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 1gn4_1_C DATA FIRST_RESID 2 DATA SEQUENCE AEYTLPDLDW DYGALEPHIS GQINELHHSK HHATYVKGAN DAVAKLEEAR DATA SEQUENCE AKEDHSAILL NEKNLAFNLA GHVNHTIWWK NLSPNGGDKP TGELAAAIAD DATA SEQUENCE AFGSFDKFRA QFHAAATTVQ GSGWAALGWD TLGNKLLIFQ VYDEQTNFPL DATA SEQUENCE GIVPLLLLDM WEHAFYLQYK NVKVDFAKAF WNVVNWADVQ SRYAAATS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.485 177.584 -0.165 0.000 1.274 2 A CA 0.000 51.976 52.037 -0.102 0.000 0.836 2 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 3 E N -0.514 119.622 120.200 -0.107 0.000 2.280 3 E HA 0.526 4.876 4.350 0.000 0.000 0.264 3 E C -1.351 175.200 176.600 -0.081 0.000 1.064 3 E CA -0.275 56.066 56.400 -0.100 0.000 0.900 3 E CB 0.813 30.506 29.700 -0.012 0.000 1.123 3 E HN 0.431 nan 8.360 nan 0.000 0.418 4 Y N 0.148 120.487 120.300 0.065 0.000 2.307 4 Y HA 0.225 4.775 4.550 0.000 0.000 0.324 4 Y C 0.924 176.845 175.900 0.035 0.000 1.238 4 Y CA -0.122 58.047 58.100 0.116 0.000 1.280 4 Y CB 1.479 40.051 38.460 0.187 0.000 1.248 4 Y HN 0.420 nan 8.280 nan 0.000 0.508 5 T N -0.359 114.323 114.554 0.213 0.000 2.843 5 T HA 0.449 4.799 4.350 0.000 0.000 0.302 5 T C -1.484 173.208 174.700 -0.014 0.000 1.232 5 T CA -1.061 61.066 62.100 0.046 0.000 1.009 5 T CB 1.167 70.061 68.868 0.044 0.000 1.254 5 T HN 0.447 nan 8.240 nan 0.000 0.504 6 L N 3.372 124.524 121.223 -0.118 0.000 2.361 6 L HA 0.465 4.806 4.340 0.000 0.000 0.278 6 L C -1.971 174.879 176.870 -0.034 0.000 1.113 6 L CA -1.336 53.379 54.840 -0.208 0.000 0.849 6 L CB 0.138 41.996 42.059 -0.335 0.000 1.155 6 L HN 0.549 nan 8.230 nan 0.000 0.452 7 P HA 0.178 nan 4.420 nan 0.000 0.278 7 P C -1.008 176.375 177.300 0.137 0.000 1.238 7 P CA -0.460 62.735 63.100 0.159 0.000 0.794 7 P CB 0.908 32.792 31.700 0.306 0.000 0.955 8 D N 0.953 121.366 120.400 0.022 0.000 2.398 8 D HA 0.287 4.927 4.640 0.000 0.000 0.247 8 D C 0.508 176.630 176.300 -0.298 0.000 1.227 8 D CA -0.106 53.836 54.000 -0.097 0.000 0.980 8 D CB 0.942 41.675 40.800 -0.112 0.000 1.106 8 D HN 0.218 nan 8.370 nan 0.000 0.493 9 L N 0.473 121.356 121.223 -0.567 0.000 2.365 9 L HA 0.204 4.544 4.340 0.000 0.000 0.267 9 L C 0.776 177.271 176.870 -0.625 0.000 1.033 9 L CA -0.615 53.712 54.840 -0.855 0.000 0.802 9 L CB 0.926 42.183 42.059 -1.336 0.000 1.267 9 L HN 0.209 nan 8.230 nan 0.000 0.457 10 D N 0.569 120.528 120.400 -0.735 0.000 2.342 10 D HA 0.132 4.772 4.640 0.000 0.000 0.221 10 D C -0.578 175.620 176.300 -0.170 0.000 1.101 10 D CA 0.404 54.198 54.000 -0.344 0.000 0.837 10 D CB 0.277 40.982 40.800 -0.159 0.000 0.938 10 D HN 0.362 nan 8.370 nan 0.000 0.508 11 W N -0.486 120.714 121.300 -0.166 0.000 3.153 11 W HA 0.312 4.972 4.660 -0.000 0.000 0.316 11 W C -1.226 175.141 176.519 -0.253 0.000 1.255 11 W CA -0.844 56.410 57.345 -0.151 0.000 1.192 11 W CB 0.301 29.709 29.460 -0.086 0.000 1.400 11 W HN -0.378 nan 8.180 nan 0.000 0.568 12 D N 1.220 121.722 120.400 0.170 0.000 2.350 12 D HA 0.059 4.699 4.640 0.000 0.000 0.249 12 D C 1.026 177.426 176.300 0.167 0.000 1.119 12 D CA 0.170 54.158 54.000 -0.021 0.000 0.886 12 D CB 1.089 41.905 40.800 0.027 0.000 1.195 12 D HN 0.246 nan 8.370 nan 0.000 0.437 13 Y N 1.215 121.624 120.300 0.182 0.000 2.219 13 Y HA -0.199 4.352 4.550 0.000 0.000 0.283 13 Y C 2.443 178.453 175.900 0.184 0.000 1.191 13 Y CA 1.332 59.560 58.100 0.214 0.000 1.199 13 Y CB -0.661 37.877 38.460 0.129 0.000 0.972 13 Y HN 0.539 nan 8.280 nan 0.000 0.527 14 G N -1.000 107.958 108.800 0.263 0.000 2.511 14 G HA2 0.000 3.961 3.960 0.000 0.000 0.217 14 G HA3 0.000 3.961 3.960 0.000 0.000 0.217 14 G C 1.905 176.864 174.900 0.099 0.000 1.133 14 G CA 0.530 45.729 45.100 0.166 0.000 0.792 14 G HN 0.482 nan 8.290 nan 0.000 0.539 15 A N 0.886 123.749 122.820 0.071 0.000 2.042 15 A HA -0.050 4.271 4.320 0.000 0.000 0.222 15 A C 2.080 179.585 177.584 -0.131 0.000 1.167 15 A CA 1.232 53.240 52.037 -0.049 0.000 0.649 15 A CB -0.315 18.632 19.000 -0.088 0.000 0.809 15 A HN 0.419 nan 8.150 nan 0.000 0.457 16 L N -0.130 121.023 121.223 -0.117 0.000 2.653 16 L HA 0.132 4.472 4.340 0.000 0.000 0.231 16 L C -0.000 176.937 176.870 0.112 0.000 1.153 16 L CA -0.483 54.321 54.840 -0.060 0.000 0.933 16 L CB -0.295 41.678 42.059 -0.144 0.000 1.175 16 L HN 0.244 nan 8.230 nan 0.000 0.473 17 E N 2.642 122.886 120.200 0.073 0.000 2.392 17 E HA 0.045 4.395 4.350 0.000 0.000 0.264 17 E C -1.539 175.065 176.600 0.007 0.000 1.024 17 E CA -1.034 55.396 56.400 0.050 0.000 0.903 17 E CB 0.797 30.519 29.700 0.037 0.000 0.963 17 E HN 0.041 nan 8.360 nan 0.000 0.432 18 P HA 0.092 nan 4.420 nan 0.000 0.261 18 P C 0.250 177.408 177.300 -0.237 0.000 1.352 18 P CA 0.359 63.342 63.100 -0.195 0.000 0.891 18 P CB 0.184 31.737 31.700 -0.245 0.000 1.383 19 H N -0.012 119.130 119.070 0.120 0.000 2.363 19 H HA 0.202 4.758 4.556 0.000 0.000 0.301 19 H C 0.867 176.399 175.328 0.340 0.000 1.074 19 H CA 0.957 57.130 56.048 0.208 0.000 1.354 19 H CB 0.048 29.884 29.762 0.123 0.000 1.397 19 H HN 0.133 nan 8.280 nan 0.000 0.516 20 I N -0.106 120.694 120.570 0.384 0.000 2.619 20 I HA 0.114 4.285 4.170 0.000 0.000 0.292 20 I C -0.219 176.085 176.117 0.313 0.000 1.100 20 I CA -0.816 60.764 61.300 0.467 0.000 1.043 20 I CB 2.077 40.389 38.000 0.520 0.000 1.239 20 I HN 0.110 nan 8.210 nan 0.000 0.420 21 S N 3.510 119.378 115.700 0.280 0.000 2.589 21 S HA 0.218 4.688 4.470 0.000 0.000 0.265 21 S C 1.293 176.030 174.600 0.229 0.000 1.342 21 S CA 0.355 58.673 58.200 0.197 0.000 1.005 21 S CB 1.317 64.609 63.200 0.154 0.000 0.909 21 S HN 0.843 nan 8.310 nan 0.000 0.555 22 G N 0.253 109.165 108.800 0.186 0.000 2.511 22 G HA2 -0.057 3.903 3.960 0.000 0.000 0.217 22 G HA3 -0.057 3.903 3.960 0.000 0.000 0.217 22 G C 1.306 176.305 174.900 0.165 0.000 1.133 22 G CA 0.564 45.796 45.100 0.220 0.000 0.792 22 G HN 0.806 nan 8.290 nan 0.000 0.539 23 Q N -0.195 119.681 119.800 0.126 0.000 2.083 23 Q HA 0.042 4.383 4.340 0.000 0.000 0.198 23 Q C 2.458 178.512 176.000 0.091 0.000 0.969 23 Q CA 0.640 56.486 55.803 0.071 0.000 0.838 23 Q CB -0.151 28.629 28.738 0.070 0.000 0.900 23 Q HN 0.500 nan 8.270 nan 0.000 0.436 24 I N 1.443 122.112 120.570 0.166 0.000 2.163 24 I HA -0.343 3.827 4.170 0.000 0.000 0.243 24 I C 1.864 178.189 176.117 0.348 0.000 1.085 24 I CA 1.143 62.579 61.300 0.227 0.000 1.347 24 I CB -0.394 37.772 38.000 0.276 0.000 1.044 24 I HN 0.296 nan 8.210 nan 0.000 0.408 25 N N 0.531 119.480 118.700 0.415 0.000 2.142 25 N HA -0.230 4.510 4.740 0.000 0.000 0.186 25 N C 1.755 177.353 175.510 0.147 0.000 1.023 25 N CA 1.289 54.670 53.050 0.553 0.000 0.852 25 N CB -0.364 38.487 38.487 0.607 0.000 0.998 25 N HN 0.454 nan 8.380 nan 0.000 0.424 26 E N 0.533 120.564 120.200 -0.283 0.000 2.150 26 E HA -0.043 4.307 4.350 0.000 0.000 0.193 26 E C 1.878 178.334 176.600 -0.240 0.000 0.985 26 E CA 0.499 56.372 56.400 -0.879 0.000 0.814 26 E CB 0.045 29.352 