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 1wn1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLEKFIHLL GERGFDGALI SPGTNLYYLT GLRLHEVGER LAILAVSAEG DATA SEQUENCE DYRFLAPSLY ENVVNNFPAT FWHDGENPYA KLREILEELG ISKGRILIED DATA SEQUENCE TMRADWLIGI MKLGKFTFQP LSSLIKELRM IKDKEEVKMM EHASRIADKV DATA SEQUENCE FEEILTWDLI GMKERELALK IELLIRELSD GIAFEPIVAS GENAANPHHE DATA SEQUENCE PGERKIRKGD IIILDYGARW KGYCSDITRT IGLGELDERL VKIYEVVKDA DATA SEQUENCE QESAFKAVRE GIKAKDVDSR AREVISKAGY GEYFIHRTGH GLGLDVHEEP DATA SEQUENCE YIGPDGEVIL KNGMTFTIEP GIYVPGLGGV RIEDDIVVDE GKGRRLTKAE DATA SEQUENCE RELIIL 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 0.000 176.278 176.300 -0.037 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 R N 0.941 121.382 120.500 -0.098 0.000 2.094 2 R HA -0.158 4.181 4.340 -0.001 0.000 0.239 2 R C 1.936 178.229 176.300 -0.011 0.000 1.137 2 R CA 2.080 58.113 56.100 -0.111 0.000 0.943 2 R CB -0.652 29.420 30.300 -0.380 0.000 0.850 2 R HN 0.402 nan 8.270 nan 0.000 0.433 3 L N 1.793 122.979 121.223 -0.062 0.000 2.079 3 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 3 L C 1.996 178.920 176.870 0.090 0.000 1.081 3 L CA 1.859 56.690 54.840 -0.017 0.000 0.752 3 L CB -0.448 41.509 42.059 -0.171 0.000 0.896 3 L HN 0.185 nan 8.230 nan 0.000 0.433 4 E N -0.213 120.020 120.200 0.054 0.000 2.107 4 E HA -0.213 4.137 4.350 -0.001 0.000 0.191 4 E C 2.039 178.713 176.600 0.123 0.000 0.982 4 E CA 1.127 57.579 56.400 0.087 0.000 0.809 4 E CB -0.462 29.272 29.700 0.057 0.000 0.756 4 E HN 0.563 nan 8.360 nan 0.000 0.459 5 K N 0.175 120.647 120.400 0.120 0.000 2.097 5 K HA -0.060 4.259 4.320 -0.001 0.000 0.205 5 K C 2.046 178.774 176.600 0.213 0.000 1.050 5 K CA 1.004 57.380 56.287 0.148 0.000 0.938 5 K CB -0.282 32.293 32.500 0.124 0.000 0.718 5 K HN 0.045 nan 8.250 nan 0.000 0.442 6 F N 2.036 122.035 119.950 0.082 0.000 2.102 6 F HA -0.148 4.379 4.527 -0.001 0.000 0.298 6 F C 1.880 177.730 175.800 0.083 0.000 1.105 6 F CA 1.226 59.273 58.000 0.079 0.000 1.239 6 F CB -0.226 38.802 39.000 0.047 0.000 0.991 6 F HN -0.131 nan 8.300 nan 0.000 0.474 7 I N -0.289 120.312 120.570 0.051 0.000 2.208 7 I HA -0.360 3.810 4.170 -0.001 0.000 0.245 7 I C 2.491 178.588 176.117 -0.035 0.000 1.097 7 I CA 1.907 63.187 61.300 -0.033 0.000 1.363 7 I CB -0.687 37.378 38.000 0.110 0.000 1.051 7 I HN 0.261 nan 8.210 nan 0.000 0.413 8 H N 0.719 119.769 119.070 -0.032 0.000 2.321 8 H HA -0.216 4.339 4.556 -0.001 0.000 0.300 8 H C 1.942 177.244 175.328 -0.043 0.000 1.087 8 H CA 1.762 57.799 56.048 -0.018 0.000 1.319 8 H CB -0.097 29.671 29.762 0.011 0.000 1.379 8 H HN 0.137 nan 8.280 nan 0.000 0.501 9 L N 0.205 121.392 121.223 -0.060 0.000 2.083 9 L HA -0.106 4.233 4.340 -0.001 0.000 0.209 9 L C 2.274 179.042 176.870 -0.169 0.000 1.083 9 L CA 1.321 56.098 54.840 -0.105 0.000 0.752 9 L CB -0.875 41.174 42.059 -0.017 0.000 0.899 9 L HN 0.436 nan 8.230 nan 0.000 0.433 10 L N -0.987 120.059 121.223 -0.296 0.000 2.043 10 L HA -0.225 4.115 4.340 -0.001 0.000 0.212 10 L C 2.355 179.199 176.870 -0.043 0.000 1.075 10 L CA 1.594 56.312 54.840 -0.204 0.000 0.752 10 L CB -1.105 40.767 42.059 -0.313 0.000 0.891 10 L HN 0.486 nan 8.230 nan 0.000 0.432 11 G N -1.317 107.411 108.800 -0.120 0.000 2.394 11 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.214 11 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.214 11 G C 1.421 176.239 174.900 -0.136 0.000 1.176 11 G CA 0.556 45.590 45.100 -0.110 0.000 0.786 11 G HN 0.386 nan 8.290 nan 0.000 0.533 12 E N 0.129 120.199 120.200 -0.216 0.000 2.058 12 E HA -0.143 4.207 4.350 -0.001 0.000 0.194 12 E C 2.421 178.968 176.600 -0.088 0.000 0.997 12 E CA 0.638 56.935 56.400 -0.172 0.000 0.801 12 E CB 0.034 29.608 29.700 -0.210 0.000 0.746 12 E HN 0.111 nan 8.360 nan 0.000 0.450 13 R N -1.011 119.467 120.500 -0.037 0.000 2.339 13 R HA 0.007 4.346 4.340 -0.001 0.000 0.199 13 R C 1.363 177.563 176.300 -0.167 0.000 1.018 13 R CA 0.887 56.993 56.100 0.009 0.000 1.036 13 R CB 0.348 30.770 30.300 0.202 0.000 0.899 13 R HN 0.440 nan 8.270 nan 0.000 0.473 14 G N 0.049 108.732 108.800 -0.196 0.000 2.179 14 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.220 14 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.220 14 G C -0.046 174.584 174.900 -0.450 0.000 0.990 14 G CA -0.429 44.461 45.100 -0.350 0.000 0.646 14 G HN 0.211 nan 8.290 nan 0.000 0.517 15 F N 1.427 121.353 119.950 -0.040 0.000 2.379 15 F HA 0.499 5.025 4.527 -0.001 0.000 0.332 15 F C 1.279 177.070 175.800 -0.015 0.000 1.096 15 F CA -0.593 57.396 58.000 -0.019 0.000 1.105 15 F CB 0.946 39.932 39.000 -0.022 0.000 1.189 15 F HN -0.105 nan 8.300 nan 0.000 0.515 16 D N 0.932 121.456 120.400 0.205 0.000 2.249 16 D HA 0.200 4.839 4.640 -0.001 0.000 0.205 16 D C 0.985 177.375 176.300 0.149 0.000 0.962 16 D CA 0.827 54.910 54.000 0.140 0.000 0.860 16 D CB 0.510 41.390 40.800 0.133 0.000 0.955 16 D HN 0.686 nan 8.370 nan 0.000 0.505 17 G N -0.544 108.364 108.800 0.180 0.000 2.428 17 G HA2 0.561 4.521 3.960 -0.001 0.000 0.304 17 G HA3 0.561 4.521 3.960 -0.001 0.000 0.304 17 G C -1.934 173.056 174.900 0.149 0.000 1.303 17 G CA -0.024 45.169 45.100 0.155 0.000 0.825 17 G HN 0.234 nan 8.290 nan 0.000 0.484 18 A N -0.812 122.110 122.820 0.169 0.000 2.574 18 A HA 0.783 5.102 4.320 -0.001 0.000 0.297 18 A C -1.540 176.125 177.584 0.135 0.000 1.062 18 A CA -0.500 51.638 52.037 0.168 0.000 0.686 18 A CB 1.312 20.501 19.000 0.315 0.000 1.285 18 A HN 1.055 nan 8.150 nan 0.000 0.403 19 L N 2.458 123.730 121.223 0.082 0.000 2.343 19 L HA 0.581 4.920 4.340 -0.001 0.000 0.278 19 L C -1.031 175.871 176.870 0.054 0.000 0.996 19 L CA -0.245 54.633 54.840 0.064 0.000 0.831 19 L CB 1.541 43.611 42.059 0.018 0.000 1.232 19 L HN 0.592 nan 8.230 nan 0.000 0.413 20 I N 2.359 122.967 120.570 0.063 0.000 2.382 20 I HA 0.299 4.468 4.170 -0.001 0.000 0.286 20 I C 0.384 176.556 176.117 0.092 0.000 1.002 20 I CA -0.346 60.972 61.300 0.030 0.000 1.135 20 I CB 1.916 39.883 38.000 -0.054 0.000 1.288 20 I HN 0.603 nan 8.210 nan 0.000 0.448 21 S N 5.822 121.592 115.700 0.117 0.000 2.632 21 S HA 0.504 4.974 4.470 -0.001 0.000 0.267 21 S C -2.526 172.143 174.600 0.116 0.000 1.276 21 S CA -1.370 56.965 58.200 0.224 0.000 0.998 21 S CB 0.373 63.716 63.200 0.238 0.000 0.953 21 S HN 0.303 nan 8.310 nan 0.000 0.547 22 P HA 0.446 nan 4.420 nan 0.000 0.267 22 P C 0.497 177.792 177.300 -0.009 0.000 1.201 22 P CA 0.748 63.877 63.100 0.048 0.000 0.775 22 P CB 0.069 31.807 31.700 0.063 0.000 0.854 23 G N 0.054 108.837 108.800 -0.028 0.000 2.362 23 G HA2 0.110 4.069 3.960 -0.001 0.000 0.288 23 G HA3 0.110 4.069 3.960 -0.001 0.000 0.288 23 G C 0.776 175.663 174.900 -0.022 0.000 1.305 23 G CA 0.021 45.097 45.100 -0.040 0.000 0.910 23 G HN 0.434 nan 8.290 nan 0.000 0.518 24 T N -1.049 113.488 114.554 -0.029 0.000 2.746 24 T HA -0.132 4.217 4.350 -0.001 0.000 0.267 24 T C 1.895 176.622 174.700 0.044 0.000 1.039 24 T CA 2.022 64.124 62.100 0.004 0.000 1.142 24 T CB -0.292 68.549 68.868 -0.045 0.000 0.866 24 T HN 0.368 nan 8.240 nan 0.000 0.444 25 N N 1.358 120.046 118.700 -0.019 0.000 2.084 25 N HA 0.012 4.751 4.740 -0.001 0.000 0.190 25 N C 1.954 177.431 175.510 -0.055 0.000 1.030 25 N CA 0.911 53.935 53.050 -0.043 0.000 0.849 25 N CB -0.595 37.833 38.487 -0.099 0.000 1.012 25 N HN 0.309 nan 8.380 nan 0.000 0.423 26 L N 0.109 121.284 121.223 -0.080 0.000 2.042 26 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 26 L C 2.250 179.039 176.870 -0.135 0.000 1.076 26 L CA 1.582 56.327 54.840 -0.159 0.000 0.749 26 L CB -0.483 41.474 42.059 -0.169 0.000 0.893 26 L HN 0.155 nan 8.230 nan 0.000 0.432 27 Y N -0.379 119.833 120.300 -0.146 0.000 2.145 27 Y HA -0.357 4.193 4.550 -0.001 0.000 0.286 27 Y C 2.607 178.473 175.900 -0.057 0.000 1.145 27 Y CA 2.049 60.079 58.100 -0.116 0.000 1.148 27 Y CB -0.901 37.508 38.460 -0.084 0.000 0.981 27 Y HN 0.272 nan 8.280 nan 0.000 0.507 28 Y N -0.191 120.007 120.300 -0.169 0.000 2.114 28 Y HA -0.290 4.259 4.550 -0.001 0.000 0.282 28 Y C 2.031 177.783 175.900 -0.248 0.000 1.165 28 Y CA 2.003 59.983 58.100 -0.200 0.000 1.148 28 Y CB -0.648 37.757 38.460 -0.092 0.000 0.972 28 Y HN 0.201 nan 8.280 nan 0.000 0.504 29 L N -0.677 120.410 121.223 -0.227 0.000 2.131 29 L HA -0.077 4.262 4.340 -0.001 0.000 0.206 29 L C 2.370 179.057 176.870 -0.305 0.000 1.087 29 L CA 2.356 57.011 54.840 -0.309 0.000 0.767 29 L CB -1.135 40.746 42.059 -0.297 0.000 0.917 29 L HN 0.562 nan 8.230 nan 0.000 0.441 30 T N -6.588 107.769 114.554 -0.329 0.000 2.986 30 T HA 0.364 4.714 4.350 -0.001 0.000 0.264 30 T C 1.390 175.920 174.700 -0.285 0.000 0.964 30 T CA 0.473 62.405 62.100 -0.280 0.000 0.895 30 T CB 0.643 69.219 68.868 -0.487 0.000 1.163 30 T HN 0.283 nan 8.240 nan 0.000 0.517 31 G N 1.744 110.284 108.800 -0.433 0.000 2.184 31 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.264 31 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.264 31 G C -0.045 174.822 174.900 -0.055 0.000 0.975 31 G CA 0.295 45.150 45.100 -0.407 0.000 0.642 31 G HN 0.652 nan 8.290 nan 0.000 0.536 32 L N 0.223 121.358 121.223 -0.147 0.000 2.349 32 L HA 0.598 4.938 4.340 -0.001 0.000 0.275 32 L C 0.893 177.777 176.870 0.023 0.000 1.115 32 L CA -0.489 54.264 54.840 -0.145 0.000 0.820 32 L CB 1.250 42.998 42.059 -0.519 0.000 1.135 32 L HN 0.309 nan 8.230 nan 0.000 0.445 33 R N 4.550 125.068 120.500 0.030 0.000 2.515 33 R HA 0.547 4.886 4.340 -0.001 0.000 0.291 33 R C -1.889 174.411 176.300 0.001 0.000 1.046 33 R CA -0.606 55.500 56.100 0.009 0.000 0.914 33 R CB 1.165 31.454 30.300 -0.018 0.000 1.191 33 R HN 0.592 nan 8.270 nan 0.000 0.435 34 L N 4.715 125.905 121.223 -0.056 0.000 2.298 34 L HA 0.390 4.730 4.340 -0.001 0.000 0.284 34 L C 0.056 176.939 176.870 0.021 0.000 1.013 34 L CA -0.923 53.818 54.840 -0.165 0.000 0.824 34 L CB 1.564 43.282 42.059 -0.569 0.000 1.221 34 L HN 0.604 nan 8.230 nan 0.000 0.418 35 H N 5.051 124.196 119.070 0.126 0.000 2.767 35 H HA 0.035 4.590 4.556 -0.001 0.000 0.316 35 H C -0.232 175.217 175.328 0.201 0.000 1.059 35 H CA -0.006 56.124 56.048 0.137 0.000 1.461 35 H CB 0.693 30.532 29.762 0.129 0.000 1.475 35 H HN 0.662 nan 8.280 nan 0.000 0.531 36 E N 3.345 123.345 120.200 -0.334 0.000 2.272 36 E HA -0.185 4.164 4.350 -0.001 0.000 0.160 36 E C 0.978 177.611 176.600 0.055 0.000 1.627 36 E CA 0.155 56.424 56.400 -0.220 0.000 0.641 36 E CB -0.372 29.098 29.700 -0.384 0.000 1.060 36 E HN 0.464 nan 8.360 nan 0.000 0.324 37 V N 0.659 120.637 119.914 0.106 0.000 2.548 37 V HA -0.140 3.980 4.120 -0.001 0.000 0.249 37 V C 1.886 178.128 176.094 0.245 0.000 1.055 37 V CA 1.540 63.979 62.300 0.231 0.000 1.065 37 V CB -0.909 31.025 31.823 0.185 0.000 0.681 37 V HN 0.944 nan 8.190 nan 0.000 0.462 38 G N 1.311 110.200 108.800 0.149 0.000 2.629 38 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.313 38 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.313 38 G C 0.604 175.659 174.900 0.258 0.000 1.217 38 G CA 0.666 45.851 45.100 0.141 0.000 0.994 38 G HN 0.526 nan 8.290 nan 0.000 0.549 39 E N 0.993 121.376 120.200 0.305 0.000 2.479 39 E HA 0.151 4.500 4.350 -0.001 0.000 0.193 39 E C 1.030 177.975 176.600 0.574 0.000 1.049 39 E CA -0.201 56.478 56.400 0.464 0.000 0.870 39 E CB 0.248 30.138 29.700 0.317 0.000 0.944 39 E HN 0.367 nan 8.360 nan 0.000 0.492 40 R N 1.804 122.593 120.500 0.481 0.000 2.296 40 R HA 0.120 4.459 4.340 -0.001 0.000 0.323 40 R C -0.261 176.136 176.300 0.162 0.000 1.067 40 R CA -0.513 55.854 56.100 0.446 0.000 0.946 40 R CB 0.434 30.972 30.300 0.397 0.000 0.991 40 R HN 0.039 nan 8.270 nan 0.000 0.448 41 L N 3.345 124.323 121.223 -0.408 0.000 2.660 41 L HA -0.048 4.291 4.340 -0.001 0.000 0.272 41 L C -0.382 176.138 176.870 -0.584 0.000 1.194 41 L CA 0.950 55.010 54.840 -1.300 0.000 0.945 41 L CB 0.181 41.373 42.059 -1.446 0.000 1.212 41 L HN 0.713 nan 8.230 nan 0.000 0.490 42 A N 7.332 129.805 122.820 -0.579 0.000 2.375 42 A HA 0.753 5.072 4.320 -0.001 0.000 0.291 42 A C -0.772 176.809 177.584 -0.004 0.000 1.160 42 A CA -0.419 51.515 52.037 -0.173 0.000 0.747 42 A CB 0.479 19.506 19.000 0.046 0.000 1.170 42 A HN 0.629 nan 8.150 nan 0.000 0.458 43 I N 2.173 122.700 120.570 -0.071 0.000 2.619 43 I HA 0.330 4.499 4.170 -0.001 0.000 0.292 43 I C -1.193 175.116 176.117 0.319 0.000 1.100 43 I CA -0.826 60.553 61.300 0.132 0.000 1.043 43 I CB 2.428 40.421 38.000 -0.012 0.000 1.239 43 I HN 0.584 nan 8.210 nan 0.000 0.420 44 L N 6.447 127.879 121.223 0.349 0.000 2.264 44 L HA 0.705 5.045 4.340 -0.001 0.000 0.287 44 L C 0.010 177.006 176.870 0.209 