 0.000 0.944 76 T HN 0.539 nan 8.240 nan 0.000 0.442 77 L N 6.155 127.489 121.223 0.186 0.000 2.333 77 L HA 0.893 5.233 4.340 -0.000 0.000 0.280 77 L C -1.302 175.718 176.870 0.250 0.000 1.004 77 L CA -0.548 54.392 54.840 0.166 0.000 0.820 77 L CB 0.496 42.561 42.059 0.009 0.000 1.247 77 L HN 0.654 nan 8.230 nan 0.000 0.416 78 F N 3.163 123.070 119.950 -0.071 0.000 2.779 78 F HA 0.652 5.179 4.527 -0.000 0.000 0.316 78 F C -1.557 174.190 175.800 -0.088 0.000 1.164 78 F CA -1.492 56.470 58.000 -0.063 0.000 0.924 78 F CB 0.769 39.759 39.000 -0.016 0.000 1.348 78 F HN 0.194 nan 8.300 nan 0.000 0.467 79 I N 2.612 123.182 120.570 0.001 0.000 2.304 79 I HA 0.224 4.393 4.170 -0.000 0.000 0.291 79 I C 1.307 177.379 176.117 -0.075 0.000 1.018 79 I CA -0.382 60.842 61.300 -0.128 0.000 1.260 79 I CB 1.565 39.538 38.000 -0.045 0.000 1.390 79 I HN 0.919 nan 8.210 nan 0.000 0.475 80 Q N 4.534 124.162 119.800 -0.286 0.000 2.028 80 Q HA -0.327 4.013 4.340 -0.000 0.000 0.213 80 Q C 1.976 177.906 176.000 -0.118 0.000 1.017 80 Q CA 3.251 58.880 55.803 -0.290 0.000 0.875 80 Q CB -0.037 28.511 28.738 -0.318 0.000 0.962 80 Q HN 0.856 nan 8.270 nan 0.000 0.413 81 S N -0.482 115.166 115.700 -0.087 0.000 2.528 81 S HA -0.149 4.321 4.470 -0.000 0.000 0.244 81 S C 1.099 175.713 174.600 0.023 0.000 0.982 81 S CA 1.337 59.516 58.200 -0.035 0.000 0.953 81 S CB -0.200 62.971 63.200 -0.048 0.000 0.754 81 S HN 0.507 nan 8.310 nan 0.000 0.529 82 E N 0.399 120.642 120.200 0.072 0.000 2.474 82 E HA 0.143 4.493 4.350 -0.000 0.000 0.194 82 E C -0.599 176.074 176.600 0.122 0.000 1.041 82 E CA 0.072 56.526 56.400 0.090 0.000 0.874 82 E CB 0.515 30.276 29.700 0.100 0.000 0.914 82 E HN 0.367 nan 8.360 nan 0.000 0.498 83 V N 2.820 122.845 119.914 0.185 0.000 2.275 83 V HA 0.103 4.223 4.120 -0.000 0.000 0.272 83 V C -1.845 174.381 176.094 0.220 0.000 1.028 83 V CA -1.287 61.149 62.300 0.227 0.000 0.810 83 V CB 1.195 33.269 31.823 0.418 0.000 1.043 83 V HN -0.061 nan 8.190 nan 0.000 0.453 84 P HA -0.237 nan 4.420 nan 0.000 0.214 84 P C 1.835 179.190 177.300 0.093 0.000 1.163 84 P CA 2.067 65.216 63.100 0.083 0.000 0.889 84 P CB 0.235 31.960 31.700 0.041 0.000 0.790 85 A N -0.811 122.046 122.820 0.061 0.000 2.001 85 A HA -0.357 3.963 4.320 -0.000 0.000 0.224 85 A C 1.960 179.525 177.584 -0.032 0.000 1.203 85 A CA 2.505 54.532 52.037 -0.015 0.000 0.667 85 A CB -1.999 16.950 19.000 -0.085 0.000 0.823 85 A HN 0.293 nan 8.150 nan 0.000 0.473 86 H N -0.781 118.281 119.070 -0.014 0.000 2.319 86 H HA 0.020 4.576 4.556 -0.000 0.000 0.299 86 H C 2.518 177.825 175.328 -0.035 0.000 1.092 86 H CA 2.095 58.128 56.048 -0.025 0.000 1.302 86 H CB -0.301 29.484 29.762 0.039 0.000 1.373 86 H HN 0.561 nan 8.280 nan 0.000 0.497 87 A N 0.574 123.466 122.820 0.119 0.000 1.898 87 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 87 A C 2.184 179.803 177.584 0.058 0.000 1.181 87 A CA 1.616 53.688 52.037 0.059 0.000 0.620 87 A CB -0.444 18.573 19.000 0.029 0.000 0.819 87 A HN 0.483 nan 8.150 nan 0.000 0.442 88 Q N -0.583 119.241 119.800 0.040 0.000 2.061 88 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 88 Q C 2.438 178.465 176.000 0.046 0.000 0.984 88 Q CA 1.544 57.375 55.803 0.046 0.000 0.846 88 Q CB -0.408 28.337 28.738 0.013 0.000 0.902 88 Q HN 0.673 nan 8.270 nan 0.000 0.421 89 A N 1.029 123.829 122.820 -0.033 0.000 1.972 89 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 89 A C 2.279 179.823 177.584 -0.068 0.000 1.169 89 A CA 1.479 53.461 52.037 -0.092 0.000 0.635 89 A CB -0.690 18.190 19.000 -0.200 0.000 0.810 89 A HN 0.404 nan 8.150 nan 0.000 0.446 90 A N -1.284 121.526 122.820 -0.017 0.000 1.972 90 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 90 A C 2.049 179.676 177.584 0.071 0.000 1.169 90 A CA 1.206 53.245 52.037 0.003 0.000 0.635 90 A CB -0.797 18.221 19.000 0.031 0.000 0.810 90 A HN 0.869 nan 8.150 nan 0.000 0.446 91 W N 0.382 121.640 121.300 -0.069 0.000 2.380 91 W HA -0.198 4.462 4.660 -0.000 0.000 0.317 91 W C 2.085 178.570 176.519 -0.056 0.000 1.196 91 W CA 1.642 58.954 57.345 -0.056 0.000 1.307 91 W CB -0.309 29.124 29.460 -0.045 0.000 1.157 91 W HN 0.317 nan 8.180 nan 0.000 0.483 92 M N 0.816 120.319 119.600 -0.161 0.000 2.108 92 M HA -0.300 4.180 4.480 -0.000 0.000 0.257 92 M C 2.050 178.197 176.300 -0.254 0.000 1.071 92 M CA 1.738 56.888 55.300 -0.250 0.000 1.093 92 M CB -1.014 31.515 32.600 -0.119 0.000 1.345 92 M HN 0.052 nan 8.290 nan 0.000 0.403 93 L N -0.643 120.460 121.223 -0.200 0.000 2.376 93 L HA -0.147 4.193 4.340 -0.000 0.000 0.219 93 L C 2.317 179.050 176.870 -0.228 0.000 1.133 93 L CA 0.829 55.561 54.840 -0.181 0.000 0.816 93 L CB -0.651 41.305 42.059 -0.171 0.000 0.933 93 L HN 0.452 nan 8.230 nan 0.000 0.449 94 Q N -0.675 118.944 119.800 -0.303 0.000 2.187 94 Q HA -0.120 4.220 4.340 -0.000 0.000 0.199 94 Q C 2.203 177.964 176.000 -0.398 0.000 0.957 94 Q CA 1.147 56.756 55.803 -0.323 0.000 0.857 94 Q CB 0.036 28.583 28.738 -0.319 0.000 0.929 94 Q HN 0.552 nan 8.270 nan 0.000 0.453 95 C N 0.562 119.552 119.300 -0.517 0.000 2.511 95 C HA 0.043 4.503 4.460 -0.000 0.000 0.277 95 C C 1.946 176.785 174.990 -0.253 0.000 1.451 95 C CA 0.115 58.881 59.018 -0.421 0.000 1.735 95 C CB -1.244 26.205 27.740 -0.484 0.000 1.704 95 C HN 0.535 nan 8.230 nan 0.000 0.571 96 I N -3.674 116.751 120.570 -0.241 0.000 4.225 96 I HA 0.373 4.543 4.170 -0.000 0.000 0.327 96 I C 0.027 175.902 176.117 -0.403 0.000 1.422 96 I CA 0.107 61.270 61.300 -0.228 0.000 1.150 96 I CB -0.001 37.966 38.000 -0.055 0.000 1.192 96 I HN -0.038 nan 8.210 nan 0.000 0.440 97 V N 2.097 121.788 119.914 -0.371 0.000 2.472 97 V HA 0.477 4.597 4.120 -0.000 0.000 0.290 97 V C -0.812 175.060 176.094 -0.370 0.000 1.037 97 V CA -0.328 61.738 62.300 -0.391 0.000 0.908 97 V CB 1.253 32.934 31.823 -0.238 0.000 0.985 97 V HN 0.193 nan 8.190 nan 0.000 0.454 98 Y N 5.755 126.017 120.300 -0.064 0.000 2.309 98 Y HA 0.383 4.933 4.550 -0.000 0.000 0.327 98 Y C 1.338 177.193 175.900 -0.075 0.000 1.172 98 Y CA -0.595 57.469 58.100 -0.061 0.000 1.280 98 Y CB 0.604 39.038 38.460 -0.044 0.000 1.234 98 Y HN 0.579 nan 8.280 nan 0.000 0.512 99 I N 1.580 122.203 120.570 0.089 0.000 2.248 99 I HA -0.317 3.853 4.170 -0.000 0.000 0.248 99 I C 2.308 178.419 176.117 -0.010 0.000 1.107 99 I CA 1.813 63.114 61.300 0.002 0.000 1.373 99 I CB -0.578 37.426 38.000 0.006 0.000 1.055 99 I HN 0.949 nan 8.210 nan 0.000 0.418 100 G N 0.300 109.121 108.800 0.035 0.000 2.422 100 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 100 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 100 G C 1.501 176.408 174.900 0.012 0.000 1.146 100 G CA 0.538 45.649 45.100 0.019 0.000 0.769 100 G HN 0.437 nan 8.290 nan 0.000 0.547 101 E N 0.096 120.319 120.200 0.039 0.000 2.085 101 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 101 E C 2.559 179.125 176.600 -0.057 0.000 0.994 101 E CA 0.767 57.173 56.400 0.011 0.000 0.801 101 E CB -0.218 29.495 29.700 0.023 0.000 0.743 101 E HN 0.417 nan 8.360 nan 0.000 0.453 102 L N 0.716 121.871 121.223 -0.115 0.000 2.056 102 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 102 L C 2.278 178.982 176.870 -0.277 0.000 1.078 102 L CA 1.198 55.904 54.840 -0.223 0.000 0.749 102 L CB -0.348 41.550 42.059 -0.269 0.000 0.901 102 L HN 0.104 nan 8.230 nan 0.000 0.433 103 E N 0.393 120.468 120.200 -0.207 0.000 2.107 103 E HA -0.188 4.161 4.350 -0.000 0.000 0.191 103 E C 2.114 178.741 176.600 0.044 0.000 0.982 103 E CA 0.874 57.192 56.400 -0.137 0.000 0.809 103 E CB -0.044 29.639 29.700 -0.029 0.000 0.756 103 E HN 0.514 nan 8.360 nan 0.000 0.459 104 R N 0.786 121.302 120.500 0.027 0.000 2.285 104 R HA -0.014 4.326 4.340 -0.000 0.000 0.213 104 R C 1.071 177.415 176.300 0.073 0.000 1.068 104 R CA 0.327 56.462 56.100 0.058 0.000 1.004 104 R CB -0.564 29.759 30.300 0.039 0.000 0.873 104 R HN 0.030 nan 8.270 nan 0.000 0.467 105 M N 3.715 123.347 119.600 0.053 0.000 2.987 105 M HA -0.032 4.448 4.480 -0.000 0.000 0.331 105 M C -0.671 175.723 176.300 0.158 0.000 1.766 105 M CA 0.791 56.141 55.300 0.083 0.000 1.445 105 M CB 0.221 32.830 32.600 0.016 0.000 1.925 105 M HN 0.143 nan 8.290 nan 0.000 0.467 106 T N 4.801 119.429 114.554 0.124 0.000 2.669 106 T HA -0.031 4.318 4.350 -0.000 0.000 0.245 106 T C 0.638 175.416 174.700 0.130 0.000 1.053 106 T CA 0.277 62.443 62.100 0.109 0.000 1.387 106 T CB -0.234 68.674 68.868 0.066 0.000 1.045 106 T HN 0.918 nan 8.240 nan 0.000 0.531 107 Q N 0.088 119.989 119.800 0.168 0.000 7.135 107 Q HA -0.031 4.309 4.340 -0.000 0.000 0.334 107 Q C 0.634 176.776 176.000 0.237 0.000 0.939 107 Q CA -0.198 55.717 55.803 0.185 0.000 0.549 107 Q CB -0.718 28.171 28.738 0.250 0.000 0.467 107 Q HN 0.609 nan 8.270 nan 0.000 0.817 108 F N 2.284 122.294 119.950 0.100 0.000 2.816 108 F HA 0.176 4.703 4.527 -0.000 0.000 0.302 108 F C 1.728 177.567 175.800 0.066 