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 2bkc_1_H DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIHWYMRG HNFFTLGEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYKQG IELTDKEGDD 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 0.000 176.115 176.094 0.035 0.000 1.182 7 V CA 0.000 62.326 62.300 0.043 0.000 1.235 7 V CB 0.000 31.861 31.823 0.063 0.000 1.184 8 D N -0.813 119.618 120.400 0.051 0.000 2.533 8 D HA 0.462 5.105 4.640 0.004 0.000 0.247 8 D C 0.570 176.909 176.300 0.065 0.000 1.056 8 D CA 0.346 54.367 54.000 0.036 0.000 1.054 8 D CB 1.417 42.230 40.800 0.021 0.000 1.400 8 D HN 0.291 nan 8.370 nan 0.000 0.533 9 T N -0.089 114.488 114.554 0.037 0.000 2.788 9 T HA -0.106 4.247 4.350 0.004 0.000 0.268 9 T C 1.519 176.280 174.700 0.101 0.000 1.044 9 T CA 1.385 63.518 62.100 0.056 0.000 1.139 9 T CB -0.142 68.729 68.868 0.006 0.000 0.867 9 T HN 0.393 nan 8.240 nan 0.000 0.454 10 K N 0.867 121.300 120.400 0.054 0.000 2.057 10 K HA -0.086 4.236 4.320 0.004 0.000 0.207 10 K C 2.388 179.007 176.600 0.030 0.000 1.049 10 K CA 1.300 57.604 56.287 0.028 0.000 0.931 10 K CB -0.077 32.422 32.500 -0.000 0.000 0.714 10 K HN 0.449 nan 8.250 nan 0.000 0.440 11 E N -0.100 120.137 120.200 0.062 0.000 2.152 11 E HA -0.145 4.208 4.350 0.004 0.000 0.192 11 E C 1.748 178.425 176.600 0.128 0.000 0.983 11 E CA 0.664 57.109 56.400 0.075 0.000 0.818 11 E CB -0.066 29.688 29.700 0.091 0.000 0.758 11 E HN 0.239 nan 8.360 nan 0.000 0.467 12 F N 1.121 121.088 119.950 0.029 0.000 2.146 12 F HA -0.179 4.350 4.527 0.004 0.000 0.298 12 F C 1.834 177.671 175.800 0.062 0.000 1.096 12 F CA 0.810 58.835 58.000 0.042 0.000 1.275 12 F CB 0.028 39.024 39.000 -0.007 0.000 1.008 12 F HN -0.051 nan 8.300 nan 0.000 0.480 13 L N 1.067 122.373 121.223 0.139 0.000 2.012 13 L HA -0.249 4.094 4.340 0.004 0.000 0.210 13 L C 2.252 179.082 176.870 -0.067 0.000 1.073 13 L CA 1.580 56.431 54.840 0.019 0.000 0.748 13 L CB -1.671 40.434 42.059 0.077 0.000 0.891 13 L HN 0.202 nan 8.230 nan 0.000 0.431 14 N N -1.401 117.253 118.700 -0.077 0.000 2.120 14 N HA -0.231 4.511 4.740 0.004 0.000 0.188 14 N C 2.013 177.586 175.510 0.105 0.000 1.024 14 N CA 1.082 54.036 53.050 -0.161 0.000 0.852 14 N CB -0.254 37.881 38.487 -0.587 0.000 1.003 14 N HN 0.463 nan 8.380 nan 0.000 0.424 15 H N 0.484 119.573 119.070 0.033 0.000 2.352 15 H HA -0.081 4.478 4.556 0.005 0.000 0.299 15 H C 1.174 176.471 175.328 -0.051 0.000 1.097 15 H CA 1.419 57.500 56.048 0.056 0.000 1.311 15 H CB 0.451 30.169 29.762 -0.073 0.000 1.377 15 H HN 0.250 nan 8.280 nan 0.000 0.504 16 Q N 0.214 119.910 119.800 -0.174 0.000 2.187 16 Q HA -0.037 4.305 4.340 0.004 0.000 0.199 16 Q C 2.741 178.694 176.000 -0.078 0.000 0.957 16 Q CA 0.537 56.248 55.803 -0.152 0.000 0.857 16 Q CB -0.336 28.280 28.738 -0.204 0.000 0.929 16 Q HN 0.341 nan 8.270 nan 0.000 0.453 17 V N 1.369 121.259 119.914 -0.040 0.000 2.392 17 V HA -0.276 3.847 4.120 0.004 0.000 0.249 17 V C 2.285 178.278 176.094 -0.169 0.000 1.059 17 V CA 1.882 64.158 62.300 -0.040 0.000 1.051 17 V CB -0.935 30.926 31.823 0.065 0.000 0.658 17 V HN 0.321 nan 8.190 nan 0.000 0.455 18 A N -0.021 122.770 122.820 -0.049 0.000 1.898 18 A HA -0.145 4.178 4.320 0.004 0.000 0.214 18 A C 2.069 179.508 177.584 -0.243 0.000 1.183 18 A CA 1.514 53.465 52.037 -0.143 0.000 0.622 18 A CB -0.602 18.395 19.000 -0.005 0.000 0.824 18 A HN 0.542 nan 8.150 nan 0.000 0.444 19 N N 0.173 118.736 118.700 -0.229 0.000 2.094 19 N HA -0.135 4.607 4.740 0.004 0.000 0.191 19 N C 1.409 176.863 175.510 -0.093 0.000 1.023 19 N CA 1.216 54.169 53.050 -0.160 0.000 0.857 19 N CB -0.375 38.038 38.487 -0.124 0.000 1.013 19 N HN 0.279 nan 8.380 nan 0.000 0.426 20 L N 1.386 122.555 121.223 -0.089 0.000 2.131 20 L HA 0.050 4.392 4.340 0.004 0.000 0.206 20 L C 1.827 178.638 176.870 -0.097 0.000 1.087 20 L CA 1.085 55.922 54.840 -0.005 0.000 0.767 20 L CB -1.283 40.786 42.059 0.016 0.000 0.917 20 L HN 0.216 nan 8.230 nan 0.000 0.441 21 N N -0.345 118.182 118.700 -0.289 0.000 2.166 21 N HA -0.137 4.605 4.740 0.004 0.000 0.186 21 N C 1.863 177.277 175.510 -0.159 0.000 1.019 21 N CA 1.267 54.097 53.050 -0.367 0.000 0.856 21 N CB 0.182 38.064 38.487 -1.007 0.000 0.993 21 N HN 0.154 nan 8.380 nan 0.000 0.426 22 V N 0.991 120.839 119.914 -0.111 0.000 2.358 22 V HA -0.178 3.944 4.120 0.004 0.000 0.246 22 V C 2.044 178.159 176.094 0.034 0.000 1.047 22 V CA 1.130 63.422 62.300 -0.013 0.000 1.035 22 V CB -0.625 31.192 31.823 -0.010 0.000 0.658 22 V HN 0.153 nan 8.190 nan 0.000 0.452 23 F N 1.219 121.073 119.950 -0.159 0.000 2.134 23 F HA -0.166 4.363 4.527 0.005 0.000 0.299 23 F C 2.497 178.182 175.800 -0.192 0.000 1.097 23 F CA 2.109 59.985 58.000 -0.207 0.000 1.264 23 F CB -0.839 37.987 39.000 -0.289 0.000 1.001 23 F HN 0.081 nan 8.300 nan 0.000 0.479 24 T N -0.123 114.297 114.554 -0.223 0.000 2.708 24 T HA -0.147 4.205 4.350 0.004 0.000 0.266 24 T C 2.242 176.899 174.700 -0.071 0.000 1.037 24 T CA 1.767 63.703 62.100 -0.273 0.000 1.146 24 T CB -0.518 68.201 68.868 -0.249 0.000 0.865 24 T HN 0.078 nan 8.240 nan 0.000 0.435 25 V N 1.506 121.421 119.914 0.003 0.000 2.343 25 V HA -0.147 3.976 4.120 0.004 0.000 0.247 25 V C 2.491 178.543 