29.700 -0.656 0.000 0.752 26 E HN 0.272 nan 8.360 nan 0.000 0.466 27 L N -0.608 120.609 121.223 -0.009 0.000 2.102 27 L HA -0.081 4.260 4.340 0.000 0.000 0.202 27 L C 2.453 179.453 176.870 0.217 0.000 1.076 27 L CA 1.124 55.993 54.840 0.048 0.000 0.761 27 L CB -0.488 41.612 42.059 0.068 0.000 0.921 27 L HN 0.307 nan 8.230 nan 0.000 0.444 28 H N -1.084 118.171 119.070 0.307 0.000 2.252 28 H HA -0.291 4.265 4.556 0.000 0.000 0.292 28 H C 2.451 178.121 175.328 0.569 0.000 1.082 28 H CA 2.110 58.454 56.048 0.492 0.000 1.229 28 H CB 0.085 30.342 29.762 0.825 0.000 1.353 28 H HN 0.309 nan 8.280 nan 0.000 0.488 29 H N -0.505 118.956 119.070 0.652 0.000 2.270 29 H HA -0.143 4.414 4.556 0.000 0.000 0.299 29 H C 2.625 178.074 175.328 0.202 0.000 1.077 29 H CA 1.686 58.000 56.048 0.444 0.000 1.294 29 H CB -0.086 29.674 29.762 -0.004 0.000 1.371 29 H HN 0.429 nan 8.280 nan 0.000 0.491 30 S N -0.039 115.714 115.700 0.089 0.000 2.382 30 S HA -0.082 4.388 4.470 0.000 0.000 0.228 30 S C 1.853 176.395 174.600 -0.096 0.000 1.027 30 S CA 0.905 59.075 58.200 -0.050 0.000 0.991 30 S CB 0.147 63.330 63.200 -0.028 0.000 0.823 30 S HN 0.262 nan 8.310 nan 0.000 0.469 31 K N 0.395 120.739 120.400 -0.094 0.000 2.230 31 K HA 0.240 4.560 4.320 0.000 0.000 0.219 31 K C 2.212 178.649 176.600 -0.271 0.000 1.033 31 K CA 0.836 56.985 56.287 -0.229 0.000 0.937 31 K CB -1.394 30.900 32.500 -0.344 0.000 1.018 31 K HN 0.416 nan 8.250 nan 0.000 0.463 32 H N 0.966 119.951 119.070 -0.141 0.000 2.257 32 H HA -0.197 4.359 4.556 0.000 0.000 0.292 32 H C 2.243 177.389 175.328 -0.303 0.000 1.075 32 H CA 2.181 58.051 56.048 -0.297 0.000 1.212 32 H CB -0.761 28.809 29.762 -0.319 0.000 1.354 32 H HN 0.480 nan 8.280 nan 0.000 0.497 33 H N 0.327 119.339 119.070 -0.097 0.000 2.426 33 H HA -0.103 4.453 4.556 0.000 0.000 0.298 33 H C 2.086 177.357 175.328 -0.095 0.000 1.107 33 H CA 0.821 56.821 56.048 -0.080 0.000 1.298 33 H CB 0.165 30.006 29.762 0.130 0.000 1.377 33 H HN 0.392 nan 8.280 nan 0.000 0.519 34 A N -0.583 122.189 122.820 -0.079 0.000 2.067 34 A HA -0.075 4.245 4.320 0.000 0.000 0.217 34 A C 2.342 179.847 177.584 -0.131 0.000 1.156 34 A CA 1.370 53.292 52.037 -0.191 0.000 0.683 34 A CB -0.414 18.467 19.000 -0.199 0.000 0.808 34 A HN 0.439 nan 8.150 nan 0.000 0.455 35 T N -1.217 113.244 114.554 -0.154 0.000 2.812 35 T HA -0.081 4.269 4.350 0.000 0.000 0.264 35 T C 1.688 176.346 174.700 -0.070 0.000 1.042 35 T CA 1.312 63.320 62.100 -0.152 0.000 1.140 35 T CB -0.375 68.330 68.868 -0.272 0.000 0.870 35 T HN 0.485 nan 8.240 nan 0.000 0.445 36 Y N 1.543 121.803 120.300 -0.067 0.000 2.097 36 Y HA -0.122 4.428 4.550 0.000 0.000 0.282 36 Y C 2.644 178.487 175.900 -0.096 0.000 1.152 36 Y CA -0.108 57.942 58.100 -0.083 0.000 1.136 36 Y CB -1.193 37.207 38.460 -0.099 0.000 0.975 36 Y HN -0.015 nan 8.280 nan 0.000 0.498 37 V N 0.231 120.153 119.914 0.015 0.000 2.380 37 V HA -0.340 3.780 4.120 0.000 0.000 0.251 37 V C 2.315 178.375 176.094 -0.058 0.000 1.063 37 V CA 2.337 64.505 62.300 -0.220 0.000 1.055 37 V CB -0.663 30.970 31.823 -0.318 0.000 0.657 37 V HN 0.311 nan 8.190 nan 0.000 0.455 38 K N 0.698 121.080 120.400 -0.029 0.000 2.044 38 K HA -0.022 4.298 4.320 0.000 0.000 0.204 38 K C 2.135 178.764 176.600 0.048 0.000 1.049 38 K CA 1.489 57.779 56.287 0.006 0.000 0.945 38 K CB -0.708 31.782 32.500 -0.016 0.000 0.724 38 K HN 0.373 nan 8.250 nan 0.000 0.440 39 G N -0.137 108.703 108.800 0.067 0.000 2.470 39 G HA2 -0.197 3.763 3.960 0.000 0.000 0.220 39 G HA3 -0.197 3.763 3.960 0.000 0.000 0.220 39 G C 1.461 176.427 174.900 0.110 0.000 1.121 39 G CA 0.781 45.943 45.100 0.104 0.000 0.766 39 G HN 0.439 nan 8.290 nan 0.000 0.553 40 A N 1.280 124.151 122.820 0.085 0.000 1.898 40 A HA 0.024 4.344 4.320 0.000 0.000 0.214 40 A C 2.193 179.886 177.584 0.182 0.000 1.183 40 A CA 1.299 53.380 52.037 0.072 0.000 0.622 40 A CB -0.282 18.654 19.000 -0.107 0.000 0.824 40 A HN 0.295 nan 8.150 nan 0.000 0.444 41 N N 0.600 119.429 118.700 0.216 0.000 2.364 41 N HA -0.129 4.611 4.740 0.000 0.000 0.183 41 N C 0.649 176.237 175.510 0.130 0.000 1.022 41 N CA 1.507 54.684 53.050 0.212 0.000 0.883 41 N CB -0.273 38.309 38.487 0.159 0.000 0.965 41 N HN 0.471 nan 8.380 nan 0.000 0.438 42 D N 0.169 120.634 120.400 0.108 0.000 2.216 42 D HA 0.161 4.801 4.640 0.000 0.000 0.208 42 D C 1.821 178.175 176.300 0.091 0.000 0.960 42 D CA 0.549 54.598 54.000 0.083 0.000 0.861 42 D CB -0.064 40.781 40.800 0.075 0.000 0.985 42 D HN 0.156 nan 8.370 nan 0.000 0.493 43 A N 0.222 123.106 122.820 0.108 0.000 1.972 43 A HA -0.113 4.207 4.320 0.000 0.000 0.219 43 A C 2.304 179.953 177.584 0.108 0.000 1.169 43 A CA 1.037 53.138 52.037 0.106 0.000 0.635 43 A CB -0.629 18.440 19.000 0.115 0.000 0.810 43 A HN 0.133 nan 8.150 nan 0.000 0.446 44 V N -0.175 119.816 119.914 0.129 0.000 2.244 44 V HA -0.238 3.882 4.120 0.000 0.000 0.244 44 V C 3.090 179.236 176.094 0.087 0.000 1.042 44 V CA 1.950 64.323 62.300 0.121 0.000 1.006 44 V CB -1.337 30.579 31.823 0.155 0.000 0.641 44 V HN 0.607 nan 8.190 nan 0.000 0.446 45 A N -0.459 122.408 122.820 0.078 0.000 1.892 45 A HA -0.275 4.045 4.320 0.000 0.000 0.218 45 A C 2.262 179.877 177.584 0.051 0.000 1.188 45 A CA 2.057 54.128 52.037 0.055 0.000 0.631 45 A CB -0.508 18.521 19.000 0.048 0.000 0.822 45 A HN 0.452 nan 8.150 nan 0.000 0.447 46 K N -0.793 119.641 120.400 0.058 0.000 2.283 46 K HA 0.024 4.344 4.320 0.000 0.000 0.202 46 K C 1.766 178.400 176.600 0.056 0.000 1.048 46 K CA 0.851 57.168 56.287 0.050 0.000 0.948 46 K CB -0.299 32.234 32.500 0.054 0.000 0.742 46 K HN 0.533 nan 8.250 nan 0.000 0.458 47 L N 0.292 121.560 121.223 0.075 0.000 2.179 47 L HA -0.094 4.246 4.340 0.000 0.000 0.208 47 L C 2.282 179.203 176.870 0.086 0.000 1.096 47 L CA 0.768 55.669 54.840 0.102 0.000 0.779 47 L CB -0.104 42.020 42.059 0.109 0.000 0.922 47 L HN 0.109 nan 8.230 nan 0.000 0.443 48 E N 0.043 120.281 120.200 0.063 0.000 2.051 48 E HA -0.277 4.073 4.350 0.000 0.000 0.192 48 E C 2.149 178.764 176.600 0.026 0.000 0.991 48 E CA 1.350 57.777 56.400 0.046 0.000 0.799 48 E CB 0.052 29.774 29.700 0.037 0.000 0.748 48 E HN 0.313 nan 8.360 nan 0.000 0.449 49 E N -0.158 120.054 120.200 0.019 0.000 2.077 49 E HA -0.206 4.144 4.350 0.000 0.000 0.193 49 E C 1.918 178.498 176.600 -0.033 0.000 0.989 49 E CA 1.084 57.483 56.400 -0.003 0.000 0.800 49 E CB -0.111 29.591 29.700 0.004 0.000 0.746 49 E HN 0.287 nan 8.360 nan 0.000 0.452 50 A N 1.255 124.053 122.820 -0.037 0.000 2.015 50 A HA -0.133 4.187 4.320 0.000 0.000 0.219 50 A C 2.179 179.597 177.584 -0.278 0.000 1.163 50 A CA 1.047 52.985 52.037 -0.165 0.000 0.646 50 A CB -0.359 18.557 19.000 -0.140 0.000 0.806 50 A HN 0.153 nan 8.150 nan 0.000 0.448 51 R N -0.718 119.729 120.500 -0.088 0.000 2.073 51 R HA -0.022 4.318 4.340 0.000 0.000 0.229 51 R C 2.549 178.830 176.300 -0.032 0.000 1.120 51 R CA 1.103 57.197 56.100 -0.011 0.000 0.967 51 R CB -0.396 29.965 30.300 0.102 0.000 0.862 51 R HN 0.505 nan 8.270 nan 0.000 0.436 52 A N 1.700 124.505 122.820 -0.024 0.000 1.877 52 A HA -0.162 4.158 4.320 0.000 0.000 0.216 52 A C 1.672 179.234 177.584 -0.036 0.000 1.186 52 A CA 1.358 53.384 52.037 -0.018 0.000 0.620 52 A CB -0.207 18.785 19.000 -0.012 0.000 0.822 52 A HN 0.189 nan 8.150 nan 0.000 0.443 53 K N -0.260 120.105 120.400 -0.059 0.000 2.505 53 K HA 0.049 4.369 4.320 0.000 0.000 0.192 53 K C -0.438 176.111 176.600 -0.085 0.000 1.025 53 K CA 0.331 56.582 56.287 -0.060 0.000 1.086 53 K CB 0.178 32.640 32.500 -0.063 0.000 0.840 53 K HN 0.385 nan 8.250 nan 0.000 0.514 54 E N 1.501 121.630 120.200 -0.119 0.000 2.586 54 E HA -0.201 4.149 4.350 0.000 0.000 0.259 54 E C -0.735 175.751 176.600 -0.189 0.000 1.107 54 E CA 1.015 57.338 56.400 -0.128 0.000 0.754 54 E CB -1.360 28.316 29.700 -0.041 0.000 1.335 54 E HN 0.389 nan 8.360 nan 0.000 0.411 55 D N -0.236 119.978 120.400 -0.310 0.000 2.481 55 D HA 0.218 4.858 4.640 0.000 0.000 0.246 55 D C -0.122 175.995 176.300 -0.306 0.000 1.109 55 D CA -0.448 53.434 54.000 -0.197 0.000 0.845 55 D CB 0.538 41.266 40.800 -0.121 0.000 1.160 55 D HN 0.017 nan 8.370 nan 0.000 0.534 56 H N 2.147 121.224 119.070 0.011 0.000 2.481 56 H HA 0.165 4.721 4.556 0.000 0.000 0.273 56 H C 1.139 176.474 175.328 0.011 0.000 1.145 56 H CA 0.093 56.148 56.048 0.012 0.000 0.964 56 H CB 0.441 30.210 29.762 0.012 0.000 1.722 56 H HN 0.373 nan 8.280 nan 0.000 0.573 57 S N -0.548 115.200 115.700 0.080 0.000 2.453 57 S HA 0.002 4.472 4.470 0.000 0.000 0.231 57 S C 1.803 176.435 174.600 0.053 0.000 1.005 57 S CA 0.523 58.756 58.200 0.055 0.000 0.949 57 S CB 0.243 63.459 63.200 0.027 0.000 0.774 57 S HN 0.333 nan 8.310 nan 0.000 0.510 58 A N 0.477 123.333 122.820 0.061 0.000 2.577 58 A HA 0.535 4.855 4.320 0.000 0.000 0.280 58 A C 1.347 178.975 177.584 0.073 0.000 1.331 58 A CA -0.498 51.571 52.037 0.054 0.000 0.935 58 A CB -0.621 18.406 19.000 0.045 0.000 1.082 58 A HN 0.360 nan 8.150 nan 0.000 0.525 59 I N -0.327 120.299 120.570 0.094 0.000 2.151 59 I HA -0.279 3.891 4.170 0.000 0.000 0.243 59 I C 2.150 178.297 176.117 0.049 0.000 1.080 59 I CA 1.564 62.913 61.300 0.083 0.000 1.339 59 I CB -0.144 37.887 38.000 0.051 0.000 1.039 59 I HN 0.509 nan 8.210 nan 0.000 0.409 60 L N -0.704 120.541 121.223 0.037 0.000 2.081 60 L HA -0.240 4.100 4.340 0.000 0.000 0.212 60 L C 2.344 179.233 176.870 0.032 0.000 1.080 60 L CA 1.720 56.576 54.840 0.026 0.000 0.754 60 L CB -0.306 41.764 42.059 0.018 0.000 0.893 60 L HN 0.393 nan 8.230 nan 0.000 0.433 61 L N -0.615 120.631 121.223 0.038 0.000 2.095 61 L HA -0.133 4.207 4.340 0.000 0.000 0.204 61 L C 1.957 178.861 176.870 0.056 0.000 1.080 61 L CA 1.822 56.687 54.840 0.042 0.000 0.759 61 L CB -0.488 41.593 42.059 0.036 0.000 0.914 61 L HN 0.258 nan 8.230 nan 0.000 0.439 62 N N -0.888 117.851 118.700 0.065 0.000 2.309 62 N HA -0.153 4.587 4.740 0.000 0.000 0.182 62 N C 1.430 176.985 175.510 0.075 0.000 1.018 62 N CA 0.727 53.823 53.050 0.077 0.000 0.876 62 N CB 0.098 38.638 38.487 0.089 0.000 0.972 62 N HN 0.334 nan 8.380 nan 0.000 0.434 63 E N 1.052 121.289 120.200 0.061 0.000 2.152 63 E HA -0.161 4.189 4.350 0.000 0.000 0.192 63 E C 1.730 178.368 176.600 0.064 0.000 0.983 63 E CA 0.902 57.333 56.400 0.052 0.000 0.818 63 E CB -0.006 29.713 29.700 0.031 0.000 0.758 63 E HN 0.328 nan 8.360 nan 0.000 0.467 64 K N 0.726 121.164 120.400 0.064 0.000 2.228 64 K HA -0.025 4.295 4.320 0.000 0.000 0.202 64 K C 1.559 178.237 176.600 0.130 0.000 1.051 64 K CA 0.875 57.211 56.287 0.082 0.000 0.960 64 K CB 0.188 32.718 32.500 0.049 0.000 0.743 64 K HN -0.096 nan 8.250 nan 0.000 0.458 65 N N 0.483 119.258 118.700 0.125 0.000 2.376 65 N HA -0.079 4.661 4.740 0.000 0.000 0.177 65 N C 1.393 177.012 175.510 0.180 0.000 1.024 65 N CA 0.575 53.734 53.050 0.182 0.000 0.893 65 N CB -0.024 38.549 38.487 0.143 0.000 0.980 65 N HN 0.175 nan 8.380 nan 0.000 0.439 66 L N 0.766 122.066 121.223 0.129 0.000 2.131 66 L HA 0.167 4.507 4.340 0.000 0.000 0.206 66 L C 1.933 178.853 176.870 0.084 0.000 1.087 66 L CA 1.215 56.115 54.840 0.102 0.000 0.767 66 L CB -0.748 41.364 42.059 0.089 0.000 0.917 66 L HN 0.058 nan 8.230 nan 0.000 0.441 67 A N -0.877 122.003 122.820 0.101 0.000 1.898 67 A HA -0.199 4.121 4.320 0.000 0.000 0.216 67 A C 2.243 179.898 177.584 0.119 0.000 1.181 67 A CA 1.593 53.681 52.037 0.085 0.000 0.620 67 A CB -1.097 17.958 19.000 0.093 0.000 0.819 67 A HN 0.547 nan 8.150 nan 0.000 0.442 68 F N 1.405 121.382 119.950 0.046 0.000 2.102 68 F HA -0.170 4.358 4.527 0.000 0.000 0.298 68 F C 2.076 177.887 175.800 0.017 0.000 1.105 68 F CA 2.088 60.131 58.000 0.071 0.000 1.239 68 F CB -0.167 38.915 39.000 0.137 0.000 0.991 68 F HN 0.197 nan 8.300 nan 0.000 0.474 69 N N 0.547 119.257 118.700 0.016 0.000 2.250 69 N HA -0.117 4.623 4.740 0.000 0.000 0.181 69 N C 1.903 177.297 175.510 -0.192 0.000 1.017 69 N CA 1.211 54.203 53.050 -0.097 0.000 0.866 69 N CB -0.511 38.050 38.487 0.123 0.000 0.985 69 N HN 0.326 nan 8.380 nan 0.000 0.429 70 L N 1.577 122.716 121.223 -0.140 0.000 2.056 70 L HA 0.008 4.348 4.340 0.000 0.000 0.207 70 L C 2.205 178.921 176.870 -0.257 0.000 1.078 70 L CA 1.293 55.997 54.840 -0.226 0.000 0.749 70 L CB -0.867 41.088 42.059 -0.173 0.000 0.901 70 L HN 0.067 nan 8.230 nan 0.000 0.433 71 A N -0.286 122.393 122.820 -0.235 0.000 1.849 71 A HA -0.186 4.134 4.320 0.000 0.000 0.217 71 A C 2.387 179.693 177.584 -0.464 0.000 1.202 71 A CA 2.050 53.917 52.037 -0.283 0.000 0.629 71 A CB -1.778 17.116 19.000 -0.176 0.000 0.834 71 A HN 0.517 nan 8.150 nan 0.000 0.447 72 G N -1.384 106.975 108.800 -0.736 0.000 2.469 72 G HA2 -0.376 3.584 3.960 0.000 0.000 0.219 72 G HA3 -0.376 3.584 3.960 0.000 0.000 0.219 72 G C 1.572 176.128 174.900 -0.574 0.000 1.150 72 G CA 1.713 46.157 45.100 -1.093 0.000 0.763 72 G HN 0.773 nan 8.290 nan 0.000 0.561 73 H N 0.147 118.916 119.070 -0.502 0.000 2.462 73 H HA 0.126 4.682 4.556 0.000 0.000 0.292 73 H C 2.404 177.626 175.328 -0.177 0.000 1.049 73 H CA 0.966 56.911 56.048 -0.170 0.000 1.334 73 H CB -0.209 29.492 29.762 -0.102 0.000 1.404 73 H HN 0.149 nan 8.280 nan 0.000 0.544 74 V N 0.744 120.454 119.914 -0.340 0.000 2.379 74 V HA -0.190 3.930 4.120 0.000 0.000 0.245 74 V C 2.002 177.884 176.094 -0.354 0.000 1.044 74 V CA 1.746 63.824 62.300 -0.370 0.000 1.036 74 V CB -0.339 31.290 31.823 -0.324 0.000 0.664 74 V HN 0.447 nan 8.190 nan 0.000 0.453 75 N N -0.063 118.352 118.700 -0.475 0.000 2.142 75 N HA -0.145 4.596 4.740 0.000 0.000 0.186 75 N C 1.746 176.925 175.510 -0.551 0.000 1.023 75 N CA 1.574 54.195 53.050 -0.714 0.000 0.852 75 N CB -0.462 37.358 38.487 -1.111 0.000 0.998 75 N HN 0.607 nan 8.380 nan 0.000 0.424 76 H N -0.586 118.208 119.070 -0.460 0.000 2.389 76 H HA 0.070 4.626 4.556 0.000 0.000 0.299 76 H C 1.877 176.953 175.328 -0.420 0.000 