0.000 1.178 108 F CA 1.665 59.718 58.000 0.089 0.000 1.421 108 F CB -0.148 38.890 39.000 0.064 0.000 1.114 108 F HN 0.094 nan 8.300 nan 0.000 0.573 109 K N 0.651 121.040 120.400 -0.018 0.000 2.360 109 K HA -0.092 4.228 4.320 -0.000 0.000 0.201 109 K C 1.679 178.172 176.600 -0.178 0.000 1.046 109 K CA 1.417 57.650 56.287 -0.089 0.000 0.945 109 K CB -1.850 nan 32.500 nan 0.000 0.750 109 K HN 0.560 nan 8.250 nan 0.000 0.464 110 E N 0.442 120.535 120.200 -0.179 0.000 2.501 110 E HA -0.061 4.289 4.350 -0.000 0.000 0.203 110 E C 2.150 178.589 176.600 -0.268 0.000 1.072 110 E CA 1.558 57.863 56.400 -0.158 0.000 0.885 110 E CB -1.594 28.074 29.700 -0.054 0.000 0.813 110 E HN 0.854 nan 8.360 nan 0.000 0.556 111 K N -0.834 119.291 120.400 -0.457 0.000 2.442 111 K HA 0.343 4.662 4.320 -0.000 0.000 0.198 111 K C 1.834 178.324 176.600 -0.183 0.000 1.044 111 K CA 1.582 57.624 56.287 -0.409 0.000 0.948 111 K CB -1.316 nan 32.500 nan 0.000 0.762 111 K HN 1.855 nan 8.250 nan 0.000 0.472 112 S N -1.847 113.767 115.700 -0.143 0.000 3.749 112 S HA 0.267 4.737 4.470 -0.000 0.000 0.348 112 S C 1.206 175.773 174.600 -0.056 0.000 1.045 112 S CA 1.132 59.285 58.200 -0.077 0.000 1.051 112 S CB -2.556 nan 63.200 nan 0.000 0.898 112 S HN 2.315 nan 8.310 nan 0.000 0.472 113 A N -0.256 122.530 122.820 -0.058 0.000 2.832 113 A HA 0.433 4.753 4.320 -0.000 0.000 0.280 113 A C 1.446 179.014 177.584 -0.027 0.000 1.464 113 A CA 1.446 53.462 52.037 -0.036 0.000 0.804 113 A CB -1.967 17.019 19.000 -0.024 0.000 1.020 113 A HN 3.024 nan 8.150 nan 0.000 0.563 114 G N -3.922 104.857 108.800 -0.035 0.000 2.135 114 G HA2 0.261 4.221 3.960 -0.000 0.000 0.183 114 G HA3 0.261 4.221 3.960 -0.000 0.000 0.183 114 G C 0.975 175.866 174.900 -0.014 0.000 1.004 114 G CA 1.334 46.423 45.100 -0.018 0.000 0.677 114 G HN 2.118 nan 8.290 nan 0.000 0.512 115 K N -1.102 119.282 120.400 -0.026 0.000 2.097 115 K HA 0.458 4.778 4.320 -0.000 0.000 0.206 115 K C 2.433 179.034 176.600 0.001 0.000 1.049 115 K CA 2.846 59.124 56.287 -0.014 0.000 0.933 115 K CB -1.366 31.121 32.500 -0.022 0.000 0.717 115 K HN 2.360 nan 8.250 nan 0.000 0.442 116 E N -2.433 117.768 120.200 0.002 0.000 4.145 116 E HA -0.245 4.105 4.350 -0.000 0.000 0.296 116 E C 1.743 178.369 176.600 0.043 0.000 0.666 116 E CA 2.169 58.586 56.400 0.028 0.000 1.214 116 E CB -2.463 27.256 29.700 0.032 0.000 1.679 116 E HN 1.934 nan 8.360 nan 0.000 0.406 117 A N -0.165 122.677 122.820 0.036 0.000 2.223 117 A HA 0.609 4.929 4.320 -0.000 0.000 0.222 117 A C 1.388 179.012 177.584 0.067 0.000 1.317 117 A CA 1.195 53.263 52.037 0.051 0.000 0.985 117 A CB -1.260 17.766 19.000 0.044 0.000 0.858 117 A HN 2.043 nan 8.150 nan 0.000 0.496 118 V N -0.865 119.093 119.914 0.072 0.000 2.509 118 V HA 0.706 4.825 4.120 -0.000 0.000 0.284 118 V C 0.775 176.943 176.094 0.124 0.000 1.047 118 V CA -0.115 62.244 62.300 0.099 0.000 0.952 118 V CB 0.495 32.377 31.823 0.098 0.000 0.988 118 V HN 0.635 nan 8.190 nan 0.000 0.469 119 S N 2.887 118.663 115.700 0.126 0.000 2.560 119 S HA 0.494 4.964 4.470 -0.000 0.000 0.284 119 S C 1.512 176.196 174.600 0.140 0.000 1.327 119 S CA 0.240 58.508 58.200 0.113 0.000 1.055 119 S CB 0.418 63.674 63.200 0.094 0.000 0.868 119 S HN 2.215 nan 8.310 nan 0.000 0.506 120 A N 2.921 125.808 122.820 0.112 0.000 1.978 120 A HA 0.112 4.432 4.320 -0.000 0.000 0.220 120 A C 2.389 180.045 177.584 0.121 0.000 1.170 120 A CA 2.142 54.245 52.037 0.111 0.000 0.636 120 A CB -1.209 17.838 19.000 0.078 0.000 0.810 120 A HN 1.387 nan 8.150 nan 0.000 0.448 121 G N -0.744 108.125 108.800 0.115 0.000 2.499 121 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.221 121 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.221 121 G C 1.238 176.282 174.900 0.240 0.000 1.109 121 G CA 1.101 46.284 45.100 0.137 0.000 0.749 121 G HN 0.397 nan 8.290 nan 0.000 0.568 122 L N -0.386 120.993 121.223 0.260 0.000 2.395 122 L HA 0.295 4.635 4.340 -0.000 0.000 0.218 122 L C 2.274 179.403 176.870 0.431 0.000 1.130 122 L CA 0.909 55.982 54.840 0.389 0.000 0.826 122 L CB 0.051 42.306 42.059 0.328 0.000 0.941 122 L HN 0.310 nan 8.230 nan 0.000 0.451 123 L N -1.937 119.406 121.223 0.200 0.000 2.537 123 L HA 0.096 4.436 4.340 -0.000 0.000 0.224 123 L C 1.866 178.624 176.870 -0.187 0.000 1.065 123 L CA 1.081 55.836 54.840 -0.142 0.000 0.860 123 L CB -0.146 41.754 42.059 -0.264 0.000 1.086 123 L HN 0.232 nan 8.230 nan 0.000 0.482 124 T N -3.059 111.473 114.554 -0.036 0.000 3.086 124 T HA -0.001 4.349 4.350 -0.000 0.000 0.250 124 T C 1.616 176.308 174.700 -0.014 0.000 1.074 124 T CA 0.480 62.550 62.100 -0.050 0.000 0.988 124 T CB -0.692 68.189 68.868 0.022 0.000 0.988 124 T HN 0.543 nan 8.240 nan 0.000 0.530 125 Y N 1.704 122.008 120.300 0.007 0.000 2.242 125 Y HA 0.202 4.752 4.550 -0.000 0.000 0.291 125 Y C -1.007 174.910 175.900 0.028 0.000 1.137 125 Y CA -0.057 58.078 58.100 0.058 0.000 1.181 125 Y CB -2.048 36.516 38.460 0.172 0.000 0.989 125 Y HN 0.156 nan 8.280 nan 0.000 0.527 126 P HA -0.192 nan 4.420 nan 0.000 0.214 126 P C -1.062 176.121 177.300 -0.195 0.000 1.172 126 P CA 3.036 65.839 63.100 -0.496 0.000 0.925 126 P CB -1.266 30.067 31.700 -0.611 0.000 0.793 127 P HA -0.157 nan 4.420 nan 0.000 0.221 127 P C 1.386 178.644 177.300 -0.069 0.000 1.141 127 P CA 0.938 63.962 63.100 -0.127 0.000 0.794 127 P CB -0.340 31.286 31.700 -0.124 0.000 0.764 128 L N -1.715 119.518 121.223 0.016 0.000 2.168 128 L HA 0.098 4.438 4.340 -0.000 0.000 0.203 128 L C 2.263 179.218 176.870 0.141 0.000 1.078 128 L CA 1.426 56.297 54.840 0.050 0.000 0.780 128 L CB -1.080 40.968 42.059 -0.019 0.000 0.939 128 L HN -0.109 nan 8.230 nan 0.000 0.451 129 M N -0.635 119.124 119.600 0.264 0.000 2.065 129 M HA -0.224 4.256 4.480 -0.000 0.000 0.259 129 M C 2.182 178.466 176.300 -0.027 0.000 1.069 129 M CA 2.311 57.720 55.300 0.181 0.000 1.110 129 M CB -0.263 32.391 32.600 0.090 0.000 1.328 129 M HN 0.296 nan 8.290 nan 0.000 0.405 130 A N 0.597 123.358 122.820 -0.098 0.000 1.859 130 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 130 A C 2.389 179.791 177.584 -0.304 0.000 1.209 130 A CA 2.817 54.734 52.037 -0.199 0.000 0.639 130 A CB -1.678 17.203 19.000 -0.199 0.000 0.835 130 A HN 0.747 nan 8.150 nan 0.000 0.450 131 A N -0.717 121.938 122.820 -0.276 0.000 2.024 131 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 131 A C 1.738 179.066 177.584 -0.425 0.000 1.164 131 A CA 2.045 53.860 52.037 -0.370 0.000 0.643 131 A CB -0.678 18.170 19.000 -0.254 0.000 0.806 131 A HN 0.556 nan 8.150 nan 0.000 0.451 132 D N 0.139 120.388 120.400 -0.251 0.000 2.084 132 D HA -0.132 4.507 4.640 -0.000 0.000 0.194 132 D C 1.918 177.697 176.300 -0.868 0.000 0.990 132 D CA 1.392 55.236 54.000 -0.260 0.000 0.826 132 D CB -0.319 40.477 40.800 -0.007 0.000 0.971 132 D HN 0.535 nan 8.370 nan 0.000 0.453 133 I N 0.796 120.897 120.570 -0.782 0.000 2.060 133 I HA -0.249 3.921 4.170 -0.000 0.000 0.233 133 I C 2.499 178.282 176.117 -0.557 0.000 1.054 133 I CA 0.782 61.652 61.300 -0.716 0.000 1.318 133 I CB -0.488 37.279 38.000 -0.388 0.000 1.054 133 I HN -0.049 nan 8.210 nan 0.000 0.395 134 L N 0.445 121.315 121.223 -0.589 0.000 2.197 134 L HA -0.255 4.085 4.340 -0.000 0.000 0.215 134 L C 2.521 178.943 176.870 -0.747 0.000 1.095 134 L CA 1.153 55.527 54.840 -0.776 0.000 0.764 134 L CB -0.785 40.472 42.059 -1.335 0.000 0.897 134 L HN 0.358 nan 8.230 nan 0.000 0.436 135 L N -1.264 119.503 121.223 -0.760 0.000 2.191 135 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 135 L C 1.265 177.618 176.870 -0.862 0.000 1.103 135 L CA 1.092 55.438 54.840 -0.823 0.000 0.769 135 L CB -0.122 41.271 42.059 -1.110 0.000 0.908 135 L HN 0.278 nan 8.230 nan 0.000 0.438 136 Y N -1.094 119.007 120.300 -0.330 0.000 2.708 136 Y HA 0.178 4.728 4.550 -0.000 0.000 0.287 136 Y C 0.782 176.613 175.900 -0.114 0.000 1.145 136 Y CA -0.707 57.235 58.100 -0.264 0.000 1.249 136 Y CB -0.789 37.411 38.460 -0.434 0.000 1.152 136 Y HN 0.127 nan 8.280 nan 0.000 0.532 137 N N 0.413 119.096 118.700 -0.029 0.000 2.710 137 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 137 N C 0.055 175.613 175.510 0.079 0.000 1.059 137 N CA 0.923 53.999 53.050 0.043 0.000 0.720 137 N CB -0.436 38.097 38.487 0.077 0.000 0.983 137 N HN 0.445 nan 8.380 nan 0.000 0.544 138 T N -3.197 111.395 114.554 0.063 0.000 2.918 138 T HA 0.085 4.435 4.350 -0.000 0.000 0.302 138 T C 0.789 175.539 174.700 0.084 0.000 1.045 138 T CA -0.134 62.035 62.100 0.115 0.000 1.114 138 T CB 1.089 70.046 68.868 0.149 0.000 0.965 138 T HN 0.055 nan 8.240 nan 0.000 0.540 139 D N 2.106 122.576 120.400 0.117 0.000 2.414 139 D HA 0.185 4.825 4.640 -0.000 0.000 0.237 139 D C 0.462 176.820 176.300 0.098 0.000 0.975 139 D CA 0.712 54.775 54.000 0.105 0.000 0.917 139 D CB 0.424 41.303 40.800 0.131 0.000 1.061 139 D HN 0.547 nan 8.370 nan 0.000 0.480 140 I N 1.620 122.258 