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 3nce_1_A DATA FIRST_RESID 14 DATA SEQUENCE MLRDLFDRAV VLSAYIHNLS SEMFSEFDKR YTHGRGFITK AINScHTSSL DATA SEQUENCE ATPEDKEQAQ QMNQKDFLSL IVSILRSWNE PLYHLVTEVR GMQEAPEAIL DATA SEQUENCE SKAVEIEEQT KRLLERMELI VSQVHPETKE NEIYPVWSGL PSLQMADEES DATA SEQUENCE RLSAYYNLLH cLRRDSHKID NYLKLLKcRI IHNNNc 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 14 M HA 0.000 nan 4.480 nan 0.000 0.227 14 M C 0.000 176.310 176.300 0.016 0.000 1.140 14 M CA 0.000 55.301 55.300 0.003 0.000 0.988 14 M CB 0.000 32.600 32.600 0.000 0.000 1.302 15 L N 1.531 122.774 121.223 0.035 0.000 2.042 15 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 15 L C 1.765 178.734 176.870 0.165 0.000 1.076 15 L CA 1.911 56.811 54.840 0.100 0.000 0.749 15 L CB -0.003 42.128 42.059 0.119 0.000 0.893 15 L HN 0.695 nan 8.230 nan 0.000 0.432 16 R N -0.461 120.094 120.500 0.091 0.000 2.075 16 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 16 R C 1.910 178.271 176.300 0.102 0.000 1.126 16 R CA 1.548 57.702 56.100 0.091 0.000 0.963 16 R CB -0.324 29.993 30.300 0.028 0.000 0.858 16 R HN 0.320 nan 8.270 nan 0.000 0.435 17 D N 0.609 121.044 120.400 0.058 0.000 2.144 17 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 17 D C 1.909 178.226 176.300 0.029 0.000 0.984 17 D CA 0.965 54.987 54.000 0.037 0.000 0.834 17 D CB -0.051 40.757 40.800 0.013 0.000 0.955 17 D HN 0.157 nan 8.370 nan 0.000 0.465 18 L N -0.518 120.713 121.223 0.014 0.000 2.027 18 L HA -0.148 4.192 4.340 -0.000 0.000 0.206 18 L C 2.319 179.138 176.870 -0.086 0.000 1.074 18 L CA 0.762 55.565 54.840 -0.061 0.000 0.745 18 L CB -0.244 41.741 42.059 -0.124 0.000 0.898 18 L HN -0.030 nan 8.230 nan 0.000 0.433 19 F N 0.599 120.536 119.950 -0.022 0.000 2.102 19 F HA -0.268 4.258 4.527 -0.000 0.000 0.298 19 F C 2.354 178.147 175.800 -0.012 0.000 1.105 19 F CA 1.616 59.604 58.000 -0.019 0.000 1.239 19 F CB -0.409 38.580 39.000 -0.019 0.000 0.991 19 F HN 0.146 nan 8.300 nan 0.000 0.474 20 D N -0.434 120.076 120.400 0.185 0.000 2.104 20 D HA -0.198 4.441 4.640 -0.000 0.000 0.194 20 D C 2.337 178.669 176.300 0.055 0.000 0.994 20 D CA 1.161 55.225 54.000 0.106 0.000 0.830 20 D CB -0.306 40.536 40.800 0.070 0.000 0.959 20 D HN -0.011 nan 8.370 nan 0.000 0.452 21 R N 1.075 121.587 120.500 0.021 0.000 2.092 21 R HA 0.064 4.404 4.340 -0.000 0.000 0.231 21 R C 1.869 178.157 176.300 -0.021 0.000 1.119 21 R CA 1.563 57.656 56.100 -0.012 0.000 0.970 21 R CB -0.840 29.441 30.300 -0.031 0.000 0.864 21 R HN 0.071 nan 8.270 nan 0.000 0.440 22 A N -0.270 122.530 122.820 -0.034 0.000 1.933 22 A HA -0.085 4.234 4.320 -0.000 0.000 0.218 22 A C 2.283 179.867 177.584 0.001 0.000 1.175 22 A CA 1.754 53.762 52.037 -0.048 0.000 0.628 22 A CB -0.585 18.339 19.000 -0.126 0.000 0.814 22 A HN 0.183 nan 8.150 nan 0.000 0.444 23 V N -0.610 119.330 119.914 0.042 0.000 2.488 23 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 23 V C 2.547 178.661 176.094 0.035 0.000 1.046 23 V CA 1.542 63.870 62.300 0.048 0.000 1.053 23 V CB -0.357 31.513 31.823 0.079 0.000 0.679 23 V HN 0.367 nan 8.190 nan 0.000 0.458 24 V N 0.094 120.024 119.914 0.026 0.000 2.282 24 V HA -0.310 3.809 4.120 -0.000 0.000 0.249 24 V C 2.313 178.428 176.094 0.035 0.000 1.057 24 V CA 2.242 64.553 62.300 0.018 0.000 1.032 24 V CB -0.550 31.262 31.823 -0.017 0.000 0.645 24 V HN 0.438 nan 8.190 nan 0.000 0.447 25 L N 0.620 121.851 121.223 0.013 0.000 1.994 25 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 25 L C 2.774 179.692 176.870 0.079 0.000 1.071 25 L CA 2.007 56.871 54.840 0.041 0.000 0.745 25 L CB -0.799 41.261 42.059 0.002 0.000 0.892 25 L HN 0.567 nan 8.230 nan 0.000 0.431 26 S N -0.016 115.704 115.700 0.033 0.000 2.382 26 S HA -0.147 4.323 4.470 -0.000 0.000 0.228 26 S C 2.110 176.732 174.600 0.037 0.000 1.027 26 S CA 0.847 59.054 58.200 0.011 0.000 0.991 26 S CB -0.445 62.738 63.200 -0.028 0.000 0.823 26 S HN 0.356 nan 8.310 nan 0.000 0.469 27 A N 0.550 123.405 122.820 0.059 0.000 1.929 27 A HA 0.055 4.375 4.320 -0.000 0.000 0.216 27 A C 2.041 179.701 177.584 0.126 0.000 1.176 27 A CA 1.262 53.348 52.037 0.081 0.000 0.628 27 A CB -1.131 17.911 19.000 0.069 0.000 0.816 27 A HN 0.626 nan 8.150 nan 0.000 0.444 28 Y N 0.518 120.818 120.300 -0.001 0.000 2.181 28 Y HA -0.158 4.392 4.550 -0.000 0.000 0.288 28 Y C 1.937 177.818 175.900 -0.031 0.000 1.146 28 Y CA 1.690 59.782 58.100 -0.014 0.000 1.164 28 Y CB -0.226 38.222 38.460 -0.019 0.000 0.982 28 Y HN 0.270 nan 8.280 nan 0.000 0.515 29 I N -0.667 119.932 120.570 0.048 0.000 2.179 29 I HA -0.339 3.831 4.170 -0.000 0.000 0.242 29 I C 2.421 178.464 176.117 -0.124 0.000 1.088 29 I CA 1.910 63.166 61.300 -0.073 0.000 1.357 29 I CB -0.562 37.426 38.000 -0.021 0.000 1.051 29 I HN 0.283 nan 8.210 nan 0.000 0.409 30 H N 1.058 120.052 119.070 -0.127 0.000 2.353 30 H HA -0.203 4.353 4.556 -0.001 0.000 0.300 30 H C 1.981 177.239 175.328 -0.117 0.000 1.090 30 H CA 2.246 58.219 56.048 -0.124 0.000 1.327 30 H CB -0.239 29.471 29.762 -0.087 0.000 1.383 30 H HN 0.239 nan 8.280 nan 0.000 0.508 31 N N -0.064 118.477 118.700 -0.265 0.000 2.061 31 N HA -0.154 4.586 4.740 -0.000 0.000 0.193 31 N C 1.935 177.240 175.510 -0.341 0.000 1.030 31 N CA 1.822 54.688 53.050 -0.307 0.000 0.856 31 N CB -0.336 38.046 38.487 -0.174 0.000 1.023 31 N HN 0.453 nan 8.380 nan 0.000 0.424 32 L N -0.123 120.874 121.223 -0.377 0.000 2.046 32 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 32 L C 2.478 179.203 176.870 -0.243 0.000 1.077 32 L CA 1.471 56.117 54.840 -0.323 0.000 0.747 32 L CB -0.650 41.185 42.059 -0.373 0.000 0.896 32 L HN 0.364 nan 8.230 nan 0.000 0.432 33 S N -1.925 113.614 115.700 -0.269 0.000 2.402 33 S HA -0.178 4.291 4.470 -0.000 0.000 0.229 33 S C 2.144 176.633 174.600 -0.186 0.000 1.021 33 S CA 1.248 59.316 58.200 -0.221 0.000 0.974 33 S CB -0.292 62.760 63.200 -0.247 0.000 0.800 33 S HN 0.336 nan 8.310 nan 0.000 0.484 34 S N 1.693 117.201 115.700 -0.320 0.000 2.368 34 S HA -0.098 4.371 4.470 -0.000 0.000 0.224 34 S C 1.912 176.476 174.600 -0.060 0.000 1.029 34 S CA 1.254 59.320 58.200 -0.224 0.000 0.988 34 S CB -0.488 62.437 63.200 -0.459 0.000 0.838 34 S HN 0.709 nan 8.310 nan 0.000 0.462 35 E N 0.484 120.619 120.200 -0.109 0.000 2.072 35 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 35 E C 2.120 178.707 176.600 -0.022 0.000 0.985 35 E CA 1.203 57.566 56.400 -0.062 0.000 0.801 35 E CB -0.241 29.405 29.700 -0.090 0.000 0.750 35 E HN 0.544 nan 8.360 nan 0.000 0.452 36 M N 0.410 119.995 119.600 -0.026 0.000 2.080 36 M HA -0.209 4.271 