0.000 1.039 44 L CA 0.004 55.041 54.840 0.328 0.000 0.829 44 L CB 0.899 43.002 42.059 0.074 0.000 1.211 44 L HN 0.657 nan 8.230 nan 0.000 0.427 45 A N 5.019 127.970 122.820 0.219 0.000 2.331 45 A HA 0.729 5.049 4.320 -0.001 0.000 0.283 45 A C -0.842 176.883 177.584 0.236 0.000 1.142 45 A CA -0.416 51.728 52.037 0.179 0.000 0.812 45 A CB 0.767 19.851 19.000 0.139 0.000 1.074 45 A HN 0.541 nan 8.150 nan 0.000 0.497 46 V N 2.578 122.629 119.914 0.227 0.000 2.569 46 V HA 0.505 4.624 4.120 -0.001 0.000 0.301 46 V C 0.267 176.492 176.094 0.219 0.000 1.044 46 V CA -0.338 62.125 62.300 0.272 0.000 0.874 46 V CB 1.679 33.696 31.823 0.324 0.000 1.002 46 V HN 1.118 nan 8.190 nan 0.000 0.424 47 S N 3.657 119.477 115.700 0.200 0.000 2.617 47 S HA 0.685 5.154 4.470 -0.001 0.000 0.283 47 S C 1.183 175.857 174.600 0.123 0.000 1.189 47 S CA 0.107 58.397 58.200 0.149 0.000 1.036 47 S CB 1.981 65.256 63.200 0.126 0.000 1.014 47 S HN 1.224 nan 8.310 nan 0.000 0.522 48 A N 1.220 124.093 122.820 0.087 0.000 2.121 48 A HA 0.042 4.362 4.320 -0.001 0.000 0.218 48 A C 1.780 179.396 177.584 0.054 0.000 1.154 48 A CA 0.783 52.848 52.037 0.046 0.000 0.679 48 A CB -0.576 18.443 19.000 0.033 0.000 0.795 48 A HN 0.834 nan 8.150 nan 0.000 0.458 49 E N -1.138 119.105 120.200 0.071 0.000 2.511 49 E HA 0.118 4.468 4.350 -0.001 0.000 0.196 49 E C 1.387 178.038 176.600 0.084 0.000 1.066 49 E CA 0.739 57.178 56.400 0.066 0.000 0.871 49 E CB -0.095 29.640 29.700 0.057 0.000 0.863 49 E HN 0.773 nan 8.360 nan 0.000 0.520 50 G N 1.140 110.013 108.800 0.122 0.000 2.213 50 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.226 50 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.226 50 G C 0.127 175.159 174.900 0.220 0.000 0.992 50 G CA 0.050 45.249 45.100 0.166 0.000 0.632 50 G HN 0.264 nan 8.290 nan 0.000 0.511 51 D N 0.490 120.984 120.400 0.158 0.000 2.304 51 D HA 0.613 5.253 4.640 -0.001 0.000 0.247 51 D C 0.010 176.446 176.300 0.228 0.000 1.089 51 D CA 0.285 54.334 54.000 0.081 0.000 0.910 51 D CB 0.758 41.583 40.800 0.040 0.000 1.199 51 D HN 0.562 nan 8.370 nan 0.000 0.426 52 Y N -0.648 119.688 120.300 0.061 0.000 2.558 52 Y HA 0.652 5.202 4.550 -0.001 0.000 0.333 52 Y C -1.087 174.874 175.900 0.101 0.000 1.125 52 Y CA -1.280 56.881 58.100 0.102 0.000 1.039 52 Y CB 1.098 39.642 38.460 0.140 0.000 1.331 52 Y HN 0.160 nan 8.280 nan 0.000 0.456 53 R N 1.834 122.528 120.500 0.323 0.000 2.698 53 R HA 0.662 5.001 4.340 -0.001 0.000 0.275 53 R C -2.499 174.046 176.300 0.408 0.000 1.001 53 R CA -0.783 55.473 56.100 0.261 0.000 0.896 53 R CB 1.806 32.174 30.300 0.114 0.000 1.218 53 R HN 0.714 nan 8.270 nan 0.000 0.462 54 F N 4.560 124.631 119.950 0.201 0.000 2.403 54 F HA 0.475 5.001 4.527 -0.001 0.000 0.355 54 F C -1.486 174.275 175.800 -0.065 0.000 1.119 54 F CA -1.466 56.592 58.000 0.095 0.000 1.007 54 F CB 0.976 40.045 39.000 0.116 0.000 1.194 54 F HN 0.386 nan 8.300 nan 0.000 0.443 55 L N 6.520 127.506 121.223 -0.396 0.000 2.265 55 L HA 0.811 5.150 4.340 -0.001 0.000 0.288 55 L C -0.884 175.547 176.870 -0.733 0.000 1.058 55 L CA -0.026 54.535 54.840 -0.465 0.000 0.809 55 L CB 0.367 42.256 42.059 -0.283 0.000 1.179 55 L HN 0.709 nan 8.230 nan 0.000 0.429 56 A N 6.658 129.139 122.820 -0.564 0.000 2.539 56 A HA 0.881 5.201 4.320 -0.001 0.000 0.296 56 A C -2.921 174.659 177.584 -0.007 0.000 1.073 56 A CA -1.417 50.416 52.037 -0.340 0.000 0.700 56 A CB 1.517 20.193 19.000 -0.541 0.000 1.296 56 A HN 0.549 nan 8.150 nan 0.000 0.405 57 P HA 0.059 nan 4.420 nan 0.000 0.268 57 P C 0.997 178.145 177.300 -0.253 0.000 1.205 57 P CA 0.508 63.149 63.100 -0.765 0.000 0.771 57 P CB 1.028 32.369 31.700 -0.599 0.000 0.858 58 S N 3.225 118.682 115.700 -0.406 0.000 2.461 58 S HA -0.200 4.270 4.470 -0.001 0.000 0.246 58 S C 1.707 176.119 174.600 -0.312 0.000 1.007 58 S CA 1.245 59.270 58.200 -0.292 0.000 0.976 58 S CB -1.344 61.684 63.200 -0.286 0.000 0.763 58 S HN 0.526 nan 8.310 nan 0.000 0.508 59 L N -2.285 118.737 121.223 -0.336 0.000 2.376 59 L HA 0.140 4.479 4.340 -0.001 0.000 0.219 59 L C 1.491 178.092 176.870 -0.448 0.000 1.133 59 L CA 0.928 55.522 54.840 -0.409 0.000 0.816 59 L CB -1.023 40.730 42.059 -0.511 0.000 0.933 59 L HN 0.192 nan 8.230 nan 0.000 0.449 60 Y N 0.227 120.487 120.300 -0.068 0.000 2.485 60 Y HA 0.092 4.642 4.550 -0.001 0.000 0.260 60 Y C 2.219 178.133 175.900 0.023 0.000 1.173 60 Y CA -0.347 57.773 58.100 0.034 0.000 1.252 60 Y CB -0.121 38.424 38.460 0.141 0.000 1.123 60 Y HN 0.194 nan 8.280 nan 0.000 0.524 61 E N 1.166 121.261 120.200 -0.175 0.000 2.068 61 E HA -0.330 4.020 4.350 -0.001 0.000 0.207 61 E C 1.471 178.008 176.600 -0.105 0.000 1.032 61 E CA 2.404 58.491 56.400 -0.522 0.000 0.839 61 E CB -0.035 29.229 29.700 -0.726 0.000 0.758 61 E HN 0.397 nan 8.360 nan 0.000 0.457 62 N N -0.860 117.808 118.700 -0.053 0.000 2.270 62 N HA -0.082 4.658 4.740 -0.001 0.000 0.181 62 N C 1.530 177.096 175.510 0.094 0.000 1.016 62 N CA 1.022 54.084 53.050 0.019 0.000 0.870 62 N CB 0.136 38.620 38.487 -0.006 0.000 0.979 62 N HN 0.031 nan 8.380 nan 0.000 0.431 63 V N 0.536 120.531 119.914 0.135 0.000 2.913 63 V HA -0.098 4.021 4.120 -0.001 0.000 0.260 63 V C 1.743 177.957 176.094 0.199 0.000 1.098 63 V CA 1.186 63.587 62.300 0.168 0.000 1.121 63 V CB -0.545 31.410 31.823 0.220 0.000 0.714 63 V HN 0.332 nan 8.190 nan 0.000 0.487 64 V N -2.116 117.961 119.914 0.272 0.000 3.633 64 V HA 0.192 4.312 4.120 -0.001 0.000 0.283 64 V C 1.206 177.482 176.094 0.305 0.000 1.305 64 V CA -0.315 62.177 62.300 0.320 0.000 1.153 64 V CB -1.097 31.038 31.823 0.520 0.000 0.950 64 V HN 0.572 nan 8.190 nan 0.000 0.432 65 N N 3.247 122.083 118.700 0.227 0.000 1.111 65 N HA -0.345 4.394 4.740 -0.001 0.000 0.131 65 N C 0.643 176.282 175.510 0.213 0.000 0.608 65 N CA 2.490 55.652 53.050 0.185 0.000 0.899 65 N CB -1.410 37.165 38.487 0.147 0.000 1.303 65 N HN 0.733 nan 8.380 nan 0.000 0.543 66 N N 0.906 119.718 118.700 0.186 0.000 2.313 66 N HA 0.091 4.831 4.740 -0.001 0.000 0.207 66 N C -0.138 175.472 175.510 0.167 0.000 1.141 66 N CA -0.056 53.086 53.050 0.153 0.000 0.830 66 N CB -0.301 38.241 38.487 0.092 0.000 1.008 66 N HN 0.319 nan 8.380 nan 0.000 0.481 67 F N 2.879 122.910 119.950 0.134 0.000 2.456 67 F HA 0.250 4.777 4.527 -0.001 0.000 0.358 67 F C -1.761 174.129 175.800 0.149 0.000 1.095 67 F CA -2.150 55.934 58.000 0.140 0.000 1.216 67 F CB 0.726 39.803 39.000 0.127 0.000 1.125 67 F HN -0.118 nan 8.300 nan 0.000 0.549 68 P HA 0.125 nan 4.420 nan 0.000 0.254 68 P C -1.234 176.182 177.300 0.193 0.000 1.186 68 P CA 0.413 63.480 63.100 -0.055 0.000 0.868 68 P CB 0.094 31.631 31.700 -0.271 0.000 0.856 69 A N 3.010 125.889 122.820 0.098 0.000 2.469 69 A HA 0.791 5.111 4.320 -0.001 0.000 0.299 69 A C -0.554 176.825 177.584 -0.341 0.000 1.098 69 A CA -0.434 51.528 52.037 -0.125 0.000 0.737 69 A CB 1.462 20.256 19.000 -0.343 0.000 1.312 69 A HN 0.285 nan 8.150 nan 0.000 0.414 70 T N 1.528 115.791 114.554 -0.485 0.000 2.840 70 T HA 0.611 4.960 4.350 -0.001 0.000 0.287 70 T C -1.139 173.257 174.700 -0.506 0.000 0.991 70 T CA 0.137 62.039 62.100 -0.330 0.000 0.964 70 T CB 0.080 68.859 68.868 -0.149 0.000 0.954 70 T HN 0.348 nan 8.240 nan 0.000 0.438 71 F N 3.105 123.031 119.950 -0.040 0.000 2.470 71 F HA 0.742 5.268 4.527 -0.001 0.000 0.329 71 F C 0.124 175.833 175.800 -0.152 0.000 1.072 71 F CA -1.095 56.834 58.000 -0.119 0.000 0.989 71 F CB 1.308 40.196 39.000 -0.186 0.000 1.193 71 F HN 0.535 nan 8.300 nan 0.000 0.481 72 W N 1.188 122.378 121.300 -0.183 0.000 2.864 72 W HA 0.542 5.201 4.660 -0.001 0.000 0.343 72 W C -1.544 174.753 176.519 -0.370 0.000 1.109 72 W CA -0.821 56.349 57.345 -0.291 0.000 1.192 72 W CB 0.531 29.880 29.460 -0.185 0.000 1.426 72 W HN 0.463 nan 8.180 nan 0.000 0.529 73 H N 1.441 120.564 119.070 0.088 0.000 2.492 73 H HA 0.160 4.715 4.556 -0.001 0.000 0.345 73 H C -0.200 175.138 175.328 0.017 0.000 1.136 73 H CA -0.663 55.330 56.048 -0.091 0.000 1.202 73 H CB 1.475 31.228 29.762 -0.015 0.000 1.524 73 H HN 0.281 nan 8.280 nan 0.000 0.506 74 D N 1.080 121.472 120.400 -0.014 0.000 2.531 74 D HA 0.086 4.725 4.640 -0.001 0.000 0.239 74 D C 1.325 177.731 176.300 0.177 0.000 1.144 74 D CA 1.699 55.758 54.000 0.097 0.000 0.869 74 D CB 0.984 41.791 40.800 0.010 0.000 1.160 74 D HN 0.967 nan 8.370 nan 0.000 0.484 75 G N 2.678 111.618 108.800 0.233 0.000 2.255 75 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.196 75 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.196 75 G C 0.276 175.280 174.900 0.174 0.000 0.998 75 G CA -0.350 44.849 45.100 0.165 0.000 0.656 75 G HN 0.515 nan 8.290 nan 0.000 0.490 76 E N 0.041 120.391 120.200 0.251 0.000 2.284 76 E HA 0.461 4.810 4.350 -0.001 0.000 0.255 76 E C -0.660 175.992 176.600 0.087 0.000 1.052 76 E CA -0.987 55.523 56.400 0.184 0.000 0.904 76 E CB 0.844 30.689 29.700 0.241 0.000 1.217 76 E HN 0.059 nan 8.360 nan 0.000 0.438 77 N N 2.090 120.790 118.700 -0.000 0.000 2.699 77 N HA 0.116 4.855 4.740 -0.001 0.000 0.232 77 N C -1.902 173.449 175.510 -0.264 0.000 1.027 77 N CA -2.112 50.888 53.050 -0.083 0.000 0.920 77 N CB 0.885 39.368 38.487 -0.006 0.000 1.148 77 N HN 0.226 nan 8.380 nan 0.000 0.509 78 P HA -0.129 nan 4.420 nan 0.000 0.225 78 P C 0.693 177.526 177.300 -0.779 0.000 1.148 78 P CA 1.011 63.472 63.100 -1.064 0.000 0.779 78 P CB 0.159 30.494 31.700 -2.276 0.000 0.780 79 Y N 0.867 120.920 120.300 -0.413 0.000 2.263 79 Y HA -0.001 4.548 4.550 -0.001 0.000 0.292 79 Y C 2.920 178.721 175.900 -0.165 0.000 1.130 79 Y CA 1.204 59.149 58.100 -0.259 0.000 1.179 79 Y CB -1.357 36.990 38.460 -0.188 0.000 0.998 79 Y HN -0.029 nan 8.280 nan 0.000 0.532 80 A N 0.518 123.325 122.820 -0.021 0.000 1.902 80 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 80 A C 2.113 179.669 177.584 -0.045 0.000 1.181 80 A CA 1.760 53.789 52.037 -0.014 0.000 0.623 80 A CB -0.444 18.550 19.000 -0.010 0.000 0.818 80 A HN 0.408 nan 8.150 nan 0.000 0.443 81 K N -0.875 119.459 120.400 -0.110 0.000 2.288 81 K HA 0.010 4.329 4.320 -0.001 0.000 0.201 81 K C 1.765 178.300 176.600 -0.108 0.000 1.048 81 K CA 0.988 57.215 56.287 -0.101 0.000 0.956 81 K CB -0.242 32.186 32.500 -0.121 0.000 0.746 81 K HN 0.412 nan 8.250 nan 0.000 0.461 82 L N 1.627 122.759 121.223 -0.152 0.000 2.109 82 L HA -0.056 4.284 4.340 -0.001 0.000 0.207 82 L C 2.431 179.292 176.870 -0.014 0.000 1.086 82 L CA 1.354 56.126 54.840 -0.114 0.000 0.760 82 L CB -0.314 41.644 42.059 -0.168 0.000 0.910 82 L HN 0.008 nan 8.230 nan 0.000 0.437 83 R N -0.135 120.371 120.500 0.011 0.000 2.080 83 R HA -0.206 4.133 4.340 -0.001 0.000 0.236 83 R C 2.090 178.415 176.300 0.042 0.000 1.137 83 R CA 2.113 58.245 56.100 0.054 0.000 0.943 83 R CB -0.341 29.990 30.300 0.052 0.000 0.846 83 R HN 0.526 nan 8.270 nan 0.000 0.431 84 E N 0.270 120.480 120.200 0.017 0.000 2.085 84 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 84 E C 2.102 178.715 176.600 0.021 0.000 0.994 84 E CA 1.708 58.118 56.400 0.016 0.000 0.801 84 E CB -0.188 29.515 29.700 0.005 0.000 0.743 84 E HN 0.470 nan 8.360 nan 0.000 0.453 85 I N 1.028 121.607 120.570 0.014 0.000 2.226 85 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 85 I C 2.322 178.470 176.117 0.052 0.000 1.100 85 I CA 0.985 62.298 61.300 0.022 0.000 1.374 85 I CB -0.240 37.764 38.000 0.007 0.000 1.057 85 I HN 0.115 nan 8.210 nan 0.000 0.413 86 L N 0.084 121.349 121.223 0.071 0.000 2.201 86 L HA -0.153 4.186 4.340 -0.001 0.000 0.212 86 L C 2.496 179.424 176.870 0.097 0.000 1.105 86 L CA 1.063 55.969 54.840 0.110 0.000 0.775 86 L CB -0.616 41.544 42.059 0.167 0.000 0.913 86 L HN 0.310 nan 8.230 nan 0.000 0.440 87 E N 0.854 121.096 120.200 0.070 0.000 2.017 87 E HA -0.251 4.099 4.350 -0.001 0.000 0.193 87 E C 1.992 178.618 176.600 0.044 0.000 0.997 87 E CA 1.874 58.305 56.400 0.053 0.000 0.804 87 E CB 0.049 29.771 29.700 0.037 0.000 0.757 87 E HN 0.661 nan 8.360 nan 0.000 0.448 88 E N 0.341 120.563 120.200 0.037 0.000 2.268 88 E HA -0.137 4.213 4.350 -0.001 0.000 0.195 88 E C 1.958 178.578 176.600 0.034 0.000 0.995 88 E CA 0.701 57.118 56.400 0.028 0.000 0.836 88 E CB -0.210 29.500 29.700 0.017 0.000 0.763 88 E HN 0.240 nan 8.360 nan 0.000 0.491 89 L N 0.340 121.594 121.223 0.051 0.000 2.558 89 L HA 0.246 4.586 4.340 -0.001 0.000 0.225 89 L C 1.211 178.124 176.870 0.071 0.000 1.128 89 L CA 0.304 55.182 54.840 0.063 0.000 0.868 89 L CB -0.028 42.083 42.059 0.086 0.000 1.006 89 L HN 0.412 nan 8.230 nan 0.000 0.454 90 G N 1.945 110.786 108.800 0.068 0.000 2.225 90 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.264 