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 2a8y_1_K DATA FIRST_RESID 1 DATA SEQUENCE MIEQNEKASI GIIGGSGLYD PGIFSESKEI KVYTPYGQPS DFITIGKIGN DATA SEQUENCE KSVAFLPRHG RGHRIPPHKI NYRANIWALK ELGVRWVISV SAVGSLRMDY DATA SEQUENCE KLGDFVIPDQ FIDMTKNREY SFFDGPVVAH VSMADPFCNS LRKLAIETAK DATA SEQUENCE ELNIKTHESG TYICIEGPRF STRAESRTWR EVYKADIIGM TLVPEVNLAc DATA SEQUENCE EAQMCYATIA MVTDYDVFAE IPVTAEEVTR VMAENTEKAK KLLYALIQKL DATA SEQUENCE PEKPXXXXXX XcNSLKTALV 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 0.000 176.058 176.300 -0.403 0.000 1.140 1 M CA 0.000 55.032 55.300 -0.447 0.000 0.988 1 M CB 0.000 32.233 32.600 -0.612 0.000 1.302 2 I N 1.278 121.624 120.570 -0.374 0.000 2.608 2 I HA 0.473 4.643 4.170 -0.001 0.000 0.295 2 I C 0.456 176.536 176.117 -0.063 0.000 1.049 2 I CA -0.347 60.838 61.300 -0.192 0.000 1.063 2 I CB 1.818 39.731 38.000 -0.144 0.000 1.248 2 I HN 0.203 nan 8.210 nan 0.000 0.424 3 E N 4.414 124.590 120.200 -0.040 0.000 2.194 3 E HA 0.302 4.652 4.350 -0.001 0.000 0.284 3 E C -0.290 176.315 176.600 0.009 0.000 1.035 3 E CA -0.742 55.651 56.400 -0.012 0.000 0.836 3 E CB 0.874 30.564 29.700 -0.017 0.000 1.070 3 E HN 0.460 nan 8.360 nan 0.000 0.401 4 Q N 1.877 121.692 119.800 0.025 0.000 2.349 4 Q HA 0.201 4.541 4.340 -0.001 0.000 0.254 4 Q C 0.408 176.421 176.000 0.021 0.000 0.980 4 Q CA 0.035 55.859 55.803 0.035 0.000 0.924 4 Q CB 0.814 29.584 28.738 0.052 0.000 1.209 4 Q HN 0.725 nan 8.270 nan 0.000 0.445 5 N N 2.055 120.767 118.700 0.019 0.000 2.416 5 N HA -0.036 4.704 4.740 -0.001 0.000 0.177 5 N C -0.381 175.141 175.510 0.020 0.000 1.036 5 N CA 0.435 53.494 53.050 0.016 0.000 0.901 5 N CB 0.131 38.626 38.487 0.013 0.000 0.976 5 N HN 0.405 nan 8.380 nan 0.000 0.444 6 E N 0.699 120.915 120.200 0.026 0.000 2.398 6 E HA 0.196 4.546 4.350 -0.001 0.000 0.263 6 E C -0.481 176.137 176.600 0.031 0.000 1.046 6 E CA 0.320 56.738 56.400 0.030 0.000 0.908 6 E CB 0.930 30.651 29.700 0.035 0.000 0.963 6 E HN 0.343 nan 8.360 nan 0.000 0.431 7 K N 0.208 120.629 120.400 0.035 0.000 2.464 7 K HA 0.740 5.060 4.320 -0.001 0.000 0.253 7 K C -1.252 175.380 176.600 0.054 0.000 0.933 7 K CA -0.751 55.559 56.287 0.038 0.000 0.801 7 K CB 2.417 34.936 32.500 0.031 0.000 1.271 7 K HN 0.513 nan 8.250 nan 0.000 0.430 8 A N 0.472 123.329 122.820 0.062 0.000 2.520 8 A HA 0.435 4.755 4.320 -0.001 0.000 0.298 8 A C 0.090 177.728 177.584 0.090 0.000 1.051 8 A CA -0.627 51.461 52.037 0.084 0.000 0.690 8 A CB 1.391 20.454 19.000 0.105 0.000 1.281 8 A HN 0.720 nan 8.150 nan 0.000 0.402 9 S N 0.797 116.564 115.700 0.111 0.000 2.517 9 S HA 0.390 4.860 4.470 -0.001 0.000 0.214 9 S C 0.313 175.052 174.600 0.232 0.000 0.991 9 S CA 0.341 58.632 58.200 0.152 0.000 0.906 9 S CB -0.329 62.974 63.200 0.172 0.000 0.789 9 S HN 0.555 nan 8.310 nan 0.000 0.513 10 I N 1.358 122.036 120.570 0.181 0.000 2.498 10 I HA 0.639 4.808 4.170 -0.001 0.000 0.290 10 I C 0.012 176.217 176.117 0.148 0.000 1.032 10 I CA -0.915 60.494 61.300 0.182 0.000 1.073 10 I CB 2.165 40.206 38.000 0.068 0.000 1.251 10 I HN 0.211 nan 8.210 nan 0.000 0.426 11 G N 6.437 115.327 108.800 0.150 0.000 2.513 11 G HA2 0.789 4.749 3.960 -0.001 0.000 0.317 11 G HA3 0.789 4.749 3.960 -0.001 0.000 0.317 11 G C -1.031 173.932 174.900 0.104 0.000 1.277 11 G CA -0.443 44.734 45.100 0.128 0.000 0.955 11 G HN 0.454 nan 8.290 nan 0.000 0.484 12 I N 1.982 122.625 120.570 0.122 0.000 2.406 12 I HA 0.379 4.548 4.170 -0.001 0.000 0.290 12 I C -0.434 175.680 176.117 -0.006 0.000 0.999 12 I CA -0.625 60.748 61.300 0.121 0.000 1.124 12 I CB 2.087 40.271 38.000 0.307 0.000 1.289 12 I HN 0.196 nan 8.210 nan 0.000 0.441 13 I N 5.533 126.079 120.570 -0.040 0.000 2.354 13 I HA 0.375 4.544 4.170 -0.001 0.000 0.286 13 I C 0.615 176.693 176.117 -0.065 0.000 1.007 13 I CA -0.365 60.852 61.300 -0.139 0.000 1.167 13 I CB 1.518 39.491 38.000 -0.045 0.000 1.320 13 I HN 0.617 nan 8.210 nan 0.000 0.458 14 G N 3.967 112.680 108.800 -0.146 0.000 2.356 14 G HA2 0.571 4.531 3.960 -0.001 0.000 0.298 14 G HA3 0.571 4.531 3.960 -0.001 0.000 0.298 14 G C 0.159 175.126 174.900 0.113 0.000 1.145 14 G CA -0.255 44.929 45.100 0.141 0.000 0.850 14 G HN 0.697 nan 8.290 nan 0.000 0.487 15 G N 0.188 109.104 108.800 0.193 0.000 2.849 15 G HA2 0.458 4.418 3.960 -0.001 0.000 0.174 15 G HA3 0.458 4.418 3.960 -0.001 0.000 0.174 15 G C 0.303 175.412 174.900 0.349 0.000 1.370 15 G CA -0.344 44.907 45.100 0.252 0.000 1.040 15 G HN 0.722 nan 8.290 nan 0.000 0.582 16 S N -0.483 115.440 115.700 0.372 0.000 2.552 16 S HA 0.376 4.845 4.470 -0.001 0.000 0.289 16 S C 1.387 176.143 174.600 0.260 0.000 1.304 16 S CA 1.052 59.452 58.200 0.333 0.000 1.063 16 S CB 0.590 63.955 63.200 0.275 0.000 0.848 16 S HN 1.938 nan 8.310 nan 0.000 0.499 17 G N 0.225 109.181 108.800 0.260 0.000 2.189 17 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.267 17 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.267 17 G C 0.184 175.212 174.900 0.212 0.000 0.975 17 G CA 0.286 45.505 45.100 0.198 0.000 0.644 17 G HN 1.550 nan 8.290 nan 0.000 0.537 18 L N -1.404 119.980 121.223 0.268 0.000 2.960 18 L HA 0.775 5.115 4.340 -0.001 0.000 0.274 18 L C 1.117 178.203 176.870 0.359 0.000 1.327 18 L CA 0.346 55.344 54.840 0.263 0.000 0.860 18 L CB -0.826 41.386 42.059 0.257 0.000 1.239 18 L HN 0.444 nan 8.230 nan 0.000 0.551 19 Y N 0.529 120.971 120.300 0.237 0.000 2.263 19 Y HA 0.240 4.790 4.550 -0.001 0.000 0.292 19 Y C 1.262 177.289 175.900 0.212 0.000 1.130 19 Y CA 1.517 59.782 58.100 0.275 0.000 1.179 19 Y CB 0.288 38.859 38.460 0.184 0.000 0.998 19 Y HN 0.552 nan 8.280 nan 0.000 0.532 20 D N 1.569 122.000 120.400 0.052 0.000 2.460 20 D HA 0.263 4.903 4.640 -0.001 0.000 0.232 20 D C -1.854 174.331 176.300 -0.191 0.000 1.079 20 D CA -1.418 52.502 54.000 -0.133 0.000 0.864 20 D CB 0.182 40.995 40.800 0.022 0.000 1.048 20 D HN 0.206 nan 8.370 nan 0.000 0.523 21 P HA 0.024 nan 4.420 nan 0.000 0.225 21 P C 1.262 178.435 177.300 -0.212 0.000 1.148 21 P CA 1.227 64.098 63.100 -0.382 0.000 0.779 21 P CB -0.030 31.216 31.700 -0.756 0.000 0.780 22 G N 1.531 110.233 108.800 -0.162 0.000 2.366 22 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.299 22 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.299 22 G C 0.638 175.460 174.900 -0.129 0.000 1.020 22 G CA 0.672 45.710 45.100 -0.103 0.000 1.026 22 G HN 0.599 nan 8.290 nan 0.000 0.512 23 I N -5.313 115.149 120.570 -0.180 0.000 4.655 23 I HA 0.501 4.671 4.170 -0.001 0.000 0.333 23 I C 0.315 176.311 176.117 -0.203 0.000 1.312 23 I CA -0.648 60.540 61.300 -0.186 0.000 1.270 23 I CB 0.297 38.131 38.000 -0.278 0.000 1.318 23 I HN -0.054 nan 8.210 nan 0.000 0.456 24 F N 2.747 122.682 119.950 -0.025 0.000 2.375 24 F HA 0.381 4.908 4.527 -0.001 0.000 0.333 24 F C 1.807 177.606 175.800 -0.003 0.000 1.104 24 F CA 0.253 58.249 58.000 -0.007 0.000 1.149 24 F CB 1.700 40.677 39.000 -0.039 0.000 1.190 24 F HN 0.045 nan 8.300 nan 0.000 0.533 25 S N -0.171 115.664 115.700 0.225 0.000 2.502 25 S HA 0.393 4.863 4.470 -0.001 0.000 0.228 25 S C 0.426 175.087 174.600 0.102 0.000 1.061 25 S CA 0.471 58.745 58.200 0.122 0.000 0.935 25 S CB -0.258 63.001 63.200 0.098 0.000 0.809 25 S HN 0.676 nan 8.310 nan 0.000 0.510 26 E N 0.526 120.798 120.200 0.120 0.000 2.321 26 E HA 0.713 5.063 4.350 -0.001 0.000 0.278 26 E C -0.580 176.033 176.600 0.022 0.000 0.902 26 E CA -0.486 55.947 56.400 0.055 0.000 0.758 26 E CB 1.747 31.473 29.700 0.043 0.000 1.213 26 E HN 0.835 nan 8.360 nan 0.000 0.426 27 S N 0.005 115.661 115.700 -0.072 0.000 2.636 27 S HA 0.844 5.313 4.470 -0.001 0.000 0.268 27 S C -0.905 173.600 174.600 -0.159 0.000 1.159 27 S CA -0.366 57.706 58.200 -0.214 0.000 0.815 27 S CB 1.388 64.242 63.200 -0.578 0.000 1.130 27 S HN 1.281 nan 8.310 nan 0.000 0.471 28 K N -0.118 120.180 120.400 -0.169 0.000 2.533 28 K HA 0.627 4.947 4.320 -0.001 0.000 0.272 28 K C -1.636 174.925 176.600 -0.066 0.000 0.985 28 K CA -0.902 55.334 56.287 -0.086 0.000 0.876 28 K CB 1.826 34.305 32.500 -0.035 0.000 1.452 28 K HN 0.653 nan 8.250 nan 0.000 0.439 29 E N 2.007 122.210 120.200 0.006 0.000 2.166 29 E HA 0.401 4.751 4.350 -0.001 0.000 0.275 29 E C -0.456 176.276 176.600 0.221 0.000 0.941 29 E CA -0.883 55.584 56.400 0.112 0.000 0.784 29 E CB 1.649 31.402 29.700 0.087 0.000 1.115 29 E HN 0.541 nan 8.360 nan 0.000 0.399 30 I N -1.215 119.479 120.570 0.208 0.000 2.892 30 I HA 0.533 4.702 4.170 -0.001 0.000 0.306 30 I C -0.728 175.399 176.117 0.016 0.000 1.078 30 I CA -1.221 60.158 61.300 0.132 0.000 1.032 30 I CB 1.910 39.948 38.000 0.064 0.000 1.229 30 I HN 0.123 nan 8.210 nan 0.000 0.435 31 K N 3.223 123.567 120.400 -0.095 0.000 2.183 31 K HA 0.656 4.975 4.320 -0.001 0.000 0.274 31 K C -1.240 175.312 176.600 -0.081 0.000 1.009 31 K CA -0.701 55.444 56.287 -0.237 0.000 0.888 31 K CB 2.251 34.571 32.500 -0.300 0.000 1.078 31 K HN 0.442 nan 8.250 nan 0.000 0.459 32 V N 3.966 123.842 119.914 -0.063 0.000 2.448 32 V HA 0.135 4.255 4.120 -0.001 0.000 0.295 32 V C -0.699 175.416 176.094 0.035 0.000 1.025 32 V CA -1.049 61.267 62.300 0.026 0.000 0.859 32 V CB 0.905 32.759 31.823 0.051 0.000 0.988 32 