176.094 -0.071 0.000 1.051 25 V CA 1.730 64.059 62.300 0.047 0.000 1.036 25 V CB -0.521 31.345 31.823 0.071 0.000 0.654 25 V HN 0.456 nan 8.190 nan 0.000 0.451 26 K N 0.016 120.356 120.400 -0.100 0.000 2.063 26 K HA -0.186 4.137 4.320 0.004 0.000 0.208 26 K C 2.092 178.533 176.600 -0.265 0.000 1.048 26 K CA 1.823 58.035 56.287 -0.126 0.000 0.928 26 K CB -0.273 32.202 32.500 -0.042 0.000 0.713 26 K HN 0.430 nan 8.250 nan 0.000 0.442 27 I N 0.581 120.886 120.570 -0.443 0.000 2.264 27 I HA -0.309 3.863 4.170 0.004 0.000 0.248 27 I C 2.416 178.229 176.117 -0.505 0.000 1.111 27 I CA 1.068 62.057 61.300 -0.519 0.000 1.382 27 I CB -0.379 37.238 38.000 -0.638 0.000 1.060 27 I HN 0.304 nan 8.210 nan 0.000 0.418 28 H N 0.392 119.121 119.070 -0.569 0.000 2.293 28 H HA -0.227 4.332 4.556 0.004 0.000 0.300 28 H C 2.186 176.831 175.328 -1.139 0.000 1.082 28 H CA 1.875 57.265 56.048 -1.096 0.000 1.308 28 H CB -0.377 28.559 29.762 -1.377 0.000 1.375 28 H HN 0.431 nan 8.280 nan 0.000 0.495 29 Q N 0.479 119.995 119.800 -0.474 0.000 2.133 29 Q HA -0.163 4.180 4.340 0.004 0.000 0.208 29 Q C 2.382 178.383 176.000 0.002 0.000 0.991 29 Q CA 1.876 57.655 55.803 -0.040 0.000 0.867 29 Q CB -0.138 28.642 28.738 0.070 0.000 0.911 29 Q HN 0.440 nan 8.270 nan 0.000 0.417 30 I N -0.444 120.052 120.570 -0.122 0.000 2.163 30 I HA -0.282 3.891 4.170 0.004 0.000 0.240 30 I C 2.410 178.475 176.117 -0.087 0.000 1.081 30 I CA 1.410 62.655 61.300 -0.092 0.000 1.353 30 I CB -0.472 37.429 38.000 -0.165 0.000 1.054 30 I HN 0.358 nan 8.210 nan 0.000 0.407 31 H N 0.510 119.396 119.070 -0.306 0.000 2.289 31 H HA -0.253 4.306 4.556 0.005 0.000 0.296 31 H C 1.902 177.171 175.328 -0.098 0.000 1.091 31 H CA 2.253 58.124 56.048 -0.294 0.000 1.274 31 H CB -0.184 29.329 29.762 -0.416 0.000 1.364 31 H HN 0.283 nan 8.280 nan 0.000 0.490 32 W N -0.483 120.731 121.300 -0.144 0.000 2.388 32 W HA -0.093 4.569 4.660 0.003 0.000 0.294 32 W C 1.627 177.870 176.519 -0.461 0.000 1.212 32 W CA 0.831 57.968 57.345 -0.348 0.000 1.271 32 W CB -1.153 28.044 29.460 -0.438 0.000 1.126 32 W HN 0.334 nan 8.180 nan 0.000 0.535 33 Y N -0.372 119.902 120.300 -0.044 0.000 2.458 33 Y HA 0.142 4.695 4.550 0.005 0.000 0.256 33 Y C 1.454 177.266 175.900 -0.147 0.000 1.159 33 Y CA -0.288 57.651 58.100 -0.269 0.000 1.261 33 Y CB -0.317 37.628 38.460 -0.858 0.000 1.119 33 Y HN -0.271 nan 8.280 nan 0.000 0.524 34 M N 0.848 120.494 119.600 0.076 0.000 2.233 34 M HA 0.407 4.890 4.480 0.004 0.000 0.350 34 M C -0.700 175.734 176.300 0.224 0.000 1.176 34 M CA 0.477 55.846 55.300 0.115 0.000 1.150 34 M CB 1.020 33.634 32.600 0.024 0.000 1.530 34 M HN 0.010 nan 8.290 nan 0.000 0.459 35 R N 2.281 122.886 120.500 0.175 0.000 2.808 35 R HA 0.857 5.200 4.340 0.004 0.000 0.272 35 R C -0.431 175.954 176.300 0.141 0.000 0.995 35 R CA -0.192 55.987 56.100 0.132 0.000 0.917 35 R CB 2.296 32.641 30.300 0.076 0.000 1.217 35 R HN 1.149 nan 8.270 nan 0.000 0.471 36 G N 0.055 108.929 108.800 0.123 0.000 2.466 36 G HA2 -0.199 3.764 3.960 0.004 0.000 0.316 36 G HA3 -0.199 3.764 3.960 0.004 0.000 0.316 36 G C 0.143 175.208 174.900 0.275 0.000 1.270 36 G CA -0.443 44.745 45.100 0.147 0.000 0.982 36 G HN 0.836 nan 8.290 nan 0.000 0.506 37 H N 0.337 119.488 119.070 0.136 0.000 2.521 37 H HA -0.033 4.526 4.556 0.005 0.000 0.286 37 H C 2.187 177.645 175.328 0.218 0.000 1.034 37 H CA 1.356 57.500 56.048 0.160 0.000 1.278 37 H CB 0.205 30.040 29.762 0.120 0.000 1.386 37 H HN 0.430 nan 8.280 nan 0.000 0.567 38 N N 0.015 118.923 118.700 0.347 0.000 2.280 38 N HA -0.021 4.722 4.740 0.004 0.000 0.192 38 N C 1.053 176.695 175.510 0.219 0.000 1.109 38 N CA -0.220 53.020 53.050 0.317 0.000 0.855 38 N CB 0.100 38.839 38.487 0.421 0.000 0.974 38 N HN 0.185 nan 8.380 nan 0.000 0.482 39 F N 1.066 121.047 119.950 0.051 0.000 2.063 39 F HA -0.272 4.258 4.527 0.005 0.000 0.298 39 F C 1.322 177.017 175.800 -0.175 0.000 1.109 39 F CA 1.765 59.683 58.000 -0.137 0.000 1.212 39 F CB -0.185 38.625 39.000 -0.317 0.000 0.973 39 F HN -0.023 nan 8.300 nan 0.000 0.480 40 F N -0.916 119.132 119.950 0.165 0.000 2.163 40 F HA -0.104 4.426 4.527 0.004 0.000 0.297 40 F C 2.792 178.584 175.800 -0.012 0.000 1.094 40 F CA 1.583 59.615 58.000 0.053 0.000 1.290 40 F CB -1.222 37.868 39.000 0.151 0.000 1.017 40 F HN -0.064 nan 8.300 nan 0.000 0.483 41 T N -0.581 114.098 114.554 0.207 0.000 2.995 41 T HA -0.066 4.287 4.350 0.004 0.000 0.269 41 T C 1.625 176.338 174.700 0.022 0.000 1.091 41 T CA 0.948 63.123 62.100 0.125 0.000 1.128 41 T CB -0.166 68.803 68.868 0.168 0.000 0.891 41 T HN 0.030 nan 8.240 nan 0.000 0.492 42 L N -0.119 121.077 121.223 -0.044 0.000 2.537 42 L HA 0.519 4.861 4.340 0.004 0.000 0.224 42 L C 2.474 179.257 176.870 -0.145 0.000 1.065 42 L CA 0.901 55.660 54.840 -0.136 0.000 0.860 42 L CB -0.665 41.276 42.059 -0.196 0.000 1.086 42 L HN 0.306 nan 8.230 nan 0.000 0.482 43 G N -0.924 107.756 108.800 -0.201 0.000 2.422 43 G HA2 -0.208 3.755 3.960 0.004 0.000 0.218 43 G HA3 -0.208 3.755 3.960 0.004 0.000 0.218 43 G C 1.398 176.266 174.900 -0.054 0.000 1.140 43 G CA 0.584 45.620 45.100 -0.108 0.000 0.775 43 G HN 0.408 nan 8.290 nan 0.000 0.545 44 E N 0.188 120.361 120.200 -0.046 0.000 