120.570 0.113 0.000 2.433 140 I HA 0.198 4.367 4.170 -0.000 0.000 0.292 140 I C -0.690 175.474 176.117 0.079 0.000 1.001 140 I CA -0.659 60.692 61.300 0.085 0.000 1.119 140 I CB 2.705 40.749 38.000 0.072 0.000 1.289 140 I HN -0.334 nan 8.210 nan 0.000 0.438 141 V N 7.824 127.781 119.914 0.071 0.000 2.350 141 V HA 0.351 4.470 4.120 -0.000 0.000 0.285 141 V C -2.221 173.916 176.094 0.072 0.000 1.014 141 V CA -1.645 60.705 62.300 0.084 0.000 0.831 141 V CB 1.568 33.439 31.823 0.081 0.000 1.000 141 V HN 0.562 nan 8.190 nan 0.000 0.433 142 P HA 0.333 nan 4.420 nan 0.000 0.281 142 P C -0.728 176.629 177.300 0.095 0.000 1.286 142 P CA 0.086 63.247 63.100 0.103 0.000 0.772 142 P CB 1.531 33.356 31.700 0.207 0.000 0.862 143 V N 1.051 121.004 119.914 0.066 0.000 3.181 143 V HA 0.909 5.029 4.120 -0.000 0.000 0.308 143 V C 0.180 176.293 176.094 0.032 0.000 1.214 143 V CA -1.008 61.323 62.300 0.053 0.000 1.053 143 V CB 1.518 33.369 31.823 0.046 0.000 1.069 143 V HN 0.542 nan 8.190 nan 0.000 0.441 144 G N 0.306 109.118 108.800 0.021 0.000 2.580 144 G HA2 0.489 4.449 3.960 -0.000 0.000 0.278 144 G HA3 0.489 4.449 3.960 -0.000 0.000 0.278 144 G C 0.231 175.130 174.900 -0.002 0.000 1.212 144 G CA 0.239 45.343 45.100 0.007 0.000 0.939 144 G HN 0.977 nan 8.290 nan 0.000 0.513 145 E N 0.434 120.631 120.200 -0.005 0.000 2.058 145 E HA -0.154 4.195 4.350 -0.000 0.000 0.194 145 E C 2.128 178.716 176.600 -0.020 0.000 0.997 145 E CA 1.623 58.019 56.400 -0.007 0.000 0.801 145 E CB -0.167 29.530 29.700 -0.004 0.000 0.746 145 E HN 0.662 nan 8.360 nan 0.000 0.450 146 D N 0.853 121.235 120.400 -0.030 0.000 2.228 146 D HA -0.244 4.396 4.640 -0.000 0.000 0.203 146 D C 1.514 177.753 176.300 -0.102 0.000 0.988 146 D CA 1.102 55.070 54.000 -0.053 0.000 0.864 146 D CB -0.207 40.564 40.800 -0.049 0.000 0.928 146 D HN 0.168 nan 8.370 nan 0.000 0.469 147 Q N -0.031 119.719 119.800 -0.084 0.000 2.398 147 Q HA 0.024 4.364 4.340 -0.000 0.000 0.204 147 Q C 1.907 177.877 176.000 -0.050 0.000 0.932 147 Q CA 0.270 56.008 55.803 -0.108 0.000 0.916 147 Q CB 0.136 28.852 28.738 -0.037 0.000 1.024 147 Q HN 0.239 nan 8.270 nan 0.000 0.504 148 K N 1.728 122.115 120.400 -0.021 0.000 2.059 148 K HA -0.241 4.079 4.320 -0.000 0.000 0.212 148 K C 1.897 178.513 176.600 0.026 0.000 1.050 148 K CA 1.740 58.033 56.287 0.010 0.000 0.927 148 K CB -0.180 32.325 32.500 0.008 0.000 0.714 148 K HN 0.148 nan 8.250 nan 0.000 0.447 149 Q N -0.961 118.844 119.800 0.009 0.000 2.152 149 Q HA -0.239 4.100 4.340 -0.000 0.000 0.206 149 Q C 1.556 177.642 176.000 0.142 0.000 0.985 149 Q CA 1.786 57.619 55.803 0.049 0.000 0.863 149 Q CB -0.115 28.639 28.738 0.027 0.000 0.904 149 Q HN 0.532 nan 8.270 nan 0.000 0.422 150 H N -0.375 118.703 119.070 0.014 0.000 2.428 150 H HA -0.046 4.510 4.556 -0.000 0.000 0.296 150 H C 1.864 177.186 175.328 -0.010 0.000 1.062 150 H CA 0.891 56.941 56.048 0.003 0.000 1.350 150 H CB 0.112 29.893 29.762 0.033 0.000 1.403 150 H HN 0.258 nan 8.280 nan 0.000 0.533 151 I N 0.737 121.384 120.570 0.129 0.000 2.252 151 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 151 I C 2.082 178.221 176.117 0.036 0.000 1.102 151 I CA 0.865 62.200 61.300 0.060 0.000 1.385 151 I CB -0.725 37.304 38.000 0.049 0.000 1.064 151 I HN 0.182 nan 8.210 nan 0.000 0.414 152 E N 0.795 121.022 120.200 0.044 0.000 2.070 152 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 152 E C 2.214 178.826 176.600 0.020 0.000 1.004 152 E CA 1.136 57.555 56.400 0.032 0.000 0.805 152 E CB -0.746 28.976 29.700 0.037 0.000 0.744 152 E HN 0.363 nan 8.360 nan 0.000 0.451 153 L N 1.033 122.267 121.223 0.018 0.000 2.046 153 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 153 L C 2.511 179.358 176.870 -0.038 0.000 1.077 153 L CA 2.554 57.386 54.840 -0.014 0.000 0.747 153 L CB -1.067 40.968 42.059 -0.040 0.000 0.896 153 L HN 0.212 nan 8.230 nan 0.000 0.432 154 T N -1.656 112.870 114.554 -0.048 0.000 2.915 154 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 154 T C 2.014 176.678 174.700 -0.060 0.000 1.071 154 T CA 1.289 63.339 62.100 -0.083 0.000 1.132 154 T CB -0.188 68.616 68.868 -0.108 0.000 0.878 154 T HN 0.462 nan 8.240 nan 0.000 0.479 155 R N 0.636 121.123 120.500 -0.022 0.000 2.057 155 R HA -0.007 4.333 4.340 -0.000 0.000 0.229 155 R C 2.326 178.641 176.300 0.024 0.000 1.136 155 R CA 1.779 57.881 56.100 0.004 0.000 0.952 155 R CB -0.309 30.001 30.300 0.016 0.000 0.848 155 R HN 0.428 nan 8.270 nan 0.000 0.430 156 D N 1.031 121.443 120.400 0.019 0.000 2.104 156 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 156 D C 1.994 178.315 176.300 0.035 0.000 0.994 156 D CA 1.042 55.060 54.000 0.030 0.000 0.830 156 D CB -0.342 40.472 40.800 0.024 0.000 0.959 156 D HN 0.139 nan 8.370 nan 0.000 0.452 157 L N 0.527 121.753 121.223 0.006 0.000 2.012 157 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 157 L C 2.459 179.396 176.870 0.111 0.000 1.073 157 L CA 1.339 56.184 54.840 0.010 0.000 0.748 157 L CB -0.335 41.689 42.059 -0.058 0.000 0.891 157 L HN 0.013 nan 8.230 nan 0.000 0.431 158 A N -0.438 122.446 122.820 0.107 0.000 1.877 158 A HA -0.279 4.040 4.320 -0.000 0.000 0.216 158 A C 2.185 179.948 177.584 0.299 0.000 1.186 158 A CA 1.926 54.126 52.037 0.273 0.000 0.620 158 A CB -0.558 18.532 19.000 0.149 0.000 0.822 158 A HN 0.479 nan 8.150 nan 0.000 0.443 159 E N -0.413 119.889 120.200 0.171 0.000 2.051 159 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 159 E C 2.284 178.961 176.600 0.127 0.000 0.991 159 E CA 1.294 57.773 56.400 0.132 0.000 0.799 159 E CB -0.180 29.570 29.700 0.083 0.000 0.748 159 E HN 0.543 nan 8.360 nan 0.000 0.449 160 R N -0.505 120.065 120.500 0.118 0.000 2.105 160 R HA -0.191 4.149 4.340 -0.000 0.000 0.239 160 R C 2.245 178.626 176.300 0.134 0.000 1.135 160 R CA 1.650 57.806 56.100 0.093 0.000 0.967 160 R CB -0.424 29.915 30.300 0.065 0.000 0.861 160 R HN 0.310 nan 8.270 nan 0.000 0.442 161 F N 1.529 121.533 119.950 0.088 0.000 2.146 161 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 161 F C 1.928 177.800 175.800 0.120 0.000 1.096 161 F CA 1.376 59.464 58.000 0.147 0.000 1.275 161 F CB -0.232 38.830 39.000 0.103 0.000 1.008 161 F HN 0.060 nan 8.300 nan 0.000 0.480 162 N N 1.079 119.930 118.700 0.251 0.000 2.043 162 N HA -0.192 4.548 4.740 -0.000 0.000 0.193 162 N C 1.765 177.263 175.510 -0.020 0.000 1.037 162 N CA 1.837 54.951 53.050 0.107 0.000 0.851 162 N CB -0.389 38.166 38.487 0.113 0.000 1.027 162 N HN 0.361 nan 8.380 nan 0.000 0.422 163 K N 0.649 121.035 120.400 -0.023 0.000 2.026 163 K HA -0.031 4.289 4.320 -0.000 0.000 0.208 163 K C 2.144 178.636 176.600 -0.179 0.000 1.048 163 K CA 0.860 57.102 56.287 -0.076 0.000 0.929 163 K CB -0.116 32.354 32.500 -0.050 0.000 0.713 163 K HN 0.162 nan 8.250 nan 0.000 0.439 164 R N -0.143 120.206 120.500 -0.252 0.000 2.096 164 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 164 R C 1.562 177.350 176.300 -0.854 0.000 1.127 164 R CA 1.618 57.392 56.100 -0.543 0.000 0.968 164 R CB -0.063 29.861 30.300 -0.627 0.000 0.861 164 R HN 0.355 nan 8.270 nan 0.000 0.440 165 Y N -1.604 118.413 120.300 -0.472 0.000 2.426 165 Y HA 0.347 4.897 4.550 -0.000 0.000 0.249 165 Y C 0.935 176.668 175.900 -0.280 0.000 1.103 165 Y CA 0.305 58.132 58.100 -0.456 0.000 1.256 165 Y CB 1.306 39.282 38.460 -0.807 0.000 1.208 165 Y HN 0.191 nan 8.280 nan 0.000 0.519 166 G N 0.833 109.564 108.800 -0.116 0.000 2.440 166 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.684 166 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.684 166 G C -1.346 173.539 174.900 -0.024 0.000 1.309 166 G CA -1.192 43.872 45.100 -0.059 0.000 0.931 166 G HN 0.036 nan 8.290 nan 0.000 0.612 167 E N -0.437 119.754 120.200 -0.015 0.000 2.292 167 E HA 0.492 4.842 4.350 -0.000 0.000 0.265 167 E C 1.006 177.590 176.600 -0.026 0.000 1.093 167 E CA 0.098 56.497 56.400 -0.003 0.000 0.922 167 E CB 0.380 30.083 29.700 0.006 0.000 1.001 167 E HN 0.497 nan 8.360 nan 0.000 0.444 168 L N 4.367 125.546 121.223 -0.074 0.000 2.688 168 L HA 0.281 4.621 4.340 -0.000 0.000 0.216 168 L C -0.411 176.378 176.870 -0.135 0.000 1.036 168 L CA -0.170 54.557 54.840 -0.188 0.000 0.906 168 L CB 0.419 42.241 42.059 -0.395 0.000 1.501 168 L HN 0.438 nan 8.230 nan 0.000 0.489 169 F N 0.488 120.453 119.950 0.025 0.000 2.397 169 F HA 0.348 4.875 4.527 -0.000 0.000 0.331 169 F C 0.641 176.437 175.800 -0.006 0.000 1.090 169 F CA -1.018 56.963 58.000 -0.032 0.000 1.065 169 F CB 0.993 39.947 39.000 -0.077 0.000 1.184 169 F HN -0.262 nan 8.300 nan 0.000 0.499 170 T N 3.763 118.445 114.554 0.214 0.000 2.817 170 T HA 0.350 4.700 4.350 -0.000 0.000 0.293 170 T C 0.025 174.778 174.700 0.088 0.000 0.964 170 T CA -0.231 61.939 62.100 0.116 0.000 1.085 170 T CB 0.277 69.196 68.868 0.084 0.000 0.921 170 T HN 0.135 nan 8.240 nan 0.000 0.502 171 I N 7.575 128.191 120.570 0.078 0.000 