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 1z72_1_A DATA FIRST_RESID 4 DATA SEQUENCE QDYAFQPGLT VGELLKSSQK DWQAAINHRF VKELFAGTIE NKVLKDYLIQ DATA SEQUENCE DYHFFDAFLS XLGACVAHAD KLESKLRFAK QLGFLEADED GYFQKAFKEL DATA SEQUENCE KVAENDYLEV TLHPVTKAFQ DLXYSAVASS DYAHLLVXLV IAEGLYLDWG DATA SEQUENCE SKDLALPEVY IHSEWINLHR GPFFAEWVQF LVDELNRVGK XREDLTELQQ DATA SEQUENCE RWNQAVALEL AFFDIGY 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.785 176.000 -0.359 0.000 1.003 4 Q CA 0.000 55.654 55.803 -0.248 0.000 1.022 4 Q CB 0.000 28.539 28.738 -0.331 0.000 1.108 5 D N 1.720 121.877 120.400 -0.405 0.000 2.255 5 D HA 0.541 5.181 4.640 -0.000 0.000 0.249 5 D C -1.228 174.697 176.300 -0.625 0.000 1.078 5 D CA 0.387 54.178 54.000 -0.348 0.000 0.896 5 D CB 0.531 41.214 40.800 -0.197 0.000 1.194 5 D HN 0.406 nan 8.370 nan 0.000 0.429 6 Y N 0.856 120.989 120.300 -0.279 0.000 2.605 6 Y HA 0.502 5.052 4.550 -0.000 0.000 0.343 6 Y C 1.062 176.764 175.900 -0.329 0.000 1.036 6 Y CA -1.065 56.792 58.100 -0.406 0.000 1.065 6 Y CB 1.868 39.727 38.460 -1.001 0.000 1.288 6 Y HN 0.445 nan 8.280 nan 0.000 0.481 7 A N 0.955 123.761 122.820 -0.023 0.000 2.066 7 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 7 A C 0.244 177.895 177.584 0.111 0.000 1.157 7 A CA 0.956 53.047 52.037 0.090 0.000 0.670 7 A CB -0.926 18.209 19.000 0.225 0.000 0.804 7 A HN 0.537 nan 8.150 nan 0.000 0.453 8 F N -2.903 117.136 119.950 0.147 0.000 2.572 8 F HA 0.715 5.242 4.527 -0.000 0.000 0.342 8 F C -0.162 175.670 175.800 0.053 0.000 1.064 8 F CA -1.598 56.440 58.000 0.064 0.000 1.008 8 F CB 0.778 39.791 39.000 0.021 0.000 1.303 8 F HN -0.222 nan 8.300 nan 0.000 0.492 9 Q N 1.633 121.555 119.800 0.203 0.000 2.390 9 Q HA 0.278 4.617 4.340 -0.000 0.000 0.249 9 Q C -2.081 174.014 176.000 0.158 0.000 0.996 9 Q CA -1.943 53.915 55.803 0.090 0.000 0.899 9 Q CB 1.403 30.174 28.738 0.055 0.000 1.216 9 Q HN 0.441 nan 8.270 nan 0.000 0.465 10 P HA -0.117 nan 4.420 nan 0.000 0.220 10 P C 0.578 177.875 177.300 -0.004 0.000 1.148 10 P CA 1.329 64.482 63.100 0.089 0.000 0.803 10 P CB 0.339 31.992 31.700 -0.079 0.000 0.782 11 G N -1.113 107.674 108.800 -0.022 0.000 2.641 11 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.254 11 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.254 11 G C 0.362 175.216 174.900 -0.078 0.000 1.315 11 G CA -0.078 44.994 45.100 -0.048 0.000 0.907 11 G HN 0.178 nan 8.290 nan 0.000 0.572 12 L N -0.159 121.013 121.223 -0.085 0.000 1.982 12 L HA 0.127 4.466 4.340 -0.000 0.000 0.206 12 L C 3.368 180.158 176.870 -0.133 0.000 1.078 12 L CA 3.147 57.930 54.840 -0.096 0.000 0.749 12 L CB -1.255 40.755 42.059 -0.081 0.000 0.894 12 L HN 0.803 nan 8.230 nan 0.000 0.436 13 T N -1.161 113.305 114.554 -0.147 0.000 2.737 13 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 13 T C 1.980 176.514 174.700 -0.277 0.000 1.038 13 T CA 1.439 63.424 62.100 -0.191 0.000 1.144 13 T CB -0.254 68.510 68.868 -0.173 0.000 0.866 13 T HN 0.057 nan 8.240 nan 0.000 0.434 14 V N 1.487 121.245 119.914 -0.260 0.000 2.427 14 V HA -0.080 4.039 4.120 -0.000 0.000 0.248 14 V C 2.868 178.743 176.094 -0.365 0.000 1.051 14 V CA 1.856 63.949 62.300 -0.346 0.000 1.048 14 V CB -1.385 30.332 31.823 -0.177 0.000 0.666 14 V HN 0.594 nan 8.190 nan 0.000 0.456 15 G N -0.202 108.456 108.800 -0.237 0.000 2.440 15 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.218 15 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.218 15 G C 1.508 176.266 174.900 -0.237 0.000 1.154 15 G CA 1.208 46.182 45.100 -0.210 0.000 0.767 15 G HN 0.540 nan 8.290 nan 0.000 0.552 16 E N 0.447 120.500 120.200 -0.245 0.000 2.047 16 E HA -0.014 4.336 4.350 -0.000 0.000 0.191 16 E C 2.553 178.948 176.600 -0.341 0.000 0.987 16 E CA 0.686 56.945 56.400 -0.235 0.000 0.799 16 E CB -0.479 29.102 29.700 -0.197 0.000 0.752 16 E HN 0.427 nan 8.360 nan 0.000 0.449 17 L N 0.044 120.936 121.223 -0.551 0.000 2.079 17 L HA -0.175 4.164 4.340 -0.000 0.000 0.210 17 L C 2.495 178.828 176.870 -0.894 0.000 1.081 17 L CA 0.905 55.198 54.840 -0.912 0.000 0.752 17 L CB -0.414 40.707 42.059 -1.562 0.000 0.896 17 L HN 0.212 nan 8.230 nan 0.000 0.433 18 L N -0.432 120.402 121.223 -0.648 0.000 2.191 18 L HA -0.209 4.130 4.340 -0.000 0.000 0.212 18 L C 2.424 179.261 176.870 -0.055 0.000 1.103 18 L CA 1.168 55.866 54.840 -0.236 0.000 0.769 18 L CB -0.380 41.459 42.059 -0.367 0.000 0.908 18 L HN 0.205 nan 8.230 nan 0.000 0.438 19 K N -0.862 119.475 120.400 -0.106 0.000 2.362 19 K HA -0.051 4.269 4.320 -0.000 0.000 0.200 19 K C 1.975 178.593 176.600 0.030 0.000 1.046 19 K CA 0.937 57.210 56.287 -0.023 0.000 0.952 19 K CB 0.052 32.522 32.500 -0.050 0.000 0.753 19 K HN 0.174 nan 8.250 nan 0.000 0.466 20 S N 0.034 115.759 115.700 0.042 0.000 2.503 20 S HA -0.023 4.446 4.470 -0.000 0.000 0.215 20 S C 1.418 176.131 174.600 0.188 0.000 1.003 20 S CA 0.488 58.746 58.200 0.095 0.000 0.910 20 S CB 0.435 63.679 63.200 0.073 0.000 0.790 20 S HN 0.312 nan 8.310 nan 0.000 0.514 21 S N 0.778 116.651 115.700 0.287 0.000 2.575 21 S HA 0.242 4.712 4.470 -0.000 0.000 0.237 21 S C 1.142 175.980 174.600 0.396 0.000 0.975 21 S CA -0.422 58.015 58.200 0.395 0.000 0.960 21 S CB -0.070 63.509 63.200 0.633 0.000 0.822 21 S HN 0.330 nan 8.310 nan 0.000 0.472 22 Q N 1.526 121.500 119.800 0.289 0.000 2.084 22 Q HA -0.059 4.280 4.340 -0.000 0.000 0.202 22 Q C 1.651 177.822 176.000 0.284 0.000 0.978 22 Q CA 1.141 57.111 55.803 0.279 0.000 0.844 22 Q CB -0.112 28.727 28.738 0.168 0.000 0.898 22 Q HN 0.377 nan 8.270 nan 0.000 0.426 23 K N 0.816 121.348 120.400 0.221 0.000 2.026 23 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 23 K C 1.588 178.323 176.600 0.225 0.000 1.048 23 K CA 1.245 57.644 56.287 0.187 0.000 0.929 23 K CB -0.286 32.298 32.500 0.139 0.000 0.713 23 K HN 0.225 nan 8.250 nan 0.000 0.439 24 D N -0.226 120.326 120.400 0.252 0.000 2.144 24 D HA -0.164 4.476 4.640 -0.000 0.000 0.200 24 D C 1.627 178.116 176.300 0.316 0.000 0.978 24 D CA 0.448 54.597 54.000 0.247 0.000 0.833 24 D CB -0.211 40.719 40.800 0.216 0.000 0.961 24 D HN 0.272 nan 8.370 nan 0.000 0.470 25 W N 1.582 123.015 121.300 0.222 0.000 2.355 25 W HA -0.155 4.504 4.660 -0.000 0.000 0.309 25 W C 1.742 178.412 176.519 0.251 0.000 1.206 25 W CA 1.035 58.543 57.345 0.273 0.000 1.284 25 W CB -0.089 29.581 29.460 0.351 0.000 1.145 25 W HN -0.019 nan 8.180 nan 0.000 0.502 26 Q N 0.214 120.321 119.800 0.512 0.000 2.119 26 Q HA -0.113 4.227 4.340 -0.000 0.000 0.201 26 Q C 2.365 178.501 176.000 0.227 0.000 0.972 26 Q CA 1.823 57.829 55.803 0.340 0.000 0.847 26 Q CB -1.112 27.763 28.738 0.228 0.000 0.903 26 Q HN 0.347 nan 8.270 nan 0.000 0.433 27 A N 0.982 123.929 122.820 0.210 0.000 1.933 27 A HA -0.048 4.271 4.320 -0.000 0.000 0.218 27 A C 2.306 180.017 177.584 0.212 0.000 1.175 27 A CA 1.739 53.878 52.037 0.170 0.000 0.628 27 A CB -0.527 18.570 19.000 0.162 0.000 0.814 27 A HN 0.350 nan 8.150 nan 0.000 0.444 28 A N 0.738 123.704 122.820 0.243 0.000 1.873 28 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 28 A C 2.098 179.822 177.584 0.233 0.000 1.186 28 A CA 1.443 53.669 52.037 0.315 0.000 0.616 28 A CB -0.759 18.380 19.000 0.231 0.000 0.823 28 A HN 0.982 nan 8.150 nan 0.000 0.442 29 I N -3.378 117.307 120.570 0.191 0.000 2.830 29 I HA -0.019 4.151 4.170 -0.000 0.000 