V HN 0.640 nan 8.190 nan 0.000 0.431 33 Y N 4.483 124.791 120.300 0.013 0.000 2.511 33 Y HA 0.447 4.997 4.550 -0.000 0.000 0.332 33 Y C 0.600 176.530 175.900 0.049 0.000 1.177 33 Y CA 0.718 58.820 58.100 0.004 0.000 1.422 33 Y CB 0.871 39.336 38.460 0.008 0.000 1.271 33 Y HN 0.821 nan 8.280 nan 0.000 0.550 34 T N 5.024 118.930 114.554 -1.080 0.000 2.900 34 T HA 0.402 4.752 4.350 -0.001 0.000 0.303 34 T C -2.573 171.286 174.700 -1.400 0.000 1.142 34 T CA -1.952 59.541 62.100 -1.011 0.000 1.007 34 T CB 2.253 70.875 68.868 -0.411 0.000 1.156 34 T HN 0.440 nan 8.240 nan 0.000 0.490 35 P HA 0.137 nan 4.420 nan 0.000 0.245 35 P C 0.154 176.878 177.300 -0.959 0.000 1.212 35 P CA 0.282 62.779 63.100 -1.004 0.000 0.774 35 P CB -0.254 30.817 31.700 -1.049 0.000 0.999 36 Y N -0.301 119.684 120.300 -0.525 0.000 2.507 36 Y HA 0.385 4.935 4.550 -0.000 0.000 0.254 36 Y C 1.793 177.538 175.900 -0.258 0.000 1.171 36 Y CA 0.404 58.319 58.100 -0.309 0.000 1.238 36 Y CB 0.235 38.564 38.460 -0.219 0.000 1.148 36 Y HN 0.076 nan 8.280 nan 0.000 0.525 37 G N 0.291 108.948 108.800 -0.239 0.000 2.484 37 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.225 37 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.225 37 G C -0.828 173.974 174.900 -0.162 0.000 1.250 37 G CA -0.947 44.044 45.100 -0.181 0.000 0.926 37 G HN 0.031 nan 8.290 nan 0.000 0.581 38 Q N 1.382 121.112 119.800 -0.116 0.000 2.293 38 Q HA 0.375 4.715 4.340 -0.001 0.000 0.263 38 Q C -2.120 173.824 176.000 -0.093 0.000 1.002 38 Q CA -1.064 54.675 55.803 -0.107 0.000 0.910 38 Q CB 1.020 29.707 28.738 -0.085 0.000 1.185 38 Q HN 0.298 nan 8.270 nan 0.000 0.401 39 P HA 0.071 nan 4.420 nan 0.000 0.273 39 P C 0.523 177.778 177.300 -0.076 0.000 1.250 39 P CA -0.081 62.975 63.100 -0.074 0.000 0.793 39 P CB 0.651 32.319 31.700 -0.053 0.000 1.011 40 S N -1.091 114.554 115.700 -0.092 0.000 2.419 40 S HA -0.098 4.371 4.470 -0.001 0.000 0.235 40 S C 0.619 175.226 174.600 0.012 0.000 1.019 40 S CA 1.500 59.653 58.200 -0.078 0.000 0.982 40 S CB -0.465 62.658 63.200 -0.129 0.000 0.789 40 S HN 0.615 nan 8.310 nan 0.000 0.490 41 D N -2.271 118.157 120.400 0.046 0.000 2.738 41 D HA 0.310 4.950 4.640 -0.001 0.000 0.308 41 D C -1.329 175.083 176.300 0.186 0.000 1.311 41 D CA -0.830 53.281 54.000 0.185 0.000 0.799 41 D CB 0.176 41.113 40.800 0.229 0.000 1.332 41 D HN -0.102 nan 8.370 nan 0.000 0.441 42 F N 0.728 120.700 119.950 0.037 0.000 2.545 42 F HA 0.308 4.835 4.527 -0.001 0.000 0.348 42 F C 1.094 176.905 175.800 0.018 0.000 1.163 42 F CA 0.171 58.188 58.000 0.027 0.000 1.331 42 F CB 0.262 39.284 39.000 0.036 0.000 1.138 42 F HN 0.107 nan 8.300 nan 0.000 0.602 43 I N 1.380 122.053 120.570 0.171 0.000 2.428 43 I HA 0.206 4.375 4.170 -0.001 0.000 0.296 43 I C -0.009 176.177 176.117 0.114 0.000 0.985 43 I CA -0.356 61.010 61.300 0.110 0.000 1.260 43 I CB 1.322 39.361 38.000 0.064 0.000 1.389 43 I HN 0.440 nan 8.210 nan 0.000 0.484 44 T N 6.947 121.565 114.554 0.107 0.000 2.749 44 T HA 0.523 4.873 4.350 -0.001 0.000 0.287 44 T C -0.413 174.207 174.700 -0.133 0.000 0.970 44 T CA -0.208 61.858 62.100 -0.057 0.000 0.980 44 T CB 0.821 69.625 68.868 -0.106 0.000 0.924 44 T HN 0.339 nan 8.240 nan 0.000 0.456 45 I N 2.512 122.961 120.570 -0.202 0.000 2.509 45 I HA 0.787 4.957 4.170 -0.001 0.000 0.293 45 I C -0.084 175.926 176.117 -0.179 0.000 1.020 45 I CA -0.115 61.126 61.300 -0.098 0.000 1.088 45 I CB 1.362 39.368 38.000 0.009 0.000 1.267 45 I HN 0.780 nan 8.210 nan 0.000 0.430 46 G N 3.992 112.820 108.800 0.046 0.000 2.559 46 G HA2 0.589 4.548 3.960 -0.001 0.000 0.291 46 G HA3 0.589 4.548 3.960 -0.001 0.000 0.291 46 G C -1.767 173.308 174.900 0.292 0.000 1.424 46 G CA -0.408 44.775 45.100 0.138 0.000 0.786 46 G HN 0.689 nan 8.290 nan 0.000 0.485 47 K N -0.186 120.335 120.400 0.203 0.000 2.156 47 K HA 0.854 5.174 4.320 -0.001 0.000 0.271 47 K C -0.479 176.190 176.600 0.115 0.000 0.995 47 K CA -0.531 55.836 56.287 0.134 0.000 0.890 47 K CB 1.151 33.699 32.500 0.080 0.000 1.073 47 K HN 0.648 nan 8.250 nan 0.000 0.454 48 I N 2.103 122.691 120.570 0.031 0.000 2.534 48 I HA 0.525 4.695 4.170 -0.001 0.000 0.288 48 I C 1.010 177.068 176.117 -0.098 0.000 1.077 48 I CA -0.355 60.916 61.300 -0.049 0.000 1.051 48 I CB 1.838 39.741 38.000 -0.162 0.000 1.234 48 I HN 1.105 nan 8.210 nan 0.000 0.425 49 G N 4.176 112.923 108.800 -0.089 0.000 2.596 49 G HA2 -0.418 3.542 3.960 -0.001 0.000 0.295 49 G HA3 -0.418 3.542 3.960 -0.001 0.000 0.295 49 G C 0.532 175.402 174.900 -0.051 0.000 1.240 49 G CA 0.657 45.700 45.100 -0.093 0.000 0.985 49 G HN 0.877 nan 8.290 nan 0.000 0.555 50 N N 0.651 119.319 118.700 -0.054 0.000 2.276 50 N HA 0.388 5.128 4.740 -0.001 0.000 0.212 50 N C 0.620 176.119 175.510 -0.018 0.000 1.127 50 N CA 1.391 54.425 53.050 -0.026 0.000 0.834 50 N CB -0.074 38.399 38.487 -0.023 0.000 1.014 50 N HN 0.659 nan 8.380 nan 0.000 0.491 51 K N 0.080 120.462 120.400 -0.031 0.000 2.207 51 K HA 0.433 4.753 4.320 -0.001 0.000 0.255 51 K C -0.792 175.823 176.600 0.025 0.000 0.941 51 K CA -0.503 55.778 56.287 -0.011 0.000 0.825 51 K CB 1.792 34.260 32.500 -0.053 0.000 1.119 51 K HN 0.153 nan 8.250 nan 0.000 0.430 52 S N 1.685 117.417 115.700 0.053 0.000 2.452 52 S HA 0.397 4.867 4.470 -0.001 0.000 0.284 52 S C -0.488 174.180 174.600 0.112 0.000 1.171 52 S CA -0.613 57.640 58.200 0.088 0.000 1.064 52 S CB 0.307 63.553 63.200 0.077 0.000 0.967 52 S HN 0.289 nan 8.310 nan 0.000 0.484 53 V N 3.905 123.926 119.914 0.178 0.000 2.604 53 V HA 0.830 4.949 4.120 -0.001 0.000 0.305 53 V C 0.140 176.434 176.094 0.333 0.000 1.043 53 V CA -0.858 61.569 62.300 0.212 0.000 0.888 53 V CB 1.583 33.487 31.823 0.134 0.000 0.995 53 V HN 1.025 nan 8.190 nan 0.000 0.429 54 A N 4.115 127.098 122.820 0.272 0.000 2.318 54 A HA 0.881 5.201 4.320 -0.001 0.000 0.324 54 A C -1.255 176.535 177.584 0.343 0.000 1.170 54 A CA -0.393 51.803 52.037 0.264 0.000 0.810 54 A CB 0.976 20.068 19.000 0.152 0.000 1.198 54 A HN 0.844 nan 8.150 nan 0.000 0.484 55 F N 2.385 122.466 119.950 0.219 0.000 2.520 55 F HA 0.738 5.265 4.527 -0.001 0.000 0.322 55 F C -1.205 174.648 175.800 0.088 0.000 1.103 55 F CA -1.047 57.063 58.000 0.183 0.000 0.926 55 F CB 1.595 40.790 39.000 0.325 0.000 1.154 55 F HN 0.551 nan 8.300 nan 0.000 0.453 56 L N 8.386 129.023 121.223 -0.976 0.000 2.439 56 L HA 0.621 4.961 4.340 -0.001 0.000 0.270 56 L C -2.770 173.487 176.870 -1.022 0.000 0.972 56 L CA -2.048 52.351 54.840 -0.736 0.000 0.836 56 L CB 2.728 44.596 42.059 -0.318 0.000 1.255 56 L HN 0.420 nan 8.230 nan 0.000 0.404 57 P HA 0.243 nan 4.420 nan 0.000 0.292 57 P C -0.263 176.928 177.300 -0.181 0.000 1.326 57 P CA -0.626 62.300 63.100 -0.290 0.000 0.787 57 P CB 1.133 32.880 31.700 0.079 0.000 0.903 58 R N 3.630 123.987 120.500 -0.238 0.000 2.193 58 R HA -0.104 4.236 4.340 -0.001 0.000 0.229 58 R C 0.829 176.871 176.300 -0.430 0.000 1.110 58 R CA 1.157 57.050 56.100 -0.346 0.000 0.988 58 R CB -0.715 29.345 30.300 -0.400 0.000 0.871 58 R HN 0.507 nan 8.270 nan 0.000 0.458 59 H N 0.466 119.429 119.070 -0.180 0.000 2.539 59 H HA 0.234 4.789 4.556 -0.000 0.000 0.269 59 H C 1.019 176.271 175.328 -0.127 0.000 0.980 59 H CA 0.714 56.601 56.048 -0.267 0.000 1.152 59 H CB 0.386 29.719 29.762 -0.716 0.000 1.407 59 H HN 0.512 nan 8.280 nan 0.000 0.564 60 G N 0.665 109.510 108.800 0.075 0.000 2.796 60 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.226 60 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.226 60 G C 0.099 175.122 174.900 0.206 0.000 1.381 60 G CA -0.183 45.011 45.100 0.156 0.000 0.867 60 G HN 0.728 nan 8.290 nan 0.000 0.552 61 R N -0.207 120.383 120.500 0.150 0.000 2.538 61 R HA 0.628 4.968 4.340 -0.001 0.000 0.282 61 R C 2.289 178.458 176.300 -0.219 0.000 1.009 61 R CA 1.517 57.487 56.100 -0.216 0.000 1.063 61 R CB -0.569 29.694 30.300 -0.062 0.000 0.945 61 R HN 2.859 nan 8.270 nan 0.000 0.414 62 G N 0.811 109.384 108.800 -0.378 0.000 2.168 62 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.257 62 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.257 62 G C 0.523 175.438 174.900 0.025 0.000 0.997 62 G CA 1.445 46.454 45.100 -0.152 0.000 0.708 62 G HN 2.465 nan 8.290 nan 0.000 0.520 63 H N -0.974 118.065 119.070 -0.052 0.000 2.604 63 H HA -0.263 4.293 4.556 -0.000 0.000 0.321 63 H C 1.911 177.240 175.328 0.002 0.000 1.132 63 H CA 1.642 57.700 56.048 0.017 0.000 1.129 63 H CB -0.393 29.343 29.762 -0.044 0.000 1.526 63 H HN 0.885 nan 8.280 nan 0.000 0.415 64 R N 0.466 121.030 120.500 0.107 0.000 2.276 64 R HA 0.162 4.502 4.340 -0.001 0.000 0.196 64 R C 0.171 176.507 176.300 0.059 0.000 0.961 64 R CA 0.845 56.987 56.100 0.071 0.000 1.024 64 R CB 0.579 30.896 30.300 0.029 0.000 0.940 64 R HN 0.339 nan 8.270 nan 0.000 0.480 65 I N 3.548 124.154 120.570 0.062 0.000 2.389 65 I HA 0.375 4.544 4.170 -0.001 0.000 0.288 65 I C -2.306 173.868 176.117 0.095 0.000 0.999 65 I CA -3.082 58.226 61.300 0.012 0.000 1.129 65 I CB 2.033 39.994 38.000 -0.066 0.000 1.288 65 I HN -0.079 nan 8.210 nan 0.000 0.444 66 P HA 0.266 nan 4.420 nan 0.000 0.276 66 P C -2.386 174.943 177.300 0.048 0.000 1.252 66 P CA -1.682 