2.406 171 I HA 0.193 4.363 4.170 -0.000 0.000 0.293 171 I C -1.419 174.721 176.117 0.038 0.000 1.101 171 I CA -2.354 58.979 61.300 0.055 0.000 1.334 171 I CB 0.060 38.094 38.000 0.056 0.000 1.421 171 I HN 0.417 nan 8.210 nan 0.000 0.513 172 P HA 0.110 nan 4.420 nan 0.000 0.272 172 P C -0.633 176.684 177.300 0.028 0.000 1.230 172 P CA -0.415 62.695 63.100 0.016 0.000 0.788 172 P CB 1.047 32.736 31.700 -0.020 0.000 0.949 173 E N 0.285 120.509 120.200 0.040 0.000 2.248 173 E HA 0.562 4.912 4.350 -0.000 0.000 0.267 173 E C -1.235 175.391 176.600 0.043 0.000 0.877 173 E CA -1.118 55.307 56.400 0.042 0.000 0.759 173 E CB 1.518 31.248 29.700 0.049 0.000 1.182 173 E HN 0.453 nan 8.360 nan 0.000 0.418 174 A N 5.345 128.188 122.820 0.038 0.000 2.316 174 A HA 0.329 4.649 4.320 -0.000 0.000 0.311 174 A C 0.464 178.069 177.584 0.035 0.000 1.339 174 A CA -0.507 51.553 52.037 0.039 0.000 0.960 174 A CB 0.377 19.398 19.000 0.036 0.000 1.152 174 A HN 0.695 nan 8.150 nan 0.000 0.547 175 R N 0.717 121.239 120.500 0.037 0.000 2.234 175 R HA 0.492 4.832 4.340 -0.000 0.000 0.102 175 R C -0.528 175.785 176.300 0.022 0.000 0.560 175 R CA 0.181 56.297 56.100 0.028 0.000 1.847 175 R CB 0.056 30.369 30.300 0.022 0.000 0.534 175 R HN 0.676 nan 8.270 nan 0.000 0.684 176 I N -1.083 119.494 120.570 0.012 0.000 2.809 176 I HA 0.187 4.357 4.170 -0.000 0.000 0.301 176 I C -2.541 173.566 176.117 -0.015 0.000 1.660 176 I CA -1.667 59.635 61.300 0.004 0.000 0.950 176 I CB 1.710 39.712 38.000 0.004 0.000 1.388 176 I HN 0.406 nan 8.210 nan 0.000 0.569 177 P HA 0.404 nan 4.420 nan 0.000 0.276 177 P C -1.459 175.813 177.300 -0.047 0.000 1.261 177 P CA -0.565 62.504 63.100 -0.052 0.000 0.800 177 P CB 0.371 32.044 31.700 -0.046 0.000 1.066 178 K N 0.684 121.045 120.400 -0.065 0.000 2.166 178 K HA 0.163 4.483 4.320 -0.000 0.000 0.273 178 K C -0.631 175.950 176.600 -0.032 0.000 1.095 178 K CA 0.058 56.315 56.287 -0.049 0.000 0.985 178 K CB -1.068 31.394 32.500 -0.063 0.000 1.172 178 K HN 0.136 nan 8.250 nan 0.000 0.401 179 V N 2.561 122.464 119.914 -0.019 0.000 2.644 179 V HA 0.121 4.241 4.120 -0.000 0.000 0.305 179 V C 1.516 177.608 176.094 -0.002 0.000 1.053 179 V CA 1.752 64.048 62.300 -0.007 0.000 1.186 179 V CB 0.492 32.315 31.823 -0.000 0.000 0.895 179 V HN 1.054 nan 8.190 nan 0.000 0.490 180 G N 4.012 112.818 108.800 0.011 0.000 3.709 180 G HA2 0.006 3.966 3.960 -0.000 0.000 0.196 180 G HA3 0.006 3.966 3.960 -0.000 0.000 0.196 180 G C 0.417 175.344 174.900 0.046 0.000 1.177 180 G CA 0.022 45.136 45.100 0.024 0.000 0.906 180 G HN 1.347 nan 8.290 nan 0.000 0.416 181 A N 1.433 124.268 122.820 0.024 0.000 2.798 181 A HA 0.746 5.066 4.320 -0.000 0.000 0.316 181 A C 0.225 177.822 177.584 0.021 0.000 1.506 181 A CA -0.121 51.934 52.037 0.029 0.000 1.162 181 A CB 0.040 19.045 19.000 0.007 0.000 1.138 181 A HN 0.185 nan 8.150 nan 0.000 0.532 182 R N 2.998 123.520 120.500 0.037 0.000 2.388 182 R HA 0.328 4.668 4.340 -0.000 0.000 0.314 182 R C -0.997 175.323 176.300 0.033 0.000 0.959 182 R CA -0.655 55.460 56.100 0.026 0.000 0.851 182 R CB 1.037 31.352 30.300 0.025 0.000 1.168 182 R HN 0.551 nan 8.270 nan 0.000 0.472 183 I N 5.473 126.061 120.570 0.030 0.000 2.322 183 I HA 0.151 4.321 4.170 -0.000 0.000 0.292 183 I C 0.901 177.034 176.117 0.027 0.000 1.060 183 I CA -0.449 60.872 61.300 0.035 0.000 1.309 183 I CB 0.456 38.482 38.000 0.043 0.000 1.415 183 I HN 0.305 nan 8.210 nan 0.000 0.492 184 M N 3.528 123.140 119.600 0.020 0.000 2.036 184 M HA 0.142 4.622 4.480 -0.000 0.000 0.276 184 M C 0.937 177.250 176.300 0.022 0.000 1.262 184 M CA -0.131 55.177 55.300 0.013 0.000 1.097 184 M CB -0.039 32.559 32.600 -0.003 0.000 1.386 184 M HN 0.581 nan 8.290 nan 0.000 0.482 185 S N -0.393 115.320 115.700 0.021 0.000 2.593 185 S HA 0.293 4.763 4.470 -0.000 0.000 0.269 185 S C 1.003 175.612 174.600 0.015 0.000 1.334 185 S CA -0.509 57.712 58.200 0.034 0.000 1.015 185 S CB 0.352 63.572 63.200 0.035 0.000 0.912 185 S HN 0.541 nan 8.310 nan 0.000 0.541 186 L N 3.293 124.524 121.223 0.014 0.000 2.446 186 L HA 0.075 4.415 4.340 -0.000 0.000 0.219 186 L C 1.959 178.816 176.870 -0.021 0.000 1.116 186 L CA 0.471 55.304 54.840 -0.012 0.000 0.844 186 L CB -0.258 41.787 42.059 -0.023 0.000 0.970 186 L HN 0.770 nan 8.230 nan 0.000 0.457 187 V N -5.208 114.699 119.914 -0.011 0.000 3.263 187 V HA 0.185 4.305 4.120 -0.000 0.000 0.248 187 V C 0.263 176.350 176.094 -0.012 0.000 1.145 187 V CA 0.263 62.553 62.300 -0.016 0.000 1.107 187 V CB 0.242 32.058 31.823 -0.012 0.000 0.797 187 V HN 0.147 nan 8.190 nan 0.000 0.467 188 D N 1.896 122.293 120.400 -0.005 0.000 2.408 188 D HA 0.391 5.031 4.640 -0.000 0.000 0.261 188 D C -1.903 174.391 176.300 -0.011 0.000 1.190 188 D CA -2.166 51.830 54.000 -0.007 0.000 0.910 188 D CB 1.995 42.795 40.800 0.001 0.000 1.097 188 D HN 0.182 nan 8.370 nan 0.000 0.522 189 P HA -0.093 nan 4.420 nan 0.000 0.236 189 P C 0.890 178.173 177.300 -0.029 0.000 1.172 189 P CA 0.843 63.923 63.100 -0.032 0.000 0.759 189 P CB 0.222 31.892 31.700 -0.050 0.000 0.843 190 T N -4.478 110.064 114.554 -0.020 0.000 3.034 190 T HA 0.122 4.471 4.350 -0.000 0.000 0.248 190 T C 0.939 175.634 174.700 -0.009 0.000 1.040 190 T CA -0.047 62.043 62.100 -0.017 0.000 1.107 190 T CB -0.109 68.750 68.868 -0.015 0.000 0.932 190 T HN -0.020 nan 8.240 nan 0.000 0.474 191 K N 1.841 122.239 120.400 -0.004 0.000 2.237 191 K HA 0.253 4.573 4.320 -0.000 0.000 0.270 191 K C 0.026 176.628 176.600 0.005 0.000 1.015 191 K CA -0.589 55.699 56.287 0.001 0.000 0.949 191 K CB 0.706 33.209 32.500 0.006 0.000 0.976 191 K HN 0.114 nan 8.250 nan 0.000 0.472 192 K N 3.425 123.828 120.400 0.004 0.000 2.295 192 K HA 0.035 4.355 4.320 -0.000 0.000 0.270 192 K C -0.065 176.542 176.600 0.011 0.000 1.011 192 K CA -0.212 56.078 56.287 0.006 0.000 0.953 192 K CB 0.695 33.196 32.500 0.001 0.000 0.956 192 K HN 0.621 nan 8.250 nan 0.000 0.477 193 M N 2.705 122.315 119.600 0.018 0.000 2.188 193 M HA 0.054 4.534 4.480 -0.000 0.000 0.354 193 M C -0.831 175.464 176.300 -0.009 0.000 1.342 193 M CA 0.496 55.815 55.300 0.031 0.000 1.117 193 M CB 0.777 33.408 32.600 0.051 0.000 1.670 193 M HN 0.468 nan 8.290 nan 0.000 0.466 194 S N 2.949 118.620 115.700 -0.049 0.000 2.549 194 S HA 0.378 4.848 4.470 -0.000 0.000 0.280 194 S C 0.337 174.719 174.600 -0.363 0.000 1.109 194 S CA -0.776 57.340 58.200 -0.138 0.000 0.905 194 S CB 1.858 65.004 63.200 -0.090 0.000 1.081 194 S HN 0.867 nan 8.310 nan 0.000 0.477 195 K N 1.173 121.314 120.400 -0.430 0.000 2.152 195 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 195 K C 1.550 177.835 176.600 -0.524 0.000 1.048 195 K CA 1.708 57.592 56.287 -0.672 0.000 0.933 195 K CB -0.095 32.205 32.500 -0.334 0.000 0.721 195 K HN 0.586 nan 8.250 nan 0.000 0.447 196 S N 0.387 115.928 115.700 -0.265 0.000 2.710 196 S HA 0.013 4.483 4.470 -0.000 0.000 0.224 196 S C 0.110 174.674 174.600 -0.060 0.000 0.948 196 S CA -0.490 57.634 58.200 -0.127 0.000 0.949 196 S CB -0.119 63.036 63.200 -0.075 0.000 0.778 196 S HN 0.084 nan 8.310 nan 0.000 0.498 197 D N 3.427 123.795 120.400 -0.052 0.000 2.348 197 D HA 0.148 4.788 4.640 -0.000 0.000 0.253 197 D C -1.224 175.164 176.300 0.146 0.000 1.161 197 D CA -1.686 52.361 54.000 0.077 0.000 0.876 197 D CB 1.629 42.526 40.800 0.161 0.000 1.160 197 D HN 0.106 nan 8.370 nan 0.000 0.459 198 P HA -0.118 nan 4.420 nan 0.000 0.226 198 P C -0.033 177.312 177.300 0.076 0.000 1.146 198 P CA 0.555 63.699 63.100 0.073 0.000 0.773 198 P CB 0.177 31.900 31.700 0.039 0.000 0.772 199 N N 0.507 119.260 118.700 0.089 0.000 2.527 199 N HA 0.199 4.939 4.740 -0.000 0.000 0.236 199 N C -1.877 173.646 175.510 0.022 0.000 0.999 199 N CA -2.148 50.927 53.050 0.042 0.000 0.935 199 N CB 1.286 39.788 38.487 0.024 0.000 1.132 199 N HN -0.176 nan 8.380 nan 0.000 0.511 200 P HA -0.157 nan 4.420 nan 0.000 0.223 200 P C 0.575 177.567 177.300 -0.514 0.000 1.144 200 P CA 0.977 63.877 63.100 -0.333 0.000 0.783 200 P CB 0.264 31.853 31.700 -0.185 0.000 0.771 201 K N -0.736 119.511 120.400 -0.254 0.000 2.366 201 K HA 0.141 4.461 4.320 -0.000 0.000 0.198 201 K C 1.852 178.353 176.600 -0.165 0.000 1.044 201 K CA 0.859 57.026 56.287 -0.200 0.000 0.973 201 K CB -0.372 32.063 32.500 -0.108 0.000 0.767 201 K HN 0.100 nan 8.250 nan 0.000 0.475 202 A N 1.115 123.871 122.820 -0.108 0.000 2.119 202 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 202 A C 0.751 178.395 177.584 0.100 0.000 1.153 202 A CA 0.700 52.752 52.037 0.025 0.000 0.692 202 A CB -0.341 18.728 19.000 0.116 0.000 0.799 202 A HN 0.378 nan 8.150 nan 0.000 0.458 203 Y N -3.945 116.343 120.300 -0.019 0.000 2.638 203 Y HA 0.774 5.324 4.550 -0.000 0.000 0.339 203 Y C -0.849 175.036 175.900 -0.026 0.000 1.084 203 Y CA -2.048 56.041 58.100 -0.019 0.000 1.068 203 Y CB 1.023 39.475 38.460 -0.014 0.000 1.294 203 Y HN -0.139 nan 8.280 nan 0.000 