0.263 29 I C 0.691 176.868 176.117 0.099 0.000 1.230 29 I CA 1.675 63.097 61.300 0.203 0.000 1.480 29 I CB -0.413 37.770 38.000 0.305 0.000 1.095 29 I HN 0.195 nan 8.210 nan 0.000 0.455 30 N N -0.000 118.741 118.700 0.069 0.000 2.275 30 N HA 0.101 4.841 4.740 -0.000 0.000 0.236 30 N C 0.159 175.639 175.510 -0.051 0.000 1.154 30 N CA -0.240 52.812 53.050 0.002 0.000 0.866 30 N CB 0.024 38.522 38.487 0.017 0.000 1.093 30 N HN 0.343 nan 8.380 nan 0.000 0.515 31 H N 1.486 120.441 119.070 -0.191 0.000 2.771 31 H HA 0.059 4.615 4.556 -0.000 0.000 0.364 31 H C 1.367 176.542 175.328 -0.255 0.000 1.133 31 H CA 0.661 56.579 56.048 -0.217 0.000 1.423 31 H CB 0.915 30.491 29.762 -0.310 0.000 1.425 31 H HN 0.108 nan 8.280 nan 0.000 0.606 32 R N 3.097 123.337 120.500 -0.434 0.000 2.140 32 R HA -0.240 4.100 4.340 -0.000 0.000 0.250 32 R C 1.958 178.237 176.300 -0.036 0.000 1.150 32 R CA 2.094 58.026 56.100 -0.280 0.000 0.966 32 R CB -0.416 29.558 30.300 -0.542 0.000 0.869 32 R HN 0.648 nan 8.270 nan 0.000 0.445 33 F N 0.545 120.567 119.950 0.120 0.000 2.095 33 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 33 F C 1.996 177.527 175.800 -0.448 0.000 1.104 33 F CA 1.824 59.756 58.000 -0.113 0.000 1.232 33 F CB -0.346 38.429 39.000 -0.376 0.000 0.987 33 F HN -0.159 nan 8.300 nan 0.000 0.475 34 V N 0.851 120.471 119.914 -0.489 0.000 2.343 34 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 34 V C 2.321 178.287 176.094 -0.214 0.000 1.051 34 V CA 2.266 64.233 62.300 -0.555 0.000 1.036 34 V CB -0.694 30.795 31.823 -0.556 0.000 0.654 34 V HN 0.307 nan 8.190 nan 0.000 0.451 35 K N -0.111 120.188 120.400 -0.168 0.000 2.097 35 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 35 K C 2.080 178.614 176.600 -0.111 0.000 1.050 35 K CA 1.502 57.738 56.287 -0.085 0.000 0.938 35 K CB -0.180 32.256 32.500 -0.107 0.000 0.718 35 K HN 0.559 nan 8.250 nan 0.000 0.442 36 E N 0.815 120.893 120.200 -0.202 0.000 2.152 36 E HA -0.150 4.199 4.350 -0.000 0.000 0.192 36 E C 1.972 178.346 176.600 -0.375 0.000 0.983 36 E CA 0.464 56.724 56.400 -0.233 0.000 0.818 36 E CB -0.002 29.586 29.700 -0.186 0.000 0.758 36 E HN 0.088 nan 8.360 nan 0.000 0.467 37 L N 0.118 121.020 121.223 -0.535 0.000 2.005 37 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 37 L C 1.959 178.601 176.870 -0.381 0.000 1.072 37 L CA 1.594 56.053 54.840 -0.633 0.000 0.744 37 L CB -0.389 41.193 42.059 -0.794 0.000 0.895 37 L HN -0.008 nan 8.230 nan 0.000 0.433 38 F N -0.116 119.696 119.950 -0.230 0.000 2.171 38 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 38 F C 2.449 178.190 175.800 -0.098 0.000 1.090 38 F CA 1.437 59.374 58.000 -0.104 0.000 1.293 38 F CB -0.823 38.141 39.000 -0.061 0.000 1.013 38 F HN 0.189 nan 8.300 nan 0.000 0.486 39 A N -0.600 122.252 122.820 0.052 0.000 2.168 39 A HA 0.288 4.608 4.320 -0.000 0.000 0.215 39 A C 2.071 179.639 177.584 -0.027 0.000 1.152 39 A CA 1.011 53.053 52.037 0.007 0.000 0.716 39 A CB -1.225 17.758 19.000 -0.028 0.000 0.794 39 A HN 0.661 nan 8.150 nan 0.000 0.465 40 G N -1.332 107.399 108.800 -0.114 0.000 2.148 40 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.254 40 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.254 40 G C 0.915 175.754 174.900 -0.102 0.000 0.981 40 G CA 1.534 46.584 45.100 -0.083 0.000 0.670 40 G HN 1.296 nan 8.290 nan 0.000 0.528 41 T N -1.900 112.560 114.554 -0.156 0.000 3.044 41 T HA 0.446 4.795 4.350 -0.000 0.000 0.250 41 T C 1.411 176.040 174.700 -0.119 0.000 1.081 41 T CA 0.414 62.460 62.100 -0.090 0.000 1.040 41 T CB 0.533 69.361 68.868 -0.066 0.000 0.962 41 T HN 0.766 nan 8.240 nan 0.000 0.506 42 I N 2.445 122.862 120.570 -0.256 0.000 2.752 42 I HA 0.033 4.203 4.170 -0.000 0.000 0.289 42 I C 0.299 176.349 176.117 -0.111 0.000 1.197 42 I CA -0.167 60.995 61.300 -0.231 0.000 1.432 42 I CB 0.550 38.282 38.000 -0.447 0.000 1.359 42 I HN 0.263 nan 8.210 nan 0.000 0.571 43 E N 6.095 126.262 120.200 -0.056 0.000 2.413 43 E HA -0.058 4.292 4.350 -0.000 0.000 0.263 43 E C 0.620 177.215 176.600 -0.008 0.000 1.015 43 E CA -0.260 56.131 56.400 -0.014 0.000 0.916 43 E CB 0.528 30.225 29.700 -0.005 0.000 0.947 43 E HN 0.623 nan 8.360 nan 0.000 0.440 44 N N 2.709 121.425 118.700 0.026 0.000 2.104 44 N HA -0.212 4.527 4.740 -0.000 0.000 0.190 44 N C 1.629 177.156 175.510 0.028 0.000 1.024 44 N CA 1.485 54.558 53.050 0.038 0.000 0.853 44 N CB -0.131 38.379 38.487 0.037 0.000 1.008 44 N HN 0.514 nan 8.380 nan 0.000 0.424 45 K N 0.294 120.704 120.400 0.017 0.000 2.148 45 K HA 0.009 4.329 4.320 -0.000 0.000 0.204 45 K C 1.772 178.370 176.600 -0.003 0.000 1.050 45 K CA 0.972 57.270 56.287 0.018 0.000 0.942 45 K CB -0.286 32.224 32.500 0.016 0.000 0.724 45 K HN -0.094 nan 8.250 nan 0.000 0.446 46 V N 1.604 121.483 119.914 -0.058 0.000 2.323 46 V HA -0.195 3.925 4.120 -0.000 0.000 0.244 46 V C 2.293 178.377 176.094 -0.017 0.000 1.041 46 V CA 1.301 63.508 62.300 -0.154 0.000 1.025 46 V CB -0.457 31.139 31.823 -0.378 0.000 0.656 46 V HN 0.275 nan 8.190 nan 0.000 0.451 47 L N 0.458 121.687 121.223 0.010 0.000 2.083 47 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 47 L C 2.397 179.371 176.870 0.174 0.000 1.083 47 L CA 2.118 57.025 54.840 0.112 0.000 0.752 47 L CB -0.786 41.291 42.059 0.030 0.000 0.899 47 L HN 0.262 nan 8.230 nan 0.000 0.433 48 K N -0.793 119.680 120.400 0.121 0.000 2.026 48 K HA -0.196 4.123 4.320 -0.000 0.000 0.208 48 K C 1.701 178.417 176.600 0.194 0.000 1.048 48 K CA 1.822 58.205 56.287 0.160 0.000 0.929 48 K CB -0.120 32.455 32.500 0.124 0.000 0.713 48 K HN 0.352 nan 8.250 nan 0.000 0.439 49 D N -0.437 120.047 120.400 0.139 0.000 2.117 49 D HA -0.174 4.466 4.640 -0.000 0.000 0.198 49 D C 1.664 178.044 176.300 0.134 0.000 0.982 49 D CA 0.963 55.031 54.000 0.113 0.000 0.828 49 D CB -0.346 40.487 40.800 0.054 0.000 0.967 49 D HN 0.321 nan 8.370 nan 0.000 0.464 50 Y N 1.317 121.636 120.300 0.031 0.000 2.145 50 Y HA -0.157 4.393 4.550 -0.000 0.000 0.286 50 Y C 2.114 178.110 175.900 0.159 0.000 1.145 50 Y CA 1.403 59.526 58.100 0.037 0.000 1.148 50 Y CB -0.312 38.169 38.460 0.036 0.000 0.981 50 Y HN -0.097 nan 8.280 nan 0.000 0.507 51 L N -0.314 121.067 121.223 0.264 0.000 2.093 51 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 51 L C 2.404 179.540 176.870 0.443 0.000 1.085 51 L CA 1.144 56.114 54.840 0.216 0.000 0.755 51 L CB -0.476 41.618 42.059 0.058 0.000 0.904 51 L HN 0.316 nan 8.230 nan 0.000 0.435 52 I N -0.638 120.201 120.570 0.449 0.000 2.179 52 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 52 I C 2.696 179.069 176.117 0.427 0.000 1.088 52 I CA 1.148 62.705 61.300 0.429 0.000 1.357 52 I CB -0.280 37.872 38.000 0.252 0.000 1.051 52 I HN 0.349 nan 8.210 nan 0.000 0.409 53 Q N 0.020 119.983 119.800 0.272 0.000 2.119 53 Q HA -0.241 4.099 4.340 -0.000 0.000 0.201 53 Q C 1.727 178.019 176.000 0.487 0.000 0.972 53 Q CA 1.617 57.593 55.803 0.289 0.000 0.847 53 Q CB -0.539 28.183 28.738 -0.025 0.000 0.903 53 Q HN 0.483 nan 8.270 nan 0.000 0.433 54 D N -0.592 120.011 120.400 0.339 0.000 2.264 54 D HA -0.154 4.486 4.640 -0.000 0.000 0.208 54 D C 1.467 177.960 176.300 0.321 0.000 0.966 54 D CA 0.428 54.564 54.000 0.228 0.000 0.864 54 D CB 0.007 40.709 40.800 -0.163 0.000 0.933 54 D HN 0.153 nan 8.370 nan 0.000 0.499 55 Y N 0.222 120.552 120.300 0.049 0.000 2.373 