90 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.264 90 G C 0.363 175.319 174.900 0.094 0.000 1.060 90 G CA 0.415 45.556 45.100 0.068 0.000 0.833 90 G HN 0.541 nan 8.290 nan 0.000 0.498 91 I N -2.455 118.192 120.570 0.129 0.000 2.944 91 I HA 0.460 4.629 4.170 -0.001 0.000 0.334 91 I C 0.919 177.213 176.117 0.296 0.000 1.420 91 I CA -0.110 61.307 61.300 0.195 0.000 0.856 91 I CB 0.649 38.768 38.000 0.199 0.000 2.091 91 I HN 0.143 nan 8.210 nan 0.000 0.571 92 S N 1.379 117.197 115.700 0.197 0.000 2.614 92 S HA 0.293 4.763 4.470 -0.001 0.000 0.230 92 S C 0.288 174.827 174.600 -0.103 0.000 0.952 92 S CA -0.280 58.028 58.200 0.180 0.000 0.949 92 S CB -0.333 62.912 63.200 0.075 0.000 0.786 92 S HN 0.794 nan 8.310 nan 0.000 0.478 93 K N -1.626 118.757 120.400 -0.029 0.000 2.639 93 K HA 0.600 4.919 4.320 -0.001 0.000 0.279 93 K C -0.300 176.323 176.600 0.039 0.000 0.976 93 K CA -0.582 55.521 56.287 -0.307 0.000 0.861 93 K CB 0.637 32.966 32.500 -0.285 0.000 1.436 93 K HN 0.597 nan 8.250 nan 0.000 0.400 94 G N 0.847 109.677 108.800 0.050 0.000 2.343 94 G HA2 0.028 3.988 3.960 -0.001 0.000 0.562 94 G HA3 0.028 3.988 3.960 -0.001 0.000 0.562 94 G C -1.672 173.344 174.900 0.192 0.000 1.269 94 G CA -1.130 44.038 45.100 0.113 0.000 1.011 94 G HN 0.580 nan 8.290 nan 0.000 0.498 95 R N 0.213 120.805 120.500 0.153 0.000 2.242 95 R HA 0.452 4.791 4.340 -0.001 0.000 0.334 95 R C -0.219 176.282 176.300 0.334 0.000 1.071 95 R CA -0.201 56.026 56.100 0.210 0.000 0.922 95 R CB 0.491 30.872 30.300 0.134 0.000 1.023 95 R HN 0.405 nan 8.270 nan 0.000 0.458 96 I N 4.447 125.187 120.570 0.284 0.000 2.530 96 I HA 0.363 4.532 4.170 -0.001 0.000 0.297 96 I C 0.489 176.725 176.117 0.199 0.000 1.011 96 I CA -1.240 60.200 61.300 0.233 0.000 1.107 96 I CB 1.674 39.748 38.000 0.123 0.000 1.285 96 I HN 0.394 nan 8.210 nan 0.000 0.436 97 L N 5.530 126.781 121.223 0.046 0.000 2.350 97 L HA 0.466 4.806 4.340 -0.001 0.000 0.275 97 L C -0.404 176.483 176.870 0.029 0.000 1.099 97 L CA -0.460 54.345 54.840 -0.057 0.000 0.808 97 L CB 1.142 43.101 42.059 -0.167 0.000 1.149 97 L HN 0.294 nan 8.230 nan 0.000 0.442 98 I N 2.187 122.760 120.570 0.004 0.000 2.465 98 I HA 0.186 4.355 4.170 -0.001 0.000 0.291 98 I C 0.053 176.144 176.117 -0.043 0.000 1.014 98 I CA -0.807 60.469 61.300 -0.041 0.000 1.093 98 I CB 1.713 39.631 38.000 -0.136 0.000 1.267 98 I HN 0.532 nan 8.210 nan 0.000 0.431 99 E N 4.383 124.562 120.200 -0.036 0.000 2.585 99 E HA -0.085 4.265 4.350 -0.001 0.000 0.252 99 E C 0.447 177.012 176.600 -0.059 0.000 0.981 99 E CA 0.510 56.884 56.400 -0.042 0.000 0.943 99 E CB 0.476 30.157 29.700 -0.031 0.000 0.923 99 E HN 0.449 nan 8.360 nan 0.000 0.486 100 D N 2.407 122.776 120.400 -0.052 0.000 2.133 100 D HA -0.223 4.416 4.640 -0.001 0.000 0.192 100 D C 1.293 177.550 176.300 -0.071 0.000 1.001 100 D CA 2.442 56.411 54.000 -0.052 0.000 0.844 100 D CB -0.204 40.574 40.800 -0.036 0.000 0.944 100 D HN 0.706 nan 8.370 nan 0.000 0.447 101 T N -2.165 112.342 114.554 -0.079 0.000 3.194 101 T HA 0.067 4.416 4.350 -0.001 0.000 0.251 101 T C 0.744 175.348 174.700 -0.159 0.000 1.132 101 T CA -0.324 61.713 62.100 -0.104 0.000 1.028 101 T CB -0.405 68.407 68.868 -0.094 0.000 0.976 101 T HN 0.060 nan 8.240 nan 0.000 0.535 102 M N 2.272 121.779 119.600 -0.156 0.000 2.245 102 M HA 0.234 4.713 4.480 -0.001 0.000 0.344 102 M C 0.056 176.173 176.300 -0.306 0.000 1.170 102 M CA -0.423 54.740 55.300 -0.229 0.000 1.135 102 M CB 0.572 33.112 32.600 -0.099 0.000 1.574 102 M HN 0.107 nan 8.290 nan 0.000 0.452 103 R N 3.082 123.244 120.500 -0.563 0.000 2.570 103 R HA 0.090 4.430 4.340 -0.001 0.000 0.277 103 R C 1.137 177.286 176.300 -0.252 0.000 1.039 103 R CA 0.316 56.120 56.100 -0.494 0.000 1.065 103 R CB 0.309 30.109 30.300 -0.833 0.000 0.964 103 R HN 0.926 nan 8.270 nan 0.000 0.428 104 A N 3.141 125.868 122.820 -0.154 0.000 1.940 104 A HA -0.239 4.081 4.320 -0.001 0.000 0.219 104 A C 1.611 179.188 177.584 -0.011 0.000 1.176 104 A CA 1.923 53.914 52.037 -0.076 0.000 0.631 104 A CB -0.407 18.557 19.000 -0.060 0.000 0.814 104 A HN 0.929 nan 8.150 nan 0.000 0.446 105 D N -1.316 119.094 120.400 0.016 0.000 2.144 105 D HA -0.214 4.426 4.640 -0.001 0.000 0.199 105 D C 1.589 178.040 176.300 0.251 0.000 0.984 105 D CA 1.065 55.128 54.000 0.105 0.000 0.834 105 D CB -0.695 40.183 40.800 0.129 0.000 0.955 105 D HN 0.559 nan 8.370 nan 0.000 0.465 106 W N 1.161 122.490 121.300 0.049 0.000 2.355 106 W HA 0.111 4.770 4.660 -0.001 0.000 0.309 106 W C 2.554 179.109 176.519 0.060 0.000 1.206 106 W CA -0.108 57.324 57.345 0.145 0.000 1.284 106 W CB -1.222 28.292 29.460 0.089 0.000 1.145 106 W HN 0.015 nan 8.180 nan 0.000 0.502 107 L N -0.047 121.286 121.223 0.184 0.000 2.046 107 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 107 L C 2.091 178.949 176.870 -0.020 0.000 1.077 107 L CA 1.641 56.462 54.840 -0.031 0.000 0.747 107 L CB -0.616 41.338 42.059 -0.174 0.000 0.896 107 L HN -0.060 nan 8.230 nan 0.000 0.432 108 I N -0.531 120.046 120.570 0.011 0.000 2.286 108 I HA -0.220 3.949 4.170 -0.001 0.000 0.248 108 I C 2.498 178.599 176.117 -0.027 0.000 1.115 108 I CA 1.274 62.577 61.300 0.005 0.000 1.392 108 I CB -0.647 37.350 38.000 -0.005 0.000 1.065 108 I HN 0.322 nan 8.210 nan 0.000 0.418 109 G N 0.844 109.578 108.800 -0.110 0.000 2.403 109 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.216 109 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.216 109 G C 1.691 176.550 174.900 -0.069 0.000 1.154 109 G CA 0.344 45.222 45.100 -0.370 0.000 0.784 109 G HN 0.294 nan 8.290 nan 0.000 0.538 110 I N 0.500 121.144 120.570 0.124 0.000 2.286 110 I HA -0.180 3.990 4.170 -0.001 0.000 0.248 110 I C 2.818 179.106 176.117 0.285 0.000 1.115 110 I CA 0.925 62.345 61.300 0.200 0.000 1.392 110 I CB -0.122 37.938 38.000 0.100 0.000 1.065 110 I HN 0.166 nan 8.210 nan 0.000 0.418 111 M N -0.009 119.748 119.600 0.262 0.000 2.346 111 M HA -0.212 4.268 4.480 -0.001 0.000 0.263 111 M C 1.674 178.138 176.300 0.274 0.000 1.064 111 M CA 1.625 57.158 55.300 0.388 0.000 1.083 111 M CB -0.222 32.554 32.600 0.293 0.000 1.399 111 M HN 0.094 nan 8.290 nan 0.000 0.435 112 K N 0.060 120.558 120.400 0.164 0.000 2.444 112 K HA 0.126 4.446 4.320 -0.001 0.000 0.193 112 K C 1.012 177.681 176.600 0.114 0.000 1.024 112 K CA 0.273 56.617 56.287 0.094 0.000 1.077 112 K CB 0.224 32.733 32.500 0.016 0.000 0.833 112 K HN 0.371 nan 8.250 nan 0.000 0.517 113 L N -0.079 121.272 121.223 0.213 0.000 2.667 113 L HA 0.270 4.610 4.340 -0.001 0.000 0.232 113 L C 0.632 177.599 176.870 0.162 0.000 1.138 113 L CA -0.505 54.458 54.840 0.206 0.000 0.921 113 L CB 0.480 42.698 42.059 0.264 0.000 1.180 113 L HN 0.156 nan 8.230 nan 0.000 0.487 114 G N -0.181 108.639 108.800 0.033 0.000 2.336 114 G HA2 0.119 4.078 3.960 -0.001 0.000 0.300 114 G HA3 0.119 4.078 3.960 -0.001 0.000 0.300 114 G C -1.872 172.634 174.900 -0.658 0.000 1.375 114 G CA -0.905 43.963 45.100 -0.387 0.000 0.885 114 G HN -0.192 nan 8.290 nan 0.000 0.599 115 K N 0.163 120.140 120.400 -0.705 0.000 2.262 115 K HA 0.758 5.078 4.320 -0.001 0.000 0.282 115 K C -0.969 175.202 176.600 -0.715 0.000 1.066 115 K CA -0.184 55.802 56.287 -0.501 0.000 0.901 115 K CB 0.047 32.381 32.500 -0.278 0.000 1.089 115 K HN 0.313 nan 8.250 nan 0.000 0.476 116 F N 0.023 119.842 119.950 -0.218 0.000 2.664 116 F HA 0.520 5.046 4.527 -0.001 0.000 0.329 116 F C 0.197 175.653 175.800 -0.574 0.000 1.090 116 F CA -1.013 56.736 58.000 -0.418 0.000 0.978 116 F CB 2.063 40.657 39.000 -0.676 0.000 1.378 116 F HN 0.314 nan 8.300 nan 0.000 0.495 117 T N -0.874 113.490 114.554 -0.317 0.000 2.881 117 T HA 0.706 5.056 4.350 -0.001 0.000 0.291 117 T C -1.120 173.427 174.700 -0.255 0.000 0.990 117 T CA -0.613 61.336 62.100 -0.252 0.000 0.976 117 T CB 0.603 69.438 68.868 -0.055 0.000 0.970 117 T HN 0.304 nan 8.240 nan 0.000 0.438 118 F N 0.950 120.988 119.950 0.146 0.000 2.483 118 F HA 0.725 5.252 4.527 -0.001 0.000 0.329 118 F C 0.685 176.549 175.800 0.108 0.000 1.064 118 F CA -1.041 57.024 58.000 0.108 0.000 0.986 118 F CB 1.865 40.899 39.000 0.056 0.000 1.218 118 F HN 0.450 nan 8.300 nan 0.000 0.484 119 Q N 1.786 121.761 119.800 0.291 0.000 2.353 119 Q HA 0.288 4.628 4.340 -0.001 0.000 0.275 119 Q C -2.809 173.227 176.000 0.060 0.000 1.029 119 Q CA -2.247 53.656 55.803 0.167 0.000 0.848 119 Q CB 3.195 32.054 28.738 0.201 0.000 1.390 119 Q HN 0.196 nan 8.270 nan 0.000 0.401 120 P HA -0.056 nan 4.420 nan 0.000 0.267 120 P C 0.596 177.877 177.300 -0.033 0.000 1.209 120 P CA 0.008 63.107 63.100 -0.001 0.000 0.763 120 P CB 0.778 32.482 31.700 0.007 0.000 0.816 121 L N 4.753 125.954 121.223 -0.036 0.000 2.089 121 L HA -0.277 4.062 4.340 -0.001 0.000 0.213 121 L C 2.471 179.337 176.870 -0.006 0.000 1.079 121 L CA 2.796 57.620 54.840 -0.026 0.000 0.758 121 L CB -1.359 40.690 42.059 -0.017 0.000 0.891 121 L HN 0.476 nan 8.230 nan 0.000 0.433 122 S N -1.243 114.451 115.700 -0.009 0.000 2.400 122 S HA -0.250 4.220 4.470 -0.001 0.000 0.232 122 S C 2.139 176.752 174.600 0.022 0.000 1.025 122 S CA 1.396 59.597 58.200 0.003 0.000 0.993 122 S CB -1.379 61.825 63.200 0.006 0.000 0.808 122 S HN 0.737 nan 8.310 nan 0.000 0.478 123 S N 1.387 117.098 115.700 0.019 0.000 2.419 123 S HA -0.027 4.442 4.470 -0.001 0.000 0.235 123 S C 1.723 176.352 174.600 0.048 0.000 1.019 123 S CA 1.143 59.366 58.200 0.038 0.000 0.982 123 S CB -0.571 62.657 63.200 0.046 0.000 0.789 123 S HN 0.614 nan 8.310 nan 0.000 0.490 124 L N -0.912 120.331 121.223 0.034 0.000 2.433 124 L HA 0.392 4.731 4.340 -0.001 0.000 0.200 124 L C 2.167 179.113 176.870 0.126 0.000 1.059 124 L CA 0.378 55.259 54.840 0.069 0.000 0.835 124 L CB -0.228 41.834 42.059 0.005 0.000 1.076 124 L HN 0.278 nan 8.230 nan 0.000 0.481 125 I N 1.111 121.770 120.570 0.147 0.000 2.454 125 I HA -0.279 3.891 4.170 -0.001 0.000 0.254 125 I C 2.430 178.565 176.117 0.031 0.000 1.156 125 I CA 1.692 63.071 61.300 0.133 0.000 1.433 125 I CB -0.506 37.510 38.000 0.027 0.000 1.082 125 I HN 0.355 nan 8.210 nan 0.000 0.432 126 K N 0.137 120.547 120.400 0.016 0.000 2.281 126 K HA -0.209 4.111 4.320 -0.001 0.000 0.203 126 K C 1.604 178.213 176.600 0.015 0.000 1.046 126 K CA 1.807 58.091 56.287 -0.006 0.000 0.938 126 K CB -0.588 31.925 32.500 0.022 0.000 0.737 126 K HN 0.460 nan 8.250 nan 0.000 0.458 127 E N 0.821 121.053 120.200 0.053 0.000 2.208 127 E HA -0.069 4.280 4.350 -0.001 0.000 0.193 127 E C 1.962 178.610 176.600 0.079 0.000 0.988 127 E CA 0.882 57.324 56.400 0.069 0.000 0.828 127 E CB -0.026 29.727 29.700 0.089 0.000 0.763 127 E HN 0.392 nan 8.360 nan 0.000 0.478 128 L N -0.114 121.163 121.223 0.090 0.000 2.130 128 L HA 0.012 4.351 4.340 -0.001 0.000 0.200 128 L C 2.423 179.323 176.870 0.050 0.000 1.075 128 L CA 0.559 55.483 54.840 0.139 0.000 0.768 128 L CB -0.262 41.965 42.059 0.281 0.000 0.933 128 L HN -0.072 nan 8.230 nan 0.000 0.451 129 R N -0.228 120.158 120.500 -0.190 0.000 2.193 129 R HA -0.128 4.212 4.340 -0.001 0.000 0.229 129 R C 2.201 178.447 176.300 -0.090 0.000 1.110 129 R CA 1.114 57.007 56.100 -0.345 0.000 0.988 129 R CB -0.231 29.748 30.300 -0.536 0.000 0.871 129 R HN 0.350 nan 8.270 nan 0.000 0.458 130 M N 0.359 119.942 119.600 -0.028 0.000 2.296 130 M HA -0.063 4.416 4.480 -0.001 0.000 0.265 130 M C -0.090 176.243 176.300 0.054 0.000 1.064 130 M CA 1.138 56.448 55.300 0.017 0.000 1.109 130 M CB 0.472 33.087 32.600 0.026 0.000 1.396 130 M HN -0.074 nan 8.290 nan 0.000 0.430 131 I N 2.048 122.659 120.570 0.067 0.000 2.307 131 I HA 0.200 4.369 4.170 -0.001 0.000 0.287 131 I C -0.403 175.776 176.117 0.104 0.000 1.054 131 I CA -0.381 60.968 61.300 0.082 0.000 1.218 131 I CB 0.533 38.582 38.000 0.082 0.000 1.398 131 I HN -0.088 nan 8.210 nan 0.000 0.475 132 K N 4.450 124.904 120.400 0.091 0.000 2.249 132 K HA 0.192 4.512 4.320 -0.001 0.000 0.280 132 K C 0.027 176.664 176.600 0.062 0.000 1.033 132 K CA -0.386 55.959 56.287 0.097 0.000 0.946 132 K CB 0.641 33.182 32.500 0.069 0.000 1.005 132 K HN 0.549 nan 8.250 nan 0.000 0.469 133 D N 1.079 121.514 120.400 0.058 0.000 2.423 133 D HA 0.115 4.754 4.640 -0.001 0.000 0.255 133 D C 0.664 176.956 176.300 -0.013 0.000 1.174 133 D CA -0.498 53.516 54.000 0.024 0.000 1.008 133 D CB 0.637 41.450 40.800 0.021 0.000 1.101 133 D HN 0.091 nan 8.370 nan 0.000 0.516 134 K N -0.507 119.883 120.400 -0.017 0.000 2.059 134 K HA -0.172 4.147 4.320 -0.001 0.000 0.212 134 K C 1.773 178.343 176.600 -0.051 0.000 1.050 134 K CA 1.551 57.821 56.287 -0.028 0.000 0.927 134 K CB -0.199 32.289 32.500 -0.020 0.000 0.714 134 K HN 0.426 