4.480 -0.000 0.000 0.260 36 M C 2.143 178.501 176.300 0.097 0.000 1.068 36 M CA 1.562 56.877 55.300 0.024 0.000 1.109 36 M CB -0.133 32.465 32.600 -0.003 0.000 1.342 36 M HN 0.137 nan 8.290 nan 0.000 0.405 37 F N 0.158 120.087 119.950 -0.034 0.000 2.134 37 F HA -0.212 4.314 4.527 -0.001 0.000 0.299 37 F C 2.671 178.521 175.800 0.084 0.000 1.097 37 F CA 1.933 59.934 58.000 0.001 0.000 1.264 37 F CB -0.815 38.139 39.000 -0.077 0.000 1.001 37 F HN 0.314 nan 8.300 nan 0.000 0.479 38 S N 0.003 115.689 115.700 -0.024 0.000 2.353 38 S HA -0.263 4.206 4.470 -0.000 0.000 0.222 38 S C 1.985 176.514 174.600 -0.118 0.000 1.035 38 S CA 1.880 60.024 58.200 -0.094 0.000 1.025 38 S CB -0.670 62.525 63.200 -0.007 0.000 0.902 38 S HN 0.649 nan 8.310 nan 0.000 0.440 39 E N -0.346 119.823 120.200 -0.051 0.000 2.077 39 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 39 E C 1.835 178.432 176.600 -0.004 0.000 0.989 39 E CA 1.370 57.746 56.400 -0.039 0.000 0.800 39 E CB -0.349 29.345 29.700 -0.010 0.000 0.746 39 E HN 0.697 nan 8.360 nan 0.000 0.452 40 F N 2.309 122.224 119.950 -0.058 0.000 2.095 40 F HA -0.236 4.291 4.527 -0.001 0.000 0.298 40 F C 1.996 177.795 175.800 -0.001 0.000 1.104 40 F CA 1.907 59.937 58.000 0.049 0.000 1.232 40 F CB -0.114 38.897 39.000 0.018 0.000 0.987 40 F HN -0.085 nan 8.300 nan 0.000 0.475 41 D N 0.362 120.715 120.400 -0.078 0.000 2.117 41 D HA -0.227 4.412 4.640 -0.000 0.000 0.197 41 D C 2.056 178.274 176.300 -0.137 0.000 0.987 41 D CA 1.806 55.740 54.000 -0.110 0.000 0.829 41 D CB -0.198 40.447 40.800 -0.260 0.000 0.961 41 D HN 0.466 nan 8.370 nan 0.000 0.460 42 K N -0.150 120.125 120.400 -0.209 0.000 2.217 42 K HA -0.024 4.295 4.320 -0.000 0.000 0.202 42 K C 2.134 178.590 176.600 -0.240 0.000 1.051 42 K CA 0.949 57.072 56.287 -0.273 0.000 0.952 42 K CB -0.110 32.224 32.500 -0.276 0.000 0.736 42 K HN -0.020 nan 8.250 nan 0.000 0.453 43 R N -1.449 118.859 120.500 -0.320 0.000 2.282 43 R HA 0.109 4.448 4.340 -0.000 0.000 0.195 43 R C 0.461 176.345 176.300 -0.694 0.000 0.909 43 R CA 0.464 56.266 56.100 -0.495 0.000 1.039 43 R CB 0.337 30.284 30.300 -0.589 0.000 1.015 43 R HN 0.329 nan 8.270 nan 0.000 0.513 44 Y N -2.284 117.738 120.300 -0.462 0.000 2.619 44 Y HA 0.096 4.645 4.550 -0.001 0.000 0.273 44 Y C 1.689 177.304 175.900 -0.475 0.000 1.175 44 Y CA 0.675 58.454 58.100 -0.535 0.000 1.157 44 Y CB 0.939 38.842 38.460 -0.929 0.000 1.329 44 Y HN 0.042 nan 8.280 nan 0.000 0.503 45 T N -3.786 110.589 114.554 -0.300 0.000 3.003 45 T HA 0.092 4.441 4.350 -0.000 0.000 0.261 45 T C 1.400 176.155 174.700 0.091 0.000 1.003 45 T CA 0.265 62.190 62.100 -0.291 0.000 0.917 45 T CB -0.386 68.239 68.868 -0.406 0.000 1.084 45 T HN 0.369 nan 8.240 nan 0.000 0.522 46 H N 2.167 121.214 119.070 -0.039 0.000 2.357 46 H HA -0.041 4.516 4.556 0.000 0.000 0.296 46 H C 1.221 176.584 175.328 0.058 0.000 1.108 46 H CA 1.273 57.329 56.048 0.013 0.000 1.273 46 H CB -0.279 29.464 29.762 -0.032 0.000 1.367 46 H HN 0.502 nan 8.280 nan 0.000 0.498 47 G N 0.660 109.481 108.800 0.035 0.000 3.288 47 G HA2 0.456 4.416 3.960 -0.000 0.000 0.337 47 G HA3 0.456 4.416 3.960 -0.000 0.000 0.337 47 G C -0.731 174.226 174.900 0.095 0.000 1.142 47 G CA -0.396 44.700 45.100 -0.007 0.000 1.304 47 G HN 0.175 nan 8.290 nan 0.000 0.475 48 R N -0.078 120.468 120.500 0.076 0.000 3.892 48 R HA 0.021 4.361 4.340 -0.000 0.000 0.268 48 R C 0.120 176.265 176.300 -0.259 0.000 0.957 48 R CA -0.351 55.696 56.100 -0.088 0.000 0.927 48 R CB -0.104 30.140 30.300 -0.093 0.000 1.324 48 R HN 0.524 nan 8.270 nan 0.000 0.561 49 G N 1.398 109.937 108.800 -0.436 0.000 3.180 49 G HA2 0.237 4.196 3.960 -0.000 0.000 0.252 49 G HA3 0.237 4.196 3.960 -0.000 0.000 0.252 49 G C 0.640 175.286 174.900 -0.424 0.000 0.871 49 G CA -0.048 44.851 45.100 -0.335 0.000 1.979 49 G HN 0.334 nan 8.290 nan 0.000 0.624 50 F N 0.327 120.144 119.950 -0.221 0.000 2.234 50 F HA 0.089 4.616 4.527 0.001 0.000 0.296 50 F C 2.295 177.834 175.800 -0.435 0.000 1.089 50 F CA -0.010 57.756 58.000 -0.389 0.000 1.343 50 F CB -0.156 38.477 39.000 -0.612 0.000 1.040 50 F HN 0.362 nan 8.300 nan 0.000 0.498 51 I N 0.549 121.014 120.570 -0.175 0.000 2.361 51 I HA -0.240 3.929 4.170 -0.000 0.000 0.251 51 I C 2.591 178.755 176.117 0.077 0.000 1.133 51 I CA 2.021 63.392 61.300 0.118 0.000 1.413 51 I CB -0.941 37.218 38.000 0.266 0.000 1.073 51 I HN 0.277 nan 8.210 nan 0.000 0.424 52 T N -1.243 113.315 114.554 0.008 0.000 2.777 52 T HA -0.211 4.139 4.350 -0.000 0.000 0.266 52 T C 2.017 176.722 174.700 0.009 0.000 1.040 52 T CA 1.641 63.741 62.100 -0.000 0.000 1.141 52 T CB -0.388 68.461 68.868 -0.031 0.000 0.868 52 T HN 0.369 nan 8.240 nan 0.000 0.444 53 K N 1.204 121.602 120.400 -0.003 0.000 2.280 53 K HA 0.221 4.541 4.320 -0.000 0.000 0.202 53 K C 2.179 178.841 176.600 0.103 0.000 1.047 53 K CA 0.983 57.292 56.287 0.036 0.000 0.942 53 K CB -0.241 32.274 32.500 0.025 0.000 0.739 53 K HN 0.478 nan 8.250 nan 0.000 0.457 54 A N 1.007 123.913 122.820 0.145 0.000 2.276 54 A HA 0.071 4.391 4.320 -0.000 0.000 0.212 54 A C 0.155 177.779 177.584 0.066 0.000 1.230 54 A CA 0.002 52.140 52.037 0.168 0.000 0.844 54 A CB -0.160 19.016 19.000 0.294 0.000 0.860 54 A HN 0.036 nan 8.150 nan 0.000 0.486 55 I N 1.206 121.811 120.570 0.058 0.000 2.436 55 I HA 0.102 4.272 4.170 -0.000 0.000 0.289 55 I C 0.695 176.851 176.117 0.066 0.000 1.083 55 I CA 0.186 61.516 61.300 0.050 0.000 1.372 55 I CB -0.536 37.488 38.000 0.040 0.000 1.408 55 I HN 0.443 nan 8.210 nan 0.000 0.516 56 N N 4.274 123.022 118.700 0.080 0.000 2.921 56 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 56 N C -0.208 175.352 175.510 0.083 0.000 1.118 56 N CA 1.007 54.103 53.050 0.077 0.000 0.740 56 N CB -0.979 37.542 38.487 0.056 0.000 1.091 56 N HN 0.684 nan 8.380 nan 0.000 0.553 57 S N -2.280 113.486 115.700 0.110 0.000 2.941 57 S HA 0.440 4.910 4.470 -0.000 0.000 0.248 57 S C 0.028 174.718 174.600 0.150 0.000 0.962 57 S CA -0.445 57.821 58.200 0.110 0.000 1.092 57 S CB -0.597 62.673 63.200 0.117 0.000 1.113 57 S HN 0.312 nan 8.310 nan 0.000 0.512 58 c N 3.956 122.645 118.600 0.147 0.000 2.350 58 c HA 0.478 5.048 4.570 -0.000 0.000 0.348 58 c C 2.116 176.275 174.090 0.115 0.000 1.260 58 c CA -0.606 55.823 56.329 0.166 0.000 1.966 58 c CB 0.053 42.652 42.510 0.148 0.000 2.380 58 c HN 0.804 nan 8.230 nan 0.000 0.535 59 H N 1.275 120.395 119.070 0.083 0.000 2.491 59 H HA -0.092 4.464 4.556 -0.000 0.000 0.290 59 H C 1.479 176.833 175.328 0.042 0.000 1.050 59 H CA 1.853 57.926 56.048 0.042 0.000 1.309 59 H CB -0.596 29.200 29.762 0.056 0.000 