61.473 63.100 0.092 0.000 0.802 66 P CB 0.550 32.279 31.700 0.047 0.000 1.035 67 P HA -0.209 nan 4.420 nan 0.000 0.216 67 P C 1.486 178.893 177.300 0.179 0.000 1.153 67 P CA 1.795 65.020 63.100 0.208 0.000 0.858 67 P CB -0.607 31.261 31.700 0.279 0.000 0.789 68 H N -1.577 117.548 119.070 0.092 0.000 2.546 68 H HA 0.132 4.687 4.556 -0.000 0.000 0.277 68 H C 0.891 176.244 175.328 0.042 0.000 1.004 68 H CA 0.871 56.960 56.048 0.069 0.000 1.231 68 H CB -0.311 29.471 29.762 0.033 0.000 1.382 68 H HN 0.076 nan 8.280 nan 0.000 0.580 69 K N 0.910 121.090 120.400 -0.367 0.000 2.374 69 K HA 0.295 4.615 4.320 -0.001 0.000 0.202 69 K C 0.596 177.056 176.600 -0.234 0.000 1.040 69 K CA -0.396 55.722 56.287 -0.282 0.000 1.085 69 K CB 0.987 33.278 32.500 -0.348 0.000 0.873 69 K HN 0.275 nan 8.250 nan 0.000 0.539 70 I N 2.481 122.870 120.570 -0.302 0.000 2.648 70 I HA -0.070 4.100 4.170 -0.001 0.000 0.284 70 I C 0.850 176.661 176.117 -0.511 0.000 1.153 70 I CA -0.067 60.915 61.300 -0.529 0.000 1.426 70 I CB 0.256 37.669 38.000 -0.978 0.000 1.381 70 I HN -0.057 nan 8.210 nan 0.000 0.571 71 N N 6.132 124.602 118.700 -0.383 0.000 2.968 71 N HA 0.056 4.796 4.740 -0.001 0.000 0.271 71 N C 0.508 175.866 175.510 -0.254 0.000 1.174 71 N CA 0.125 53.033 53.050 -0.236 0.000 1.096 71 N CB 0.053 38.448 38.487 -0.152 0.000 1.403 71 N HN 0.379 nan 8.380 nan 0.000 0.522 72 Y N 1.304 121.490 120.300 -0.189 0.000 2.224 72 Y HA -0.113 4.437 4.550 -0.001 0.000 0.289 72 Y C 2.230 178.006 175.900 -0.205 0.000 1.146 72 Y CA 1.228 59.211 58.100 -0.196 0.000 1.182 72 Y CB 0.130 38.440 38.460 -0.250 0.000 0.983 72 Y HN 0.350 nan 8.280 nan 0.000 0.524 73 R N -0.203 120.192 120.500 -0.175 0.000 2.081 73 R HA -0.145 4.194 4.340 -0.001 0.000 0.235 73 R C 2.550 178.896 176.300 0.077 0.000 1.131 73 R CA 1.176 57.087 56.100 -0.315 0.000 0.960 73 R CB -0.618 29.119 30.300 -0.938 0.000 0.856 73 R HN 0.337 nan 8.270 nan 0.000 0.436 74 A N 1.483 124.324 122.820 0.035 0.000 1.930 74 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 74 A C 1.719 179.383 177.584 0.134 0.000 1.175 74 A CA 1.451 53.563 52.037 0.126 0.000 0.627 74 A CB -0.417 18.590 19.000 0.012 0.000 0.815 74 A HN 0.240 nan 8.150 nan 0.000 0.443 75 N N 0.306 119.036 118.700 0.051 0.000 2.084 75 N HA -0.108 4.632 4.740 -0.001 0.000 0.190 75 N C 1.541 177.130 175.510 0.132 0.000 1.030 75 N CA 1.463 54.539 53.050 0.043 0.000 0.849 75 N CB -0.345 38.118 38.487 -0.039 0.000 1.012 75 N HN 0.380 nan 8.380 nan 0.000 0.423 76 I N -0.104 120.592 120.570 0.211 0.000 2.353 76 I HA -0.190 3.979 4.170 -0.001 0.000 0.248 76 I C 2.276 178.567 176.117 0.291 0.000 1.119 76 I CA 0.515 61.979 61.300 0.273 0.000 1.417 76 I CB -1.026 37.186 38.000 0.352 0.000 1.078 76 I HN 0.328 nan 8.210 nan 0.000 0.421 77 W N 2.454 123.870 121.300 0.193 0.000 2.338 77 W HA -0.232 4.428 4.660 -0.001 0.000 0.304 77 W C 2.516 179.043 176.519 0.014 0.000 1.212 77 W CA 2.290 59.656 57.345 0.035 0.000 1.264 77 W CB -0.170 29.360 29.460 0.117 0.000 1.142 77 W HN 0.145 nan 8.180 nan 0.000 0.512 78 A N 0.733 123.740 122.820 0.312 0.000 1.902 78 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 78 A C 2.249 179.884 177.584 0.084 0.000 1.181 78 A CA 1.835 53.983 52.037 0.185 0.000 0.623 78 A CB -1.154 17.917 19.000 0.119 0.000 0.818 78 A HN 0.337 nan 8.150 nan 0.000 0.443 79 L N -1.118 120.149 121.223 0.073 0.000 2.056 79 L HA -0.175 4.165 4.340 -0.001 0.000 0.207 79 L C 2.602 179.469 176.870 -0.006 0.000 1.078 79 L CA 1.761 56.630 54.840 0.048 0.000 0.749 79 L CB -0.393 41.710 42.059 0.074 0.000 0.901 79 L HN 0.332 nan 8.230 nan 0.000 0.433 80 K N 0.320 120.673 120.400 -0.078 0.000 2.057 80 K HA -0.180 4.140 4.320 -0.001 0.000 0.207 80 K C 2.029 178.509 176.600 -0.200 0.000 1.049 80 K CA 1.239 57.413 56.287 -0.189 0.000 0.931 80 K CB -0.039 32.228 32.500 -0.389 0.000 0.714 80 K HN 0.086 nan 8.250 nan 0.000 0.440 81 E N 0.296 120.380 120.200 -0.192 0.000 2.153 81 E HA -0.136 4.214 4.350 -0.001 0.000 0.194 81 E C 1.753 178.333 176.600 -0.034 0.000 0.988 81 E CA 0.941 57.279 56.400 -0.104 0.000 0.811 81 E CB -0.072 29.644 29.700 0.026 0.000 0.746 81 E HN 0.378 nan 8.360 nan 0.000 0.466 82 L N -0.675 120.542 121.223 -0.010 0.000 2.554 82 L HA 0.077 4.416 4.340 -0.001 0.000 0.226 82 L C 1.343 178.218 176.870 0.008 0.000 1.137 82 L CA 0.524 55.373 54.840 0.015 0.000 0.863 82 L CB -0.121 41.962 42.059 0.040 0.000 0.985 82 L HN 0.212 nan 8.230 nan 0.000 0.451 83 G N -0.042 108.747 108.800 -0.019 0.000 2.132 83 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.234 83 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.234 83 G C 0.221 175.124 174.900 0.006 0.000 0.989 83 G CA -0.065 45.025 45.100 -0.017 0.000 0.676 83 G HN 0.072 nan 8.290 nan 0.000 0.522 84 V N 0.239 120.165 119.914 0.019 0.000 2.599 84 V HA 0.239 4.359 4.120 -0.001 0.000 0.300 84 V C 1.651 177.762 176.094 0.029 0.000 1.034 84 V CA 1.144 63.479 62.300 0.058 0.000 1.115 84 V CB 1.159 33.029 31.823 0.078 0.000 0.934 84 V HN 0.512 nan 8.190 nan 0.000 0.485 85 R N 2.197 122.721 120.500 0.041 0.000 2.257 85 R HA 0.168 4.508 4.340 -0.001 0.000 0.195 85 R C -0.589 175.625 176.300 -0.143 0.000 0.921 85 R CA 0.137 56.171 56.100 -0.109 0.000 1.069 85 R CB 0.543 30.702 30.300 -0.236 0.000 1.115 85 R HN 0.640 nan 8.270 nan 0.000 0.571 86 W N 0.777 122.097 121.300 0.034 0.000 2.587 86 W HA 0.511 5.171 4.660 -0.001 0.000 0.324 86 W C -0.862 175.678 176.519 0.034 0.000 1.040 86 W CA -0.719 56.646 57.345 0.034 0.000 1.222 86 W CB 1.642 31.108 29.460 0.011 0.000 1.381 86 W HN -0.346 nan 8.180 nan 0.000 0.483 87 V N 5.362 125.438 119.914 0.271 0.000 2.444 87 V HA 0.422 4.542 4.120 -0.001 0.000 0.294 87 V C -0.309 175.759 176.094 -0.043 0.000 1.022 87 V CA -0.954 61.424 62.300 0.131 0.000 0.850 87 V CB 1.289 33.233 31.823 0.203 0.000 0.992 87 V HN 0.400 nan 8.190 nan 0.000 0.426 88 I N 3.885 124.421 120.570 -0.056 0.000 2.330 88 I HA 0.391 4.561 4.170 -0.001 0.000 0.289 88 I C 0.377 176.406 176.117 -0.147 0.000 1.001 88 I CA -0.010 61.216 61.300 -0.123 0.000 1.193 88 I CB 1.768 39.731 38.000 -0.061 0.000 1.345 88 I HN 0.618 nan 8.210 nan 0.000 0.461 89 S N 6.153 121.697 115.700 -0.261 0.000 2.508 89 S HA 0.614 5.084 4.470 -0.001 0.000 0.284 89 S C -0.591 174.000 174.600 -0.015 0.000 1.192 89 S CA -0.487 57.631 58.200 -0.136 0.000 1.070 89 S CB 1.085 64.175 63.200 -0.182 0.000 1.004 89 S HN 0.333 nan 8.310 nan 0.000 0.493 90 V N 4.933 124.887 119.914 0.067 0.000 2.409 90 V HA 0.705 4.824 4.120 -0.001 0.000 0.291 90 V C -0.141 176.055 176.094 0.169 0.000 1.020 90 V CA -0.520 61.856 62.300 0.127 0.000 0.848 90 V CB 1.130 33.041 31.823 0.147 0.000 0.990 90 V HN 1.019 nan 8.190 nan 0.000 0.430 91 S N 3.549 119.368 115.700 0.198 0.000 2.564 91 S HA 0.904 5.374 4.470 -0.001 0.000 0.274 91 S C -0.528 174.198 174.600 0.211 0.000 1.124 91 S CA -0.489 57.849 58.200 0.229 0.000 0.869 91 S CB 2.119 65.486 63.200 0.279 0.000 1.105 91 S HN 1.249 nan 8.310 nan 0.000 0.472 92 A N 1.401 124.342 122.820 0.202 0.000 2.301 92 A HA 0.766 5.085 4.320 -0.001 0.000 0.298 92 A C 0.186 177.846 177.584 0.126 0.000 1.185 92 A CA -0.429 51.691 52.037 0.139 0.000 0.830 92 A CB -0.028 19.056 19.000 0.140 0.000 1.112 92 A HN 1.919 nan 8.150 nan 0.000 0.508 93 V N 0.069 120.017 119.914 0.057 0.000 3.078 93 V HA 0.956 5.076 4.120 -0.001 0.000 0.311 93 V C 0.277 176.354 176.094 -0.029 0.000 1.138 93 V CA -0.260 62.039 62.300 -0.002 0.000 1.007 93 V CB 1.379 33.173 31.823 -0.048 0.000 1.045 93 V HN 1.289 nan 8.190 nan 0.000 0.432 94 G N 0.614 109.391 108.800 -0.037 0.000 2.425 94 G HA2 0.524 4.483 3.960 -0.001 0.000 0.302 94 G HA3 0.524 4.483 3.960 -0.001 0.000 0.302 94 G C -0.322 174.588 174.900 0.016 0.000 1.159 94 G CA -0.066 45.017 45.100 -0.029 0.000 0.865 94 G HN 1.219 nan 8.290 nan 0.000 0.515 95 S N 0.523 116.253 115.700 0.050 0.000 2.508 95 S HA 0.344 4.813 4.470 -0.001 0.000 0.284 95 S C 0.923 175.662 174.600 0.232 0.000 1.192 95 S CA -0.811 57.472 58.200 0.137 0.000 1.070 95 S CB 0.795 64.103 63.200 0.179 0.000 1.004 95 S HN 0.415 nan 8.310 nan 0.000 0.493 96 L N 4.711 126.031 121.223 0.160 0.000 2.667 96 L HA 0.354 4.693 4.340 -0.001 0.000 0.232 96 L C 0.649 177.464 176.870 -0.093 0.000 1.138 96 L CA -0.156 54.794 54.840 0.183 0.000 0.921 96 L CB -0.238 41.938 42.059 0.195 0.000 1.180 96 L HN 0.626 nan 8.230 nan 0.000 0.487 97 R N -1.643 118.808 120.500 -0.082 0.000 2.564 97 R HA 0.373 4.713 4.340 -0.001 0.000 0.284 97 R C 0.256 176.527 176.300 -0.049 0.000 1.031 97 R CA -0.905 55.081 56.100 -0.190 0.000 0.904 97 R CB 1.138 31.239 30.300 -0.332 0.000 1.199 97 R HN -0.177 nan 8.270 nan 0.000 0.443 98 M N 1.744 121.280 119.600 -0.107 0.000 2.435 98 M HA -0.116 4.364 4.480 -0.001 0.000 0.262 98 M C 0.741 177.059 176.300 0.030 0.000 1.065 98 M CA 1.485 56.730 55.300 -0.092 0.000 1.076 98 M CB -0.700 31.796 32.600 -0.174 0.000 1.403 98 M HN 0.769 nan 8.290 nan 0.000 0.454 99 D N -1.643 118.789 120.400 0.053 0.000 2.340 99 D HA -0.117 4.523 4.640 -0.001 0.000 0.220 99 D C -0.214 176.265 176.300 0.298 0.000 1.039 99 D CA 0.147 54.234 54.000 0.145 0.000 0.866 99 D CB -0.254 40.612 40.800 0.110 0.000 0.913 99 D HN 0.174 nan 8.370 nan 0.000 0.523 100 Y N 1.907 122.202 120.300 -0.007 0.000 2.595 100 Y HA 0.336 4.886 4.550 -0.000 0.000 0.336 100 Y C 0.600 176.590 175.900 0.149 0.000 0.996 100 Y CA -1.409 56.650 58.100 -0.068 0.000 1.260 100 Y CB 0.440 38.792 38.460 -0.179 0.000 1.108 100 Y HN -0.269 nan 8.280 nan 0.000 0.509 101 K N 1.993 122.576 120.400 0.305 0.000 2.090 101 K HA 0.323 4.643 4.320 -0.001 0.000 0.250 101 K C -0.636 175.974 176.600 0.016 0.000 1.004 101 K CA -1.196 55.247 56.287 0.259 0.000 0.919 101 K CB 1.022 33.666 32.500 0.240 0.000 1.045 101 K HN 0.241 nan 8.250 nan 0.000 0.471 102 L N 1.700 122.862 121.223 -0.102 0.000 2.601 102 L HA -0.030 4.309 4.340 -0.001 0.000 0.277 102 L C 1.440 178.235 176.870 -0.124 0.000 1.219 102 L CA 1.688 56.409 54.840 -0.199 0.000 0.915 102 L CB -0.587 41.371 42.059 -0.168 0.000 1.160 102 L HN 1.049 nan 8.230 nan 0.000 0.494 103 G N 2.060 110.745 108.800 -0.191 0.000 2.217 103 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.246 103 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.246 103 G C 0.241 174.940 174.900 -0.335 0.000 0.990 103 G CA -0.014 44.942 45.100 -0.241 0.000 0.627 103 G HN 0.553 nan 8.290 nan 0.000 0.522 104 D N 0.368 120.637 120.400 -0.218 0.000 2.372 104 D HA 0.551 5.190 4.640 -0.001 0.000 0.243 104 D C 0.509 176.619 176.300 -0.317 0.000 1.121 104 D CA 0.070 53.970 54.000 -0.166 0.000 0.898 104 D CB 0.414 41.231 40.800 0.027 0.000 1.202 104 D HN 0.100 nan 8.370 nan 0.000 0.428 105 F N 0.350 120.270 119.950 -0.049 0.000 2.378 105 F HA 0.447 4.974 4.527 -0.000 0.000 0.325 105 F C 0.491 176.270 175.800 -0.033 0.000 1.097 105 F CA -0.575 57.406 58.000 -0.032 0.000 1.079 105 F CB 1.070 40.041 39.000 -0.048 0.000 1.240 105 F HN -0.076 nan 8.300 nan 0.000 0.519 106 V N 3.901 123.924 119.914 0.181 0.000 2.686 106 V HA 0.357 4.477 4.120 -0.001 0.000 0.306 106 V C -0.691 175.469 176.094 0.110 0.000 1.065 106 V CA -0.731 61.640 62.300 0.119 0.000 0.894 106 V CB 2.097 34.000 31.823 0.134 0.000 1.004 106 V HN 0.375 nan 8.190 nan 0.000 0.424 107 I N 6.520 127.124 120.570 0.057 0.000 2.377 107 I HA 0.325 4.495 4.170 -0.001 0.000 0.282 107 I C -2.136 173.946 176.117 -0.058 0.000 1.091 107 I CA -2.689 58.596 61.300 -0.025 0.000 1.207 107 I CB 0.851 38.830 38.000 -0.035 0.000 1.429 107 I HN 0.389 nan 8.210 nan 0.000 0.491 108 P HA 0.091 nan 4.420 nan 0.000 0.269 108 P C -0.110 177.068 177.300 -0.203 0.000 1.215 108 P CA 0.208 63.273 63.100 -0.057 0.000 0.780 108 P CB 1.386 33.133 31.700 0.079 0.000 0.898 109 D N -0.302 120.174 120.400 0.125 0.000 2.474 109 D HA 0.082 4.721 4.640 -0.001 0.000 0.213 109 D C 0.307 176.892 176.300 0.475 0.000 1.120 109 D CA 0.444 54.610 54.000 0.278 0.000 0.836 109 D CB 0.422 41.331 40.800 0.181 0.000 1.019 109 D HN 0.203 nan 8.370 nan 0.000 0.507 110 Q N -0.257 119.832 119.800 0.482 0.000 2.553 110 Q HA 0.550 4.889 4.340 -0.001 0.000 0.293 110 Q C -1.226 175.043 176.000 0.447 0.000 1.038 110 Q CA -0.770 55.230 55.803 0.328 0.000 0.777 110 Q CB 2.697 31.532 28.738 0.163 0.000 1.487 110 Q HN 0.203 nan 8.270 nan 0.000 0.426 111 F N -1.421 118.626 119.950 0.162 0.000 2.662 111 F HA 0.780 5.306 4.527 -0.001 0.000 0.312 111 F C -1.499 174.339 175.800 0.065 0.000 1.113 111 F CA -1.074 57.008 58.000 0.137 0.000 0.951 111 F CB 1.151 40.174 39.000 0.038 0.000 1.344 111 F HN 0.371 nan 8.300 nan 0.000 0.462 112 I N 1.906 122.705 120.570 0.382 0.000 2.466 112 I HA 0.243 4.412 4.170 -0.001 0.000 0.289 112 I C -1.443 174.808 176.117 0.223 0.000 1.026 112 I CA -0.615 60.802 61.300 0.196 0.000 1.078 112 I CB 1.831 39.882 38.000 0.085 0.000 1.249 112 I HN 0.609 nan 8.210 nan 0.000 0.429 113 D N 7.628 128.152 120.400 0.207 0.000 2.380 113 D HA 0.272 4.911 4.640 -0.001 0.000 0.230 113 D C 0.183 176.449 176.300 -0.055 0.000 1.154 113 D CA -0.168 53.882 54.000 0.084 0.000 0.859 113 D CB 0.950 41.823 40.800 0.122 0.000 1.045 113 D HN 0.278 nan 8.370 nan 0.000 0.495 114 M N 2.607 122.124 119.600 -0.139 0.000 2.576 114 M HA 0.071 4.551 4.480 -0.001 0.000 0.322 114 M C 0.518 176.776 176.300 -0.071 0.000 1.184 114 M CA -0.177 55.020 55.300 -0.171 0.000 0.967 114 M CB -0.643 31.706 32.600 -0.420 0.000 1.372 114 M HN 0.356 nan 8.290 nan 0.000 0.509 115 T N -1.343 113.202 114.554 -0.014 0.000 2.766 115 T HA 0.313 4.662 4.350 -0.001 0.000 0.295 115 T C 0.992 175.752 174.700 0.099 0.000 1.024 115 T CA -0.039 62.092 62.100 0.051 0.000 1.018 115 T CB 1.921 70.843 68.868 0.091 0.000 1.002 115 T HN 0.357 nan 8.240 nan 0.000 0.532 116 K N 0.138 120.606 120.400 0.113 0.000 2.567 116 K HA 0.222 4.542 4.320 -0.001 0.000 0.199 116 K C 1.305 177.983 176.600 0.131 0.000 1.412 116 K CA 0.440 56.795 56.287 0.113 0.000 1.020 116 K CB 0.181 32.720 32.500 0.065 0.000 1.487 116 K HN 0.656 nan 8.250 nan 0.000 0.531 117 N N 2.326 121.074 118.700 0.079 0.000 2.914 117 N HA 0.242 4.982 4.740 -0.001 0.000 0.304 117 N C -0.671 174.804 175.510 -0.057 0.000 1.727 117 N CA -0.496 52.577 53.050 0.037 0.000 0.986 117 N CB 0.181 38.693 38.487 0.042 0.000 1.297 117 N HN 0.077 nan 8.380 nan 0.000 0.490 118 R N -0.487 119.874 120.500 -0.231 0.000 2.869 118 R HA 0.533 4.873 4.340 -0.001 0.000 0.263 118 R C -1.231 174.608 176.300 -0.767 0.000 1.066 118 R CA -0.901 54.883 56.100 -0.526 0.000 0.960 118 R CB 1.285 31.160 30.300 -0.708 0.000 1.221 118 R HN 0.223 nan 8.270 nan 0.000 0.474 119 E N 1.453 121.287 120.200 -0.610 0.000 2.109 119 E HA 0.143 4.492 4.350 -0.001 0.000 0.278 119 E C -0.368 175.885 176.600 -0.578 0.000 0.954 119 E CA -0.118 56.014 56.400 -0.446 0.000 0.779 119 E CB 0.927 30.468 29.700 -0.265 0.000 1.093 119 E HN 0.536 nan 8.360 nan 0.000 0.401 120 Y N 0.591 120.788 120.300 -0.171 0.000 2.462 120 Y HA 0.142 4.691 4.550 -0.001 0.000 0.261 120 Y C 1.181 176.945 175.900 -0.226 0.000 1.146 120 Y CA -0.017 57.960 58.100 -0.204 0.000 1.283 120 Y CB 0.978 39.359 38.460 -0.133 0.000 1.090 120 Y HN 0.211 nan 8.280 nan 0.000 0.526 121 S N -1.918 113.706 115.700 -0.126 0.000 2.596 121 S HA 0.377 4.847 4.470 -0.001 0.000 0.270 121 S C -0.490 173.988 174.600 -0.203 0.000 1.155 121 S CA -0.587 57.546 58.200 -0.112 0.000 0.827 121 S CB 0.303 63.552 63.200 0.082 0.000 1.130 121 S HN -0.012 nan 8.310 nan 0.000 0.467 122 F N 1.206 121.146 119.950 -0.018 0.000 2.776 122 F HA 0.466 4.993 4.527 -0.000 0.000 0.300 122 F C 0.118 175.735 175.800 -0.306 0.000 1.116 122 F CA -0.212 57.693 58.000 -0.158 0.000 1.375 122 F CB 0.172 39.014 39.000 -0.265 0.000 1.109 122 F HN 0.357 nan 8.300 nan 0.000 0.585 123 F N 0.471 120.543 119.950 0.203 0.000 2.307 123 F HA 0.296 4.823 4.527 -0.001 0.000 0.369 123 F C 0.545 176.383 175.800 0.064 0.000 1.076 123 F CA -0.707 57.366 58.000 0.121 0.000 1.149 123 F CB 0.414 39.444 39.000 0.051 0.000 1.410 123 F HN -0.178 nan 8.300 nan 0.000 0.481 124 D N 1.864 122.370 120.400 0.177 0.000 2.363 124 D HA 0.297 4.937 4.640 -0.001 0.000 0.214 124 D C 0.940 177.306 176.300 0.109 0.000 1.093 124 D CA 0.461 54.535 54.000 0.124 0.000 0.837 124 D CB 0.735 41.593 40.800 0.098 0.000 0.948 124 D HN 0.657 nan 8.370 nan 0.000 0.507 125 G N 2.104 110.984 108.800 0.134 0.000 2.640 125 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.686 125 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.686 125 G C -1.944 173.014 174.900 0.097 0.000 1.229 125 G CA -0.625 44.538 45.100 0.105 0.000 0.796 125 G HN -0.064 nan 8.290 nan 0.000 0.654 126 P HA 0.210 nan 4.420 nan 0.000 0.245 126 P C 0.394 177.750 177.300 0.093 0.000 1.206 126 P CA 0.316 63.464 63.100 0.079 0.000 0.781 126 P CB 0.474 32.209 31.700 0.060 0.000 0.994 127 V N 1.957 121.955 119.914 0.141 0.000 2.334 127 V HA 0.127 4.246 4.120 -0.001 0.000 0.267 127 V C 0.334 176.528 176.094 0.167 0.000 1.040 127 V CA -0.583 61.810 62.300 0.155 0.000 0.866 127 V CB 1.526 33.486 31.823 0.229 0.000 1.019 127 V HN -0.190 nan 8.190 nan 0.000 0.468 128 V N 4.937 124.876 119.914 0.041 0.000 2.432 128 V HA 0.775 4.894 4.120 -0.001 0.000 0.275 128 V C 0.465 176.420 176.094 -0.232 0.000 1.043 128 V CA -0.171 62.096 62.300 -0.054 0.000 0.925 128 V CB 1.427 33.241 31.823 -0.014 0.000 0.985 128 V HN 0.939 nan 8.190 nan 0.000 0.466 129 A N 4.387 126.941 122.820 -0.443 0.000 2.393 129 A HA 0.775 5.095 4.320 -0.001 0.000 0.306 129 A C -0.814 176.419 177.584 -0.584 0.000 1.050 129 A CA -0.580 51.114 52.037 -0.573 0.000 0.724 129 A CB 1.141 19.468 19.000 -1.121 0.000 1.248 129 A HN 0.865 nan 8.150 nan 0.000 0.424 130 H N 2.182 121.165 119.070 -0.145 0.000 2.866 130 H HA 0.315 4.871 4.556 -0.001 0.000 0.287 130 H C -0.812 174.465 175.328 -0.085 0.000 1.106 130 H CA -0.301 55.698 56.048 -0.083 0.000 1.396 130 H CB 1.263 30.988 29.762 -0.060 0.000 1.469 130 H HN 0.378 nan 8.280 nan 0.000 0.500 131 V N 2.342 122.252 119.914 -0.007 0.000 2.614 131 V HA -0.009 4.110 4.120 -0.001 0.000 0.291 131 V C 1.034 177.126 176.094 -0.004 0.000 1.049 131 V CA -0.045 62.245 62.300 -0.016 0.000 1.038 131 V CB 1.600 33.411 31.823 -0.019 0.000 0.980 131 V HN 0.660 nan 8.190 nan 0.000 0.481 132 S N 5.293 120.984 115.700 -0.015 0.000 2.549 132 S HA 0.288 4.757 4.470 -0.001 0.000 0.279 