nan 8.250 nan 0.000 0.447 135 E N 0.331 120.496 120.200 -0.059 0.000 2.106 135 E HA -0.152 4.197 4.350 -0.001 0.000 0.192 135 E C 1.944 178.441 176.600 -0.172 0.000 0.984 135 E CA 0.934 57.286 56.400 -0.081 0.000 0.806 135 E CB 0.003 29.668 29.700 -0.058 0.000 0.750 135 E HN 0.456 nan 8.360 nan 0.000 0.458 136 E N 0.321 120.381 120.200 -0.234 0.000 2.077 136 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 136 E C 2.221 178.615 176.600 -0.343 0.000 0.989 136 E CA 1.143 57.233 56.400 -0.515 0.000 0.800 136 E CB 0.007 29.525 29.700 -0.305 0.000 0.746 136 E HN 0.042 nan 8.360 nan 0.000 0.452 137 V N 1.606 121.430 119.914 -0.150 0.000 2.407 137 V HA -0.263 3.857 4.120 -0.001 0.000 0.248 137 V C 2.207 178.257 176.094 -0.074 0.000 1.055 137 V CA 1.663 63.914 62.300 -0.083 0.000 1.049 137 V CB -0.412 31.382 31.823 -0.049 0.000 0.662 137 V HN 0.189 nan 8.190 nan 0.000 0.455 138 K N -0.699 119.654 120.400 -0.078 0.000 2.032 138 K HA -0.179 4.140 4.320 -0.001 0.000 0.209 138 K C 2.261 178.847 176.600 -0.023 0.000 1.048 138 K CA 1.583 57.840 56.287 -0.049 0.000 0.927 138 K CB -0.220 32.256 32.500 -0.041 0.000 0.712 138 K HN 0.299 nan 8.250 nan 0.000 0.441 139 M N 0.094 119.680 119.600 -0.022 0.000 2.086 139 M HA -0.160 4.319 4.480 -0.001 0.000 0.261 139 M C 2.191 178.598 176.300 0.179 0.000 1.067 139 M CA 1.747 57.138 55.300 0.153 0.000 1.116 139 M CB -0.847 31.804 32.600 0.085 0.000 1.348 139 M HN 0.227 nan 8.290 nan 0.000 0.407 140 M N -0.564 119.090 119.600 0.091 0.000 2.229 140 M HA -0.177 4.302 4.480 -0.001 0.000 0.264 140 M C 1.931 178.258 176.300 0.045 0.000 1.063 140 M CA 1.349 56.723 55.300 0.124 0.000 1.114 140 M CB -0.436 32.223 32.600 0.099 0.000 1.387 140 M HN 0.303 nan 8.290 nan 0.000 0.420 141 E N -0.614 119.588 120.200 0.004 0.000 2.072 141 E HA -0.215 4.134 4.350 -0.001 0.000 0.191 141 E C 1.986 178.556 176.600 -0.051 0.000 0.985 141 E CA 0.938 57.321 56.400 -0.029 0.000 0.801 141 E CB -0.131 29.548 29.700 -0.034 0.000 0.750 141 E HN 0.573 nan 8.360 nan 0.000 0.452 142 H N -0.351 118.584 119.070 -0.225 0.000 2.357 142 H HA -0.031 4.525 4.556 -0.001 0.000 0.301 142 H C 2.049 177.194 175.328 -0.304 0.000 1.082 142 H CA 1.104 56.892 56.048 -0.434 0.000 1.342 142 H CB 0.210 29.390 29.762 -0.970 0.000 1.389 142 H HN 0.179 nan 8.280 nan 0.000 0.511 143 A N 0.255 123.032 122.820 -0.072 0.000 1.940 143 A HA -0.174 4.145 4.320 -0.001 0.000 0.219 143 A C 2.645 180.214 177.584 -0.026 0.000 1.176 143 A CA 1.937 53.996 52.037 0.037 0.000 0.631 143 A CB -0.604 18.508 19.000 0.186 0.000 0.814 143 A HN 0.428 nan 8.150 nan 0.000 0.446 144 S N -0.830 114.845 115.700 -0.043 0.000 2.371 144 S HA -0.105 4.365 4.470 -0.001 0.000 0.224 144 S C 2.080 176.629 174.600 -0.085 0.000 1.029 144 S CA 1.335 59.503 58.200 -0.053 0.000 0.978 144 S CB -0.302 62.864 63.200 -0.058 0.000 0.833 144 S HN 0.620 nan 8.310 nan 0.000 0.466 145 R N 1.956 122.373 120.500 -0.139 0.000 2.081 145 R HA 0.098 4.438 4.340 -0.001 0.000 0.235 145 R C 1.853 178.057 176.300 -0.161 0.000 1.131 145 R CA 1.375 57.383 56.100 -0.153 0.000 0.960 145 R CB -1.029 29.155 30.300 -0.194 0.000 0.856 145 R HN 0.444 nan 8.270 nan 0.000 0.436 146 I N 0.374 120.802 120.570 -0.237 0.000 2.286 146 I HA -0.243 3.927 4.170 -0.001 0.000 0.248 146 I C 2.150 178.263 176.117 -0.007 0.000 1.115 146 I CA 1.329 62.533 61.300 -0.159 0.000 1.392 146 I CB -0.381 37.520 38.000 -0.165 0.000 1.065 146 I HN 0.307 nan 8.210 nan 0.000 0.418 147 A N 0.214 123.058 122.820 0.040 0.000 1.969 147 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 147 A C 1.909 179.609 177.584 0.193 0.000 1.169 147 A CA 1.790 53.939 52.037 0.187 0.000 0.635 147 A CB -0.405 18.644 19.000 0.082 0.000 0.810 147 A HN 0.337 nan 8.150 nan 0.000 0.445 148 D N -0.192 120.252 120.400 0.074 0.000 2.123 148 D HA -0.069 4.570 4.640 -0.001 0.000 0.200 148 D C 1.894 178.257 176.300 0.104 0.000 0.976 148 D CA 1.147 55.204 54.000 0.095 0.000 0.831 148 D CB -0.258 40.555 40.800 0.020 0.000 0.974 148 D HN 0.445 nan 8.370 nan 0.000 0.469 149 K N 0.527 120.942 120.400 0.024 0.000 2.063 149 K HA -0.095 4.224 4.320 -0.001 0.000 0.208 149 K C 2.172 178.757 176.600 -0.026 0.000 1.048 149 K CA 0.701 56.978 56.287 -0.016 0.000 0.928 149 K CB -0.155 32.317 32.500 -0.045 0.000 0.713 149 K HN -0.031 nan 8.250 nan 0.000 0.442 150 V N 1.075 120.990 119.914 0.002 0.000 2.392 150 V HA -0.251 3.869 4.120 -0.001 0.000 0.249 150 V C 1.964 177.998 176.094 -0.100 0.000 1.059 150 V CA 1.656 63.902 62.300 -0.090 0.000 1.051 150 V CB -0.525 31.204 31.823 -0.156 0.000 0.658 150 V HN 0.232 nan 8.190 nan 0.000 0.455 151 F N 1.432 121.349 119.950 -0.055 0.000 2.075 151 F HA -0.181 4.345 4.527 -0.001 0.000 0.297 151 F C 2.402 178.102 175.800 -0.166 0.000 1.113 151 F CA 2.117 60.087 58.000 -0.050 0.000 1.218 151 F CB -0.525 38.497 39.000 0.037 0.000 0.984 151 F HN 0.231 nan 8.300 nan 0.000 0.472 152 E N -0.371 119.702 120.200 -0.213 0.000 2.097 152 E HA -0.295 4.055 4.350 -0.001 0.000 0.196 152 E C 2.087 178.441 176.600 -0.410 0.000 1.000 152 E CA 1.590 57.795 56.400 -0.325 0.000 0.804 152 E CB -0.269 29.343 29.700 -0.146 0.000 0.740 152 E HN 0.359 nan 8.360 nan 0.000 0.454 153 E N 0.893 120.860 120.200 -0.389 0.000 2.051 153 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 153 E C 1.874 177.831 176.600 -1.072 0.000 0.991 153 E CA 0.901 56.992 56.400 -0.516 0.000 0.799 153 E CB -0.155 29.334 29.700 -0.351 0.000 0.748 153 E HN 0.244 nan 8.360 nan 0.000 0.449 154 I N 0.259 120.148 120.570 -1.135 0.000 2.264 154 I HA -0.289 3.880 4.170 -0.001 0.000 0.248 154 I C 1.953 177.579 176.117 -0.819 0.000 1.111 154 I CA 0.891 61.416 61.300 -1.292 0.000 1.382 154 I CB -0.253 37.351 38.000 -0.658 0.000 1.060 154 I HN 0.151 nan 8.210 nan 0.000 0.418 155 L N 0.266 121.084 121.223 -0.675 0.000 2.456 155 L HA -0.135 4.205 4.340 -0.001 0.000 0.224 155 L C 2.307 178.998 176.870 -0.298 0.000 1.148 155 L CA 1.417 55.984 54.840 -0.455 0.000 0.825 155 L CB -0.853 40.908 42.059 -0.496 0.000 0.937 155 L HN 0.442 nan 8.230 nan 0.000 0.450 156 T N -5.184 109.166 114.554 -0.339 0.000 3.086 156 T HA 0.021 4.371 4.350 -0.001 0.000 0.250 156 T C 0.252 175.016 174.700 0.107 0.000 1.074 156 T CA -0.552 61.478 62.100 -0.116 0.000 0.988 156 T CB -0.043 68.779 68.868 -0.077 0.000 0.988 156 T HN 0.010 nan 8.240 nan 0.000 0.530 157 W N 2.456 123.715 121.300 -0.069 0.000 2.375 157 W HA 0.559 5.218 4.660 -0.001 0.000 0.336 157 W C -0.154 176.341 176.519 -0.041 0.000 1.160 157 W CA -1.920 55.395 57.345 -0.051 0.000 1.266 157 W CB 0.313 29.744 29.460 -0.050 0.000 1.195 157 W HN 0.107 nan 8.180 nan 0.000 0.599 158 D N 1.802 122.316 120.400 0.190 0.000 2.393 158 D HA 0.154 4.793 4.640 -0.001 0.000 0.232 158 D C 0.622 176.978 176.300 0.093 0.000 1.192 158 D CA -0.083 53.975 54.000 0.097 0.000 0.882 158 D CB 0.684 41.513 40.800 0.049 0.000 1.038 158 D HN 0.001 nan 8.370 nan 0.000 0.499 159 L N 4.254 125.534 121.223 0.095 0.000 2.492 159 L HA 0.123 4.462 4.340 -0.001 0.000 0.223 159 L C 0.504 177.407 176.870 0.055 0.000 1.132 159 L CA 0.178 55.072 54.840 0.088 0.000 0.850 159 L CB -0.677 41.439 42.059 0.095 0.000 0.966 159 L HN 0.560 nan 8.230 nan 0.000 0.454 160 I N 0.524 121.118 120.570 0.040 0.000 2.741 160 I HA 0.175 4.344 4.170 -0.001 0.000 0.288 160 I C 1.689 177.820 176.117 0.022 0.000 1.192 160 I CA 0.855 62.172 61.300 0.028 0.000 1.426 160 I CB -1.050 36.961 38.000 0.019 0.000 1.367 160 I HN 0.450 nan 8.210 nan 0.000 0.563 161 G N 5.248 114.061 108.800 0.022 0.000 2.284 161 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.261 161 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.261 161 G C 0.501 175.411 174.900 0.018 0.000 0.997 161 G CA 0.333 45.444 45.100 0.017 0.000 0.621 161 G HN 0.616 nan 8.290 nan 0.000 0.534 162 M N 1.865 121.479 119.600 0.024 0.000 2.246 162 M HA 0.335 4.815 4.480 -0.001 0.000 0.350 162 M C 0.683 177.004 176.300 0.036 0.000 1.406 162 M CA 0.179 55.493 55.300 0.023 0.000 1.089 162 M CB 0.229 32.848 32.600 0.032 0.000 1.782 162 M HN 0.195 nan 8.290 nan 0.000 0.457 163 K N 3.677 124.095 120.400 0.030 0.000 2.258 163 K HA 0.036 4.355 4.320 -0.001 0.000 0.264 163 K C 0.706 177.341 176.600 0.059 0.000 1.007 163 K CA -0.269 56.043 56.287 0.042 0.000 0.941 163 K CB 0.665 33.185 32.500 0.033 0.000 0.966 163 K HN 0.695 nan 8.250 nan 0.000 0.480 164 E N 1.541 121.790 120.200 0.081 0.000 2.070 164 E HA -0.269 4.080 4.350 -0.001 0.000 0.197 164 E C 2.038 178.690 176.600 0.087 0.000 1.004 164 E CA 1.374 57.838 56.400 0.107 0.000 0.805 164 E CB -0.009 29.785 29.700 0.158 0.000 0.744 164 E HN 0.417 nan 8.360 nan 0.000 0.451 165 R N 1.071 121.611 120.500 0.066 0.000 2.103 165 R HA -0.216 4.123 4.340 -0.001 0.000 0.242 165 R C 1.959 178.277 176.300 0.030 0.000 1.142 165 R CA 1.771 57.896 56.100 0.042 0.000 0.960 165 R CB -0.018 30.299 30.300 0.029 0.000 0.858 165 R HN 0.253 nan 8.270 nan 0.000 0.439 166 E N 0.164 120.379 120.200 0.024 0.000 2.072 166 E HA -0.208 4.141 4.350 -0.001 0.000 0.191 166 E C 1.974 178.577 176.600 0.005 0.000 0.985 166 E CA 1.026 57.427 56.400 0.001 0.000 0.801 166 E CB -0.137 29.556 29.700 -0.010 0.000 0.750 166 E HN 0.199 nan 8.360 nan 0.000 0.452 167 L N 1.209 122.461 121.223 0.048 0.000 2.056 167 L HA -0.064 4.276 4.340 -0.001 0.000 0.207 167 L C 2.251 179.182 176.870 0.101 0.000 1.078 167 L CA 1.902 56.800 54.840 0.097 0.000 0.749 167 L CB -0.723 41.422 42.059 0.143 0.000 0.901 167 L HN 0.028 nan 8.230 nan 0.000 0.433 168 A N -0.453 122.417 122.820 0.084 0.000 1.917 168 A HA -0.249 4.070 4.320 -0.001 0.000 0.219 168 A C 2.264 179.868 177.584 0.034 0.000 1.182 168 A CA 2.135 54.214 52.037 0.070 0.000 0.633 168 A CB -1.127 17.913 19.000 0.067 0.000 0.819 168 A HN 0.499 nan 8.150 nan 0.000 0.448 169 L N -0.173 121.059 121.223 0.015 0.000 2.017 169 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 169 L C 2.220 179.076 176.870 -0.023 0.000 1.073 169 L CA 2.367 57.201 54.840 -0.011 0.000 0.745 169 L CB -0.600 41.444 42.059 -0.024 0.000 0.894 169 L HN 0.370 nan 8.230 nan 0.000 0.432 170 K N -0.591 119.787 120.400 -0.037 0.000 2.097 170 K HA -0.136 4.184 4.320 -0.001 0.000 0.206 170 K C 2.102 178.749 176.600 0.078 0.000 1.049 170 K CA 1.783 58.022 56.287 -0.081 0.000 0.933 170 K CB -0.266 32.048 32.500 -0.311 0.000 0.717 170 K HN 0.389 nan 8.250 nan 0.000 0.442 171 I N 0.966 121.603 120.570 0.111 0.000 2.252 171 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 171 I C 2.661 178.748 176.117 -0.051 0.000 1.102 171 I CA 1.172 62.481 61.300 0.015 0.000 1.385 171 I CB -0.263 37.673 38.000 -0.105 0.000 1.064 171 I HN 0.292 nan 8.210 nan 0.000 0.414 172 E N 1.723 121.903 120.200 -0.034 0.000 2.038 172 E HA -0.248 4.101 4.350 -0.001 0.000 0.195 172 E C 2.361 178.946 176.600 -0.026 0.000 1.000 172 E CA 1.551 57.926 56.400 -0.042 0.000 0.803 172 E CB -0.151 29.531 29.700 -0.031 0.000 0.750 172 E HN 0.434 nan 8.360 nan 0.000 0.448 173 L N 0.359 121.572 121.223 -0.016 0.000 2.046 173 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 173 L C 2.790 179.666 176.870 0.009 0.000 1.077 173 L CA 0.638 55.471 54.840 -0.011 0.000 0.747 173 L CB -0.450 41.593 42.059 -0.027 0.000 0.896 173 L HN 0.291 nan 8.230 nan 0.000 0.432 174 L N 0.018 121.263 121.223 0.037 0.000 2.083 174 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 174 L C 2.290 179.175 176.870 0.026 0.000 1.083 174 L CA 1.669 56.547 54.840 0.063 0.000 0.752 174 L CB -0.300 41.844 42.059 0.142 0.000 0.899 174 L HN 0.099 nan 8.230 nan 0.000 0.433 175 I N -0.928 119.639 120.570 -0.006 0.000 2.315 175 I HA -0.270 3.899 4.170 -0.001 0.000 0.248 175 I C 2.435 178.566 176.117 0.024 0.000 1.117 175 I CA 1.047 62.346 61.300 -0.001 0.000 1.404 175 I CB -0.259 37.724 38.000 -0.029 0.000 1.071 175 I HN 0.235 nan 8.210 nan 0.000 0.419 176 R N 0.283 120.790 120.500 0.011 0.000 2.189 176 R HA -0.152 4.187 4.340 -0.001 0.000 0.218 176 R C 2.107 178.423 176.300 0.027 0.000 1.074 176 R CA 0.877 56.985 56.100 0.014 0.000 0.991 176 R CB -0.148 30.151 30.300 -0.002 0.000 0.883 176 R HN 0.438 nan 8.270 nan 0.000 0.457 177 E N 0.560 120.779 120.200 0.033 0.000 2.028 177 E HA -0.142 4.208 4.350 -0.001 0.000 0.190 177 E C 1.240 177.881 176.600 0.069 0.000 0.984 177 E CA 0.785 57.210 56.400 0.042 0.000 0.800 177 E CB 0.229 29.952 29.700 0.039 0.000 0.758 177 E HN 0.068 nan 8.360 nan 0.000 0.448 178 L N 0.664 121.934 121.223 0.079 0.000 2.478 178 L HA 0.063 4.402 4.340 -0.001 0.000 0.223 178 L C 1.157 178.156 176.870 0.215 0.000 1.140 178 L CA 0.679 55.588 54.840 0.114 0.000 0.842 178 