55 Y HA -0.119 4.431 4.550 -0.000 0.000 0.293 55 Y C 1.999 177.822 175.900 -0.127 0.000 1.129 55 Y CA 1.438 59.335 58.100 -0.338 0.000 1.226 55 Y CB -0.188 38.094 38.460 -0.297 0.000 1.000 55 Y HN 0.242 nan 8.280 nan 0.000 0.549 56 H N -2.159 117.032 119.070 0.202 0.000 2.436 56 H HA -0.142 4.414 4.556 -0.000 0.000 0.294 56 H C 2.096 177.512 175.328 0.146 0.000 1.048 56 H CA 1.426 57.557 56.048 0.138 0.000 1.353 56 H CB -0.671 29.198 29.762 0.178 0.000 1.414 56 H HN 0.414 nan 8.280 nan 0.000 0.536 57 F N 1.192 121.230 119.950 0.147 0.000 2.095 57 F HA -0.276 4.250 4.527 -0.000 0.000 0.298 57 F C 2.459 178.261 175.800 0.002 0.000 1.104 57 F CA 1.149 59.132 58.000 -0.029 0.000 1.232 57 F CB -0.488 38.351 39.000 -0.268 0.000 0.987 57 F HN -0.026 nan 8.300 nan 0.000 0.475 58 F N 1.489 121.497 119.950 0.097 0.000 2.126 58 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 58 F C 2.291 178.037 175.800 -0.090 0.000 1.096 58 F CA 2.109 60.132 58.000 0.038 0.000 1.255 58 F CB -1.055 37.902 39.000 -0.071 0.000 0.997 58 F HN 0.114 nan 8.300 nan 0.000 0.479 59 D N 0.300 120.537 120.400 -0.271 0.000 2.106 59 D HA -0.231 4.408 4.640 -0.000 0.000 0.191 59 D C 2.194 178.354 176.300 -0.233 0.000 0.997 59 D CA 1.914 55.724 54.000 -0.316 0.000 0.834 59 D CB -0.565 40.100 40.800 -0.226 0.000 0.956 59 D HN 0.323 nan 8.370 nan 0.000 0.448 60 A N -0.927 121.749 122.820 -0.239 0.000 1.968 60 A HA -0.044 4.275 4.320 -0.000 0.000 0.217 60 A C 2.225 179.525 177.584 -0.474 0.000 1.169 60 A CA 0.982 52.750 52.037 -0.449 0.000 0.638 60 A CB -1.021 17.588 19.000 -0.651 0.000 0.812 60 A HN 0.394 nan 8.150 nan 0.000 0.446 61 F N 0.707 120.302 119.950 -0.592 0.000 2.102 61 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 61 F C 1.877 177.517 175.800 -0.266 0.000 1.105 61 F CA 1.646 59.372 58.000 -0.457 0.000 1.239 61 F CB -0.252 38.545 39.000 -0.339 0.000 0.991 61 F HN 0.142 nan 8.300 nan 0.000 0.474 62 L N -0.360 120.724 121.223 -0.231 0.000 2.013 62 L HA -0.231 4.108 4.340 -0.000 0.000 0.212 62 L C 1.719 178.447 176.870 -0.238 0.000 1.073 62 L CA 0.839 55.519 54.840 -0.267 0.000 0.753 62 L CB -1.131 40.709 42.059 -0.366 0.000 0.890 62 L HN 0.025 nan 8.230 nan 0.000 0.432 66 G N 0.634 109.359 108.800 -0.125 0.000 2.440 66 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 66 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 66 G C 1.559 176.362 174.900 -0.162 0.000 1.154 66 G CA 1.218 46.250 45.100 -0.113 0.000 0.767 66 G HN 0.402 nan 8.290 nan 0.000 0.552 67 A N -0.270 122.466 122.820 -0.140 0.000 2.019 67 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 67 A C 2.533 180.020 177.584 -0.162 0.000 1.164 67 A CA 1.711 53.691 52.037 -0.095 0.000 0.644 67 A CB -0.832 18.192 19.000 0.040 0.000 0.805 67 A HN 0.428 nan 8.150 nan 0.000 0.449 68 C N -1.328 117.787 119.300 -0.308 0.000 2.440 68 C HA -0.037 4.423 4.460 -0.000 0.000 0.278 68 C C 2.698 177.344 174.990 -0.573 0.000 1.295 68 C CA 0.937 59.617 59.018 -0.563 0.000 1.738 68 C CB -1.141 25.815 27.740 -1.306 0.000 1.987 68 C HN 0.479 nan 8.230 nan 0.000 0.492 69 V N 1.590 121.263 119.914 -0.401 0.000 2.407 69 V HA -0.219 3.900 4.120 -0.000 0.000 0.248 69 V C 2.687 178.627 176.094 -0.256 0.000 1.055 69 V CA 2.233 64.407 62.300 -0.211 0.000 1.049 69 V CB -1.276 30.495 31.823 -0.086 0.000 0.662 69 V HN 0.602 nan 8.190 nan 0.000 0.455 70 A N -1.126 121.483 122.820 -0.350 0.000 1.930 70 A HA -0.177 4.142 4.320 -0.000 0.000 0.217 70 A C 1.974 179.205 177.584 -0.588 0.000 1.175 70 A CA 1.663 53.389 52.037 -0.517 0.000 0.627 70 A CB -0.442 18.108 19.000 -0.749 0.000 0.815 70 A HN 0.697 nan 8.150 nan 0.000 0.443 71 H N -1.559 117.392 119.070 -0.199 0.000 2.893 71 H HA 0.460 5.016 4.556 -0.000 0.000 0.270 71 H C 0.930 176.052 175.328 -0.343 0.000 1.095 71 H CA 0.053 55.987 56.048 -0.190 0.000 1.186 71 H CB -0.368 29.331 29.762 -0.104 0.000 1.562 71 H HN 0.490 nan 8.280 nan 0.000 0.536 72 A N 1.988 124.497 122.820 -0.518 0.000 2.466 72 A HA 0.016 4.336 4.320 -0.000 0.000 0.238 72 A C 1.168 178.530 177.584 -0.369 0.000 1.074 72 A CA 0.309 51.801 52.037 -0.909 0.000 0.774 72 A CB 0.349 18.832 19.000 -0.863 0.000 1.015 72 A HN 0.371 nan 8.150 nan 0.000 0.498 73 D N 0.072 120.322 120.400 -0.251 0.000 2.339 73 D HA 0.058 4.698 4.640 -0.000 0.000 0.217 73 D C -0.202 176.088 176.300 -0.018 0.000 1.050 73 D CA 0.484 54.447 54.000 -0.061 0.000 0.856 73 D CB 0.259 41.073 40.800 0.022 0.000 0.922 73 D HN 0.263 nan 8.370 nan 0.000 0.518 74 K N 0.758 121.150 120.400 -0.012 0.000 2.397 74 K HA 0.190 4.509 4.320 -0.000 0.000 0.253 74 K C 0.535 177.163 176.600 0.047 0.000 0.932 74 K CA -0.818 55.494 56.287 0.042 0.000 0.795 74 K CB 2.849 35.407 32.500 0.096 0.000 1.159 74 K HN -0.093 nan 8.250 nan 0.000 0.424 75 L N 2.858 124.105 121.223 0.040 0.000 2.079 75 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 75 L C 2.097 179.009 176.870 0.070 0.000 1.081 75 L CA 2.071 56.935 54.840 0.041 0.000 0.752 75 L CB -0.294 41.781 42.059 0.027 0.000 0.896 75 L HN 0.862 nan 8.230 nan 0.000 0.433 76 E N -1.030 119.220 120.200 0.082 0.000 2.118 76 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 76 E C 2.002 178.690 176.600 0.147 0.000 0.992 76 E CA 1.459 57.915 56.400 0.093 0.000 0.804 76 E CB -0.027 29.730 29.700 0.095 0.000 0.741 76 E HN 0.634 nan 8.360 nan 0.000 0.458 77 S N 0.533 116.381 115.700 0.247 0.000 2.368 77 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 77 S C 1.737 176.616 174.600 0.465 0.000 1.029 77 S CA 1.069 59.550 58.200 0.469 0.000 0.988 77 S CB -0.124 63.392 63.200 0.527 0.000 0.838 77 S HN 0.243 nan 8.310 nan 0.000 0.462 78 K N 1.077 121.635 120.400 0.263 0.000 2.074 78 K HA -0.081 4.239 4.320 -0.000 0.000 0.209 78 K C 1.996 178.718 176.600 0.204 0.000 1.048 78 K CA 1.174 57.586 56.287 0.208 0.000 0.926 78 K CB -0.465 32.071 32.500 0.060 0.000 0.713 78 K HN 0.286 nan 8.250 nan 0.000 0.444 79 L N 0.352 121.649 121.223 0.122 0.000 2.046 79 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 79 L C 2.615 179.502 176.870 0.028 0.000 1.077 79 L CA 0.960 55.838 54.840 0.064 0.000 0.747 79 L CB -0.268 41.810 42.059 0.032 0.000 0.896 79 L HN 0.084 nan 8.230 nan 0.000 0.432 80 R N 0.031 120.508 120.500 -0.039 0.000 2.092 80 R HA -0.150 4.190 4.340 -0.000 0.000 0.231 80 R C 2.047 178.262 176.300 -0.142 0.000 1.119 80 R CA 1.630 57.576 56.100 -0.257 0.000 0.970 80 R CB -0.642 29.161 30.300 -0.828 0.000 0.864 80 R HN 0.147 nan 8.270 nan 0.000 0.440 81 F N 0.132 120.159 119.950 0.130 0.000 2.134 81 F HA -0.045 4.481 4.527 -0.000 0.000 0.299 81 F C 2.373 178.202 175.800 0.048 0.000 1.097 81 F CA 1.379 59.493 58.000 0.191 0.000 1.264 81 F CB -0.729 38.410 39.000 0.231 0.000 1.001 81 F HN 0.166 nan 8.300 nan 0.000 0.479 82 A N -0.047 122.893 122.820 0.201 0.000 1.902 82 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 82 A C 2.241 179.861 177.584 0.060 0.000 1.181 82 A CA 1.973 54.073 52.037 0.105 0.000 0.623 82 A CB -0.797 18.247 19.000 0.074 0.000 0.818 82 A HN 0.368 nan 8.150 nan 0.000 0.443 83 K N -0.924 119.490 120.400 0.024 0.000 2.009 83 K HA -0.280 4.040 4.320 -0.000 0.000 0.210 83 K C 2.284 178.897 176.600 0.022 0.000 1.049 83 K CA 1.970 58.267 56.287 0.017 0.000 0.929 83 K CB -0.208 32.283 32.500 -0.015 0.000 0.714 83 K HN 0.389 nan 8.250 nan 0.000 0.440 84 Q N 0.815 