0.480 204 I N 2.508 123.179 120.570 0.168 0.000 2.466 204 I HA 0.232 4.402 4.170 -0.000 0.000 0.279 204 I C -0.592 175.592 176.117 0.112 0.000 1.033 204 I CA -0.537 60.798 61.300 0.059 0.000 1.123 204 I CB 1.698 39.698 38.000 0.000 0.000 1.237 204 I HN 0.753 nan 8.210 nan 0.000 0.460 205 T N 5.573 120.210 114.554 0.139 0.000 2.855 205 T HA 0.145 4.495 4.350 -0.000 0.000 0.314 205 T C 1.614 176.301 174.700 -0.023 0.000 1.077 205 T CA -0.189 61.963 62.100 0.087 0.000 1.095 205 T CB 1.053 69.979 68.868 0.097 0.000 0.987 205 T HN 0.432 nan 8.240 nan 0.000 0.546 206 L N 1.362 122.538 121.223 -0.078 0.000 2.362 206 L HA 0.020 4.360 4.340 -0.000 0.000 0.219 206 L C 1.819 178.600 176.870 -0.149 0.000 1.134 206 L CA 1.084 55.833 54.840 -0.151 0.000 0.807 206 L CB -0.341 41.596 42.059 -0.204 0.000 0.927 206 L HN 0.593 nan 8.230 nan 0.000 0.447 207 L N -1.531 119.613 121.223 -0.132 0.000 2.640 207 L HA 0.119 4.459 4.340 -0.000 0.000 0.230 207 L C 0.043 176.893 176.870 -0.032 0.000 1.123 207 L CA -0.294 54.482 54.840 -0.107 0.000 0.900 207 L CB -0.085 41.877 42.059 -0.161 0.000 1.146 207 L HN 0.053 nan 8.230 nan 0.000 0.484 208 D N 2.630 123.010 120.400 -0.034 0.000 2.472 208 D HA 0.004 4.644 4.640 -0.000 0.000 0.248 208 D C 0.087 176.375 176.300 -0.020 0.000 1.174 208 D CA 0.393 54.377 54.000 -0.026 0.000 0.883 208 D CB 0.777 41.552 40.800 -0.041 0.000 1.149 208 D HN 0.297 nan 8.370 nan 0.000 0.488 209 D N 0.551 120.947 120.400 -0.007 0.000 2.362 209 D HA 0.166 4.805 4.640 -0.000 0.000 0.238 209 D C 1.077 177.365 176.300 -0.021 0.000 1.212 209 D CA -0.467 53.531 54.000 -0.002 0.000 0.902 209 D CB 0.751 41.553 40.800 0.004 0.000 1.180 209 D HN 0.190 nan 8.370 nan 0.000 0.445 210 A N 1.425 124.233 122.820 -0.020 0.000 1.917 210 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 210 A C 2.041 179.604 177.584 -0.035 0.000 1.182 210 A CA 2.104 54.123 52.037 -0.030 0.000 0.633 210 A CB -0.922 18.063 19.000 -0.025 0.000 0.819 210 A HN 0.756 nan 8.150 nan 0.000 0.448 211 K N -0.915 119.468 120.400 -0.028 0.000 2.057 211 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 211 K C 1.966 178.544 176.600 -0.037 0.000 1.049 211 K CA 1.920 58.189 56.287 -0.030 0.000 0.931 211 K CB -0.396 32.091 32.500 -0.023 0.000 0.714 211 K HN 0.467 nan 8.250 nan 0.000 0.440 212 T N 2.009 116.540 114.554 -0.038 0.000 2.701 212 T HA -0.099 4.251 4.350 -0.000 0.000 0.263 212 T C 1.961 176.624 174.700 -0.062 0.000 1.040 212 T CA 1.523 63.593 62.100 -0.050 0.000 1.147 212 T CB -0.225 68.613 68.868 -0.050 0.000 0.865 212 T HN 0.185 nan 8.240 nan 0.000 0.426 213 I N 1.049 121.583 120.570 -0.060 0.000 2.113 213 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 213 I C 2.796 178.869 176.117 -0.074 0.000 1.064 213 I CA 1.733 62.991 61.300 -0.069 0.000 1.320 213 I CB -0.437 37.523 38.000 -0.066 0.000 1.028 213 I HN 0.348 nan 8.210 nan 0.000 0.406 214 E N 1.110 121.271 120.200 -0.066 0.000 2.058 214 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 214 E C 2.290 178.853 176.600 -0.062 0.000 0.997 214 E CA 1.355 57.715 56.400 -0.066 0.000 0.801 214 E CB -0.007 29.660 29.700 -0.054 0.000 0.746 214 E HN 0.215 nan 8.360 nan 0.000 0.450 215 K N 0.774 121.141 120.400 -0.056 0.000 2.057 215 K HA -0.215 4.104 4.320 -0.000 0.000 0.207 215 K C 1.903 178.466 176.600 -0.061 0.000 1.049 215 K CA 1.501 57.756 56.287 -0.053 0.000 0.931 215 K CB 0.014 32.484 32.500 -0.050 0.000 0.714 215 K HN 0.033 nan 8.250 nan 0.000 0.440 216 K N 0.385 120.740 120.400 -0.075 0.000 2.025 216 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 216 K C 2.132 178.687 176.600 -0.075 0.000 1.049 216 K CA 1.068 57.305 56.287 -0.083 0.000 0.933 216 K CB -0.088 32.350 32.500 -0.103 0.000 0.714 216 K HN 0.100 nan 8.250 nan 0.000 0.438 217 I N 2.033 122.554 120.570 -0.081 0.000 2.335 217 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 217 I C 1.826 177.898 176.117 -0.075 0.000 1.129 217 I CA 1.573 62.819 61.300 -0.091 0.000 1.402 217 I CB -0.677 37.249 38.000 -0.122 0.000 1.069 217 I HN 0.195 nan 8.210 nan 0.000 0.424 218 K N 0.013 120.376 120.400 -0.061 0.000 2.217 218 K HA -0.003 4.317 4.320 -0.000 0.000 0.202 218 K C 2.110 178.691 176.600 -0.031 0.000 1.051 218 K CA 0.861 57.124 56.287 -0.039 0.000 0.952 218 K CB 0.007 32.489 32.500 -0.031 0.000 0.736 218 K HN 0.157 nan 8.250 nan 0.000 0.453 219 S N 1.077 116.752 115.700 -0.041 0.000 2.470 219 S HA 0.074 4.544 4.470 -0.000 0.000 0.225 219 S C 0.777 175.352 174.600 -0.041 0.000 1.006 219 S CA -0.004 58.174 58.200 -0.038 0.000 0.934 219 S CB 0.011 63.183 63.200 -0.046 0.000 0.778 219 S HN 0.370 nan 8.310 nan 0.000 0.517 220 A N 2.309 125.100 122.820 -0.048 0.000 2.609 220 A HA 0.223 4.542 4.320 -0.000 0.000 0.232 220 A C 0.596 178.148 177.584 -0.054 0.000 1.041 220 A CA -0.057 51.950 52.037 -0.050 0.000 0.753 220 A CB -0.216 18.753 19.000 -0.053 0.000 0.966 220 A HN 0.480 nan 8.150 nan 0.000 0.510 221 V N 1.765 121.644 119.914 -0.057 0.000 2.583 221 V HA 0.688 4.808 4.120 -0.000 0.000 0.287 221 V C 0.536 176.563 176.094 -0.112 0.000 1.051 221 V CA 0.257 62.516 62.300 -0.067 0.000 1.010 221 V CB 0.405 32.197 31.823 -0.052 0.000 0.988 221 V HN 1.219 nan 8.190 nan 0.000 0.478 222 T N 2.254 116.721 114.554 -0.146 0.000 2.412 222 T HA 0.700 5.050 4.350 -0.000 0.000 0.202 222 T C -0.406 174.184 174.700 -0.183 0.000 0.848 222 T CA 0.300 62.235 62.100 -0.275 0.000 1.196 222 T CB 0.809 69.347 68.868 -0.550 0.000 2.323 222 T HN 0.969 nan 8.240 nan 0.000 0.482 223 D N -1.034 119.270 120.400 -0.160 0.000 2.921 223 D HA 0.484 5.124 4.640 -0.000 0.000 0.329 223 D C -0.086 176.279 176.300 0.108 0.000 1.293 223 D CA -0.668 53.322 54.000 -0.015 0.000 0.964 223 D CB 0.443 41.232 40.800 -0.019 0.000 1.435 223 D HN 0.269 nan 8.370 nan 0.000 0.548 224 S N -1.421 114.335 115.700 0.093 0.000 2.540 224 S HA 0.062 4.531 4.470 -0.000 0.000 0.218 224 S C 1.226 175.885 174.600 0.099 0.000 0.977 224 S CA -0.083 58.177 58.200 0.100 0.000 0.918 224 S CB -0.051 63.180 63.200 0.052 0.000 0.806 224 S HN 0.546 nan 8.310 nan 0.000 0.496 225 E N 1.819 122.089 120.200 0.116 0.000 2.072 225 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 225 E C 1.337 177.958 176.600 0.035 0.000 0.985 225 E CA 0.953 57.397 56.400 0.073 0.000 0.801 225 E CB -0.201 29.544 29.700 0.075 0.000 0.750 225 E HN 0.500 nan 8.360 nan 0.000 0.452 226 G N 0.920 109.761 108.800 0.068 0.000 2.132 226 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.228 226 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.228 226 G C 0.194 174.811 174.900 -0.473 0.000 1.000 226 G CA 0.625 45.512 45.100 -0.356 0.000 0.693 226 G HN 0.567 nan 8.290 nan 0.000 0.515 227 T N -1.796 112.663 114.554 -0.158 0.000 2.900 227 T HA 0.705 5.055 4.350 -0.000 0.000 0.295 227 T C -0.017 174.712 174.700 0.048 0.000 1.044 227 T CA -1.125 60.911 62.100 -0.106 0.000 0.995 227 T CB 2.010 70.855 68.868 -0.039 0.000 1.072 227 T HN 0.470 nan 8.240 nan 0.000 0.473 228 I N 2.923 123.478 120.570 -0.025 0.000 2.278 228 I HA 0.394 4.564 4.170 -0.000 0.000 0.296 228 I C 0.550 176.635 176.117 -0.054 0.000 1.121 228 I CA 0.011 61.251 61.300 -0.100 0.000 1.267 228 I CB -0.392 37.416 38.000 -0.319 0.000 1.447 228 I HN 0.728 nan 8.210 nan 0.000 0.509 229 R N 5.536 126.029 120.500 -0.012 0.000 2.510 229 R HA 0.212 4.552 4.340 -0.000 0.000 0.287 229 R C -1.371 174.967 176.300 0.064 0.000 1.084 229 R CA -0.755 55.364 56.100 0.031 0.000 0.934 229 R CB 1.665 31.984 30.300 0.032 0.000 1.201 229 R HN 0.363 nan 8.270 nan 0.000 0.431 230 Y N 3.569 123.850 120.300 -0.032 0.000 2.677 230 Y HA 0.078 4.627 4.550 -0.000 0.000 0.335 230 Y C -0.703 175.190 175.900 -0.012 0.000 1.162 230 Y CA 0.928 59.015 58.100 -0.021 0.000 1.483 230 Y CB 0.558 39.010 38.460 -0.013 0.000 1.209 230 Y HN 0.555 nan 8.280 nan 0.000 0.528 231 D N 6.150 126.469 120.400 -0.134 0.000 2.381 231 D HA 0.160 4.800 4.640 -0.000 0.000 0.245 231 D C 0.502 176.696 176.300 -0.176 0.000 1.297 231 D CA -0.376 53.597 54.000 -0.044 0.000 0.931 231 D CB 0.706 41.494 40.800 -0.020 0.000 1.334 231 D HN 0.458 nan 8.370 nan 0.000 0.535 232 K N 0.891 121.177 120.400 -0.190 0.000 2.023 232 K HA -0.174 4.146 4.320 -0.000 0.000 0.227 232 K C 0.844 177.377 176.600 -0.110 0.000 1.054 232 K CA 1.489 57.669 56.287 -0.178 0.000 0.977 232 K CB -0.211 32.276 32.500 -0.023 0.000 0.733 232 K HN 0.588 nan 8.250 nan 0.000 0.451 233 E N -0.226 119.943 120.200 -0.051 0.000 2.345 233 E HA 0.327 4.677 4.350 -0.000 0.000 0.259 233 E C 0.882 177.456 176.600 -0.043 0.000 1.117 233 E CA 0.567 56.944 56.400 -0.038 0.000 0.913 233 E CB 0.936 30.627 29.700 -0.015 0.000 1.057 233 E HN 0.279 nan 8.360 nan 0.000 0.432 234 A N 2.108 124.906 122.820 -0.036 0.000 1.475 234 A HA -0.295 4.025 4.320 -0.000 0.000 0.222 234 A C 0.536 178.092 177.584 -0.046 0.000 0.487 234 A CA 1.676 53.695 52.037 -0.031 0.000 