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 1ids_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 VYDHQTNFPL 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 0.000 177.472 177.584 -0.187 0.000 1.274 2 A CA 0.000 51.972 52.037 -0.107 0.000 0.836 2 A CB 0.000 18.956 19.000 -0.074 0.000 0.831 3 E N -0.504 119.613 120.200 -0.138 0.000 2.416 3 E HA 0.325 4.675 4.350 -0.001 0.000 0.254 3 E C -1.073 175.407 176.600 -0.199 0.000 1.241 3 E CA 0.092 56.403 56.400 -0.148 0.000 0.969 3 E CB 0.207 29.881 29.700 -0.042 0.000 0.999 3 E HN 0.453 nan 8.360 nan 0.000 0.481 4 Y N 0.374 120.683 120.300 0.015 0.000 2.307 4 Y HA 0.194 4.744 4.550 -0.001 0.000 0.324 4 Y C 0.763 176.632 175.900 -0.052 0.000 1.238 4 Y CA -0.095 58.024 58.100 0.031 0.000 1.280 4 Y CB 1.400 39.863 38.460 0.005 0.000 1.248 4 Y HN 0.397 nan 8.280 nan 0.000 0.508 5 T N 0.162 114.804 114.554 0.148 0.000 2.906 5 T HA 0.489 4.838 4.350 -0.001 0.000 0.295 5 T C -1.258 173.429 174.700 -0.022 0.000 1.061 5 T CA -1.024 61.086 62.100 0.017 0.000 1.000 5 T CB 1.488 70.378 68.868 0.037 0.000 1.103 5 T HN 0.437 nan 8.240 nan 0.000 0.486 6 L N 3.913 125.056 121.223 -0.132 0.000 2.315 6 L HA 0.451 4.791 4.340 -0.001 0.000 0.283 6 L C -2.059 174.777 176.870 -0.057 0.000 1.089 6 L CA -1.437 53.261 54.840 -0.237 0.000 0.833 6 L CB 0.019 41.871 42.059 -0.345 0.000 1.170 6 L HN 0.527 nan 8.230 nan 0.000 0.442 7 P HA 0.179 nan 4.420 nan 0.000 0.274 7 P C -1.127 176.211 177.300 0.063 0.000 1.237 7 P CA -0.408 62.752 63.100 0.102 0.000 0.793 7 P CB 0.696 32.523 31.700 0.212 0.000 0.977 8 D N 0.533 120.911 120.400 -0.037 0.000 2.264 8 D HA 0.258 4.898 4.640 -0.001 0.000 0.249 8 D C 0.428 176.505 176.300 -0.373 0.000 1.070 8 D CA -0.227 53.671 54.000 -0.170 0.000 0.912 8 D CB 0.854 41.567 40.800 -0.145 0.000 1.193 8 D HN 0.229 nan 8.370 nan 0.000 0.427 9 L N 1.504 122.321 121.223 -0.678 0.000 2.417 9 L HA 0.058 4.397 4.340 -0.001 0.000 0.268 9 L C 1.118 177.583 176.870 -0.676 0.000 1.158 9 L CA -0.150 54.110 54.840 -0.966 0.000 0.819 9 L CB 0.548 41.798 42.059 -1.348 0.000 1.112 9 L HN 0.242 nan 8.230 nan 0.000 0.458 10 D N 1.614 121.613 120.400 -0.669 0.000 2.328 10 D HA 0.087 4.726 4.640 -0.001 0.000 0.221 10 D C -0.425 175.824 176.300 -0.085 0.000 1.072 10 D CA 0.428 54.276 54.000 -0.254 0.000 0.850 10 D CB 0.273 41.059 40.800 -0.023 0.000 0.922 10 D HN 0.357 nan 8.370 nan 0.000 0.516 11 W N -0.178 121.054 121.300 -0.115 0.000 3.074 11 W HA 0.313 4.972 4.660 -0.002 0.000 0.332 11 W C -0.581 175.840 176.519 -0.164 0.000 1.253 11 W CA -0.902 56.385 57.345 -0.097 0.000 1.180 11 W CB 0.129 29.567 29.460 -0.037 0.000 1.445 11 W HN -0.310 nan 8.180 nan 0.000 0.573 12 D N 0.444 120.973 120.400 0.215 0.000 2.399 12 D HA -0.049 4.590 4.640 -0.001 0.000 0.241 12 D C 0.620 177.100 176.300 0.299 0.000 1.133 12 D CA 0.170 54.206 54.000 0.059 0.000 0.890 12 D CB 1.015 41.858 40.800 0.073 0.000 1.201 12 D HN 0.266 nan 8.370 nan 0.000 0.432 13 Y N 1.881 122.299 120.300 0.198 0.000 2.193 13 Y HA -0.087 4.463 4.550 -0.001 0.000 0.285 13 Y C 2.451 178.534 175.900 0.306 0.000 1.166 13 Y CA 1.562 59.819 58.100 0.261 0.000 1.181 13 Y CB -0.516 38.030 38.460 0.144 0.000 0.976 13 Y HN 0.586 nan 8.280 nan 0.000 0.520 14 G N -1.713 107.303 108.800 0.360 0.000 3.284 14 G HA2 0.265 4.224 3.960 -0.001 0.000 0.236 14 G HA3 0.265 4.224 3.960 -0.001 0.000 0.236 14 G C 1.635 176.631 174.900 0.159 0.000 1.158 14 G CA 0.408 45.649 45.100 0.235 0.000 0.774 14 G HN 0.395 nan 8.290 nan 0.000 0.545 15 A N 0.458 123.382 122.820 0.173 0.000 2.067 15 A HA 0.154 4.473 4.320 -0.001 0.000 0.219 15 A C 2.063 179.611 177.584 -0.061 0.000 1.158 15 A CA 0.617 52.686 52.037 0.052 0.000 0.661 15 A CB -0.153 18.895 19.000 0.079 0.000 0.801 15 A HN 0.385 nan 8.150 nan 0.000 0.452 16 L N -0.063 121.111 121.223 -0.082 0.000 2.558 16 L HA 0.059 4.398 4.340 -0.001 0.000 0.225 16 L C 0.242 177.144 176.870 0.053 0.000 1.128 16 L CA -0.184 54.616 54.840 -0.067 0.000 0.868 16 L CB -0.408 41.581 42.059 -0.117 0.000 1.006 16 L HN 0.405 nan 8.230 nan 0.000 0.454 17 E N 2.068 122.289 120.200 0.035 0.000 2.418 17 E HA -0.014 4.336 4.350 -0.001 0.000 0.261 17 E C -1.498 175.002 176.600 -0.166 0.000 1.070 17 E CA -1.068 55.322 56.400 -0.017 0.000 0.931 17 E CB 0.439 30.146 29.700 0.012 0.000 0.954 17 E HN 0.044 nan 8.360 nan 0.000 0.439 18 P HA -0.005 nan 4.420 nan 0.000 0.255 18 P C 0.553 177.774 177.300 -0.133 0.000 1.248 18 P CA 0.553 63.533 63.100 -0.200 0.000 0.807 18 P CB 0.254 31.832 31.700 -0.205 0.000 1.150 19 H N 0.613 119.770 119.070 0.144 0.000 2.353 19 H HA 0.096 4.651 4.556 -0.001 0.000 0.300 19 H C 0.985 176.530 175.328 0.363 0.000 1.090 19 H CA 0.955 57.143 56.048 0.233 0.000 1.327 19 H CB 0.097 29.948 29.762 0.149 0.000 1.383 19 H HN 0.232 nan 8.280 nan 0.000 0.508 20 I N 1.409 122.209 120.570 0.383 0.000 2.500 20 I HA 0.056 4.225 4.170 -0.001 0.000 0.286 20 I C 0.004 176.290 176.117 0.282 0.000 1.063 20 I CA -0.710 60.843 61.300 0.423 0.000 1.062 20 I CB 2.095 40.394 38.000 0.498 0.000 1.223 20 I HN 0.017 nan 8.210 nan 0.000 0.435 21 S N 3.695 119.532 115.700 0.229 0.000 2.568 21 S HA 0.121 4.591 4.470 -0.001 0.000 0.282 21 S C 1.346 176.075 174.600 0.215 0.000 1.338 21 S CA 0.220 58.519 58.200 0.164 0.000 1.045 21 S CB 1.462 64.723 63.200 0.102 0.000 0.873 21 S HN 0.855 nan 8.310 nan 0.000 0.516 22 G N 0.962 109.877 108.800 0.191 0.000 2.443 22 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.219 22 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.219 22 G C 1.282 176.281 174.900 0.166 0.000 1.131 22 G CA 0.719 45.958 45.100 0.232 0.000 0.775 22 G HN 0.840 nan 8.290 nan 0.000 0.547 23 Q N -0.233 119.641 119.800 0.124 0.000 2.079 23 Q HA -0.009 4.330 4.340 -0.001 0.000 0.200 23 Q C 2.490 178.547 176.000 0.095 0.000 0.974 23 Q CA 0.880 56.732 55.803 0.082 0.000 0.840 23 Q CB -0.157 28.623 28.738 0.070 0.000 0.898 23 Q HN 0.539 nan 8.270 nan 0.000 0.430 24 I N 1.026 121.683 120.570 0.146 0.000 2.202 24 I HA -0.271 3.899 4.170 -0.001 0.000 0.242 24 I C 1.938 178.234 176.117 0.298 0.000 1.091 24 I CA 0.766 62.176 61.300 0.183 0.000 1.368 24 I CB -0.335 