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 2iy4_1_X DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIHWYMRG HNFFTLHEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYQQG IELTDKEGDN VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.112 176.094 0.029 0.000 1.182 7 V CA 0.000 62.321 62.300 0.035 0.000 1.235 7 V CB 0.000 31.842 31.823 0.032 0.000 1.184 8 D N 2.896 123.324 120.400 0.046 0.000 2.744 8 D HA 0.464 5.104 4.640 -0.000 0.000 0.304 8 D C 0.691 177.033 176.300 0.070 0.000 1.179 8 D CA 0.409 54.430 54.000 0.036 0.000 1.024 8 D CB 1.331 42.145 40.800 0.023 0.000 1.453 8 D HN 0.302 nan 8.370 nan 0.000 0.529 9 T N -0.334 114.250 114.554 0.049 0.000 2.746 9 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 9 T C 1.496 176.262 174.700 0.109 0.000 1.039 9 T CA 1.534 63.682 62.100 0.079 0.000 1.142 9 T CB -0.237 68.647 68.868 0.028 0.000 0.866 9 T HN 0.351 nan 8.240 nan 0.000 0.444 10 K N 0.968 121.400 120.400 0.053 0.000 2.032 10 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 10 K C 2.431 179.040 176.600 0.016 0.000 1.048 10 K CA 1.581 57.879 56.287 0.019 0.000 0.927 10 K CB -0.178 32.317 32.500 -0.008 0.000 0.712 10 K HN 0.467 nan 8.250 nan 0.000 0.441 11 E N -0.042 120.189 120.200 0.051 0.000 2.107 11 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 11 E C 1.809 178.484 176.600 0.125 0.000 0.982 11 E CA 0.762 57.203 56.400 0.068 0.000 0.809 11 E CB -0.128 29.622 29.700 0.083 0.000 0.756 11 E HN 0.216 nan 8.360 nan 0.000 0.459 12 F N 1.150 121.120 119.950 0.035 0.000 2.102 12 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 12 F C 1.878 177.732 175.800 0.090 0.000 1.105 12 F CA 1.016 59.050 58.000 0.057 0.000 1.239 12 F CB -0.113 38.897 39.000 0.017 0.000 0.991 12 F HN -0.028 nan 8.300 nan 0.000 0.474 13 L N 0.928 122.181 121.223 0.050 0.000 2.046 13 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 13 L C 2.234 179.051 176.870 -0.087 0.000 1.077 13 L CA 1.632 56.448 54.840 -0.040 0.000 0.747 13 L CB -1.562 40.523 42.059 0.045 0.000 0.896 13 L HN 0.199 nan 8.230 nan 0.000 0.432 14 N N -1.500 117.149 118.700 -0.084 0.000 2.188 14 N HA -0.220 4.519 4.740 -0.000 0.000 0.184 14 N C 2.002 177.580 175.510 0.114 0.000 1.018 14 N CA 0.955 53.913 53.050 -0.154 0.000 0.858 14 N CB -0.197 37.965 38.487 -0.541 0.000 0.989 14 N HN 0.472 nan 8.380 nan 0.000 0.426 15 H N 0.164 119.252 119.070 0.029 0.000 2.421 15 H HA -0.049 4.507 4.556 -0.000 0.000 0.298 15 H C 1.007 176.305 175.328 -0.050 0.000 1.087 15 H CA 1.207 57.288 56.048 0.054 0.000 1.330 15 H CB 0.553 30.282 29.762 -0.055 0.000 1.388 15 H HN 0.254 nan 8.280 nan 0.000 0.526 16 Q N 0.174 119.879 119.800 -0.159 0.000 2.187 16 Q HA -0.036 4.303 4.340 -0.000 0.000 0.199 16 Q C 2.732 178.679 176.000 -0.089 0.000 0.957 16 Q CA 0.505 56.218 55.803 -0.150 0.000 0.857 16 Q CB -0.362 28.258 28.738 -0.196 0.000 0.929 16 Q HN 0.335 nan 8.270 nan 0.000 0.453 17 V N 1.583 121.469 119.914 -0.048 0.000 2.332 17 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 17 V C 2.359 178.344 176.094 -0.182 0.000 1.055 17 V CA 1.999 64.268 62.300 -0.053 0.000 1.038 17 V CB -1.079 30.783 31.823 0.065 0.000 0.651 17 V HN 0.334 nan 8.190 nan 0.000 0.450 18 A N 0.088 122.893 122.820 -0.026 0.000 1.854 18 A HA -0.195 4.124 4.320 -0.000 0.000 0.214 18 A C 2.085 179.538 177.584 -0.217 0.000 1.192 18 A CA 1.779 53.767 52.037 -0.081 0.000 0.611 18 A CB -0.745 18.306 19.000 0.085 0.000 0.832 18 A HN 0.548 nan 8.150 nan 0.000 0.442 19 N N 0.026 118.580 118.700 -0.242 0.000 2.069 19 N HA -0.169 4.571 4.740 -0.000 0.000 0.196 19 N C 1.426 176.854 175.510 -0.137 0.000 1.024 19 N CA 1.488 54.414 53.050 -0.207 0.000 0.869 19 N CB -0.477 37.888 38.487 -0.204 0.000 1.035 19 N HN 0.293 nan 8.380 nan 0.000 0.434 20 L N 1.487 122.633 121.223 -0.127 0.000 2.156 20 L HA 0.034 4.374 4.340 -0.000 0.000 0.208 20 L C 1.815 178.596 176.870 -0.148 0.000 1.095 20 L CA 1.159 55.966 54.840 -0.056 0.000 0.770 20 L CB -1.139 40.899 42.059 -0.036 0.000 0.914 20 L HN 0.228 nan 8.230 nan 0.000 0.439 21 N N -0.573 117.933 118.700 -0.322 0.000 2.244 21 N HA -0.113 4.626 4.740 -0.000 0.000 0.183 21 N C 1.831 177.234 175.510 -0.179 0.000 1.016 21 N CA 1.151 53.968 53.050 -0.388 0.000 0.866 21 N CB 0.237 38.144 38.487 -0.967 0.000 0.980 21 N HN 0.177 nan 8.380 nan 0.000 0.430 22 V N 0.940 120.782 119.914 -0.121 0.000 2.453 22 V HA -0.157 3.962 4.120 -0.000 0.000 0.247 22 V C 2.017 178.121 176.094 0.017 0.000 1.048 22 V CA 1.004 63.289 62.300 -0.025 0.000 1.049 22 V CB -0.617 31.193 31.823 -0.022 0.000 0.672 22 V HN 0.143 nan 8.190 nan 0.000 0.457 23 F N 2.358 122.184 119.950 -0.208 0.000 2.134 23 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 23 F C 2.621 178.264 175.800 -0.261 0.000 1.097 23 F CA 2.085 59.927 58.000 -0.263 0.000 1.264 23 F CB -0.915 37.873 39.000 -0.354 0.000 1.001 23 F HN 0.344 nan 8.300 nan 0.000 0.479 24 T N -2.400 111.971 114.554 -0.305 0.000 2.857 24 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 24 T C 2.170 176.743 174.700 -0.211 0.000 1.048 24 T CA 1.312 63.157 62.100 -0.426 0.000 1.139 24 T CB -1.187 67.361 68.868 -0.532 0.000 0.874 24 T HN 0.104 nan 8.240 nan 0.000 0.455 25 V N 1.848 121.705 119.914 -0.094 0.000 2.343 25 V HA -0.133 3.987 4.120 -0.000 0.000 0.247 25 V C 2.830 178.876 176.094 -0.079 