L CB -0.446 41.651 42.059 0.065 0.000 0.953 178 L HN 0.155 nan 8.230 nan 0.000 0.452 179 S N -3.621 112.198 115.700 0.198 0.000 2.973 179 S HA 0.332 4.802 4.470 -0.001 0.000 0.317 179 S C 0.323 174.988 174.600 0.109 0.000 1.196 179 S CA -0.599 57.778 58.200 0.295 0.000 0.894 179 S CB 0.828 64.217 63.200 0.315 0.000 1.292 179 S HN -0.044 nan 8.310 nan 0.000 0.614 180 D N 0.822 121.250 120.400 0.047 0.000 2.347 180 D HA 0.419 5.058 4.640 -0.001 0.000 0.215 180 D C 0.922 177.208 176.300 -0.024 0.000 0.976 180 D CA 1.674 55.639 54.000 -0.060 0.000 0.884 180 D CB 0.095 40.809 40.800 -0.145 0.000 0.915 180 D HN 0.967 nan 8.370 nan 0.000 0.526 181 G N 0.216 109.026 108.800 0.017 0.000 2.361 181 G HA2 0.132 4.091 3.960 -0.001 0.000 0.305 181 G HA3 0.132 4.091 3.960 -0.001 0.000 0.305 181 G C -0.698 174.202 174.900 -0.000 0.000 1.367 181 G CA -0.682 44.418 45.100 0.000 0.000 0.951 181 G HN 0.124 nan 8.290 nan 0.000 0.615 182 I N -0.897 119.655 120.570 -0.030 0.000 2.754 182 I HA 0.557 4.726 4.170 -0.001 0.000 0.285 182 I C 1.397 177.476 176.117 -0.064 0.000 1.166 182 I CA -0.001 61.252 61.300 -0.078 0.000 1.417 182 I CB 1.231 39.158 38.000 -0.121 0.000 1.382 182 I HN 0.847 nan 8.210 nan 0.000 0.588 183 A N 5.059 127.819 122.820 -0.099 0.000 2.021 183 A HA 0.310 4.630 4.320 -0.001 0.000 0.216 183 A C 0.531 178.214 177.584 0.166 0.000 1.163 183 A CA 0.748 52.817 52.037 0.052 0.000 0.676 183 A CB -0.378 18.731 19.000 0.181 0.000 0.818 183 A HN 0.885 nan 8.150 nan 0.000 0.453 184 F N -3.748 116.200 119.950 -0.003 0.000 2.807 184 F HA 0.523 5.049 4.527 -0.001 0.000 0.316 184 F C -1.074 174.737 175.800 0.018 0.000 1.162 184 F CA -1.479 56.511 58.000 -0.016 0.000 0.910 184 F CB 0.424 39.394 39.000 -0.051 0.000 1.314 184 F HN -0.112 nan 8.300 nan 0.000 0.454 185 E N 2.563 122.850 120.200 0.144 0.000 2.351 185 E HA 0.254 4.603 4.350 -0.001 0.000 0.266 185 E C -2.412 174.226 176.600 0.064 0.000 1.031 185 E CA -1.453 54.977 56.400 0.051 0.000 0.911 185 E CB 0.215 29.968 29.700 0.089 0.000 0.986 185 E HN 0.258 nan 8.360 nan 0.000 0.446 186 P HA -0.035 nan 4.420 nan 0.000 0.266 186 P C -0.624 176.773 177.300 0.162 0.000 1.193 186 P CA 0.586 63.718 63.100 0.053 0.000 0.770 186 P CB 0.517 32.239 31.700 0.036 0.000 0.836 187 I N 1.843 122.557 120.570 0.240 0.000 2.465 187 I HA 0.360 4.529 4.170 -0.001 0.000 0.291 187 I C -0.656 175.591 176.117 0.217 0.000 1.014 187 I CA -0.926 60.499 61.300 0.207 0.000 1.093 187 I CB 2.116 40.242 38.000 0.211 0.000 1.267 187 I HN -0.052 nan 8.210 nan 0.000 0.431 188 V N 5.225 125.260 119.914 0.202 0.000 2.482 188 V HA 0.636 4.756 4.120 -0.001 0.000 0.295 188 V C -0.237 176.021 176.094 0.273 0.000 1.026 188 V CA -0.477 61.950 62.300 0.212 0.000 0.856 188 V CB 1.651 33.580 31.823 0.176 0.000 1.001 188 V HN 0.818 nan 8.190 nan 0.000 0.424 189 A N 3.794 126.763 122.820 0.248 0.000 2.311 189 A HA 0.850 5.169 4.320 -0.001 0.000 0.306 189 A C 0.029 177.665 177.584 0.086 0.000 1.189 189 A CA -0.421 51.740 52.037 0.206 0.000 0.791 189 A CB 1.264 20.386 19.000 0.203 0.000 1.172 189 A HN 0.956 nan 8.150 nan 0.000 0.481 190 S N 2.032 117.749 115.700 0.029 0.000 2.549 190 S HA 0.823 5.293 4.470 -0.001 0.000 0.297 190 S C 0.891 175.485 174.600 -0.011 0.000 1.115 190 S CA 0.100 58.318 58.200 0.029 0.000 1.059 190 S CB 1.290 64.520 63.200 0.050 0.000 1.046 190 S HN 2.543 nan 8.310 nan 0.000 0.506 191 G N 2.853 111.657 108.800 0.006 0.000 2.660 191 G HA2 -0.403 3.557 3.960 -0.001 0.000 0.321 191 G HA3 -0.403 3.557 3.960 -0.001 0.000 0.321 191 G C 0.816 175.705 174.900 -0.019 0.000 1.246 191 G CA 0.617 45.714 45.100 -0.005 0.000 1.000 191 G HN 1.104 nan 8.290 nan 0.000 0.550 192 E N 1.814 121.996 120.200 -0.029 0.000 2.427 192 E HA -0.005 4.345 4.350 -0.001 0.000 0.196 192 E C 1.801 178.365 176.600 -0.060 0.000 1.028 192 E CA 1.248 57.630 56.400 -0.030 0.000 0.864 192 E CB -0.602 29.086 29.700 -0.019 0.000 0.813 192 E HN 0.754 nan 8.360 nan 0.000 0.514 193 N N 1.068 119.684 118.700 -0.140 0.000 2.457 193 N HA 0.030 4.769 4.740 -0.001 0.000 0.180 193 N C 1.611 177.004 175.510 -0.195 0.000 1.050 193 N CA 0.591 53.442 53.050 -0.332 0.000 0.906 193 N CB 0.022 38.050 38.487 -0.764 0.000 0.968 193 N HN 0.245 nan 8.380 nan 0.000 0.445 194 A N 0.859 123.650 122.820 -0.048 0.000 2.216 194 A HA 0.114 4.433 4.320 -0.001 0.000 0.214 194 A C 2.172 179.874 177.584 0.196 0.000 1.160 194 A CA 1.013 53.098 52.037 0.081 0.000 0.725 194 A CB -0.303 18.737 19.000 0.066 0.000 0.784 194 A HN 0.334 nan 8.150 nan 0.000 0.472 195 A N -0.118 122.785 122.820 0.137 0.000 2.016 195 A HA 0.001 4.320 4.320 -0.001 0.000 0.217 195 A C 1.115 178.825 177.584 0.211 0.000 1.162 195 A CA 0.657 52.821 52.037 0.211 0.000 0.662 195 A CB -0.379 18.683 19.000 0.104 0.000 0.812 195 A HN 0.635 nan 8.150 nan 0.000 0.450 196 N N 0.287 119.065 118.700 0.130 0.000 2.437 196 N HA 0.238 4.977 4.740 -0.001 0.000 0.243 196 N C -2.162 173.400 175.510 0.086 0.000 1.041 196 N CA -1.713 51.396 53.050 0.098 0.000 0.940 196 N CB 1.208 39.780 38.487 0.143 0.000 1.133 196 N HN -0.085 nan 8.380 nan 0.000 0.506 197 P HA -0.127 nan 4.420 nan 0.000 0.217 197 P C -0.075 177.251 177.300 0.042 0.000 1.148 197 P CA 1.342 64.353 63.100 -0.150 0.000 0.828 197 P CB 0.162 31.684 31.700 -0.295 0.000 0.783 198 H N -3.771 115.289 119.070 -0.017 0.000 2.519 198 H HA 0.115 4.670 4.556 -0.001 0.000 0.289 198 H C 0.311 175.673 175.328 0.056 0.000 1.040 198 H CA -0.493 55.562 56.048 0.010 0.000 1.165 198 H CB -1.375 28.379 29.762 -0.014 0.000 1.462 198 H HN 0.201 nan 8.280 nan 0.000 0.555 199 H N 1.188 120.312 119.070 0.090 0.000 2.972 199 H HA 0.022 4.577 4.556 -0.001 0.000 0.343 199 H C 0.171 175.542 175.328 0.072 0.000 1.054 199 H CA 0.335 56.432 56.048 0.082 0.000 1.412 199 H CB 0.506 30.319 29.762 0.085 0.000 1.385 199 H HN 0.384 nan 8.280 nan 0.000 0.600 200 E N 6.679 126.474 120.200 -0.675 0.000 2.114 200 E HA 0.249 4.598 4.350 -0.001 0.000 0.266 200 E C -2.467 173.758 176.600 -0.625 0.000 0.896 200 E CA -2.538 53.601 56.400 -0.434 0.000 0.750 200 E CB 0.768 30.349 29.700 -0.199 0.000 1.121 200 E HN 0.547 nan 8.360 nan 0.000 0.413 201 P HA -0.112 nan 4.420 nan 0.000 0.255 201 P C -0.235 177.053 177.300 -0.021 0.000 1.151 201 P CA 0.552 63.621 63.100 -0.052 0.000 0.767 201 P CB 0.759 32.483 31.700 0.040 0.000 0.736 202 G N 3.157 112.010 108.800 0.089 0.000 3.122 202 G HA2 0.251 4.210 3.960 -0.001 0.000 0.180 202 G HA3 0.251 4.210 3.960 -0.001 0.000 0.180 202 G C 0.387 175.337 174.900 0.082 0.000 1.279 202 G CA -0.329 44.818 45.100 0.079 0.000 0.987 202 G HN 0.326 nan 8.290 nan 0.000 0.589 203 E N -0.057 120.186 120.200 0.071 0.000 2.479 203 E HA 0.044 4.393 4.350 -0.001 0.000 0.193 203 E C 1.070 177.704 176.600 0.057 0.000 1.049 203 E CA -0.347 56.085 56.400 0.054 0.000 0.870 203 E CB 0.207 29.930 29.700 0.039 0.000 0.944 203 E HN 0.362 nan 8.360 nan 0.000 0.492 204 R N 2.095 122.641 120.500 0.076 0.000 2.502 204 R HA -0.005 4.335 4.340 -0.001 0.000 0.292 204 R C -0.225 176.107 176.300 0.054 0.000 0.998 204 R CA 0.296 56.433 56.100 0.062 0.000 1.056 204 R CB 0.364 30.703 30.300 0.065 0.000 0.939 204 R HN -0.206 nan 8.270 nan 0.000 0.411 205 K N 4.906 125.330 120.400 0.040 0.000 2.276 205 K HA 0.190 4.510 4.320 -0.001 0.000 0.283 205 K C -0.095 176.526 176.600 0.036 0.000 1.044 205 K CA -0.321 55.987 56.287 0.035 0.000 0.944 205 K CB 1.044 33.559 32.500 0.025 0.000 1.012 205 K HN 0.524 nan 8.250 nan 0.000 0.472 206 I N 5.052 125.647 120.570 0.041 0.000 2.556 206 I HA 0.049 4.219 4.170 -0.001 0.000 0.284 206 I C 0.756 176.892 176.117 0.032 0.000 1.114 206 I CA 0.173 61.498 61.300 0.042 0.000 1.418 206 I CB 0.189 38.221 38.000 0.055 0.000 1.394 206 I HN 0.616 nan 8.210 nan 0.000 0.552 207 R N 5.184 125.700 120.500 0.026 0.000 2.855 207 R HA 0.567 4.906 4.340 -0.001 0.000 0.266 207 R C -1.047 175.263 176.300 0.017 0.000 1.034 207 R CA -1.187 54.925 56.100 0.020 0.000 0.944 207 R CB 1.283 31.593 30.300 0.016 0.000 1.219 207 R HN 0.325 nan 8.270 nan 0.000 0.474 208 K N -0.300 120.107 120.400 0.012 0.000 2.380 208 K HA 0.178 4.498 4.320 -0.001 0.000 0.267 208 K C 0.666 177.270 176.600 0.006 0.000 0.990 208 K CA 1.549 57.841 56.287 0.008 0.000 0.946 208 K CB 0.426 32.929 32.500 0.005 0.000 0.937 208 K HN 0.912 nan 8.250 nan 0.000 0.491 209 G N 1.648 110.450 108.800 0.003 0.000 2.176 209 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.253 209 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.253 209 G C -0.422 174.480 174.900 0.003 0.000 0.979 209 G CA 0.070 45.170 45.100 0.001 0.000 0.641 209 G HN 0.620 nan 8.290 nan 0.000 0.530 210 D N 0.075 120.481 120.400 0.009 0.000 2.210 210 D HA 0.608 5.248 4.640 -0.001 0.000 0.249 210 D C 0.357 176.669 176.300 0.021 0.000 1.078 210 D CA -0.320 53.689 54.000 0.015 0.000 0.875 210 D CB 1.569 42.382 40.800 0.022 0.000 1.175 210 D HN 0.341 nan 8.370 nan 0.000 0.440 211 I N 2.460 123.044 120.570 0.023 0.000 2.488 211 I HA 0.416 4.585 4.170 -0.001 0.000 0.299 211 I C -0.816 175.333 176.117 0.054 0.000 0.984 211 I CA -0.568 60.754 61.300 0.036 0.000 1.250 211 I CB 0.719 38.737 38.000 0.030 0.000 1.389 211 I HN 0.243 nan 8.210 nan 0.000 0.488 212 I N 7.905 128.523 120.570 0.079 0.000 2.478 212 I HA 0.357 4.526 4.170 -0.001 0.000 0.287 212 I C -0.648 175.546 176.117 0.128 0.000 1.042 212 I CA -0.511 60.850 61.300 0.101 0.000 1.067 212 I CB 1.842 39.908 38.000 0.109 0.000 1.233 212 I HN 0.387 nan 8.210 nan 0.000 0.431 213 I N 6.822 127.473 120.570 0.135 0.000 2.352 213 I HA 0.285 4.455 4.170 -0.001 0.000 0.290 213 I C -0.482 175.742 176.117 0.180 0.000 1.036 213 I CA -0.390 60.999 61.300 0.147 0.000 1.336 213 I CB 0.905 39.001 38.000 0.160 0.000 1.407 213 I HN 0.335 nan 8.210 nan 0.000 0.497 214 L N 6.534 127.870 121.223 0.188 0.000 2.294 214 L HA 0.413 4.752 4.340 -0.001 0.000 0.283 214 L C -0.693 176.299 176.870 0.204 0.000 1.015 214 L CA -0.374 54.623 54.840 0.261 0.000 0.831 214 L CB 1.170 43.438 42.059 0.349 0.000 1.217 214 L HN 0.495 nan 8.230 nan 0.000 0.420 215 D N 3.983 124.532 120.400 0.249 0.000 2.505 215 D HA 0.472 5.111 4.640 -0.001 0.000 0.250 215 D C -1.241 175.257 176.300 0.330 0.000 1.164 215 D CA -0.121 53.989 54.000 0.183 0.000 0.870 215 D CB 0.988 41.910 40.800 0.203 0.000 1.160 215 D HN 0.322 nan 8.370 nan 0.000 0.549 216 Y N 0.753 121.185 120.300 0.220 0.000 2.725 216 Y HA 0.844 5.393 4.550 -0.001 0.000 0.333 216 Y C -0.597 175.240 175.900 -0.106 0.000 1.242 216 Y CA -1.308 56.715 58.100 -0.127 0.000 1.059 216 Y CB 0.991 39.374 38.460 -0.129 0.000 1.306 216 Y HN 0.383 nan 8.280 nan 0.000 0.454 217 G N -0.192 108.452 108.800 -0.260 0.000 2.698 217 G HA2 0.746 4.706 3.960 -0.001 0.000 0.293 217 G HA3 0.746 4.706 3.960 -0.001 0.000 0.293 217 G C -2.024 172.877 174.900 0.003 0.000 1.437 217 G CA -0.480 44.616 45.100 -0.007 0.000 0.852 217 G HN 1.156 nan 8.290 nan 0.000 0.499 218 A N 0.584 123.459 122.820 0.091 0.000 2.313 218 A HA 0.962 5.281 4.320 -0.001 0.000 0.323 218 A C -0.146 177.515 177.584 0.128 0.000 1.133 218 A CA -0.803 51.293 52.037 0.098 0.000 0.847 218 A CB 1.464 20.538 19.000 0.125 0.000 1.308 218 A HN 0.615 nan 8.150 nan 0.000 0.475 219 R N 0.442 121.028 120.500 0.143 0.000 2.534 219 R HA 0.325 4.665 4.340 -0.001 0.000 0.301 219 R C -1.826 174.631 176.300 0.262 0.000 0.961 219 R CA -0.318 55.875 56.100 0.156 0.000 0.871 219 R CB 1.869 32.203 30.300 0.055 0.000 1.170 219 R HN 0.802 nan 8.270 nan 0.000 0.446 220 W N 5.416 126.784 121.300 0.113 0.000 2.543 220 W HA 0.200 4.859 4.660 -0.001 0.000 0.318 220 W C -0.605 176.025 176.519 0.185 0.000 1.002 220 W CA -0.611 56.825 57.345 0.152 0.000 1.302 220 W CB 0.905 30.489 29.460 0.207 0.000 1.299 220 W HN 0.540 nan 8.180 nan 0.000 0.424 221 K N 3.598 123.848 120.400 -0.250 0.000 3.148 221 K HA -0.226 4.094 4.320 -0.001 0.000 0.267 221 K C 0.842 177.512 176.600 0.117 0.000 0.996 221 K CA 1.565 57.796 56.287 -0.093 0.000 0.737 221 K CB -1.559 30.933 32.500 -0.013 0.000 1.308 221 K HN 1.121 nan 8.250 nan 0.000 0.470 222 G N -1.276 107.504 108.800 -0.034 0.000 2.284 222 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.247 222 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.247 222 G C -0.046 174.720 174.900 -0.224 0.000 1.012 222 G CA 0.474 45.469 45.100 -0.176 0.000 0.618 222 G HN 0.306 nan 8.290 nan 0.000 0.521 223 Y N 1.145 121.524 120.300 0.131 0.000 2.308 223 Y HA 0.572 5.121 4.550 -0.001 0.000 0.329 223 Y C 1.319 177.306 175.900 0.145 0.000 1.111 223 Y CA -0.752 57.437 58.100 0.149 0.000 1.179 223 Y CB 0.925 39.493 38.460 0.181 0.000 