1.392 59 H HN 0.708 nan 8.280 nan 0.000 0.554 60 T N -2.069 112.213 114.554 -0.453 0.000 3.148 60 T HA 0.101 4.451 4.350 -0.000 0.000 0.253 60 T C 1.852 176.537 174.700 -0.025 0.000 1.134 60 T CA 0.434 62.401 62.100 -0.221 0.000 1.051 60 T CB -0.240 68.515 68.868 -0.189 0.000 0.959 60 T HN 0.206 nan 8.240 nan 0.000 0.525 61 S N 2.490 118.194 115.700 0.006 0.000 2.402 61 S HA -0.158 4.312 4.470 -0.000 0.000 0.233 61 S C 2.323 176.947 174.600 0.040 0.000 1.030 61 S CA 1.617 59.840 58.200 0.039 0.000 1.003 61 S CB -0.528 62.702 63.200 0.049 0.000 0.813 61 S HN 0.902 nan 8.310 nan 0.000 0.477 62 S N 0.677 116.399 115.700 0.036 0.000 2.515 62 S HA 0.141 4.610 4.470 -0.000 0.000 0.231 62 S C 0.598 175.221 174.600 0.039 0.000 0.987 62 S CA 0.064 58.285 58.200 0.035 0.000 0.936 62 S CB -0.530 62.690 63.200 0.033 0.000 0.766 62 S HN 0.339 nan 8.310 nan 0.000 0.528 63 L N 1.983 123.236 121.223 0.050 0.000 2.456 63 L HA 0.326 4.666 4.340 -0.000 0.000 0.272 63 L C 0.698 177.599 176.870 0.051 0.000 1.189 63 L CA -0.489 54.388 54.840 0.060 0.000 0.846 63 L CB 0.334 42.446 42.059 0.088 0.000 1.111 63 L HN 0.256 nan 8.230 nan 0.000 0.475 64 A N 2.588 125.428 122.820 0.034 0.000 2.666 64 A HA 0.374 4.694 4.320 -0.000 0.000 0.301 64 A C 0.344 177.932 177.584 0.007 0.000 1.470 64 A CA -0.351 51.693 52.037 0.011 0.000 1.159 64 A CB -0.740 18.251 19.000 -0.014 0.000 1.116 64 A HN 0.694 nan 8.150 nan 0.000 0.548 65 T N 1.062 115.642 114.554 0.043 0.000 2.859 65 T HA 0.684 5.034 4.350 -0.000 0.000 0.281 65 T C -2.787 171.929 174.700 0.028 0.000 1.005 65 T CA -2.103 60.044 62.100 0.079 0.000 1.025 65 T CB 1.395 70.415 68.868 0.253 0.000 0.977 65 T HN 0.326 nan 8.240 nan 0.000 0.458 66 P HA 0.301 nan 4.420 nan 0.000 0.271 66 P C 0.096 177.452 177.300 0.092 0.000 1.216 66 P CA -0.184 62.856 63.100 -0.099 0.000 0.776 66 P CB 0.807 32.314 31.700 -0.321 0.000 0.881 67 E N 0.592 120.826 120.200 0.056 0.000 2.481 67 E HA 0.029 4.379 4.350 -0.000 0.000 0.198 67 E C -0.356 176.297 176.600 0.087 0.000 1.027 67 E CA 0.078 56.532 56.400 0.090 0.000 0.900 67 E CB 0.321 30.057 29.700 0.060 0.000 0.993 67 E HN 0.582 nan 8.360 nan 0.000 0.482 68 D N -2.349 118.095 120.400 0.074 0.000 2.665 68 D HA -0.005 4.635 4.640 -0.000 0.000 0.287 68 D C 0.312 176.652 176.300 0.066 0.000 1.266 68 D CA -0.711 53.331 54.000 0.070 0.000 0.830 68 D CB 0.261 41.086 40.800 0.042 0.000 1.356 68 D HN -0.043 nan 8.370 nan 0.000 0.437 69 K N -0.453 119.987 120.400 0.065 0.000 2.217 69 K HA -0.008 4.312 4.320 -0.000 0.000 0.202 69 K C 0.926 177.546 176.600 0.033 0.000 1.051 69 K CA 0.972 57.301 56.287 0.070 0.000 0.952 69 K CB -0.062 32.479 32.500 0.069 0.000 0.736 69 K HN 0.255 nan 8.250 nan 0.000 0.453 70 E N 1.750 121.960 120.200 0.017 0.000 2.051 70 E HA -0.158 4.191 4.350 -0.000 0.000 0.192 70 E C 2.155 178.735 176.600 -0.034 0.000 0.991 70 E CA 1.571 57.969 56.400 -0.003 0.000 0.799 70 E CB -0.117 29.582 29.700 -0.002 0.000 0.748 70 E HN 0.387 nan 8.360 nan 0.000 0.449 71 Q N -0.005 119.767 119.800 -0.047 0.000 2.096 71 Q HA -0.165 4.174 4.340 -0.000 0.000 0.204 71 Q C 2.246 178.127 176.000 -0.198 0.000 0.982 71 Q CA 1.363 57.102 55.803 -0.106 0.000 0.850 71 Q CB -0.268 28.411 28.738 -0.099 0.000 0.901 71 Q HN 0.315 nan 8.270 nan 0.000 0.422 72 A N 1.296 124.011 122.820 -0.176 0.000 1.873 72 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 72 A C 1.996 179.497 177.584 -0.139 0.000 1.193 72 A CA 1.782 53.659 52.037 -0.266 0.000 0.629 72 A CB -0.674 18.364 19.000 0.065 0.000 0.826 72 A HN 0.395 nan 8.150 nan 0.000 0.447 73 Q N -0.785 119.001 119.800 -0.022 0.000 2.135 73 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 73 Q C 2.073 178.055 176.000 -0.029 0.000 0.981 73 Q CA 1.431 57.241 55.803 0.011 0.000 0.856 73 Q CB -0.236 28.514 28.738 0.020 0.000 0.902 73 Q HN 0.690 nan 8.270 nan 0.000 0.425 74 Q N -0.346 119.408 119.800 -0.076 0.000 2.369 74 Q HA 0.039 4.379 4.340 -0.000 0.000 0.206 74 Q C 0.669 176.601 176.000 -0.115 0.000 0.963 74 Q CA 0.389 56.144 55.803 -0.080 0.000 0.894 74 Q CB 0.074 28.762 28.738 -0.082 0.000 0.965 74 Q HN 0.463 nan 8.270 nan 0.000 0.475 75 M N 2.120 121.596 119.600 -0.206 0.000 2.239 75 M HA 0.010 4.490 4.480 -0.000 0.000 0.348 75 M C 0.598 176.843 176.300 -0.091 0.000 1.239 75 M CA 0.012 55.156 55.300 -0.259 0.000 1.114 75 M CB 0.253 32.450 32.600 -0.671 0.000 1.641 75 M HN 0.056 nan 8.290 nan 0.000 0.453 76 N N 3.161 121.822 118.700 -0.065 0.000 2.412 76 N HA -0.091 4.649 4.740 -0.000 0.000 0.258 76 N C 0.548 176.087 175.510 0.049 0.000 1.236 76 N CA 0.490 53.534 53.050 -0.009 0.000 0.882 76 N CB 0.899 39.368 38.487 -0.029 0.000 1.066 76 N HN 0.748 nan 8.380 nan 0.000 0.465 77 Q N 3.713 123.567 119.800 0.089 0.000 2.061 77 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 77 Q C 1.743 177.771 176.000 0.046 0.000 0.984 77 Q CA 1.500 57.396 55.803 0.154 0.000 0.846 77 Q CB -0.018 28.840 28.738 0.200 0.000 0.902 77 Q HN 0.705 nan 8.270 nan 0.000 0.421 78 K N -0.096 120.175 120.400 -0.214 0.000 2.032 78 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 78 K C 1.333 177.836 176.600 -0.162 0.000 1.048 78 K CA 1.907 57.877 56.287 -0.528 0.000 0.927 78 K CB -0.064 32.034 32.500 -0.669 0.000 0.712 78 K HN 0.265 nan 8.250 nan 0.000 0.441 79 D N 0.038 120.399 120.400 -0.065 0.000 2.178 79 D HA -0.133 4.507 4.640 -0.000 0.000 0.202 79 D C 1.662 178.021 176.300 0.098 0.000 0.974 79 D CA 0.611 54.609 54.000 -0.003 0.000 0.841 79 D CB -0.238 40.549 40.800 -0.023 0.000 0.953 79 D HN 0.153 nan 8.370 nan 0.000 0.478 80 F N 1.282 121.186 119.950 -0.077 0.000 2.113 80 F HA -0.042 4.484 4.527 -0.000 0.000 0.297 80 F C 2.113 177.897 175.800 -0.026 0.000 1.103 80 F CA 0.696 58.647 58.000 -0.082 0.000 1.248 80 F CB -0.734 38.213 39.000 -0.089 0.000 0.999 80 F HN -0.086 nan 8.300 nan 0.000 0.475 81 L N -0.879 120.425 121.223 0.134 0.000 2.042 81 L HA -0.252 4.087 4.340 -0.000 0.000 0.210 81 L C 2.460 179.373 176.870 0.071 0.000 1.076 81 L CA 1.540 56.416 54.840 0.059 0.000 0.749 81 L CB -0.869 41.239 42.059 0.082 0.000 0.893 81 L HN -0.011 nan 8.230 nan 0.000 0.432 82 S N -0.221 115.521 115.700 0.069 0.000 2.423 82 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 82 S C 1.774 176.434 174.600 0.100 0.000 1.014 82 S CA 0.916 59.156 58.200 0.067 0.000 0.965 82 S CB -0.192 63.032 63.200 0.040 0.000 0.785 82 S HN 0.275 nan 8.310 nan 0.000 0.495 83 L N 1.853 123.160 121.223 0.138 0.000 2.056 83 L HA 0.063 4.402 4.340 -0.000 0.000 0.207 83 L C 1.841 178.826 176.870 0.192 0.000 1.078 83 L CA 1.542 56.484 54.840 0.170 0.000 0.749 