0.000 1.051 25 V CA 1.859 64.148 62.300 -0.018 0.000 1.036 25 V CB -0.669 31.192 31.823 0.064 0.000 0.654 25 V HN 0.518 nan 8.190 nan 0.000 0.451 26 K N 0.039 120.385 120.400 -0.089 0.000 2.026 26 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 26 K C 2.119 178.604 176.600 -0.192 0.000 1.048 26 K CA 1.784 58.025 56.287 -0.077 0.000 0.929 26 K CB -0.262 32.240 32.500 0.003 0.000 0.713 26 K HN 0.414 nan 8.250 nan 0.000 0.439 27 I N 0.623 120.969 120.570 -0.375 0.000 2.208 27 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 27 I C 2.373 178.261 176.117 -0.381 0.000 1.097 27 I CA 1.244 62.276 61.300 -0.446 0.000 1.363 27 I CB -0.435 37.194 38.000 -0.619 0.000 1.051 27 I HN 0.299 nan 8.210 nan 0.000 0.413 28 H N 0.373 119.115 119.070 -0.547 0.000 2.353 28 H HA -0.217 4.339 4.556 -0.000 0.000 0.300 28 H C 2.142 176.871 175.328 -0.997 0.000 1.090 28 H CA 1.677 57.094 56.048 -1.051 0.000 1.327 28 H CB -0.383 28.582 29.762 -1.329 0.000 1.383 28 H HN 0.434 nan 8.280 nan 0.000 0.508 29 Q N 0.357 119.971 119.800 -0.310 0.000 2.030 29 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 29 Q C 2.364 178.416 176.000 0.087 0.000 0.986 29 Q CA 1.919 57.765 55.803 0.071 0.000 0.843 29 Q CB -0.153 28.679 28.738 0.156 0.000 0.904 29 Q HN 0.427 nan 8.270 nan 0.000 0.420 30 I N -0.044 120.516 120.570 -0.017 0.000 2.163 30 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 30 I C 2.489 178.603 176.117 -0.004 0.000 1.085 30 I CA 1.683 62.979 61.300 -0.007 0.000 1.347 30 I CB -0.578 37.379 38.000 -0.072 0.000 1.044 30 I HN 0.426 nan 8.210 nan 0.000 0.408 31 H N 0.401 119.345 119.070 -0.210 0.000 2.319 31 H HA -0.249 4.307 4.556 -0.000 0.000 0.297 31 H C 1.968 177.324 175.328 0.047 0.000 1.097 31 H CA 2.300 58.220 56.048 -0.214 0.000 1.285 31 H CB -0.092 29.399 29.762 -0.452 0.000 1.368 31 H HN 0.282 nan 8.280 nan 0.000 0.495 32 W N -0.433 120.838 121.300 -0.048 0.000 2.407 32 W HA -0.082 4.578 4.660 -0.000 0.000 0.305 32 W C 1.757 178.065 176.519 -0.353 0.000 1.196 32 W CA 0.844 58.036 57.345 -0.255 0.000 1.311 32 W CB -1.213 28.007 29.460 -0.400 0.000 1.135 32 W HN 0.311 nan 8.180 nan 0.000 0.514 33 Y N 0.127 120.429 120.300 0.003 0.000 2.500 33 Y HA 0.096 4.646 4.550 -0.000 0.000 0.270 33 Y C 1.536 177.345 175.900 -0.151 0.000 1.134 33 Y CA -0.066 57.870 58.100 -0.274 0.000 1.293 33 Y CB -0.746 37.119 38.460 -0.992 0.000 1.063 33 Y HN -0.222 nan 8.280 nan 0.000 0.534 34 M N 0.627 120.299 119.600 0.119 0.000 2.251 34 M HA 0.219 4.698 4.480 -0.000 0.000 0.343 34 M C -0.431 176.005 176.300 0.227 0.000 1.245 34 M CA 1.024 56.425 55.300 0.168 0.000 1.061 34 M CB 0.655 33.337 32.600 0.137 0.000 1.723 34 M HN 0.008 nan 8.290 nan 0.000 0.449 35 R N 1.899 122.506 120.500 0.179 0.000 2.867 35 R HA 0.930 5.270 4.340 -0.000 0.000 0.268 35 R C -0.447 175.943 176.300 0.150 0.000 1.014 35 R CA -0.371 55.800 56.100 0.119 0.000 0.946 35 R CB 2.439 32.779 30.300 0.067 0.000 1.208 35 R HN 1.105 nan 8.270 nan 0.000 0.477 36 G N -0.357 108.521 108.800 0.130 0.000 2.371 36 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.663 36 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.663 36 G C -0.082 174.982 174.900 0.273 0.000 1.311 36 G CA -0.751 44.457 45.100 0.181 0.000 0.985 36 G HN 0.803 nan 8.290 nan 0.000 0.566 37 H N -0.079 119.061 119.070 0.116 0.000 2.457 37 H HA -0.044 4.512 4.556 -0.000 0.000 0.294 37 H C 2.099 177.536 175.328 0.182 0.000 1.064 37 H CA 1.406 57.534 56.048 0.133 0.000 1.330 37 H CB 0.315 30.142 29.762 0.109 0.000 1.395 37 H HN 0.412 nan 8.280 nan 0.000 0.541 38 N N 0.379 119.270 118.700 0.318 0.000 2.314 38 N HA -0.024 4.716 4.740 -0.000 0.000 0.200 38 N C 1.019 176.637 175.510 0.180 0.000 1.135 38 N CA -0.247 52.966 53.050 0.270 0.000 0.835 38 N CB 0.040 38.744 38.487 0.362 0.000 0.989 38 N HN 0.206 nan 8.380 nan 0.000 0.478 39 F N 0.989 120.935 119.950 -0.006 0.000 2.043 39 F HA -0.297 4.230 4.527 -0.000 0.000 0.297 39 F C 1.363 177.062 175.800 -0.169 0.000 1.118 39 F CA 1.771 59.660 58.000 -0.185 0.000 1.202 39 F CB -0.234 38.495 39.000 -0.452 0.000 0.965 39 F HN -0.003 nan 8.300 nan 0.000 0.482 40 F N -0.142 119.868 119.950 0.100 0.000 2.171 40 F HA -0.146 4.381 4.527 -0.000 0.000 0.300 40 F C 2.879 178.650 175.800 -0.048 0.000 1.090 40 F CA 1.766 59.770 58.000 0.006 0.000 1.293 40 F CB -1.489 37.582 39.000 0.118 0.000 1.013 40 F HN 0.091 nan 8.300 nan 0.000 0.486 41 T N -0.453 114.189 114.554 0.147 0.000 2.770 41 T HA -0.088 4.262 4.350 -0.000 0.000 0.263 41 T C 2.007 176.694 174.700 -0.022 0.000 1.039 41 T CA 0.983 63.123 62.100 0.067 0.000 1.142 41 T CB -0.297 68.616 68.868 0.075 0.000 0.868 41 T HN -0.020 nan 8.240 nan 0.000 0.435 42 L N 0.911 122.091 121.223 -0.071 0.000 2.201 42 L HA 0.097 4.437 4.340 -0.000 0.000 0.212 42 L C 2.261 179.050 176.870 -0.136 0.000 1.105 42 L CA 1.673 56.442 54.840 -0.118 0.000 0.775 42 L CB -1.477 40.495 42.059 -0.145 0.000 0.913 42 L HN 0.509 nan 8.230 nan 0.000 0.440 43 H N -0.217 118.613 119.070 -0.400 0.000 2.353 43 H HA -0.183 4.373 4.556 -0.000 0.000 0.300 43 H C 2.288 177.563 175.328 -0.088 0.000 1.090 43 H CA 2.208 57.977 56.048 -0.464 0.000 1.327 43 H CB 0.273 29.408 29.762 -1.045 0.000 1.383 43 H HN 0.441 nan 8.280 nan 0.000 0.508 44 E N -0.355 119.809 120.200 -0.061 0.000 2.107 44 E HA -0.167 4.182 4.350 -0.000 0.000 0.191 44 E C 2.050 178.622 176.600 -0.048 0.000 0.982 44 E CA 0.767 57.148 56.400 -0.032 0.000 0.809 44 E CB 0.052 29.774 29.700 0.037 0.000 0.756 44 E HN 0.203 nan 8.360 nan 0.000 0.459 45 K N 0.226 120.602 120.400 -0.040 0.000 2.103 45 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 45 K C 1.962 178.546 176.600 -0.026 0.000 1.048 45 K CA 1.386 57.662 56.287 -0.018 0.000 0.930 45 K CB -0.049 32.443 32.500 -0.012 0.000 0.716 45 K HN 0.127 nan 8.250 nan 0.000 0.444 46 M N 1.070 120.627 119.600 -0.072 0.000 2.159 46 M HA -0.139 4.341 4.480 -0.000 0.000 0.263 46 M C 1.283 177.450 176.300 -0.223 0.000 1.063 46 M CA 1.529 56.740 55.300 -0.149 0.000 1.110 46 M CB -0.949 31.571 32.600 -0.132 0.000 1.374 46 M HN 0.142 nan 8.290 nan 0.000 0.411 47 D N 0.828 121.087 120.400 -0.236 0.000 2.097 47 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 47 D C 1.577 177.822 176.300 -0.092 0.000 0.989 47 D CA 1.188 55.050 54.000 -0.231 0.000 0.827 47 D CB -0.261 40.425 40.800 -0.190 0.000 0.966 47 D HN 0.298 nan 8.370 nan 0.000 0.456 48 D N 0.158 120.522 120.400 -0.059 0.000 2.104 48 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 48 D C 2.182 178.465 176.300 -0.027 0.000 0.994 48 D CA 0.476 54.463 54.000 -0.023 0.000 0.830 48 D CB -0.349 40.456 40.800 0.009 0.000 0.959 48 D HN 0.124 nan 8.370 nan 0.000 0.452 49 L N -0.174 121.024 121.223 -0.042 0.000 2.083 49 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 49 L C 2.251 179.085 176.870 -0.059 0.000 1.083 49 L CA 1.179 56.002 54.840 -0.029 0.000 0.752 49 L CB -0.803 41.171 42.059 -0.142 0.000 0.899 49 L HN 0.109 nan 8.230 nan 0.000 0.433 50 Y N -0.569 119.557 120.300 -0.289 0.000 2.181 50 Y HA -0.277 4.272 4.550 -0.000 0.000 0.288 50 Y C 2.619 178.371 175.900 -0.247 0.000 1.146 50 Y CA 1.910 59.781 58.100 -0.382 0.000 1.164 50 Y CB -0.011 38.119 38.460 -0.550 0.000 0.982 50 Y HN 0.153 nan 8.280 nan 0.000 0.515 51 S N -0.132 115.495 115.700 -0.122 0.000 2.345 51 S HA -0.222 4.248 4.470 -0.000 0.000 0.220 51 S C 1.897 176.376 174.600 -0.202 0.000 1.031 51 S CA 1.327 59.443 58.200 -0.141 0.000 0.996 51 S CB -0.448 62.722 63.200 -0.051 0.000 0.882 51 S HN 0.610 nan 8.310 nan 0.000 0.445 52 E N 0.448 120.534 120.200 -0.190 0.000 2.058 52 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 52 E C 1.495 177.821 176.600 -0.457 0.000 0.997 52 E CA 1.331 57.550 56.400 -0.301 0.000 0.801 52 E CB -0.206 29.296 29.700 -0.329 0.000 0.746 52 E HN 0.553 nan 8.360 nan 0.000 0.450 53 F N -0.145 119.638 119.950 -0.280 0.000 2.456 53 F HA 0.146 4.673 4.527 -0.000 0.000 0.298 53 F C 2.235 177.818 175.800 -0.362 0.000 1.104 53 F CA 0.696 58.519 58.000 -0.295 0.000 1.435 53 F CB -0.134 38.710 39.000 -0.260 0.000 1.078 53 F HN 0.150 nan 8.300 nan 0.000 0.546 54 G N -0.470 108.130 108.800 -0.333 0.000 2.402 54 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 54 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 54 G C 1.679 176.439 174.900 -0.233 0.000 1.162 54 G CA 0.482 45.364 45.100 -0.363 0.000 0.777 54 G HN 0.154 nan 8.290 nan 0.000 0.539 55 E N 0.558 120.624 120.200 -0.222 0.000 2.051 55 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 55 E C 2.676 179.163 176.600 -0.190 0.000 0.991 55 E CA 0.914 57.215 56.400 -0.165 0.000 0.799 55 E CB -0.321 29.295 29.700 -0.140 0.000 0.748 55 E HN 0.537 nan 8.360 nan 0.000 0.449 56 Q N -0.228 119.348 119.800 -0.374 0.000 2.096 56 Q HA -0.217 4.123 4.340 -0.000 0.000 0.208 56 Q C 2.234 178.084 176.000 -0.250 0.000 0.993 56 Q CA 1.628 57.045 55.803 -0.642 0.000 0.862 56 Q CB -0.269 27.937 28.738 -0.887 0.000 0.915 56 Q HN 0.282 nan 8.270 nan 0.000 0.416 57 M N 0.873 120.376 119.600 -0.163 0.000 2.065 57 M HA -0.214 4.265 4.480 -0.000 0.000 0.259 57 M C 1.431 177.701 176.300 -0.049 0.000 1.069 57 M CA 1.937 57.181 55.300 -0.094 0.000 1.110 57 M CB -0.577 31.941 32.600 -0.137 0.000 1.328 57 M HN 0.087 nan 8.290 nan 0.000 0.405 58 D N 0.077 120.445 120.400 -0.054 0.000 2.149 58 D HA -0.174 4.466 4.640 -0.000 0.000 0.198 58 D C 1.814 178.130 176.300 0.028 0.000 0.990 58 D CA 1.596 55.588 54.000 -0.013 0.000 0.839 58 D CB 0.001 40.789 40.800 -0.019 0.000 0.948 58 D HN 0.537 nan 8.370 nan 0.000 0.460 59 E N -0.601 119.636 120.200 0.060 0.000 2.072 59 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 59 E C 2.306 178.994 176.600 0.146 0.000 0.985 59 E CA 0.698 57.179 56.400 0.136 0.000 0.801 59 E CB 0.091 29.962 29.700 0.285 0.000 0.750 59 E HN 0.137 nan 8.360 nan 0.000 0.452 60 V N 1.429 121.445 119.914 0.170 0.000 2.332 60 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 60 V C 2.318 178.445 176.094 0.056 0.000 1.055 60 V CA 1.938 64.317 62.300 0.132 0.000 1.038 60 V CB -0.689 31.205 31.823 0.119 0.000 0.651 60 V HN 0.331 nan 8.190 nan 0.000 0.450 61 A N -0.501 122.342 122.820 0.038 0.000 1.877 61 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 61 A C 2.162 179.760 177.584 0.023 0.000 1.186 61 A CA 1.928 53.980 52.037 0.025 0.000 0.620 61 A CB -0.473 18.547 19.000 0.033 0.000 0.822 61 A HN 0.631 nan 8.150 nan 0.000 0.443 62 E N -1.131 119.087 120.200 0.030 0.000 2.152 62 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 62 E C 2.243 178.854 176.600 0.018 0.000 0.983 62 E CA 0.909 57.323 56.400 0.024 0.000 0.818 62 E CB -0.078 29.639 29.700 0.027 0.000 0.758 62 