120.538 119.800 -0.128 0.000 2.124 84 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 84 Q C 2.009 178.038 176.000 0.048 0.000 0.977 84 Q CA 1.460 57.120 55.803 -0.238 0.000 0.850 84 Q CB -0.141 27.988 28.738 -1.015 0.000 0.901 84 Q HN 0.408 nan 8.270 nan 0.000 0.429 85 L N -0.996 120.265 121.223 0.064 0.000 2.042 85 L HA -0.143 4.196 4.340 -0.000 0.000 0.210 85 L C 2.221 179.160 176.870 0.115 0.000 1.076 85 L CA 1.289 56.192 54.840 0.105 0.000 0.749 85 L CB -0.822 41.285 42.059 0.081 0.000 0.893 85 L HN 0.427 nan 8.230 nan 0.000 0.432 86 G N -0.469 108.395 108.800 0.106 0.000 2.418 86 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.217 86 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.217 86 G C 1.478 176.455 174.900 0.129 0.000 1.158 86 G CA 0.750 45.910 45.100 0.100 0.000 0.771 86 G HN 0.360 nan 8.290 nan 0.000 0.545 87 F N 1.280 121.247 119.950 0.029 0.000 2.126 87 F HA -0.007 4.519 4.527 -0.000 0.000 0.299 87 F C 2.353 178.206 175.800 0.089 0.000 1.096 87 F CA 1.296 59.312 58.000 0.026 0.000 1.255 87 F CB -0.244 38.789 39.000 0.056 0.000 0.997 87 F HN 0.063 nan 8.300 nan 0.000 0.479 88 L N 0.186 121.429 121.223 0.034 0.000 2.056 88 L HA -0.172 4.167 4.340 -0.000 0.000 0.207 88 L C 2.648 179.608 176.870 0.150 0.000 1.078 88 L CA 1.616 56.495 54.840 0.065 0.000 0.749 88 L CB -0.879 41.414 42.059 0.390 0.000 0.901 88 L HN 0.211 nan 8.230 nan 0.000 0.433 89 E N 0.625 120.910 120.200 0.140 0.000 2.153 89 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 89 E C 1.967 178.620 176.600 0.088 0.000 0.988 89 E CA 1.421 57.914 56.400 0.155 0.000 0.811 89 E CB 0.214 29.977 29.700 0.104 0.000 0.746 89 E HN 0.455 nan 8.360 nan 0.000 0.466 90 A N 1.025 123.842 122.820 -0.005 0.000 1.843 90 A HA -0.087 4.233 4.320 -0.000 0.000 0.213 90 A C 1.901 179.431 177.584 -0.090 0.000 1.239 90 A CA 1.438 53.454 52.037 -0.034 0.000 0.606 90 A CB -0.428 18.548 19.000 -0.040 0.000 0.903 90 A HN 0.132 nan 8.150 nan 0.000 0.455 91 D N -1.116 119.115 120.400 -0.281 0.000 2.183 91 D HA -0.009 4.631 4.640 -0.000 0.000 0.205 91 D C 1.898 178.055 176.300 -0.239 0.000 0.962 91 D CA 1.375 55.189 54.000 -0.310 0.000 0.849 91 D CB -0.065 40.403 40.800 -0.554 0.000 0.978 91 D HN 0.658 nan 8.370 nan 0.000 0.488 92 E N 0.321 120.350 120.200 -0.285 0.000 2.060 92 E HA -0.130 4.220 4.350 -0.000 0.000 0.189 92 E C 1.403 178.054 176.600 0.085 0.000 0.974 92 E CA 0.787 57.121 56.400 -0.111 0.000 0.808 92 E CB 0.115 29.764 29.700 -0.086 0.000 0.768 92 E HN -0.015 nan 8.360 nan 0.000 0.453 93 D N -0.510 120.004 120.400 0.189 0.000 2.144 93 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 93 D C 1.848 178.265 176.300 0.194 0.000 0.984 93 D CA 1.516 55.709 54.000 0.323 0.000 0.834 93 D CB -0.425 40.632 40.800 0.428 0.000 0.955 93 D HN 0.299 nan 8.370 nan 0.000 0.465 94 G N -0.809 108.057 108.800 0.110 0.000 2.440 94 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.218 94 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.218 94 G C 1.548 176.472 174.900 0.040 0.000 1.154 94 G CA 1.047 46.186 45.100 0.065 0.000 0.767 94 G HN 0.431 nan 8.290 nan 0.000 0.552 95 Y N 0.683 120.940 120.300 -0.071 0.000 2.145 95 Y HA -0.068 4.482 4.550 -0.000 0.000 0.286 95 Y C 2.412 178.137 175.900 -0.290 0.000 1.145 95 Y CA 1.498 59.510 58.100 -0.147 0.000 1.148 95 Y CB -0.449 37.877 38.460 -0.224 0.000 0.981 95 Y HN 0.147 nan 8.280 nan 0.000 0.507 96 F N 0.824 120.495 119.950 -0.466 0.000 2.126 96 F HA -0.288 4.239 4.527 -0.000 0.000 0.299 96 F C 2.547 177.782 175.800 -0.942 0.000 1.096 96 F CA 1.986 59.419 58.000 -0.944 0.000 1.255 96 F CB -0.687 37.843 39.000 -0.784 0.000 0.997 96 F HN 0.144 nan 8.300 nan 0.000 0.479 97 Q N 0.428 120.067 119.800 -0.268 0.000 2.084 97 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 97 Q C 2.183 178.082 176.000 -0.169 0.000 0.978 97 Q CA 1.419 57.136 55.803 -0.143 0.000 0.844 97 Q CB -0.481 28.259 28.738 0.003 0.000 0.898 97 Q HN 0.443 nan 8.270 nan 0.000 0.426 98 K N 0.356 120.625 120.400 -0.219 0.000 2.057 98 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 98 K C 2.103 178.539 176.600 -0.274 0.000 1.050 98 K CA 1.076 57.258 56.287 -0.176 0.000 0.935 98 K CB -0.118 32.333 32.500 -0.082 0.000 0.715 98 K HN 0.128 nan 8.250 nan 0.000 0.439 99 A N 0.867 123.331 122.820 -0.594 0.000 1.898 99 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 99 A C 1.863 179.218 177.584 -0.381 0.000 1.181 99 A CA 1.238 52.893 52.037 -0.637 0.000 0.620 99 A CB -0.629 17.663 19.000 -1.182 0.000 0.819 99 A HN 0.156 nan 8.150 nan 0.000 0.442 100 F N 0.283 120.048 119.950 -0.310 0.000 2.171 100 F HA -0.086 4.441 4.527 -0.001 0.000 0.300 100 F C 2.198 177.950 175.800 -0.080 0.000 1.090 100 F CA 1.392 59.273 58.000 -0.198 0.000 1.293 100 F CB -0.559 38.230 39.000 -0.353 0.000 1.013 100 F HN 0.239 nan 8.300 nan 0.000 0.486 101 K N 0.467 120.917 120.400 0.084 0.000 2.026 101 K HA -0.254 4.066 4.320 -0.000 0.000 0.208 101 K C 2.155 178.770 176.600 0.025 0.000 1.048 101 K CA 1.775 58.097 56.287 0.057 0.000 0.929 101 K CB -0.176 32.337 32.500 0.021 0.000 0.713 101 K HN 0.102 nan 8.250 nan 0.000 0.439 102 E N 0.831 121.020 120.200 -0.019 0.000 2.110 102 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 102 E C 1.571 178.170 176.600 -0.000 0.000 0.988 102 E CA 1.294 57.680 56.400 -0.024 0.000 0.804 102 E CB -0.092 29.577 29.700 -0.052 0.000 0.745 102 E HN 0.399 nan 8.360 nan 0.000 0.458 103 L N 0.218 121.453 121.223 0.020 0.000 2.591 103 L HA 0.177 4.516 4.340 -0.000 0.000 0.228 103 L C 0.230 177.145 176.870 0.075 0.000 1.133 103 L CA 0.188 55.059 54.840 0.051 0.000 0.880 103 L CB -0.223 41.883 42.059 0.077 0.000 1.033 103 L HN 0.070 nan 8.230 nan 0.000 0.450 104 K N -0.408 120.036 120.400 0.073 0.000 3.125 104 K HA -0.138 4.182 4.320 -0.000 0.000 0.268 104 K C -0.572 176.077 176.600 0.081 0.000 1.078 104 K CA 0.030 56.357 56.287 0.066 0.000 0.775 104 K CB -2.007 30.518 32.500 0.041 0.000 1.253 104 K HN 0.081 nan 8.250 nan 0.000 0.486 105 V N 1.016 121.010 119.914 0.133 0.000 2.333 105 V HA 0.433 4.553 4.120 -0.000 0.000 0.274 105 V C 0.897 177.062 176.094 0.118 0.000 1.028 105 V CA -0.319 62.052 62.300 0.119 0.000 0.851 105 V CB 1.191 33.102 31.823 0.147 0.000 1.000 105 V HN 0.420 nan 8.190 nan 0.000 0.456 106 A N 3.350 126.177 122.820 0.011 0.000 2.406 106 A HA 0.224 4.544 4.320 -0.000 0.000 0.243 106 A C 1.442 178.851 177.584 -0.292 0.000 1.082 106 A CA 0.266 52.267 52.037 -0.060 0.000 0.786 106 A CB 0.142 19.100 19.000 -0.070 0.000 1.029 106 A HN 0.988 nan 8.150 nan 0.000 0.495 107 E N 1.322 121.288 120.200 -0.389 0.000 2.065 107 E HA -0.291 4.059 4.350 -0.000 0.000 0.201 107 E C 1.501 177.616 176.600 -0.808 0.000 1.016 107 E CA 2.284 58.157 56.400 -0.878 0.000 0.818 107 E CB -0.283 29.191 29.700 -0.377 0.000 0.749 107 E HN 0.863 nan 8.360 nan 0.000 0.453 108 N N -0.053 118.415 118.700 -0.387 0.000 2.272 108 N HA -0.132 4.608 4.740 -0.000 0.000 0.185 108 N C 0.801 176.172 175.510 -0.233 0.000 1.014 108 N CA 1.027 53.926 53.050 -0.251 0.000 0.870 108 N CB 0.071 38.473 38.487 -0.142 0.000 0.975 108 N HN 0.206 nan 8.380 nan 0.000 0.433 109 D N -0.632 119.613 120.400 -0.259 0.000 2.340 109 D HA -0.033 4.607 4.640 -0.000 0.000 0.220 109 D C 0.801 177.020 176.300 -0.134 0.000 1.039 109 D CA 0.416 54.326 54.000 -0.149 