83 L CB -0.495 41.687 42.059 0.205 0.000 0.901 83 L HN 0.242 nan 8.230 nan 0.000 0.433 84 I N -1.280 119.403 120.570 0.188 0.000 2.163 84 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 84 I C 2.362 178.540 176.117 0.102 0.000 1.085 84 I CA 1.443 62.838 61.300 0.158 0.000 1.347 84 I CB -0.415 37.639 38.000 0.090 0.000 1.044 84 I HN 0.108 nan 8.210 nan 0.000 0.408 85 V N 0.070 120.030 119.914 0.076 0.000 2.332 85 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 85 V C 2.507 178.635 176.094 0.057 0.000 1.055 85 V CA 2.216 64.546 62.300 0.049 0.000 1.038 85 V CB -0.578 31.270 31.823 0.041 0.000 0.651 85 V HN 0.383 nan 8.190 nan 0.000 0.450 86 S N -0.272 115.488 115.700 0.100 0.000 2.382 86 S HA -0.088 4.382 4.470 -0.000 0.000 0.228 86 S C 1.849 176.519 174.600 0.115 0.000 1.027 86 S CA 1.521 59.800 58.200 0.131 0.000 0.991 86 S CB -0.310 62.997 63.200 0.178 0.000 0.823 86 S HN 0.515 nan 8.310 nan 0.000 0.469 87 I N 1.179 121.837 120.570 0.146 0.000 2.202 87 I HA -0.169 4.001 4.170 -0.000 0.000 0.242 87 I C 2.065 178.319 176.117 0.227 0.000 1.091 87 I CA 1.035 62.455 61.300 0.199 0.000 1.368 87 I CB -0.340 37.787 38.000 0.212 0.000 1.058 87 I HN 0.219 nan 8.210 nan 0.000 0.410 88 L N 0.125 121.425 121.223 0.128 0.000 2.017 88 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 88 L C 2.755 179.635 176.870 0.018 0.000 1.073 88 L CA 1.485 56.380 54.840 0.092 0.000 0.745 88 L CB -0.517 41.558 42.059 0.026 0.000 0.894 88 L HN 0.140 nan 8.230 nan 0.000 0.432 89 R N -0.334 120.090 120.500 -0.127 0.000 2.120 89 R HA -0.137 4.202 4.340 -0.000 0.000 0.234 89 R C 2.529 178.459 176.300 -0.617 0.000 1.123 89 R CA 1.514 57.362 56.100 -0.421 0.000 0.975 89 R CB -0.344 29.546 30.300 -0.684 0.000 0.866 89 R HN 0.451 nan 8.270 nan 0.000 0.446 90 S N -0.954 114.526 115.700 -0.368 0.000 2.474 90 S HA -0.130 4.339 4.470 -0.000 0.000 0.235 90 S C 1.337 175.915 174.600 -0.036 0.000 0.997 90 S CA 0.380 58.521 58.200 -0.098 0.000 0.949 90 S CB -0.178 63.145 63.200 0.205 0.000 0.766 90 S HN 0.455 nan 8.310 nan 0.000 0.517 91 W N 1.751 123.051 121.300 -0.000 0.000 3.077 91 W HA 0.370 5.029 4.660 -0.001 0.000 0.266 91 W C 2.132 178.586 176.519 -0.109 0.000 1.300 91 W CA -0.164 57.170 57.345 -0.019 0.000 1.586 91 W CB -0.277 29.175 29.460 -0.013 0.000 1.103 91 W HN 0.354 nan 8.180 nan 0.000 0.652 92 N N 1.474 120.206 118.700 0.053 0.000 2.037 92 N HA -0.309 4.430 4.740 -0.000 0.000 0.196 92 N C 1.657 177.160 175.510 -0.013 0.000 1.034 92 N CA 2.379 55.433 53.050 0.006 0.000 0.861 92 N CB -0.246 38.212 38.487 -0.048 0.000 1.039 92 N HN 0.138 nan 8.380 nan 0.000 0.427 93 E N 0.442 120.616 120.200 -0.044 0.000 2.017 93 E HA -0.077 4.272 4.350 -0.000 0.000 0.193 93 E C -0.824 175.667 176.600 -0.181 0.000 0.997 93 E CA 1.905 58.297 56.400 -0.013 0.000 0.804 93 E CB -0.886 28.877 29.700 0.106 0.000 0.757 93 E HN 0.430 nan 8.360 nan 0.000 0.448 94 P HA -0.150 nan 4.420 nan 0.000 0.217 94 P C 1.475 178.538 177.300 -0.396 0.000 1.150 94 P CA 1.231 63.648 63.100 -1.137 0.000 0.832 94 P CB -0.048 30.655 31.700 -1.661 0.000 0.787 95 L N -1.866 119.304 121.223 -0.088 0.000 2.046 95 L HA -0.183 4.156 4.340 -0.000 0.000 0.208 95 L C 2.927 179.775 176.870 -0.036 0.000 1.077 95 L CA 1.514 56.358 54.840 0.007 0.000 0.747 95 L CB -1.204 40.896 42.059 0.068 0.000 0.896 95 L HN -0.078 nan 8.230 nan 0.000 0.432 96 Y N 0.207 120.410 120.300 -0.161 0.000 2.128 96 Y HA -0.325 4.225 4.550 -0.000 0.000 0.284 96 Y C 2.824 178.581 175.900 -0.239 0.000 1.154 96 Y CA 1.855 59.825 58.100 -0.216 0.000 1.149 96 Y CB -0.358 37.914 38.460 -0.314 0.000 0.976 96 Y HN 0.196 nan 8.280 nan 0.000 0.505 97 H N -0.651 118.359 119.070 -0.100 0.000 2.423 97 H HA -0.124 4.432 4.556 -0.000 0.000 0.297 97 H C 2.244 177.495 175.328 -0.128 0.000 1.075 97 H CA 1.458 57.423 56.048 -0.138 0.000 1.342 97 H CB -0.477 29.315 29.762 0.050 0.000 1.395 97 H HN 0.419 nan 8.280 nan 0.000 0.530 98 L N 0.732 121.940 121.223 -0.025 0.000 1.971 98 L HA -0.161 4.179 4.340 -0.000 0.000 0.215 98 L C 2.423 179.302 176.870 0.016 0.000 1.072 98 L CA 1.375 56.238 54.840 0.038 0.000 0.758 98 L CB -0.940 41.132 42.059 0.021 0.000 0.889 98 L HN -0.039 nan 8.230 nan 0.000 0.433 99 V N -0.621 119.246 119.914 -0.079 0.000 2.343 99 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 99 V C 2.482 178.494 176.094 -0.137 0.000 1.051 99 V CA 2.182 64.425 62.300 -0.096 0.000 1.036 99 V CB -0.982 30.771 31.823 -0.117 0.000 0.654 99 V HN 0.595 nan 8.190 nan 0.000 0.451 100 T N -0.547 113.843 114.554 -0.274 0.000 2.708 100 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 100 T C 1.893 176.549 174.700 -0.074 0.000 1.037 100 T CA 1.480 63.423 62.100 -0.261 0.000 1.146 100 T CB -0.251 68.320 68.868 -0.495 0.000 0.865 100 T HN 0.448 nan 8.240 nan 0.000 0.435 101 E N 0.693 120.896 120.200 0.006 0.000 2.051 101 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 101 E C 2.510 179.153 176.600 0.071 0.000 0.991 101 E CA 0.763 57.221 56.400 0.095 0.000 0.799 101 E CB -0.641 29.190 29.700 0.219 0.000 0.748 101 E HN 0.309 nan 8.360 nan 0.000 0.449 102 V N 1.055 121.003 119.914 0.057 0.000 2.379 102 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 102 V C 2.530 178.624 176.094 -0.000 0.000 1.044 102 V CA 1.525 63.834 62.300 0.015 0.000 1.036 102 V CB -0.422 31.407 31.823 0.010 0.000 0.664 102 V HN 0.149 nan 8.190 nan 0.000 0.453 103 R N 0.175 120.668 120.500 -0.010 0.000 2.148 103 R HA -0.078 4.262 4.340 -0.000 0.000 0.227 103 R C 2.128 178.425 176.300 -0.005 0.000 1.103 103 R CA 1.171 57.263 56.100 -0.013 0.000 0.983 103 R CB -0.422 29.860 30.300 -0.030 0.000 0.874 103 R HN 0.561 nan 8.270 nan 0.000 0.451 104 G N 0.035 108.835 108.800 0.000 0.000 2.848 104 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.208 104 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.208 104 G C 0.419 175.328 174.900 0.016 0.000 1.152 104 G CA -0.239 44.868 45.100 0.011 0.000 0.789 104 G HN 0.153 nan 8.290 nan 0.000 0.531 105 M N 0.850 120.457 119.600 0.011 0.000 2.240 105 M HA 0.115 4.595 4.480 -0.000 0.000 0.333 105 M C 1.877 178.184 176.300 0.011 0.000 1.110 105 M CA -0.125 55.181 55.300 0.010 0.000 1.173 105 M CB 1.179 33.780 32.600 0.001 0.000 1.458 105 M HN 0.250 nan 8.290 nan 0.000 0.458 106 Q N 1.213 121.020 119.800 0.013 0.000 2.046 106 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 106 Q C -0.204 175.802 176.000 0.011 0.000 0.975 106 Q CA 1.269 57.079 55.803 0.012 0.000 0.836 106 Q CB -0.221 28.524 28.738 0.012 0.000 0.896 106 Q HN 0.655 nan 8.270 nan 0.000 0.428 107 E N 1.017 121.225 