E HN 0.430 nan 8.360 nan 0.000 0.467 63 R N 1.239 121.754 120.500 0.024 0.000 2.081 63 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 63 R C 2.111 178.415 176.300 0.006 0.000 1.131 63 R CA 0.925 57.033 56.100 0.012 0.000 0.960 63 R CB -0.738 29.570 30.300 0.014 0.000 0.856 63 R HN 0.170 nan 8.270 nan 0.000 0.436 64 L N -0.084 121.142 121.223 0.006 0.000 1.989 64 L HA -0.121 4.218 4.340 -0.000 0.000 0.211 64 L C 1.798 178.660 176.870 -0.013 0.000 1.071 64 L CA 1.674 56.509 54.840 -0.009 0.000 0.749 64 L CB -0.917 41.127 42.059 -0.026 0.000 0.890 64 L HN 0.222 nan 8.230 nan 0.000 0.431 65 L N 0.137 121.356 121.223 -0.007 0.000 1.997 65 L HA -0.259 4.081 4.340 -0.000 0.000 0.216 65 L C 2.728 179.596 176.870 -0.004 0.000 1.074 65 L CA 2.297 57.134 54.840 -0.004 0.000 0.763 65 L CB -1.926 40.135 42.059 0.004 0.000 0.890 65 L HN 0.446 nan 8.230 nan 0.000 0.434 66 A N -0.333 122.486 122.820 -0.002 0.000 1.972 66 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 66 A C 1.967 179.548 177.584 -0.006 0.000 1.169 66 A CA 1.643 53.678 52.037 -0.003 0.000 0.635 66 A CB -0.820 18.178 19.000 -0.003 0.000 0.810 66 A HN 0.612 nan 8.150 nan 0.000 0.446 67 I N -4.652 115.914 120.570 -0.007 0.000 3.749 67 I HA 0.472 4.642 4.170 -0.000 0.000 0.314 67 I C 1.071 177.183 176.117 -0.008 0.000 1.267 67 I CA 0.569 61.864 61.300 -0.008 0.000 1.169 67 I CB -0.279 37.717 38.000 -0.007 0.000 1.009 67 I HN 0.324 nan 8.210 nan 0.000 0.444 68 G N 0.933 109.727 108.800 -0.009 0.000 2.131 68 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.223 68 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.223 68 G C 0.401 175.291 174.900 -0.015 0.000 0.990 68 G CA -0.273 44.821 45.100 -0.010 0.000 0.671 68 G HN 0.843 nan 8.290 nan 0.000 0.521 69 G N -0.680 108.107 108.800 -0.022 0.000 2.522 69 G HA2 0.612 4.572 3.960 -0.000 0.000 0.304 69 G HA3 0.612 4.572 3.960 -0.000 0.000 0.304 69 G C -0.129 174.745 174.900 -0.044 0.000 1.210 69 G CA 0.320 45.396 45.100 -0.039 0.000 0.960 69 G HN 0.848 nan 8.290 nan 0.000 0.497 70 S N 2.134 117.791 115.700 -0.072 0.000 2.667 70 S HA 0.441 4.911 4.470 -0.000 0.000 0.304 70 S C -2.485 172.041 174.600 -0.123 0.000 1.135 70 S CA -0.734 57.426 58.200 -0.066 0.000 1.125 70 S CB 1.860 65.033 63.200 -0.045 0.000 0.996 70 S HN 0.545 nan 8.310 nan 0.000 0.474 71 P HA 0.182 nan 4.420 nan 0.000 0.271 71 P C -0.525 176.781 177.300 0.009 0.000 1.216 71 P CA -0.424 62.630 63.100 -0.077 0.000 0.776 71 P CB 0.248 31.962 31.700 0.023 0.000 0.881 72 F N 1.237 121.266 119.950 0.133 0.000 2.607 72 F HA 0.062 4.589 4.527 -0.000 0.000 0.374 72 F C 1.724 177.629 175.800 0.176 0.000 1.104 72 F CA 0.721 58.800 58.000 0.131 0.000 1.296 72 F CB -0.354 38.786 39.000 0.234 0.000 1.085 72 F HN 0.357 nan 8.300 nan 0.000 0.584 73 S N -0.708 115.057 115.700 0.108 0.000 3.073 73 S HA 0.301 4.771 4.470 -0.000 0.000 0.252 73 S C -0.256 174.213 174.600 -0.217 0.000 0.953 73 S CA 0.056 58.278 58.200 0.037 0.000 1.105 73 S CB -0.352 62.898 63.200 0.083 0.000 1.070 73 S HN 0.728 nan 8.310 nan 0.000 0.574 74 T N -1.199 112.953 114.554 -0.670 0.000 2.900 74 T HA 0.651 5.001 4.350 -0.000 0.000 0.303 74 T C 0.571 174.674 174.700 -0.995 0.000 1.142 74 T CA -0.818 60.939 62.100 -0.572 0.000 1.007 74 T CB 1.022 69.705 68.868 -0.307 0.000 1.156 74 T HN -0.073 nan 8.240 nan 0.000 0.490 75 L N 1.417 122.379 121.223 -0.436 0.000 2.042 75 L HA 0.035 4.375 4.340 -0.000 0.000 0.210 75 L C 2.821 179.574 176.870 -0.196 0.000 1.076 75 L CA 1.833 56.570 54.840 -0.172 0.000 0.749 75 L CB -0.751 41.317 42.059 0.015 0.000 0.893 75 L HN 0.874 nan 8.230 nan 0.000 0.432 76 K N 0.011 120.289 120.400 -0.203 0.000 2.034 76 K HA -0.271 4.049 4.320 -0.000 0.000 0.214 76 K C 1.999 178.459 176.600 -0.233 0.000 1.051 76 K CA 2.155 58.343 56.287 -0.166 0.000 0.931 76 K CB -0.109 32.310 32.500 -0.135 0.000 0.715 76 K HN 0.413 nan 8.250 nan 0.000 0.446 77 E N -0.629 119.349 120.200 -0.370 0.000 2.106 77 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 77 E C 1.953 178.294 176.600 -0.432 0.000 0.984 77 E CA 1.164 57.274 56.400 -0.484 0.000 0.806 77 E CB -0.118 29.289 29.700 -0.489 0.000 0.750 77 E HN 0.273 nan 8.360 nan 0.000 0.458 78 F N 0.690 120.515 119.950 -0.208 0.000 2.113 78 F HA -0.109 4.418 4.527 -0.000 0.000 0.297 78 F C 2.135 177.841 175.800 -0.158 0.000 1.103 78 F CA 0.743 58.647 58.000 -0.160 0.000 1.248 78 F CB -0.895 38.069 39.000 -0.059 0.000 0.999 78 F HN -0.006 nan 8.300 nan 0.000 0.475 79 L N -0.172 121.080 121.223 0.049 0.000 2.046 79 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 79 L C 2.356 179.197 176.870 -0.049 0.000 1.077 79 L CA 1.437 56.277 54.840 0.001 0.000 0.747 79 L CB -0.580 41.478 42.059 -0.002 0.000 0.896 79 L HN 0.170 nan 8.230 nan 0.000 0.432 80 E N -0.114 120.021 120.200 -0.108 0.000 2.160 80 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 80 E C 1.502 178.032 176.600 -0.116 0.000 0.991 80 E CA 1.630 57.956 56.400 -0.123 0.000 0.810 80 E CB -0.019 29.573 29.700 -0.180 0.000 0.742 80 E HN 0.577 nan 8.360 nan 0.000 0.466 81 N N -0.424 118.175 118.700 -0.168 0.000 2.407 81 N HA 0.126 4.866 4.740 -0.000 0.000 0.182 81 N C -0.173 175.308 175.510 -0.048 0.000 1.079 81 N CA 0.239 53.235 53.050 -0.090 0.000 0.882 81 N CB 0.545 38.897 38.487 -0.225 0.000 1.106 81 N HN -0.008 nan 8.380 