0.000 0.866 109 D CB 0.202 40.948 40.800 -0.089 0.000 0.913 109 D HN 0.603 nan 8.370 nan 0.000 0.523 110 Y N -1.973 118.189 120.300 -0.229 0.000 2.467 110 Y HA 0.365 4.914 4.550 -0.000 0.000 0.259 110 Y C 1.697 177.635 175.900 0.062 0.000 1.084 110 Y CA -0.226 57.703 58.100 -0.285 0.000 1.275 110 Y CB -0.266 37.551 38.460 -1.072 0.000 1.208 110 Y HN -0.200 nan 8.280 nan 0.000 0.511 111 L N 0.211 121.410 121.223 -0.040 0.000 2.253 111 L HA 0.155 4.494 4.340 -0.000 0.000 0.205 111 L C 0.333 177.308 176.870 0.175 0.000 1.078 111 L CA 0.707 55.643 54.840 0.160 0.000 0.805 111 L CB 0.051 42.105 42.059 -0.008 0.000 0.963 111 L HN 0.044 nan 8.230 nan 0.000 0.459 112 E N 1.689 121.904 120.200 0.026 0.000 2.561 112 E HA 0.305 4.654 4.350 -0.000 0.000 0.225 112 E C -0.689 175.897 176.600 -0.024 0.000 1.035 112 E CA 0.006 56.407 56.400 0.000 0.000 0.904 112 E CB 1.089 30.772 29.700 -0.029 0.000 1.291 112 E HN 0.053 nan 8.360 nan 0.000 0.444 113 V N -1.625 118.261 119.914 -0.045 0.000 3.158 113 V HA 0.617 4.737 4.120 -0.000 0.000 0.311 113 V C 0.240 176.280 176.094 -0.090 0.000 1.181 113 V CA -0.978 61.285 62.300 -0.061 0.000 1.054 113 V CB 1.881 33.680 31.823 -0.040 0.000 1.085 113 V HN 0.147 nan 8.190 nan 0.000 0.446 114 T N 3.373 117.893 114.554 -0.057 0.000 2.761 114 T HA 0.495 4.845 4.350 -0.000 0.000 0.296 114 T C 0.006 174.674 174.700 -0.053 0.000 0.934 114 T CA 0.002 62.072 62.100 -0.049 0.000 1.091 114 T CB 0.019 68.871 68.868 -0.027 0.000 0.896 114 T HN 0.555 nan 8.240 nan 0.000 0.515 115 L N 4.359 125.548 121.223 -0.057 0.000 2.360 115 L HA 0.219 4.559 4.340 -0.000 0.000 0.276 115 L C 1.288 178.183 176.870 0.041 0.000 1.121 115 L CA -0.732 54.099 54.840 -0.015 0.000 0.845 115 L CB 0.236 42.296 42.059 0.001 0.000 1.143 115 L HN 0.628 nan 8.230 nan 0.000 0.452 116 H N 5.765 124.817 119.070 -0.030 0.000 2.871 116 H HA 0.021 4.577 4.556 -0.000 0.000 0.355 116 H C -1.808 173.519 175.328 -0.002 0.000 1.092 116 H CA -1.137 54.889 56.048 -0.036 0.000 1.420 116 H CB 1.613 31.316 29.762 -0.098 0.000 1.400 116 H HN 0.370 nan 8.280 nan 0.000 0.604 117 P HA -0.187 nan 4.420 nan 0.000 0.216 117 P C 1.670 179.071 177.300 0.167 0.000 1.150 117 P CA 0.978 64.065 63.100 -0.022 0.000 0.843 117 P CB 0.273 31.895 31.700 -0.130 0.000 0.787 118 V N -0.744 119.411 119.914 0.402 0.000 2.427 118 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 118 V C 2.251 178.547 176.094 0.337 0.000 1.051 118 V CA 2.458 64.926 62.300 0.280 0.000 1.048 118 V CB -1.753 30.169 31.823 0.166 0.000 0.666 118 V HN 0.198 nan 8.190 nan 0.000 0.456 119 T N -0.235 114.517 114.554 0.329 0.000 2.746 119 T HA -0.206 4.143 4.350 -0.000 0.000 0.267 119 T C 1.909 176.829 174.700 0.367 0.000 1.039 119 T CA 1.422 63.787 62.100 0.442 0.000 1.142 119 T CB -0.208 68.855 68.868 0.326 0.000 0.866 119 T HN 0.474 nan 8.240 nan 0.000 0.444 120 K N 1.198 121.745 120.400 0.246 0.000 2.057 120 K HA 0.054 4.373 4.320 -0.000 0.000 0.207 120 K C 2.738 179.459 176.600 0.201 0.000 1.049 120 K CA 1.172 57.574 56.287 0.192 0.000 0.931 120 K CB -0.313 32.258 32.500 0.118 0.000 0.714 120 K HN 0.301 nan 8.250 nan 0.000 0.440 121 A N 1.047 123.981 122.820 0.189 0.000 1.902 121 A HA -0.140 4.179 4.320 -0.000 0.000 0.217 121 A C 1.994 179.706 177.584 0.213 0.000 1.181 121 A CA 1.115 53.241 52.037 0.149 0.000 0.623 121 A CB -0.745 18.305 19.000 0.084 0.000 0.818 121 A HN 0.266 nan 8.150 nan 0.000 0.443 122 F N 0.104 120.161 119.950 0.179 0.000 2.146 122 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 122 F C 2.880 178.733 175.800 0.089 0.000 1.096 122 F CA 1.451 59.556 58.000 0.176 0.000 1.275 122 F CB -0.049 39.141 39.000 0.318 0.000 1.008 122 F HN 0.302 nan 8.300 nan 0.000 0.480 123 Q N -0.049 119.948 119.800 0.328 0.000 2.096 123 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 123 Q C 1.670 177.801 176.000 0.218 0.000 0.982 123 Q CA 1.669 57.577 55.803 0.175 0.000 0.850 123 Q CB -0.260 28.635 28.738 0.261 0.000 0.901 123 Q HN 0.392 nan 8.270 nan 0.000 0.422 124 D N 0.445 120.982 120.400 0.227 0.000 2.123 124 D HA -0.102 4.538 4.640 -0.000 0.000 0.196 124 D C 0.935 177.331 176.300 0.161 0.000 0.992 124 D CA 0.542 54.657 54.000 0.193 0.000 0.833 124 D CB -0.249 40.634 40.800 0.139 0.000 0.954 124 D HN 0.052 nan 8.370 nan 0.000 0.455 128 S N 0.790 116.568 115.700 0.131 0.000 2.406 128 S HA -0.075 4.394 4.470 -0.000 0.000 0.228 128 S C 1.947 176.560 174.600 0.022 0.000 1.020 128 S CA 0.895 59.134 58.200 0.064 0.000 0.965 128 S CB -0.238 62.990 63.200 0.047 0.000 0.798 128 S HN 0.356 nan 8.310 nan 0.000 0.488 129 A N 1.658 124.497 122.820 0.033 0.000 1.898 129 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 129 A C 2.405 180.001 177.584 0.020 0.000 1.181 129 A CA 1.574 53.630 52.037 0.031 0.000 0.620 129 A CB -1.166 17.864 19.000 0.050 0.000 0.819 129 A HN 0.449 nan 8.150 nan 0.000 0.442 130 V N -0.020 119.913 119.914 0.032 0.000 2.287 130 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 130 V C 3.043 179.166 176.094 0.049 0.000 1.053 130 V CA 2.073 64.412 62.300 0.064 0.000 1.027 130 V CB -1.248 30.657 31.823 0.137 0.000 0.646 130 V HN 0.610 nan 8.190 nan 0.000 0.447 131 A N 0.571 123.419 122.820 0.046 0.000 2.019 131 A HA -0.184 4.135 4.320 -0.000 0.000 0.219 131 A C 2.492 180.045 177.584 -0.051 0.000 1.164 131 A CA 1.980 54.022 52.037 0.008 0.000 0.644 131 A CB -0.662 18.347 19.000 0.015 0.000 0.805 131 A HN 0.712 nan 8.150 nan 0.000 0.449 132 S N -1.115 114.540 115.700 -0.076 0.000 2.447 132 S HA -0.058 4.412 4.470 -0.000 0.000 0.233 132 S C 1.031 175.530 174.600 -0.168 0.000 1.006 132 S CA 1.113 59.236 58.200 -0.128 0.000 0.957 132 S CB -0.645 62.445 63.200 -0.182 0.000 0.773 132 S HN 0.938 nan 8.310 nan 0.000 0.507 133 S N 1.080 116.639 115.700 -0.235 0.000 3.473 133 S HA -0.154 4.316 4.470 -0.000 0.000 0.339 133 S C -0.362 174.005 174.600 -0.388 0.000 1.148 133 S CA 1.095 58.927 58.200 -0.614 0.000 0.969 133 S CB -1.850 60.906 63.200 -0.741 0.000 0.936 133 S HN 0.863 nan 8.310 nan 0.000 0.530 134 D N -0.418 119.916 120.400 -0.110 0.000 2.414 134 D HA 0.324 4.963 4.640 -0.000 0.000 0.232 134 D C 0.660 177.051 176.300 0.153 0.000 1.070 134 D CA -0.673 53.352 54.000 0.042 0.000 0.839 134 D CB 0.445 41.309 40.800 0.108 0.000 1.079 134 D HN 0.114 nan 8.370 nan 0.000 0.521 135 Y N 4.340 124.645 120.300 0.008 0.000 2.193 135 Y HA -0.217 4.333 4.550 -0.000 0.000 0.285 135 Y C 1.889 177.790 175.900 0.001 0.000 1.166 135 Y CA 2.074 60.175 58.100 0.001 0.000 1.181 135 Y CB -0.399 38.062 38.460 0.002 0.000 0.976 135 Y HN 0.516 nan 8.280 nan 0.000 0.520 136 A N -0.524 122.280 122.820 -0.026 0.000 1.902 136 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 136 A C 2.158 179.658 177.584 -0.141 0.000 1.181 136 A CA 1.796 53.735 52.037 -0.165 0.000 0.623 136 A CB -1.067 17.849 19.000 -0.140 0.000 0.818 136 A HN 0.663 nan 8.150 nan 0.000 0.443 137 H N -0.538 118.520 119.070 -0.019 0.000 2.389 137 H HA -0.011 4.545 4.556 -0.000 0.000 0.299 137 H C 2.087 177.417 175.328 0.004 0.000 1.081 137 H CA 1.630 57.684 56.048 0.009 0.000 1.345 137 H CB -0.134 29.636 29.762 0.015 0.000 1.393 137 H HN 0.411 nan 8.280 nan 0.000 0.520 138 L N 0.362 121.647 121.223 0.103 0.000 2.046 138 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 138 L C 2.638 179.503 176.870 -0.008 0.000 