37.777 38.000 0.187 0.000 1.058 24 I HN 0.251 nan 8.210 nan 0.000 0.410 25 N N 0.699 119.614 118.700 0.359 0.000 2.104 25 N HA -0.248 4.492 4.740 -0.001 0.000 0.190 25 N C 1.720 177.275 175.510 0.076 0.000 1.024 25 N CA 1.388 54.722 53.050 0.474 0.000 0.853 25 N CB -0.260 38.574 38.487 0.578 0.000 1.008 25 N HN 0.423 nan 8.380 nan 0.000 0.424 26 E N 0.495 120.519 120.200 -0.294 0.000 2.017 26 E HA -0.100 4.249 4.350 -0.001 0.000 0.193 26 E C 2.076 178.564 176.600 -0.188 0.000 0.997 26 E CA 0.781 56.752 56.400 -0.716 0.000 0.804 26 E CB -0.131 29.274 29.700 -0.492 0.000 0.757 26 E HN 0.223 nan 8.360 nan 0.000 0.448 27 L N 0.145 121.377 121.223 0.015 0.000 1.989 27 L HA -0.253 4.087 4.340 -0.001 0.000 0.211 27 L C 2.725 179.792 176.870 0.329 0.000 1.071 27 L CA 1.900 56.816 54.840 0.126 0.000 0.749 27 L CB -0.718 41.441 42.059 0.167 0.000 0.890 27 L HN 0.405 nan 8.230 nan 0.000 0.431 28 H N -1.492 117.765 119.070 0.312 0.000 2.321 28 H HA -0.278 4.277 4.556 -0.001 0.000 0.295 28 H C 2.419 178.057 175.328 0.516 0.000 1.102 28 H CA 1.995 58.292 56.048 0.417 0.000 1.266 28 H CB 0.126 30.221 29.762 0.555 0.000 1.363 28 H HN 0.398 nan 8.280 nan 0.000 0.492 29 H N -0.303 119.029 119.070 0.437 0.000 2.276 29 H HA -0.094 4.461 4.556 -0.001 0.000 0.307 29 H C 2.581 177.977 175.328 0.114 0.000 1.061 29 H CA 1.705 57.907 56.048 0.257 0.000 1.336 29 H CB -0.035 29.663 29.762 -0.106 0.000 1.396 29 H HN 0.444 nan 8.280 nan 0.000 0.503 30 S N 0.063 115.735 115.700 -0.047 0.000 2.447 30 S HA -0.031 4.438 4.470 -0.001 0.000 0.233 30 S C 1.699 176.217 174.600 -0.136 0.000 1.006 30 S CA 0.644 58.767 58.200 -0.129 0.000 0.957 30 S CB 0.172 63.362 63.200 -0.017 0.000 0.773 30 S HN 0.269 nan 8.310 nan 0.000 0.507 31 K N 0.582 120.918 120.400 -0.107 0.000 2.267 31 K HA 0.269 4.589 4.320 -0.001 0.000 0.213 31 K C 2.162 178.563 176.600 -0.332 0.000 1.060 31 K CA 0.815 56.962 56.287 -0.232 0.000 0.935 31 K CB -1.077 31.244 32.500 -0.298 0.000 1.096 31 K HN 0.430 nan 8.250 nan 0.000 0.468 32 H N 0.656 119.615 119.070 -0.185 0.000 2.256 32 H HA -0.112 4.443 4.556 -0.001 0.000 0.299 32 H C 2.242 177.327 175.328 -0.405 0.000 1.071 32 H CA 1.887 57.724 56.048 -0.351 0.000 1.280 32 H CB -0.403 29.153 29.762 -0.343 0.000 1.370 32 H HN 0.430 nan 8.280 nan 0.000 0.490 33 H N 0.466 119.431 119.070 -0.175 0.000 2.352 33 H HA -0.116 4.440 4.556 -0.001 0.000 0.299 33 H C 2.283 177.532 175.328 -0.132 0.000 1.097 33 H CA 0.933 56.923 56.048 -0.096 0.000 1.311 33 H CB 0.172 30.003 29.762 0.116 0.000 1.377 33 H HN 0.360 nan 8.280 nan 0.000 0.504 34 A N -0.245 122.497 122.820 -0.131 0.000 1.978 34 A HA -0.183 4.137 4.320 -0.001 0.000 0.220 34 A C 2.434 179.898 177.584 -0.200 0.000 1.170 34 A CA 2.007 53.908 52.037 -0.227 0.000 0.636 34 A CB -0.894 17.963 19.000 -0.238 0.000 0.810 34 A HN 0.514 nan 8.150 nan 0.000 0.448 35 T N -1.145 113.242 114.554 -0.277 0.000 2.821 35 T HA -0.123 4.227 4.350 -0.001 0.000 0.267 35 T C 1.655 176.205 174.700 -0.250 0.000 1.046 35 T CA 1.736 63.647 62.100 -0.314 0.000 1.139 35 T CB -0.412 68.183 68.868 -0.454 0.000 0.871 35 T HN 0.596 nan 8.240 nan 0.000 0.454 36 Y N 0.795 121.071 120.300 -0.040 0.000 2.263 36 Y HA 0.008 4.557 4.550 -0.001 0.000 0.292 36 Y C 2.515 178.354 175.900 -0.101 0.000 1.130 36 Y CA -0.274 57.792 58.100 -0.056 0.000 1.179 36 Y CB -1.086 37.325 38.460 -0.082 0.000 0.998 36 Y HN 0.009 nan 8.280 nan 0.000 0.532 37 V N 0.415 120.306 119.914 -0.040 0.000 2.295 37 V HA -0.298 3.822 4.120 -0.001 0.000 0.246 37 V C 2.399 178.434 176.094 -0.098 0.000 1.049 37 V CA 2.251 64.400 62.300 -0.251 0.000 1.024 37 V CB -0.590 31.008 31.823 -0.375 0.000 0.648 37 V HN 0.291 nan 8.190 nan 0.000 0.447 38 K N 1.096 121.451 120.400 -0.075 0.000 2.097 38 K HA -0.090 4.229 4.320 -0.001 0.000 0.206 38 K C 1.991 178.599 176.600 0.013 0.000 1.049 38 K CA 1.908 58.176 56.287 -0.033 0.000 0.933 38 K CB -0.858 31.610 32.500 -0.054 0.000 0.717 38 K HN 0.382 nan 8.250 nan 0.000 0.442 39 G N -0.269 108.550 108.800 0.032 0.000 2.421 39 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.217 39 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.217 39 G C 1.590 176.547 174.900 0.096 0.000 1.143 39 G CA 0.659 45.813 45.100 0.089 0.000 0.784 39 G HN 0.436 nan 8.290 nan 0.000 0.541 40 A N 1.059 123.915 122.820 0.060 0.000 1.929 40 A HA 0.004 4.324 4.320 -0.001 0.000 0.216 40 A C 2.231 179.903 177.584 0.147 0.000 1.176 40 A CA 1.502 53.565 52.037 0.043 0.000 0.628 40 A CB -0.307 18.594 19.000 -0.165 0.000 0.816 40 A HN 0.303 nan 8.150 nan 0.000 0.444 41 N N 0.454 119.252 118.700 0.163 0.000 2.244 41 N HA -0.109 4.630 4.740 -0.001 0.000 0.183 41 N C 0.883 176.459 175.510 0.110 0.000 1.016 41 N CA 1.448 54.601 53.050 0.172 0.000 0.866 41 N CB -0.304 38.253 38.487 0.115 0.000 0.980 41 N HN 0.419 nan 8.380 nan 0.000 0.430 42 D N 0.453 120.905 120.400 0.088 0.000 2.149 42 D HA 0.056 4.695 4.640 -0.001 0.000 0.201 42 D C 1.826 178.175 176.300 0.082 0.000 0.972 42 D CA 0.812 54.855 54.000 0.071 0.000 0.835 42 D CB -0.184 40.653 40.800 0.062 0.000 0.966 42 D HN 0.183 nan 8.370 nan 0.000 0.476 43 A N 0.335 123.216 122.820 0.101 0.000 1.898 43 A HA -0.116 4.203 4.320 -0.001 0.000 0.216 43 A C 2.439 180.087 177.584 0.107 0.000 1.181 43 A CA 1.074 53.174 52.037 0.105 0.000 0.620 43 A CB -0.786 18.285 19.000 0.118 0.000 0.819 43 A HN 0.127 nan 8.150 nan 0.000 0.442 44 V N -0.096 119.893 119.914 0.125 0.000 2.287 44 V HA -0.276 3.843 4.120 -0.001 0.000 0.248 44 V C 3.076 179.225 176.094 0.091 0.000 1.053 44 V CA 2.087 64.462 62.300 0.126 0.000 1.027 44 V CB -1.167 30.757 31.823 0.168 0.000 0.646 44 V HN 0.623 nan 8.190 nan 0.000 0.447 45 A N -0.841 122.026 122.820 0.079 0.000 1.902 45 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 45 A C 2.297 179.911 177.584 0.051 0.000 1.181 45 A CA 1.611 53.681 52.037 0.055 0.000 0.623 45 A CB -0.452 18.576 19.000 0.046 0.000 0.818 45 A HN 0.380 nan 8.150 nan 0.000 0.443 46 K N -0.283 120.152 120.400 0.057 0.000 2.063 46 K HA -0.084 4.235 4.320 -0.001 0.000 0.208 46 K C 1.847 178.480 176.600 0.055 0.000 1.048 46 K CA 1.298 57.615 56.287 0.051 0.000 0.928 46 