nan 0.000 0.461 82 A N 0.649 123.397 122.820 -0.121 0.000 2.540 82 A HA 0.195 4.515 4.320 -0.000 0.000 0.239 82 A C 1.179 178.722 177.584 -0.069 0.000 1.061 82 A CA 0.185 52.103 52.037 -0.198 0.000 0.758 82 A CB 0.115 19.045 19.000 -0.116 0.000 0.991 82 A HN 0.366 nan 8.150 nan 0.000 0.502 83 S N 1.323 116.986 115.700 -0.060 0.000 2.503 83 S HA 0.105 4.575 4.470 -0.000 0.000 0.215 83 S C 0.500 175.095 174.600 -0.009 0.000 1.003 83 S CA 0.292 58.535 58.200 0.070 0.000 0.910 83 S CB -0.414 62.920 63.200 0.224 0.000 0.790 83 S HN 0.488 nan 8.310 nan 0.000 0.514 84 V N 3.146 123.016 119.914 -0.072 0.000 2.673 84 V HA 0.126 4.246 4.120 -0.000 0.000 0.303 84 V C 0.281 176.345 176.094 -0.050 0.000 1.046 84 V CA 0.255 62.500 62.300 -0.092 0.000 1.126 84 V CB 0.396 32.137 31.823 -0.137 0.000 0.934 84 V HN 0.483 nan 8.190 nan 0.000 0.487 85 E N 3.999 124.175 120.200 -0.040 0.000 2.214 85 E HA 0.567 4.917 4.350 -0.000 0.000 0.274 85 E C -0.569 176.029 176.600 -0.003 0.000 0.977 85 E CA -0.645 55.745 56.400 -0.017 0.000 0.827 85 E CB 1.792 31.483 29.700 -0.015 0.000 1.130 85 E HN 0.863 nan 8.360 nan 0.000 0.394 86 E N 0.256 120.462 120.200 0.010 0.000 2.359 86 E HA 0.808 5.157 4.350 -0.000 0.000 0.266 86 E C -1.463 175.151 176.600 0.023 0.000 0.920 86 E CA -1.385 55.030 56.400 0.025 0.000 0.788 86 E CB 1.949 31.673 29.700 0.040 0.000 1.279 86 E HN 0.401 nan 8.360 nan 0.000 0.438 87 A N 1.856 124.695 122.820 0.032 0.000 2.459 87 A HA 0.569 4.889 4.320 -0.000 0.000 0.296 87 A C -2.746 174.861 177.584 0.037 0.000 1.039 87 A CA -1.483 50.566 52.037 0.020 0.000 0.698 87 A CB 0.918 19.916 19.000 -0.004 0.000 1.261 87 A HN 0.510 nan 8.150 nan 0.000 0.405 88 P HA 0.008 nan 4.420 nan 0.000 0.266 88 P C -0.955 176.347 177.300 0.003 0.000 1.186 88 P CA 0.585 63.711 63.100 0.044 0.000 0.767 88 P CB 0.085 31.799 31.700 0.025 0.000 0.820 89 Y N 2.414 122.619 120.300 -0.159 0.000 2.556 89 Y HA 0.185 4.735 4.550 -0.000 0.000 0.352 89 Y C 1.398 177.120 175.900 -0.297 0.000 1.006 89 Y CA 0.579 58.474 58.100 -0.342 0.000 1.277 89 Y CB 0.227 38.179 38.460 -0.847 0.000 1.136 89 Y HN 0.484 nan 8.280 nan 0.000 0.523 90 T N 0.915 115.225 114.554 -0.406 0.000 3.397 90 T HA 0.270 4.619 4.350 -0.000 0.000 0.233 90 T C 0.219 174.710 174.700 -0.348 0.000 0.969 90 T CA -0.332 61.613 62.100 -0.258 0.000 1.316 90 T CB -0.141 68.640 68.868 -0.145 0.000 1.175 90 T HN 0.289 nan 8.240 nan 0.000 0.381 91 K N 3.641 123.828 120.400 -0.356 0.000 2.401 91 K HA 0.310 4.630 4.320 -0.000 0.000 0.278 91 K C -2.426 173.880 176.600 -0.489 0.000 1.018 91 K CA -1.571 54.531 56.287 -0.310 0.000 0.981 91 K CB 0.377 32.750 32.500 -0.212 0.000 0.933 91 K HN 0.365 nan 8.250 nan 0.000 0.477 92 P HA 0.118 nan 4.420 nan 0.000 0.272 92 P C -1.095 176.158 177.300 -0.078 0.000 1.223 92 P CA -0.220 62.803 63.100 -0.128 0.000 0.784 92 P CB 0.784 32.505 31.700 0.034 0.000 0.923 93 K N 0.129 120.594 120.400 0.109 0.000 2.426 93 K HA 0.442 4.762 4.320 -0.000 0.000 0.251 93 K C -0.019 176.674 176.600 0.154 0.000 0.941 93 K CA -0.561 55.794 56.287 0.113 0.000 0.808 93 K CB 1.466 34.057 32.500 0.152 0.000 1.265 93 K HN 0.470 nan 8.250 nan 0.000 0.432 94 T N -0.424 114.194 114.554 0.107 0.000 2.813 94 T HA 0.078 4.428 4.350 -0.000 0.000 0.297 94 T C 1.309 176.096 174.700 0.144 0.000 1.036 94 T CA -0.482 61.685 62.100 0.111 0.000 1.044 94 T CB 0.560 69.474 68.868 0.077 0.000 0.993 94 T HN 0.593 nan 8.240 nan 0.000 0.535 95 M N 0.958 120.655 119.600 0.163 0.000 2.082 95 M HA -0.107 4.373 4.480 -0.000 0.000 0.258 95 M C 1.506 177.955 176.300 0.247 0.000 1.069 95 M CA 1.893 57.320 55.300 0.212 0.000 1.102 95 M CB -1.026 31.738 32.600 0.274 0.000 1.336 95 M HN 0.731 nan 8.290 nan 0.000 0.404 96 D N -0.435 120.102 120.400 0.228 0.000 2.123 96 D HA -0.188 4.451 4.640 -0.000 0.000 0.196 96 D C 2.061 178.453 176.300 0.153 0.000 0.992 96 D CA 1.361 55.490 54.000 0.215 0.000 0.833 96 D CB -0.363 40.505 40.800 0.114 0.000 0.954 96 D HN 0.572 nan 8.370 nan 0.000 0.455 97 Q N -0.209 119.659 119.800 0.114 0.000 2.124 97 Q HA -0.069 4.270 4.340 -0.000 0.000 0.202 97 Q C 2.443 178.493 176.000 0.084 0.000 0.977 97 Q CA 0.695 56.549 55.803 0.084 0.000 0.850 97 Q CB -0.033 28.746 28.738 0.069 0.000 0.901 97 Q HN 0.319 nan 8.270 nan 0.000 0.429 98 L N -0.353 120.933 121.223 0.106 0.000 2.109 98 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 98 L C 2.314 179.202 176.870 0.030 0.000 1.086 98 L CA 0.549 55.439 54.840 0.083 0.000 0.760 98 L CB -0.232 41.889 42.059 0.103 0.000 0.910 98 L HN 0.325 nan 8.230 nan 0.000 0.437 99 M N -0.779 118.860 119.600 0.064 0.000 2.296 99 M HA -0.172 4.308 4.480 -0.000 0.000 0.265 99 M C 2.050 178.362 176.300 0.022 0.000 1.064 99 M CA 1.398 56.714 55.300 0.027 0.000 1.109 99 M CB -0.864 31.849 32.600 0.188 0.000 1.396 99 M HN 0.170 nan 8.290 nan 0.000 0.430 100 E N 0.483 120.720 120.200 0.061 0.000 2.106 100 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 100 E C 1.593 178.194 176.600 0.001 0.000 0.984 100 E CA 1.304 57.730 56.400 0.043 0.000 0.806 100 E CB 0.037 29.769 29.700 0.053 0.000 0.750 100 E HN 0.389 nan 8.360 nan 0.000 0.458 101 D N -0.339 120.058 120.400 -0.005 0.000 2.144 101 D HA -0.145 4.495 4.640 -0.000 0.000 0.200 101 D C 1.868 178.133 176.300 -0.058 0.000 0.978 101 D CA 0.572 54.560 54.000 -0.021 0.000 