120.200 0.013 0.000 2.400 107 E HA 0.470 4.820 4.350 -0.000 0.000 0.232 107 E C -1.403 175.209 176.600 0.020 0.000 0.988 107 E CA -0.366 56.043 56.400 0.014 0.000 0.823 107 E CB 1.366 31.075 29.700 0.014 0.000 1.246 107 E HN 0.350 nan 8.360 nan 0.000 0.441 108 A N 3.989 126.818 122.820 0.015 0.000 2.404 108 A HA 0.287 4.607 4.320 -0.000 0.000 0.273 108 A C -1.932 175.668 177.584 0.027 0.000 1.144 108 A CA -1.340 50.707 52.037 0.017 0.000 0.806 108 A CB -0.205 18.800 19.000 0.008 0.000 1.080 108 A HN 0.308 nan 8.150 nan 0.000 0.509 109 P HA -0.034 nan 4.420 nan 0.000 0.259 109 P C 0.576 177.896 177.300 0.033 0.000 1.211 109 P CA 0.065 63.198 63.100 0.055 0.000 0.810 109 P CB 0.870 32.649 31.700 0.133 0.000 0.815 110 E N 4.228 124.436 120.200 0.013 0.000 2.051 110 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 110 E C 1.608 178.212 176.600 0.006 0.000 0.991 110 E CA 1.700 58.103 56.400 0.006 0.000 0.799 110 E CB -0.297 29.402 29.700 -0.001 0.000 0.748 110 E HN 0.456 nan 8.360 nan 0.000 0.449 111 A N 1.325 124.146 122.820 0.002 0.000 1.902 111 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 111 A C 2.421 180.009 177.584 0.007 0.000 1.181 111 A CA 1.429 53.465 52.037 -0.003 0.000 0.623 111 A CB -0.647 18.345 19.000 -0.013 0.000 0.818 111 A HN 0.333 nan 8.150 nan 0.000 0.443 112 I N -0.934 119.655 120.570 0.031 0.000 2.142 112 I HA -0.232 3.938 4.170 -0.000 0.000 0.240 112 I C 2.438 178.570 176.117 0.026 0.000 1.078 112 I CA 1.303 62.632 61.300 0.049 0.000 1.343 112 I CB -0.307 37.759 38.000 0.110 0.000 1.046 112 I HN 0.399 nan 8.210 nan 0.000 0.405 113 L N 0.968 122.204 121.223 0.022 0.000 2.042 113 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 113 L C 2.779 179.649 176.870 0.000 0.000 1.076 113 L CA 2.398 57.243 54.840 0.009 0.000 0.749 113 L CB -0.776 41.287 42.059 0.006 0.000 0.893 113 L HN 0.397 nan 8.230 nan 0.000 0.432 114 S N -1.218 114.482 115.700 -0.001 0.000 2.382 114 S HA -0.226 4.243 4.470 -0.000 0.000 0.228 114 S C 1.994 176.586 174.600 -0.012 0.000 1.027 114 S CA 1.291 59.489 58.200 -0.004 0.000 0.991 114 S CB -0.588 62.610 63.200 -0.003 0.000 0.823 114 S HN 0.563 nan 8.310 nan 0.000 0.469 115 K N 1.553 121.940 120.400 -0.022 0.000 2.103 115 K HA 0.181 4.500 4.320 -0.000 0.000 0.204 115 K C 2.582 179.155 176.600 -0.044 0.000 1.052 115 K CA 1.015 57.274 56.287 -0.047 0.000 0.945 115 K CB -0.490 31.972 32.500 -0.062 0.000 0.722 115 K HN 0.481 nan 8.250 nan 0.000 0.443 116 A N 1.069 123.873 122.820 -0.026 0.000 1.902 116 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 116 A C 2.366 179.936 177.584 -0.024 0.000 1.181 116 A CA 1.295 53.316 52.037 -0.026 0.000 0.623 116 A CB -0.676 18.320 19.000 -0.008 0.000 0.818 116 A HN 0.063 nan 8.150 nan 0.000 0.443 117 V N -0.011 119.894 119.914 -0.016 0.000 2.343 117 V HA -0.232 3.887 4.120 -0.000 0.000 0.247 117 V C 2.614 178.709 176.094 0.003 0.000 1.051 117 V CA 2.483 64.777 62.300 -0.009 0.000 1.036 117 V CB -0.551 31.270 31.823 -0.005 0.000 0.654 117 V HN 0.740 nan 8.190 nan 0.000 0.451 118 E N 0.189 120.394 120.200 0.007 0.000 2.106 118 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 118 E C 1.932 178.550 176.600 0.030 0.000 0.984 118 E CA 1.338 57.759 56.400 0.036 0.000 0.806 118 E CB -0.278 29.456 29.700 0.058 0.000 0.750 118 E HN 0.617 nan 8.360 nan 0.000 0.458 119 I N 0.542 121.101 120.570 -0.017 0.000 2.252 119 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 119 I C 2.525 178.630 176.117 -0.019 0.000 1.102 119 I CA 1.322 62.600 61.300 -0.038 0.000 1.385 119 I CB -0.295 37.650 38.000 -0.091 0.000 1.064 119 I HN 0.249 nan 8.210 nan 0.000 0.414 120 E N 1.168 121.361 120.200 -0.012 0.000 2.070 120 E HA -0.291 4.059 4.350 -0.000 0.000 0.197 120 E C 2.004 178.612 176.600 0.014 0.000 1.004 120 E CA 1.732 58.136 56.400 0.005 0.000 0.805 120 E CB 0.043 29.747 29.700 0.007 0.000 0.744 120 E HN 0.511 nan 8.360 nan 0.000 0.451 121 E N -0.443 119.767 120.200 0.017 0.000 2.072 121 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 121 E C 2.309 178.920 176.600 0.019 0.000 0.982 121 E CA 0.786 57.197 56.400 0.019 0.000 0.803 121 E CB 0.096 29.809 29.700 0.022 0.000 0.755 121 E HN 0.235 nan 8.360 nan 0.000 0.453 122 Q N -0.046 119.774 119.800 0.034 0.000 2.172 122 Q HA -0.065 4.274 4.340 -0.000 0.000 0.200 122 Q C 2.215 178.226 176.000 0.018 0.000 0.964 122 Q CA 1.111 56.938 55.803 0.040 0.000 0.855 122 Q CB -0.357 28.450 28.738 0.114 0.000 0.918 122 Q HN 0.242 nan 8.270 nan 0.000 0.444 123 T N 1.806 116.363 114.554 0.006 0.000 2.720 123 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 123 T C 1.727 176.424 174.700 -0.006 0.000 1.037 123 T CA 1.450 63.545 62.100 -0.008 0.000 1.144 123 T CB -0.009 68.851 68.868 -0.012 0.000 0.864 123 T HN 0.343 nan 8.240 nan 0.000 0.444 124 K N 0.845 121.245 120.400 -0.001 0.000 2.057 124 K HA -0.014 4.306 4.320 -0.000 0.000 0.207 124 K C 2.558 179.150 176.600 -0.014 0.000 1.049 124 K CA 0.850 57.133 56.287 -0.007 0.000 0.931 124 K CB -0.114 32.384 32.500 -0.003 0.000 0.714 124 K HN 0.223 nan 8.250 nan 0.000 0.440 125 R N 0.871 121.363 120.500 -0.013 0.000 2.092 125 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 125 R C 2.391 178.672 176.300 -0.030 0.000 1.119 125 R CA 0.853 56.939 56.100 -0.022 0.000 0.970 125 R CB -0.715 29.570 30.300 -0.024 0.000 0.864 125 R HN 0.177 nan 8.270 nan 0.000 0.440 126 L N 1.326 122.533 121.223 -0.026 0.000 2.056 126 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 126 L C 2.154 178.999 176.870 -0.042 0.000 1.078 126 L CA 1.375 56.194 54.840 -0.035 0.000 0.749 126 L CB -0.668 41.376 42.059 -0.026 0.000 0.901 126 L HN 0.076 nan 8.230 nan 0.000 0.433 127 L N -0.217 120.987 121.223 -0.031 0.000 2.046 127 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 127 L C 2.353 179.201 176.870 -0.037 0.000 1.077 127 L CA 1.774 56.595 54.840 -0.031 0.000 0.747 127 L CB -0.747 41.296 42.059 -0.026 0.000 0.896 127 L HN 0.415 nan 8.230 nan 0.000 0.432 128 E N -0.835 119.344 120.200 -0.035 0.000 2.077 128 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 128 E C 2.309 178.877 176.600 -0.053 0.000 0.989 128 E CA 1.165 57.543 56.400 -0.037 0.000 0.800 128 E CB -0.099 29.582 29.700 -0.032 0.000 0.746 128 E HN 0.297 nan 8.360 nan 0.000 0.452 129 R N 0.139 120.600 120.500 -0.067 0.000 2.081 129 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 129 R C 2.175 178.398 176.300 -0.129 0.000 1.131 129 R CA 1.289 57.331 56.100 -0.097 0.000 0.960 129 R CB -0.073 30.167 30.300 -0.100 0.000 0.856 129 R HN 0.136 nan 8.270 nan 0.000 0.436 130 M N 0.174 