2.110 44 E HA -0.075 4.278 4.350 0.004 0.000 0.193 44 E C 2.428 178.993 176.600 -0.059 0.000 0.988 44 E CA 0.708 57.089 56.400 -0.032 0.000 0.804 44 E CB 0.065 29.776 29.700 0.018 0.000 0.745 44 E HN 0.117 nan 8.360 nan 0.000 0.458 45 K N 0.033 120.406 120.400 -0.045 0.000 2.217 45 K HA -0.027 4.295 4.320 0.004 0.000 0.202 45 K C 1.893 178.462 176.600 -0.050 0.000 1.051 45 K CA 0.756 57.040 56.287 -0.004 0.000 0.952 45 K CB -0.039 32.503 32.500 0.069 0.000 0.736 45 K HN 0.177 nan 8.250 nan 0.000 0.453 46 M N 1.173 120.677 119.600 -0.160 0.000 2.200 46 M HA -0.099 4.383 4.480 0.004 0.000 0.265 46 M C 1.218 177.300 176.300 -0.363 0.000 1.066 46 M CA 1.374 56.502 55.300 -0.288 0.000 1.127 46 M CB -0.925 31.477 32.600 -0.330 0.000 1.379 46 M HN -0.005 nan 8.290 nan 0.000 0.420 47 D N 0.910 121.073 120.400 -0.395 0.000 2.123 47 D HA -0.162 4.481 4.640 0.004 0.000 0.196 47 D C 1.544 177.769 176.300 -0.126 0.000 0.992 47 D CA 1.244 55.056 54.000 -0.313 0.000 0.833 47 D CB -0.244 40.412 40.800 -0.240 0.000 0.954 47 D HN 0.316 nan 8.370 nan 0.000 0.455 48 D N -0.106 120.247 120.400 -0.080 0.000 2.117 48 D HA -0.089 4.553 4.640 0.004 0.000 0.198 48 D C 2.143 178.439 176.300 -0.006 0.000 0.982 48 D CA 0.214 54.202 54.000 -0.019 0.000 0.828 48 D CB -0.308 40.503 40.800 0.018 0.000 0.967 48 D HN 0.118 nan 8.370 nan 0.000 0.464 49 L N -0.117 121.091 121.223 -0.025 0.000 2.093 49 L HA -0.138 4.204 4.340 0.004 0.000 0.208 49 L C 2.190 179.055 176.870 -0.007 0.000 1.085 49 L CA 1.288 56.128 54.840 0.000 0.000 0.755 49 L CB -0.603 41.387 42.059 -0.115 0.000 0.904 49 L HN 0.051 nan 8.230 nan 0.000 0.435 50 Y N -0.972 119.173 120.300 -0.259 0.000 2.145 50 Y HA -0.301 4.251 4.550 0.003 0.000 0.286 50 Y C 2.736 178.531 175.900 -0.174 0.000 1.145 50 Y CA 2.083 59.993 58.100 -0.317 0.000 1.148 50 Y CB -0.159 38.010 38.460 -0.485 0.000 0.981 50 Y HN 0.155 nan 8.280 nan 0.000 0.507 51 S N -0.186 115.476 115.700 -0.063 0.000 2.356 51 S HA -0.231 4.242 4.470 0.004 0.000 0.223 51 S C 1.968 176.478 174.600 -0.149 0.000 1.032 51 S CA 1.412 59.555 58.200 -0.096 0.000 1.005 51 S CB -0.409 62.782 63.200 -0.016 0.000 0.867 51 S HN 0.614 nan 8.310 nan 0.000 0.449 52 E N -0.212 119.915 120.200 -0.122 0.000 2.058 52 E HA -0.161 4.191 4.350 0.004 0.000 0.194 52 E C 1.418 177.800 176.600 -0.365 0.000 0.997 52 E CA 1.210 57.482 56.400 -0.214 0.000 0.801 52 E CB -0.164 29.426 29.700 -0.183 0.000 0.746 52 E HN 0.543 nan 8.360 nan 0.000 0.450 53 F N 0.058 119.868 119.950 -0.235 0.000 2.558 53 F HA 0.134 4.664 4.527 0.005 0.000 0.298 53 F C 2.168 177.803 175.800 -0.275 0.000 1.119 53 F CA 0.737 58.599 58.000 -0.230 0.000 1.451 53 F CB -0.139 38.768 39.000 -0.155 0.000 1.091 53 F HN 0.125 nan 8.300 nan 0.000 0.563 54 G N 0.732 109.391 108.800 -0.235 0.000 2.404 54 G HA2 -0.268 3.695 3.960 0.004 0.000 0.215 54 G HA3 -0.268 3.695 3.960 0.004 0.000 0.215 54 G C 1.461 176.259 174.900 -0.169 0.000 1.174 54 G CA 1.105 46.053 45.100 -0.253 0.000 0.780 54 G HN 0.432 nan 8.290 nan 0.000 0.537 55 E N 0.718 120.816 120.200 -0.170 0.000 2.038 55 E HA -0.213 4.140 4.350 0.004 0.000 0.195 55 E C 2.314 178.823 176.600 -0.153 0.000 1.000 55 E CA 1.587 57.911 56.400 -0.128 0.000 0.803 55 E CB -0.813 28.822 29.700 -0.108 0.000 0.750 55 E HN 0.522 nan 8.360 nan 0.000 0.448 56 Q N -0.622 118.983 119.800 -0.325 0.000 2.096 56 Q HA -0.214 4.129 4.340 0.004 0.000 0.208 56 Q C 2.251 178.154 176.000 -0.160 0.000 0.993 56 Q CA 2.000 57.493 55.803 -0.517 0.000 0.862 56 Q CB -0.247 27.992 28.738 -0.832 0.000 0.915 56 Q HN 0.408 nan 8.270 nan 0.000 0.416 57 M N 0.646 120.186 119.600 -0.100 0.000 2.086 57 M HA -0.191 4.291 4.480 0.004 0.000 0.261 57 M C 1.026 177.326 176.300 -0.000 0.000 1.067 57 M CA 1.764 57.045 55.300 -0.032 0.000 1.116 57 M CB -0.479 32.079 32.600 -0.070 0.000 1.348 57 M HN 0.088 nan 8.290 nan 0.000 0.407 58 D N 0.622 121.014 120.400 -0.013 0.000 2.126 58 D HA -0.206 4.437 4.640 0.004 0.000 0.190 58 D C 1.938 178.271 176.300 0.055 0.000 1.001 58 D CA 1.760 55.771 54.000 0.018 0.000 0.841 58 D CB -0.192 40.612 40.800 0.007 0.000 0.949 58 D HN 0.525 nan 8.370 nan 0.000 0.446 59 E N -0.002 120.254 120.200 0.093 0.000 2.072 59 E HA -0.114 4.239 4.350 0.004 0.000 0.191 59 E C 2.388 179.085 176.600 0.162 0.000 0.985 59 E CA 0.616 57.111 56.400 0.159 0.000 0.801 59 E CB -0.109 29.774 29.700 0.306 0.000 0.750 59 E HN 0.148 nan 8.360 nan 0.000 0.452 60 V N 2.037 122.071 119.914 0.200 0.000 2.231 60 V HA -0.338 3.784 4.120 0.004 0.000 0.248 60 V C 2.530 178.669 176.094 0.075 0.000 1.054 60 V CA 2.168 64.557 62.300 0.148 0.000 1.015 60 V CB -0.948 30.962 31.823 0.145 0.000 0.638 60 V HN 0.326 nan 8.190 nan 0.000 0.444 61 A N -0.647 122.209 122.820 0.059 0.000 1.908 61 A HA -0.286 4.037 4.320 0.004 0.000 0.218 61 A C 2.159 179.764 177.584 0.035 0.000 1.181 61 A CA 2.184 54.246 52.037 0.041 0.000 0.627 61 A CB -0.528 18.500 19.000 0.048 0.000 0.818 61 A HN 0.680 nan 8.150 nan 0.000 0.445 62 E N -1.396 118.829 120.200 0.042 0.000 2.216 62 E HA -0.138 4.215 4.350 0.004 0.000 0.192 62 E C 2.249 178.865 176.600 0.026 0.000 0.988 62 E CA 0.855 57.275 56.400 0.033 0.000 0.834 62 E CB -0.049 29.673 29.700 0.036 0.000 0.772 62 