0.833 101 D CB -0.086 40.714 40.800 0.001 0.000 0.961 101 D HN 0.158 nan 8.370 nan 0.000 0.470 102 L N 0.273 121.441 121.223 -0.091 0.000 2.017 102 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 102 L C 2.132 178.887 176.870 -0.192 0.000 1.073 102 L CA 1.291 56.035 54.840 -0.160 0.000 0.745 102 L CB -0.692 41.161 42.059 -0.343 0.000 0.894 102 L HN 0.044 nan 8.230 nan 0.000 0.432 103 V N 0.336 120.159 119.914 -0.152 0.000 2.379 103 V HA -0.152 3.968 4.120 -0.000 0.000 0.245 103 V C 2.814 178.857 176.094 -0.084 0.000 1.044 103 V CA 1.523 63.769 62.300 -0.090 0.000 1.036 103 V CB -1.227 30.603 31.823 0.011 0.000 0.664 103 V HN 0.618 nan 8.190 nan 0.000 0.453 104 G N -0.328 108.429 108.800 -0.073 0.000 2.469 104 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 104 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 104 G C 1.669 176.485 174.900 -0.140 0.000 1.136 104 G CA 1.738 46.791 45.100 -0.077 0.000 0.759 104 G HN 0.490 nan 8.290 nan 0.000 0.562 105 T N 0.975 115.403 114.554 -0.210 0.000 2.851 105 T HA 0.083 4.433 4.350 -0.000 0.000 0.262 105 T C 2.426 176.801 174.700 -0.542 0.000 1.043 105 T CA 0.494 62.371 62.100 -0.370 0.000 1.140 105 T CB -0.125 68.485 68.868 -0.430 0.000 0.872 105 T HN 0.142 nan 8.240 nan 0.000 0.446 106 L N 0.804 121.744 121.223 -0.472 0.000 2.042 106 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 106 L C 2.725 179.453 176.870 -0.238 0.000 1.076 106 L CA 1.549 56.156 54.840 -0.389 0.000 0.749 106 L CB -0.498 41.456 42.059 -0.176 0.000 0.893 106 L HN 0.335 nan 8.230 nan 0.000 0.432 107 E N -0.062 120.047 120.200 -0.151 0.000 2.077 107 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 107 E C 2.220 178.761 176.600 -0.098 0.000 0.989 107 E CA 1.095 57.445 56.400 -0.083 0.000 0.800 107 E CB -0.129 29.546 29.700 -0.041 0.000 0.746 107 E HN 0.416 nan 8.360 nan 0.000 0.452 108 L N 0.772 121.910 121.223 -0.141 0.000 2.017 108 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 108 L C 2.150 178.941 176.870 -0.132 0.000 1.073 108 L CA 1.220 55.991 54.840 -0.114 0.000 0.745 108 L CB -0.061 41.917 42.059 -0.135 0.000 0.894 108 L HN 0.149 nan 8.230 nan 0.000 0.432 109 L N -0.453 120.602 121.223 -0.279 0.000 2.056 109 L HA -0.199 4.140 4.340 -0.000 0.000 0.207 109 L C 2.843 179.487 176.870 -0.377 0.000 1.078 109 L CA 1.301 55.906 54.840 -0.391 0.000 0.749 109 L CB -0.616 41.055 42.059 -0.645 0.000 0.901 109 L HN 0.321 nan 8.230 nan 0.000 0.433 110 R N 0.476 120.833 120.500 -0.238 0.000 2.097 110 R HA -0.217 4.122 4.340 -0.000 0.000 0.236 110 R C 1.869 178.201 176.300 0.053 0.000 1.135 110 R CA 2.318 58.375 56.100 -0.071 0.000 0.934 110 R CB -0.303 29.987 30.300 -0.016 0.000 0.846 110 R HN 0.323 nan 8.270 nan 0.000 0.431 111 D N 0.197 120.621 120.400 0.040 0.000 2.144 111 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 111 D C 1.826 178.215 176.300 0.149 0.000 0.984 111 D CA 1.281 55.328 54.000 0.078 0.000 0.834 111 D CB -0.157 40.671 40.800 0.046 0.000 0.955 111 D HN 0.479 nan 8.370 nan 0.000 0.465 112 E N -0.428 119.893 120.200 0.202 0.000 2.072 112 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 112 E C 2.024 179.004 176.600 0.633 0.000 0.982 112 E CA 0.515 57.146 56.400 0.385 0.000 0.803 112 E CB -0.077 29.844 29.700 0.369 0.000 0.755 112 E HN 0.303 nan 8.360 nan 0.000 0.453 113 Y N 1.274 121.764 120.300 0.318 0.000 2.181 113 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 113 Y C 2.554 178.534 175.900 0.133 0.000 1.146 113 Y CA 1.214 59.514 58.100 0.333 0.000 1.164 113 Y CB -0.870 37.749 38.460 0.265 0.000 0.982 113 Y HN 0.069 nan 8.280 nan 0.000 0.515 114 Q N 0.688 120.642 119.800 0.256 0.000 2.014 114 Q HA -0.252 4.088 4.340 -0.000 0.000 0.207 114 Q C 2.133 178.140 176.000 0.012 0.000 0.993 114 Q CA 2.310 58.177 55.803 0.107 0.000 0.850 114 Q CB -0.494 28.298 28.738 0.090 0.000 0.916 114 Q HN 0.560 nan 8.270 nan 0.000 0.417 115 Q N -1.164 118.650 119.800 0.023 0.000 2.096 115 Q HA -0.184 4.156 4.340 -0.000 0.000 0.208 115 Q C 1.964 177.748 176.000 -0.359 0.000 0.993 115 Q CA 1.497 57.253 55.803 -0.079 0.000 0.862 115 Q CB -0.599 28.157 28.738 0.030 0.000 0.915 115 Q HN 0.616 nan 8.270 nan 0.000 0.416 116 G N 0.410 108.782 108.800 -0.713 0.000 2.408 116 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 116 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 116 G C 1.375 175.920 174.900 -0.591 0.000 1.150 116 G CA 0.530 44.755 45.100 -1.458 0.000 0.776 116 G HN 0.231 nan 8.290 nan 0.000 0.542 117 I N 0.489 120.885 120.570 -0.289 0.000 2.163 117 I HA -0.169 4.001 4.170 -0.000 0.000 0.243 117 I C 2.754 178.786 176.117 -0.142 0.000 1.085 117 I CA 1.334 62.543 61.300 -0.152 0.000 1.347 117 I CB -0.200 37.769 38.000 -0.052 0.000 1.044 117 I HN 0.226 nan 8.210 nan 0.000 0.408 118 E N 0.380 120.497 120.200 -0.138 0.000 2.106 118 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 118 E C 2.075 178.602 176.600 -0.123 0.000 0.984 118 E CA 1.154 57.491 56.400 -0.105 0.000 0.806 118 E CB -0.096 29.556 29.700 -0.081 0.000 0.750 118 E HN 0.350 nan 8.360 nan 0.000 0.458 119 L N 0.255 121.367 121.223 -0.186 0.000 2.044 119 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 119 L C 2.383 179.169 176.870 -0.140 0.000 1.075 119 L CA 1.911 56.650 54.840 -0.168 0.000 0.747 119 L CB -0.685 41.233 42.059 -0.236 0.000 