1.201 223 Y HN 0.287 nan 8.280 nan 0.000 0.483 224 C N 2.197 121.607 119.300 0.183 0.000 2.382 224 C HA 0.730 5.189 4.460 -0.001 0.000 0.363 224 C C 0.132 175.217 174.990 0.158 0.000 1.213 224 C CA -0.848 58.264 59.018 0.157 0.000 2.363 224 C CB 0.570 28.378 27.740 0.114 0.000 2.397 224 C HN 0.904 nan 8.230 nan 0.000 0.573 225 S N 0.426 116.210 115.700 0.139 0.000 2.568 225 S HA 0.726 5.195 4.470 -0.001 0.000 0.293 225 S C -1.685 172.991 174.600 0.126 0.000 1.089 225 S CA -0.412 57.845 58.200 0.096 0.000 0.945 225 S CB 1.815 65.054 63.200 0.065 0.000 1.077 225 S HN 0.773 nan 8.310 nan 0.000 0.485 226 D N 1.217 121.666 120.400 0.082 0.000 2.478 226 D HA 0.455 5.095 4.640 -0.001 0.000 0.240 226 D C -1.371 174.916 176.300 -0.022 0.000 1.364 226 D CA -0.238 53.841 54.000 0.131 0.000 0.987 226 D CB 1.063 41.962 40.800 0.164 0.000 1.328 226 D HN 0.719 nan 8.370 nan 0.000 0.584 227 I N 1.602 122.082 120.570 -0.151 0.000 2.846 227 I HA 0.619 4.788 4.170 -0.001 0.000 0.307 227 I C -0.920 175.008 176.117 -0.314 0.000 1.053 227 I CA -0.297 60.842 61.300 -0.268 0.000 1.050 227 I CB 2.210 39.995 38.000 -0.359 0.000 1.239 227 I HN 0.209 nan 8.210 nan 0.000 0.439 228 T N 5.178 119.582 114.554 -0.250 0.000 3.032 228 T HA 0.553 4.903 4.350 -0.001 0.000 0.312 228 T C -1.009 173.573 174.700 -0.197 0.000 1.078 228 T CA -0.740 61.256 62.100 -0.173 0.000 1.028 228 T CB 1.451 70.280 68.868 -0.066 0.000 1.091 228 T HN 0.404 nan 8.240 nan 0.000 0.457 229 R N 1.326 121.733 120.500 -0.155 0.000 2.725 229 R HA 0.728 5.068 4.340 -0.001 0.000 0.277 229 R C -1.108 175.209 176.300 0.028 0.000 0.987 229 R CA -0.740 55.258 56.100 -0.170 0.000 0.901 229 R CB 2.265 32.255 30.300 -0.516 0.000 1.207 229 R HN 0.623 nan 8.270 nan 0.000 0.463 230 T N 3.472 118.090 114.554 0.106 0.000 2.812 230 T HA 0.593 4.943 4.350 -0.001 0.000 0.282 230 T C 0.347 175.206 174.700 0.265 0.000 0.990 230 T CA -0.600 61.612 62.100 0.186 0.000 0.960 230 T CB 0.951 69.909 68.868 0.149 0.000 0.948 230 T HN 0.546 nan 8.240 nan 0.000 0.438 231 I N -0.298 120.388 120.570 0.193 0.000 3.170 231 I HA 1.031 5.200 4.170 -0.001 0.000 0.312 231 I C -0.054 176.104 176.117 0.068 0.000 1.085 231 I CA -1.393 59.986 61.300 0.132 0.000 0.999 231 I CB 2.163 40.247 38.000 0.141 0.000 1.233 231 I HN 0.688 nan 8.210 nan 0.000 0.467 232 G N 1.983 110.793 108.800 0.018 0.000 2.617 232 G HA2 0.603 4.562 3.960 -0.001 0.000 0.306 232 G HA3 0.603 4.562 3.960 -0.001 0.000 0.306 232 G C -1.966 172.934 174.900 -0.001 0.000 1.360 232 G CA -0.549 44.551 45.100 0.002 0.000 0.983 232 G HN 0.495 nan 8.290 nan 0.000 0.496 233 L N 2.701 123.928 121.223 0.006 0.000 2.262 233 L HA 0.695 5.034 4.340 -0.001 0.000 0.288 233 L C 0.931 177.800 176.870 -0.002 0.000 1.035 233 L CA 1.220 56.063 54.840 0.005 0.000 0.820 233 L CB 0.434 42.504 42.059 0.017 0.000 1.204 233 L HN 1.521 nan 8.230 nan 0.000 0.424 234 G N 3.975 112.770 108.800 -0.009 0.000 2.645 234 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.239 234 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.239 234 G C -0.436 174.454 174.900 -0.016 0.000 1.331 234 G CA -0.384 44.709 45.100 -0.011 0.000 0.890 234 G HN 0.683 nan 8.290 nan 0.000 0.572 235 E N 0.074 120.265 120.200 -0.015 0.000 2.229 235 E HA 0.616 4.966 4.350 -0.001 0.000 0.283 235 E C 0.789 177.379 176.600 -0.017 0.000 1.030 235 E CA -0.351 56.038 56.400 -0.019 0.000 0.836 235 E CB 0.694 30.384 29.700 -0.017 0.000 1.068 235 E HN 0.555 nan 8.360 nan 0.000 0.401 236 L N 1.717 122.927 121.223 -0.023 0.000 2.454 236 L HA 0.307 4.646 4.340 -0.001 0.000 0.256 236 L C 0.821 177.680 176.870 -0.017 0.000 1.136 236 L CA -0.840 53.988 54.840 -0.019 0.000 0.804 236 L CB 0.471 42.515 42.059 -0.026 0.000 1.181 236 L HN 0.423 nan 8.230 nan 0.000 0.469 237 D N 1.291 121.683 120.400 -0.014 0.000 2.450 237 D HA -0.076 4.564 4.640 -0.001 0.000 0.247 237 D C 1.126 177.419 176.300 -0.012 0.000 1.162 237 D CA -0.022 53.971 54.000 -0.011 0.000 0.879 237 D CB 1.142 41.935 40.800 -0.012 0.000 1.163 237 D HN 0.661 nan 8.370 nan 0.000 0.472 238 E N 5.007 125.204 120.200 -0.006 0.000 2.171 238 E HA -0.275 4.074 4.350 -0.001 0.000 0.197 238 E C 1.381 177.983 176.600 0.003 0.000 0.997 238 E CA 0.919 57.318 56.400 -0.002 0.000 0.810 238 E CB -0.164 29.538 29.700 0.004 0.000 0.738 238 E HN 0.519 nan 8.360 nan 0.000 0.467 239 R N 0.617 121.120 120.500 0.005 0.000 2.082 239 R HA -0.070 4.270 4.340 -0.001 0.000 0.234 239 R C 2.838 179.120 176.300 -0.030 0.000 1.136 239 R CA 1.857 57.963 56.100 0.010 0.000 0.935 239 R CB -0.550 29.755 30.300 0.009 0.000 0.842 239 R HN 0.207 nan 8.270 nan 0.000 0.430 240 L N 0.471 121.668 121.223 -0.043 0.000 2.043 240 L HA -0.227 4.113 4.340 -0.001 0.000 0.212 240 L C 2.431 179.289 176.870 -0.020 0.000 1.075 240 L CA 1.198 56.006 54.840 -0.053 0.000 0.752 240 L CB -0.585 41.454 42.059 -0.034 0.000 0.891 240 L HN 0.099 nan 8.230 nan 0.000 0.432 241 V N -0.297 119.608 119.914 -0.015 0.000 2.469 241 V HA -0.307 3.813 4.120 -0.001 0.000 0.251 241 V C 2.384 178.489 176.094 0.019 0.000 1.064 241 V CA 1.826 64.117 62.300 -0.015 0.000 1.066 241 V CB -0.560 31.243 31.823 -0.033 0.000 0.667 241 V HN 0.433 nan 8.190 nan 0.000 0.461 242 K N -0.568 119.838 120.400 0.010 0.000 2.166 242 K HA 0.172 4.491 4.320 -0.001 0.000 0.201 242 K C 2.021 178.602 176.600 -0.031 0.000 1.052 242 K CA 0.693 56.993 56.287 0.022 0.000 0.969 242 K CB -0.084 32.447 32.500 0.052 0.000 0.761 242 K HN 0.344 nan 8.250 nan 0.000 0.459 243 I N 0.451 120.937 120.570 -0.140 0.000 2.335 243 I HA -0.306 3.864 4.170 -0.001 0.000 0.251 243 I C 2.102 178.100 176.117 -0.197 0.000 1.129 243 I CA 1.225 62.322 61.300 -0.338 0.000 1.402 243 I CB -0.158 37.588 38.000 -0.423 0.000 1.069 243 I HN 0.198 nan 8.210 nan 0.000 0.424 244 Y N 1.668 121.860 120.300 -0.180 0.000 2.220 244 Y HA -0.235 4.314 4.550 -0.001 0.000 0.291 244 Y C 2.431 178.266 175.900 -0.108 0.000 1.129 244 Y CA 1.627 59.643 58.100 -0.140 0.000 1.161 244 Y CB -0.079 38.322 38.460 -0.099 0.000 0.997 244 Y HN 0.052 nan 8.280 nan 0.000 0.522 245 E N -0.381 119.921 120.200 0.169 0.000 2.153 245 E HA -0.126 4.223 4.350 -0.001 0.000 0.194 245 E C 2.162 178.768 176.600 0.010 0.000 0.988 245 E CA 1.276 57.743 56.400 0.112 0.000 0.811 245 E CB -0.355 29.395 29.700 0.083 0.000 0.746 245 E HN 0.350 nan 8.360 nan 0.000 0.466 246 V N -0.558 119.334 119.914 -0.038 0.000 2.358 246 V HA -0.210 3.910 4.120 -0.001 0.000 0.246 246 V C 2.262 178.282 176.094 -0.124 0.000 1.047 246 V CA 1.455 63.724 62.300 -0.051 0.000 1.035 246 V CB -0.363 31.435 31.823 -0.041 0.000 0.658 246 V HN 0.152 nan 8.190 nan 0.000 0.452 247 V N 0.007 119.785 119.914 -0.228 0.000 2.343 247 V HA -0.278 3.842 4.120 -0.001 0.000 0.247 247 V C 2.383 178.322 176.094 -0.258 0.000 1.051 247 V CA 2.273 64.388 62.300 -0.309 0.000 1.036 247 V CB -0.722 30.834 31.823 -0.446 0.000 0.654 247 V HN 0.542 nan 8.190 nan 0.000 0.451 248 K N 0.275 120.525 120.400 -0.249 0.000 1.991 248 K HA -0.246 4.073 4.320 -0.001 0.000 0.212 248 K C 1.922 178.483 176.600 -0.066 0.000 1.049 248 K CA 2.216 58.414 56.287 -0.149 0.000 0.932 248 K CB -0.312 32.172 32.500 -0.026 0.000 0.717 248 K HN 0.434 nan 8.250 nan 0.000 0.441 249 D N 0.358 120.738 120.400 -0.033 0.000 2.123 249 D HA -0.161 4.479 4.640 -0.001 0.000 0.196 249 D C 1.762 178.060 176.300 -0.003 0.000 0.992 249 D CA 1.407 55.406 54.000 -0.002 0.000 0.833 249 D CB -0.332 40.475 40.800 0.011 0.000 0.954 249 D HN 0.388 nan 8.370 nan 0.000 0.455 250 A N 0.726 123.526 122.820 -0.033 0.000 1.877 250 A HA -0.234 4.085 4.320 -0.001 0.000 0.216 250 A C 2.130 179.710 177.584 -0.006 0.000 1.186 250 A CA 1.572 53.594 52.037 -0.026 0.000 0.620 250 A CB -0.636 18.312 19.000 -0.086 0.000 0.822 250 A HN 0.130 nan 8.150 nan 0.000 0.443 251 Q N -0.523 119.252 119.800 -0.042 0.000 2.061 251 Q HA -0.253 4.086 4.340 -0.001 0.000 0.204 251 Q C 2.043 178.080 176.000 0.062 0.000 0.984 251 Q CA 2.247 58.044 55.803 -0.011 0.000 0.846 251 Q CB -0.209 28.482 28.738 -0.077 0.000 0.902 251 Q HN 0.716 nan 8.270 nan 0.000 0.421 252 E N -0.099 120.133 120.200 0.054 0.000 2.110 252 E HA -0.094 4.256 4.350 -0.001 0.000 0.193 252 E C 2.002 178.700 176.600 0.163 0.000 0.988 252 E CA 1.588 58.063 56.400 0.125 0.000 0.804 252 E CB -0.209 29.538 29.700 0.078 0.000 0.745 252 E HN 0.179 nan 8.360 nan 0.000 0.458 253 S N -0.119 115.640 115.700 0.097 0.000 2.348 253 S HA -0.150 4.320 4.470 -0.001 0.000 0.221 253 S C 2.022 176.673 174.600 0.084 0.000 1.033 253 S CA 1.186 59.432 58.200 0.076 0.000 1.010 253 S CB -0.620 62.612 63.200 0.054 0.000 0.891 253 S HN 0.533 nan 8.310 nan 0.000 0.442 254 A N 0.675 123.558 122.820 0.105 0.000 1.978 254 A HA -0.121 4.198 4.320 -0.001 0.000 0.220 254 A C 1.905 179.577 177.584 0.147 0.000 1.170 254 A CA 1.575 53.681 52.037 0.116 0.000 0.636 254 A CB -0.803 18.278 19.000 0.135 0.000 0.810 254 A HN 0.534 nan 8.150 nan 0.000 0.448 255 F N 0.464 120.445 119.950 0.051 0.000 2.146 255 F HA -0.058 4.469 4.527 -0.001 0.000 0.298 255 F C 2.071 177.897 175.800 0.043 0.000 1.096 255 F CA 1.761 59.790 58.000 0.049 0.000 1.275 255 F CB -0.081 38.930 39.000 0.017 0.000 1.008 255 F HN 0.004 nan 8.300 nan 0.000 0.480 256 K N 0.523 120.824 120.400 -0.164 0.000 2.097 256 K HA -0.050 4.270 4.320 -0.001 0.000 0.206 256 K C 2.198 178.677 176.600 -0.202 0.000 1.049 256 K CA 1.116 57.260 56.287 -0.238 0.000 0.933 256 K CB -0.778 31.695 32.500 -0.045 0.000 0.717 256 K HN 0.366 nan 8.250 nan 0.000 0.442 257 A N 1.126 123.884 122.820 -0.104 0.000 2.119 257 A HA -0.017 4.303 4.320 -0.001 0.000 0.217 257 A C 0.978 178.521 177.584 -0.068 0.000 1.153 257 A CA 0.220 52.219 52.037 -0.062 0.000 0.692 257 A CB -0.121 18.870 19.000 -0.014 0.000 0.799 257 A HN 0.019 nan 8.150 nan 0.000 0.458 258 V N 1.606 121.462 119.914 -0.097 0.000 2.475 258 V HA 0.143 4.263 4.120 -0.001 0.000 0.292 258 V C 0.588 176.647 176.094 -0.059 0.000 1.003 258 V CA 0.655 62.941 62.300 -0.024 0.000 1.120 258 V CB -0.592 31.242 31.823 0.019 0.000 0.937 258 V HN 0.544 nan 8.190 nan 0.000 0.476 259 R N 3.283 123.779 120.500 -0.007 0.000 2.680 259 R HA 0.322 4.661 4.340 -0.001 0.000 0.269 259 R C -0.649 175.659 176.300 0.013 0.000 1.026 259 R CA -0.831 55.261 56.100 -0.014 0.000 0.889 259 R CB 2.060 32.344 30.300 -0.027 0.000 1.241 259 R HN 0.799 nan 8.270 nan 0.000 0.463 260 E N 0.253 120.460 120.200 0.013 0.000 2.344 260 E HA 0.239 4.588 4.350 -0.001 0.000 0.270 260 E C 0.426 177.034 176.600 0.013 0.000 1.021 260 E CA 1.420 57.834 56.400 0.022 0.000 0.887 260 E CB 0.541 30.253 29.700 0.019 0.000 0.997 260 E HN 0.816 nan 8.360 nan 0.000 0.429 261 G N 3.816 112.625 108.800 0.015 0.000 2.213 261 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.226 261 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.226 261 G C 0.284 175.185 174.900 0.002 0.000 0.992 261 G CA 0.104 45.209 45.100 0.008 0.000 0.632 261 G HN 0.653 nan 8.290 nan 0.000 0.511 262 I N -1.024 119.546 120.570 -0.001 0.000 2.488 262 I HA 0.777 4.946 4.170 -0.001 0.000 0.299 262 I C 0.291 176.397 176.117 -0.019 0.000 0.984 262 I CA -1.169 60.126 61.300 -0.009 0.000 1.250 262 I CB 1.357 39.350 38.000 -0.012 0.000 1.389 262 I HN 0.008 nan 8.210 nan 0.000 0.488 263 K N 4.229 124.617 120.400 -0.022 0.000 2.322 263 K HA 0.354 4.673 4.320 -0.001 0.000 0.283 263 K C 1.117 177.684 176.600 -0.054 0.000 1.042 263 K CA 0.417 56.685 56.287 -0.030 0.000 0.958 263 K CB 1.469 33.957 32.500 -0.020 0.000 0.984 263 K HN 0.869 nan 8.250 nan 0.000 0.473 264 A N 5.294 128.065 122.820 -0.082 0.000 1.929 264 A HA -0.315 4.004 4.320 -0.001 0.000 0.221 264 A C 1.748 179.274 177.584 -0.096 0.000 1.211 264 A CA 2.431 54.384 52.037 -0.139 0.000 0.657 264 A CB -0.744 18.165 19.000 -0.151 0.000 0.827 264 A HN 0.993 nan 8.150 nan 0.000 0.462 265 K N -1.125 119.242 120.400 -0.054 0.000 2.211 265 K HA -0.205 4.114 4.320 -0.001 0.000 0.204 265 K C 1.086 177.672 176.600 -0.024 0.000 1.047 265 K CA 1.697 57.965 56.287 -0.033 0.000 0.935 265 K CB -0.443 32.043 32.500 -0.023 0.000 0.728 265 K HN 0.405 nan 8.250 nan 0.000 0.452 266 D N 1.045 121.430 120.400 -0.026 0.000 2.178 266 D HA -0.079 4.561 4.640 -0.001 0.000 0.202 266 D C 2.020 178.317 176.300 -0.006 0.000 0.974 266 D CA 1.023 55.015 54.000 -0.013 0.000 0.841 266 D CB 0.140 40.931 40.800 -0.014 0.000 0.953 266 D HN 0.122 nan 8.370 nan 0.000 0.478 267 V N 1.035 120.937 119.914 -0.020 0.000 2.427 267 V HA -0.218 3.901 4.120 -0.001 0.000 0.248 267 V C 2.144 178.259 176.094 0.035 0.000 1.051 267 V CA 1.779 64.080 62.300 0.002 0.000 1.048 267 V CB -0.434 31.372 