132 S C 0.357 174.935 174.600 -0.036 0.000 1.321 132 S CA -0.385 57.800 58.200 -0.025 0.000 1.054 132 S CB 0.164 63.350 63.200 -0.024 0.000 0.899 132 S HN 0.624 nan 8.310 nan 0.000 0.497 133 M N 4.205 123.769 119.600 -0.061 0.000 2.625 133 M HA 0.260 4.740 4.480 -0.001 0.000 0.396 133 M C 1.420 177.637 176.300 -0.138 0.000 1.174 133 M CA -0.283 54.960 55.300 -0.096 0.000 0.898 133 M CB -0.654 31.881 32.600 -0.108 0.000 1.450 133 M HN 0.737 nan 8.290 nan 0.000 0.522 134 A N 0.728 123.493 122.820 -0.092 0.000 1.903 134 A HA -0.130 4.190 4.320 -0.001 0.000 0.219 134 A C 0.695 178.232 177.584 -0.078 0.000 1.191 134 A CA 1.634 53.619 52.037 -0.088 0.000 0.638 134 A CB -0.233 18.738 19.000 -0.049 0.000 0.823 134 A HN 0.456 nan 8.150 nan 0.000 0.451 135 D N -0.703 119.674 120.400 -0.039 0.000 2.462 135 D HA 0.253 4.893 4.640 -0.001 0.000 0.249 135 D C -1.984 174.315 176.300 -0.000 0.000 1.117 135 D CA -1.271 52.738 54.000 0.015 0.000 0.900 135 D CB 1.152 41.983 40.800 0.052 0.000 1.039 135 D HN 0.236 nan 8.370 nan 0.000 0.516 136 P HA -0.095 nan 4.420 nan 0.000 0.222 136 P C 0.175 177.350 177.300 -0.208 0.000 1.147 136 P CA 0.518 63.508 63.100 -0.183 0.000 0.790 136 P CB 0.303 31.820 31.700 -0.306 0.000 0.780 137 F N -0.415 119.631 119.950 0.160 0.000 2.440 137 F HA 0.322 4.848 4.527 -0.001 0.000 0.328 137 F C 1.056 176.945 175.800 0.148 0.000 1.070 137 F CA -1.164 56.953 58.000 0.196 0.000 1.011 137 F CB 0.358 39.480 39.000 0.203 0.000 1.226 137 F HN -0.183 nan 8.300 nan 0.000 0.491 138 C N 3.588 123.112 119.300 0.373 0.000 2.555 138 C HA 0.067 4.527 4.460 -0.001 0.000 0.385 138 C C 1.867 176.990 174.990 0.221 0.000 1.296 138 C CA -0.391 58.770 59.018 0.238 0.000 1.757 138 C CB -1.557 26.318 27.740 0.226 0.000 2.445 138 C HN 0.972 nan 8.230 nan 0.000 0.571 139 N N 2.893 121.694 118.700 0.168 0.000 2.069 139 N HA -0.162 4.578 4.740 -0.001 0.000 0.191 139 N C 1.960 177.553 175.510 0.138 0.000 1.031 139 N CA 2.053 55.187 53.050 0.140 0.000 0.852 139 N CB 0.051 38.601 38.487 0.106 0.000 1.018 139 N HN 0.873 nan 8.380 nan 0.000 0.423 140 S N 0.798 116.591 115.700 0.156 0.000 2.368 140 S HA -0.152 4.317 4.470 -0.001 0.000 0.225 140 S C 2.105 176.845 174.600 0.233 0.000 1.030 140 S CA 0.795 59.109 58.200 0.191 0.000 0.999 140 S CB -0.604 62.732 63.200 0.227 0.000 0.844 140 S HN 0.319 nan 8.310 nan 0.000 0.459 141 L N 1.743 123.150 121.223 0.308 0.000 2.072 141 L HA 0.180 4.520 4.340 -0.001 0.000 0.205 141 L C 2.659 179.592 176.870 0.105 0.000 1.079 141 L CA 1.432 56.422 54.840 0.250 0.000 0.752 141 L CB -0.707 41.564 42.059 0.354 0.000 0.906 141 L HN 0.208 nan 8.230 nan 0.000 0.436 142 R N -0.315 120.250 120.500 0.108 0.000 2.083 142 R HA -0.184 4.156 4.340 -0.001 0.000 0.237 142 R C 2.267 178.582 176.300 0.025 0.000 1.137 142 R CA 1.845 57.971 56.100 0.045 0.000 0.951 142 R CB -0.367 29.967 30.300 0.056 0.000 0.851 142 R HN 0.379 nan 8.270 nan 0.000 0.434 143 K N 0.559 120.988 120.400 0.048 0.000 2.097 143 K HA -0.115 4.204 4.320 -0.001 0.000 0.206 143 K C 2.147 178.748 176.600 0.001 0.000 1.049 143 K CA 1.160 57.465 56.287 0.029 0.000 0.933 143 K CB -0.136 32.391 32.500 0.045 0.000 0.717 143 K HN 0.161 nan 8.250 nan 0.000 0.442 144 L N 0.299 121.519 121.223 -0.006 0.000 2.093 144 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 144 L C 2.564 179.386 176.870 -0.079 0.000 1.085 144 L CA 0.937 55.743 54.840 -0.056 0.000 0.755 144 L CB -0.519 41.478 42.059 -0.104 0.000 0.904 144 L HN 0.183 nan 8.230 nan 0.000 0.435 145 A N 0.370 123.147 122.820 -0.072 0.000 1.902 145 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 145 A C 2.215 179.747 177.584 -0.088 0.000 1.181 145 A CA 1.470 53.450 52.037 -0.094 0.000 0.623 145 A CB -0.620 18.330 19.000 -0.084 0.000 0.818 145 A HN 0.336 nan 8.150 nan 0.000 0.443 146 I N -0.453 120.083 120.570 -0.057 0.000 2.226 146 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 146 I C 2.508 178.593 176.117 -0.053 0.000 1.100 146 I CA 1.626 62.897 61.300 -0.049 0.000 1.374 146 I CB -0.402 37.584 38.000 -0.022 0.000 1.057 146 I HN 0.423 nan 8.210 nan 0.000 0.413 147 E N 0.192 120.363 120.200 -0.049 0.000 2.077 147 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 147 E C 2.145 178.706 176.600 -0.065 0.000 0.989 147 E CA 1.894 58.265 56.400 -0.048 0.000 0.800 147 E CB -0.146 29.528 29.700 -0.044 0.000 0.746 147 E HN 0.467 nan 8.360 nan 0.000 0.452 148 T N 0.946 115.449 114.554 -0.085 0.000 2.708 148 T HA -0.177 4.172 4.350 -0.001 0.000 0.266 148 T C 2.028 176.665 174.700 -0.104 0.000 1.037 148 T CA 1.283 63.324 62.100 -0.099 0.000 1.146 148 T CB -0.276 68.517 68.868 -0.125 0.000 0.865 148 T HN 0.256 nan 8.240 nan 0.000 0.435 149 A N 1.659 124.408 122.820 -0.118 0.000 1.933 149 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 149 A C 2.275 179.809 177.584 -0.083 0.000 1.175 149 A CA 1.614 53.576 52.037 -0.125 0.000 0.628 149 A CB -0.445 18.476 19.000 -0.132 0.000 0.814 149 A HN 0.457 nan 8.150 nan 0.000 0.444 150 K N -0.423 119.938 120.400 -0.066 0.000 2.057 150 K HA -0.150 4.170 4.320 -0.001 0.000 0.207 150 K C 1.957 178.530 176.600 -0.044 0.000 1.049 150 K CA 1.642 57.900 56.287 -0.048 0.000 0.931 150 K CB -0.184 32.293 32.500 -0.039 0.000 0.714 150 K HN 0.617 nan 8.250 nan 0.000 0.440 151 E N 0.352 120.523 120.200 -0.048 0.000 2.153 151 E HA -0.163 4.187 4.350 -0.001 0.000 0.194 151 E C 1.273 177.849 176.600 -0.041 0.000 0.988 151 E CA 0.847 57.222 56.400 -0.042 0.000 0.811 151 E CB 0.095 29.768 29.700 -0.046 0.000 0.746 151 E HN 0.075 nan 8.360 nan 0.000 0.466 152 L N 0.392 121.584 121.223 -0.052 0.000 2.592 152 L HA 0.091 4.430 4.340 -0.001 0.000 0.227 152 L C 0.500 177.347 176.870 -0.039 0.000 1.127 152 L CA 0.419 55.230 54.840 -0.048 0.000 0.884 152 L CB -0.725 41.295 42.059 -0.066 0.000 1.065 152 L HN 0.159 nan 8.230 nan 0.000 0.457 153 N N 0.514 119.191 118.700 -0.037 0.000 2.740 153 N HA -0.222 4.517 4.740 -0.001 0.000 0.248 153 N C -0.281 175.217 175.510 -0.020 0.000 1.062 153 N CA -0.070 52.963 53.050 -0.027 0.000 0.704 153 N CB -0.621 37.855 38.487 -0.018 0.000 0.968 153 N HN 0.255 nan 8.380 nan 0.000 0.547 154 I N 1.438 121.990 120.570 -0.030 0.000 2.321 154 I HA 0.116 4.286 4.170 -0.001 0.000 0.291 154 I C 0.723 176.848 176.117 0.013 0.000 0.998 154 I CA -0.601 60.701 61.300 0.003 0.000 1.227 154 I CB 1.367 39.341 38.000 -0.044 0.000 1.368 154 I HN 0.078 nan 8.210 nan 0.000 0.466 155 K N 5.349 125.768 120.400 0.032 0.000 2.453 155 K HA 0.145 4.465 4.320 -0.001 0.000 0.280 155 K C -0.896 175.675 176.600 -0.048 0.000 1.045 155 K CA 0.619 56.881 56.287 -0.041 0.000 1.059 155 K CB 0.288 32.758 32.500 -0.051 0.000 0.901 155 K HN 0.607 nan 8.250 nan 0.000 0.475 156 T N 3.986 118.431 114.554 -0.181 0.000 3.032 156 T HA 0.172 4.521 4.350 -0.001 0.000 0.312 156 T C -1.457 173.028 174.700 -0.357 0.000 1.078 156 T CA -0.784 61.211 62.100 -0.176 0.000 1.028 156 T CB 0.716 69.556 68.868 -0.045 0.000 1.091 156 T HN 0.568 nan 8.240 nan 0.000 0.457 157 H N 1.237 120.216 119.070 -0.152 0.000 2.580 157 H HA 0.266 4.822 4.556 -0.000 0.000 0.322 157 H C 0.917 176.201 175.328 -0.073 0.000 1.082 157 H CA -0.317 55.609 56.048 -0.202 0.000 1.383 157 H CB 1.005 30.397 29.762 -0.616 0.000 1.450 157 H HN 0.625 nan 8.280 nan 0.000 0.505 158 E N 1.647 121.893 120.200 0.077 0.000 2.445 158 E HA 0.072 4.422 4.350 -0.001 0.000 0.189 158 E C -0.143 176.511 176.600 0.090 0.000 1.069 158 E CA -0.063 56.374 56.400 0.061 0.000 0.871 158 E CB 0.324 30.049 29.700 0.041 0.000 0.991 158 E HN 0.634 nan 8.360 nan 0.000 0.481 159 S N -1.311 114.474 115.700 0.143 0.000 2.661 159 S HA 0.787 5.256 4.470 -0.001 0.000 0.268 159 S C -0.356 174.380 174.600 0.227 0.000 1.162 159 S CA -0.483 57.809 58.200 0.153 0.000 0.817 159 S CB 2.037 65.325 63.200 0.146 0.000 1.141 159 S HN 0.155 nan 8.310 nan 0.000 0.477 160 G N -0.138 108.792 108.800 0.218 0.000 2.352 160 G HA2 0.420 4.379 3.960 -0.001 0.000 0.303 160 G HA3 0.420 4.379 3.960 -0.001 0.000 0.303 160 G C -1.281 173.769 174.900 0.249 0.000 1.593 160 G CA -0.486 44.769 45.100 0.257 0.000 0.963 160 G HN 0.888 nan 8.290 nan 0.000 0.685 161 T N 1.416 116.106 114.554 0.226 0.000 2.749 161 T HA 0.447 4.797 4.350 -0.001 0.000 0.287 161 T C -0.610 174.275 174.700 0.307 0.000 0.970 161 T CA -0.059 62.199 62.100 0.263 0.000 0.980 161 T CB 0.952 69.935 68.868 0.192 0.000 0.924 161 T HN 0.487 nan 8.240 nan 0.000 0.456 162 Y N 4.610 125.059 120.300 0.248 0.000 2.383 162 Y HA 0.554 5.104 4.550 -0.000 0.000 0.344 162 Y C -0.145 175.846 175.900 0.151 0.000 0.986 162 Y CA -0.972 57.254 58.100 0.210 0.000 1.175 162 Y CB 0.418 39.047 38.460 0.282 0.000 1.152 162 Y HN 0.611 nan 8.280 nan 0.000 0.511 163 I N 7.274 127.943 120.570 0.165 0.000 2.331 163 I HA 0.271 4.441 4.170 -0.001 0.000 0.292 163 I C -0.993 175.122 176.117 -0.004 0.000 0.998 163 I CA -0.327 60.977 61.300 0.006 0.000 1.267 163 I CB 0.363 38.182 38.000 -0.302 0.000 1.386 163 I HN 0.765 nan 8.210 nan 0.000 0.476 164 C N 8.963 128.325 119.300 0.104 0.000 2.273 164 C HA 0.587 5.047 4.460 -0.001 0.000 0.328 164 C C 0.231 175.168 174.990 -0.088 0.000 1.275 164 C CA -0.739 