K CB -0.572 31.964 32.500 0.060 0.000 0.713 46 K HN 0.565 nan 8.250 nan 0.000 0.442 47 L N 0.589 121.859 121.223 0.077 0.000 2.156 47 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 47 L C 2.241 179.163 176.870 0.086 0.000 1.095 47 L CA 0.943 55.844 54.840 0.102 0.000 0.770 47 L CB -0.228 41.900 42.059 0.115 0.000 0.914 47 L HN 0.202 nan 8.230 nan 0.000 0.439 48 E N -0.061 120.176 120.200 0.063 0.000 2.047 48 E HA -0.273 4.076 4.350 -0.001 0.000 0.191 48 E C 2.035 178.649 176.600 0.023 0.000 0.987 48 E CA 1.241 57.669 56.400 0.046 0.000 0.799 48 E CB -0.012 29.711 29.700 0.037 0.000 0.752 48 E HN 0.443 nan 8.360 nan 0.000 0.449 49 E N 0.612 120.820 120.200 0.013 0.000 2.106 49 E HA -0.184 4.165 4.350 -0.001 0.000 0.192 49 E C 2.021 178.595 176.600 -0.043 0.000 0.984 49 E CA 0.903 57.298 56.400 -0.008 0.000 0.806 49 E CB -0.028 29.671 29.700 -0.003 0.000 0.750 49 E HN 0.194 nan 8.360 nan 0.000 0.458 50 A N 1.225 124.010 122.820 -0.057 0.000 1.933 50 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 50 A C 2.169 179.576 177.584 -0.295 0.000 1.175 50 A CA 1.250 53.174 52.037 -0.187 0.000 0.628 50 A CB -0.366 18.537 19.000 -0.162 0.000 0.814 50 A HN 0.161 nan 8.150 nan 0.000 0.444 51 R N -0.828 119.613 120.500 -0.099 0.000 2.090 51 R HA 0.022 4.361 4.340 -0.001 0.000 0.228 51 R C 2.431 178.718 176.300 -0.021 0.000 1.110 51 R CA 1.008 57.105 56.100 -0.005 0.000 0.973 51 R CB -0.313 30.045 30.300 0.097 0.000 0.869 51 R HN 0.508 nan 8.270 nan 0.000 0.440 52 A N 1.203 124.008 122.820 -0.025 0.000 1.929 52 A HA -0.112 4.207 4.320 -0.001 0.000 0.216 52 A C 1.698 179.262 177.584 -0.033 0.000 1.176 52 A CA 1.150 53.176 52.037 -0.017 0.000 0.628 52 A CB -0.047 18.947 19.000 -0.010 0.000 0.816 52 A HN 0.144 nan 8.150 nan 0.000 0.444 53 K N -0.404 119.960 120.400 -0.060 0.000 2.444 53 K HA 0.068 4.387 4.320 -0.001 0.000 0.193 53 K C -0.510 176.042 176.600 -0.081 0.000 1.024 53 K CA 0.374 56.624 56.287 -0.063 0.000 1.077 53 K CB 0.123 32.581 32.500 -0.070 0.000 0.833 53 K HN 0.527 nan 8.250 nan 0.000 0.517 54 E N 1.595 121.731 120.200 -0.107 0.000 2.360 54 E HA -0.218 4.131 4.350 -0.001 0.000 0.238 54 E C -0.733 175.781 176.600 -0.143 0.000 1.186 54 E CA 0.668 57.010 56.400 -0.097 0.000 0.719 54 E CB -1.266 28.419 29.700 -0.024 0.000 1.236 54 E HN 0.277 nan 8.360 nan 0.000 0.386 55 D N -0.284 119.946 120.400 -0.284 0.000 2.469 55 D HA 0.175 4.814 4.640 -0.001 0.000 0.251 55 D C -0.294 175.789 176.300 -0.361 0.000 1.173 55 D CA -0.538 53.331 54.000 -0.218 0.000 0.882 55 D CB 0.672 41.399 40.800 -0.122 0.000 1.129 55 D HN 0.124 nan 8.370 nan 0.000 0.549 56 H N 2.301 121.379 119.070 0.014 0.000 2.481 56 H HA 0.158 4.713 4.556 -0.001 0.000 0.273 56 H C 1.240 176.576 175.328 0.015 0.000 1.145 56 H CA 0.158 56.215 56.048 0.016 0.000 0.964 56 H CB 0.498 30.270 29.762 0.016 0.000 1.722 56 H HN 0.418 nan 8.280 nan 0.000 0.573 57 S N -0.207 115.539 115.700 0.075 0.000 2.423 57 S HA -0.036 4.433 4.470 -0.001 0.000 0.231 57 S C 1.772 176.405 174.600 0.056 0.000 1.014 57 S CA 0.652 58.885 58.200 0.055 0.000 0.965 57 S CB 0.177 63.393 63.200 0.026 0.000 0.785 57 S HN 0.338 nan 8.310 nan 0.000 0.495 58 A N 0.313 123.171 122.820 0.063 0.000 2.713 58 A HA 0.570 4.890 4.320 -0.001 0.000 0.296 58 A C 1.252 178.886 177.584 0.083 0.000 1.255 58 A CA -0.505 51.567 52.037 0.059 0.000 0.955 58 A CB -0.569 18.458 19.000 0.045 0.000 1.149 58 A HN 0.372 nan 8.150 nan 0.000 0.538 59 I N -0.548 120.088 120.570 0.109 0.000 2.264 59 I HA -0.244 3.925 4.170 -0.001 0.000 0.248 59 I C 2.008 178.165 176.117 0.066 0.000 1.111 59 I CA 1.488 62.853 61.300 0.109 0.000 1.382 59 I CB -0.100 37.952 38.000 0.086 0.000 1.060 59 I HN 0.505 nan 8.210 nan 0.000 0.418 60 L N -0.764 120.490 121.223 0.051 0.000 2.046 60 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 60 L C 2.321 179.218 176.870 0.046 0.000 1.077 60 L CA 1.475 56.338 54.840 0.039 0.000 0.747 60 L CB -0.391 41.685 42.059 0.028 0.000 0.896 60 L HN 0.359 nan 8.230 nan 0.000 0.432 61 L N -0.195 121.058 121.223 0.049 0.000 2.056 61 L HA -0.191 4.148 4.340 -0.001 0.000 0.207 61 L C 1.964 178.876 176.870 0.069 0.000 1.078 61 L CA 1.978 56.849 54.840 0.052 0.000 0.749 61 L CB -0.793 41.293 42.059 0.045 0.000 0.901 61 L HN 0.317 nan 8.230 nan 0.000 0.433 62 N N -0.970 117.775 118.700 0.076 0.000 2.188 62 N HA -0.152 4.587 4.740 -0.001 0.000 0.184 62 N C 1.455 177.020 175.510 0.092 0.000 1.018 62 N CA 1.006 54.109 53.050 0.089 0.000 0.858 62 N CB 0.032 38.578 38.487 0.099 0.000 0.989 62 N HN 0.389 nan 8.380 nan 0.000 0.426 63 E N 1.042 121.290 120.200 0.080 0.000 2.152 63 E HA -0.101 4.248 4.350 -0.001 0.000 0.192 63 E C 1.584 178.238 176.600 0.089 0.000 0.983 63 E CA 0.665 57.110 56.400 0.074 0.000 0.818 63 E CB 0.060 29.791 29.700 0.051 0.000 0.758 63 E HN 0.339 nan 8.360 nan 0.000 0.467 64 K N 0.697 121.152 120.400 0.091 0.000 2.076 64 K HA -0.063 4.257 4.320 -0.001 0.000 0.204 64 K C 1.779 178.484 176.600 0.175 0.000 1.051 64 K CA 0.674 57.028 56.287 0.111 0.000 0.949 64 K CB 0.144 32.688 32.500 0.072 0.000 0.726 64 K HN -0.056 nan 8.250 nan 0.000 0.443 65 N N 1.377 120.172 118.700 0.159 0.000 2.166 65 N HA -0.168 4.571 4.740 -0.001 0.000 0.186 65 N C 1.689 177.329 175.510 0.216 0.000 1.019 65 N CA 0.751 53.925 53.050 0.207 0.000 0.856 65 N CB -0.253 38.325 38.487 0.151 0.000 0.993 65 N HN 0.117 nan 8.380 nan 0.000 0.426 66 L N 0.876 122.193 121.223 0.157 0.000 2.005 66 L HA 0.012 4.351 4.340 -0.001 0.000 0.207 66 L C 2.059 179.001 176.870 0.120 0.000 1.072 66 L CA 1.768 56.683 54.840 0.125 0.000 0.744 66 L CB -1.052 41.071 42.059 0.107 0.000 0.895 66 L HN 0.116 nan 8.230 nan 0.000 0.433 67 A N -0.768 122.134 122.820 0.136 0.000 1.865 67 A HA -0.288 4.031 4.320 -0.001 0.000 0.217 67 A C 2.302 179.996 177.584 0.183 0.000 1.191 67 A CA 2.120 54.238 52.037 0.134 0.000 0.623 67 A CB -1.339 17.739 19.000 0.131 0.000 0.826 67 A HN 0.577 nan 8.150 nan 0.000 0.444 68 F N 1.358 121.384 119.950 0.127 0.000 2.075 68 F HA -0.177 4.350 4.527 -0.001 0.000 0.297 68 F C 2.154 178.069 175.800 0.192 0.000 1.113 68 F CA 2.134 60.255 58.000 0.202 0.000 1.218 68 F CB -0.259 38.880 39.000 0.232 0.000 0.984 68 F HN 0.219 nan 8.300 nan 0.000 0.472 69 N N 0.413 119.171 118.700 0.097 0.000 2.216 69 N HA -0.119 4.620 4.740 -0.001 0.000 0.183 69 N C 1.915 177.363 175.510 -0.103 0.000 1.017 69 N CA 1.190 54.246 53.050 0.010 0.000 0.861 69 N CB -0.540 38.056 38.487 0.181 0.000 0.986 69 N HN 0.312 nan 8.380 nan 0.000 0.428 70 L N 1.487 122.656 121.223 -0.090 0.000 2.093 70 L HA 0.044 4.383 4.340 -0.001 0.000 0.208 70 L C 2.113 178.859 176.870 -0.207 0.000 1.085 70 L CA 1.325 56.061 54.840 -0.173 0.000 0.755 70 L CB -0.821 41.157 42.059 -0.135 0.000 0.904 70 L HN 0.058 nan 8.230 nan 0.000 0.435 71 A N -0.722 121.975 122.820 -0.205 0.000 1.969 71 A HA 0.024 4.343 4.320 -0.001 0.000 0.218 71 A C 2.308 179.544 177.584 -0.580 0.000 1.169 71 A CA 1.239 53.115 52.037 -0.268 0.000 0.635 71 A CB -1.391 17.565 19.000 -0.074 0.000 0.810 71 A HN 0.504 nan 8.150 nan 0.000 0.445 72 G N -1.253 107.025 108.800 -0.871 0.000 2.402 72 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.216 72 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.216 72 G C 1.556 175.996 174.900 -0.766 0.000 1.162 72 G CA 1.356 45.429 45.100 -1.712 0.000 0.777 72 G HN 0.677 nan 8.290 nan 0.000 0.539 73 H N 0.339 119.134 119.070 -0.458 0.000 2.357 73 H HA 0.044 4.599 4.556 -0.001 0.000 0.301 73 H C 2.520 177.762 175.328 -0.143 0.000 1.082 73 H CA 1.305 57.289 56.048 -0.105 0.000 1.342 73 H CB -0.334 29.392 29.762 -0.059 0.000 1.389 73 H HN 0.111 nan 8.280 nan 0.000 0.511 74 V N 0.979 120.657 119.914 -0.392 0.000 2.358 74 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 74 V C 2.062 177.884 176.094 -0.453 0.000 1.047 74 V CA 1.900 63.949 62.300 -0.419 0.000 1.035 74 V CB -0.399 31.226 31.823 -0.331 0.000 0.658 74 V HN 0.495 nan 8.190 nan 0.000 0.452 75 N N -0.115 118.195 118.700 -0.649 0.000 2.106 75 N HA -0.138 4.601 4.740 -0.001 0.000 0.188 75 N C 1.758 176.812 175.510 -0.761 0.000 1.029 75 N CA 1.573 54.047 53.050 -0.959 0.000 0.848 75 N CB -0.501 36.957 38.487 -1.715 0.000 1.007 75 N HN 0.618 nan 8.380 nan 0.000 0.423 76 H N -0.381 118.325 119.070 -0.606 0.000 2.423 76 H HA 0.075 4.631 4.556 -0.001 0.000 0.297 76 H C 1.826 176.860 175.328 -0.490 0.000 1.075 76 H CA 1.498 57.147 56.048 -0.665 0.000 1.342 76 H CB -0.167 28.907 29.762 -1.146 0.000 1.395 76 H HN 0.130 nan 8.280 nan 0.000 0.530 77 T N 0.259 114.773 114.554 -0.066 0.000 2.788 77 T HA -0.107 4.243 4.350 -0.001 0.000 0.268 77 T C 2.028 176.815 174.700 0.145 0.000 1.044 77 T CA 1.246 63.501 62.100 0.259 0.000 1.139 77 T CB -0.163 68.745 68.868 0.067 0.000 0.867 77 T HN 0.258 nan 8.240 nan 0.000 0.454 78 I N 0.057 120.619 120.570 -0.013 0.000 2.406 78 I HA -0.077 4.093 4.170 -0.001 0.000 0.249 78 I C 2.395 178.573 176.117 0.101 0.000 1.122 78 I CA 0.748 62.063 61.300 0.025 0.000 1.431 78 I CB -0.249 37.718 38.000 -0.055 0.000 1.087 78 I HN 0.461 nan 8.210 nan 0.000 0.424 79 W N 1.483 122.692 121.300 -0.152 0.000 2.335 79 W HA -0.249 4.410 4.660 -0.001 0.000 0.311 79 W C 1.985 178.543 176.519 0.066 0.000 1.213 79 W CA 1.519 58.805 57.345 -0.099 0.000 1.274 79 W CB -0.673 28.629 29.460 -0.263 0.000 1.148 79 W HN 0.190 nan 8.180 nan 0.000 0.498 80 W N 0.964 122.380 121.300 0.194 0.000 2.358 80 W HA -0.197 4.462 4.660 -0.002 0.000 0.303 80 W C 2.444 179.040 176.519 0.130 0.000 1.208 80 W CA 0.646 58.070 57.345 0.130 0.000 1.274 80 W CB -0.548 29.002 29.460 0.150 0.000 1.138 80 W HN -0.321 nan 8.180 nan 0.000 0.515 81 K N 0.168 120.758 120.400 0.316 0.000 2.296 81 K HA -0.026 4.294 4.320 -0.001 0.000 0.200 81 K C 1.011 177.681 176.600 0.117 0.000 1.048 81 K CA 0.896 57.307 56.287 0.207 0.000 0.966 81 K CB -0.707 31.887 32.500 0.157 0.000 0.754 81 K HN 0.427 nan 8.250 nan 0.000 0.466 82 N N 0.202 118.931 118.700 0.049 0.000 2.467 82 N HA 0.052 4.791 4.740 -0.001 0.000 0.184 82 N C -0.116 175.295 175.510 -0.164 0.000 1.106 82 N CA -0.066 52.952 53.050 -0.053 0.000 0.892 82 N CB 0.284 38.768 38.487 -0.006 0.000 0.969 82 N HN -0.010 nan 8.380 nan 0.000 0.454 83 L N -0.268 120.896 121.223 -0.098 0.000 2.334 83 L HA 0.519 4.858 4.340 -0.001 0.000 0.273 83 L C -0.173 176.629 176.870 -0.113 0.000 1.013 83 L CA -0.565 54.169 54.840 -0.177 0.000 0.816 83 L CB 1.962 43.916 42.059 -0.175 0.000 1.278 83 L HN -0.190 nan 8.230 nan 0.000 0.431 84 S N 0.749 116.258 115.700 -0.318 0.000 2.542 84 S HA 0.444 4.913 4.470 -0.001 0.000 0.276 84 S C -2.452 171.938 174.600 -0.349 0.000 1.148 84 S CA -0.769 57.238 58.200 -0.323 0.000 0.886 84 S CB 1.974 65.102 63.200 -0.120 0.000 1.109 84 S HN 0.305 nan 8.310 nan 0.000 0.458 85 P HA 0.165 nan 4.420 nan 0.000 0.227 85 P C 0.047 177.292 177.300 -0.093 0.000 1.161 85 P CA 0.575 63.553 63.100 -0.204 0.000 0.788 85 P CB 0.069 31.669 31.700 -0.166 0.000 0.822 86 N N -0.033 118.619 118.700 -0.080 0.000 2.635 86 N HA 0.239 4.979 4.740 -0.001 0.000 0.307 86 N C 0.487 175.978 175.510 -0.031 0.000 1.433 86 N CA 0.165 53.196 53.050 -0.033 0.000 0.973 86 N CB 1.032 39.513 38.487 -0.009 0.000 1.304 86 N HN 0.097 nan 8.380 nan 0.000 0.507 87 G N -1.488 107.275 108.800 -0.062 0.000 3.243 87 G HA2 0.732 4.691 3.960 -0.001 0.000 0.248 87 G HA3 0.732 4.691 3.960 -0.001 0.000 0.248 87 G C 0.114 174.990 174.900 -0.040 0.000 1.267 87 G CA -0.132 44.938 45.100 -0.050 0.000 0.906 87 G HN 0.330 nan 8.290 nan 0.000 0.592 88 G N -0.980 107.809 108.800 -0.018 0.000 2.615 88 G HA2 0.223 4.182 3.960 -0.001 0.000 0.218 88 G HA3 0.223 4.182 3.960 -0.001 0.000 0.218 88 G C 0.205 175.238 174.900 0.222 0.000 1.339 88 G CA 0.784 45.917 45.100 0.056 0.000 0.884 88 G HN 1.775 nan 8.290 nan 0.000 0.559 89 D N -1.245 119.257 120.400 0.171 0.000 4.454 89 D HA -0.176 4.464 4.640 -0.001 0.000 0.140 89 D C 0.715 176.959 176.300 -0.093 0.000 0.720 89 D CA 2.007 56.033 54.000 0.044 0.000 1.158 89 D CB -0.672 40.119 40.800 -0.016 0.000 0.598 89 D HN 0.779 nan 8.370 nan 0.000 0.553 90 K N 0.370 120.581 120.400 -0.315 0.000 2.536 90 K HA 0.528 4.847 4.320 -0.001 0.000 0.269 90 K C -2.808 173.172 176.600 -1.032 0.000 0.965 90 K CA -1.591 54.168 56.287 -0.880 0.000 0.860 90 K CB 2.795 34.778 32.500 -0.862 0.000 1.423 90 K HN 0.110 nan 8.250 