1.081 76 H CA 1.539 57.248 56.048 -0.565 0.000 1.345 76 H CB -0.394 28.828 29.762 -0.900 0.000 1.393 76 H HN 0.116 nan 8.280 nan 0.000 0.520 77 T N 0.344 114.880 114.554 -0.029 0.000 2.833 77 T HA -0.086 4.264 4.350 0.000 0.000 0.269 77 T C 1.844 176.631 174.700 0.146 0.000 1.054 77 T CA 1.129 63.392 62.100 0.271 0.000 1.135 77 T CB -0.143 68.795 68.868 0.117 0.000 0.869 77 T HN 0.301 nan 8.240 nan 0.000 0.466 78 I N -0.197 120.382 120.570 0.016 0.000 3.419 78 I HA 0.015 4.185 4.170 0.000 0.000 0.286 78 I C 2.148 178.352 176.117 0.144 0.000 1.268 78 I CA 0.301 61.638 61.300 0.062 0.000 1.414 78 I CB -0.189 37.797 38.000 -0.023 0.000 1.074 78 I HN 0.482 nan 8.210 nan 0.000 0.457 79 W N 1.379 122.594 121.300 -0.142 0.000 2.443 79 W HA -0.154 4.507 4.660 0.000 0.000 0.296 79 W C 1.724 178.281 176.519 0.064 0.000 1.202 79 W CA 0.689 57.973 57.345 -0.102 0.000 1.312 79 W CB -0.398 28.842 29.460 -0.367 0.000 1.120 79 W HN 0.132 nan 8.180 nan 0.000 0.536 80 W N 1.273 122.728 121.300 0.257 0.000 2.402 80 W HA -0.149 4.511 4.660 0.000 0.000 0.286 80 W C 2.361 178.934 176.519 0.090 0.000 1.221 80 W CA 0.403 57.794 57.345 0.077 0.000 1.257 80 W CB -0.228 29.260 29.460 0.046 0.000 1.120 80 W HN -0.307 nan 8.180 nan 0.000 0.551 81 K N 0.078 120.658 120.400 0.300 0.000 2.137 81 K HA -0.008 4.312 4.320 0.000 0.000 0.202 81 K C 0.898 177.603 176.600 0.175 0.000 1.052 81 K CA 0.778 57.194 56.287 0.215 0.000 0.961 81 K CB -0.808 31.790 32.500 0.163 0.000 0.741 81 K HN 0.329 nan 8.250 nan 0.000 0.452 82 N N 0.776 119.560 118.700 0.140 0.000 2.551 82 N HA 0.042 4.782 4.740 0.000 0.000 0.199 82 N C -0.323 175.179 175.510 -0.014 0.000 1.277 82 N CA -0.004 53.088 53.050 0.069 0.000 0.870 82 N CB 0.138 38.705 38.487 0.133 0.000 1.028 82 N HN 0.020 nan 8.380 nan 0.000 0.452 83 L N -0.959 120.312 121.223 0.079 0.000 2.350 83 L HA 0.529 4.869 4.340 0.000 0.000 0.260 83 L C -0.553 176.333 176.870 0.025 0.000 1.015 83 L CA -0.652 54.160 54.840 -0.047 0.000 0.821 83 L CB 2.282 44.336 42.059 -0.008 0.000 1.370 83 L HN -0.207 nan 8.230 nan 0.000 0.416 84 S N 0.115 115.674 115.700 -0.235 0.000 2.579 84 S HA 0.312 4.782 4.470 0.000 0.000 0.290 84 S C -2.424 171.960 174.600 -0.361 0.000 1.123 84 S CA -0.662 57.355 58.200 -0.306 0.000 0.894 84 S CB 1.755 64.923 63.200 -0.053 0.000 1.095 84 S HN 0.305 nan 8.310 nan 0.000 0.450 85 P HA -0.090 nan 4.420 nan 0.000 0.216 85 P C 0.549 177.757 177.300 -0.152 0.000 1.154 85 P CA 1.337 64.269 63.100 -0.280 0.000 0.865 85 P CB 0.010 31.584 31.700 -0.211 0.000 0.789 86 N N -0.970 117.660 118.700 -0.115 0.000 2.314 86 N HA 0.084 4.824 4.740 0.000 0.000 0.200 86 N C 1.113 176.590 175.510 -0.054 0.000 1.135 86 N CA 0.254 53.268 53.050 -0.060 0.000 0.835 86 N CB 0.223 38.696 38.487 -0.025 0.000 0.989 86 N HN 0.146 nan 8.380 nan 0.000 0.478 87 G N -0.316 108.423 108.800 -0.101 0.000 2.508 87 G HA2 0.560 4.520 3.960 0.000 0.000 0.278 87 G HA3 0.560 4.520 3.960 0.000 0.000 0.278 87 G C 0.377 175.232 174.900 -0.074 0.000 1.389 87 G CA 0.253 45.300 45.100 -0.088 0.000 1.050 87 G HN 0.316 nan 8.290 nan 0.000 0.522 88 G N -1.778 106.996 108.800 -0.043 0.000 2.541 88 G HA2 0.379 4.339 3.960 0.000 0.000 0.686 88 G HA3 0.379 4.339 3.960 0.000 0.000 0.686 88 G C -0.325 174.669 174.900 0.157 0.000 1.286 88 G CA 0.568 45.677 45.100 0.016 0.000 0.894 88 G HN 1.425 nan 8.290 nan 0.000 0.575 89 D N -0.860 119.617 120.400 0.128 0.000 4.856 89 D HA -0.083 4.557 4.640 0.000 0.000 0.132 89 D C 0.308 176.587 176.300 -0.035 0.000 0.686 89 D CA 1.515 55.541 54.000 0.043 0.000 1.007 89 D CB -0.823 39.988 40.800 0.019 0.000 0.650 89 D HN 0.785 nan 8.370 nan 0.000 0.593 90 K N 0.051 120.295 120.400 -0.259 0.000 2.575 90 K HA 0.456 4.776 4.320 0.000 0.000 0.279 90 K C -2.885 173.053 176.600 -1.102 0.000 0.969 90 K CA -1.456 54.315 56.287 -0.861 0.000 0.868 90 K CB 2.475 34.436 32.500 -0.899 0.000 1.457 90 K HN 0.160 nan 8.250 nan 0.000 0.426 91 P HA 0.100 nan 4.420 nan 0.000 0.271 91 P C -0.726 176.225 177.300 -0.582 0.000 1.216 91 P CA 0.006 62.414 63.100 -1.152 0.000 0.776 91 P CB 0.754 31.761 31.700 -1.156 0.000 0.881 92 T N 1.038 115.387 114.554 -0.342 0.000 2.912 92 T HA 0.612 4.962 4.350 0.000 0.000 0.288 92 T C 0.467 175.076 174.700 -0.152 0.000 1.030 92 T CA 0.698 62.666 62.100 -0.221 0.000 1.020 92 T CB 1.362 70.154 68.868 -0.127 0.000 1.056 92 T HN 0.816 nan 8.240 nan 0.000 0.480 93 G N 1.901 110.625 108.800 -0.125 0.000 2.514 93 G HA2 -0.270 3.690 3.960 0.000 0.000 0.265 93 G HA3 -0.270 3.690 3.960 0.000 0.000 0.265 93 G C 0.799 175.648 174.900 -0.085 0.000 1.150 93 G CA 0.764 45.814 45.100 -0.083 0.000 0.959 93 G HN 0.728 nan 8.290 nan 0.000 0.556 94 E N -0.556 119.618 120.200 -0.043 0.000 2.051 94 E HA -0.074 4.277 4.350 0.000 0.000 0.192 94 E C 2.702 179.231 176.600 -0.118 0.000 0.991 94 E CA 1.572 57.966 56.400 -0.010 0.000 0.799 94 E CB -0.170 29.594 29.700 0.106 0.000 0.748 94 E HN 0.453 nan 8.360 nan 0.000 0.449 95 L N 0.751 121.860 121.223 -0.189 0.000 2.083 95 L HA -0.115 4.225 4.340 0.000 0.000 0.209 95 L C 2.109 178.757 176.870 -0.369 0.000 1.083 95 L CA 2.119 56.678 54.840 -0.469 0.000 0.752 95 L CB -0.837 41.061 42.059 -0.268 0.000 0.899 95 L HN 0.136 nan 8.230 nan 0.000 0.433 96 A N -0.353 122.301 122.820 -0.277 0.000 1.883 96 A HA -0.150 4.171 4.320 0.000 0.000 0.217 96 A C 2.483 179.960 177.584 -0.178 0.000 1.186 96 A CA 2.140 54.023 52.037 -0.255 0.000 0.624 96 A CB -1.264 17.583 19.000 -0.254 0.000 0.822 96 A HN 0.577 nan 8.150 nan 0.000 0.444 97 A N -0.232 122.503 122.820 -0.142 0.000 1.902 97 A HA 0.137 4.457 4.320 0.000 0.000 0.217 97 A C 2.535 180.070 177.584 -0.082 0.000 1.181 97 A CA 2.271 54.255 52.037 -0.088 0.000 0.623 97 A CB -1.116 17.849 19.000 -0.059 0.000 0.818 97 A HN 1.139 nan 8.150 nan 0.000 0.443 98 A N -0.043 122.699 122.820 -0.130 0.000 1.883 98 A HA -0.135 4.185 4.320 0.000 0.000 0.217 98 A C 2.136 179.670 177.584 -0.084 0.000 1.186 98 A CA 1.631 53.600 52.037 -0.113 0.000 0.624 98 A CB -0.653 18.148 19.000 -0.331 0.000 0.822 98 A HN 0.511 nan 8.150 nan 0.000 0.444 99 I N -0.327 120.162 120.570 -0.135 0.000 2.058 99 I HA -0.331 3.839 4.170 0.000 0.000 0.235 99 I C 3.010 179.179 176.117 0.088 0.000 1.053 99 I CA 1.351 62.624 61.300 -0.045 0.000 1.313 99 I CB -0.464 37.377 38.000 -0.265 0.000 1.039 99 I HN 0.357 nan 8.210 nan 0.000 0.396 100 A N -0.138 122.697 122.820 0.025 0.000 1.986 100 A HA -0.332 3.988 4.320 0.000 0.000 0.220 100 A C 1.904 179.513 177.584 0.042 0.000 1.171 100 A CA 2.582 54.649 52.037 0.051 0.000 0.640 100 A CB -0.762 18.246 19.000 0.015 0.000 0.811 100 A HN 0.548 nan 8.150 nan 0.000 0.451 101 D N -0.951 119.455 120.400 0.009 0.000 2.144 101 D HA 0.129 4.769 4.640 0.000 0.000 0.207 101 D C 2.183 178.455 176.300 -0.048 0.000 0.970 101 D CA 1.461 55.455 54.000 -0.009 0.000 0.853 101 D CB -0.289 40.504 40.800 -0.010 0.000 1.007 101 D HN 0.281 nan 