1.077 138 L CA 0.768 55.632 54.840 0.041 0.000 0.747 138 L CB -0.387 41.705 42.059 0.054 0.000 0.896 138 L HN 0.155 nan 8.230 nan 0.000 0.432 139 L N -0.961 120.208 121.223 -0.089 0.000 2.083 139 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 139 L C 1.396 178.238 176.870 -0.047 0.000 1.083 139 L CA 0.295 55.051 54.840 -0.139 0.000 0.752 139 L CB -0.407 41.447 42.059 -0.342 0.000 0.899 139 L HN -0.002 nan 8.230 nan 0.000 0.433 143 V N 1.161 121.037 119.914 -0.065 0.000 2.332 143 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 143 V C 2.217 178.261 176.094 -0.082 0.000 1.055 143 V CA 2.598 64.819 62.300 -0.132 0.000 1.038 143 V CB -0.252 31.548 31.823 -0.038 0.000 0.651 143 V HN 0.295 nan 8.190 nan 0.000 0.450 144 I N 0.203 120.693 120.570 -0.134 0.000 2.163 144 I HA -0.206 3.963 4.170 -0.000 0.000 0.240 144 I C 2.685 178.772 176.117 -0.050 0.000 1.081 144 I CA 1.495 62.700 61.300 -0.159 0.000 1.353 144 I CB -0.652 37.130 38.000 -0.364 0.000 1.054 144 I HN 0.271 nan 8.210 nan 0.000 0.407 145 A N 0.361 123.199 122.820 0.030 0.000 1.908 145 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 145 A C 2.246 179.839 177.584 0.015 0.000 1.181 145 A CA 1.692 53.734 52.037 0.009 0.000 0.627 145 A CB -0.383 18.754 19.000 0.229 0.000 0.818 145 A HN 0.387 nan 8.150 nan 0.000 0.445 146 E N -0.907 119.383 120.200 0.150 0.000 2.102 146 E HA -0.016 4.334 4.350 -0.000 0.000 0.190 146 E C 2.246 178.946 176.600 0.167 0.000 0.971 146 E CA 0.961 57.512 56.400 0.252 0.000 0.821 146 E CB -0.775 29.021 29.700 0.160 0.000 0.777 146 E HN 0.535 nan 8.360 nan 0.000 0.460 147 G N 1.801 110.615 108.800 0.025 0.000 2.402 147 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 147 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 147 G C 1.694 176.894 174.900 0.500 0.000 1.162 147 G CA 0.457 45.615 45.100 0.097 0.000 0.777 147 G HN 0.190 nan 8.290 nan 0.000 0.539 148 L N -1.155 120.212 121.223 0.240 0.000 2.093 148 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 148 L C 2.610 179.613 176.870 0.222 0.000 1.085 148 L CA 1.175 55.979 54.840 -0.060 0.000 0.755 148 L CB -0.158 41.522 42.059 -0.631 0.000 0.904 148 L HN 0.218 nan 8.230 nan 0.000 0.435 149 Y N -0.821 119.463 120.300 -0.026 0.000 2.293 149 Y HA -0.215 4.335 4.550 -0.000 0.000 0.291 149 Y C 2.189 177.831 175.900 -0.431 0.000 1.137 149 Y CA 1.271 59.129 58.100 -0.403 0.000 1.202 149 Y CB -0.450 37.767 38.460 -0.404 0.000 0.990 149 Y HN 0.201 nan 8.280 nan 0.000 0.537 150 L N 0.063 121.470 121.223 0.307 0.000 2.083 150 L HA -0.198 4.141 4.340 -0.000 0.000 0.209 150 L C 1.858 178.853 176.870 0.208 0.000 1.083 150 L CA 1.977 57.020 54.840 0.339 0.000 0.752 150 L CB -0.710 41.592 42.059 0.405 0.000 0.899 150 L HN 0.025 nan 8.230 nan 0.000 0.433 151 D N -0.987 119.607 120.400 0.323 0.000 2.117 151 D HA -0.225 4.415 4.640 -0.000 0.000 0.197 151 D C 2.029 178.510 176.300 0.303 0.000 0.987 151 D CA 1.723 55.956 54.000 0.389 0.000 0.829 151 D CB -0.264 40.936 40.800 0.667 0.000 0.961 151 D HN 0.677 nan 8.370 nan 0.000 0.460 152 W N 0.102 121.518 121.300 0.194 0.000 2.523 152 W HA 0.186 4.846 4.660 -0.000 0.000 0.278 152 W C 1.710 178.365 176.519 0.228 0.000 1.236 152 W CA 0.693 58.122 57.345 0.139 0.000 1.306 152 W CB -0.985 28.496 29.460 0.034 0.000 1.101 152 W HN -0.058 nan 8.180 nan 0.000 0.577 153 G N 1.220 109.810 108.800 -0.350 0.000 2.448 153 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 153 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 153 G C 1.335 176.327 174.900 0.152 0.000 1.127 153 G CA 1.122 46.043 45.100 -0.300 0.000 0.766 153 G HN 0.276 nan 8.290 nan 0.000 0.552 154 S N 0.127 115.916 115.700 0.147 0.000 2.631 154 S HA 0.183 4.652 4.470 -0.000 0.000 0.217 154 S C 0.901 175.572 174.600 0.118 0.000 0.958 154 S CA -0.249 58.041 58.200 0.150 0.000 0.920 154 S CB 0.204 63.489 63.200 0.141 0.000 0.776 154 S HN 0.378 nan 8.310 nan 0.000 0.517 155 K N 2.111 122.576 120.400 0.108 0.000 2.518 155 K HA -0.030 4.289 4.320 -0.000 0.000 0.276 155 K C -0.226 176.283 176.600 -0.152 0.000 0.974 155 K CA 0.131 56.358 56.287 -0.099 0.000 0.986 155 K CB 0.198 32.491 32.500 -0.345 0.000 0.901 155 K HN -0.071 nan 8.250 nan 0.000 0.497 156 D N 3.831 124.150 120.400 -0.136 0.000 2.608 156 D HA 0.168 4.808 4.640 -0.000 0.000 0.224 156 D C -1.113 175.105 176.300 -0.137 0.000 1.123 156 D CA 0.149 54.094 54.000 -0.091 0.000 1.030 156 D CB -0.429 40.337 40.800 -0.057 0.000 1.093 156 D HN 0.238 nan 8.370 nan 0.000 0.497 157 L N 0.945 122.070 121.223 -0.164 0.000 2.445 157 L HA 0.618 4.957 4.340 -0.000 0.000 0.262 157 L C 0.137 177.033 176.870 0.043 0.000 0.974 157 L CA -1.412 53.341 54.840 -0.145 0.000 0.822 157 L CB 1.912 43.704 42.059 -0.444 0.000 1.339 157 L HN 0.064 nan 8.230 nan 0.000 0.409 158 A N 2.574 125.438 122.820 0.073 0.000 2.466 158 A HA 0.447 4.767 4.320 -0.000 0.000 0.238 158 A C -0.134 177.579 177.584 0.214 0.000 1.074 158 A CA -0.179 51.929 52.037 0.119 0.000 0.774 158 A CB 0.105 19.151 19.000 0.077 0.000 1.015 158 A HN 0.640 nan 8.150 nan 0.000 0.498 159 L N 3.118 124.446 121.223 0.174 0.000 2.461 159 L HA 0.224 4.564 4.340 -0.000 0.000 0.272 159 L C -1.477 175.458 176.870 0.108 0.000 1.197 159 L CA -1.392 53.533 54.840 0.142 0.000 0.836 159 L CB 0.324 42.423 42.059 0.068 0.000 1.105 159 L HN 0.583 nan 8.230 nan 0.000 0.477 160 P HA 0.055 nan 4.420 nan 0.000 0.272 160 P C -0.239 177.106 177.300 0.075 0.000 1.240 160 P CA -0.296 62.857 63.100 0.088 0.000 0.791 160 P CB 0.828 32.585 31.700 0.095 0.000 0.978 161 E N -0.256 119.991 120.200 0.077 0.000 2.122 161 E HA 0.028 4.377 4.350 -0.000 0.000 0.190 161 E C 0.444 177.067 176.600 0.039 0.000 0.977 161 E CA 0.604 57.037 56.400 0.054 0.000 0.820 161 E CB -0.283 29.443 29.700 0.045 0.000 0.770 161 E HN 0.203 nan 8.360 nan 0.000 0.462 162 V N 2.523 122.437 119.914 0.001 0.000 2.572 162 V HA -0.099 4.021 4.120 -0.000 0.000 0.291 162 V C 1.159 177.213 176.094 -0.066 0.000 1.039 162 V CA 0.095 62.335 62.300 -0.100 0.000 1.055 162 V CB 0.484 32.090 31.823 -0.361 0.000 0.969 162 V HN 0.170 nan 8.190 nan 0.000 0.482 163 Y N 5.416 125.655 120.300 -0.102 0.000 2.165 163 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 163 Y C 2.050 177.964 175.900 0.024 0.000 1.155 163 Y CA 2.493 60.573 58.100 -0.033 0.000 1.164 163 Y CB -0.045 38.400 38.460 -0.026 0.000 0.978 163 Y HN 0.715 nan 8.280 nan 0.000 0.513 164 I N -2.810 117.746 120.570 -0.023 0.000 2.614 164 I HA -0.215 3.955 4.170 -0.000 0.000 0.258 164 I C 1.744 177.926 176.117 0.108 0.000 1.189 164 I CA 1.722 63.042 61.300 0.033 0.000 1.462 164 I CB -0.728 37.243 38.000 -0.049 0.000 1.092 164 I HN 0.242 nan 8.210 nan 0.000 0.442 165 H N 1.425 120.477 119.070 -0.031 0.000 2.329 165 H HA -0.036 4.520 4.556 -0.000 0.000 0.306 165 H C 2.719 177.967 175.328 -0.132 0.000 1.062 165 H CA 1.144 57.141 56.048 -0.084 0.000 1.364 165 H CB -0.017 29.681 29.762 -0.106 0.000 1.409 165 H HN 0.449 nan 8.280 nan 0.000 0.519 166 S N 0.920 116.601 115.700 -0.031 0.000 2.382 166 S HA -0.201 4.269 4.470 -0.000 0.000 0.228 166 S C 2.058 176.518 174.600 -0.234 0.000 1.027 166 S CA 1.637 59.766 58.200 -0.119 0.000 0.991 166 S CB -0.059 63.099 63.200 -0.071 0.000 0.823 166 S HN 0.299 nan 8.310 nan 0.000 0.469 167 E N 0.792 120.750 120.200 -0.403 0.000 2.152 167 E HA -0.030 4.320 