1.107 234 A CB -1.635 17.354 19.000 -0.018 0.000 1.460 234 A HN 0.579 nan 8.150 nan 0.000 0.719 235 K N -0.228 120.128 120.400 -0.074 0.000 2.877 235 K HA 0.433 4.752 4.320 -0.000 0.000 0.176 235 K C -2.547 173.959 176.600 -0.156 0.000 1.075 235 K CA -1.180 55.047 56.287 -0.101 0.000 0.939 235 K CB 1.455 33.902 32.500 -0.089 0.000 1.237 235 K HN 0.366 nan 8.250 nan 0.000 0.607 236 P HA -0.160 nan 4.420 nan 0.000 0.216 236 P C 1.442 178.658 177.300 -0.140 0.000 1.153 236 P CA 1.056 64.071 63.100 -0.141 0.000 0.848 236 P CB 0.321 31.967 31.700 -0.091 0.000 0.787 237 G N 0.319 109.044 108.800 -0.125 0.000 2.484 237 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.215 237 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.215 237 G C 1.480 176.302 174.900 -0.131 0.000 1.219 237 G CA 0.460 45.488 45.100 -0.120 0.000 0.791 237 G HN 0.094 nan 8.290 nan 0.000 0.550 238 I N 1.679 122.137 120.570 -0.186 0.000 2.264 238 I HA -0.139 4.031 4.170 -0.000 0.000 0.248 238 I C 2.954 179.003 176.117 -0.113 0.000 1.111 238 I CA 1.266 62.457 61.300 -0.181 0.000 1.382 238 I CB -0.926 36.926 38.000 -0.247 0.000 1.060 238 I HN 0.106 nan 8.210 nan 0.000 0.418 239 S N 0.783 116.361 115.700 -0.204 0.000 2.368 239 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 239 S C 1.777 176.292 174.600 -0.142 0.000 1.030 239 S CA 1.683 59.678 58.200 -0.343 0.000 0.999 239 S CB -0.441 62.315 63.200 -0.740 0.000 0.844 239 S HN 0.482 nan 8.310 nan 0.000 0.459 240 N N 0.962 119.604 118.700 -0.097 0.000 2.244 240 N HA -0.025 4.715 4.740 -0.000 0.000 0.183 240 N C 1.445 176.996 175.510 0.069 0.000 1.016 240 N CA 0.659 53.705 53.050 -0.006 0.000 0.866 240 N CB -0.320 38.153 38.487 -0.024 0.000 0.980 240 N HN 0.121 nan 8.380 nan 0.000 0.430 241 L N 0.620 121.898 121.223 0.092 0.000 2.005 241 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 241 L C 2.158 179.216 176.870 0.313 0.000 1.072 241 L CA 1.166 56.116 54.840 0.183 0.000 0.744 241 L CB -1.089 41.137 42.059 0.278 0.000 0.895 241 L HN 0.257 nan 8.230 nan 0.000 0.433 242 L N -0.709 120.724 121.223 0.350 0.000 2.021 242 L HA -0.318 4.022 4.340 -0.000 0.000 0.215 242 L C 2.324 179.377 176.870 0.305 0.000 1.074 242 L CA 1.515 56.578 54.840 0.372 0.000 0.760 242 L CB -0.671 41.563 42.059 0.293 0.000 0.889 242 L HN 0.348 nan 8.230 nan 0.000 0.433 243 N N 0.054 118.913 118.700 0.265 0.000 2.094 243 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 243 N C 1.765 177.380 175.510 0.174 0.000 1.023 243 N CA 1.405 54.582 53.050 0.212 0.000 0.857 243 N CB -0.228 38.373 38.487 0.192 0.000 1.013 243 N HN 0.291 nan 8.380 nan 0.000 0.426 244 I N -0.855 119.816 120.570 0.167 0.000 2.202 244 I HA -0.282 3.887 4.170 -0.000 0.000 0.242 244 I C 1.877 178.107 176.117 0.188 0.000 1.091 244 I CA 0.869 62.250 61.300 0.135 0.000 1.368 244 I CB -0.395 37.653 38.000 0.080 0.000 1.058 244 I HN 0.130 nan 8.210 nan 0.000 0.410 245 Y N 1.677 122.019 120.300 0.070 0.000 2.014 245 Y HA -0.363 4.187 4.550 -0.000 0.000 0.270 245 Y C 3.072 179.022 175.900 0.083 0.000 1.145 245 Y CA 1.467 59.604 58.100 0.063 0.000 1.106 245 Y CB -1.044 37.485 38.460 0.116 0.000 0.968 245 Y HN 0.146 nan 8.280 nan 0.000 0.484 246 S N -0.724 115.148 115.700 0.287 0.000 2.434 246 S HA -0.327 4.142 4.470 -0.000 0.000 0.240 246 S C 2.207 176.882 174.600 0.125 0.000 1.052 246 S CA 3.589 61.869 58.200 0.134 0.000 1.198 246 S CB -1.330 61.923 63.200 0.088 0.000 1.124 246 S HN 0.773 nan 8.310 nan 0.000 0.426 247 T N 0.383 115.002 114.554 0.108 0.000 2.802 247 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 247 T C 1.761 176.514 174.700 0.089 0.000 1.062 247 T CA 1.829 63.974 62.100 0.075 0.000 1.133 247 T CB -0.612 68.290 68.868 0.056 0.000 0.852 247 T HN 0.480 nan 8.240 nan 0.000 0.485 248 L N 1.019 122.320 121.223 0.130 0.000 2.408 248 L HA 0.203 4.542 4.340 -0.000 0.000 0.215 248 L C 2.527 179.480 176.870 0.138 0.000 1.081 248 L CA 0.855 55.775 54.840 0.133 0.000 0.840 248 L CB -0.142 41.993 42.059 0.128 0.000 1.002 248 L HN 0.390 nan 8.230 nan 0.000 0.468 249 S N -0.632 115.178 115.700 0.183 0.000 2.614 249 S HA 0.194 4.664 4.470 -0.000 0.000 0.230 249 S C 1.547 176.212 174.600 0.109 0.000 0.952 249 S CA 0.226 58.535 58.200 0.181 0.000 0.949 249 S CB 0.222 63.611 63.200 0.316 0.000 0.786 249 S HN 0.460 nan 8.310 nan 0.000 0.478 250 G N 1.103 109.953 108.800 0.083 0.000 2.243 250 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.276 250 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.276 250 G C 0.002 174.922 174.900 0.032 0.000 0.997 250 G CA 0.908 46.038 45.100 0.050 0.000 0.693 250 G HN 0.654 nan 8.290 nan 0.000 0.529 251 Q N 0.168 119.985 119.800 0.028 0.000 2.221 251 Q HA 0.541 4.881 4.340 -0.000 0.000 0.242 251 Q C 0.712 176.704 176.000 -0.014 0.000 0.940 251 Q CA 0.054 55.855 55.803 -0.004 0.000 0.896 251 Q CB 1.354 30.071 28.738 -0.036 0.000 1.226 251 Q HN 0.519 nan 8.270 nan 0.000 0.463 252 S N 0.312 115.998 115.700 -0.023 0.000 2.617 252 S HA 0.248 4.717 4.470 -0.000 0.000 0.269 252 S C 1.048 175.625 174.600 -0.038 0.000 1.292 252 S CA -0.620 57.561 58.200 -0.031 0.000 1.010 252 S CB 0.486 63.666 63.200 -0.034 0.000 0.944 252 S HN 0.638 nan 8.310 nan 0.000 0.536 253 I N 0.978 121.517 120.570 -0.050 0.000 2.286 253 I HA -0.143 4.027 4.170 -0.000 0.000 0.248 253 I C 2.348 178.447 176.117 -0.031 0.000 1.115 253 I CA 1.309 62.584 61.300 -0.041 0.000 1.392 253 I CB -0.525 37.416 38.000 -0.098 0.000 1.065 253 I HN 0.665 nan 8.210 nan 0.000 0.418 254 E N 0.821 120.994 120.200 -0.045 0.000 2.110 254 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 254 E C 1.986 178.577 176.600 -0.014 0.000 0.988 254 E CA 1.065 57.448 56.400 -0.028 0.000 0.804 254 E CB -0.175 29.505 29.700 -0.033 0.000 0.745 254 E HN 0.424 nan 8.360 nan 0.000 0.458 255 E N 0.231 120.419 120.200 -0.020 0.000 2.058 255 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 255 E C 1.899 178.497 176.600 -0.003 0.000 0.997 255 E CA 0.958 57.347 56.400 -0.017 0.000 0.801 255 E CB -0.060 29.625 29.700 -0.025 0.000 0.746 255 E HN 0.220 nan 8.360 nan 0.000 0.450 256 L N 0.524 121.749 121.223 0.003 0.000 2.093 256 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 256 L C 2.386 179.352 176.870 0.159 0.000 1.085 256 L CA 1.148 56.033 54.840 0.076 0.000 0.755 256 L CB -0.383 41.669 42.059 -0.011 0.000 0.904 256 L HN 0.182 nan 8.230 nan 0.000 0.435 257 E N -0.139 120.102 120.200 0.068 0.000 2.110 257 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 257 E C 2.225 178.861 176.600 0.061 0.000 0.988 257 E CA 1.002 57.436 56.400 0.057 0.000 0.804 257 E CB -0.006 29.710 29.700 0.028 0.000 0.745 257 E HN 0.261 nan 8.360 nan 0.000 0.458 258 R N 1.268 121.788 120.500 0.034 0.000 2.062 258 R HA -0.151 4.188 4.340 -0.000 0.000 0.231 258 R C 2.270 178.567 176.300 -0.005 0.000 1.136 258 R CA 1.676 57.782 56.100 0.009 0.000 0.948 258 R CB -0.229 30.066 30.300 -0.007 0.000 0.845 258 R HN 0.056 nan 8.270 nan 0.000 0.430 259 Q N -1.325 118.464 119.800 -0.019 0.000 2.248 259 Q HA -0.196 4.143 4.340 -0.000 0.000 0.208 259 Q C 0.459 176.267 176.000 -0.320 0.000 0.984 259 Q CA 1.731 57.439 55.803 -0.158 0.000 0.875 259 Q CB 0.063 28.698 28.738 -0.173 0.000 0.910 259 Q HN 0.513 nan 8.270 nan 0.000 0.433 260 Y N -0.996 119.316 120.300 0.020 0.000 2.584 260 Y HA 0.121 4.671 4.550 -0.000 0.000 0.254 260 Y C 1.276 177.174 175.900 -0.004 0.000 1.177 260 Y CA 0.048 58.168 58.100 0.033 0.000 1.216 260 Y CB 0.330 38.823 38.460 0.054 0.000 1.172 260 Y HN 0.139 nan 8.280 nan 0.000 0.529 261 E N 1.288 121.536 120.200 0.079 0.000 2.598 261 E HA -0.321 4.029 4.350 -0.000 0.000 0.250 261 E C 2.153 178.770 176.600 0.029 0.000 1.037 261 E CA 2.707 59.129 56.400 0.037 0.000 1.274 261 E CB -0.865 28.839 29.700 0.007 0.000 1.177 261 E HN 0.483 nan 8.360 nan 0.000 0.490 262 G N -0.841 107.974 108.800 0.024 0.000 3.159 262 G HA2 0.090 4.050 3.960 -0.000 0.000 0.232 262 G HA3 0.090 4.050 3.960 -0.000 0.000 0.232 262 G C -0.340 174.567 174.900 0.011 0.000 1.116 262 G CA -0.324 44.781 45.100 0.008 0.000 0.767 262 G HN 0.041 nan 8.290 nan 0.000 0.547 263 K N 1.087 121.523 120.400 0.060 0.000 2.202 263 K HA 0.408 4.728 4.320 -0.000 0.000 0.264 263 K C 0.680 177.288 176.600 0.013 0.000 1.010 263 K CA -0.349 55.990 56.287 0.086 0.000 0.940 263 K CB 1.126 33.765 32.500 0.231 0.000 0.983 263 K HN 0.046 nan 8.250 nan 0.000 0.475 264 G N 0.173 108.959 108.800 -0.024 0.000 2.543 264 G HA2 0.170 4.130 3.960 -0.000 0.000 0.290 264 G HA3 0.170 4.130 3.960 -0.000 0.000 0.290 264 G C 0.106 174.960 174.900 -0.078 0.000 1.310 264 G CA -0.396 44.597 45.100 -0.178 0.000 1.025 264 G HN 0.504 nan 8.290 nan 0.000 0.502 265 Y N 0.586 120.936 120.300 0.084 0.000 2.421 265 Y HA 0.006 4.556 4.550 -0.000 0.000 0.292 265 Y C 2.768 178.759 175.900 0.151 0.000 1.136 265 Y CA 0.368 58.550 58.100 0.137 0.000 1.255 265 