58.357 59.018 0.129 0.000 1.704 164 C CB -0.917 26.894 27.740 0.117 0.000 2.326 164 C HN 0.700 nan 8.230 nan 0.000 0.517 165 I N 2.900 123.418 120.570 -0.086 0.000 2.947 165 I HA 0.626 4.796 4.170 -0.001 0.000 0.314 165 I C 0.958 177.074 176.117 -0.001 0.000 1.028 165 I CA -0.509 60.733 61.300 -0.097 0.000 1.077 165 I CB 1.100 39.050 38.000 -0.085 0.000 1.274 165 I HN 0.544 nan 8.210 nan 0.000 0.485 166 E N 2.566 122.772 120.200 0.010 0.000 2.072 166 E HA 0.200 4.550 4.350 -0.001 0.000 0.190 166 E C 0.990 177.604 176.600 0.023 0.000 0.982 166 E CA 1.493 57.910 56.400 0.028 0.000 0.803 166 E CB -0.433 29.280 29.700 0.022 0.000 0.755 166 E HN 1.105 nan 8.360 nan 0.000 0.453 167 G N -0.015 108.782 108.800 -0.006 0.000 2.698 167 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.233 167 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.233 167 G C -1.504 173.301 174.900 -0.159 0.000 1.352 167 G CA 0.009 45.073 45.100 -0.060 0.000 0.879 167 G HN 0.276 nan 8.290 nan 0.000 0.567 168 P HA 0.042 nan 4.420 nan 0.000 0.231 168 P C 0.964 178.107 177.300 -0.262 0.000 1.168 168 P CA 0.837 63.845 63.100 -0.152 0.000 0.779 168 P CB -0.032 31.626 31.700 -0.070 0.000 0.844 169 R N -0.325 120.060 120.500 -0.191 0.000 2.694 169 R HA 0.210 4.550 4.340 -0.001 0.000 0.268 169 R C -0.290 175.913 176.300 -0.163 0.000 1.061 169 R CA -0.412 55.583 56.100 -0.175 0.000 1.133 169 R CB -0.126 30.143 30.300 -0.051 0.000 1.020 169 R HN -0.197 nan 8.270 nan 0.000 0.475 170 F N 0.507 120.476 119.950 0.033 0.000 2.399 170 F HA 0.170 4.697 4.527 -0.001 0.000 0.313 170 F C 0.966 176.801 175.800 0.057 0.000 1.202 170 F CA -0.277 57.750 58.000 0.045 0.000 1.192 170 F CB 0.777 39.791 39.000 0.024 0.000 1.256 170 F HN 0.544 nan 8.300 nan 0.000 0.558 171 S N -0.172 115.723 115.700 0.324 0.000 2.579 171 S HA 0.239 4.709 4.470 -0.001 0.000 0.275 171 S C 0.178 174.828 174.600 0.082 0.000 1.345 171 S CA -0.726 57.609 58.200 0.224 0.000 1.031 171 S CB 0.468 63.862 63.200 0.322 0.000 0.892 171 S HN 0.703 nan 8.310 nan 0.000 0.529 172 T N 0.331 114.894 114.554 0.015 0.000 2.828 172 T HA 0.290 4.640 4.350 -0.001 0.000 0.290 172 T C 1.194 175.820 174.700 -0.123 0.000 1.019 172 T CA -0.627 61.445 62.100 -0.047 0.000 1.031 172 T CB 0.461 69.296 68.868 -0.055 0.000 1.001 172 T HN 0.557 nan 8.240 nan 0.000 0.531 173 R N 0.680 121.102 120.500 -0.130 0.000 2.096 173 R HA -0.052 4.288 4.340 -0.001 0.000 0.235 173 R C 2.782 178.985 176.300 -0.163 0.000 1.127 173 R CA 1.336 57.332 56.100 -0.174 0.000 0.968 173 R CB -0.905 29.320 30.300 -0.125 0.000 0.861 173 R HN 0.824 nan 8.270 nan 0.000 0.440 174 A N 1.244 123.979 122.820 -0.141 0.000 1.933 174 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 174 A C 1.889 179.307 177.584 -0.277 0.000 1.175 174 A CA 1.346 53.292 52.037 -0.151 0.000 0.628 174 A CB -0.268 18.665 19.000 -0.112 0.000 0.814 174 A HN 0.317 nan 8.150 nan 0.000 0.444 175 E N -0.226 119.745 120.200 -0.382 0.000 2.072 175 E HA -0.103 4.247 4.350 -0.001 0.000 0.191 175 E C 2.297 178.212 176.600 -1.142 0.000 0.985 175 E CA 1.288 57.190 56.400 -0.830 0.000 0.801 175 E CB -0.133 29.188 29.700 -0.631 0.000 0.750 175 E HN 0.562 nan 8.360 nan 0.000 0.452 176 S N 0.587 115.942 115.700 -0.574 0.000 2.382 176 S HA -0.124 4.346 4.470 -0.001 0.000 0.228 176 S C 1.816 176.449 174.600 0.055 0.000 1.027 176 S CA 0.909 58.960 58.200 -0.248 0.000 0.991 176 S CB -0.115 62.954 63.200 -0.219 0.000 0.823 176 S HN 0.197 nan 8.310 nan 0.000 0.469 177 R N 0.583 121.092 120.500 0.015 0.000 2.096 177 R HA -0.039 4.301 4.340 -0.001 0.000 0.235 177 R C 2.416 178.749 176.300 0.054 0.000 1.127 177 R CA 1.646 57.829 56.100 0.137 0.000 0.968 177 R CB -0.700 29.638 30.300 0.063 0.000 0.861 177 R HN 0.324 nan 8.270 nan 0.000 0.440 178 T N -0.133 114.359 114.554 -0.103 0.000 2.777 178 T HA -0.156 4.194 4.350 -0.001 0.000 0.266 178 T C 1.432 176.318 174.700 0.310 0.000 1.040 178 T CA 1.329 63.422 62.100 -0.011 0.000 1.141 178 T CB -0.277 68.475 68.868 -0.193 0.000 0.868 178 T HN 0.464 nan 8.240 nan 0.000 0.444 179 W N 1.191 122.652 121.300 0.268 0.000 2.363 179 W HA -0.092 4.568 4.660 0.000 0.000 0.296 179 W C 2.830 179.492 176.519 0.238 0.000 1.212 179 W CA 0.103 57.605 57.345 0.262 0.000 1.260 179 W CB -0.209 29.334 29.460 0.138 0.000 1.131 179 W HN 0.070 nan 8.180 nan 0.000 0.530 180 R N 1.153 121.890 120.500 0.396 0.000 2.052 180 R HA -0.069 4.271 4.340 -0.001 0.000 0.226 180 R C 1.835 178.212 176.300 0.129 0.000 1.145 180 R CA 1.942 58.168 56.100 0.210 0.000 0.952 180 R CB -0.815 29.540 30.300 0.092 0.000 0.847 180 R HN 0.107 nan 8.270 nan 0.000 0.431 181 E N -0.585 119.676 120.200 0.101 0.000 2.107 181 E HA -0.079 4.271 4.350 -0.001 0.000 0.191 181 E C 1.837 178.459 176.600 0.036 0.000 0.982 181 E CA 1.324 57.749 56.400 0.042 0.000 0.809 181 E CB 0.174 29.886 29.700 0.021 0.000 0.756 181 E HN 0.132 nan 8.360 nan 0.000 0.459 182 V N -0.079 119.872 119.914 0.062 0.000 2.341 182 V HA -0.147 3.973 4.120 -0.001 0.000 0.240 182 V C 1.543 177.567 176.094 -0.116 0.000 1.035 182 V CA 1.276 63.546 62.300 -0.050 0.000 1.033 182 V CB -0.380 31.384 31.823 -0.098 0.000 0.678 182 V HN 0.205 nan 8.190 nan 0.000 0.464 183 Y N 0.303 120.697 120.300 0.157 0.000 2.546 183 Y HA 0.144 4.694 4.550 -0.001 0.000 0.287 183 Y C 1.147 177.114 175.900 0.113 0.000 1.158 183 Y CA -0.163 58.029 58.100 0.154 0.000 1.307 183 Y CB 0.139 38.737 38.460 0.231 0.000 1.036 183 Y HN 0.124 nan 8.280 nan 0.000 0.532 184 K N -0.981 119.541 120.400 0.204 0.000 3.129 184 K HA -0.197 4.122 4.320 -0.001 0.000 0.273 184 K C 0.048 176.730 176.600 0.137 0.000 1.123 184 K CA 0.775 57.136 56.287 0.124 0.000 0.800 184 K CB -2.100 30.445 32.500 0.076 0.000 1.238 184 K HN 0.304 nan 8.250 nan 0.000 0.492 185 A N 0.577 123.515 122.820 0.197 0.000 2.322 185 A HA 0.348 4.668 4.320 -0.001 0.000 0.269 185 A C 1.064 178.697 177.584 0.082 0.000 1.094 185 A CA -0.128 52.004 52.037 0.158 0.000 0.807 185 A CB 0.387 19.490 19.000 0.172 0.000 1.047 185 A HN 0.198 nan 8.150 nan 0.000 0.487 186 D N -0.181 120.250 120.400 0.050 0.000 2.463 186 D HA 0.163 4.803 4.640 -0.001 0.000 0.237 186 D C 0.619 176.921 176.300 0.003 0.000 1.013 186 D CA 1.108 55.071 54.000 -0.061 0.000 0.910 186 D CB 0.255 40.998 40.800 -0.096 0.000 1.080 186 D HN 0.681 nan 8.370 nan 0.000 0.498 187 I N -1.821 118.783 120.570 0.056 0.000 2.969 187 I HA 0.582 4.752 4.170 -0.001 0.000 0.307 187 I C -1.354 174.666 176.117 -0.161 0.000 1.149 187 I CA -1.243 60.059 61.300 0.004 0.000 1.008 187 I CB 3.221 41.252 38.000 0.051 0.000 1.232 187 I HN -0.282 nan 8.210 nan 0.000 0.435 188 I N 1.955 122.379 120.570 -0.244 0.000 2.619 188 I HA 0.878 5.048 4.170 -0.001 0.000 0.292 188 I C -0.506 175.359 176.117 -0.419 0.000 1.100 188 I CA -0.084 61.008 61.300 -0.346 0.000 1.043 188 I CB 1.957 39.899 38.000 -0.096 0.000 1.239 188 I HN 0.970 nan 8.210 nan 0.000 0.420 189 G N 5.266 113.756 108.800 -0.516 0.000 2.721 189 G HA2 0.456 4.415 3.960 -0.001 0.000 0.296 189 G HA3 0.456 4.415 3.960 -0.001 0.000 0.296 189 G C -0.667 174.306 174.900 0.122 0.000 1.383 189 G CA -0.573 44.444 45.100 -0.138 0.000 0.788 189 G HN 0.547 nan 8.290 nan 0.000 0.500 190 M N 0.216 119.958 119.600 0.237 0.000 2.300 190 M HA 0.166 4.646 4.480 -0.001 0.000 0.313 190 M C 1.609 178.041 176.300 0.221 0.000 0.988 190 M CA 0.587 56.007 55.300 0.200 0.000 1.012 190 M CB 1.231 33.934 32.600 0.172 0.000 1.586 190 M HN 0.591 nan 8.290 nan 0.000 0.562 191 T N -2.448 112.272 114.554 0.277 0.000 3.003 191 T HA 0.149 4.499 4.350 -0.001 0.000 0.261 191 T C 1.321 176.074 174.700 0.089 0.000 1.003 191 T CA -0.221 62.022 62.100 0.238 0.000 0.917 191 T CB 0.137 69.159 68.868 0.257 0.000 1.084 191 T HN 0.192 nan 8.240 nan 0.000 0.522 192 L N 2.284 123.477 121.223 -0.048 0.000 2.046 192 L HA 0.289 4.629 4.340 -0.001 0.000 0.208 192 L C 0.419 177.003 176.870 -0.477 0.000 1.077 192 L CA 1.317 55.958 54.840 -0.332 0.000 0.747 192 L CB -0.222 41.293 42.059 -0.907 0.000 0.896 192 L HN 0.169 nan 8.230 nan 0.000 0.432 193 V N 1.738 121.350 119.914 -0.504 0.000 2.427 193 V HA 0.341 4.461 4.120 -0.001 0.000 0.286 193 V C -1.647 174.044 176.094 -0.673 0.000 1.034 193 V CA -0.888 61.077 62.300 -0.559 0.000 0.893 193 V CB 1.200 32.763 31.823 -0.433 0.000 0.982 193 V HN 0.210 nan 8.190 nan 0.000 0.452 194 P HA 0.086 nan 4.420 nan 0.000 0.257 194 P C 0.943 177.924 177.300 -0.533 0.000 1.325 194 P CA 0.157 62.915 63.100 -0.570 0.000 0.850 194 P CB 0.593 31.993 31.700 -0.499 0.000 1.324 195 E N 0.472 120.352 120.200 -0.533 0.000 2.070 195 E HA -0.168 4.182 4.350 -0.001 0.000 0.197 195 E C 1.800 178.091 176.600 -0.515 0.000 1.004 195 E CA 1.208 57.455 56.400 -0.255 0.000 0.805 195 E CB -0.339 29.382 29.700 0.034 0.000 0.744 195 E HN -0.014 nan 8.360 nan 0.000 0.451 196 V N 1.827 121.288 119.914 -0.755 0.000 2.427 196 V HA -0.242 3.878 4.120 -0.001 0.000 0.248 196 V C 1.633 177.390 176.094 -0.562 0.000 1.051 196 V CA 2.143 63.823 62.300 -1.033 0.000 1.048 196 V CB -0.465 30.811 31.823 -0.912 0.000 0.666 196 V HN 0.367 nan 8.190 nan 0.000 0.456 197 N N 0.270 118.738 118.700 -0.388 0.000 2.188 197 N HA -0.129 4.611 4.740 -0.001 0.000 0.184 197 N C 1.862 177.285 175.510 -0.146 0.000 1.018 197 N CA 1.737 54.671 53.050 -0.193 0.000 0.858 197 N CB -0.304 38.109 38.487 -0.122 0.000 0.989 197 N HN 0.432 nan 8.380 nan 0.000 0.426 198 L N 1.154 122.246 121.223 -0.218 0.000 2.093 198 L HA -0.057 4.283 4.340 -0.001 0.000 0.208 198 L C 2.698 179.622 176.870 0.090 0.000 1.085 198 L CA 0.919 55.664 54.840 -0.159 0.000 0.755 198 L CB -0.486 41.332 42.059 -0.402 0.000 0.904 198 L HN 0.135 nan 8.230 nan 0.000 0.435 199 A N -0.989 121.804 122.820 -0.045 0.000 1.930 199 A HA -0.263 4.057 4.320 -0.001 0.000 0.217 199 A C 2.484 180.096 177.584 0.047 0.000 1.175 199 A CA 1.738 53.797 52.037 0.037 0.000 0.627 199 A CB -1.230 17.757 19.000 -0.021 0.000 0.815 199 A HN 0.569 nan 8.150 nan 0.000 0.443 200 c N -0.065 118.525 118.600 -0.017 0.000 2.432 200 c HA -0.097 4.473 4.570 -0.001 0.000 0.277 200 c C 2.548 176.683 174.090 0.074 0.000 1.249 200 c CA 1.502 57.840 56.329 0.014 0.000 1.725 200 c CB -1.333 41.163 42.510 -0.023 0.000 2.028 200 c HN 0.698 nan 8.230 nan 0.000 0.477 201 E N 0.419 120.706 120.200 0.145 0.000 2.153 201 E HA -0.146 4.204 4.350 -0.001 0.000 0.194 201 E C 2.066 178.838 176.600 0.286 0.000 0.988 201 E CA 1.309 57.884 56.400 0.292 0.000 0.811 201 E CB -0.226 29.786 29.700 0.521 0.000 0.746 201 E HN 0.755 nan 8.360 nan 0.000 0.466 202 A N 0.459 123.409 122.820 0.217 0.000 2.238 202 A HA -0.067 4.252 4.320 -0.001 0.000 0.208 202 A C 0.462 178.053 177.584 0.012 0.000 1.177 202 A CA 0.142 52.215 52.037 0.060 0.000 0.804 202 A CB -0.165 18.860 19.000 0.043 0.000 0.823 202 A HN 0.233 nan 8.150 nan 0.000 0.482 203 Q N -1.624 118.196 119.800 0.034 0.000 2.487 203 Q HA -0.176 4.163 4.340 -0.001 0.000 0.279 203 Q C -0.539 175.443 176.000 -0.030 0.000 1.228 203 Q CA 0.951 56.750 55.803 -0.007 0.000 0.873 203 Q CB -1.662 27.060 28.738 -0.027 0.000 1.260 203 Q HN 0.750 nan 8.270 nan 0.000 0.471 204 M N -0.061 119.542 119.600 0.006 0.000 2.404 204 M HA 0.319 4.798 4.480 -0.001 0.000 0.338 204 M C 0.009 176.334 176.300 0.041 0.000 1.150 204 M CA -0.681 54.623 55.300 0.006 0.000 1.016 204 M CB 1.546 34.186 32.600 0.067 0.000 1.672 204 M HN 0.105 nan 8.290 nan 0.000 0.448 205 C N 3.189 122.477 119.300 -0.019 0.000 2.442 205 C HA 0.275 4.735 4.460 -0.001 0.000 0.362 205 C C -0.277 174.861 174.990 0.246 0.000 1.242 205 C CA -0.388 58.658 59.018 0.047 0.000 1.741 205 C CB -1.643 25.993 27.740 -0.173 0.000 2.378 205 C HN 0.667 nan 8.230 nan 0.000 0.549 206 Y N 2.558 122.945 120.300 0.145 0.000 2.393 206 Y HA 0.695 5.245 4.550 -0.001 0.000 0.341 206 Y C -0.032 176.045 175.900 0.296 0.000 0.988 206 Y CA -0.298 57.921 58.100 0.197 0.000 1.078 206 Y CB 0.950 39.497 38.460 0.145 0.000 1.203 206 Y HN 0.745 nan 8.280 nan 0.000 0.453 207 A N 3.347 126.179 122.820 0.019 0.000 2.572 207 A HA 0.711 5.030 4.320 -0.001 0.000 0.295 207 A C -1.256 176.208 177.584 -0.199 0.000 1.072 207 A CA -0.781 51.312 52.037 0.093 0.000 0.691 207 A CB 1.540 20.577 19.000 0.063 0.000 1.291 207 A HN 0.616 nan 8.150 nan 0.000 0.404 208 T N 1.682 116.137 114.554 -0.165 0.000 2.824 208 T HA 0.574 4.924 4.350 -0.001 0.000 0.280 208 T C -0.382 174.267 174.700 -0.085 0.000 0.995 208 T CA 0.030 62.063 62.100 -0.112 0.000 1.009 208 T CB 0.552 69.426 68.868 0.010 0.000 0.955 208 T HN 0.410 nan 8.240 nan 0.000 0.452 209 I N 2.955 123.524 120.570 -0.002 0.000 2.359 209 I HA 0.515 4.684 4.170 -0.001 0.000 0.284 209 I C 0.353 176.579 176.117 0.182 0.000 1.018 209 I CA -0.767 60.574 61.300 0.068 0.000 1.173 209 I CB 0.946 38.963 38.000 0.028 0.000 1.326 209 I HN 0.635 nan 8.210 nan 0.000 0.462 210 A N 7.870 130.816 122.820 0.210 0.000 2.306 210 A HA 0.774 5.094 4.320 -0.001 0.000 0.314 210 A C -0.468 177.223 177.584 0.178 0.000 1.164 210 A CA -0.570 51.598 52.037 0.218 0.000 0.822 210 A CB 1.402 20.538 19.000 0.227 0.000 1.130 210 A HN 0.757 nan 8.150 nan 0.000 0.496 211 M N 3.449 123.085 119.600 0.060 0.000 2.243 211 M HA 0.396 4.875 4.480 -0.001 0.000 0.324 211 M C -1.369 174.846 176.300 -0.141 0.000 1.031 211 M CA -0.636 54.538 55.300 -0.209 0.000 0.949 211 M CB 1.386 33.812 32.600 -0.291 0.000 1.615 211 M HN 0.404 nan 8.290 nan 0.000 0.430 212 V N 5.020 124.826 119.914 -0.180 0.000 2.446 212 V HA 0.088 4.207 4.120 -0.001 0.000 0.276 212 V C 1.222 177.205 176.094 -0.186 0.000 1.030 212 V CA 0.589 62.805 62.300 -0.139 0.000 1.033 212 V CB 0.514 32.264 31.823 -0.121 0.000 0.993 212 V HN 1.015 nan 8.190 nan 0.000 0.477 213 T N -0.342 114.121 114.554 -0.152 0.000 3.044 213 T HA 0.232 4.582 4.350 -0.001 0.000 0.260 213 T C 0.160 174.746 174.700 -0.191 0.000 1.019 213 T CA 0.131 62.144 62.100 -0.144 0.000 0.921 213 T CB -0.011 68.817 68.868 -0.067 0.000 1.053 213 T HN 0.822 nan 8.240 nan 0.000 0.533 214 D N -0.549 119.692 120.400 -0.265 0.000 2.755 214 D HA 0.052 4.691 4.640 -0.001 0.000 0.277 214 D C -1.469 174.623 176.300 -0.347 0.000 1.261 214 D CA -0.674 53.150 54.000 -0.294 0.000 0.759 214 D CB 0.336 41.018 40.800 -0.196 0.000 1.279 214 D HN -0.000 nan 8.370 nan 0.000 0.420 215 Y N 0.446 120.746 120.300 -0.000 0.000 2.683 215 Y HA 0.188 4.738 4.550 -0.000 0.000 0.297 215 Y C 0.901 176.846 175.900 0.075 0.000 1.147 215 Y CA 0.016 58.160 58.100 0.072 0.000 1.274 215 Y CB -0.469 38.049 38.460 0.096 0.000 1.143 215 Y HN 0.588 nan 8.280 nan 0.000 0.527 216 D N -0.281 120.152 120.400 0.055 0.000 3.608 216 D HA -0.310 4.330 4.640 -0.001 0.000 0.152 216 D C 1.229 177.429 176.300 -0.167 0.000 0.971 216 D CA 2.730 56.690 54.000 -0.067 0.000 1.072 216 D CB -0.660 40.159 40.800 0.033 0.000 0.507 216 D HN 0.092 nan 8.370 nan 0.000 0.520 217 V N -1.726 117.955 119.914 -0.388 0.000 3.649 217 V HA 0.286 4.405 4.120 -0.001 0.000 0.275 217 V C 1.877 177.732 176.094 -0.398 0.000 1.281 217 V CA 0.968 63.011 62.300 -0.428 0.000 1.143 217 V CB -0.670 30.829 31.823 -0.539 0.000 0.892 217 V HN 0.407 nan 8.190 nan 0.000 0.441 218 F N 1.922 121.891 119.950 0.032 0.000 2.710 218 F HA 0.610 5.137 4.527 -0.001 0.000 0.298 218 F C 1.739 177.519 175.800 -0.033 0.000 1.137 218 F CA 0.011 58.012 58.000 0.002 0.000 1.444 218 F CB -0.628 38.374 39.000 0.003 0.000 1.111 218 F HN 0.294 nan 8.300 nan 0.000 0.580 219 A N 0.352 123.247 122.820 0.126 0.000 2.240 219 A HA 0.571 4.891 4.320 -0.001 0.000 0.292 219 A C 1.638 179.239 177.584 0.029 0.000 1.121 219 A CA 0.325 52.395 52.037 0.054 0.000 0.851 219 A CB -0.223 18.857 19.000 0.134 0.000 1.167 219 A HN 0.266 nan 8.150 nan 0.000 0.503 220 E N -0.281 119.928 120.200 0.015 0.000 2.153 220 E HA -0.039 4.310 4.350 -0.001 0.000 0.194 220 E C 0.762 177.363 176.600 0.001 0.000 0.988 220 E CA 1.363 57.766 56.400 0.006 0.000 0.811 220 E CB -0.352 29.350 29.700 0.004 0.000 0.746 220 E HN 0.753 nan 8.360 nan 0.000 0.466 221 I N 1.173 121.747 120.570 0.007 0.000 2.355 221 I HA 0.354 4.524 4.170 -0.001 0.000 0.288 221 I C -2.563 173.543 176.117 -0.019 0.000 0.999 221 I CA -2.999 58.297 61.300 -0.006 0.000 1.163 221 I CB 2.326 40.326 38.000 -0.001 0.000 1.316 221 I HN 0.005 nan 8.210 nan 0.000 0.454 222 P HA 0.001 nan 4.420 nan 0.000 0.272 222 P C -0.191 177.032 177.300 -0.129 0.000 1.240 222 P CA -0.096 62.950 63.100 -0.090 0.000 0.791 222 P CB 1.117 32.754 31.700 -0.104 0.000 0.978 223 V N 1.792 121.571 119.914 -0.225 0.000 2.814 223 V HA 0.112 4.232 4.120 -0.001 0.000 0.307 223 V C 0.255 176.103 176.094 -0.409 0.000 1.089 223 V CA 1.254 63.328 62.300 -0.375 0.000 1.212 223 V CB -0.092 31.342 31.823 -0.647 0.000 0.912 223 V HN 1.012 nan 8.190 nan 0.000 0.497 224 T N 3.355 117.748 114.554 -0.269 0.000 2.906 224 T HA 0.721 5.070 4.350 -0.001 0.000 0.295 224 T C 0.749 175.484 174.700 0.058 0.000 1.075 224 T CA -0.231 61.841 62.100 -0.048 0.000 1.005 224 T CB 1.761 70.632 68.868 0.006 0.000 1.136 224 T HN 1.087 nan 8.240 nan 0.000 0.498 225 A N 0.345 123.323 122.820 0.263 0.000 1.972 225 A HA -0.047 4.273 4.320 -0.001 0.000 0.219 225 A C 2.130 179.752 177.584 0.062 0.000 1.169 225 A CA 1.943 54.103 52.037 0.206 0.000 0.635 225 A CB -1.065 18.012 19.000 0.128 0.000 0.810 225 A HN 1.026 nan 8.150 nan 0.000 0.446 226 E N -0.232 119.989 120.200 0.035 0.000 2.085 226 E HA -0.271 4.079 4.350 -0.001 0.000 0.194 226 E C 2.033 178.631 176.600 -0.003 0.000 0.994 226 E CA 1.479 57.882 56.400 0.006 0.000 0.801 226 E CB -0.162 29.541 29.700 0.005 0.000 0.743 226 E HN 0.784 nan 8.360 nan 0.000 0.453 227 E N -0.117 120.075 120.200 -0.013 0.000 2.072 227 E HA -0.159 4.191 4.350 -0.001 0.000 0.191 227 E C 2.129 178.710 176.600 -0.031 0.000 0.985 227 E CA 1.267 57.649 56.400 -0.031 0.000 0.801 227 E CB 0.143 29.809 29.700 -0.057 0.000 0.750 227 E HN 0.170 nan 8.360 nan 0.000 0.452 228 V N 0.818 120.720 119.914 -0.019 0.000 2.287 228 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 228 V C 2.691 178.791 176.094 0.011 0.000 1.053 228 V CA 2.244 64.545 62.300 0.001 0.000 1.027 228 V CB -1.034 30.829 31.823 0.066 0.000 0.646 228 V HN 0.480 nan 8.190 nan 0.000 0.447 229 T N -0.223 114.336 114.554 0.009 0.000 2.788 229 T HA -0.212 4.138 4.350 -0.001 0.000 0.268 229 T C 2.177 176.883 174.700 0.009 0.000 1.044 229 T CA 2.411 64.516 62.100 