nan 0.000 0.438 91 P HA 0.165 nan 4.420 nan 0.000 0.278 91 P C -0.837 176.133 177.300 -0.551 0.000 1.258 91 P CA -0.268 62.226 63.100 -1.010 0.000 0.811 91 P CB 1.094 32.038 31.700 -1.260 0.000 1.063 92 T N -3.859 110.505 114.554 -0.317 0.000 2.838 92 T HA 0.643 4.992 4.350 -0.001 0.000 0.292 92 T C 0.600 175.215 174.700 -0.142 0.000 1.113 92 T CA 0.045 62.017 62.100 -0.213 0.000 1.008 92 T CB 1.172 69.949 68.868 -0.153 0.000 1.259 92 T HN 0.728 nan 8.240 nan 0.000 0.520 93 G N 0.976 109.711 108.800 -0.108 0.000 2.591 93 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.298 93 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.298 93 G C 0.817 175.678 174.900 -0.065 0.000 1.195 93 G CA 0.831 45.891 45.100 -0.067 0.000 0.989 93 G HN 0.930 nan 8.290 nan 0.000 0.551 94 E N -0.579 119.605 120.200 -0.027 0.000 2.021 94 E HA -0.167 4.183 4.350 -0.001 0.000 0.200 94 E C 2.676 179.215 176.600 -0.102 0.000 1.015 94 E CA 1.743 58.149 56.400 0.009 0.000 0.824 94 E CB -0.264 29.505 29.700 0.115 0.000 0.762 94 E HN 0.326 nan 8.360 nan 0.000 0.454 95 L N 0.910 122.021 121.223 -0.187 0.000 2.083 95 L HA -0.088 4.252 4.340 -0.001 0.000 0.209 95 L C 2.266 178.956 176.870 -0.299 0.000 1.083 95 L CA 1.898 56.499 54.840 -0.399 0.000 0.752 95 L CB -1.154 40.720 42.059 -0.309 0.000 0.899 95 L HN 0.056 nan 8.230 nan 0.000 0.433 96 A N -0.721 121.952 122.820 -0.245 0.000 1.940 96 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 96 A C 2.438 179.925 177.584 -0.160 0.000 1.176 96 A CA 1.974 53.865 52.037 -0.244 0.000 0.631 96 A CB -0.911 17.941 19.000 -0.247 0.000 0.814 96 A HN 0.520 nan 8.150 nan 0.000 0.446 97 A N -0.410 122.334 122.820 -0.127 0.000 1.897 97 A HA 0.285 4.604 4.320 -0.001 0.000 0.215 97 A C 2.506 180.049 177.584 -0.067 0.000 1.181 97 A CA 1.760 53.752 52.037 -0.075 0.000 0.620 97 A CB -0.997 17.975 19.000 -0.047 0.000 0.821 97 A HN 1.031 nan 8.150 nan 0.000 0.443 98 A N -0.090 122.662 122.820 -0.112 0.000 1.933 98 A HA -0.077 4.242 4.320 -0.001 0.000 0.218 98 A C 2.125 179.664 177.584 -0.074 0.000 1.175 98 A CA 1.525 53.500 52.037 -0.102 0.000 0.628 98 A CB -0.566 18.255 19.000 -0.299 0.000 0.814 98 A HN 0.488 nan 8.150 nan 0.000 0.444 99 I N -0.554 119.953 120.570 -0.105 0.000 2.252 99 I HA -0.242 3.928 4.170 -0.001 0.000 0.245 99 I C 2.935 179.129 176.117 0.128 0.000 1.102 99 I CA 1.008 62.312 61.300 0.008 0.000 1.385 99 I CB -0.258 37.616 38.000 -0.210 0.000 1.064 99 I HN 0.370 nan 8.210 nan 0.000 0.414 100 A N 0.248 123.093 122.820 0.042 0.000 1.969 100 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 100 A C 1.809 179.420 177.584 0.044 0.000 1.169 100 A CA 2.031 54.107 52.037 0.064 0.000 0.635 100 A CB -0.552 18.459 19.000 0.020 0.000 0.810 100 A HN 0.342 nan 8.150 nan 0.000 0.445 101 D N -0.207 120.198 120.400 0.007 0.000 2.149 101 D HA 0.094 4.733 4.640 -0.001 0.000 0.201 101 D C 2.122 178.381 176.300 -0.069 0.000 0.972 101 D CA 1.350 55.341 54.000 -0.016 0.000 0.835 101 D CB -0.160 40.635 40.800 -0.008 0.000 0.966 101 D HN 0.415 nan 8.370 nan 0.000 0.476 102 A N -0.744 121.996 122.820 -0.133 0.000 2.016 102 A HA 0.029 4.349 4.320 -0.001 0.000 0.217 102 A C 1.082 178.250 177.584 -0.694 0.000 1.162 102 A CA 0.782 52.549 52.037 -0.450 0.000 0.662 102 A CB -0.230 18.403 19.000 -0.612 0.000 0.812 102 A HN 0.236 nan 8.150 nan 0.000 0.450 103 F N -2.369 117.607 119.950 0.044 0.000 2.781 103 F HA 0.421 4.947 4.527 -0.001 0.000 0.322 103 F C 1.697 177.528 175.800 0.052 0.000 1.108 103 F CA 0.348 58.392 58.000 0.073 0.000 1.179 103 F CB 0.790 39.885 39.000 0.158 0.000 1.072 103 F HN 0.339 nan 8.300 nan 0.000 0.545 104 G N 0.779 109.667 108.800 0.147 0.000 2.454 104 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.225 104 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.225 104 G C 0.303 175.260 174.900 0.095 0.000 1.138 104 G CA 0.204 45.361 45.100 0.094 0.000 0.667 104 G HN 0.842 nan 8.290 nan 0.000 0.512 105 S N -1.419 114.364 115.700 0.139 0.000 2.611 105 S HA 0.612 5.081 4.470 -0.001 0.000 0.268 105 S C 0.256 174.956 174.600 0.168 0.000 1.156 105 S CA 0.369 58.641 58.200 0.120 0.000 0.817 105 S CB 1.008 64.256 63.200 0.079 0.000 1.122 105 S HN 1.387 nan 8.310 nan 0.000 0.466 106 F N 1.561 121.513 119.950 0.003 0.000 2.186 106 F HA 0.033 4.559 4.527 -0.001 0.000 0.299 106 F C 1.709 177.526 175.800 0.027 0.000 1.090 106 F CA 1.973 59.980 58.000 0.012 0.000 1.307 106 F CB -0.323 38.602 39.000 -0.126 0.000 1.019 106 F HN 0.684 nan 8.300 nan 0.000 0.489 107 D N 0.535 120.902 120.400 -0.056 0.000 2.144 107 D HA -0.163 4.477 4.640 -0.001 0.000 0.199 107 D C 2.066 178.244 176.300 -0.202 0.000 0.984 107 D CA 1.216 55.101 54.000 -0.191 0.000 0.834 107 D CB -0.222 40.551 40.800 -0.044 0.000 0.955 107 D HN 0.405 nan 8.370 nan 0.000 0.465 108 K N -0.041 120.318 120.400 -0.068 0.000 2.155 108 K HA -0.078 4.241 4.320 -0.001 0.000 0.203 108 K C 2.024 178.600 176.600 -0.040 0.000 1.052 108 K CA 0.299 56.577 56.287 -0.017 0.000 0.948 108 K CB -0.116 32.429 32.500 0.075 0.000 0.728 108 K HN 0.100 nan 8.250 nan 0.000 0.448 109 F N 1.927 121.737 119.950 -0.233 0.000 2.113 109 F HA -0.112 4.415 4.527 0.000 0.000 0.297 109 F C 2.251 177.804 175.800 -0.411 0.000 1.103 109 F CA 1.269 58.989 58.000 -0.467 0.000 1.248 109 F CB -0.225 38.442 39.000 -0.556 0.000 0.999 109 F HN -0.206 nan 8.300 nan 0.000 0.475 110 R N 0.385 120.272 120.500 -1.022 0.000 2.091 110 R HA -0.148 4.191 4.340 -0.001 0.000 0.238 110 R C 2.405 178.447 176.300 -0.430 0.000 1.136 110 R CA 1.375 56.841 56.100 -1.056 0.000 0.959 110 R CB -0.712 28.840 30.300 -1.247 0.000 0.856 110 R HN 0.459 nan 8.270 nan 0.000 0.437 111 A N 0.354 122.989 122.820 -0.308 0.000 1.902 111 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 111 A C 2.037 179.604 177.584 -0.029 0.000 1.181 111 A CA 1.434 53.400 52.037 -0.119 0.000 0.623 111 A CB -0.546 18.392 19.000 -0.103 0.000 0.818 111 A HN 0.491 nan 8.150 nan 0.000 0.443 112 Q N -2.006 117.749 119.800 -0.075 0.000 2.172 112 Q HA -0.138 4.202 4.340 -0.001 0.000 0.200 112 Q C 1.823 177.809 176.000 -0.023 0.000 0.964 112 Q CA 1.345 57.133 55.803 -0.025 0.000 0.855 112 