8.370 nan 0.000 0.469 102 A N -0.434 122.324 122.820 -0.103 0.000 1.883 102 A HA -0.124 4.196 4.320 0.000 0.000 0.217 102 A C 1.583 178.846 177.584 -0.535 0.000 1.186 102 A CA 1.325 53.146 52.037 -0.360 0.000 0.624 102 A CB -0.818 17.880 19.000 -0.504 0.000 0.822 102 A HN 0.373 nan 8.150 nan 0.000 0.444 103 F N -1.656 118.309 119.950 0.025 0.000 2.668 103 F HA 0.440 4.967 4.527 0.000 0.000 0.301 103 F C 1.726 177.554 175.800 0.047 0.000 1.106 103 F CA 0.461 58.495 58.000 0.057 0.000 1.289 103 F CB 0.591 39.662 39.000 0.118 0.000 1.006 103 F HN 0.420 nan 8.300 nan 0.000 0.535 104 G N 0.548 109.440 108.800 0.153 0.000 2.383 104 G HA2 -0.230 3.730 3.960 0.000 0.000 0.229 104 G HA3 -0.230 3.730 3.960 0.000 0.000 0.229 104 G C 0.250 175.215 174.900 0.107 0.000 1.089 104 G CA 0.129 45.292 45.100 0.106 0.000 0.640 104 G HN 0.803 nan 8.290 nan 0.000 0.510 105 S N -1.839 113.954 115.700 0.155 0.000 2.633 105 S HA 0.515 4.985 4.470 0.000 0.000 0.271 105 S C 0.090 174.783 174.600 0.155 0.000 1.112 105 S CA 0.351 58.625 58.200 0.123 0.000 0.828 105 S CB 0.616 63.867 63.200 0.086 0.000 1.086 105 S HN 1.299 nan 8.310 nan 0.000 0.461 106 F N 1.610 121.549 119.950 -0.018 0.000 2.171 106 F HA 0.000 4.528 4.527 0.000 0.000 0.300 106 F C 1.664 177.461 175.800 -0.006 0.000 1.090 106 F CA 2.031 60.011 58.000 -0.033 0.000 1.293 106 F CB -0.224 38.691 39.000 -0.141 0.000 1.013 106 F HN 0.679 nan 8.300 nan 0.000 0.486 107 D N 0.092 120.574 120.400 0.137 0.000 2.264 107 D HA -0.112 4.529 4.640 0.000 0.000 0.208 107 D C 1.969 178.229 176.300 -0.067 0.000 0.966 107 D CA 0.962 54.956 54.000 -0.010 0.000 0.864 107 D CB -0.171 40.642 40.800 0.023 0.000 0.933 107 D HN 0.375 nan 8.370 nan 0.000 0.499 108 K N -0.582 119.823 120.400 0.009 0.000 2.356 108 K HA 0.001 4.322 4.320 0.000 0.000 0.195 108 K C 1.655 178.274 176.600 0.031 0.000 1.037 108 K CA -0.172 56.135 56.287 0.035 0.000 1.014 108 K CB 0.221 32.780 32.500 0.097 0.000 0.815 108 K HN 0.041 nan 8.250 nan 0.000 0.507 109 F N 2.136 121.943 119.950 -0.238 0.000 2.074 109 F HA -0.065 4.463 4.527 0.000 0.000 0.293 109 F C 2.116 177.697 175.800 -0.364 0.000 1.116 109 F CA 1.257 58.933 58.000 -0.540 0.000 1.212 109 F CB -0.518 38.069 39.000 -0.688 0.000 0.998 109 F HN -0.230 nan 8.300 nan 0.000 0.471 110 R N 0.222 120.291 120.500 -0.719 0.000 2.204 110 R HA -0.204 4.137 4.340 0.000 0.000 0.253 110 R C 2.129 178.283 176.300 -0.243 0.000 1.172 110 R CA 1.531 57.166 56.100 -0.774 0.000 0.994 110 R CB -0.597 29.134 30.300 -0.948 0.000 0.874 110 R HN 0.468 nan 8.270 nan 0.000 0.462 111 A N -0.784 121.943 122.820 -0.156 0.000 2.030 111 A HA -0.062 4.258 4.320 0.000 0.000 0.215 111 A C 1.901 179.517 177.584 0.054 0.000 1.164 111 A CA 0.587 52.617 52.037 -0.011 0.000 0.697 111 A CB -0.124 18.863 19.000 -0.020 0.000 0.827 111 A HN 0.431 nan 8.150 nan 0.000 0.457 112 Q N -1.671 118.137 119.800 0.012 0.000 2.062 112 Q HA -0.058 4.282 4.340 0.000 0.000 0.196 112 Q C 1.709 177.740 176.000 0.052 0.000 0.967 112 Q CA 1.216 57.048 55.803 0.050 0.000 0.832 112 Q CB -0.175 28.614 28.738 0.085 0.000 0.899 112 Q HN 0.593 nan 8.270 nan 0.000 0.442 113 F N 0.120 119.942 119.950 -0.213 0.000 2.234 113 F HA -0.161 4.366 4.527 0.000 0.000 0.299 113 F C 2.121 177.890 175.800 -0.051 0.000 1.087 113 F CA 1.834 59.728 58.000 -0.178 0.000 1.340 113 F CB -0.050 38.718 39.000 -0.386 0.000 1.031 113 F HN 0.272 nan 8.300 nan 0.000 0.500 114 H N -0.633 118.527 119.070 0.149 0.000 2.403 114 H HA 0.109 4.665 4.556 0.000 0.000 0.298 114 H C 2.122 177.440 175.328 -0.017 0.000 1.059 114 H CA 1.307 57.408 56.048 0.087 0.000 1.363 114 H CB -0.103 29.752 29.762 0.155 0.000 1.410 114 H HN 0.157 nan 8.280 nan 0.000 0.528 115 A N 0.461 123.322 122.820 0.069 0.000 1.968 115 A HA 0.089 4.410 4.320 0.000 0.000 0.217 115 A C 2.414 179.949 177.584 -0.081 0.000 1.169 115 A CA 1.146 53.177 52.037 -0.009 0.000 0.638 115 A CB -0.933 18.098 19.000 0.051 0.000 0.812 115 A HN 0.557 nan 8.150 nan 0.000 0.446 116 A N -0.515 122.247 122.820 -0.097 0.000 2.119 116 A HA 0.370 4.690 4.320 0.000 0.000 0.216 116 A C 2.267 179.746 177.584 -0.175 0.000 1.152 116 A CA 1.432 53.407 52.037 -0.104 0.000 0.708 116 A CB -0.549 18.373 19.000 -0.131 0.000 0.805 116 A HN 0.837 nan 8.150 nan 0.000 0.460 117 A N -0.229 122.417 122.820 -0.290 0.000 1.930 117 A HA 0.013 4.333 4.320 0.000 0.000 0.215 117 A C 2.208 179.627 177.584 -0.276 0.000 1.176 117 A CA 1.937 53.772 52.037 -0.336 0.000 0.632 117 A CB -0.877 17.838 19.000 -0.474 0.000 0.819 117 A HN 0.661 nan 8.150 nan 0.000 0.445 118 T N -2.870 111.506 114.554 -0.297 0.000 3.107 118 T HA 0.054 4.404 4.350 0.000 0.000 0.249 118 T C 1.018 175.633 174.700 -0.141 0.000 1.096 118 T CA 1.161 63.114 62.100 -0.245 0.000 1.012 118 T CB -0.509 68.175 68.868 -0.305 0.000 0.977 118 T HN 0.456 nan 8.240 nan 0.000 0.527 119 T N -0.451 114.041 114.554 -0.104 0.000 3.214 119 T HA 0.460 4.810 4.350 0.000 0.000 0.264 119 T C 0.222 174.894 174.700 -0.047 0.000 1.012 119 T CA -0.486 61.579 62.100 -0.059 0.000 0.901 119 T CB -0.284 68.566 68.868 -0.031 0.000 1.070 119 T HN 0.155 nan 8.240 nan 0.000 0.561 120 V N 2.267 122.147 119.914 -0.057 0.000 2.583 120 V HA 0.231 4.351 4.120 0.000 0.000 0.287 120 V C 0.348 176.372 176.094 -0.117 0.000 1.051 120 V CA -0.443 61.823 62.300 -0.057 0.000 1.010 120 V CB 1.224 33.023 31.823 -0.040 0.000 0.988 120 V HN 0.511 nan 8.190 nan 0.000 0.478 121 Q N 3.823 123.513 119.800 -0.184 0.000 2.810 121 Q HA 0.551 4.891 4.340 0.000 0.000 0.236 121 Q C 0.589 176.449 176.000 -0.234 0.000 1.278 121 Q CA 0.288 55.978 55.803 -0.189 0.000 1.065 121 Q CB 0.943 29.557 28.738 -0.207 0.000 1.364 121 Q HN 1.071 nan 8.270 nan 0.000 0.570 122 G N 0.182 108.853 108.800 -0.214 0.000 2.250 122 G HA2 -0.123 3.837 3.960 0.000 0.000 0.252 122 G HA3 -0.123 3.837 3.960 0.000 0.000 0.252 122 G C -0.745 173.955 174.900 -0.333 0.000 1.325 122 G CA -0.953 43.991 45.100 -0.260 0.000 1.091 122 G HN 0.315 nan 8.290 nan 0.000 0.476 123 S N -0.443 114.954 115.700 -0.505 0.000 2.645 123 S HA 0.821 5.292 4.470 0.000 0.000 0.266 123 S C 0.648 175.036 174.600 -0.352 0.000 1.258 123 S CA 0.810 58.521 58.200 -0.814 0.000 0.990 123 S CB 1.068 63.170 63.200 -1.829 0.000 0.967 123 S HN 2.239 nan 8.310 nan 0.000 0.556 124 G N -0.370 108.331 108.800 -0.164 0.000 2.320 124 G HA2 0.425 4.385 3.960 0.000 0.000 0.297 124 G HA3 0.425 4.385 3.960 0.000 0.000 0.297 124 G C -2.570 172.460 174.900 0.217 0.000 1.344 124 G CA -0.934 44.332 45.100 0.276 0.000 0.851 124 G HN 0.539 nan 8.290 nan 0.000 0.567 125 W N -0.811 120.517 121.300 0.047 0.000 3.047 125 W HA 0.806 5.466 4.660 0.000 0.000 0.341 125 W C 0.080 176.501 176.519 -0.163 0.000 1.225 125 W CA -0.345 56.944 57.345 -0.094 0.000 1.150 125 W CB 1.929 31.313 29.460 -0.127 0.000 1.470 125 W HN 1.075 nan 8.180 nan 0.000 0.578 126 A N 1.011 123.800 122.820 -0.052 0.000 2.317 126 A