31.823 -0.027 0.000 0.666 267 V HN 0.099 nan 8.190 nan 0.000 0.456 268 D N -0.161 120.254 120.400 0.024 0.000 2.097 268 D HA -0.208 4.432 4.640 -0.001 0.000 0.195 268 D C 2.377 178.722 176.300 0.076 0.000 0.989 268 D CA 1.541 55.579 54.000 0.064 0.000 0.827 268 D CB -0.150 40.669 40.800 0.031 0.000 0.966 268 D HN 0.292 nan 8.370 nan 0.000 0.456 269 S N -0.745 114.978 115.700 0.038 0.000 2.374 269 S HA -0.275 4.195 4.470 -0.001 0.000 0.227 269 S C 2.051 176.686 174.600 0.058 0.000 1.037 269 S CA 1.613 59.835 58.200 0.037 0.000 1.024 269 S CB -0.421 62.788 63.200 0.016 0.000 0.861 269 S HN 0.189 nan 8.310 nan 0.000 0.456 270 R N 1.518 122.050 120.500 0.053 0.000 2.094 270 R HA 0.021 4.361 4.340 -0.001 0.000 0.239 270 R C 2.278 178.625 176.300 0.078 0.000 1.137 270 R CA 2.225 58.358 56.100 0.055 0.000 0.943 270 R CB -1.349 28.978 30.300 0.045 0.000 0.850 270 R HN 0.429 nan 8.270 nan 0.000 0.433 271 A N 0.018 122.902 122.820 0.108 0.000 1.897 271 A HA -0.064 4.255 4.320 -0.001 0.000 0.215 271 A C 2.289 179.978 177.584 0.175 0.000 1.181 271 A CA 1.389 53.499 52.037 0.122 0.000 0.620 271 A CB -0.547 18.541 19.000 0.146 0.000 0.821 271 A HN 0.394 nan 8.150 nan 0.000 0.443 272 R N 0.417 121.068 120.500 0.251 0.000 2.091 272 R HA -0.220 4.119 4.340 -0.001 0.000 0.238 272 R C 2.258 178.665 176.300 0.179 0.000 1.136 272 R CA 1.995 58.276 56.100 0.302 0.000 0.959 272 R CB -0.299 30.097 30.300 0.160 0.000 0.856 272 R HN 0.843 nan 8.270 nan 0.000 0.437 273 E N -0.464 119.801 120.200 0.109 0.000 2.072 273 E HA -0.135 4.214 4.350 -0.001 0.000 0.191 273 E C 1.784 178.428 176.600 0.073 0.000 0.985 273 E CA 1.452 57.897 56.400 0.075 0.000 0.801 273 E CB -0.298 29.432 29.700 0.050 0.000 0.750 273 E HN 0.171 nan 8.360 nan 0.000 0.452 274 V N 1.539 121.496 119.914 0.071 0.000 2.469 274 V HA -0.233 3.887 4.120 -0.001 0.000 0.251 274 V C 2.344 178.478 176.094 0.068 0.000 1.064 274 V CA 1.532 63.866 62.300 0.057 0.000 1.066 274 V CB -0.422 31.426 31.823 0.042 0.000 0.667 274 V HN 0.326 nan 8.190 nan 0.000 0.461 275 I N -0.787 119.836 120.570 0.088 0.000 2.400 275 I HA -0.126 4.043 4.170 -0.001 0.000 0.248 275 I C 2.530 178.734 176.117 0.144 0.000 1.109 275 I CA 0.998 62.366 61.300 0.114 0.000 1.425 275 I CB -0.259 37.803 38.000 0.104 0.000 1.094 275 I HN 0.230 nan 8.210 nan 0.000 0.425 276 S N 0.972 116.745 115.700 0.121 0.000 2.353 276 S HA -0.206 4.264 4.470 -0.001 0.000 0.222 276 S C 1.886 176.513 174.600 0.045 0.000 1.035 276 S CA 1.417 59.663 58.200 0.077 0.000 1.025 276 S CB -0.255 62.978 63.200 0.056 0.000 0.902 276 S HN 0.330 nan 8.310 nan 0.000 0.440 277 K N 1.112 121.539 120.400 0.045 0.000 2.360 277 K HA -0.014 4.305 4.320 -0.001 0.000 0.201 277 K C 1.750 178.367 176.600 0.029 0.000 1.046 277 K CA 0.979 57.284 56.287 0.029 0.000 0.940 277 K CB -0.173 32.346 32.500 0.032 0.000 0.748 277 K HN 0.356 nan 8.250 nan 0.000 0.465 278 A N -0.251 122.604 122.820 0.058 0.000 2.238 278 A HA 0.258 4.577 4.320 -0.001 0.000 0.210 278 A C 1.461 179.024 177.584 -0.036 0.000 1.179 278 A CA 0.718 52.801 52.037 0.078 0.000 0.827 278 A CB 0.080 19.194 19.000 0.190 0.000 0.856 278 A HN 0.357 nan 8.150 nan 0.000 0.488 279 G N -2.042 106.716 108.800 -0.070 0.000 2.176 279 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.232 279 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.232 279 G C 0.322 175.053 174.900 -0.281 0.000 0.986 279 G CA 0.452 45.421 45.100 -0.217 0.000 0.643 279 G HN 0.532 nan 8.290 nan 0.000 0.522 280 Y N 1.457 121.817 120.300 0.099 0.000 2.645 280 Y HA 0.408 4.957 4.550 -0.001 0.000 0.307 280 Y C 2.380 178.329 175.900 0.083 0.000 1.151 280 Y CA 0.262 58.475 58.100 0.188 0.000 1.291 280 Y CB 0.171 38.783 38.460 0.254 0.000 1.135 280 Y HN 0.218 nan 8.280 nan 0.000 0.523 281 G N 1.188 110.043 108.800 0.093 0.000 2.505 281 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.220 281 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.220 281 G C 1.480 176.378 174.900 -0.004 0.000 1.145 281 G CA 1.442 46.583 45.100 0.069 0.000 0.761 281 G HN 0.655 nan 8.290 nan 0.000 0.571 282 E N -0.644 119.425 120.200 -0.217 0.000 2.482 282 E HA 0.013 4.362 4.350 -0.001 0.000 0.196 282 E C 0.616 177.076 176.600 -0.233 0.000 1.047 282 E CA 0.164 56.388 56.400 -0.293 0.000 0.869 282 E CB -0.291 29.154 29.700 -0.425 0.000 0.836 282 E HN 0.645 nan 8.360 nan 0.000 0.520 283 Y N 0.462 120.876 120.300 0.190 0.000 2.801 283 Y HA 0.278 4.827 4.550 -0.001 0.000 0.318 283 Y C -0.421 175.654 175.900 0.291 0.000 1.073 283 Y CA -0.835 57.393 58.100 0.214 0.000 1.360 283 Y CB 0.124 38.699 38.460 0.191 0.000 1.220 283 Y HN 0.075 nan 8.280 nan 0.000 0.536 284 F N 2.209 122.243 119.950 0.141 0.000 2.646 284 F HA 0.312 4.839 4.527 -0.001 0.000 0.336 284 F C 0.375 176.145 175.800 -0.049 0.000 1.437 284 F CA -0.863 57.162 58.000 0.041 0.000 1.142 284 F CB 0.332 39.333 39.000 0.003 0.000 1.530 284 F HN 0.079 nan 8.300 nan 0.000 0.591 285 I N 1.206 121.861 120.570 0.141 0.000 3.555 285 I HA -0.010 4.159 4.170 -0.001 0.000 0.304 285 I C -0.077 176.010 176.117 -0.049 0.000 1.246 285 I CA 0.358 61.648 61.300 -0.017 0.000 1.220 285 I CB -1.456 36.563 38.000 0.033 0.000 1.001 285 I HN 0.403 nan 8.210 nan 0.000 0.513 286 H N -1.557 117.515 119.070 0.005 0.000 2.960 286 H HA 0.634 5.189 4.556 -0.001 0.000 0.323 286 H C -0.453 174.820 175.328 -0.092 0.000 1.326 286 H CA -1.685 54.356 56.048 -0.012 0.000 1.124 286 H CB 0.431 30.259 29.762 0.110 0.000 1.853 286 H HN -0.089 nan 8.280 nan 0.000 0.536 287 R N -0.375 120.273 120.500 0.246 0.000 2.734 287 R HA 0.167 4.506 4.340 -0.001 0.000 0.266 287 R C 0.492 177.024 176.300 0.386 0.000 1.044 287 R CA 0.582 56.788 56.100 0.176 0.000 1.128 287 R CB 0.151 30.538 30.300 0.145 0.000 1.010 287 R HN 0.750 nan 8.270 nan 0.000 0.461 288 T N 0.096 114.832 114.554 0.304 0.000 2.915 288 T HA 0.014 4.364 4.350 -0.001 0.000 0.269 288 T C 0.816 175.678 174.700 0.271 0.000 1.071 288 T CA 1.371 63.703 62.100 0.387 0.000 1.132 288 T CB 0.071 69.107 68.868 0.281 0.000 0.878 288 T HN 0.839 nan 8.240 nan 0.000 0.479 289 G N -0.235 108.688 108.800 0.205 0.000 2.430 289 G HA2 0.545 4.505 3.960 -0.001 0.000 0.300 289 G HA3 0.545 4.505 3.960 -0.001 0.000 0.300 289 G C -1.975 173.028 174.900 0.172 0.000 1.330 289 G CA -0.866 44.316 45.100 0.137 0.000 0.813 289 G HN 0.546 nan 8.290 nan 0.000 0.487 290 H N -2.454 116.695 119.070 0.131 0.000 3.037 290 H HA 0.752 5.307 4.556 -0.001 0.000 0.355 290 H C 0.209 175.561 175.328 0.041 0.000 1.263 290 H CA -0.500 55.572 56.048 0.040 0.000 1.129 290 H CB 1.157 30.995 29.762 0.126 0.000 1.861 290 H HN 0.992 nan 8.280 nan 0.000 0.546 291 G N 0.380 109.155 108.800 -0.041 0.000 2.539 291 G HA2 0.508 4.467 3.960 -0.001 0.000 0.258 291 G HA3 0.508 4.467 3.960 -0.001 0.000 0.258 291 G C -1.019 173.951 174.900 0.117 0.000 1.202 291 G CA -0.330 44.799 45.100 0.049 0.000 0.851 291 G HN 0.721 nan 8.290 nan 0.000 0.556 292 L N -0.996 120.281 121.223 0.091 0.000 2.502 292 L HA 1.030 5.369 4.340 -0.001 0.000 0.253 292 L C 0.532 177.457 176.870 0.092 0.000 1.070 292 L CA -0.573 54.331 54.840 0.106 0.000 0.871 292 L CB 1.066 43.198 42.059 0.122 0.000 1.487 292 L HN 1.155 nan 8.230 nan 0.000 0.408 293 G N -0.886 107.969 108.800 0.092 0.000 2.528 293 G HA2 0.100 4.059 3.960 -0.001 0.000 0.078 293 G HA3 0.100 4.059 3.960 -0.001 0.000 0.078 293 G C 0.234 175.111 174.900 -0.038 0.000 1.008 293 G CA -0.066 45.123 45.100 0.149 0.000 1.309 293 G HN 0.598 nan 8.290 nan 0.000 0.564 294 L N 1.312 122.416 121.223 -0.199 0.000 2.275 294 L HA 0.229 4.569 4.340 -0.001 0.000 0.215 294 L C 0.307 177.084 176.870 -0.154 0.000 1.119 294 L CA 0.994 55.639 54.840 -0.324 0.000 0.790 294 L CB -0.177 41.734 42.059 -0.246 0.000 0.919 294 L HN 0.242 nan 8.230 nan 0.000 0.443 295 D N -1.838 118.512 120.400 -0.083 0.000 2.350 295 D HA 0.183 4.823 4.640 -0.001 0.000 0.238 295 D C 0.814 177.090 176.300 -0.039 0.000 0.989 295 D CA -0.390 53.575 54.000 -0.058 0.000 0.921 295 D CB 2.952 43.726 40.800 -0.044 0.000 1.297 295 D HN -0.322 nan 8.370 nan 0.000 0.490 296 V N 0.280 120.128 119.914 -0.111 0.000 2.548 296 V HA -0.124 3.995 4.120 -0.001 0.000 0.249 296 V C 0.372 176.341 176.094 -0.207 0.000 1.055 296 V CA 1.303 63.487 62.300 -0.194 0.000 1.065 296 V CB -0.570 30.982 31.823 -0.452 0.000 0.681 296 V HN 0.423 nan 8.190 nan 0.000 0.462 297 H N 0.365 119.416 119.070 -0.031 0.000 2.646 297 H HA 0.626 5.181 4.556 -0.001 0.000 0.328 297 H C -0.208 175.133 175.328 0.022 0.000 0.998 297 H CA -0.564 55.464 56.048 -0.033 0.000 1.225 297 H CB 0.997 30.699 29.762 -0.100 0.000 1.457 297 H HN 0.528 nan 8.280 nan 0.000 0.505 298 E N 1.686 121.928 120.200 0.070 0.000 2.425 298 E HA 0.259 4.608 4.350 -0.001 0.000 0.272 298 E C -1.011 175.368 176.600 -0.368 0.000 1.061 298 E CA -1.225 55.140 56.400 -0.060 0.000 0.877 298 E CB 1.220 30.905 29.700 -0.024 0.000 1.590 298 E HN 0.276 nan 8.360 nan 0.000 0.462 299 E N 1.386 121.441 120.200 -0.243 0.000 2.390 299 E HA 0.250 4.599 4.350 -0.001 0.000 0.261 299 E C -2.018 174.491 176.600 -0.151 0.000 1.076 299 E CA -1.492 54.749 56.400 -0.265 0.000 0.905 299 E CB 0.627 30.291 29.700 -0.061 0.000 0.984 299 E HN 0.312 nan 8.360 nan 0.000 0.427 300 P HA 0.237 nan 4.420 nan 0.000 0.285 300 P C -1.076 176.033 177.300 -0.318 0.000 1.269 300 P CA -0.527 62.468 63.100 -0.176 0.000 0.844 300 P CB 0.583 32.221 31.700 -0.104 0.000 1.094 301 Y N 0.824 121.112 120.300 -0.020 0.000 2.327 301 Y HA 0.218 4.767 4.550 -0.001 0.000 0.336 301 Y C 1.007 176.858 175.900 -0.082 0.000 1.035 301 Y CA -0.509 57.583 58.100 -0.014 0.000 1.165 301 Y CB 0.800 39.258 38.460 -0.004 0.000 1.181 301 Y HN 0.097 nan 8.280 nan 0.000 0.494 302 I N 4.559 125.147 120.570 0.031 0.000 2.243 302 I HA 0.325 4.494 4.170 -0.001 0.000 0.289 302 I C 0.603 176.745 176.117 0.041 0.000 1.140 302 I CA -0.014 61.252 61.300 -0.056 0.000 1.289 302 I CB -0.826 37.094 38.000 -0.134 0.000 1.498 302 I HN 0.706 nan 8.210 nan 0.000 0.561 303 G N 4.852 113.674 108.800 0.036 0.000 2.766 303 G HA2 0.553 4.512 3.960 -0.001 0.000 0.288 303 G HA3 0.553 4.512 3.960 -0.001 0.000 0.288 303 G C -2.464 172.428 174.900 -0.013 0.000 1.408 303 G CA -0.854 44.258 45.100 0.020 0.000 0.852 303 G HN 0.099 nan 8.290 nan 0.000 0.487 304 P HA -0.037 nan 4.420 nan 0.000 0.220 304 P C 0.764 178.044 177.300 -0.033 0.000 1.144 304 P CA 1.509 64.583 63.100 -0.043 0.000 0.800 304 P CB 0.249 31.909 31.700 -0.067 0.000 0.772 305 D N -2.049 118.334 120.400 -0.029 0.000 2.402 305 D HA 0.077 4.716 4.640 -0.001 0.000 0.216 305 D C 0.859 177.155 176.300 -0.006 0.000 1.128 305 D CA -0.195 53.791 54.000 -0.024 0.000 0.833 305 D CB -0.680 40.097 40.800 -0.037 0.000 0.971 305 D HN -0.048 nan 8.370 nan 0.000 0.503 306 G N 0.976 109.776 108.800 0.000 0.000 2.367 306 G HA2 0.070 4.029 3.960 -0.001 0.000 0.280 306 G HA3 0.070 4.029 3.960 -0.001 0.000 0.280 306 G C 0.607 175.504 174.900 -0.005 0.000 1.175 306 G CA -0.294 44.812 45.100 0.010 0.000 1.001 306 G HN -0.046 nan 8.290 nan 0.000 0.437 307 E N 1.709 121.913 120.200 0.007 0.000 2.452 307 E HA -0.003 4.346 4.350 -0.001 0.000 0.197 307 E C 1.229 177.829 176.600 -0.001 0.000 1.022 307 E CA -0.005 56.396 56.400 0.002 0.000 0.890 307 E CB 0.610 30.316 29.700 0.010 0.000 0.918 307 E HN 0.347 nan 8.360 nan 0.000 0.496 308 V N 2.442 122.354 119.914 -0.004 0.000 2.655 308 V HA -0.057 4.063 4.120 -0.001 0.000 0.300 308 V C 0.533 176.616 176.094 -0.018 0.000 1.044 308 V CA -0.075 62.221 62.300 -0.007 0.000 1.095 308 V CB 0.325 32.141 31.823 -0.012 0.000 0.952 308 V HN -0.000 nan 8.190 nan 0.000 0.485 309 I N 5.652 126.220 120.570 -0.002 0.000 2.337 309 I HA 0.212 4.381 4.170 -0.001 0.000 0.291 309 I C 0.327 176.449 176.117 0.008 0.000 1.046 309 I CA 0.140 61.439 61.300 -0.001 0.000 1.324 309 I CB 0.645 38.650 38.000 0.008 0.000 1.409 309 I HN 0.399 nan 8.210 nan 0.000 0.494 310 L N 7.256 128.481 121.223 0.004 0.000 2.540 310 L HA 0.117 4.456 4.340 -0.001 0.000 0.276 310 L C 0.482 177.385 176.870 0.055 0.000 1.212 310 L CA 0.376 55.241 54.840 0.040 0.000 0.893 310 L CB -0.218 41.873 42.059 0.054 0.000 1.138 310 L HN 0.589 nan 8.230 nan 0.000 0.491 311 K N 1.963 122.408 120.400 0.075 0.000 2.444 311 K HA 0.370 4.690 4.320 -0.001 0.000 0.252 311 K C -0.738 175.904 176.600 0.070 0.000 0.993 311 K CA -1.158 55.166 56.287 0.061 0.000 0.847 311 K CB 1.615 34.146 32.500 0.051 0.000 1.340 311 K HN 0.434 nan 8.250 nan 0.000 0.446 312 N N 0.393 119.123 118.700 0.049 0.000 2.454 312 N HA 0.049 4.788 4.740 -0.001 0.000 0.254 312 N C 0.897 176.434 175.510 0.045 