4.350 -0.000 0.000 0.192 167 E C 1.648 177.904 176.600 -0.573 0.000 0.983 167 E CA 0.909 56.977 56.400 -0.553 0.000 0.818 167 E CB -0.603 28.571 29.700 -0.876 0.000 0.758 167 E HN 0.763 nan 8.360 nan 0.000 0.467 168 W N 0.467 121.309 121.300 -0.764 0.000 2.388 168 W HA -0.149 4.511 4.660 -0.001 0.000 0.294 168 W C 1.476 177.906 176.519 -0.149 0.000 1.212 168 W CA 1.056 58.047 57.345 -0.590 0.000 1.271 168 W CB -0.011 29.280 29.460 -0.281 0.000 1.126 168 W HN 0.097 nan 8.180 nan 0.000 0.535 169 I N 0.816 121.296 120.570 -0.150 0.000 2.202 169 I HA -0.353 3.817 4.170 -0.000 0.000 0.242 169 I C 2.172 178.088 176.117 -0.335 0.000 1.091 169 I CA 1.184 62.337 61.300 -0.244 0.000 1.368 169 I CB -0.923 36.877 38.000 -0.333 0.000 1.058 169 I HN -0.097 nan 8.210 nan 0.000 0.410 170 N N 1.001 119.523 118.700 -0.298 0.000 2.272 170 N HA -0.118 4.622 4.740 -0.000 0.000 0.185 170 N C 1.845 177.141 175.510 -0.356 0.000 1.014 170 N CA 1.191 54.090 53.050 -0.253 0.000 0.870 170 N CB -0.255 38.125 38.487 -0.178 0.000 0.975 170 N HN 0.349 nan 8.380 nan 0.000 0.433 171 L N -0.304 120.573 121.223 -0.576 0.000 2.465 171 L HA -0.095 4.244 4.340 -0.000 0.000 0.224 171 L C 0.267 176.284 176.870 -1.422 0.000 1.145 171 L CA 0.924 55.278 54.840 -0.809 0.000 0.834 171 L CB -0.191 41.267 42.059 -1.002 0.000 0.944 171 L HN 0.213 nan 8.230 nan 0.000 0.451 172 H N -1.489 117.014 119.070 -0.944 0.000 2.549 172 H HA 0.383 4.939 4.556 -0.000 0.000 0.253 172 H C -0.168 174.795 175.328 -0.609 0.000 1.170 172 H CA -0.250 54.998 56.048 -1.334 0.000 0.943 172 H CB 0.468 29.514 29.762 -1.193 0.000 1.849 172 H HN 0.034 nan 8.280 nan 0.000 0.603 173 R N 0.358 120.704 120.500 -0.256 0.000 2.643 173 R HA 0.545 4.885 4.340 -0.000 0.000 0.269 173 R C -1.001 175.351 176.300 0.088 0.000 1.037 173 R CA -0.141 55.960 56.100 0.001 0.000 0.894 173 R CB 1.614 31.888 30.300 -0.043 0.000 1.238 173 R HN 0.456 nan 8.270 nan 0.000 0.459 174 G N 2.964 111.846 108.800 0.136 0.000 2.603 174 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.686 174 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.686 174 G C -2.412 172.582 174.900 0.157 0.000 1.286 174 G CA -0.616 44.560 45.100 0.126 0.000 0.871 174 G HN 0.441 nan 8.290 nan 0.000 0.568 175 P HA -0.017 nan 4.420 nan 0.000 0.215 175 P C 1.783 179.165 177.300 0.137 0.000 1.153 175 P CA 1.622 64.792 63.100 0.118 0.000 0.853 175 P CB -0.014 31.745 31.700 0.099 0.000 0.788 176 F N -0.671 119.287 119.950 0.014 0.000 2.075 176 F HA -0.175 4.351 4.527 -0.001 0.000 0.297 176 F C 2.140 177.955 175.800 0.026 0.000 1.113 176 F CA 1.337 59.314 58.000 -0.037 0.000 1.218 176 F CB -0.974 37.940 39.000 -0.143 0.000 0.984 176 F HN -0.215 nan 8.300 nan 0.000 0.472 177 F N 0.847 120.751 119.950 -0.078 0.000 2.186 177 F HA -0.034 4.493 4.527 -0.001 0.000 0.299 177 F C 2.333 178.138 175.800 0.008 0.000 1.090 177 F CA 1.271 59.218 58.000 -0.089 0.000 1.307 177 F CB -1.005 37.997 39.000 0.003 0.000 1.019 177 F HN 0.042 nan 8.300 nan 0.000 0.489 178 A N -0.050 122.804 122.820 0.056 0.000 1.902 178 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 178 A C 2.137 179.678 177.584 -0.071 0.000 1.181 178 A CA 1.914 53.952 52.037 0.001 0.000 0.623 178 A CB -0.834 18.218 19.000 0.086 0.000 0.818 178 A HN 0.522 nan 8.150 nan 0.000 0.443 179 E N -1.199 118.959 120.200 -0.070 0.000 2.106 179 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 179 E C 1.837 178.379 176.600 -0.097 0.000 0.984 179 E CA 0.943 57.300 56.400 -0.072 0.000 0.806 179 E CB -0.284 29.380 29.700 -0.059 0.000 0.750 179 E HN 0.885 nan 8.360 nan 0.000 0.458 180 W N 1.340 122.377 121.300 -0.439 0.000 2.355 180 W HA -0.224 4.436 4.660 -0.000 0.000 0.309 180 W C 1.698 178.033 176.519 -0.307 0.000 1.206 180 W CA 1.085 58.161 57.345 -0.449 0.000 1.284 180 W CB -0.221 28.833 29.460 -0.677 0.000 1.145 180 W HN -0.106 nan 8.180 nan 0.000 0.502 181 V N 1.412 120.976 119.914 -0.583 0.000 2.343 181 V HA -0.346 3.774 4.120 -0.000 0.000 0.247 181 V C 2.469 178.287 176.094 -0.461 0.000 1.051 181 V CA 2.543 64.447 62.300 -0.660 0.000 1.036 181 V CB -1.181 30.334 31.823 -0.514 0.000 0.654 181 V HN 0.195 nan 8.190 nan 0.000 0.451 182 Q N -0.374 119.280 119.800 -0.243 0.000 2.170 182 Q HA -0.204 4.136 4.340 -0.000 0.000 0.203 182 Q C 1.881 177.783 176.000 -0.164 0.000 0.976 182 Q CA 1.931 57.649 55.803 -0.141 0.000 0.858 182 Q CB -0.583 28.137 28.738 -0.030 0.000 0.907 182 Q HN 0.654 nan 8.270 nan 0.000 0.433 183 F N -0.125 119.640 119.950 -0.309 0.000 2.095 183 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 183 F C 1.429 176.997 175.800 -0.387 0.000 1.104 183 F CA 1.470 59.288 58.000 -0.304 0.000 1.232 183 F CB -0.276 38.547 39.000 -0.294 0.000 0.987 183 F HN 0.110 nan 8.300 nan 0.000 0.475 184 L N -0.439 120.329 121.223 -0.757 0.000 2.046 184 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 184 L C 2.439 178.971 176.870 -0.563 0.000 1.077 184 L CA 1.094 55.453 54.840 -0.803 0.000 0.747 184 L CB -0.937 40.666 42.059 -0.759 0.000 0.896 184 L HN 0.058 nan 8.230 nan 0.000 0.432 185 V N -0.140 119.497 119.914 -0.460 0.000 2.295 185 V HA -0.297 3.822 4.120 -0.000 0.000 0.246 185 V C 2.125 178.055 176.094 -0.274 0.000 1.049 185 V CA 1.958 64.062 62.300 -0.327 0.000 1.024 185 V CB -0.535 31.123 31.823 -0.276 0.000 0.648 185 V HN 0.433 nan 8.190 nan 0.000 0.447 186 D N -0.424 119.810 120.400 -0.277 0.000 2.144 186 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 186 D C 2.292 178.433 176.300 -0.266 0.000 0.984 186 D CA 0.991 54.861 54.000 -0.217 0.000 0.834 186 D CB -0.186 40.516 40.800 -0.162 0.000 0.955 186 D HN 0.412 nan 8.370 nan 0.000 0.465 187 E N 0.208 120.150 120.200 -0.429 0.000 2.072 187 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 187 E C 2.175 178.567 176.600 -0.345 0.000 0.985 187 E CA 0.206 56.365 56.400 -0.400 0.000 0.801 187 E CB -0.323 29.024 29.700 -0.589 0.000 0.750 187 E HN 0.210 nan 8.360 nan 0.000 0.452 188 L N 2.043 123.054 121.223 -0.353 0.000 2.083 188 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 188 L C 1.580 178.324 176.870 -0.210 0.000 1.083 188 L CA 1.562 56.231 54.840 -0.284 0.000 0.752 188 L CB -0.655 41.269 42.059 -0.224 0.000 0.899 188 L HN -0.016 nan 8.230 nan 0.000 0.433 189 N N -0.141 118.446 118.700 -0.189 0.000 2.120 189 N HA -0.208 4.531 4.740 -0.000 0.000 0.188 189 N C 1.995 177.434 175.510 -0.119 0.000 1.024 189 N CA 1.375 54.338 53.050 -0.145 0.000 0.852 189 N CB -0.317 38.095 38.487 -0.124 0.000 1.003 189 N HN 0.416 nan 8.380 nan 0.000 0.424 190 R N 1.061 121.489 120.500 -0.120 0.000 2.073 190 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 190 R C 1.997 178.258 176.300 -0.064 0.000 1.134 190 R CA 1.655 57.709 56.100 -0.077 0.000 0.952 190 R CB -0.101 30.163 30.300 -0.060 0.000 0.850 190 R HN 0.202 nan 8.270 nan 0.000 0.433 191 V N -2.408 117.453 119.914 -0.089 0.000 2.951 191 V HA 0.224 4.344 4.120 -0.000 0.000 0.255 191 V C 1.866 177.913 176.094 -0.079 0.000 1.088 191 V CA 1.467 63.730 62.300 -0.061 0.000 1.109 191 V CB -0.187 31.604 31.823 -0.054 0.000 0.724 191 V HN 0.374 nan 8.190 nan 0.000 0.471 192 G N 1.348 110.080 108.800 -0.113 0.000 2.623 192 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.214 192 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.214 192 G C 0.877 175.723 174.900 -0.090 