HA 0.972 5.292 4.320 0.000 0.000 0.327 126 A C -1.047 176.421 177.584 -0.193 0.000 1.178 126 A CA -0.534 51.290 52.037 -0.354 0.000 0.817 126 A CB 0.852 19.271 19.000 -0.968 0.000 1.189 126 A HN 1.027 nan 8.150 nan 0.000 0.489 127 A N 1.590 124.400 122.820 -0.016 0.000 2.422 127 A HA 0.653 4.974 4.320 0.000 0.000 0.302 127 A C -1.153 176.669 177.584 0.397 0.000 1.041 127 A CA -0.457 51.702 52.037 0.202 0.000 0.708 127 A CB 1.164 20.218 19.000 0.091 0.000 1.257 127 A HN 1.629 nan 8.150 nan 0.000 0.414 128 L N 2.246 123.792 121.223 0.539 0.000 2.275 128 L HA 0.818 5.158 4.340 0.000 0.000 0.288 128 L C 0.297 177.424 176.870 0.428 0.000 1.046 128 L CA 0.501 55.665 54.840 0.541 0.000 0.805 128 L CB 1.359 43.770 42.059 0.586 0.000 1.193 128 L HN 0.899 nan 8.230 nan 0.000 0.426 129 G N 3.865 112.940 108.800 0.459 0.000 2.642 129 G HA2 0.332 4.292 3.960 0.000 0.000 0.293 129 G HA3 0.332 4.292 3.960 0.000 0.000 0.293 129 G C -2.359 172.856 174.900 0.524 0.000 1.341 129 G CA -0.596 44.782 45.100 0.462 0.000 0.916 129 G HN 0.719 nan 8.290 nan 0.000 0.474 130 W N 2.198 123.646 121.300 0.248 0.000 2.532 130 W HA 0.470 5.131 4.660 0.000 0.000 0.321 130 W C -1.483 175.141 176.519 0.175 0.000 1.037 130 W CA -0.675 56.797 57.345 0.212 0.000 1.220 130 W CB 2.052 31.617 29.460 0.176 0.000 1.361 130 W HN 0.472 nan 8.180 nan 0.000 0.468 131 D N 3.682 123.831 120.400 -0.418 0.000 2.339 131 D HA 0.076 4.716 4.640 0.000 0.000 0.241 131 D C 1.209 177.035 176.300 -0.789 0.000 1.183 131 D CA 0.077 53.835 54.000 -0.402 0.000 0.859 131 D CB 1.429 42.071 40.800 -0.264 0.000 1.067 131 D HN 0.362 nan 8.370 nan 0.000 0.484 132 T N 1.412 115.699 114.554 -0.446 0.000 3.129 132 T HA -0.035 4.316 4.350 0.000 0.000 0.251 132 T C 1.522 176.119 174.700 -0.171 0.000 1.117 132 T CA -0.129 61.799 62.100 -0.287 0.000 1.034 132 T CB 0.053 68.901 68.868 -0.033 0.000 0.968 132 T HN 0.325 nan 8.240 nan 0.000 0.526 133 L N 1.176 122.294 121.223 -0.176 0.000 2.253 133 L HA 0.555 4.895 4.340 0.000 0.000 0.205 133 L C 2.088 178.888 176.870 -0.117 0.000 1.078 133 L CA 1.410 56.191 54.840 -0.100 0.000 0.805 133 L CB -0.576 41.440 42.059 -0.072 0.000 0.963 133 L HN 0.272 nan 8.230 nan 0.000 0.459 134 G N -1.305 107.388 108.800 -0.178 0.000 3.159 134 G HA2 0.024 3.984 3.960 0.000 0.000 0.232 134 G HA3 0.024 3.984 3.960 0.000 0.000 0.232 134 G C 0.179 174.943 174.900 -0.226 0.000 1.116 134 G CA 0.130 45.139 45.100 -0.152 0.000 0.767 134 G HN 0.530 nan 8.290 nan 0.000 0.547 135 N N -0.046 118.405 118.700 -0.415 0.000 2.714 135 N HA -0.152 4.588 4.740 0.000 0.000 0.253 135 N C -0.334 174.740 175.510 -0.727 0.000 1.024 135 N CA 0.698 53.351 53.050 -0.660 0.000 0.726 135 N CB -0.390 38.070 38.487 -0.044 0.000 0.908 135 N HN 0.378 nan 8.380 nan 0.000 0.542 136 K N 0.371 120.303 120.400 -0.781 0.000 2.350 136 K HA 0.572 4.892 4.320 0.000 0.000 0.241 136 K C -0.439 176.066 176.600 -0.157 0.000 0.994 136 K CA -0.808 55.299 56.287 -0.300 0.000 0.839 136 K CB 2.072 34.456 32.500 -0.194 0.000 1.244 136 K HN -0.008 nan 8.250 nan 0.000 0.443 137 L N 2.976 124.280 121.223 0.136 0.000 2.296 137 L HA 0.505 4.845 4.340 0.000 0.000 0.286 137 L C -0.947 175.996 176.870 0.122 0.000 1.023 137 L CA -0.552 54.495 54.840 0.346 0.000 0.812 137 L CB 0.816 43.090 42.059 0.358 0.000 1.223 137 L HN 0.382 nan 8.230 nan 0.000 0.421 138 L N 4.068 125.405 121.223 0.190 0.000 2.341 138 L HA 0.573 4.913 4.340 0.000 0.000 0.254 138 L C -0.973 175.917 176.870 0.033 0.000 1.040 138 L CA -0.754 54.093 54.840 0.011 0.000 0.837 138 L CB 2.825 44.708 42.059 -0.294 0.000 1.425 138 L HN 0.442 nan 8.230 nan 0.000 0.414 139 I N 0.592 121.153 120.570 -0.015 0.000 2.404 139 I HA 0.398 4.568 4.170 0.000 0.000 0.293 139 I C -1.066 174.843 176.117 -0.348 0.000 0.992 139 I CA -0.131 61.190 61.300 0.036 0.000 1.149 139 I CB 1.433 39.570 38.000 0.228 0.000 1.315 139 I HN 0.226 nan 8.210 nan 0.000 0.446 140 F N 3.668 123.707 119.950 0.148 0.000 2.575 140 F HA 0.475 5.002 4.527 0.000 0.000 0.330 140 F C 0.162 175.982 175.800 0.034 0.000 1.056 140 F CA -0.649 57.403 58.000 0.087 0.000 0.964 140 F CB 1.454 40.507 39.000 0.088 0.000 1.258 140 F HN 0.286 nan 8.300 nan 0.000 0.484 141 Q N 1.570 121.496 119.800 0.212 0.000 2.372 141 Q HA 0.515 4.855 4.340 0.000 0.000 0.259 141 Q C -1.438 174.637 176.000 0.126 0.000 0.993 141 Q CA -0.518 55.365 55.803 0.134 0.000 0.854 141 Q CB 1.425 30.244 28.738 0.135 0.000 1.231 141 Q HN 0.490 nan 8.270 nan 0.000 0.462 142 V N 4.858 124.896 119.914 0.206 0.000 2.546 142 V HA 0.185 4.305 4.120 0.000 0.000 0.284 142 V C -0.659 175.662 176.094 0.377 0.000 1.050 142 V CA -0.339 62.119 62.300 0.264 0.000 0.981 142 V CB 0.447 32.415 31.823 0.242 0.000 0.990 142 V HN 0.600 nan 8.190 nan 0.000 0.474 143 Y N 3.356 123.790 120.300 0.223 0.000 2.330 143 Y HA 0.432 4.982 4.550 0.000 0.000 0.336 143 Y C 0.785 176.832 175.900 0.246 0.000 1.036 143 Y CA -1.391 56.803 58.100 0.157 0.000 1.125 143 Y CB 0.559 39.066 38.460 0.079 0.000 1.194 143 Y HN 0.852 nan 8.280 nan 0.000 0.469 144 D N 0.710 121.354 120.400 0.407 0.000 3.955 144 D HA -0.269 4.372 4.640 0.000 0.000 0.142 144 D C 0.645 177.465 176.300 0.866 0.000 0.877 144 D CA 1.519 55.870 54.000 0.585 0.000 1.100 144 D CB -0.309 40.802 40.800 0.519 0.000 0.533 144 D HN 0.592 nan 8.370 nan 0.000 0.546 145 E N 0.261 120.845 120.200 0.640 0.000 2.571 145 E HA 0.036 4.386 4.350 0.000 0.000 0.222 145 E C 0.453 177.149 176.600 0.160 0.000 0.904 145 E CA 0.383 56.950 56.400 0.278 0.000 1.157 145 E CB 0.616 30.300 29.700 -0.027 0.000 1.158 145 E HN 0.574 nan 8.360 nan 0.000 0.540 146 Q N 0.339 120.311 119.800 0.287 0.000 2.409 146 Q HA 0.290 4.630 4.340 0.000 0.000 0.345 146 Q C -0.689 175.345 176.000 0.056 0.000 0.847 146 Q CA -0.233 55.731 55.803 0.268 0.000 1.092 146 Q CB 0.387 29.229 28.738 0.174 0.000 1.377 146 Q HN -0.225 nan 8.270 nan 0.000 0.399 147 T N 1.016 115.608 114.554 0.064 0.000 2.900 147 T HA 0.418 4.768 4.350 0.000 0.000 0.303 147 T C -0.228 174.241 174.700 -0.386 0.000 1.142 147 T CA -0.288 61.662 62.100 -0.251 0.000 1.007 147 T CB 1.187 70.060 68.868 0.008 0.000 1.156 147 T HN 0.370 nan 8.240 nan 0.000 0.490 148 N N 0.460 118.837 118.700 -0.538 0.000 2.862 148 N HA -0.135 4.605 4.740 0.000 0.000 0.248 148 N C -0.811 174.534 175.510 -0.276 0.000 1.116 148 N CA 1.164 53.946 53.050 -0.447 0.000 0.727 148 N CB -1.555 36.564 38.487 -0.613 0.000 1.083 148 N HN 0.630 nan 8.380 nan 0.000 0.555 149 F N -2.836 116.950 119.950 -0.273 0.000 2.685 149 F HA 0.894 5.421 4.527 0.000 0.000 0.315 149 F C -2.467 173.092 175.800 -0.403 0.000 1.126 149 F CA -1.888 55.800 58.000 -0.521 0.000 0.950 149 F CB 0.447 39.075 39.000 -0.619 0.000 1.360 149 F HN -0.260 nan 8.300 nan 0.000 0.469 150 P HA 0.470 nan 4.420 nan 0.000 0.283 150 P C -1.016 176.257 177.300 -0.044 0.000 1.278 150 P CA -0.604 62.413 63.100 -0.137 0.000 0.834 150 P CB 1.165 