0.903 119 L HN -0.018 nan 8.230 nan 0.000 0.435 120 T N -1.590 112.860 114.554 -0.173 0.000 2.995 120 T HA -0.171 4.178 4.350 -0.000 0.000 0.269 120 T C 1.532 176.179 174.700 -0.088 0.000 1.091 120 T CA 1.418 63.445 62.100 -0.123 0.000 1.128 120 T CB -0.373 68.413 68.868 -0.136 0.000 0.891 120 T HN 0.650 nan 8.240 nan 0.000 0.492 121 D N 0.196 120.542 120.400 -0.089 0.000 2.123 121 D HA -0.022 4.618 4.640 -0.000 0.000 0.200 121 D C 2.269 178.537 176.300 -0.053 0.000 0.976 121 D CA 1.048 55.009 54.000 -0.065 0.000 0.831 121 D CB 0.078 40.841 40.800 -0.062 0.000 0.974 121 D HN 0.312 nan 8.370 nan 0.000 0.469 122 K N 0.170 120.536 120.400 -0.057 0.000 2.025 122 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 122 K C 2.019 178.596 176.600 -0.039 0.000 1.049 122 K CA 1.054 57.314 56.287 -0.044 0.000 0.933 122 K CB -0.086 32.387 32.500 -0.044 0.000 0.714 122 K HN 0.302 nan 8.250 nan 0.000 0.438 123 E N -0.050 120.124 120.200 -0.044 0.000 2.401 123 E HA -0.092 4.257 4.350 -0.000 0.000 0.199 123 E C 0.823 177.404 176.600 -0.032 0.000 1.023 123 E CA 0.587 56.967 56.400 -0.035 0.000 0.859 123 E CB -0.084 29.595 29.700 -0.035 0.000 0.780 123 E HN 0.531 nan 8.360 nan 0.000 0.523 124 G N 2.919 111.697 108.800 -0.036 0.000 2.221 124 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.265 124 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.265 124 G C -0.212 174.668 174.900 -0.034 0.000 1.041 124 G CA 0.447 45.527 45.100 -0.033 0.000 0.807 124 G HN 0.257 nan 8.290 nan 0.000 0.502 125 D N 0.237 120.613 120.400 -0.040 0.000 2.453 125 D HA 0.240 4.880 4.640 -0.000 0.000 0.223 125 D C 1.523 177.794 176.300 -0.048 0.000 1.183 125 D CA -0.550 53.426 54.000 -0.039 0.000 0.933 125 D CB -0.250 40.528 40.800 -0.036 0.000 1.038 125 D HN 0.253 nan 8.370 nan 0.000 0.513 126 N N 2.149 120.822 118.700 -0.044 0.000 2.270 126 N HA -0.101 4.638 4.740 -0.000 0.000 0.181 126 N C 1.710 177.187 175.510 -0.057 0.000 1.016 126 N CA 0.630 53.652 53.050 -0.048 0.000 0.870 126 N CB 0.468 38.932 38.487 -0.039 0.000 0.979 126 N HN 0.265 nan 8.380 nan 0.000 0.431 127 V N 1.313 121.195 119.914 -0.054 0.000 2.307 127 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 127 V C 2.263 178.307 176.094 -0.084 0.000 1.045 127 V CA 1.666 63.928 62.300 -0.063 0.000 1.024 127 V CB -0.848 30.945 31.823 -0.050 0.000 0.651 127 V HN 0.305 nan 8.190 nan 0.000 0.449 128 T N 0.027 114.538 114.554 -0.071 0.000 2.788 128 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 128 T C 1.898 176.534 174.700 -0.107 0.000 1.044 128 T CA 1.578 63.630 62.100 -0.079 0.000 1.139 128 T CB -0.499 68.346 68.868 -0.039 0.000 0.867 128 T HN 0.520 nan 8.240 nan 0.000 0.454 129 N N 1.068 119.710 118.700 -0.095 0.000 2.018 129 N HA -0.201 4.539 4.740 -0.000 0.000 0.196 129 N C 1.358 176.802 175.510 -0.109 0.000 1.043 129 N CA 1.879 54.870 53.050 -0.099 0.000 0.856 129 N CB -0.179 38.260 38.487 -0.079 0.000 1.042 129 N HN 0.223 nan 8.380 nan 0.000 0.423 130 D N 0.531 120.865 120.400 -0.110 0.000 2.144 130 D HA -0.118 4.521 4.640 -0.000 0.000 0.200 130 D C 1.965 178.149 176.300 -0.192 0.000 0.978 130 D CA 0.561 54.490 54.000 -0.118 0.000 0.833 130 D CB -0.219 40.523 40.800 -0.096 0.000 0.961 130 D HN 0.376 nan 8.370 nan 0.000 0.470 131 M N -0.220 119.222 119.600 -0.264 0.000 2.067 131 M HA -0.193 4.286 4.480 -0.000 0.000 0.260 131 M C 1.454 177.333 176.300 -0.701 0.000 1.069 131 M CA 1.233 56.227 55.300 -0.510 0.000 1.117 131 M CB 0.002 32.337 32.600 -0.441 0.000 1.334 131 M HN -0.004 nan 8.290 nan 0.000 0.407 132 L N 0.731 121.723 121.223 -0.385 0.000 2.079 132 L HA -0.174 4.165 4.340 -0.000 0.000 0.210 132 L C 2.267 179.132 176.870 -0.007 0.000 1.081 132 L CA 1.768 56.491 54.840 -0.195 0.000 0.752 132 L CB -1.121 40.864 42.059 -0.124 0.000 0.896 132 L HN 0.405 nan 8.230 nan 0.000 0.433 133 I N -0.938 119.601 120.570 -0.051 0.000 2.226 133 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 133 I C 2.564 178.705 176.117 0.041 0.000 1.100 133 I CA 1.199 62.508 61.300 0.015 0.000 1.374 133 I CB -0.465 37.523 38.000 -0.021 0.000 1.057 133 I HN 0.217 nan 8.210 nan 0.000 0.413 134 A N 1.008 123.798 122.820 -0.049 0.000 1.877 134 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 134 A C 2.094 179.793 177.584 0.191 0.000 1.186 134 A CA 1.500 53.536 52.037 -0.001 0.000 0.620 134 A CB -0.885 18.048 19.000 -0.111 0.000 0.822 134 A HN 0.301 nan 8.150 nan 0.000 0.443 135 F N 0.286 120.307 119.950 0.118 0.000 2.095 135 F HA -0.151 4.375 4.527 -0.000 0.000 0.298 135 F C 2.223 178.175 175.800 0.254 0.000 1.104 135 F CA 1.399 59.523 58.000 0.207 0.000 1.232 135 F CB -1.010 38.210 39.000 0.366 0.000 0.987 135 F HN 0.265 nan 8.300 nan 0.000 0.475 136 K N 0.323 121.015 120.400 0.487 0.000 2.063 136 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 136 K C 2.271 178.997 176.600 0.209 0.000 1.048 136 K CA 1.200 57.687 56.287 0.332 0.000 0.928 136 K CB -0.289 32.383 32.500 0.287 0.000 0.713 136 K HN 0.152 nan 8.250 nan 0.000 0.442 137 A N 0.468 123.390 122.820 0.170 0.000 1.892 137 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 137 A C 2.200 179.844 177.584 0.100 0.000 1.188 137 A CA 2.379 54.482 52.037 0.111 0.000 0.631 137 A CB -1.005 18.043 19.000 0.080 0.000 0.822 137 A HN 0.445 nan 8.150 nan 0.000 0.447 138 S N -0.734 115.031 115.700 