E HN 0.459 nan 8.360 nan 0.000 0.479 63 R N 1.190 121.709 120.500 0.032 0.000 2.073 63 R HA -0.091 4.251 4.340 0.004 0.000 0.229 63 R C 2.126 178.433 176.300 0.012 0.000 1.120 63 R CA 0.771 56.882 56.100 0.019 0.000 0.967 63 R CB -0.748 29.563 30.300 0.018 0.000 0.862 63 R HN 0.142 nan 8.270 nan 0.000 0.436 64 L N 0.080 121.312 121.223 0.015 0.000 2.043 64 L HA -0.149 4.193 4.340 0.004 0.000 0.212 64 L C 1.769 178.635 176.870 -0.006 0.000 1.075 64 L CA 1.705 56.545 54.840 -0.000 0.000 0.752 64 L CB -0.744 41.306 42.059 -0.015 0.000 0.891 64 L HN 0.256 nan 8.230 nan 0.000 0.432 65 L N -0.316 120.907 121.223 0.000 0.000 2.056 65 L HA -0.071 4.272 4.340 0.004 0.000 0.207 65 L C 2.650 179.520 176.870 0.000 0.000 1.078 65 L CA 1.993 56.833 54.840 -0.000 0.000 0.749 65 L CB -1.730 40.333 42.059 0.008 0.000 0.901 65 L HN 0.381 nan 8.230 nan 0.000 0.433 66 A N -0.312 122.510 122.820 0.002 0.000 2.070 66 A HA -0.131 4.192 4.320 0.004 0.000 0.220 66 A C 1.921 179.503 177.584 -0.003 0.000 1.159 66 A CA 1.552 53.590 52.037 0.000 0.000 0.656 66 A CB -0.805 18.195 19.000 0.001 0.000 0.800 66 A HN 0.591 nan 8.150 nan 0.000 0.453 67 I N -5.565 115.002 120.570 -0.004 0.000 3.904 67 I HA 0.527 4.700 4.170 0.004 0.000 0.333 67 I C 1.025 177.138 176.117 -0.007 0.000 1.361 67 I CA 0.527 61.823 61.300 -0.006 0.000 1.116 67 I CB 0.043 38.039 38.000 -0.006 0.000 1.028 67 I HN 0.274 nan 8.210 nan 0.000 0.398 68 G N 0.970 109.765 108.800 -0.007 0.000 2.159 68 G HA2 -0.188 3.775 3.960 0.004 0.000 0.227 68 G HA3 -0.188 3.775 3.960 0.004 0.000 0.227 68 G C 0.516 175.408 174.900 -0.013 0.000 0.986 68 G CA -0.269 44.826 45.100 -0.008 0.000 0.651 68 G HN 0.829 nan 8.290 nan 0.000 0.523 69 G N -0.536 108.253 108.800 -0.019 0.000 2.580 69 G HA2 0.560 4.523 3.960 0.004 0.000 0.278 69 G HA3 0.560 4.523 3.960 0.004 0.000 0.278 69 G C -0.056 174.819 174.900 -0.041 0.000 1.212 69 G CA 0.496 45.575 45.100 -0.035 0.000 0.939 69 G HN 0.885 nan 8.290 nan 0.000 0.513 70 S N 1.947 117.605 115.700 -0.070 0.000 2.718 70 S HA 0.434 4.907 4.470 0.004 0.000 0.294 70 S C -2.547 171.981 174.600 -0.121 0.000 1.157 70 S CA -0.687 57.474 58.200 -0.064 0.000 1.121 70 S CB 1.944 65.119 63.200 -0.042 0.000 1.015 70 S HN 0.512 nan 8.310 nan 0.000 0.479 71 P HA 0.147 nan 4.420 nan 0.000 0.268 71 P C -0.393 176.901 177.300 -0.011 0.000 1.204 71 P CA -0.237 62.813 63.100 -0.084 0.000 0.768 71 P CB 0.172 31.886 31.700 0.023 0.000 0.842 72 F N 1.215 121.239 119.950 0.124 0.000 2.629 72 F HA 0.020 4.550 4.527 0.004 0.000 0.369 72 F C 1.586 177.486 175.800 0.168 0.000 1.125 72 F CA 0.636 58.711 58.000 0.125 0.000 1.330 72 F CB 0.075 39.214 39.000 0.232 0.000 1.071 72 F HN 0.362 nan 8.300 nan 0.000 0.595 73 S N -0.580 115.187 115.700 0.113 0.000 3.022 73 S HA 0.237 4.710 4.470 0.004 0.000 0.247 73 S C -0.555 173.907 174.600 -0.231 0.000 0.845 73 S CA -0.252 57.959 58.200 0.018 0.000 1.104 73 S CB -0.125 63.121 63.200 0.078 0.000 1.228 73 S HN 0.723 nan 8.310 nan 0.000 0.532 74 T N -1.069 113.093 114.554 -0.653 0.000 2.923 74 T HA 0.634 4.987 4.350 0.004 0.000 0.311 74 T C 0.612 174.720 174.700 -0.986 0.000 1.183 74 T CA -0.838 60.927 62.100 -0.558 0.000 1.020 74 T CB 1.088 69.772 68.868 -0.307 0.000 1.165 74 T HN -0.063 nan 8.240 nan 0.000 0.482 75 L N 1.386 122.316 121.223 -0.488 0.000 2.043 75 L HA -0.036 4.307 4.340 0.004 0.000 0.212 75 L C 2.796 179.537 176.870 -0.215 0.000 1.075 75 L CA 1.821 56.527 54.840 -0.223 0.000 0.752 75 L CB -0.644 41.407 42.059 -0.013 0.000 0.891 75 L HN 0.805 nan 8.230 nan 0.000 0.432 76 K N -0.287 119.984 120.400 -0.214 0.000 2.009 76 K HA -0.231 4.092 4.320 0.004 0.000 0.210 76 K C 2.059 178.535 176.600 -0.206 0.000 1.049 76 K CA 1.900 58.093 56.287 -0.156 0.000 0.929 76 K CB -0.064 32.360 32.500 -0.126 0.000 0.714 76 K HN 0.402 nan 8.250 nan 0.000 0.440 77 E N -0.413 119.597 120.200 -0.318 0.000 2.110 77 E HA -0.167 4.186 4.350 0.004 0.000 0.193 77 E C 1.911 178.275 176.600 -0.394 0.000 0.988 77 E CA 1.391 57.551 56.400 -0.400 0.000 0.804 77 E CB -0.159 29.322 29.700 -0.365 0.000 0.745 77 E HN 0.356 nan 8.360 nan 0.000 0.458 78 F N 0.682 120.498 119.950 -0.223 0.000 2.134 78 F HA -0.206 4.324 4.527 0.005 0.000 0.299 78 F C 2.284 177.971 175.800 -0.187 0.000 1.097 78 F CA 0.288 58.173 58.000 -0.191 0.000 1.264 78 F CB -0.157 38.801 39.000 -0.070 0.000 1.001 78 F HN 0.008 nan 8.300 nan 0.000 0.479 79 L N 0.140 121.386 121.223 0.039 0.000 2.027 79 L HA -0.197 4.145 4.340 0.004 0.000 0.206 79 L C 2.356 179.193 176.870 -0.055 0.000 1.074 79 L CA 1.428 56.265 54.840 -0.004 0.000 0.745 79 L CB -0.604 41.453 42.059 -0.004 0.000 0.898 79 L HN 0.150 nan 8.230 nan 0.000 0.433 80 E N 0.151 120.289 120.200 -0.105 0.000 2.130 80 E HA -0.256 4.097 4.350 0.004 0.000 0.196 80 E C 1.505 178.032 176.600 -0.122 0.000 0.998 80 E CA 1.864 58.195 56.400 -0.115 0.000 0.806 80 E CB -0.110 29.499 29.700 -0.152 0.000 0.738 80 E HN 0.565 nan 8.360 nan 0.000 0.459 81 N N -0.561 118.019 118.700 -0.201 0.000 2.322 81 N HA 0.128 4.871 4.740 0.004 0.000 0.181 81 N C -0.277 175.166 175.510 -0.112 0.000 1.088 81 N CA 0.209 53.162 53.050 -0.161 0.000 0.885 81 N CB 0.701 38.948 38.487 -0.399 0.000 1.013 81 N HN 0.010 nan 