32.797 31.700 -0.114 0.000 1.150 151 L N 0.539 121.733 121.223 -0.048 0.000 2.461 151 L HA 0.261 4.601 4.340 0.000 0.000 0.272 151 L C 1.505 178.373 176.870 -0.003 0.000 1.197 151 L CA 1.099 55.935 54.840 -0.006 0.000 0.836 151 L CB -0.253 41.791 42.059 -0.026 0.000 1.105 151 L HN 0.799 nan 8.230 nan 0.000 0.477 152 G N 3.007 111.813 108.800 0.011 0.000 2.184 152 G HA2 -0.253 3.707 3.960 0.000 0.000 0.264 152 G HA3 -0.253 3.707 3.960 0.000 0.000 0.264 152 G C 0.331 175.235 174.900 0.007 0.000 0.975 152 G CA -0.340 44.764 45.100 0.007 0.000 0.642 152 G HN 0.368 nan 8.290 nan 0.000 0.536 153 I N 1.108 121.670 120.570 -0.015 0.000 2.588 153 I HA 0.229 4.399 4.170 0.000 0.000 0.283 153 I C 0.958 177.101 176.117 0.043 0.000 1.119 153 I CA 0.023 61.322 61.300 -0.001 0.000 1.419 153 I CB 1.261 39.200 38.000 -0.102 0.000 1.394 153 I HN -0.108 nan 8.210 nan 0.000 0.562 154 V N 8.693 128.701 119.914 0.157 0.000 2.394 154 V HA 0.295 4.415 4.120 0.000 0.000 0.282 154 V C -2.018 174.172 176.094 0.159 0.000 1.031 154 V CA -1.489 60.901 62.300 0.149 0.000 0.881 154 V CB 1.642 33.613 31.823 0.247 0.000 0.982 154 V HN 0.622 nan 8.190 nan 0.000 0.451 155 P HA 0.357 nan 4.420 nan 0.000 0.286 155 P C -0.086 177.280 177.300 0.111 0.000 1.269 155 P CA -0.188 62.943 63.100 0.051 0.000 0.787 155 P CB 1.817 33.462 31.700 -0.090 0.000 0.920 156 L N 2.084 123.415 121.223 0.180 0.000 2.600 156 L HA 0.353 4.693 4.340 0.000 0.000 0.213 156 L C 0.420 177.413 176.870 0.206 0.000 1.045 156 L CA 0.210 55.170 54.840 0.199 0.000 0.863 156 L CB 0.132 42.350 42.059 0.264 0.000 1.189 156 L HN 0.245 nan 8.230 nan 0.000 0.484 157 L N 0.921 122.299 121.223 0.259 0.000 2.516 157 L HA 0.567 4.907 4.340 0.000 0.000 0.267 157 L C -1.465 175.635 176.870 0.384 0.000 0.957 157 L CA -0.315 54.691 54.840 0.276 0.000 0.860 157 L CB 1.838 44.069 42.059 0.286 0.000 1.265 157 L HN -0.130 nan 8.230 nan 0.000 0.403 158 L N 5.080 126.523 121.223 0.366 0.000 2.346 158 L HA 0.603 4.943 4.340 0.000 0.000 0.274 158 L C -1.294 175.855 176.870 0.466 0.000 1.007 158 L CA -1.001 54.071 54.840 0.386 0.000 0.818 158 L CB 2.154 44.337 42.059 0.206 0.000 1.284 158 L HN 0.483 nan 8.230 nan 0.000 0.424 159 L N 2.931 124.302 121.223 0.247 0.000 2.372 159 L HA 0.398 4.739 4.340 0.000 0.000 0.273 159 L C -0.534 176.023 176.870 -0.521 0.000 0.989 159 L CA -0.356 54.284 54.840 -0.332 0.000 0.841 159 L CB 1.202 42.888 42.059 -0.622 0.000 1.225 159 L HN 0.422 nan 8.230 nan 0.000 0.414 160 D N 5.277 124.904 120.400 -1.289 0.000 2.382 160 D HA 0.069 4.709 4.640 0.000 0.000 0.259 160 D C 0.439 176.179 176.300 -0.933 0.000 1.224 160 D CA 0.204 52.952 54.000 -2.086 0.000 0.894 160 D CB 0.751 40.211 40.800 -2.232 0.000 1.127 160 D HN 0.444 nan 8.370 nan 0.000 0.487 161 M N 3.146 122.285 119.600 -0.767 0.000 2.484 161 M HA 0.111 4.591 4.480 0.000 0.000 0.307 161 M C -0.591 175.649 176.300 -0.100 0.000 1.149 161 M CA -0.504 54.666 55.300 -0.217 0.000 0.972 161 M CB -0.486 32.005 32.600 -0.181 0.000 1.400 161 M HN 0.324 nan 8.290 nan 0.000 0.508 162 W N 1.692 122.612 121.300 -0.633 0.000 2.190 162 W HA 0.128 4.788 4.660 0.000 0.000 0.330 162 W C 1.515 177.609 176.519 -0.708 0.000 1.299 162 W CA 0.134 57.106 57.345 -0.622 0.000 1.215 162 W CB 0.471 29.320 29.460 -1.017 0.000 1.147 162 W HN 0.304 nan 8.180 nan 0.000 0.563 163 E N 0.370 120.272 120.200 -0.498 0.000 2.147 163 E HA -0.324 4.026 4.350 0.000 0.000 0.199 163 E C 1.879 178.008 176.600 -0.785 0.000 1.005 163 E CA 1.877 57.745 56.400 -0.887 0.000 0.810 163 E CB -0.269 29.119 29.700 -0.520 0.000 0.736 163 E HN 0.650 nan 8.360 nan 0.000 0.460 164 H N -1.373 117.455 119.070 -0.403 0.000 2.561 164 H HA 0.191 4.747 4.556 0.000 0.000 0.278 164 H C 1.437 176.483 175.328 -0.470 0.000 1.014 164 H CA 0.516 56.334 56.048 -0.383 0.000 1.211 164 H CB 0.149 29.668 29.762 -0.405 0.000 1.365 164 H HN 0.103 nan 8.280 nan 0.000 0.594 165 A N 0.594 123.151 122.820 -0.437 0.000 2.275 165 A HA 0.162 4.482 4.320 0.000 0.000 0.212 165 A C 1.182 178.579 177.584 -0.313 0.000 1.201 165 A CA 0.072 51.933 52.037 -0.294 0.000 0.843 165 A CB -0.468 18.327 19.000 -0.342 0.000 0.873 165 A HN 0.633 nan 8.150 nan 0.000 0.492 166 F N -6.590 113.086 119.950 -0.456 0.000 2.897 166 F HA 0.317 4.844 4.527 0.000 0.000 0.377 166 F C 1.310 177.054 175.800 -0.092 0.000 0.917 166 F CA -0.615 57.098 58.000 -0.478 0.000 1.079 166 F CB -0.146 38.149 39.000 -1.174 0.000 1.068 166 F HN -0.036 nan 8.300 nan 0.000 0.581 167 Y N 2.120 122.105 120.300 -0.525 0.000 2.029 167 Y HA -0.306 4.244 4.550 0.000 0.000 0.269 167 Y C 2.326 178.200 175.900 -0.043 0.000 1.201 167 Y CA 2.893 60.824 58.100 -0.283 0.000 1.115 167 Y CB -0.508 37.746 38.460 -0.343 0.000 0.945 167 Y HN 0.162 nan 8.280 nan 0.000 0.497 168 L N -0.218 121.077 121.223 0.119 0.000 2.349 168 L HA -0.258 4.082 4.340 0.000 0.000 0.220 168 L C 2.282 179.182 176.870 0.050 0.000 1.130 168 L CA 1.921 56.819 54.840 0.095 0.000 0.791 168 L CB -0.329 41.782 42.059 0.087 0.000 0.918 168 L HN 0.475 nan 8.230 nan 0.000 0.444 169 Q N -1.912 117.928 119.800 0.065 0.000 2.369 169 Q HA -0.035 4.305 4.340 0.000 0.000 0.254 169 Q C 1.099 177.014 176.000 -0.141 0.000 0.858 169 Q CA 0.179 55.967 55.803 -0.025 0.000 0.961 169 Q CB 0.402 29.136 28.738 -0.007 0.000 1.119 169 Q HN 0.461 nan 8.270 nan 0.000 0.538 170 Y N 0.526 120.838 120.300 0.020 0.000 2.500 170 Y HA 0.333 4.883 4.550 0.000 0.000 0.246 170 Y C 0.092 175.944 175.900 -0.081 0.000 1.146 170 Y CA -0.436 57.676 58.100 0.020 0.000 1.230 170 Y CB 0.885 39.404 38.460 0.097 0.000 1.214 170 Y HN -0.023 nan 8.280 nan 0.000 0.526 171 K N 0.435 120.753 120.400 -0.137 0.000 1.987 171 K HA -0.310 4.010 4.320 0.000 0.000 0.206 171 K C 0.452 176.702 176.600 -0.585 0.000 1.587 171 K CA 1.602 57.534 56.287 -0.591 0.000 0.589 171 K CB -1.065 31.218 32.500 -0.363 0.000 0.682 171 K HN 0.406 nan 8.250 nan 0.000 0.876 172 N N 1.049 119.542 118.700 -0.345 0.000 2.421 172 N HA 0.009 4.749 4.740 0.000 0.000 0.201 172 N C -0.131 175.418 175.510 0.064 0.000 1.198 172 N CA 0.557 53.598 53.050 -0.016 0.000 0.838 172 N CB -0.000 38.521 38.487 0.056 0.000 1.011 172 N HN 0.225 nan 8.380 nan 0.000 0.463 173 V N 1.819 121.762 119.914 0.048 0.000 2.071 173 V HA 0.022 4.142 4.120 0.000 0.000 0.254 173 V C 1.846 177.899 176.094 -0.068 0.000 1.456 173 V CA -0.577 61.749 62.300 0.043 0.000 1.383 173 V CB -0.513 31.371 31.823 0.103 0.000 1.433 173 V HN 0.335 nan 8.190 nan 0.000 0.499 174 K N 1.587 121.859 120.400 -0.213 0.000 2.032 174 K HA -0.137 4.183 4.320 0.000 0.000 0.209 174 K C 1.599 177.984 176.600 -0.359 0.000 1.048 174 K CA 1.861 57.802 56.287 -0.577 0.000 0.927 174 K CB -0.572 31.530 32.500 -0.664 0.000 0.712 174 K HN 0.388 nan 8.250 nan 0.000 0.441 175 V N 2.540 122.355 119.914 -0.165 0.000 2.546 175 V HA -0.232 3.888 4.120 0.000 0.000 0.254 175 V C 1.297 177.419 176.094 0.046 0.000 1.076 175 