119.708 119.600 -0.111 0.000 2.132 130 M HA -0.110 4.369 4.480 -0.000 0.000 0.263 130 M C 1.807 178.056 176.300 -0.084 0.000 1.065 130 M CA 1.623 56.853 55.300 -0.116 0.000 1.122 130 M CB -0.852 31.705 32.600 -0.072 0.000 1.365 130 M HN 0.184 nan 8.290 nan 0.000 0.411 131 E N 0.125 120.292 120.200 -0.054 0.000 2.153 131 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 131 E C 2.171 178.749 176.600 -0.038 0.000 0.988 131 E CA 0.869 57.250 56.400 -0.031 0.000 0.811 131 E CB -0.146 29.543 29.700 -0.019 0.000 0.746 131 E HN 0.427 nan 8.360 nan 0.000 0.466 132 L N 0.527 121.714 121.223 -0.059 0.000 2.056 132 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 132 L C 2.344 179.166 176.870 -0.080 0.000 1.078 132 L CA 0.763 55.566 54.840 -0.062 0.000 0.749 132 L CB -0.243 41.773 42.059 -0.072 0.000 0.901 132 L HN 0.163 nan 8.230 nan 0.000 0.433 133 I N -0.915 119.575 120.570 -0.133 0.000 2.127 133 I HA -0.315 3.854 4.170 -0.000 0.000 0.241 133 I C 2.469 178.553 176.117 -0.055 0.000 1.075 133 I CA 1.322 62.523 61.300 -0.166 0.000 1.334 133 I CB -0.416 37.367 38.000 -0.362 0.000 1.040 133 I HN 0.015 nan 8.210 nan 0.000 0.405 134 V N 0.255 120.160 119.914 -0.015 0.000 2.287 134 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 134 V C 2.555 178.684 176.094 0.058 0.000 1.053 134 V CA 2.274 64.614 62.300 0.066 0.000 1.027 134 V CB -0.687 31.170 31.823 0.057 0.000 0.646 134 V HN 0.390 nan 8.190 nan 0.000 0.447 135 S N -0.646 115.065 115.700 0.017 0.000 2.387 135 S HA -0.337 4.133 4.470 -0.000 0.000 0.230 135 S C 2.003 176.601 174.600 -0.003 0.000 1.035 135 S CA 2.196 60.402 58.200 0.010 0.000 1.014 135 S CB -0.294 62.902 63.200 -0.006 0.000 0.836 135 S HN 0.740 nan 8.310 nan 0.000 0.466 136 Q N 0.574 120.362 119.800 -0.020 0.000 2.123 136 Q HA 0.039 4.378 4.340 -0.000 0.000 0.196 136 Q C 1.880 177.842 176.000 -0.062 0.000 0.958 136 Q CA 1.229 57.012 55.803 -0.033 0.000 0.841 136 Q CB -0.050 28.669 28.738 -0.033 0.000 0.915 136 Q HN 0.351 nan 8.270 nan 0.000 0.455 137 V N -0.385 119.477 119.914 -0.087 0.000 2.599 137 V HA -0.035 4.085 4.120 -0.000 0.000 0.245 137 V C 0.218 176.016 176.094 -0.493 0.000 1.046 137 V CA 1.325 63.469 62.300 -0.259 0.000 1.065 137 V CB -0.323 31.363 31.823 -0.228 0.000 0.703 137 V HN 0.379 nan 8.190 nan 0.000 0.464 138 H N -0.784 118.299 119.070 0.022 0.000 2.379 138 H HA 0.289 4.845 4.556 -0.000 0.000 0.229 138 H C -2.095 173.242 175.328 0.014 0.000 1.423 138 H CA -1.432 54.628 56.048 0.021 0.000 1.375 138 H CB 0.785 30.563 29.762 0.028 0.000 1.592 138 H HN 0.203 nan 8.280 nan 0.000 0.507 139 P HA -0.180 nan 4.420 nan 0.000 0.219 139 P C 0.658 177.989 177.300 0.051 0.000 1.146 139 P CA 1.117 64.245 63.100 0.046 0.000 0.808 139 P CB 0.405 32.117 31.700 0.019 0.000 0.779 140 E N -0.333 119.905 120.200 0.063 0.000 2.336 140 E HA 0.048 4.398 4.350 -0.000 0.000 0.214 140 E C -0.142 176.490 176.600 0.052 0.000 1.144 140 E CA 0.008 56.438 56.400 0.050 0.000 1.294 140 E CB -1.073 28.652 29.700 0.041 0.000 1.263 140 E HN 0.205 nan 8.360 nan 0.000 0.439 141 T N 0.155 114.746 114.554 0.062 0.000 2.769 141 T HA 0.094 4.444 4.350 -0.000 0.000 0.293 141 T C 0.436 175.156 174.700 0.033 0.000 0.931 141 T CA -0.915 61.212 62.100 0.045 0.000 1.139 141 T CB 0.189 69.086 68.868 0.049 0.000 0.881 141 T HN 0.222 nan 8.240 nan 0.000 0.532 142 K N 2.627 123.042 120.400 0.025 0.000 2.369 142 K HA -0.192 4.128 4.320 -0.000 0.000 0.245 142 K C 0.765 177.382 176.600 0.027 0.000 1.112 142 K CA 0.462 56.762 56.287 0.021 0.000 1.179 142 K CB 0.179 32.689 32.500 0.016 0.000 0.734 142 K HN 0.850 nan 8.250 nan 0.000 0.502 143 E N 4.138 124.353 120.200 0.026 0.000 2.394 143 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 143 E C -0.460 176.161 176.600 0.035 0.000 1.044 143 E CA -0.265 56.154 56.400 0.032 0.000 0.939 143 E CB -0.079 29.637 29.700 0.028 0.000 1.089 143 E HN 0.699 nan 8.360 nan 0.000 0.456 144 N N 1.049 119.768 118.700 0.032 0.000 2.529 144 N HA 0.026 4.766 4.740 -0.000 0.000 0.278 144 N C -0.694 174.845 175.510 0.049 0.000 1.146 144 N CA -0.180 52.889 53.050 0.031 0.000 0.980 144 N CB 1.113 39.610 38.487 0.017 0.000 1.124 144 N HN 0.009 nan 8.380 nan 0.000 0.458 145 E N 1.093 121.326 120.200 0.055 0.000 2.249 145 E HA 0.203 4.552 4.350 -0.000 0.000 0.280 145 E C 0.370 176.983 176.600 0.022 0.000 1.016 145 E CA -0.586 55.873 56.400 0.098 0.000 0.830 145 E CB 1.260 31.051 29.700 0.152 0.000 1.081 145 E HN 0.644 nan 8.360 nan 0.000 0.395 146 I N 0.171 120.776 120.570 0.059 0.000 3.813 146 I HA 0.128 4.298 4.170 -0.000 0.000 0.323 146 I C -0.576 175.546 176.117 0.008 0.000 1.536 146 I CA -0.537 60.759 61.300 -0.007 0.000 1.083 146 I CB -0.885 37.129 38.000 0.023 0.000 1.265 146 I HN 0.360 nan 8.210 nan 0.000 0.507 147 Y N 1.671 121.998 120.300 0.045 0.000 2.300 147 Y HA 0.894 5.443 4.550 -0.001 0.000 0.328 147 Y C -2.422 173.517 175.900 0.065 0.000 1.270 147 Y CA -2.819 55.316 58.100 0.060 0.000 1.352 147 Y CB -0.883 37.620 38.460 0.072 0.000 1.286 147 Y HN 0.030 nan 8.280 nan 0.000 0.536 148 P HA 0.171 nan 4.420 nan 0.000 0.278 148 P C -0.901 176.571 177.300 0.288 0.000 1.238 148 P CA -0.484 62.733 63.100 0.195 0.000 0.794 148 P CB 1.486 33.294 31.700 0.181 0.000 0.955 149 V N 3.192 123.193 119.914 0.146 0.000 2.498 149 V HA 0.139 4.259 4.120 -0.000 0.000 0.279 149 V C -0.048 176.111 176.094 0.107 0.000 1.048 149 V CA -0.390 61.982 62.300 0.120 0.000 0.967 149 V CB 0.637 32.471 31.823 0.017 0.000 0.988 149 V HN 0.642 nan 8.190 nan 0.000 0.473 150 W N 5.355 126.524 121.300 -0.218 0.000 2.338 150 W HA 0.535 5.194 4.660 -0.001 0.000 0.307 150 W C 0.434 176.820 176.519 -0.222 0.000 1.167 150 W CA -0.394 56.696 57.345 -0.424 0.000 1.208 150 W CB 1.449 30.366 29.460 -0.905 0.000 1.228 150 W HN 0.569 nan 8.180 nan 0.000 0.499 151 S N 3.668 118.937 115.700 -0.719 0.000 2.300 151 S HA 0.346 4.816 4.470 -0.000 0.000 0.172 151 S C 0.116 174.053 174.600 -1.104 0.000 1.484 151 S CA -0.399 57.346 58.200 -0.757 0.000 1.265 151 S CB 0.515 63.513 63.200 -0.337 0.000 1.313 151 S HN 0.790 nan 8.310 nan 0.000 0.387 152 G N 0.687 108.208 108.800 -2.131 0.000 3.575 152 G HA2 0.290 4.250 3.960 -0.000 0.000 0.273 152 G HA3 0.290 4.250 3.960 -0.000 0.000 0.273 152 G C 0.732 175.168 174.900 -0.773 0.000 1.053 152 G CA -0.280 44.082 45.100 -1.230 0.000 0.803 152 G HN 0.496 nan 8.290 nan 0.000 0.528 153 L N 1.357 122.137 121.223 -0.738 0.000 2.046 153 L HA 0.102 4.442 4.340 -0.000 0.000 0.208 153 L C -0.066 176.711 176.870 -0.156 0.000 1.077 153 L CA 1.960 56.674 54.840 -0.210 0.000 0.747 153 L CB -0.597 41.315 