0.110 0.000 2.368 138 S HA -0.086 4.384 4.470 -0.000 0.000 0.224 138 S C 1.887 176.524 174.600 0.062 0.000 1.029 138 S CA 1.278 59.489 58.200 0.019 0.000 0.988 138 S CB -0.530 62.678 63.200 0.015 0.000 0.838 138 S HN 0.470 nan 8.310 nan 0.000 0.462 139 I N 1.631 122.343 120.570 0.238 0.000 2.226 139 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 139 I C 2.097 178.357 176.117 0.238 0.000 1.100 139 I CA 1.381 62.877 61.300 0.327 0.000 1.374 139 I CB -0.413 37.713 38.000 0.210 0.000 1.057 139 I HN 0.227 nan 8.210 nan 0.000 0.413 140 D N 0.772 121.276 120.400 0.173 0.000 2.149 140 D HA -0.211 4.428 4.640 -0.000 0.000 0.198 140 D C 2.101 178.532 176.300 0.218 0.000 0.990 140 D CA 1.187 55.287 54.000 0.166 0.000 0.839 140 D CB -0.178 40.696 40.800 0.124 0.000 0.948 140 D HN 0.282 nan 8.370 nan 0.000 0.460 141 K N -0.248 120.260 120.400 0.181 0.000 2.025 141 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 141 K C 2.052 178.781 176.600 0.215 0.000 1.049 141 K CA 0.898 57.333 56.287 0.246 0.000 0.933 141 K CB 0.036 32.601 32.500 0.108 0.000 0.714 141 K HN 0.199 nan 8.250 nan 0.000 0.438 142 H N 0.780 120.004 119.070 0.258 0.000 2.352 142 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 142 H C 2.244 177.777 175.328 0.340 0.000 1.097 142 H CA 1.628 57.861 56.048 0.309 0.000 1.311 142 H CB -0.297 29.719 29.762 0.424 0.000 1.377 142 H HN 0.235 nan 8.280 nan 0.000 0.504 143 I N -0.163 120.642 120.570 0.392 0.000 2.179 143 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 143 I C 2.698 178.993 176.117 0.296 0.000 1.088 143 I CA 1.373 62.855 61.300 0.304 0.000 1.357 143 I CB -0.328 37.800 38.000 0.214 0.000 1.051 143 I HN 0.293 nan 8.210 nan 0.000 0.409 144 W N 1.823 123.207 121.300 0.139 0.000 2.318 144 W HA -0.263 4.397 4.660 -0.000 0.000 0.313 144 W C 2.273 178.852 176.519 0.099 0.000 1.221 144 W CA 1.618 59.021 57.345 0.097 0.000 1.266 144 W CB -0.535 28.960 29.460 0.059 0.000 1.150 144 W HN 0.012 nan 8.180 nan 0.000 0.496 145 M N -0.795 118.526 119.600 -0.464 0.000 2.099 145 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 145 M C 2.161 178.217 176.300 -0.406 0.000 1.067 145 M CA 1.783 56.611 55.300 -0.788 0.000 1.124 145 M CB -0.990 31.151 32.600 -0.765 0.000 1.353 145 M HN -0.053 nan 8.290 nan 0.000 0.410 146 F N 0.631 120.541 119.950 -0.067 0.000 2.234 146 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 146 F C 2.474 178.344 175.800 0.116 0.000 1.087 146 F CA 1.100 59.117 58.000 0.028 0.000 1.340 146 F CB -0.448 38.558 39.000 0.011 0.000 1.031 146 F HN -0.021 nan 8.300 nan 0.000 0.500 147 K N 0.264 120.810 120.400 0.244 0.000 2.097 147 K HA -0.090 4.229 4.320 -0.000 0.000 0.206 147 K C 2.308 178.993 176.600 0.140 0.000 1.049 147 K CA 1.162 57.563 56.287 0.189 0.000 0.933 147 K CB -0.765 31.841 32.500 0.177 0.000 0.717 147 K HN 0.257 nan 8.250 nan 0.000 0.442 148 A N 0.898 123.761 122.820 0.072 0.000 1.902 148 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 148 A C 2.055 179.672 177.584 0.056 0.000 1.181 148 A CA 1.235 53.294 52.037 0.037 0.000 0.623 148 A CB -0.732 18.218 19.000 -0.083 0.000 0.818 148 A HN 0.335 nan 8.150 nan 0.000 0.443 149 F N 0.697 120.607 119.950 -0.068 0.000 2.126 149 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 149 F C 1.562 177.379 175.800 0.028 0.000 1.096 149 F CA 1.760 59.744 58.000 -0.027 0.000 1.255 149 F CB -0.208 38.782 39.000 -0.017 0.000 0.997 149 F HN 0.120 nan 8.300 nan 0.000 0.479 150 L N 0.231 121.523 121.223 0.116 0.000 2.650 150 L HA 0.173 4.513 4.340 -0.000 0.000 0.235 150 L C 1.602 178.454 176.870 -0.029 0.000 1.149 150 L CA 0.585 55.435 54.840 0.016 0.000 0.887 150 L CB -1.185 40.966 42.059 0.153 0.000 1.021 150 L HN 0.475 nan 8.230 nan 0.000 0.441 151 G N 0.526 109.306 108.800 -0.033 0.000 2.160 151 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.251 151 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.251 151 G C 0.129 175.045 174.900 0.026 0.000 1.008 151 G CA 0.178 45.268 45.100 -0.016 0.000 0.724 151 G HN 0.424 nan 8.290 nan 0.000 0.514 152 K N -0.440 119.994 120.400 0.058 0.000 2.340 152 K HA 0.793 5.113 4.320 -0.000 0.000 0.244 152 K C 0.512 177.176 176.600 0.106 0.000 0.973 152 K CA -0.375 55.956 56.287 0.074 0.000 0.828 152 K CB 1.978 34.524 32.500 0.076 0.000 1.226 152 K HN 0.489 nan 8.250 nan 0.000 0.437 153 A N 1.621 124.502 122.820 0.102 0.000 2.366 153 A HA 0.243 4.563 4.320 -0.000 0.000 0.249 153 A C -1.824 175.848 177.584 0.146 0.000 1.084 153 A CA -1.012 51.102 52.037 0.127 0.000 0.794 153 A CB -0.266 18.788 19.000 0.091 0.000 1.034 153 A HN 0.476 nan 8.150 nan 0.000 0.491 154 P HA -0.057 nan 4.420 nan 0.000 0.218 154 P C 0.565 177.943 177.300 0.130 0.000 1.149 154 P CA 1.147 64.363 63.100 0.195 0.000 0.817 154 P CB 0.055 31.892 31.700 0.229 0.000 0.785 155 L N -1.722 119.560 121.223 0.098 0.000 2.818 155 L HA 0.239 4.579 4.340 -0.000 0.000 0.243 155 L C 0.950 177.855 176.870 0.059 0.000 1.185 155 L CA -0.220 54.663 54.840 0.071 0.000 0.988 155 L CB -0.203 41.890 42.059 0.056 0.000 1.292 155 L HN -0.031 nan 8.230 nan 0.000 0.519 156 E N 0.000 120.240 120.200 0.066 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 156 E CA 0.000 56.433 56.400 0.054 0.000 0.976 156 E CB 0.000 29.734 29.700 0.057 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440