0.008 0.000 1.139 229 T CB -0.190 68.667 68.868 -0.017 0.000 0.867 229 T HN 0.579 nan 8.240 nan 0.000 0.454 230 R N 0.515 121.015 120.500 -0.001 0.000 2.066 230 R HA 0.124 4.464 4.340 -0.001 0.000 0.232 230 R C 2.731 179.027 176.300 -0.007 0.000 1.131 230 R CA 1.837 57.936 56.100 -0.003 0.000 0.955 230 R CB -1.461 28.834 30.300 -0.007 0.000 0.851 230 R HN 0.473 nan 8.270 nan 0.000 0.432 231 V N 0.652 120.554 119.914 -0.020 0.000 2.427 231 V HA -0.230 3.890 4.120 -0.001 0.000 0.248 231 V C 2.622 178.699 176.094 -0.028 0.000 1.051 231 V CA 2.082 64.360 62.300 -0.036 0.000 1.048 231 V CB -0.417 31.366 31.823 -0.068 0.000 0.666 231 V HN 0.621 nan 8.190 nan 0.000 0.456 232 M N 1.321 120.916 119.600 -0.008 0.000 2.117 232 M HA -0.034 4.445 4.480 -0.001 0.000 0.262 232 M C 2.038 178.357 176.300 0.032 0.000 1.065 232 M CA 2.147 57.456 55.300 0.016 0.000 1.114 232 M CB -0.777 31.855 32.600 0.053 0.000 1.361 232 M HN 0.222 nan 8.290 nan 0.000 0.408 233 A N -0.212 122.626 122.820 0.030 0.000 1.972 233 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 233 A C 1.976 179.575 177.584 0.025 0.000 1.169 233 A CA 1.902 53.959 52.037 0.034 0.000 0.635 233 A CB -0.932 18.085 19.000 0.028 0.000 0.810 233 A HN 0.714 nan 8.150 nan 0.000 0.446 234 E N -0.633 119.574 120.200 0.012 0.000 2.418 234 E HA -0.107 4.243 4.350 -0.001 0.000 0.197 234 E C 0.337 176.945 176.600 0.013 0.000 1.026 234 E CA 0.991 57.395 56.400 0.008 0.000 0.862 234 E CB -0.132 29.566 29.700 -0.004 0.000 0.799 234 E HN 0.751 nan 8.360 nan 0.000 0.518 235 N N -1.110 117.600 118.700 0.018 0.000 2.197 235 N HA 0.051 4.791 4.740 -0.001 0.000 0.228 235 N C 0.699 176.268 175.510 0.099 0.000 1.212 235 N CA 0.004 53.078 53.050 0.040 0.000 0.883 235 N CB 0.969 39.438 38.487 -0.029 0.000 1.107 235 N HN -0.122 nan 8.380 nan 0.000 0.519 236 T N 0.199 114.801 114.554 0.079 0.000 2.788 236 T HA -0.181 4.169 4.350 -0.001 0.000 0.268 236 T C 2.298 177.044 174.700 0.077 0.000 1.044 236 T CA 2.042 64.196 62.100 0.090 0.000 1.139 236 T CB -0.271 68.638 68.868 0.068 0.000 0.867 236 T HN 0.569 nan 8.240 nan 0.000 0.454 237 E N 2.175 122.407 120.200 0.054 0.000 2.058 237 E HA -0.215 4.135 4.350 -0.001 0.000 0.194 237 E C 1.973 178.596 176.600 0.039 0.000 0.997 237 E CA 1.589 58.006 56.400 0.029 0.000 0.801 237 E CB -0.694 29.015 29.700 0.016 0.000 0.746 237 E HN 0.605 nan 8.360 nan 0.000 0.450 238 K N -0.335 120.118 120.400 0.089 0.000 2.057 238 K HA 0.074 4.394 4.320 -0.001 0.000 0.207 238 K C 2.647 179.286 176.600 0.065 0.000 1.049 238 K CA 0.934 57.284 56.287 0.105 0.000 0.931 238 K CB -0.193 32.448 32.500 0.236 0.000 0.714 238 K HN 0.359 nan 8.250 nan 0.000 0.440 239 A N 1.923 124.856 122.820 0.188 0.000 1.933 239 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 239 A C 1.887 179.465 177.584 -0.011 0.000 1.175 239 A CA 1.530 53.631 52.037 0.106 0.000 0.628 239 A CB -0.270 18.894 19.000 0.273 0.000 0.814 239 A HN 0.196 nan 8.150 nan 0.000 0.444 240 K N -0.216 120.188 120.400 0.008 0.000 2.097 240 K HA -0.100 4.220 4.320 -0.001 0.000 0.205 240 K C 2.033 178.613 176.600 -0.033 0.000 1.050 240 K CA 1.495 57.768 56.287 -0.024 0.000 0.938 240 K CB -0.124 32.353 32.500 -0.037 0.000 0.718 240 K HN 0.430 nan 8.250 nan 0.000 0.442 241 K N 0.598 120.970 120.400 -0.046 0.000 2.057 241 K HA -0.123 4.196 4.320 -0.001 0.000 0.206 241 K C 2.069 178.641 176.600 -0.047 0.000 1.050 241 K CA 0.814 57.076 56.287 -0.042 0.000 0.935 241 K CB -0.153 32.316 32.500 -0.052 0.000 0.715 241 K HN 0.001 nan 8.250 nan 0.000 0.439 242 L N 1.397 122.544 121.223 -0.128 0.000 2.017 242 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 242 L C 2.076 178.861 176.870 -0.142 0.000 1.073 242 L CA 1.421 56.145 54.840 -0.193 0.000 0.745 242 L CB -0.584 41.239 42.059 -0.392 0.000 0.894 242 L HN 0.084 nan 8.230 nan 0.000 0.432 243 L N -1.472 119.684 121.223 -0.111 0.000 2.017 243 L HA -0.248 4.092 4.340 -0.001 0.000 0.208 243 L C 2.394 179.221 176.870 -0.072 0.000 1.073 243 L CA 1.948 56.735 54.840 -0.089 0.000 0.745 243 L CB -1.038 40.986 42.059 -0.059 0.000 0.894 243 L HN 0.461 nan 8.230 nan 0.000 0.432 244 Y N -0.082 120.124 120.300 -0.157 0.000 2.181 244 Y HA -0.241 4.308 4.550 -0.001 0.000 0.288 244 Y C 2.364 178.178 175.900 -0.144 0.000 1.146 244 Y CA 1.952 59.958 58.100 -0.156 0.000 1.164 244 Y CB -0.471 37.907 38.460 -0.138 0.000 0.982 244 Y HN 0.256 nan 8.280 nan 0.000 0.515 245 A N -0.242 122.571 122.820 -0.012 0.000 1.898 245 A HA -0.162 4.158 4.320 -0.001 0.000 0.216 245 A C 2.144 179.620 177.584 -0.180 0.000 1.181 245 A CA 1.630 53.610 52.037 -0.095 0.000 0.620 245 A CB -1.167 17.807 19.000 -0.044 0.000 0.819 245 A HN 0.534 nan 8.150 nan 0.000 0.442 246 L N 0.067 121.183 121.223 -0.178 0.000 2.046 246 L HA -0.092 4.248 4.340 -0.001 0.000 0.208 246 L C 2.191 178.900 176.870 -0.269 0.000 1.077 246 L CA 1.685 56.400 54.840 -0.208 0.000 0.747 246 L CB -0.477 41.468 42.059 -0.190 0.000 0.896 246 L HN 0.427 nan 8.230 nan 0.000 0.432 247 I N -0.629 119.774 120.570 -0.278 0.000 2.208 247 I HA -0.325 3.845 4.170 -0.001 0.000 0.245 247 I C 2.456 178.376 176.117 -0.328 0.000 1.097 247 I CA 1.159 62.274 61.300 -0.309 0.000 1.363 247 I CB -0.428 37.391 38.000 -0.301 0.000 1.051 247 I HN 0.409 nan 8.210 nan 0.000 0.413 248 Q N 0.476 120.065 119.800 -0.351 0.000 2.170 248 Q HA -0.231 4.109 4.340 -0.001 0.000 0.203 248 Q C 2.122 177.981 176.000 -0.234 0.000 0.976 248 Q CA 1.252 56.871 55.803 -0.306 0.000 0.858 248 Q CB -0.269 28.272 28.738 -0.329 0.000 0.907 248 Q HN 0.520 nan 8.270 nan 0.000 0.433 249 K N 0.397 120.654 120.400 -0.239 0.000 2.365 249 K HA 0.055 4.375 4.320 -0.001 0.000 0.197 249 K C 0.422 176.869 176.600 -0.255 0.000 1.042 249 K CA -0.072 56.091 56.287 -0.207 0.000 0.987 249 K CB 0.185 32.575 32.500 -0.184 0.000 0.779 249 K HN 0.089 nan 8.250 nan 0.000 0.484 250 L N 3.144 124.138 121.223 -0.380 0.000 2.453 250 L HA 0.125 4.464 4.340 -0.001 0.000 0.272 250 L C -2.106 174.575 176.870 -0.315 0.000 1.182 250 L CA -1.859 52.636 54.840 -0.576 0.000 0.858 250 L CB 0.149 41.580 42.059 -1.047 0.000 1.120 250 L HN -0.005 nan 8.230 nan 0.000 0.474 251 P HA 0.134 nan 4.420 nan 0.000 0.274 251 P C 0.742 178.184 177.300 0.237 0.000 1.256 251 P CA -0.046 63.113 63.100 0.100 0.000 0.795 251 P CB 0.554 32.389 31.700 0.225 0.000 1.038 252 E N -0.116 120.200 120.200 0.192 0.000 2.058 252 E HA -0.018 4.332 4.350 -0.001 0.000 0.194 252 E C 1.007 177.803 176.600 0.326 0.000 0.997 252 E CA 2.137 58.662 56.400 0.208 0.000 0.801 252 E CB -1.084 28.683 29.700 0.112 0.000 0.746 252 E HN 0.635 nan 8.360 nan 0.000 0.450 253 K N 0.529 121.087 120.400 0.263 0.000 2.426 253 K HA 0.643 4.963 4.320 -0.001 0.000 0.251 253 K C -2.796 173.808 176.600 0.007 0.000 0.941 253 K CA -1.257 55.078 56.287 0.081 0.000 0.808 253 K CB 1.034 33.530 32.500 -0.006 0.000 1.265 253 K HN 0.160 nan 8.250 nan 0.000 0.432 263 N N 1.804 120.479 118.700 -0.042 0.000 2.586 263 N HA 0.309 5.049 4.740 -0.001 0.000 0.206 263 N C -0.010 175.475 175.510 -0.043 0.000 1.377 263 N CA 1.150 54.166 53.050 -0.057 0.000 0.871 263 N CB -0.407 38.029 38.487 -0.084 0.000 1.107 263 N HN 0.742 nan 8.380 nan 0.000 0.462 264 S N -0.027 115.654 115.700 -0.032 0.000 2.446 264 S HA 0.342 4.812 4.470 -0.001 0.000 0.230 264 S C 0.295 174.875 174.600 -0.033 0.000 1.051 264 S CA -0.730 57.452 58.200 -0.030 0.000 1.113 264 S CB -0.197 62.986 63.200 -0.028 0.000 1.184 264 S HN 0.155 nan 8.310 nan 0.000 0.435 265 L N 1.300 122.501 121.223 -0.036 0.000 2.478 265 L HA -0.027 4.312 4.340 -0.001 0.000 0.223 265 L C 3.022 179.850 176.870 -0.070 0.000 1.140 265 L CA 1.148 55.951 54.840 -0.063 0.000 0.842 265 L CB -0.308 41.712 42.059 -0.065 0.000 0.953 265 L HN 0.815 nan 8.230 nan 0.000 0.452 266 K N 0.493 120.866 120.400 -0.046 0.000 2.052 266 K HA -0.288 4.031 4.320 -0.001 0.000 0.215 266 K C 1.962 178.538 176.600 -0.040 0.000 1.053 266 K CA 2.439 58.703 56.287 -0.039 0.000 0.934 266 K CB -1.987 30.497 32.500 -0.027 0.000 0.717 266 K HN 0.559 nan 8.250 nan 0.000 0.450 267 T N -3.068 111.464 114.554 -0.036 0.000 3.113 267 T HA 0.452 4.802 4.350 -0.001 0.000 0.256 267 T C 1.996 176.676 174.700 -0.034 0.000 1.131 267 T CA 0.901 62.983 62.100 -0.030 0.000 1.074 267 T CB 0.172 69.026 68.868 -0.023 0.000 0.944 267 T HN 0.499 nan 8.240 nan 0.000 0.516 268 A N 0.847 123.633 122.820 -0.056 0.000 2.195 268 A HA 0.507 4.827 4.320 -0.001 0.000 0.210 268 A C 0.948 178.475 177.584 -0.095 0.000 1.165 268 A CA -0.223 51.775 52.037 -0.066 0.000 0.806 268 A CB -0.230 18.707 19.000 -0.105 0.000 0.847 268 A HN 0.550 nan 8.150 nan 0.000 0.482 269 L N 1.281 122.442 121.223 -0.104 0.000 2.319 269 L HA 0.229 4.569 4.340 -0.001 0.000 0.280 269 L C 0.199 177.047 176.870 -0.037 0.000 1.099 269 L CA -0.549 54.227 54.840 -0.107 0.000 0.828 269 L CB 1.227 43.230 42.059 -0.093 0.000 1.150 269 L HN 0.017 nan 8.230 nan 0.000 0.442 270 V N 0.000 119.907 119.914 -0.012 0.000 2.409 270 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 270 V CA 0.000 62.316 62.300 0.026 0.000 1.235 270 V CB 0.000 31.863 31.823 0.066 0.000 1.184 270 V HN 0.000 nan 8.190 nan 0.000 0.556