42.059 -0.245 0.000 0.896 153 L HN 0.027 nan 8.230 nan 0.000 0.432 154 P HA -0.137 nan 4.420 nan 0.000 0.216 154 P C 1.763 179.016 177.300 -0.077 0.000 1.153 154 P CA 1.887 64.922 63.100 -0.109 0.000 0.858 154 P CB -0.023 31.605 31.700 -0.120 0.000 0.789 155 S N -0.963 114.674 115.700 -0.106 0.000 2.423 155 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 155 S C 1.773 176.355 174.600 -0.031 0.000 1.014 155 S CA 0.844 59.012 58.200 -0.054 0.000 0.965 155 S CB -0.947 62.220 63.200 -0.055 0.000 0.785 155 S HN 0.125 nan 8.310 nan 0.000 0.495 156 L N 0.932 122.107 121.223 -0.081 0.000 2.201 156 L HA -0.060 4.279 4.340 -0.000 0.000 0.212 156 L C 2.213 179.131 176.870 0.081 0.000 1.105 156 L CA 1.074 55.840 54.840 -0.123 0.000 0.775 156 L CB -0.395 41.516 42.059 -0.245 0.000 0.913 156 L HN 0.348 nan 8.230 nan 0.000 0.440 157 Q N 0.034 119.863 119.800 0.049 0.000 2.360 157 Q HA 0.120 4.460 4.340 -0.000 0.000 0.202 157 Q C 0.687 176.726 176.000 0.065 0.000 0.915 157 Q CA -0.208 55.639 55.803 0.073 0.000 0.943 157 Q CB 0.312 29.074 28.738 0.041 0.000 1.064 157 Q HN 0.509 nan 8.270 nan 0.000 0.511 158 M N -1.865 117.770 119.600 0.060 0.000 2.248 158 M HA 0.333 4.812 4.480 -0.000 0.000 0.337 158 M C 0.799 177.139 176.300 0.067 0.000 1.121 158 M CA 0.206 55.538 55.300 0.052 0.000 1.155 158 M CB 0.844 33.469 32.600 0.042 0.000 1.514 158 M HN -0.089 nan 8.290 nan 0.000 0.452 159 A N 1.741 124.592 122.820 0.052 0.000 1.930 159 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 159 A C 0.740 178.358 177.584 0.057 0.000 1.175 159 A CA 1.306 53.374 52.037 0.051 0.000 0.627 159 A CB -0.688 18.335 19.000 0.039 0.000 0.815 159 A HN 0.976 nan 8.150 nan 0.000 0.443 160 D N 0.328 120.763 120.400 0.058 0.000 2.433 160 D HA -0.011 4.629 4.640 -0.000 0.000 0.274 160 D C 1.129 177.483 176.300 0.090 0.000 1.344 160 D CA 0.373 54.413 54.000 0.066 0.000 0.989 160 D CB 0.194 41.030 40.800 0.061 0.000 1.116 160 D HN 0.485 nan 8.370 nan 0.000 0.533 161 E N 2.972 123.224 120.200 0.087 0.000 2.118 161 E HA -0.287 4.063 4.350 -0.000 0.000 0.195 161 E C 1.337 178.022 176.600 0.142 0.000 0.992 161 E CA 1.036 57.494 56.400 0.097 0.000 0.804 161 E CB 0.221 29.969 29.700 0.080 0.000 0.741 161 E HN 0.738 nan 8.360 nan 0.000 0.458 162 E N -0.322 119.978 120.200 0.166 0.000 2.072 162 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 162 E C 2.020 178.792 176.600 0.287 0.000 0.982 162 E CA 1.278 57.839 56.400 0.268 0.000 0.803 162 E CB 0.073 29.895 29.700 0.203 0.000 0.755 162 E HN 0.062 nan 8.360 nan 0.000 0.453 163 S N 0.284 116.094 115.700 0.183 0.000 2.383 163 S HA -0.130 4.340 4.470 -0.000 0.000 0.227 163 S C 1.834 176.544 174.600 0.184 0.000 1.026 163 S CA 1.059 59.356 58.200 0.162 0.000 0.981 163 S CB -0.228 63.032 63.200 0.100 0.000 0.818 163 S HN 0.253 nan 8.310 nan 0.000 0.472 164 R N 1.092 121.701 120.500 0.181 0.000 2.070 164 R HA 0.007 4.347 4.340 -0.000 0.000 0.233 164 R C 2.160 178.654 176.300 0.323 0.000 1.137 164 R CA 1.206 57.441 56.100 0.224 0.000 0.945 164 R CB -0.434 29.989 30.300 0.204 0.000 0.845 164 R HN 0.328 nan 8.270 nan 0.000 0.430 165 L N 0.302 121.676 121.223 0.250 0.000 2.079 165 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 165 L C 2.697 179.750 176.870 0.305 0.000 1.081 165 L CA 1.586 56.562 54.840 0.226 0.000 0.752 165 L CB -0.495 41.521 42.059 -0.071 0.000 0.896 165 L HN 0.344 nan 8.230 nan 0.000 0.433 166 S N -0.287 115.636 115.700 0.372 0.000 2.402 166 S HA -0.127 4.343 4.470 -0.000 0.000 0.229 166 S C 2.098 176.910 174.600 0.354 0.000 1.021 166 S CA 1.045 59.524 58.200 0.465 0.000 0.974 166 S CB -0.005 63.482 63.200 0.477 0.000 0.800 166 S HN 0.415 nan 8.310 nan 0.000 0.484 167 A N 0.045 123.016 122.820 0.252 0.000 1.898 167 A HA 0.053 4.373 4.320 -0.000 0.000 0.216 167 A C 1.911 179.550 177.584 0.092 0.000 1.181 167 A CA 1.340 53.458 52.037 0.135 0.000 0.620 167 A CB -1.095 17.923 19.000 0.031 0.000 0.819 167 A HN 0.666 nan 8.150 nan 0.000 0.442 168 Y N -2.151 118.196 120.300 0.078 0.000 2.181 168 Y HA -0.232 4.318 4.550 -0.001 0.000 0.288 168 Y C 2.323 178.080 175.900 -0.239 0.000 1.146 168 Y CA 1.922 59.943 58.100 -0.131 0.000 1.164 168 Y CB -0.592 37.689 38.460 -0.298 0.000 0.982 168 Y HN 0.491 nan 8.280 nan 0.000 0.515 169 Y N 0.800 121.103 120.300 0.004 0.000 2.128 169 Y HA -0.333 4.217 4.550 0.000 0.000 0.284 169 Y C 2.438 178.500 175.900 0.271 0.000 1.154 169 Y CA 2.045 60.246 58.100 0.167 0.000 1.149 169 Y CB -0.547 38.149 38.460 0.394 0.000 0.976 169 Y HN 0.173 nan 8.280 nan 0.000 0.505 170 N N 0.175 119.113 118.700 0.397 0.000 2.084 170 N HA -0.219 4.521 4.740 -0.000 0.000 0.190 170 N C 1.978 177.646 175.510 0.264 0.000 1.030 170 N CA 1.460 54.705 53.050 0.325 0.000 0.849 170 N CB -0.501 38.157 38.487 0.284 0.000 1.012 170 N HN 0.533 nan 8.380 nan 0.000 0.423 171 L N 0.189 121.544 121.223 0.219 0.000 2.012 171 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 171 L C 1.921 178.919 176.870 0.214 0.000 1.073 171 L CA 1.276 56.273 54.840 0.262 0.000 0.748 171 L CB -0.271 41.880 42.059 0.153 0.000 0.891 171 L HN 0.296 nan 8.230 nan 0.000 0.431 172 L N -1.096 120.177 121.223 0.083 0.000 2.141 172 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 172 L C 2.564 179.406 176.870 -0.046 0.000 1.094 172 L CA 1.326 56.194 54.840 0.047 0.000 0.763 172 L CB -0.846 41.242 42.059 0.047 0.000 0.908 172 L HN 0.442 nan 8.230 nan 0.000 0.437 173 H N -0.484 118.459 119.070 -0.212 0.000 2.357 173 H HA -0.153 4.403 4.556 0.000 0.000 0.301 173 H C 2.337 177.503 175.328 -0.269 0.000 1.082 173 H CA 2.052 57.748 56.048 -0.588 0.000 1.342 173 H CB -0.098 29.415 29.762 -0.414 0.000 1.389 173 H HN 0.268 nan 8.280 nan 0.000 0.511 174 c N 0.042 118.655 118.600 0.022 0.000 2.440 174 c HA -0.053 4.517 4.570 -0.000 0.000 0.278 174 c C 2.774 176.877 174.090 0.022 0.000 1.295 174 c CA 0.746 57.158 56.329 0.138 0.000 1.738 174 c CB -1.139 41.639 42.510 0.445 0.000 1.987 174 c HN 0.633 nan 8.230 nan 0.000 0.492 175 L N 1.664 122.791 121.223 -0.159 0.000 2.017 175 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 175 L C 2.713 179.300 176.870 -0.473 0.000 1.073 175 L CA 1.870 56.284 54.840 -0.710 0.000 0.745 175 L CB -0.868 40.824 42.059 -0.611 0.000 0.894 175 L HN 0.277 nan 8.230 nan 0.000 0.432 176 R N -0.591 119.701 120.500 -0.347 0.000 2.096 176 R HA -0.212 4.128 4.340 -0.000 0.000 0.235 176 R C 2.559 178.753 176.300 -0.175 0.000 1.127 176 R CA 1.716 57.664 56.100 -0.254 0.000 0.968 176 R CB -0.279 29.800 30.300 -0.368 0.000 0.861 176 R HN 0.430 nan 8.270 nan 0.000 0.440 177 R N 0.063 120.383 