V CA 2.243 64.520 62.300 -0.039 0.000 1.087 175 V CB -0.634 31.221 31.823 0.053 0.000 0.674 175 V HN 0.398 nan 8.190 nan 0.000 0.470 176 D N -1.530 118.889 120.400 0.031 0.000 2.354 176 D HA 0.008 4.648 4.640 0.000 0.000 0.209 176 D C 1.599 177.845 176.300 -0.089 0.000 1.015 176 D CA 0.309 54.383 54.000 0.123 0.000 0.867 176 D CB 0.071 41.063 40.800 0.320 0.000 0.933 176 D HN 0.487 nan 8.370 nan 0.000 0.520 177 F N 1.866 121.460 119.950 -0.593 0.000 2.219 177 F HA 0.176 4.703 4.527 0.000 0.000 0.294 177 F C 2.065 177.641 175.800 -0.373 0.000 1.086 177 F CA 0.847 58.236 58.000 -1.018 0.000 1.330 177 F CB -0.416 37.953 39.000 -1.053 0.000 1.047 177 F HN -0.077 nan 8.300 nan 0.000 0.495 178 A N 0.415 122.951 122.820 -0.473 0.000 1.940 178 A HA -0.204 4.116 4.320 0.000 0.000 0.219 178 A C 2.299 179.842 177.584 -0.068 0.000 1.176 178 A CA 1.950 53.752 52.037 -0.393 0.000 0.631 178 A CB -0.700 18.132 19.000 -0.279 0.000 0.814 178 A HN 0.458 nan 8.150 nan 0.000 0.446 179 K N -0.896 119.579 120.400 0.124 0.000 2.186 179 K HA 0.182 4.502 4.320 0.000 0.000 0.202 179 K C 2.123 178.863 176.600 0.232 0.000 1.052 179 K CA 0.699 57.173 56.287 0.312 0.000 0.965 179 K CB -0.141 32.489 32.500 0.217 0.000 0.746 179 K HN 0.406 nan 8.250 nan 0.000 0.457 180 A N 0.732 123.631 122.820 0.132 0.000 2.067 180 A HA -0.158 4.162 4.320 0.000 0.000 0.219 180 A C 1.816 179.448 177.584 0.081 0.000 1.158 180 A CA 0.838 52.997 52.037 0.204 0.000 0.661 180 A CB -0.645 18.519 19.000 0.274 0.000 0.801 180 A HN 0.415 nan 8.150 nan 0.000 0.452 181 F N -0.366 119.423 119.950 -0.269 0.000 2.120 181 F HA -0.233 4.294 4.527 0.000 0.000 0.300 181 F C 1.852 177.484 175.800 -0.281 0.000 1.095 181 F CA 1.572 59.321 58.000 -0.418 0.000 1.249 181 F CB -0.740 37.813 39.000 -0.745 0.000 0.995 181 F HN 0.433 nan 8.300 nan 0.000 0.480 182 W N 0.720 121.775 121.300 -0.408 0.000 2.389 182 W HA -0.227 4.433 4.660 0.000 0.000 0.267 182 W C 1.367 177.680 176.519 -0.343 0.000 1.219 182 W CA 0.547 57.647 57.345 -0.408 0.000 1.189 182 W CB -0.406 28.998 29.460 -0.092 0.000 1.129 182 W HN 0.031 nan 8.180 nan 0.000 0.581 183 N N -0.087 118.536 118.700 -0.129 0.000 2.268 183 N HA 0.005 4.746 4.740 0.000 0.000 0.204 183 N C 0.792 176.058 175.510 -0.405 0.000 1.124 183 N CA 0.871 53.770 53.050 -0.251 0.000 0.838 183 N CB 0.452 38.678 38.487 -0.435 0.000 0.994 183 N HN 0.210 nan 8.380 nan 0.000 0.489 184 V N -4.238 115.419 119.914 -0.429 0.000 3.440 184 V HA 0.302 4.422 4.120 0.000 0.000 0.301 184 V C 0.371 176.202 176.094 -0.438 0.000 1.555 184 V CA -0.376 61.687 62.300 -0.395 0.000 1.095 184 V CB 0.005 31.625 31.823 -0.338 0.000 0.936 184 V HN -0.260 nan 8.190 nan 0.000 0.452 185 V N 3.395 122.949 119.914 -0.599 0.000 2.572 185 V HA 0.248 4.368 4.120 0.000 0.000 0.291 185 V C 0.604 176.400 176.094 -0.496 0.000 1.039 185 V CA 0.519 62.399 62.300 -0.699 0.000 1.055 185 V CB 1.054 32.254 31.823 -1.038 0.000 0.969 185 V HN 0.655 nan 8.190 nan 0.000 0.482 186 N N 4.691 123.204 118.700 -0.311 0.000 2.767 186 N HA 0.117 4.857 4.740 0.000 0.000 0.238 186 N C 0.609 176.098 175.510 -0.034 0.000 1.083 186 N CA -0.381 52.603 53.050 -0.109 0.000 0.964 186 N CB 0.162 38.645 38.487 -0.007 0.000 1.252 186 N HN 0.663 nan 8.380 nan 0.000 0.512 187 W N 2.496 123.810 121.300 0.023 0.000 2.359 187 W HA -0.171 4.489 4.660 -0.000 0.000 0.275 187 W C 2.049 178.588 176.519 0.033 0.000 1.217 187 W CA 0.765 58.132 57.345 0.035 0.000 1.196 187 W CB -0.119 29.352 29.460 0.018 0.000 1.129 187 W HN 0.634 nan 8.180 nan 0.000 0.566 188 A N 0.056 123.019 122.820 0.237 0.000 1.930 188 A HA -0.236 4.084 4.320 0.000 0.000 0.217 188 A C 1.621 179.292 177.584 0.144 0.000 1.175 188 A CA 2.000 54.132 52.037 0.158 0.000 0.627 188 A CB -0.917 18.151 19.000 0.112 0.000 0.815 188 A HN 0.344 nan 8.150 nan 0.000 0.443 189 D N -0.652 119.828 120.400 0.133 0.000 2.144 189 D HA -0.101 4.539 4.640 0.000 0.000 0.200 189 D C 1.670 178.056 176.300 0.144 0.000 0.978 189 D CA 1.391 55.463 54.000 0.120 0.000 0.833 189 D CB 0.041 40.907 40.800 0.109 0.000 0.961 189 D HN 0.160 nan 8.370 nan 0.000 0.470 190 V N 0.270 120.293 119.914 0.182 0.000 2.427 190 V HA -0.185 3.935 4.120 0.000 0.000 0.248 190 V C 2.414 178.650 176.094 0.237 0.000 1.051 190 V CA 1.606 64.043 62.300 0.227 0.000 1.048 190 V CB -0.784 31.217 31.823 0.297 0.000 0.666 190 V HN 0.250 nan 8.190 nan 0.000 0.456 191 Q N 0.952 120.888 119.800 0.226 0.000 2.119 191 Q HA -0.167 4.173 4.340 0.000 0.000 0.201 191 Q C 2.420 178.520 176.000 0.166 0.000 0.972 191 Q CA 2.247 58.160 55.803 0.183 0.000 0.847 191 Q CB -0.591 28.225 28.738 0.130 0.000 0.903 191 Q HN 0.611 nan 8.270 nan 0.000 0.433 192 S N -0.678 115.098 115.700 0.127 0.000 2.406 192 S HA -0.068 4.402 4.470 0.000 0.000 0.228 192 S C 1.889 176.531 174.600 0.069 0.000 1.020 192 S CA 0.830 59.078 58.200 0.081 0.000 0.965 192 S CB -0.139 63.104 63.200 0.072 0.000 0.798 192 S HN 0.466 nan 8.310 nan 0.000 0.488 193 R N -1.114 119.447 120.500 0.101 0.000 2.193 193 R HA 0.049 4.389 4.340 0.000 0.000 0.213 193 R C 2.082 178.419 176.300 0.061 0.000 1.055 193 R CA 1.180 57.325 56.100 0.075 0.000 0.995 193 R CB -0.355 30.012 30.300 0.113 0.000 0.893 193 R HN 0.639 nan 8.270 nan 0.000 0.459 194 Y N 0.776 121.059 120.300 -0.027 0.000 2.337 194 Y HA 0.003 4.553 4.550 0.000 0.000 0.293 194 Y C 2.026 177.806 175.900 -0.200 0.000 1.123 194 Y CA 0.716 58.734 58.100 -0.138 0.000 1.201 194 Y CB -0.213 38.192 38.460 -0.091 0.000 1.011 194 Y HN -0.013 nan 8.280 nan 0.000 0.545 195 A N 0.859 123.572 122.820 -0.179 0.000 1.877 195 A HA -0.097 4.224 4.320 0.000 0.000 0.216 195 A C 2.443 179.864 177.584 -0.271 0.000 1.186 195 A CA 2.026 53.901 52.037 -0.269 0.000 0.620 195 A CB -1.509 17.450 19.000 -0.068 0.000 0.822 195 A HN 0.582 nan 8.150 nan 0.000 0.443 196 A N -0.381 122.346 122.820 -0.155 0.000 1.969 196 A HA 0.230 4.551 4.320 0.000 0.000 0.218 196 A C 2.406 179.893 177.584 -0.162 0.000 1.169 196 A CA 1.825 53.790 52.037 -0.120 0.000 0.635 196 A CB -0.833 18.137 19.000 -0.050 0.000 0.810 196 A HN 1.055 nan 8.150 nan 0.000 0.445 197 A N -0.406 122.276 122.820 -0.230 0.000 2.015 197 A HA 0.004 4.324 4.320 0.000 0.000 0.219 197 A C 2.054 179.410 177.584 -0.379 0.000 1.163 197 A CA 1.986 53.890 52.037 -0.222 0.000 0.646 197 A CB -0.836 18.011 19.000 -0.256 0.000 0.806 197 A HN 0.793 nan 8.150 nan 0.000 0.448 198 T N -3.477 110.692 114.554 -0.641 0.000 3.214 198 T HA 0.379 4.729 4.350 0.000 0.000 0.264 198 T C 0.593 175.117 174.700 -0.294 0.000 1.012 198 T CA 0.309 62.057 62.100 -0.587 0.000 0.901 198 T CB -0.131 68.124 68.868 -1.021 0.000 1.070 198 T HN 0.083 nan 8.240 nan 0.000 0.561 199 S N 0.000 115.578 115.700 -0.204 0.000 2.498 199 S HA 0.000 4.470 4.470 0.000 0.000 0.327 199 S CA 0.000 58.129 58.200 -0.118 0.000 1.107 199 S CB 0.000 63.146 63.200 -0.090 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517