0.000 1.138 192 G CA 0.479 45.511 45.100 -0.114 0.000 0.794 192 G HN 0.803 nan 8.290 nan 0.000 0.535 196 E N -0.348 119.837 120.200 -0.025 0.000 2.318 196 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 196 E C -0.258 176.326 176.600 -0.027 0.000 0.998 196 E CA 0.291 56.675 56.400 -0.027 0.000 0.859 196 E CB 0.470 30.158 29.700 -0.019 0.000 0.812 196 E HN 0.286 nan 8.360 nan 0.000 0.492 197 D N 0.661 121.049 120.400 -0.020 0.000 2.303 197 D HA 0.188 4.827 4.640 -0.000 0.000 0.236 197 D C 0.073 176.359 176.300 -0.024 0.000 1.068 197 D CA -0.544 53.446 54.000 -0.017 0.000 0.830 197 D CB 1.457 42.255 40.800 -0.003 0.000 1.109 197 D HN 0.079 nan 8.370 nan 0.000 0.496 198 L N 2.963 124.164 121.223 -0.036 0.000 2.728 198 L HA 0.112 4.452 4.340 -0.000 0.000 0.238 198 L C 1.813 178.666 176.870 -0.029 0.000 1.143 198 L CA -0.048 54.760 54.840 -0.054 0.000 0.937 198 L CB 0.147 42.153 42.059 -0.089 0.000 1.225 198 L HN 0.393 nan 8.230 nan 0.000 0.507 199 T N -0.078 114.474 114.554 -0.003 0.000 2.684 199 T HA -0.189 4.160 4.350 -0.000 0.000 0.267 199 T C 1.665 176.393 174.700 0.047 0.000 1.036 199 T CA 1.642 63.753 62.100 0.018 0.000 1.148 199 T CB 0.029 68.910 68.868 0.022 0.000 0.863 199 T HN 0.272 nan 8.240 nan 0.000 0.436 200 E N 0.973 121.215 120.200 0.069 0.000 2.051 200 E HA 0.008 4.357 4.350 -0.000 0.000 0.192 200 E C 2.191 178.880 176.600 0.148 0.000 0.991 200 E CA 0.696 57.177 56.400 0.135 0.000 0.799 200 E CB -0.550 29.267 29.700 0.194 0.000 0.748 200 E HN 0.400 nan 8.360 nan 0.000 0.449 201 L N 0.286 121.523 121.223 0.022 0.000 2.046 201 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 201 L C 2.551 179.464 176.870 0.071 0.000 1.077 201 L CA 1.265 56.057 54.840 -0.081 0.000 0.747 201 L CB -0.318 41.629 42.059 -0.186 0.000 0.896 201 L HN 0.163 nan 8.230 nan 0.000 0.432 202 Q N 0.078 119.909 119.800 0.051 0.000 2.124 202 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 202 Q C 2.182 178.290 176.000 0.179 0.000 0.977 202 Q CA 1.633 57.490 55.803 0.089 0.000 0.850 202 Q CB -0.048 28.695 28.738 0.010 0.000 0.901 202 Q HN 0.449 nan 8.270 nan 0.000 0.429 203 Q N -0.468 119.416 119.800 0.141 0.000 2.084 203 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 203 Q C 2.157 178.258 176.000 0.169 0.000 0.978 203 Q CA 1.581 57.468 55.803 0.141 0.000 0.844 203 Q CB -0.232 28.573 28.738 0.112 0.000 0.898 203 Q HN 0.318 nan 8.270 nan 0.000 0.426 204 R N 0.158 120.774 120.500 0.195 0.000 2.073 204 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 204 R C 2.105 178.534 176.300 0.216 0.000 1.134 204 R CA 1.445 57.665 56.100 0.201 0.000 0.952 204 R CB -0.403 30.047 30.300 0.249 0.000 0.850 204 R HN 0.470 nan 8.270 nan 0.000 0.433 205 W N 2.072 123.419 121.300 0.078 0.000 2.333 205 W HA -0.223 4.437 4.660 -0.000 0.000 0.316 205 W C 1.254 177.846 176.519 0.121 0.000 1.215 205 W CA 1.773 59.176 57.345 0.096 0.000 1.278 205 W CB -0.704 28.794 29.460 0.062 0.000 1.154 205 W HN 0.191 nan 8.180 nan 0.000 0.486 206 N N 0.680 119.631 118.700 0.418 0.000 2.120 206 N HA -0.231 4.508 4.740 -0.000 0.000 0.188 206 N C 1.618 177.208 175.510 0.133 0.000 1.024 206 N CA 2.086 55.316 53.050 0.301 0.000 0.852 206 N CB -0.958 37.681 38.487 0.253 0.000 1.003 206 N HN 0.282 nan 8.380 nan 0.000 0.424 207 Q N 0.855 120.712 119.800 0.096 0.000 2.079 207 Q HA 0.086 4.425 4.340 -0.000 0.000 0.200 207 Q C 1.845 177.801 176.000 -0.073 0.000 0.974 207 Q CA 1.706 57.521 55.803 0.020 0.000 0.840 207 Q CB -0.444 28.311 28.738 0.028 0.000 0.898 207 Q HN 0.342 nan 8.270 nan 0.000 0.430 208 A N -0.597 122.190 122.820 -0.055 0.000 1.902 208 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 208 A C 2.251 179.772 177.584 -0.106 0.000 1.181 208 A CA 1.589 53.573 52.037 -0.088 0.000 0.623 208 A CB -0.812 18.231 19.000 0.071 0.000 0.818 208 A HN 0.270 nan 8.150 nan 0.000 0.443 209 V N -0.012 119.840 119.914 -0.104 0.000 2.343 209 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 209 V C 3.042 179.137 176.094 0.002 0.000 1.051 209 V CA 1.910 64.190 62.300 -0.033 0.000 1.036 209 V CB -1.341 30.545 31.823 0.106 0.000 0.654 209 V HN 0.610 nan 8.190 nan 0.000 0.451 210 A N -0.194 122.627 122.820 0.001 0.000 1.940 210 A HA -0.163 4.156 4.320 -0.000 0.000 0.219 210 A C 2.214 179.756 177.584 -0.069 0.000 1.176 210 A CA 1.855 53.894 52.037 0.004 0.000 0.631 210 A CB -0.520 18.488 19.000 0.014 0.000 0.814 210 A HN 0.525 nan 8.150 nan 0.000 0.446 211 L N -0.767 120.312 121.223 -0.241 0.000 2.156 211 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 211 L C 2.526 179.296 176.870 -0.168 0.000 1.095 211 L CA 0.802 55.394 54.840 -0.415 0.000 0.770 211 L CB -0.483 40.868 42.059 -1.180 0.000 0.914 211 L HN 0.344 nan 8.230 nan 0.000 0.439 212 E N 0.256 120.431 120.200 -0.042 0.000 2.077 212 E HA -0.239 4.110 4.350 -0.000 0.000 0.193 212 E C 2.127 178.684 176.600 -0.073 0.000 0.989 212 E CA 1.159 57.590 56.400 0.051 0.000 0.800 212 E CB -0.291 29.417 29.700 0.013 0.000 0.746 212 E HN 0.298 nan 8.360 nan 0.000 0.452 213 L N 1.051 122.286 121.223 0.019 0.000 2.017 213 L HA -0.065 4.274 4.340 -0.000 0.000 0.208 213 L C 2.242 179.175 176.870 0.106 0.000 1.073 213 L CA 2.243 57.153 54.840 0.118 0.000 0.745 213 L CB -0.824 41.327 42.059 0.153 0.000 0.894 213 L HN 0.028 nan 8.230 nan 0.000 0.432 214 A N -1.217 121.648 122.820 0.075 0.000 1.972 214 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 214 A C 2.281 179.887 177.584 0.036 0.000 1.169 214 A CA 1.703 53.785 52.037 0.077 0.000 0.635 214 A CB -1.220 17.815 19.000 0.057 0.000 0.810 214 A HN 0.553 nan 8.150 nan 0.000 0.446 215 F N -0.875 119.000 119.950 -0.124 0.000 2.216 215 F HA -0.146 4.381 4.527 -0.000 0.000 0.300 215 F C 1.690 177.371 175.800 -0.199 0.000 1.085 215 F CA 1.424 59.315 58.000 -0.183 0.000 1.326 215 F CB -0.141 38.729 39.000 -0.216 0.000 1.027 215 F HN 0.256 nan 8.300 nan 0.000 0.497 216 F N 0.344 120.256 119.950 -0.062 0.000 2.451 216 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 216 F C 2.107 177.768 175.800 -0.232 0.000 1.101 216 F CA 0.910 58.659 58.000 -0.418 0.000 1.436 216 F CB -0.819 37.543 39.000 -1.064 0.000 1.074 216 F HN -0.020 nan 8.300 nan 0.000 0.553 217 D N -0.171 120.299 120.400 0.117 0.000 2.317 217 D HA -0.029 4.611 4.640 -0.000 0.000 0.211 217 D C 2.500 178.894 176.300 0.158 0.000 0.966 217 D CA 0.511 54.689 54.000 0.297 0.000 0.876 217 D CB -0.087 40.861 40.800 0.246 0.000 0.927 217 D HN 0.259 nan 8.370 nan 0.000 0.519 218 I N 1.074 121.572 120.570 -0.120 0.000 2.151 218 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 218 I C 2.442 178.500 176.117 -0.098 0.000 1.080 218 I CA 1.554 62.648 61.300 -0.342 0.000 1.339 218 I CB -0.341 37.217 38.000 -0.737 0.000 1.039 218 I HN 0.038 nan 8.210 nan 0.000 0.409 219 G N -0.684 108.080 108.800 -0.060 0.000 2.534 219 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.217 219 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.217 219 G C 0.451 175.218 174.900 -0.221 0.000 1.128 219 G CA 0.234 45.257 45.100 -0.130 0.000 0.784 219 G HN 0.200 nan 8.290 nan 0.000 0.542 220 Y N 0.000 120.369 120.300 0.115 0.000 2.660 220 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 220 Y CA 0.000 58.162 58.100 0.104 0.000 1.940 220 Y CB 0.000 38.535 38.460 0.126 0.000 1.050 220 Y HN 0.000 nan 8.280 nan 0.000 0.758