Y CB -0.934 37.585 38.460 0.098 0.000 0.991 265 Y HN 0.508 nan 8.280 nan 0.000 0.552 266 G N 0.845 109.768 108.800 0.205 0.000 2.628 266 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 266 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 266 G C 1.824 176.810 174.900 0.143 0.000 1.240 266 G CA 2.679 47.864 45.100 0.141 0.000 0.792 266 G HN 0.338 nan 8.290 nan 0.000 0.593 267 V N -1.294 118.722 119.914 0.170 0.000 2.287 267 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 267 V C 2.474 178.705 176.094 0.227 0.000 1.053 267 V CA 2.099 64.519 62.300 0.200 0.000 1.027 267 V CB -1.182 30.796 31.823 0.259 0.000 0.646 267 V HN 0.229 nan 8.190 nan 0.000 0.447 268 F N 1.845 121.853 119.950 0.096 0.000 2.063 268 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 268 F C 2.469 178.237 175.800 -0.052 0.000 1.109 268 F CA 2.437 60.377 58.000 -0.099 0.000 1.212 268 F CB -0.506 38.396 39.000 -0.164 0.000 0.973 268 F HN 0.060 nan 8.300 nan 0.000 0.480 269 K N -0.227 120.077 120.400 -0.160 0.000 2.057 269 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 269 K C 2.319 178.771 176.600 -0.246 0.000 1.049 269 K CA 1.111 57.237 56.287 -0.268 0.000 0.931 269 K CB -0.558 31.905 32.500 -0.062 0.000 0.714 269 K HN 0.364 nan 8.250 nan 0.000 0.440 270 A N 1.853 124.605 122.820 -0.113 0.000 1.908 270 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 270 A C 1.698 179.210 177.584 -0.120 0.000 1.181 270 A CA 2.032 54.022 52.037 -0.079 0.000 0.627 270 A CB -0.456 18.542 19.000 -0.003 0.000 0.818 270 A HN 0.238 nan 8.150 nan 0.000 0.445 271 D N -0.559 119.768 120.400 -0.121 0.000 2.097 271 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 271 D C 1.915 177.962 176.300 -0.421 0.000 0.984 271 D CA 1.375 55.304 54.000 -0.118 0.000 0.826 271 D CB -0.386 40.506 40.800 0.154 0.000 0.973 271 D HN 0.346 nan 8.370 nan 0.000 0.460 272 L N 1.505 122.283 121.223 -0.743 0.000 2.042 272 L HA -0.128 4.211 4.340 -0.000 0.000 0.210 272 L C 2.183 178.757 176.870 -0.493 0.000 1.076 272 L CA 1.842 56.118 54.840 -0.940 0.000 0.749 272 L CB -0.903 40.596 42.059 -0.934 0.000 0.893 272 L HN -0.051 nan 8.230 nan 0.000 0.432 273 A N -1.194 121.423 122.820 -0.338 0.000 1.948 273 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 273 A C 2.194 179.678 177.584 -0.167 0.000 1.177 273 A CA 1.840 53.752 52.037 -0.208 0.000 0.636 273 A CB -0.524 18.384 19.000 -0.152 0.000 0.815 273 A HN 0.628 nan 8.150 nan 0.000 0.449 274 Q N -0.747 118.954 119.800 -0.165 0.000 2.049 274 Q HA -0.081 4.259 4.340 -0.000 0.000 0.198 274 Q C 2.439 178.377 176.000 -0.102 0.000 0.971 274 Q CA 1.620 57.359 55.803 -0.107 0.000 0.833 274 Q CB -1.022 27.673 28.738 -0.071 0.000 0.896 274 Q HN 0.639 nan 8.270 nan 0.000 0.434 275 V N 0.054 119.880 119.914 -0.146 0.000 2.490 275 V HA -0.168 3.952 4.120 -0.000 0.000 0.250 275 V C 2.116 178.161 176.094 -0.082 0.000 1.061 275 V CA 1.489 63.734 62.300 -0.091 0.000 1.064 275 V CB -0.398 31.373 31.823 -0.086 0.000 0.670 275 V HN 0.113 nan 8.190 nan 0.000 0.461 276 V N 0.421 120.259 119.914 -0.127 0.000 2.307 276 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 276 V C 2.473 178.519 176.094 -0.080 0.000 1.045 276 V CA 2.554 64.795 62.300 -0.098 0.000 1.024 276 V CB -0.592 31.161 31.823 -0.117 0.000 0.651 276 V HN 0.523 nan 8.190 nan 0.000 0.449 277 I N -0.269 120.254 120.570 -0.078 0.000 2.226 277 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 277 I C 2.649 178.740 176.117 -0.043 0.000 1.100 277 I CA 1.258 62.523 61.300 -0.059 0.000 1.374 277 I CB -0.343 37.626 38.000 -0.053 0.000 1.057 277 I HN 0.286 nan 8.210 nan 0.000 0.413 278 E N 0.709 120.887 120.200 -0.036 0.000 2.077 278 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 278 E C 2.219 178.811 176.600 -0.014 0.000 0.989 278 E CA 1.589 57.979 56.400 -0.017 0.000 0.800 278 E CB -0.483 29.213 29.700 -0.007 0.000 0.746 278 E HN 0.354 nan 8.360 nan 0.000 0.452 279 T N 0.754 115.294 114.554 -0.023 0.000 2.821 279 T HA -0.057 4.293 4.350 -0.000 0.000 0.267 279 T C 1.876 176.533 174.700 -0.072 0.000 1.046 279 T CA 0.948 63.034 62.100 -0.025 0.000 1.139 279 T CB -0.109 68.748 68.868 -0.019 0.000 0.871 279 T HN 0.105 nan 8.240 nan 0.000 0.454 280 L N 0.300 121.469 121.223 -0.092 0.000 2.209 280 L HA 0.116 4.456 4.340 -0.000 0.000 0.207 280 L C 2.805 179.645 176.870 -0.050 0.000 1.094 280 L CA 0.632 55.403 54.840 -0.115 0.000 0.790 280 L CB -0.598 41.389 42.059 -0.120 0.000 0.932 280 L HN 0.149 nan 8.230 nan 0.000 0.447 281 R N 1.222 121.709 120.500 -0.022 0.000 2.162 281 R HA -0.211 4.129 4.340 -0.000 0.000 0.245 281 R C -0.474 175.848 176.300 0.037 0.000 1.129 281 R CA 2.590 58.697 56.100 0.011 0.000 0.940 281 R CB -1.375 28.928 30.300 0.005 0.000 0.875 281 R HN 0.251 nan 8.270 nan 0.000 0.437 282 P HA -0.109 nan 4.420 nan 0.000 0.223 282 P C 1.342 178.690 177.300 0.080 0.000 1.151 282 P CA 1.327 64.459 63.100 0.055 0.000 0.787 282 P CB -0.078 31.650 31.700 0.045 0.000 0.788 283 I N -0.129 120.470 120.570 0.049 0.000 2.235 283 I HA -0.183 3.986 4.170 -0.000 0.000 0.241 283 I C 2.746 178.933 176.117 0.118 0.000 1.085 283 I CA 1.225 62.557 61.300 0.053 0.000 1.378 283 I CB -0.983 36.979 38.000 -0.063 0.000 1.076 283 I HN -0.092 nan 8.210 nan 0.000 0.415 284 Q N 0.802 120.663 119.800 0.101 0.000 2.135 284 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 284 Q C 2.094 178.323 176.000 0.381 0.000 0.981 284 Q CA 1.582 57.508 55.803 0.206 0.000 0.856 284 Q CB -0.100 28.746 28.738 0.181 0.000 0.902 284 Q HN 0.485 nan 8.270 nan 0.000 0.425 285 E N 0.437 120.793 120.200 0.260 0.000 2.017 285 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 285 E C 2.061 178.820 176.600 0.264 0.000 0.997 285 E CA 0.971 57.516 56.400 0.241 0.000 0.804 285 E CB 0.014 29.790 29.700 0.126 0.000 0.757 285 E HN 0.230 nan 8.360 nan 0.000 0.448 286 R N -0.367 120.277 120.500 0.240 0.000 2.127 286 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 286 R C 2.360 178.884 176.300 0.373 0.000 1.134 286 R CA 1.377 57.656 56.100 0.298 0.000 0.975 286 R CB -0.425 30.064 30.300 0.315 0.000 0.865 286 R HN 0.292 nan 8.270 nan 0.000 0.447 287 Y N 1.140 121.549 120.300 0.181 0.000 2.097 287 Y HA -0.306 4.244 4.550 -0.000 0.000 0.282 287 Y C 1.947 177.859 175.900 0.021 0.000 1.152 287 Y CA 1.954 60.095 58.100 0.068 0.000 1.136 287 Y CB -0.622 37.762 38.460 -0.127 0.000 0.975 287 Y HN 0.132 nan 8.280 nan 0.000 0.498 288 H N -2.050 117.002 119.070 -0.030 0.000 2.387 288 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 288 H C 2.095 177.366 175.328 -0.096 0.000 1.090 288 H CA 1.786 57.739 56.048 -0.159 0.000 1.332 288 H CB -0.487 29.267 29.762 -0.014 0.000 1.386 288 H HN 0.591 nan 8.280 nan 0.000 0.516 289 H N -0.684 118.388 119.070 0.004 0.000 2.319 289 H HA -0.203 4.353 4.556 -0.000 0.000 0.299 289 H C 1.845 177.050 175.328 -0.206 0.000 1.092 289 H CA 1.901 57.864 56.048 -0.141 0.000 1.302 289 H CB -0.753 28.866 29.762 -0.239 0.000 1.373 289 H HN 0.455 nan 8.280 nan 0.000 0.497 290 W N 0.161 121.183 121.300 -0.463 0.000 2.354 290 W HA -0.174 4.486 4.660 -0.000 0.000 0.315 290 W C 2.616 178.931 176.519 -0.339 0.000 1.206 290 W CA 0.830 57.884 57.345 -0.486 0.000 1.290 290 W CB -0.177 29.110 29.460 -0.288 0.000 1.152 290 W HN 0.187 nan 8.180 nan 0.000 0.489 291 M N 0.500 120.018 119.600 -0.138 0.000 2.108 291 M HA -0.236 4.244 4.480 -0.000 0.000 0.257 291 M C 1.658 177.902 176.300 -0.094 0.000 1.071 291 M CA 2.078 57.258 55.300 -0.199 0.000 1.093 291 M CB -1.579 30.760 32.600 -0.435 0.000 1.345 291 M HN 0.286 nan 8.290 nan 0.000 0.403 292 E N -1.207 118.942 120.200 -0.085 0.000 2.463 292 E HA 0.119 4.469 4.350 -0.000 0.000 0.193 292 E C 0.288 176.863 176.600 -0.042 0.000 1.041 292 E CA -0.152 56.222 56.400 -0.044 0.000 0.879 292 E CB 0.162 29.848 29.700 -0.022 0.000 0.997 292 E HN 0.091 nan 8.360 nan 0.000 0.478 293 S N 1.099 116.759 115.700 -0.067 0.000 2.508 293 S HA 0.078 4.548 4.470 -0.000 0.000 0.284 293 S C 0.614 175.223 174.600 0.015 0.000 1.192 293 S CA -0.692 57.466 58.200 -0.070 0.000 1.070 293 S CB 1.152 64.194 63.200 -0.263 0.000 1.004 293 S HN 0.387 nan 8.310 nan 0.000 0.493 294 E N 3.035 123.246 120.200 0.019 0.000 2.511 294 E HA 0.062 4.412 4.350 -0.000 0.000 0.196 294 E C 0.996 177.641 176.600 0.074 0.000 1.066 294 E CA 0.302 56.726 56.400 0.040 0.000 0.871 294 E CB 0.120 29.835 29.700 0.026 0.000 0.863 294 E HN 0.562 nan 8.360 nan 0.000 0.520 295 E N 0.631 120.896 120.200 0.108 0.000 2.158 295 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 295 E C 1.857 178.632 176.600 0.291 0.000 0.982 295 E CA 0.322 56.838 56.400 0.194 0.000 0.823 295 E CB -0.071 29.748 29.700 0.198 0.000 0.766 295 E HN 0.301 nan 8.360 nan 0.000 0.468 296 L N 2.039 123.466 121.223 0.340 0.000 1.997 296 L HA -0.247 4.093 4.340 -0.000 0.000 0.216 296 L C 1.313 178.217 176.870 0.057 0.000 