0.000 1.228 312 N CA 1.597 54.672 53.050 0.041 0.000 0.900 312 N CB 0.934 39.437 38.487 0.027 0.000 1.089 312 N HN 0.898 nan 8.380 nan 0.000 0.449 313 G N 0.819 109.641 108.800 0.036 0.000 2.213 313 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.236 313 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.236 313 G C 0.187 175.116 174.900 0.049 0.000 0.991 313 G CA -0.232 44.890 45.100 0.037 0.000 0.629 313 G HN 0.492 nan 8.290 nan 0.000 0.517 314 M N 2.111 121.756 119.600 0.074 0.000 2.233 314 M HA 0.481 4.960 4.480 -0.001 0.000 0.350 314 M C 0.570 176.891 176.300 0.034 0.000 1.176 314 M CA 0.735 56.109 55.300 0.123 0.000 1.150 314 M CB 1.095 33.842 32.600 0.245 0.000 1.530 314 M HN 0.401 nan 8.290 nan 0.000 0.459 315 T N 1.143 115.719 114.554 0.036 0.000 2.841 315 T HA 0.797 5.146 4.350 -0.001 0.000 0.285 315 T C -0.826 173.854 174.700 -0.034 0.000 0.991 315 T CA -0.762 61.260 62.100 -0.130 0.000 0.966 315 T CB 0.891 69.732 68.868 -0.045 0.000 0.962 315 T HN 0.581 nan 8.240 nan 0.000 0.438 316 F N -1.128 118.799 119.950 -0.038 0.000 2.831 316 F HA 0.845 5.372 4.527 -0.001 0.000 0.318 316 F C -0.444 175.283 175.800 -0.120 0.000 1.174 316 F CA -1.187 56.755 58.000 -0.097 0.000 0.918 316 F CB 0.835 39.781 39.000 -0.089 0.000 1.364 316 F HN 0.701 nan 8.300 nan 0.000 0.475 317 T N -0.634 113.958 114.554 0.065 0.000 2.925 317 T HA 0.800 5.149 4.350 -0.001 0.000 0.285 317 T C -0.841 173.945 174.700 0.143 0.000 1.021 317 T CA -0.615 61.464 62.100 -0.035 0.000 1.042 317 T CB 1.562 70.261 68.868 -0.282 0.000 1.037 317 T HN 0.719 nan 8.240 nan 0.000 0.481 318 I N 2.572 123.206 120.570 0.106 0.000 2.420 318 I HA 0.322 4.491 4.170 -0.001 0.000 0.282 318 I C -0.127 176.031 176.117 0.068 0.000 1.019 318 I CA -0.531 60.855 61.300 0.145 0.000 1.130 318 I CB 1.266 39.379 38.000 0.189 0.000 1.262 318 I HN 0.918 nan 8.210 nan 0.000 0.454 319 E N 7.239 127.498 120.200 0.098 0.000 3.544 319 E HA 0.326 4.675 4.350 -0.001 0.000 0.264 319 E C -2.930 173.775 176.600 0.176 0.000 1.225 319 E CA -1.596 54.852 56.400 0.080 0.000 1.045 319 E CB 0.894 30.629 29.700 0.058 0.000 1.338 319 E HN 0.194 nan 8.360 nan 0.000 0.395 320 P HA 0.287 nan 4.420 nan 0.000 0.272 320 P C 0.123 177.264 177.300 -0.264 0.000 1.223 320 P CA 0.211 63.244 63.100 -0.112 0.000 0.784 320 P CB 1.572 33.078 31.700 -0.323 0.000 0.923 321 G N 1.029 109.518 108.800 -0.519 0.000 2.696 321 G HA2 0.610 4.569 3.960 -0.001 0.000 0.295 321 G HA3 0.610 4.569 3.960 -0.001 0.000 0.295 321 G C -1.583 172.909 174.900 -0.680 0.000 1.398 321 G CA -0.675 44.144 45.100 -0.468 0.000 0.920 321 G HN 0.397 nan 8.290 nan 0.000 0.492 322 I N 1.083 121.165 120.570 -0.813 0.000 2.382 322 I HA 0.333 4.503 4.170 -0.001 0.000 0.286 322 I C -1.249 174.460 176.117 -0.681 0.000 1.002 322 I CA -0.758 60.229 61.300 -0.522 0.000 1.135 322 I CB 1.616 39.370 38.000 -0.409 0.000 1.288 322 I HN 0.392 nan 8.210 nan 0.000 0.448 323 Y N 5.583 125.920 120.300 0.061 0.000 2.376 323 Y HA 0.457 5.006 4.550 -0.001 0.000 0.326 323 Y C -0.267 175.639 175.900 0.010 0.000 0.970 323 Y CA -1.016 57.111 58.100 0.045 0.000 1.248 323 Y CB 1.415 39.937 38.460 0.103 0.000 1.117 323 Y HN 0.136 nan 8.280 nan 0.000 0.476 324 V N 5.777 125.661 119.914 -0.050 0.000 2.311 324 V HA 0.356 4.475 4.120 -0.001 0.000 0.275 324 V C -2.196 173.860 176.094 -0.064 0.000 1.022 324 V CA -2.466 59.702 62.300 -0.221 0.000 0.830 324 V CB 1.141 32.699 31.823 -0.442 0.000 1.012 324 V HN 0.526 nan 8.190 nan 0.000 0.452 325 P HA 0.054 nan 4.420 nan 0.000 0.269 325 P C 1.241 178.542 177.300 0.000 0.000 1.200 325 P CA 1.551 64.669 63.100 0.031 0.000 0.779 325 P CB 0.467 32.202 31.700 0.059 0.000 0.841 326 G N 0.158 108.962 108.800 0.007 0.000 2.238 326 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.270 326 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.270 326 G C 0.539 175.431 174.900 -0.013 0.000 0.977 326 G CA 0.884 45.983 45.100 -0.000 0.000 0.639 326 G HN 0.566 nan 8.290 nan 0.000 0.544 327 L N -1.032 120.175 121.223 -0.026 0.000 2.614 327 L HA 0.734 5.073 4.340 -0.001 0.000 0.185 327 L C 1.479 178.329 176.870 -0.033 0.000 1.098 327 L CA 2.425 57.242 54.840 -0.038 0.000 0.852 327 L CB 0.230 42.248 42.059 -0.069 0.000 1.213 327 L HN 1.269 nan 8.230 nan 0.000 0.491 328 G N -1.708 107.072 108.800 -0.032 0.000 2.441 328 G HA2 0.432 4.392 3.960 -0.001 0.000 0.222 328 G HA3 0.432 4.392 3.960 -0.001 0.000 0.222 328 G C -0.803 174.093 174.900 -0.006 0.000 1.254 328 G CA -0.088 45.005 45.100 -0.013 0.000 0.959 328 G HN 0.792 nan 8.290 nan 0.000 0.474 329 G N -2.112 106.669 108.800 -0.032 0.000 2.523 329 G HA2 0.695 4.654 3.960 -0.001 0.000 0.291 329 G HA3 0.695 4.654 3.960 -0.001 0.000 0.291 329 G C -2.026 172.764 174.900 -0.184 0.000 1.450 329 G CA 0.352 45.370 45.100 -0.138 0.000 0.790 329 G HN 1.581 nan 8.290 nan 0.000 0.496 330 V N 0.205 119.891 119.914 -0.381 0.000 2.817 330 V HA 0.777 4.897 4.120 -0.001 0.000 0.303 330 V C -0.417 175.461 176.094 -0.360 0.000 1.151 330 V CA -0.821 61.307 62.300 -0.287 0.000 0.929 330 V CB 2.057 33.709 31.823 -0.285 0.000 1.030 330 V HN 0.988 nan 8.190 nan 0.000 0.427 331 R N 4.044 124.417 120.500 -0.212 0.000 2.604 331 R HA 0.751 5.090 4.340 -0.001 0.000 0.281 331 R C -2.114 174.086 176.300 -0.166 0.000 1.020 331 R CA -0.626 55.384 56.100 -0.151 0.000 0.899 331 R CB 2.024 32.355 30.300 0.051 0.000 1.205 331 R HN 0.747 nan 8.270 nan 0.000 0.450 332 I N 3.115 123.569 120.570 -0.193 0.000 2.410 332 I HA 0.323 4.492 4.170 -0.001 0.000 0.286 332 I C -0.626 175.410 176.117 -0.135 0.000 1.009 332 I CA -0.536 60.646 61.300 -0.196 0.000 1.111 332 I CB 2.020 39.865 38.000 -0.258 0.000 1.262 332 I HN 0.579 nan 8.210 nan 0.000 0.443 333 E N 6.202 126.321 120.200 -0.134 0.000 2.234 333 E HA 0.398 4.748 4.350 -0.001 0.000 0.266 333 E C -1.689 174.827 176.600 -0.140 0.000 0.877 333 E CA -0.606 55.730 56.400 -0.106 0.000 0.758 333 E CB 1.988 31.644 29.700 -0.073 0.000 1.170 333 E HN 0.461 nan 8.360 nan 0.000 0.415 334 D N 2.604 122.929 120.400 -0.125 0.000 2.419 334 D HA 0.320 4.960 4.640 -0.001 0.000 0.234 334 D C -1.169 175.055 176.300 -0.128 0.000 1.014 334 D CA -0.487 53.421 54.000 -0.153 0.000 0.919 334 D CB 1.724 42.399 40.800 -0.208 0.000 1.366 334 D HN 0.392 nan 8.370 nan 0.000 0.490 335 D N 0.888 121.206 120.400 -0.137 0.000 2.198 335 D HA 0.434 5.073 4.640 -0.001 0.000 0.245 335 D C -0.157 176.034 176.300 -0.181 0.000 1.079 335 D CA -0.225 53.691 54.000 -0.141 0.000 0.854 335 D CB 1.659 42.399 40.800 -0.100 0.000 1.148 335 D HN 0.133 nan 8.370 nan 0.000 0.456 336 I N 1.265 121.658 120.570 -0.296 0.000 2.530 336 I HA 0.307 4.476 4.170 -0.001 0.000 0.297 336 I C -0.286 175.536 176.117 -0.492 0.000 1.011 336 I CA -1.054 60.039 61.300 -0.345 0.000 1.107 336 I CB 2.209 40.017 38.000 -0.320 0.000 1.285 336 I HN 0.024 nan 8.210 nan 0.000 0.436 337 V N 6.534 126.286 119.914 -0.270 0.000 2.628 337 V HA 0.553 4.673 4.120 -0.001 0.000 0.306 337 V C -0.800 175.216 176.094 -0.131 0.000 1.045 337 V CA -0.684 61.492 62.300 -0.208 0.000 0.905 337 V CB 2.245 34.008 31.823 -0.100 0.000 0.997 337 V HN 0.411 nan 8.190 nan 0.000 0.436 338 V N 5.818 125.686 119.914 -0.077 0.000 2.389 338 V HA 0.391 4.511 4.120 -0.001 0.000 0.264 338 V C -0.344 175.749 176.094 -0.000 0.000 1.049 338 V CA -0.078 62.221 62.300 -0.001 0.000 0.932 338 V CB 1.031 32.895 31.823 0.069 0.000 1.011 338 V HN 0.955 nan 8.190 nan 0.000 0.475 339 D N 4.024 124.422 120.400 -0.003 0.000 2.696 339 D HA 0.357 4.997 4.640 -0.001 0.000 0.251 339 D C 0.112 176.413 176.300 0.001 0.000 1.188 339 D CA -0.285 53.715 54.000 -0.000 0.000 0.876 339 D CB 1.081 41.880 40.800 -0.002 0.000 1.334 339 D HN 0.550 nan 8.370 nan 0.000 0.540 340 E N 2.656 122.858 120.200 0.003 0.000 2.416 340 E HA -0.193 4.156 4.350 -0.001 0.000 0.249 340 E C 0.822 177.422 176.600 -0.001 0.000 1.124 340 E CA 0.911 57.312 56.400 0.002 0.000 0.732 340 E CB -1.781 27.920 29.700 0.001 0.000 1.286 340 E HN 1.061 nan 8.360 nan 0.000 0.394 341 G N 0.070 108.872 108.800 0.003 0.000 2.187 341 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.261 341 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.261 341 G C 0.229 175.122 174.900 -0.011 0.000 1.000 341 G CA 1.490 46.591 45.100 0.001 0.000 0.718 341 G HN 0.466 nan 8.290 nan 0.000 0.519 342 K N -0.689 119.700 120.400 -0.019 0.000 2.480 342 K HA 0.637 4.956 4.320 -0.001 0.000 0.258 342 K C 0.579 177.144 176.600 -0.059 0.000 0.990 342 K CA -0.305 55.950 56.287 -0.053 0.000 0.857 342 K CB 1.217 33.684 32.500 -0.054 0.000 1.384 342 K HN 0.391 nan 8.250 nan 0.000 0.446 343 G N 1.294 110.004 108.800 -0.149 0.000 2.415 343 G HA2 0.386 4.346 3.960 -0.001 0.000 0.269 343 G HA3 0.386 4.346 3.960 -0.001 0.000 0.269 343 G C -1.095 173.848 174.900 0.072 0.000 1.209 343 G CA -0.296 44.735 45.100 -0.115 0.000 0.835 343 G HN 0.564 nan 8.290 nan 0.000 0.534 344 R N 1.666 122.299 120.500 0.222 0.000 2.514 344 R HA 0.287 4.626 4.340 -0.001 0.000 0.296 344 R C -0.172 176.210 176.300 0.136 0.000 1.012 344 R CA -0.785 55.461 56.100 0.243 0.000 0.897 344 R CB 1.189 31.540 30.300 0.085 0.000 1.184 344 R HN 0.547 nan 8.270 nan 0.000 0.440 345 R N 4.438 124.944 120.500 0.010 0.000 2.421 345 R HA 0.069 4.409 4.340 -0.001 0.000 0.305 345 R C 0.741 176.969 176.300 -0.120 0.000 1.039 345 R CA 0.124 56.113 56.100 -0.186 0.000 1.003 345 R CB 0.658 30.718 30.300 -0.398 0.000 0.959 345 R HN 0.652 nan 8.270 nan 0.000 0.427 346 L N 1.644 122.798 121.223 -0.116 0.000 2.209 346 L HA -0.016 4.323 4.340 -0.001 0.000 0.207 346 L C 1.007 177.817 176.870 -0.100 0.000 1.094 346 L CA 0.791 55.576 54.840 -0.091 0.000 0.790 346 L CB -0.033 41.977 42.059 -0.082 0.000 0.932 346 L HN 0.648 nan 8.230 nan 0.000 0.447 347 T N -2.295 112.184 114.554 -0.126 0.000 2.799 347 T HA 0.328 4.678 4.350 -0.001 0.000 0.286 347 T C 0.216 174.826 174.700 -0.149 0.000 0.973 347 T CA -0.694 61.329 62.100 -0.127 0.000 1.035 347 T CB 1.769 70.551 68.868 -0.143 0.000 0.932 347 T HN 0.073 nan 8.240 nan 0.000 0.469 348 K N 1.089 121.418 120.400 -0.118 0.000 2.469 348 K HA 0.459 4.778 4.320 -0.001 0.000 0.204 348 K C 0.810 177.359 176.600 -0.085 0.000 1.047 348 K CA -0.478 55.742 56.287 -0.112 0.000 1.072 348 K CB 0.828 33.278 32.500 -0.082 0.000 0.863 348 K HN 0.792 nan 8.250 nan 0.000 0.530 349 A N 1.944 124.708 122.820 -0.094 0.000 2.520 349 A HA -0.019 4.301 4.320 -0.001 0.000 0.235 349 A C 0.186 177.725 177.584 -0.075 0.000 1.065 349 A CA -0.044 51.959 52.037 -0.058 0.000 0.764 349 A CB 0.047 18.931 19.000 -0.192 0.000 1.002 349 A HN 0.318 nan 8.150 nan 0.000 0.502 350 E N 0.602 120.838 120.200 0.061 0.000 2.765 350 E HA -0.078 4.271 4.350 -0.001 0.000 0.256 350 E C 0.839 177.447 176.600 0.012 0.000 0.935 350 E CA 1.014 57.461 56.400 0.078 0.000 0.954 350 E CB 0.134 29.957 29.700 0.205 0.000 0.908 350 E HN 0.554 nan 8.360 nan 0.000 0.500 351 R N 2.716 123.220 120.500 0.007 0.000 2.282 351 R HA 0.085 4.424 4.340 -0.001 0.000 0.195 351 R C -0.055 176.335 176.300 0.150 0.000 0.909 351 R CA -0.167 55.946 56.100 0.023 0.000 1.039 351 R CB 0.352 30.632 30.300 -0.033 0.000 1.015 351 R HN 0.502 nan 8.270 nan 0.000 0.513 352 E N 1.358 121.620 120.200 0.105 0.000 2.404 352 E HA -0.039 4.310 4.350 -0.001 0.000 0.261 352 E C -0.300 176.292 176.600 -0.014 0.000 1.074 352 E CA -0.352 56.094 56.400 0.078 0.000 0.917 352 E CB 0.624 30.335 29.700 0.018 0.000 0.965 352 E HN -0.084 nan 8.360 nan 0.000 0.433 353 L N 3.076 124.098 121.223 -0.335 0.000 2.477 353 L HA 0.120 4.459 4.340 -0.001 0.000 0.272 353 L C -0.401 176.310 176.870 -0.265 0.000 1.157 353 L CA 0.665 55.093 54.840 -0.686 0.000 0.889 353 L CB -0.124 41.296 42.059 -1.066 0.000 1.158 353 L HN 0.362 nan 8.230 nan 0.000 0.473 354 I N 6.150 126.637 120.570 -0.138 0.000 2.441 354 I HA 0.371 4.541 4.170 -0.001 0.000 0.295 354 I C -0.555 175.524 176.117 -0.064 0.000 0.994 354 I CA -0.700 60.564 61.300 -0.060 0.000 1.144 354 I CB 1.700 39.710 38.000 0.016 0.000 1.314 354 I HN 0.412 nan 8.210 nan 0.000 0.445 355 I N 6.879 127.411 120.570 -0.063 0.000 2.406 355 I HA 0.462 4.631 4.170 -0.001 0.000 0.290 355 I C -0.010 176.083 176.117 -0.039 0.000 0.999 355 I CA -0.411 60.859 61.300 -0.050 0.000 1.124 355 I CB 1.527 39.493 38.000 -0.056 0.000 1.289 355 I HN 0.419 nan 8.210 nan 0.000 0.441 356 L N 0.000 121.206 121.223 -0.029 0.000 2.949 356 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 356 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 356 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 356 L HN 0.000 nan 8.230 nan 0.000 0.502