120.500 -0.299 0.000 2.062 177 R HA -0.111 4.228 4.340 -0.000 0.000 0.229 177 R C 1.259 177.473 176.300 -0.144 0.000 1.128 177 R CA 2.012 57.976 56.100 -0.226 0.000 0.960 177 R CB -0.127 30.022 30.300 -0.253 0.000 0.855 177 R HN 0.196 nan 8.270 nan 0.000 0.432 178 D N -0.131 120.176 120.400 -0.155 0.000 2.183 178 D HA -0.043 4.597 4.640 -0.000 0.000 0.203 178 D C 1.889 178.057 176.300 -0.219 0.000 0.969 178 D CA 1.145 55.065 54.000 -0.132 0.000 0.842 178 D CB -0.026 40.777 40.800 0.005 0.000 0.957 178 D HN 0.155 nan 8.370 nan 0.000 0.484 179 S N -0.608 114.938 115.700 -0.257 0.000 2.402 179 S HA -0.163 4.307 4.470 -0.000 0.000 0.229 179 S C 1.778 176.289 174.600 -0.149 0.000 1.021 179 S CA 0.627 58.717 58.200 -0.183 0.000 0.974 179 S CB -0.213 62.907 63.200 -0.132 0.000 0.800 179 S HN 0.437 nan 8.310 nan 0.000 0.484 180 H N 1.509 120.426 119.070 -0.256 0.000 2.326 180 H HA 0.042 4.598 4.556 0.000 0.000 0.301 180 H C 2.007 177.077 175.328 -0.431 0.000 1.081 180 H CA 1.463 57.177 56.048 -0.557 0.000 1.334 180 H CB -0.006 29.378 29.762 -0.629 0.000 1.385 180 H HN 0.296 nan 8.280 nan 0.000 0.504 181 K N 0.146 120.330 120.400 -0.359 0.000 2.057 181 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 181 K C 2.463 178.607 176.600 -0.761 0.000 1.049 181 K CA 1.309 57.205 56.287 -0.652 0.000 0.931 181 K CB 0.036 32.166 32.500 -0.615 0.000 0.714 181 K HN 0.240 nan 8.250 nan 0.000 0.440 182 I N 1.083 121.412 120.570 -0.402 0.000 2.163 182 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 182 I C 2.195 178.190 176.117 -0.203 0.000 1.085 182 I CA 1.508 62.681 61.300 -0.211 0.000 1.347 182 I CB -0.242 37.690 38.000 -0.114 0.000 1.044 182 I HN 0.215 nan 8.210 nan 0.000 0.408 183 D N 0.631 120.867 120.400 -0.273 0.000 2.097 183 D HA -0.241 4.399 4.640 -0.000 0.000 0.195 183 D C 1.921 178.072 176.300 -0.249 0.000 0.989 183 D CA 1.784 55.642 54.000 -0.236 0.000 0.827 183 D CB -0.146 40.483 40.800 -0.285 0.000 0.966 183 D HN 0.244 nan 8.370 nan 0.000 0.456 184 N N -2.168 116.291 118.700 -0.402 0.000 2.216 184 N HA -0.159 4.581 4.740 -0.000 0.000 0.183 184 N C 1.342 176.853 175.510 0.003 0.000 1.017 184 N CA 0.611 53.506 53.050 -0.257 0.000 0.861 184 N CB -0.015 38.288 38.487 -0.308 0.000 0.986 184 N HN 0.136 nan 8.380 nan 0.000 0.428 185 Y N 0.583 120.819 120.300 -0.106 0.000 2.224 185 Y HA -0.097 4.453 4.550 -0.000 0.000 0.289 185 Y C 2.003 177.724 175.900 -0.299 0.000 1.146 185 Y CA 0.364 58.355 58.100 -0.181 0.000 1.182 185 Y CB -0.930 37.420 38.460 -0.184 0.000 0.983 185 Y HN 0.161 nan 8.280 nan 0.000 0.524 186 L N 0.574 121.792 121.223 -0.008 0.000 2.093 186 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 186 L C 2.041 178.934 176.870 0.038 0.000 1.085 186 L CA 1.750 56.604 54.840 0.022 0.000 0.755 186 L CB -0.625 41.460 42.059 0.042 0.000 0.904 186 L HN 0.002 nan 8.230 nan 0.000 0.435 187 K N -0.758 119.643 120.400 0.002 0.000 2.057 187 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 187 K C 2.079 178.664 176.600 -0.024 0.000 1.049 187 K CA 1.699 57.981 56.287 -0.007 0.000 0.931 187 K CB -0.344 32.144 32.500 -0.021 0.000 0.714 187 K HN 0.293 nan 8.250 nan 0.000 0.440 188 L N 0.785 122.004 121.223 -0.006 0.000 2.012 188 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 188 L C 2.322 179.161 176.870 -0.052 0.000 1.073 188 L CA 1.274 56.121 54.840 0.011 0.000 0.748 188 L CB -0.379 41.747 42.059 0.110 0.000 0.891 188 L HN 0.180 nan 8.230 nan 0.000 0.431 189 L N -0.482 120.658 121.223 -0.138 0.000 2.056 189 L HA -0.221 4.119 4.340 -0.000 0.000 0.207 189 L C 2.668 179.348 176.870 -0.317 0.000 1.078 189 L CA 1.199 55.946 54.840 -0.156 0.000 0.749 189 L CB -0.410 41.574 42.059 -0.125 0.000 0.901 189 L HN 0.225 nan 8.230 nan 0.000 0.433 190 K N -0.350 119.791 120.400 -0.431 0.000 2.032 190 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 190 K C 2.177 178.544 176.600 -0.388 0.000 1.048 190 K CA 2.114 57.897 56.287 -0.840 0.000 0.927 190 K CB -0.263 32.016 32.500 -0.369 0.000 0.712 190 K HN 0.331 nan 8.250 nan 0.000 0.441 191 c N 0.220 118.736 118.600 -0.140 0.000 2.450 191 c HA 0.040 4.609 4.570 -0.000 0.000 0.279 191 c C 2.718 176.795 174.090 -0.021 0.000 1.335 191 c CA 0.657 56.991 56.329 0.007 0.000 1.749 191 c CB -0.855 41.656 42.510 0.002 0.000 1.963 191 c HN 0.571 nan 8.230 nan 0.000 0.501 192 R N 0.799 121.259 120.500 -0.067 0.000 2.062 192 R HA -0.017 4.323 4.340 -0.000 0.000 0.229 192 R C 1.945 178.198 176.300 -0.077 0.000 1.128 192 R CA 1.546 57.623 56.100 -0.038 0.000 0.960 192 R CB -0.233 30.064 30.300 -0.005 0.000 0.855 192 R HN 0.460 nan 8.270 nan 0.000 0.432 193 I N 0.054 120.526 120.570 -0.164 0.000 2.193 193 I HA -0.214 3.956 4.170 -0.000 0.000 0.240 193 I C 2.106 178.092 176.117 -0.219 0.000 1.084 193 I CA 1.215 62.413 61.300 -0.171 0.000 1.365 193 I CB -0.055 37.832 38.000 -0.188 0.000 1.064 193 I HN 0.190 nan 8.210 nan 0.000 0.410 194 I N -0.585 119.769 120.570 -0.361 0.000 2.480 194 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 194 I C 1.639 177.440 176.117 -0.526 0.000 1.124 194 I CA 0.971 61.982 61.300 -0.482 0.000 1.444 194 I CB -0.115 37.469 38.000 -0.692 0.000 1.098 194 I HN 0.287 nan 8.210 nan 0.000 0.428 195 H N -0.096 118.909 119.070 -0.109 0.000 2.674 195 H HA 0.184 4.740 4.556 -0.000 0.000 0.274 195 H C 0.110 175.407 175.328 -0.052 0.000 1.121 195 H CA -0.118 55.888 56.048 -0.071 0.000 1.132 195 H CB 0.094 29.814 29.762 -0.069 0.000 1.606 195 H HN 0.195 nan 8.280 nan 0.000 0.558 196 N N 2.275 120.983 118.700 0.014 0.000 2.716 196 N HA -0.270 4.470 4.740 -0.000 0.000 0.250 196 N C -0.689 174.839 175.510 0.029 0.000 1.033 196 N CA 0.807 53.865 53.050 0.013 0.000 0.727 196 N CB -1.448 37.045 38.487 0.009 0.000 0.950 196 N HN 0.390 nan 8.380 nan 0.000 0.541 197 N N -1.029 117.693 118.700 0.037 0.000 2.735 197 N HA -0.213 4.527 4.740 -0.000 0.000 0.248 197 N C -1.171 174.352 175.510 0.022 0.000 1.083 197 N CA 1.088 54.154 53.050 0.028 0.000 0.703 197 N CB -1.355 37.145 38.487 0.022 0.000 1.005 197 N HN 0.653 nan 8.380 nan 0.000 0.550 198 N N -0.270 118.451 118.700 0.036 0.000 2.598 198 N HA 0.141 4.881 4.740 -0.000 0.000 0.309 198 N C 0.093 175.568 175.510 -0.058 0.000 1.645 198 N CA -0.249 52.804 53.050 0.004 0.000 0.936 198 N CB 0.311 38.809 38.487 0.019 0.000 1.323 198 N HN 0.202 nan 8.380 nan 0.000 0.497 199 c N 0.000 118.536 118.600 -0.106 0.000 2.653 199 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 199 c CA 0.000 56.174 56.329 -0.259 0.000 1.963 199 c CB 0.000 42.388 42.510 -0.203 0.000 2.134 199 c HN 0.000 nan 8.230 nan 0.000 0.568