Q CB -0.190 28.550 28.738 0.003 0.000 0.918 112 Q HN 0.636 nan 8.270 nan 0.000 0.444 113 F N 0.339 120.142 119.950 -0.245 0.000 2.102 113 F HA -0.210 4.316 4.527 -0.001 0.000 0.298 113 F C 2.248 178.026 175.800 -0.036 0.000 1.105 113 F CA 2.139 60.033 58.000 -0.176 0.000 1.239 113 F CB -0.349 38.470 39.000 -0.300 0.000 0.991 113 F HN 0.270 nan 8.300 nan 0.000 0.474 114 H N -0.254 118.885 119.070 0.116 0.000 2.353 114 H HA -0.066 4.489 4.556 -0.001 0.000 0.300 114 H C 2.151 177.447 175.328 -0.053 0.000 1.090 114 H CA 1.774 57.863 56.048 0.069 0.000 1.327 114 H CB -0.369 29.455 29.762 0.103 0.000 1.383 114 H HN 0.233 nan 8.280 nan 0.000 0.508 115 A N 0.613 123.429 122.820 -0.007 0.000 1.898 115 A HA -0.028 4.291 4.320 -0.001 0.000 0.216 115 A C 2.568 180.074 177.584 -0.129 0.000 1.181 115 A CA 1.560 53.561 52.037 -0.060 0.000 0.620 115 A CB -1.230 17.774 19.000 0.007 0.000 0.819 115 A HN 0.608 nan 8.150 nan 0.000 0.442 116 A N -0.208 122.523 122.820 -0.149 0.000 1.898 116 A HA 0.229 4.548 4.320 -0.001 0.000 0.216 116 A C 2.484 179.935 177.584 -0.221 0.000 1.181 116 A CA 1.886 53.827 52.037 -0.160 0.000 0.620 116 A CB -0.929 17.959 19.000 -0.188 0.000 0.819 116 A HN 0.977 nan 8.150 nan 0.000 0.442 117 A N -0.250 122.363 122.820 -0.345 0.000 1.898 117 A HA -0.075 4.244 4.320 -0.001 0.000 0.216 117 A C 2.279 179.686 177.584 -0.294 0.000 1.181 117 A CA 2.295 54.118 52.037 -0.356 0.000 0.620 117 A CB -1.221 17.510 19.000 -0.448 0.000 0.819 117 A HN 0.794 nan 8.150 nan 0.000 0.442 118 T N -3.004 111.345 114.554 -0.341 0.000 3.169 118 T HA 0.087 4.436 4.350 -0.001 0.000 0.250 118 T C 0.951 175.535 174.700 -0.193 0.000 1.111 118 T CA 1.241 63.161 62.100 -0.301 0.000 1.010 118 T CB -0.509 68.109 68.868 -0.418 0.000 0.984 118 T HN 0.528 nan 8.240 nan 0.000 0.537 119 T N -0.992 113.470 114.554 -0.153 0.000 3.132 119 T HA 0.424 4.773 4.350 -0.001 0.000 0.274 119 T C 0.256 174.898 174.700 -0.096 0.000 1.011 119 T CA -0.447 61.591 62.100 -0.104 0.000 0.899 119 T CB -0.293 68.531 68.868 -0.075 0.000 1.089 119 T HN 0.173 nan 8.240 nan 0.000 0.543 120 V N 2.374 122.222 119.914 -0.110 0.000 2.715 120 V HA 0.180 4.299 4.120 -0.001 0.000 0.299 120 V C 0.473 176.463 176.094 -0.173 0.000 1.054 120 V CA -0.230 61.995 62.300 -0.126 0.000 1.077 120 V CB 0.738 32.495 31.823 -0.110 0.000 0.972 120 V HN 0.509 nan 8.190 nan 0.000 0.484 121 Q N 3.620 123.274 119.800 -0.242 0.000 2.963 121 Q HA 0.534 4.874 4.340 -0.001 0.000 0.262 121 Q C 0.686 176.521 176.000 -0.275 0.000 1.318 121 Q CA 0.387 56.048 55.803 -0.236 0.000 1.089 121 Q CB 0.807 29.405 28.738 -0.233 0.000 1.424 121 Q HN 1.106 nan 8.270 nan 0.000 0.560 122 G N 0.216 108.865 108.800 -0.251 0.000 2.255 122 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.216 122 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.216 122 G C -0.811 173.866 174.900 -0.373 0.000 1.307 122 G CA -0.981 43.944 45.100 -0.293 0.000 1.162 122 G HN 0.313 nan 8.290 nan 0.000 0.494 123 S N 0.196 115.562 115.700 -0.557 0.000 2.580 123 S HA 0.726 5.195 4.470 -0.001 0.000 0.274 123 S C 0.678 174.918 174.600 -0.600 0.000 1.329 123 S CA 0.720 58.366 58.200 -0.923 0.000 1.036 123 S CB 1.091 63.144 63.200 -1.912 0.000 0.919 123 S HN 2.093 nan 8.310 nan 0.000 0.515 124 G N 0.526 109.057 108.800 -0.448 0.000 2.428 124 G HA2 0.542 4.501 3.960 -0.001 0.000 0.304 124 G HA3 0.542 4.501 3.960 -0.001 0.000 0.304 124 G C -2.495 172.371 174.900 -0.056 0.000 1.303 124 G CA -0.880 44.228 45.100 0.013 0.000 0.825 124 G HN 0.570 nan 8.290 nan 0.000 0.484 125 W N -0.907 120.435 121.300 0.069 0.000 3.032 125 W HA 0.764 5.424 4.660 -0.001 0.000 0.341 125 W C -0.046 176.407 176.519 -0.109 0.000 1.202 125 W CA -0.493 56.832 57.345 -0.033 0.000 1.132 125 W CB 2.186 31.630 29.460 -0.026 0.000 1.465 125 W HN 0.917 nan 8.180 nan 0.000 0.576 126 A N 1.274 124.096 122.820 0.005 0.000 2.303 126 A HA 0.947 5.267 4.320 -0.001 0.000 0.320 126 A C -0.987 176.505 177.584 -0.153 0.000 1.192 126 A CA -0.534 51.294 52.037 -0.348 0.000 0.821 126 A CB 0.567 18.982 19.000 -0.976 0.000 1.188 126 A HN 0.971 nan 8.150 nan 0.000 0.492 127 A N 2.002 124.840 122.820 0.031 0.000 2.449 127 A HA 0.681 5.001 4.320 -0.001 0.000 0.302 127 A C -1.318 176.539 177.584 0.455 0.000 1.048 127 A CA -0.472 51.733 52.037 0.279 0.000 0.708 127 A CB 1.248 20.340 19.000 0.153 0.000 1.274 127 A HN 1.538 nan 8.150 nan 0.000 0.410 128 L N 2.154 123.710 121.223 0.555 0.000 2.272 128 L HA 0.820 5.160 4.340 -0.001 0.000 0.289 128 L C 0.286 177.417 176.870 0.435 0.000 1.032 128 L CA 0.396 55.554 54.840 0.531 0.000 0.810 128 L CB 1.185 43.568 42.059 0.541 0.000 1.205 128 L HN 0.951 nan 8.230 nan 0.000 0.422 129 G N 3.811 112.901 108.800 0.483 0.000 2.694 129 G HA2 0.280 4.240 3.960 -0.001 0.000 0.290 129 G HA3 0.280 4.240 3.960 -0.001 0.000 0.290 129 G C -2.183 173.022 174.900 0.508 0.000 1.386 129 G CA -0.638 44.736 45.100 0.457 0.000 0.872 129 G HN 0.670 nan 8.290 nan 0.000 0.475 130 W N 2.221 123.672 121.300 0.252 0.000 2.335 130 W HA 0.462 5.122 4.660 -0.000 0.000 0.307 130 W C -1.327 175.301 176.519 0.181 0.000 1.117 130 W CA -0.502 56.970 57.345 0.212 0.000 1.228 130 W CB 1.625 31.180 29.460 0.159 0.000 1.240 130 W HN 0.470 nan 8.180 nan 0.000 0.468 131 D N 3.984 124.137 120.400 -0.412 0.000 2.347 131 D HA 0.051 4.690 4.640 -0.001 0.000 0.235 131 D C 1.521 177.395 176.300 -0.711 0.000 1.149 131 D CA 0.074 53.863 54.000 -0.352 0.000 0.850 131 D CB 1.551 42.243 40.800 -0.181 0.000 1.061 131 D HN 0.402 nan 8.370 nan 0.000 0.487 132 T N 1.831 116.173 114.554 -0.353 0.000 2.867 132 T HA -0.194 4.155 4.350 -0.001 0.000 0.268 132 T C 1.800 176.428 174.700 -0.121 0.000 1.057 132 T CA 0.464 62.473 62.100 -0.152 0.000 1.136 132 T CB -0.219 68.688 68.868 0.065 0.000 0.874 132 T HN 0.332 nan 8.240 nan 0.000 0.466 133 L N 2.148 123.303 121.223 -0.113 0.000 1.994 133 L HA 0.296 4.636 4.340 -0.001 0.000 0.208 133 L C 2.543 179.357 176.870 -0.094 0.000 1.071 133 L CA 2.221 57.018 54.840 -0.071 0.000 0.745 133 L CB -1.157 40.874 42.059 -0.046 0.000 0.892 133 L HN 0.427 nan 8.230 nan 0.000 0.431 134 G N -2.097 106.613 108.800 -0.150 0.000 