8.380 nan 0.000 0.472 82 A N 0.366 123.096 122.820 -0.151 0.000 2.388 82 A HA 0.344 4.667 4.320 0.004 0.000 0.257 82 A C 1.050 178.605 177.584 -0.049 0.000 1.095 82 A CA -0.296 51.612 52.037 -0.215 0.000 0.791 82 A CB 0.299 19.221 19.000 -0.129 0.000 1.029 82 A HN 0.297 nan 8.150 nan 0.000 0.489 83 S N 0.878 116.582 115.700 0.007 0.000 2.517 83 S HA 0.106 4.579 4.470 0.004 0.000 0.214 83 S C 0.429 175.041 174.600 0.021 0.000 0.991 83 S CA 0.143 58.397 58.200 0.090 0.000 0.906 83 S CB -0.358 62.958 63.200 0.194 0.000 0.789 83 S HN 0.445 nan 8.310 nan 0.000 0.513 84 V N 2.851 122.751 119.914 -0.024 0.000 2.572 84 V HA 0.227 4.350 4.120 0.004 0.000 0.291 84 V C 0.267 176.349 176.094 -0.020 0.000 1.039 84 V CA 0.017 62.291 62.300 -0.042 0.000 1.055 84 V CB 0.710 32.490 31.823 -0.073 0.000 0.969 84 V HN 0.425 nan 8.190 nan 0.000 0.482 85 E N 3.452 123.645 120.200 -0.012 0.000 2.214 85 E HA 0.533 4.886 4.350 0.004 0.000 0.274 85 E C -0.555 176.050 176.600 0.008 0.000 0.977 85 E CA -0.611 55.789 56.400 -0.001 0.000 0.827 85 E CB 1.752 31.451 29.700 -0.002 0.000 1.130 85 E HN 0.879 nan 8.360 nan 0.000 0.394 86 E N 0.533 120.741 120.200 0.013 0.000 2.312 86 E HA 0.785 5.138 4.350 0.004 0.000 0.267 86 E C -1.500 175.111 176.600 0.017 0.000 0.894 86 E CA -1.260 55.153 56.400 0.022 0.000 0.773 86 E CB 1.964 31.684 29.700 0.033 0.000 1.241 86 E HN 0.372 nan 8.360 nan 0.000 0.432 87 A N 2.468 125.299 122.820 0.019 0.000 2.449 87 A HA 0.630 4.952 4.320 0.004 0.000 0.302 87 A C -2.600 174.997 177.584 0.022 0.000 1.048 87 A CA -1.507 50.535 52.037 0.009 0.000 0.708 87 A CB 1.047 20.040 19.000 -0.012 0.000 1.274 87 A HN 0.620 nan 8.150 nan 0.000 0.410 88 P HA 0.159 nan 4.420 nan 0.000 0.272 88 P C -1.188 176.111 177.300 -0.001 0.000 1.223 88 P CA 0.069 63.190 63.100 0.034 0.000 0.784 88 P CB 0.391 32.108 31.700 0.028 0.000 0.923 89 Y N 1.640 121.828 120.300 -0.186 0.000 2.404 89 Y HA 0.196 4.749 4.550 0.005 0.000 0.344 89 Y C 1.495 177.243 175.900 -0.254 0.000 0.995 89 Y CA 0.846 58.736 58.100 -0.350 0.000 1.201 89 Y CB 0.779 38.701 38.460 -0.897 0.000 1.151 89 Y HN 0.532 nan 8.280 nan 0.000 0.517 90 T N 1.185 115.535 114.554 -0.340 0.000 3.321 90 T HA 0.271 4.624 4.350 0.004 0.000 0.251 90 T C 0.079 174.597 174.700 -0.303 0.000 0.999 90 T CA -0.379 61.597 62.100 -0.207 0.000 1.186 90 T CB -0.001 68.788 68.868 -0.131 0.000 1.163 90 T HN 0.250 nan 8.240 nan 0.000 0.399 91 K N 3.209 123.387 120.400 -0.370 0.000 2.298 91 K HA 0.415 4.737 4.320 0.004 0.000 0.280 91 K C -2.609 173.674 176.600 -0.528 0.000 1.032 91 K CA -1.720 54.377 56.287 -0.318 0.000 0.958 91 K CB 0.640 33.004 32.500 -0.227 0.000 0.978 91 K HN 0.288 nan 8.250 nan 0.000 0.472 92 P HA 0.141 nan 4.420 nan 0.000 0.270 92 P C -0.848 176.368 177.300 -0.140 0.000 1.223 92 P CA -0.155 62.858 63.100 -0.145 0.000 0.785 92 P CB 0.530 32.249 31.700 0.032 0.000 0.923 93 K N 0.179 120.613 120.400 0.057 0.000 2.426 93 K HA 0.442 4.765 4.320 0.004 0.000 0.251 93 K C -0.484 176.184 176.600 0.113 0.000 0.941 93 K CA -0.558 55.762 56.287 0.054 0.000 0.808 93 K CB 1.265 33.814 32.500 0.080 0.000 1.265 93 K HN 0.321 nan 8.250 nan 0.000 0.432 94 T N 2.236 116.830 114.554 0.068 0.000 2.855 94 T HA -0.048 4.304 4.350 0.004 0.000 0.322 94 T C 1.261 176.017 174.700 0.094 0.000 1.088 94 T CA -0.223 61.920 62.100 0.072 0.000 1.104 94 T CB 0.274 69.172 68.868 0.049 0.000 0.996 94 T HN 0.586 nan 8.240 nan 0.000 0.549 95 M N 1.098 120.758 119.600 0.100 0.000 2.159 95 M HA -0.088 4.394 4.480 0.004 0.000 0.263 95 M C 1.500 177.869 176.300 0.114 0.000 1.063 95 M CA 1.573 56.942 55.300 0.114 0.000 1.110 95 M CB -0.718 31.973 32.600 0.151 0.000 1.374 95 M HN 0.547 nan 8.290 nan 0.000 0.411 96 D N -0.202 120.260 120.400 0.104 0.000 2.106 96 D HA -0.212 4.431 4.640 0.004 0.000 0.191 96 D C 2.017 178.357 176.300 0.066 0.000 0.997 96 D CA 1.615 55.670 54.000 0.092 0.000 0.834 96 D CB -0.388 40.448 40.800 0.060 0.000 0.956 96 D HN 0.535 nan 8.370 nan 0.000 0.448 97 Q N -0.173 119.658 119.800 0.052 0.000 2.050 97 Q HA -0.085 4.257 4.340 0.004 0.000 0.202 97 Q C 2.575 178.593 176.000 0.030 0.000 0.980 97 Q CA 0.809 56.633 55.803 0.035 0.000 0.840 97 Q CB -0.174 28.580 28.738 0.026 0.000 0.898 97 Q HN 0.303 nan 8.270 nan 0.000 0.424 98 L N -0.203 121.046 121.223 0.044 0.000 2.079 98 L HA -0.211 4.132 4.340 0.004 0.000 0.210 98 L C 2.461 179.312 176.870 -0.032 0.000 1.081 98 L CA 0.715 55.568 54.840 0.022 0.000 0.752 98 L CB -0.395 41.688 42.059 0.041 0.000 0.896 98 L HN 0.339 nan 8.230 nan 0.000 0.433 99 M N -0.650 118.937 119.600 -0.023 0.000 2.156 99 M HA -0.148 4.335 4.480 0.004 0.000 0.264 99 M C 2.153 178.429 176.300 -0.041 0.000 1.067 99 M CA 1.559 56.817 55.300 -0.070 0.000 1.131 99 M CB -0.802 31.807 32.600 0.014 0.000 1.368 99 M HN 0.217 nan 8.290 nan 0.000 0.416 100 E N 0.454 120.659 120.200 0.008 0.000 2.058 100 E HA -0.246 4.106 4.350 0.004 0.000 0.194 100 E C 1.577 178.172 176.600 -0.008 0.000 0.997 100 E CA 1.745 58.154 56.400 0.015 0.000 0.801 100 E CB -0.130 29.585 29.700 0.025 0.000 0.746 100 E HN 0.473 nan 8.360 nan 0.000 0.450 101 D N 0.247 120.638 120.400 -0.015 0.000 2.178 101 D HA -0.156 4.487 4.640 0.004 0.000 0.201 101 D C 1.867 