1.074 296 L CA 2.178 57.130 54.840 0.187 0.000 0.763 296 L CB -0.566 41.584 42.059 0.152 0.000 0.890 296 L HN -0.030 nan 8.230 nan 0.000 0.434 297 D N -1.415 119.020 120.400 0.060 0.000 2.178 297 D HA -0.161 4.479 4.640 -0.000 0.000 0.202 297 D C 2.297 178.621 176.300 0.039 0.000 0.974 297 D CA 1.059 55.079 54.000 0.032 0.000 0.841 297 D CB -0.080 40.737 40.800 0.029 0.000 0.953 297 D HN 0.227 nan 8.370 nan 0.000 0.478 298 R N 0.147 120.684 120.500 0.062 0.000 2.092 298 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 298 R C 1.949 178.282 176.300 0.055 0.000 1.119 298 R CA 0.581 56.717 56.100 0.061 0.000 0.970 298 R CB -0.270 30.078 30.300 0.078 0.000 0.864 298 R HN 0.037 nan 8.270 nan 0.000 0.440 299 V N 0.760 120.709 119.914 0.058 0.000 2.295 299 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 299 V C 2.135 178.227 176.094 -0.002 0.000 1.049 299 V CA 1.742 64.051 62.300 0.015 0.000 1.024 299 V CB -0.342 31.436 31.823 -0.074 0.000 0.648 299 V HN 0.343 nan 8.190 nan 0.000 0.447 300 L N -0.360 120.857 121.223 -0.009 0.000 2.201 300 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 300 L C 2.268 179.161 176.870 0.039 0.000 1.105 300 L CA 1.050 55.896 54.840 0.011 0.000 0.775 300 L CB -0.628 41.427 42.059 -0.007 0.000 0.913 300 L HN 0.374 nan 8.230 nan 0.000 0.440 301 D N -0.100 120.319 120.400 0.032 0.000 2.084 301 D HA -0.202 4.437 4.640 -0.000 0.000 0.196 301 D C 1.970 178.288 176.300 0.030 0.000 0.985 301 D CA 0.985 55.005 54.000 0.033 0.000 0.826 301 D CB -0.052 40.766 40.800 0.029 0.000 0.978 301 D HN 0.296 nan 8.370 nan 0.000 0.456 302 E N 0.726 120.943 120.200 0.029 0.000 2.033 302 E HA -0.187 4.163 4.350 -0.000 0.000 0.199 302 E C 2.153 178.764 176.600 0.017 0.000 1.011 302 E CA 1.481 57.895 56.400 0.023 0.000 0.815 302 E CB -0.407 29.310 29.700 0.028 0.000 0.755 302 E HN 0.234 nan 8.360 nan 0.000 0.451 303 G N 1.051 109.871 108.800 0.033 0.000 2.681 303 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.220 303 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.220 303 G C 1.711 176.599 174.900 -0.019 0.000 1.210 303 G CA 2.190 47.322 45.100 0.053 0.000 0.783 303 G HN 0.489 nan 8.290 nan 0.000 0.609 304 A N 0.265 123.102 122.820 0.029 0.000 1.948 304 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 304 A C 2.210 179.749 177.584 -0.075 0.000 1.177 304 A CA 2.234 54.252 52.037 -0.032 0.000 0.636 304 A CB -0.512 18.525 19.000 0.062 0.000 0.815 304 A HN 0.555 nan 8.150 nan 0.000 0.449 305 E N -0.290 119.893 120.200 -0.028 0.000 2.072 305 E HA -0.194 4.155 4.350 -0.000 0.000 0.191 305 E C 2.021 178.606 176.600 -0.024 0.000 0.985 305 E CA 1.343 57.733 56.400 -0.016 0.000 0.801 305 E CB -0.076 29.626 29.700 0.003 0.000 0.750 305 E HN 0.640 nan 8.360 nan 0.000 0.452 306 K N 0.050 120.432 120.400 -0.029 0.000 2.025 306 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 306 K C 2.201 178.792 176.600 -0.015 0.000 1.049 306 K CA 1.006 57.291 56.287 -0.003 0.000 0.933 306 K CB -0.156 32.349 32.500 0.009 0.000 0.714 306 K HN 0.077 nan 8.250 nan 0.000 0.438 307 A N 1.856 124.574 122.820 -0.171 0.000 1.908 307 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 307 A C 1.942 179.489 177.584 -0.062 0.000 1.181 307 A CA 2.123 53.958 52.037 -0.336 0.000 0.627 307 A CB -0.782 17.398 19.000 -1.367 0.000 0.818 307 A HN 0.352 nan 8.150 nan 0.000 0.445 308 N N -0.657 117.991 118.700 -0.086 0.000 2.166 308 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 308 N C 1.943 177.459 175.510 0.010 0.000 1.019 308 N CA 1.276 54.322 53.050 -0.007 0.000 0.856 308 N CB -0.263 38.221 38.487 -0.006 0.000 0.993 308 N HN 0.355 nan 8.380 nan 0.000 0.426 309 R N 0.305 120.814 120.500 0.015 0.000 2.112 309 R HA -0.139 4.201 4.340 -0.000 0.000 0.242 309 R C 1.737 178.054 176.300 0.029 0.000 1.137 309 R CA 1.701 57.816 56.100 0.025 0.000 0.944 309 R CB -0.828 29.495 30.300 0.038 0.000 0.857 309 R HN 0.199 nan 8.270 nan 0.000 0.435 310 V N 0.563 120.515 119.914 0.064 0.000 2.255 310 V HA -0.169 3.951 4.120 -0.000 0.000 0.243 310 V C 2.584 178.635 176.094 -0.071 0.000 1.038 310 V CA 1.766 64.092 62.300 0.044 0.000 1.008 310 V CB -1.036 30.874 31.823 0.145 0.000 0.645 310 V HN 0.479 nan 8.190 nan 0.000 0.449 311 A N -0.210 122.530 122.820 -0.133 0.000 1.927 311 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 311 A C 2.462 179.936 177.584 -0.183 0.000 1.185 311 A CA 2.597 54.435 52.037 -0.331 0.000 0.639 311 A CB -0.911 17.899 19.000 -0.317 0.000 0.820 311 A HN 0.505 nan 8.150 nan 0.000 0.451 312 S N -0.772 114.875 115.700 -0.087 0.000 2.378 312 S HA -0.236 4.234 4.470 -0.000 0.000 0.221 312 S C 2.021 176.582 174.600 -0.065 0.000 1.037 312 S CA 1.826 59.991 58.200 -0.059 0.000 1.069 312 S CB -0.429 62.755 63.200 -0.027 0.000 1.006 312 S HN 0.776 nan 8.310 nan 0.000 0.423 313 E N 0.968 121.137 120.200 -0.051 0.000 2.070 313 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 313 E C 1.989 178.553 176.600 -0.059 0.000 1.004 313 E CA 1.557 57.931 56.400 -0.042 0.000 0.805 313 E CB -0.429 29.256 29.700 -0.025 0.000 0.744 313 E HN 0.341 nan 8.360 nan 0.000 0.451 314 M N -0.288 119.259 119.600 -0.088 0.000 2.082 314 M HA -0.135 4.345 4.480 -0.000 0.000 0.258 314 M C 2.129 178.373 176.300 -0.093 0.000 1.069 314 M CA 1.520 56.765 55.300 -0.091 0.000 1.102 314 M CB -0.675 31.836 32.600 -0.149 0.000 1.336 314 M HN 0.139 nan 8.290 nan 0.000 0.404 315 V N -0.149 119.696 119.914 -0.116 0.000 2.287 315 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 315 V C 2.534 178.587 176.094 -0.068 0.000 1.053 315 V CA 2.271 64.511 62.300 -0.101 0.000 1.027 315 V CB -0.678 31.085 31.823 -0.099 0.000 0.646 315 V HN 0.518 nan 8.190 nan 0.000 0.447 316 R N 0.126 120.593 120.500 -0.054 0.000 2.170 316 R HA -0.177 4.163 4.340 -0.000 0.000 0.242 316 R C 2.183 178.464 176.300 -0.033 0.000 1.145 316 R CA 1.676 57.755 56.100 -0.035 0.000 0.984 316 R CB -0.256 30.028 30.300 -0.028 0.000 0.869 316 R HN 0.486 nan 8.270 nan 0.000 0.455 317 K N -1.061 119.312 120.400 -0.044 0.000 2.137 317 K HA 0.035 4.355 4.320 -0.000 0.000 0.202 317 K C 2.028 178.605 176.600 -0.038 0.000 1.052 317 K CA 1.276 57.539 56.287 -0.040 0.000 0.961 317 K CB 0.016 32.486 32.500 -0.051 0.000 0.741 317 K HN 0.157 nan 8.250 nan 0.000 0.452 318 M N 0.725 120.281 119.600 -0.073 0.000 2.117 318 M HA -0.194 4.286 4.480 -0.000 0.000 0.262 318 M C 1.802 178.090 176.300 -0.020 0.000 1.065 318 M CA 1.721 56.981 55.300 -0.067 0.000 1.114 318 M CB -0.172 32.321 32.600 -0.179 0.000 1.361 318 M HN 0.131 nan 8.290 nan 0.000 0.408 319 E N -0.220 119.961 120.200 -0.032 0.000 2.051 319 E HA -0.259 4.091 4.350 -0.000 0.000 0.192 319 E C 2.012 178.605 176.600 -0.011 0.000 0.991 319 E CA 1.180 57.568 56.400 -0.019 0.000 0.799 319 E CB -0.131 29.564 29.700 -0.010 0.000 0.748 319 E HN 0.350 nan 8.360 nan 0.000 0.449 320 Q N 0.784 120.580 119.800 -0.007 0.000 2.062 320 Q HA -0.253 4.086 4.340 -0.000 0.000 0.209 320 Q C 1.951 177.959 176.000 0.012 0.000 0.996 320 Q CA 2.203 58.007 55.803 0.002 0.000 0.859 320 Q CB -0.455 28.282 28.738 -0.001 0.000 0.920 320 Q HN 0.303 nan 8.270 nan 0.000 0.415 321 A N -0.033 122.794 122.820 0.012 0.000 1.841 321 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 321 A C 2.111 179.725 177.584 0.050 0.000 1.199 321 A CA 2.087 54.145 52.037 0.035 0.000 0.621 321 A CB -0.742 18.248 19.000 -0.017 0.000 0.835 321 A HN 0.520 nan 8.150 nan 0.000 0.445 322 M N -1.725 117.794 119.600 -0.135 0.000 2.267 322 M HA 0.005 4.485 4.480 -0.000 0.000 0.263 322 M C 1.477 177.801 176.300 0.040 0.000 1.063 322 M CA 1.327 56.568 55.300 -0.097 0.000 1.090 322 M CB -0.363 32.122 32.600 -0.193 0.000 1.392 322 M HN 0.818 nan 8.290 nan 0.000 0.422 323 G N 1.097 109.912 108.800 0.025 0.000 2.135 323 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.183 323 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.183 323 G C -0.112 174.803 174.900 0.025 0.000 1.004 323 G CA -0.525 44.594 45.100 0.031 0.000 0.677 323 G HN 0.333 nan 8.290 nan 0.000 0.512 324 L N 0.204 121.439 121.223 0.020 0.000 2.439 324 L HA 0.578 4.918 4.340 -0.000 0.000 0.261 324 L C 1.953 178.835 176.870 0.018 0.000 1.153 324 L CA 0.390 55.246 54.840 0.026 0.000 0.808 324 L CB 0.441 42.519 42.059 0.032 0.000 1.126 324 L HN 0.808 nan 8.230 nan 0.000 0.460 325 G N 2.027 110.839 108.800 0.019 0.000 2.661 325 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.327 325 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.327 325 G C -0.019 174.887 174.900 0.009 0.000 1.320 325 G CA 0.620 45.727 45.100 0.012 0.000 0.997 325 G HN 0.679 nan 8.290 nan 0.000 0.543 326 R N 0.000 120.504 120.500 0.006 0.000 2.786 326 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 326 R CA 0.000 56.103 56.100 0.004 0.000 0.921 326 R CB 0.000 30.302 30.300 0.003 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535