2.986 134 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.213 134 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.213 134 G C 0.363 175.132 174.900 -0.219 0.000 1.156 134 G CA 0.305 45.319 45.100 -0.143 0.000 0.763 134 G HN 0.612 nan 8.290 nan 0.000 0.547 135 N N -0.435 118.020 118.700 -0.410 0.000 2.738 135 N HA -0.148 4.591 4.740 -0.001 0.000 0.249 135 N C -0.488 174.630 175.510 -0.654 0.000 1.047 135 N CA 0.702 53.370 53.050 -0.636 0.000 0.707 135 N CB -0.585 37.865 38.487 -0.061 0.000 0.937 135 N HN 0.393 nan 8.380 nan 0.000 0.545 136 K N 0.434 120.413 120.400 -0.701 0.000 2.318 136 K HA 0.502 4.821 4.320 -0.001 0.000 0.249 136 K C -0.409 176.063 176.600 -0.214 0.000 0.942 136 K CA -0.802 55.291 56.287 -0.324 0.000 0.808 136 K CB 2.060 34.439 32.500 -0.202 0.000 1.189 136 K HN 0.003 nan 8.250 nan 0.000 0.428 137 L N 4.227 125.468 121.223 0.029 0.000 2.281 137 L HA 0.406 4.746 4.340 -0.001 0.000 0.285 137 L C -0.824 176.115 176.870 0.115 0.000 1.074 137 L CA -0.378 54.597 54.840 0.226 0.000 0.817 137 L CB 0.374 42.597 42.059 0.275 0.000 1.168 137 L HN 0.388 nan 8.230 nan 0.000 0.434 138 L N 4.558 125.904 121.223 0.206 0.000 2.350 138 L HA 0.574 4.913 4.340 -0.001 0.000 0.260 138 L C -0.648 176.237 176.870 0.025 0.000 1.015 138 L CA -0.638 54.222 54.840 0.033 0.000 0.821 138 L CB 2.788 44.651 42.059 -0.327 0.000 1.370 138 L HN 0.423 nan 8.230 nan 0.000 0.416 139 I N 0.970 121.504 120.570 -0.062 0.000 2.412 139 I HA 0.412 4.581 4.170 -0.001 0.000 0.296 139 I C -1.163 174.709 176.117 -0.408 0.000 0.987 139 I CA -0.277 61.014 61.300 -0.015 0.000 1.180 139 I CB 1.445 39.541 38.000 0.161 0.000 1.340 139 I HN 0.280 nan 8.210 nan 0.000 0.455 140 F N 3.431 123.464 119.950 0.138 0.000 2.532 140 F HA 0.382 4.908 4.527 -0.002 0.000 0.321 140 F C 0.211 176.039 175.800 0.048 0.000 1.089 140 F CA -0.690 57.365 58.000 0.092 0.000 0.926 140 F CB 1.579 40.638 39.000 0.098 0.000 1.168 140 F HN 0.338 nan 8.300 nan 0.000 0.459 141 Q N 2.772 122.712 119.800 0.235 0.000 2.465 141 Q HA 0.485 4.824 4.340 -0.001 0.000 0.237 141 Q C -1.453 174.673 176.000 0.210 0.000 1.051 141 Q CA -0.464 55.445 55.803 0.176 0.000 0.874 141 Q CB 0.984 29.823 28.738 0.168 0.000 1.207 141 Q HN 0.576 nan 8.270 nan 0.000 0.508 142 V N 4.975 125.058 119.914 0.281 0.000 2.530 142 V HA 0.121 4.240 4.120 -0.001 0.000 0.282 142 V C -0.357 176.036 176.094 0.499 0.000 1.048 142 V CA -0.359 62.152 62.300 0.352 0.000 0.997 142 V CB 0.130 32.179 31.823 0.376 0.000 0.987 142 V HN 0.575 nan 8.190 nan 0.000 0.477 143 Y N 3.351 123.781 120.300 0.216 0.000 2.313 143 Y HA 0.363 4.913 4.550 -0.001 0.000 0.332 143 Y C 0.917 176.930 175.900 0.189 0.000 1.071 143 Y CA -1.183 56.989 58.100 0.119 0.000 1.169 143 Y CB 0.423 38.915 38.460 0.052 0.000 1.192 143 Y HN 0.847 nan 8.280 nan 0.000 0.487 144 D N 0.282 120.833 120.400 0.252 0.000 3.996 144 D HA -0.324 4.316 4.640 -0.001 0.000 0.140 144 D C 0.907 177.611 176.300 0.673 0.000 0.829 144 D CA 2.082 56.261 54.000 0.299 0.000 1.111 144 D CB -0.537 40.463 40.800 0.335 0.000 0.516 144 D HN 0.738 nan 8.370 nan 0.000 0.517 145 H N -0.357 119.112 119.070 0.664 0.000 3.067 145 H HA 0.120 4.675 4.556 -0.001 0.000 0.241 145 H C 1.108 176.571 175.328 0.225 0.000 0.961 145 H CA 0.964 57.231 56.048 0.365 0.000 1.123 145 H CB 0.283 30.059 29.762 0.024 0.000 1.448 145 H HN 0.390 nan 8.280 nan 0.000 0.457 146 Q N 1.499 121.548 119.800 0.414 0.000 2.206 146 Q HA 0.267 4.606 4.340 -0.001 0.000 0.265 146 Q C -0.676 175.350 176.000 0.043 0.000 0.866 146 Q CA -0.189 55.787 55.803 0.287 0.000 1.073 146 Q CB 0.330 29.205 28.738 0.228 0.000 1.165 146 Q HN 0.024 nan 8.270 nan 0.000 0.465 147 T N 1.092 115.676 114.554 0.050 0.000 2.900 147 T HA 0.390 4.739 4.350 -0.001 0.000 0.303 147 T C -0.512 173.980 174.700 -0.347 0.000 1.142 147 T CA -0.417 61.542 62.100 -0.235 0.000 1.007 147 T CB 1.160 70.039 68.868 0.017 0.000 1.156 147 T HN 0.292 nan 8.240 nan 0.000 0.490 148 N N 0.725 119.102 118.700 -0.540 0.000 2.924 148 N HA -0.125 4.614 4.740 -0.001 0.000 0.246 148 N C -0.991 174.399 175.510 -0.199 0.000 1.120 148 N CA 0.915 53.680 53.050 -0.475 0.000 0.691 148 N CB -1.550 36.399 38.487 -0.896 0.000 1.036 148 N HN 0.664 nan 8.380 nan 0.000 0.557 149 F N -2.612 117.202 119.950 -0.227 0.000 2.719 149 F HA 0.829 5.355 4.527 -0.001 0.000 0.309 149 F C -2.609 173.008 175.800 -0.306 0.000 1.138 149 F CA -1.765 56.011 58.000 -0.373 0.000 0.943 149 F CB -0.044 38.595 39.000 -0.601 0.000 1.304 149 F HN -0.162 nan 8.300 nan 0.000 0.445 150 P HA 0.531 nan 4.420 nan 0.000 0.278 150 P C -1.002 176.327 177.300 0.048 0.000 1.266 150 P CA -0.651 62.418 63.100 -0.051 0.000 0.807 150 P CB 1.027 32.703 31.700 -0.041 0.000 1.094 151 L N 0.256 121.486 121.223 0.011 0.000 2.397 151 L HA 0.377 4.716 4.340 -0.001 0.000 0.271 151 L C 1.570 178.454 176.870 0.025 0.000 1.148 151 L CA 0.989 55.850 54.840 0.036 0.000 0.825 151 L CB -0.096 41.969 42.059 0.010 0.000 1.117 151 L HN 0.861 nan 8.230 nan 0.000 0.456 152 G N 2.776 111.595 108.800 0.032 0.000 2.176 152 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.253 152 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.253 152 G C 0.195 175.114 174.900 0.031 0.000 0.979 152 G CA -0.605 44.514 45.100 0.031 0.000 0.641 152 G HN 0.338 nan 8.290 nan 0.000 0.530 153 I N 1.709 122.275 120.570 -0.006 0.000 2.533 153 I HA 0.247 4.416 4.170 -0.001 0.000 0.284 153 I C 0.964 177.090 176.117 0.016 0.000 1.109 153 I CA -0.408 60.880 61.300 -0.019 0.000 1.412 153 I CB 1.175 39.055 38.000 -0.199 0.000 1.396 153 I HN -0.074 nan 8.210 nan 0.000 0.543 154 V N 9.844 129.841 119.914 0.139 0.000 2.368 154 V HA 0.217 4.337 4.120 -0.001 0.000 0.266 154 V C -1.919 174.258 176.094 0.138 0.000 1.045 154 V CA -1.530 60.854 62.300 0.140 0.000 0.899 154 V CB 0.981 32.944 31.823 0.232 0.000 1.006 154 V HN 0.609 nan 8.190 nan 0.000 0.470 155 P HA 0.236 nan 4.420 nan 0.000 0.276 155 P C 0.187 177.551 177.300 0.106 0.000 1.230 155 P CA 0.016 63.140 63.100 0.039 0.000 0.776 155 P CB 1.658 33.300 31.700 -0.097 0.000 0.888 156 L N 1.877 123.205 121.223 0.176 0.000 2.515 156 L HA 0.314 4.653 4.340 -0.001 