178.146 176.300 -0.035 0.000 0.980 101 D CA 0.651 54.639 54.000 -0.020 0.000 0.842 101 D CB -0.038 40.755 40.800 -0.011 0.000 0.948 101 D HN 0.122 nan 8.370 nan 0.000 0.472 102 L N -0.207 120.976 121.223 -0.065 0.000 2.005 102 L HA -0.129 4.213 4.340 0.004 0.000 0.207 102 L C 2.276 179.097 176.870 -0.081 0.000 1.072 102 L CA 1.023 55.809 54.840 -0.090 0.000 0.744 102 L CB -0.348 41.559 42.059 -0.254 0.000 0.895 102 L HN 0.045 nan 8.230 nan 0.000 0.433 103 V N 0.275 120.153 119.914 -0.060 0.000 2.295 103 V HA -0.240 3.882 4.120 0.004 0.000 0.246 103 V C 2.700 178.781 176.094 -0.021 0.000 1.049 103 V CA 1.918 64.220 62.300 0.003 0.000 1.024 103 V CB -1.298 30.560 31.823 0.058 0.000 0.648 103 V HN 0.664 nan 8.190 nan 0.000 0.447 104 G N -0.717 108.067 108.800 -0.028 0.000 2.442 104 G HA2 -0.261 3.702 3.960 0.004 0.000 0.219 104 G HA3 -0.261 3.702 3.960 0.004 0.000 0.219 104 G C 1.672 176.522 174.900 -0.084 0.000 1.141 104 G CA 1.658 46.736 45.100 -0.037 0.000 0.763 104 G HN 0.494 nan 8.290 nan 0.000 0.554 105 T N 1.044 115.518 114.554 -0.133 0.000 2.896 105 T HA 0.063 4.416 4.350 0.004 0.000 0.263 105 T C 2.424 176.871 174.700 -0.420 0.000 1.050 105 T CA 0.571 62.515 62.100 -0.260 0.000 1.140 105 T CB -0.113 68.595 68.868 -0.267 0.000 0.877 105 T HN 0.153 nan 8.240 nan 0.000 0.457 106 L N 0.682 121.685 121.223 -0.366 0.000 2.141 106 L HA -0.063 4.279 4.340 0.004 0.000 0.209 106 L C 2.664 179.435 176.870 -0.166 0.000 1.094 106 L CA 1.306 55.954 54.840 -0.319 0.000 0.763 106 L CB -0.462 41.531 42.059 -0.109 0.000 0.908 106 L HN 0.294 nan 8.230 nan 0.000 0.437 107 E N 0.115 120.258 120.200 -0.094 0.000 2.072 107 E HA -0.247 4.105 4.350 0.004 0.000 0.191 107 E C 2.230 178.804 176.600 -0.044 0.000 0.985 107 E CA 1.052 57.430 56.400 -0.037 0.000 0.801 107 E CB -0.132 29.564 29.700 -0.007 0.000 0.750 107 E HN 0.390 nan 8.360 nan 0.000 0.452 108 L N 0.916 122.095 121.223 -0.072 0.000 2.012 108 L HA -0.229 4.114 4.340 0.004 0.000 0.210 108 L C 2.178 179.024 176.870 -0.041 0.000 1.073 108 L CA 1.304 56.115 54.840 -0.049 0.000 0.748 108 L CB -0.101 41.916 42.059 -0.069 0.000 0.891 108 L HN 0.164 nan 8.230 nan 0.000 0.431 109 L N -0.543 120.593 121.223 -0.145 0.000 2.027 109 L HA -0.222 4.121 4.340 0.004 0.000 0.206 109 L C 2.861 179.650 176.870 -0.135 0.000 1.074 109 L CA 1.477 56.215 54.840 -0.169 0.000 0.745 109 L CB -0.554 41.268 42.059 -0.395 0.000 0.898 109 L HN 0.338 nan 8.230 nan 0.000 0.433 110 R N 0.284 120.712 120.500 -0.119 0.000 2.096 110 R HA -0.223 4.120 4.340 0.004 0.000 0.240 110 R C 1.757 178.112 176.300 0.092 0.000 1.139 110 R CA 2.288 58.376 56.100 -0.021 0.000 0.952 110 R CB -0.180 30.126 30.300 0.010 0.000 0.854 110 R HN 0.364 nan 8.270 nan 0.000 0.436 111 D N -0.060 120.389 120.400 0.083 0.000 2.194 111 D HA -0.096 4.547 4.640 0.004 0.000 0.204 111 D C 1.707 178.109 176.300 0.170 0.000 0.964 111 D CA 0.985 55.048 54.000 0.106 0.000 0.846 111 D CB -0.112 40.728 40.800 0.068 0.000 0.962 111 D HN 0.448 nan 8.370 nan 0.000 0.490 112 E N -0.203 120.134 120.200 0.228 0.000 2.150 112 E HA -0.157 4.196 4.350 0.004 0.000 0.193 112 E C 1.749 178.690 176.600 0.568 0.000 0.985 112 E CA 0.610 57.225 56.400 0.359 0.000 0.814 112 E CB -0.093 29.811 29.700 0.340 0.000 0.752 112 E HN 0.332 nan 8.360 nan 0.000 0.466 113 Y N 1.297 121.774 120.300 0.295 0.000 2.293 113 Y HA -0.140 4.413 4.550 0.004 0.000 0.291 113 Y C 2.373 178.339 175.900 0.111 0.000 1.137 113 Y CA 0.947 59.232 58.100 0.308 0.000 1.202 113 Y CB -0.334 38.283 38.460 0.262 0.000 0.990 113 Y HN -0.076 nan 8.280 nan 0.000 0.537 114 K N 0.496 121.043 120.400 0.246 0.000 2.103 114 K HA -0.228 4.095 4.320 0.004 0.000 0.207 114 K C 1.932 178.545 176.600 0.021 0.000 1.048 114 K CA 1.790 58.141 56.287 0.108 0.000 0.930 114 K CB -0.165 32.393 32.500 0.096 0.000 0.716 114 K HN 0.334 nan 8.250 nan 0.000 0.444 115 Q N -0.928 118.893 119.800 0.035 0.000 2.079 115 Q HA -0.020 4.322 4.340 0.004 0.000 0.200 115 Q C 2.137 177.971 176.000 -0.277 0.000 0.974 115 Q CA 1.410 57.185 55.803 -0.046 0.000 0.840 115 Q CB -0.188 28.580 28.738 0.051 0.000 0.898 115 Q HN 0.563 nan 8.270 nan 0.000 0.430 116 G N 0.601 109.037 108.800 -0.607 0.000 2.422 116 G HA2 -0.211 3.752 3.960 0.004 0.000 0.218 116 G HA3 -0.211 3.752 3.960 0.004 0.000 0.218 116 G C 1.367 175.889 174.900 -0.631 0.000 1.140 116 G CA 0.477 44.736 45.100 -1.401 0.000 0.775 116 G HN 0.216 nan 8.290 nan 0.000 0.545 117 I N 0.253 120.630 120.570 -0.321 0.000 2.202 117 I HA -0.119 4.053 4.170 0.004 0.000 0.242 117 I C 2.774 178.794 176.117 -0.161 0.000 1.091 117 I CA 1.231 62.422 61.300 -0.182 0.000 1.368 117 I CB -0.185 37.772 38.000 -0.072 0.000 1.058 117 I HN 0.207 nan 8.210 nan 0.000 0.410 118 E N 0.741 120.857 120.200 -0.140 0.000 2.051 118 E HA -0.250 4.102 4.350 0.004 0.000 0.192 118 E C 2.273 178.799 176.600 -0.123 0.000 0.991 118 E CA 1.125 57.463 56.400 -0.105 0.000 0.799 118 E CB -0.170 29.486 29.700 -0.074 0.000 0.748 118 E HN 0.396 nan 8.360 nan 0.000 0.449 119 L N 0.543 121.661 121.223 -0.175 0.000 2.051 119 L HA -0.259 4.084 4.340 0.004 0.000 0.214 119 L C 2.439 179.222 176.870 -0.145 0.000 1.076 119 L CA 1.488 56.229 54.840 -0.165 0.000 0.758 119 L CB -0.171 41.736 42.059 -0.253 0.000 0.890 119 L HN 0.206 nan 8.230 nan 0.000 0.433 120 T N -1.671 112.775 114.554 -0.181 0.000 3.035 120 T HA -0.137 4.216 4.350 0.004 0.000 0.259 120 T C 1.322 175.962 174.700 -0.100 0.000 1.078 120 T CA 1.037 63.051 62.100 -0.143 0.000 1.132 120 T CB 0.006 68.760 68.868 -0.189 0.000 0.900 120 T HN 0.423 nan 8.240 nan 0.000 0.480 121 D N 1.038 121.381 120.400 -0.095 0.000 2.097 121 D HA -0.028 4.614 4.640 0.004 0.000 0.195 121 D C 2.126 178.392 176.300 -0.056 0.000 0.989 121 D CA 1.270 55.229 54.000 -0.068 0.000 0.827 121 D CB 0.037 40.800 40.800 -0.061 0.000 0.966 121 D HN 0.253 nan 8.370 nan 0.000 0.456 122 K N -0.216 120.149 120.400 -0.058 0.000 2.288 122 K HA -0.046 4.277 4.320 0.004 0.000 0.201 122 K C 1.838 178.414 176.600 -0.041 0.000 1.048 122 K CA 0.632 56.892 56.287 -0.045 0.000 0.956 122 K CB 0.067 32.541 32.500 -0.043 0.000 0.746 122 K HN 0.165 nan 8.250 nan 0.000 0.461 123 E N -0.551 119.621 120.200 -0.048 0.000 2.435 123 E HA -0.022 4.331 4.350 0.004 0.000 0.195 123 E C 0.591 177.170 176.600 -0.036 0.000 1.029 123 E CA 0.438 56.814 56.400 -0.039 0.000 0.865 123 E CB 0.311 29.985 29.700 -0.043 0.000 0.833 123 E HN 0.403 nan 8.360 nan 0.000 0.510 124 G N 1.973 110.749 108.800 -0.040 0.000 2.153 124 G HA2 -0.274 3.689 3.960 0.004 0.000 0.252 124 G HA3 -0.274 3.689 3.960 0.004 0.000 0.252 124 G C -0.026 174.851 174.900 -0.038 0.000 0.994 124 G CA 0.432 45.511 45.100 -0.036 0.000 0.698 124 G HN 0.358 nan 8.290 nan 0.000 0.521 125 D N 0.850 121.223 120.400 -0.046 0.000 2.517 125 D HA 0.263 4.906 4.640 0.004 0.000 0.220 125 D C 1.407 177.675 176.300 -0.053 0.000 1.158 125 D CA -0.284 53.688 54.000 -0.046 0.000 0.992 125 D CB -0.132 40.639 40.800 -0.049 0.000 1.058 125 D HN 0.361 nan 8.370 nan 0.000 0.516 126 D N 1.904 122.277 120.400 -0.046 0.000 2.123 126 D HA -0.143 4.500 4.640 0.004 0.000 0.196 126 D C 1.927 178.193 176.300 -0.056 0.000 0.992 126 D CA 0.862 54.833 54.000 -0.048 0.000 0.833 126 D CB 0.555 41.332 40.800 -0.039 0.000 0.954 126 D HN 0.290 nan 8.370 nan 0.000 0.455 127 V N 1.353 121.236 119.914 -0.053 0.000 2.295 127 V HA -0.213 3.910 4.120 0.004 0.000 0.246 127 V C 2.628 178.674 176.094 -0.082 0.000 1.049 127 V CA 1.862 64.126 62.300 -0.060 0.000 1.024 127 V CB -0.688 31.107 31.823 -0.046 0.000 0.648 127 V HN 0.211 nan 8.190 nan 0.000 0.447 128 T N -0.074 114.434 114.554 -0.077 0.000 2.708 128 T HA -0.212 4.140 4.350 0.004 0.000 0.266 128 T C 1.929 176.554 174.700 -0.126 0.000 1.037 128 T CA 1.592 63.637 62.100 -0.092 0.000 1.146 128 T CB -0.535 68.294 68.868 -0.064 0.000 0.865 128 T HN 0.506 nan 8.240 nan 0.000 0.435 129 N N 1.143 119.774 118.700 -0.114 0.000 2.049 129 N HA -0.249 4.493 4.740 0.004 0.000 0.198 129 N C 1.719 177.161 175.510 -0.114 0.000 1.030 129 N CA 2.305 55.286 53.050 -0.114 0.000 0.870 129 N CB -0.316 38.118 38.487 -0.089 0.000 1.045 129 N HN 0.419 nan 8.380 nan 0.000 0.434 130 D N 0.107 120.441 120.400 -0.110 0.000 2.117 130 D HA -0.127 4.515 4.640 0.004 0.000 0.198 130 D C 2.362 178.556 176.300 -0.177 0.000 0.982 130 D CA 0.998 54.932 54.000 -0.111 0.000 0.828 130 D CB -0.146 40.601 40.800 -0.089 0.000 0.967 130 D HN 0.340 nan 8.370 nan 0.000 0.464 131 M N -0.483 118.967 119.600 -0.249 0.000 2.086 131 M HA -0.149 4.334 4.480 0.004 0.000 0.261 131 M C 1.488 177.390 176.300 -0.663 0.000 1.067 131 M CA 1.146 56.157 55.300 -0.482 0.000 1.116 131 M CB -0.044 32.299 32.600 -0.430 0.000 1.348 131 M HN 0.118 nan 8.290 nan 0.000 0.407 132 L N 0.725 121.730 121.223 -0.362 0.000 2.093 132 L HA -0.125 4.218 4.340 0.004 0.000 0.208 132 L C 2.197 179.087 176.870 0.034 0.000 1.085 132 L CA 1.668 56.414 54.840 -0.157 0.000 0.755 132 L CB -0.882 41.100 42.059 -0.128 0.000 0.904 132 L HN 0.371 nan 8.230 nan 0.000 0.435 133 I N -0.943 119.607 120.570 -0.034 0.000 2.179 133 I HA -0.327 3.846 4.170 0.004 0.000 0.242 133 I C 2.538 178.683 176.117 0.046 0.000 1.088 133 I CA 1.267 62.579 61.300 0.021 0.000 1.357 133 I CB -0.490 37.500 38.000 -0.016 0.000 1.051 133 I HN 0.226 nan 8.210 nan 0.000 0.409 134 A N 0.634 123.435 122.820 -0.030 0.000 1.933 134 A HA -0.177 4.146 4.320 0.004 0.000 0.218 134 A C 2.251 179.974 177.584 0.233 0.000 1.175 134 A CA 1.383 53.441 52.037 0.034 0.000 0.628 134 A CB -1.031 17.944 19.000 -0.043 0.000 0.814 134 A HN 0.413 nan 8.150 nan 0.000 0.444 135 F N -0.168 119.855 119.950 0.122 0.000 2.186 135 F HA -0.152 4.377 4.527 0.003 0.000 0.299 135 F C 2.419 178.300 175.800 0.135 0.000 1.090 135 F CA 1.310 59.404 58.000 0.157 0.000 1.307 135 F CB -0.043 39.178 39.000 0.368 0.000 1.019 135 F HN 0.252 nan 8.300 nan 0.000 0.489 136 K N 1.273 121.892 120.400 0.365 0.000 2.155 136 K HA -0.082 4.240 4.320 0.004 0.000 0.203 136 K C 2.166 178.857 176.600 0.152 0.000 1.052 136 K CA 1.005 57.424 56.287 0.220 0.000 0.948 136 K CB -0.212 32.418 32.500 0.216 0.000 0.728 136 K HN 0.114 nan 8.250 nan 0.000 0.448 137 A N 0.856 123.758 122.820 0.138 0.000 1.873 137 A HA -0.245 4.078 4.320 0.004 0.000 0.218 137 A C 2.261 179.894 177.584 0.082 0.000 1.193 137 A CA 2.415 54.506 52.037 0.091 0.000 0.629 137 A CB -1.234 17.808 19.000 0.071 0.000 0.826 137 A HN 0.515 nan 8.150 nan 0.000 0.447 138 S N -0.651 115.106 115.700 0.095 0.000 2.383 138 S HA -0.082 4.391 4.470 0.004 0.000 0.227 138 S C 1.936 176.622 174.600 0.143 0.000 1.026 138 S CA 1.230 59.458 58.200 0.046 0.000 0.981 138 S CB -0.581 62.643 63.200 0.040 0.000 0.818 138 S HN 0.467 nan 8.310 nan 0.000 0.472 139 I N 1.651 122.351 120.570 0.217 0.000 2.179 139 I HA -0.168 4.004 4.170 0.004 0.000 0.242 139 I C 2.211 178.453 176.117 0.209 0.000 1.088 139 I CA 1.550 63.012 61.300 0.270 0.000 1.357 139 I CB -0.559 37.520 38.000 0.132 0.000 1.051 139 I HN 0.266 nan 8.210 nan 0.000 0.409 140 D N 1.024 121.511 120.400 0.145 0.000 2.133 140 D HA -0.198 4.444 4.640 0.004 0.000 0.195 140 D C 2.160 178.571 176.300 0.184 0.000 0.997 140 D CA 1.232 55.315 54.000 0.139 0.000 0.840 140 D CB -0.227 40.630 40.800 0.096 0.000 0.947 140 D HN 0.249 nan 8.370 nan 0.000 0.452 141 K N -0.221 120.267 120.400 0.146 0.000 2.057 141 K HA -0.108 4.215 4.320 0.004 0.000 0.206 141 K C 2.052 178.714 176.600 0.103 0.000 1.050 141 K CA 0.760 57.156 56.287 0.182 0.000 0.935 141 K CB -0.112 32.385 32.500 -0.005 0.000 0.715 141 K HN 0.335 nan 8.250 nan 0.000 0.439 142 H N 0.601 119.740 119.070 0.115 0.000 2.389 142 H HA -0.033 4.526 4.556 0.004 0.000 0.299 142 H C 2.236 177.634 175.328 0.115 0.000 1.081 142 H CA 1.029 57.100 56.048 0.038 0.000 1.345 142 H CB -0.149 29.772 29.762 0.265 0.000 1.393 142 H HN 0.141 nan 8.280 nan 0.000 0.520 143 I N -0.133 120.621 120.570 0.307 0.000 2.226 143 I HA -0.292 3.881 4.170 0.004 0.000 0.245 143 I C 2.656 178.917 176.117 0.239 0.000 1.100 143 I CA 1.322 62.779 61.300 0.260 0.000 1.374 143 I CB -0.222 37.898 38.000 0.199 0.000 1.057 143 I HN 0.288 nan 8.210 nan 0.000 0.413 144 W N 1.575 122.915 121.300 0.068 0.000 2.379 144 W HA -0.200 4.462 4.660 0.003 0.000 0.307 144 W C 2.294 178.826 176.519 0.021 0.000 1.200 144 W CA 1.387 58.754 57.345 0.038 0.000 1.297 144 W CB -0.494 28.970 29.460 0.006 0.000 1.140 144 W HN -0.023 nan 8.180 nan 0.000 0.507 145 M N -0.620 118.553 119.600 -0.713 0.000 2.117 145 M HA -0.150 4.332 4.480 0.004 0.000 0.262 145 M C 2.184 178.188 176.300 -0.494 0.000 1.065 145 M CA 1.881 56.585 55.300 -0.993 0.000 1.114 145 M CB -1.058 30.973 32.600 -0.948 0.000 1.361 145 M HN -0.001 nan 8.290 nan 0.000 0.408 146 F N 0.330 120.219 119.950 -0.101 0.000 2.259 146 F HA -0.099 4.431 4.527 0.004 0.000 0.298 146 F C 2.518 178.364 175.800 0.076 0.000 1.088 146 F CA 0.753 58.749 58.000 -0.007 0.000 1.358 146 F CB -0.235 38.758 39.000 -0.012 0.000 1.040 146 F HN 0.019 nan 8.300 nan 0.000 0.505 147 K N 0.418 120.938 120.400 0.200 0.000 2.097 147 K HA -0.082 4.240 4.320 0.004 0.000 0.205 147 K C 2.313 178.991 176.600 0.130 0.000 1.050 147 K CA 1.050 57.439 56.287 0.170 0.000 0.938 147 K CB -0.438 32.161 32.500 0.166 0.000 0.718 147 K HN 0.220 nan 8.250 nan 0.000 0.442 148 A N 1.055 123.902 122.820 0.046 0.000 1.933 148 A HA -0.188 4.135 4.320 0.004 0.000 0.218 148 A C 1.969 179.594 177.584 0.069 0.000 1.175 148 A CA 1.187 53.241 52.037 0.027 0.000 0.628 148 A CB -0.708 18.221 19.000 -0.118 0.000 0.814 148 A HN 0.359 nan 8.150 nan 0.000 0.444 149 F N 0.497 120.422 119.950 -0.041 0.000 2.171 149 F HA -0.087 4.443 4.527 0.005 0.000 0.300 149 F C 1.592 177.418 175.800 0.044 0.000 1.090 149 F CA 1.602 59.609 58.000 0.012 0.000 1.293 149 F CB -0.076 38.964 39.000 0.067 0.000 1.013 149 F HN 0.128 nan 8.300 nan 0.000 0.486 150 L N -0.331 120.992 121.223 0.165 0.000 2.591 150 L HA 0.249 4.591 4.340 0.004 0.000 0.228 150 L C 1.668 178.539 176.870 0.003 0.000 1.133 150 L CA 0.595 55.472 54.840 0.062 0.000 0.880 150 L CB -0.845 41.305 42.059 0.151 0.000 1.033 150 L HN 0.381 nan 8.230 nan 0.000 0.450 151 G N 0.677 109.482 108.800 0.008 0.000 2.132 151 G HA2 -0.256 3.707 3.960 0.004 0.000 0.234 151 G HA3 -0.256 3.707 3.960 0.004 0.000 0.234 151 G C 0.045 174.970 174.900 0.042 0.000 0.989 151 G CA -0.071 45.034 45.100 0.009 0.000 0.676 151 G HN 0.389 nan 8.290 nan 0.000 0.522 152 K N 0.124 120.565 120.400 0.069 0.000 2.156 152 K HA 0.795 5.117 4.320 0.004 0.000 0.254 152 K C 0.612 177.278 176.600 0.110 0.000 0.950 152 K CA -0.164 56.170 56.287 0.079 0.000 0.849 152 K CB 1.916 34.464 32.500 0.080 0.000 1.100 152 K HN 0.528 nan 8.250 nan 0.000 0.434 153 A N 2.555 125.437 122.820 0.103 0.000 2.386 153 A HA 0.230 4.552 4.320 0.004 0.000 0.248 153 A C -1.651 176.015 177.584 0.138 0.000 1.082 153 A CA -1.158 50.953 52.037 0.124 0.000 0.789 153 A CB -0.222 18.828 19.000 0.083 0.000 1.025 153 A HN 0.550 nan 8.150 nan 0.000 0.490 154 P HA -0.092 nan 4.420 nan 0.000 0.219 154 P C 0.551 177.921 177.300 0.118 0.000 1.146 154 P CA 1.266 64.475 63.100 0.181 0.000 0.808 154 P CB 0.092 31.894 31.700 0.170 0.000 0.779 155 L N -1.802 119.472 121.223 0.083 0.000 3.069 155 L HA 0.229 4.572 4.340 0.004 0.000 0.271 155 L C 0.998 177.899 176.870 0.051 0.000 1.201 155 L CA -0.344 54.532 54.840 0.061 0.000 1.015 155 L CB 0.050 42.135 42.059 0.044 0.000 1.371 155 L HN 0.071 nan 8.230 nan 0.000 0.574 156 E N 0.000 120.234 120.200 0.056 0.000 2.725 156 E HA 0.000 4.353 4.350 0.004 0.000 0.291 156 E CA 0.000 56.428 56.400 0.046 0.000 0.976 156 E CB 0.000 29.726 29.700 0.043 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440