0.000 0.202 156 L C 0.635 177.608 176.870 0.172 0.000 1.056 156 L CA 0.303 55.258 54.840 0.191 0.000 0.847 156 L CB 0.053 42.271 42.059 0.266 0.000 1.131 156 L HN 0.256 nan 8.230 nan 0.000 0.484 157 L N 0.797 122.152 121.223 0.221 0.000 2.470 157 L HA 0.566 4.905 4.340 -0.001 0.000 0.268 157 L C -1.373 175.703 176.870 0.343 0.000 0.964 157 L CA -0.182 54.796 54.840 0.230 0.000 0.839 157 L CB 1.827 44.000 42.059 0.190 0.000 1.276 157 L HN -0.121 nan 8.230 nan 0.000 0.403 158 L N 5.124 126.549 121.223 0.337 0.000 2.346 158 L HA 0.612 4.951 4.340 -0.001 0.000 0.274 158 L C -1.282 175.880 176.870 0.487 0.000 1.007 158 L CA -0.972 54.100 54.840 0.386 0.000 0.818 158 L CB 2.118 44.308 42.059 0.218 0.000 1.284 158 L HN 0.508 nan 8.230 nan 0.000 0.424 159 L N 2.601 124.011 121.223 0.311 0.000 2.388 159 L HA 0.417 4.756 4.340 -0.001 0.000 0.267 159 L C -0.670 176.075 176.870 -0.207 0.000 0.995 159 L CA -0.274 54.494 54.840 -0.120 0.000 0.864 159 L CB 1.108 42.856 42.059 -0.517 0.000 1.216 159 L HN 0.401 nan 8.230 nan 0.000 0.430 160 D N 4.890 124.867 120.400 -0.705 0.000 2.358 160 D HA 0.150 4.789 4.640 -0.001 0.000 0.258 160 D C 0.509 176.406 176.300 -0.672 0.000 1.223 160 D CA 0.142 53.303 54.000 -1.398 0.000 0.886 160 D CB 0.832 40.500 40.800 -1.887 0.000 1.120 160 D HN 0.445 nan 8.370 nan 0.000 0.482 161 M N 2.841 122.103 119.600 -0.563 0.000 2.405 161 M HA 0.133 4.612 4.480 -0.001 0.000 0.292 161 M C -0.578 175.623 176.300 -0.166 0.000 1.111 161 M CA -0.489 54.693 55.300 -0.197 0.000 0.979 161 M CB -0.630 31.869 32.600 -0.168 0.000 1.426 161 M HN 0.334 nan 8.290 nan 0.000 0.509 162 W N 1.921 122.815 121.300 -0.677 0.000 2.190 162 W HA 0.105 4.764 4.660 -0.001 0.000 0.330 162 W C 1.498 177.553 176.519 -0.773 0.000 1.299 162 W CA 0.110 57.028 57.345 -0.711 0.000 1.215 162 W CB 0.396 29.222 29.460 -1.057 0.000 1.147 162 W HN 0.310 nan 8.180 nan 0.000 0.563 163 E N 0.675 120.586 120.200 -0.482 0.000 2.171 163 E HA -0.300 4.050 4.350 -0.001 0.000 0.197 163 E C 1.888 178.002 176.600 -0.811 0.000 0.997 163 E CA 1.689 57.647 56.400 -0.737 0.000 0.810 163 E CB -0.258 29.194 29.700 -0.414 0.000 0.738 163 E HN 0.641 nan 8.360 nan 0.000 0.467 164 H N -0.942 117.874 119.070 -0.424 0.000 2.545 164 H HA 0.184 4.739 4.556 -0.001 0.000 0.282 164 H C 1.686 176.650 175.328 -0.607 0.000 1.020 164 H CA 0.717 56.497 56.048 -0.446 0.000 1.243 164 H CB 0.072 29.554 29.762 -0.467 0.000 1.377 164 H HN 0.105 nan 8.280 nan 0.000 0.581 165 A N 1.021 123.400 122.820 -0.735 0.000 2.072 165 A HA 0.072 4.391 4.320 -0.001 0.000 0.216 165 A C 1.412 178.640 177.584 -0.593 0.000 1.156 165 A CA 0.729 52.364 52.037 -0.669 0.000 0.701 165 A CB -0.445 18.175 19.000 -0.635 0.000 0.816 165 A HN 0.591 nan 8.150 nan 0.000 0.458 166 F N -6.514 113.113 119.950 -0.538 0.000 3.021 166 F HA 0.362 4.888 4.527 -0.001 0.000 0.376 166 F C 1.178 176.912 175.800 -0.110 0.000 1.075 166 F CA -0.915 56.796 58.000 -0.481 0.000 1.073 166 F CB -0.294 38.078 39.000 -1.048 0.000 1.243 166 F HN -0.020 nan 8.300 nan 0.000 0.540 167 Y N 1.772 121.706 120.300 -0.610 0.000 2.081 167 Y HA -0.230 4.319 4.550 -0.001 0.000 0.280 167 Y C 2.300 178.178 175.900 -0.038 0.000 1.163 167 Y CA 2.695 60.641 58.100 -0.258 0.000 1.135 167 Y CB -0.338 37.909 38.460 -0.355 0.000 0.970 167 Y HN 0.164 nan 8.280 nan 0.000 0.498 168 L N -0.387 120.890 121.223 0.090 0.000 2.081 168 L HA -0.324 4.016 4.340 -0.001 0.000 0.212 168 L C 2.535 179.402 176.870 -0.004 0.000 1.080 168 L CA 2.019 56.899 54.840 0.068 0.000 0.754 168 L CB -0.471 41.623 42.059 0.059 0.000 0.893 168 L HN 0.391 nan 8.230 nan 0.000 0.433 169 Q N -1.141 118.643 119.800 -0.027 0.000 2.084 169 Q HA -0.125 4.214 4.340 -0.001 0.000 0.194 169 Q C 1.876 177.706 176.000 -0.285 0.000 0.969 169 Q CA 1.074 56.775 55.803 -0.170 0.000 0.829 169 Q CB 0.018 28.621 28.738 -0.225 0.000 0.904 169 Q HN 0.451 nan 8.270 nan 0.000 0.464 170 Y N 0.284 120.600 120.300 0.026 0.000 2.482 170 Y HA 0.176 4.726 4.550 -0.001 0.000 0.270 170 Y C 0.693 176.520 175.900 -0.122 0.000 1.152 170 Y CA 0.132 58.238 58.100 0.011 0.000 1.292 170 Y CB 0.456 38.965 38.460 0.082 0.000 1.070 170 Y HN 0.094 nan 8.280 nan 0.000 0.528 171 K N -0.053 120.212 120.400 -0.225 0.000 1.941 171 K HA -0.331 3.988 4.320 -0.001 0.000 0.187 171 K C 1.072 177.201 176.600 -0.785 0.000 1.490 171 K CA 1.687 57.506 56.287 -0.780 0.000 0.446 171 K CB -1.354 30.940 32.500 -0.344 0.000 0.688 171 K HN 0.404 nan 8.250 nan 0.000 0.803 172 N N 1.087 119.582 118.700 -0.341 0.000 2.457 172 N HA -0.042 4.698 4.740 -0.001 0.000 0.180 172 N C 0.125 175.655 175.510 0.033 0.000 1.050 172 N CA 1.179 54.236 53.050 0.012 0.000 0.906 172 N CB 0.080 38.631 38.487 0.105 0.000 0.968 172 N HN 0.189 nan 8.380 nan 0.000 0.445 173 V N 3.040 122.954 119.914 -0.001 0.000 2.229 173 V HA 0.044 4.163 4.120 -0.001 0.000 0.245 173 V C 1.698 177.701 176.094 -0.153 0.000 1.243 173 V CA -0.303 61.985 62.300 -0.020 0.000 1.176 173 V CB -0.219 31.635 31.823 0.050 0.000 1.323 173 V HN 0.389 nan 8.190 nan 0.000 0.499 174 K N 2.867 123.063 120.400 -0.341 0.000 2.288 174 K HA -0.075 4.244 4.320 -0.001 0.000 0.201 174 K C 1.615 177.951 176.600 -0.441 0.000 1.048 174 K CA 1.453 57.281 56.287 -0.765 0.000 0.956 174 K CB -0.138 31.836 32.500 -0.877 0.000 0.746 174 K HN 0.575 nan 8.250 nan 0.000 0.461 175 V N -0.824 118.953 119.914 -0.229 0.000 2.667 175 V HA -0.126 3.994 4.120 -0.001 0.000 0.252 175 V C 1.275 177.351 176.094 -0.030 0.000 1.065 175 V CA 1.632 63.874 62.300 -0.097 0.000 1.083 175 V CB -0.387 31.449 31.823 0.022 0.000 0.692 175 V HN 0.050 nan 8.190 nan 0.000 0.468 176 D N 0.072 120.428 120.400 -0.074 0.000 2.219 176 D HA -0.067 4.573 4.640 -0.001 0.000 0.205 176 D C 1.644 177.774 176.300 -0.283 0.000 0.970 176 D CA 1.427 55.407 54.000 -0.033 0.000 0.851 176 D CB -0.221 40.658 40.800 0.132 0.000 0.943 176 D HN 0.628 nan 8.370 nan 0.000 0.488 177 F N 1.107 120.587 119.950 -0.783 0.000 2.270 177 F HA 0.144 4.671 4.527 -0.001 0.000 0.295 177 F C 2.056 177.636 175.800 -0.366 0.000 1.087 177 F CA 1.019 58.398 58.000 -1.034 0.000 1.365 177 F CB -0.361 37.992 39.000 -1.077 0.000 1.056 177 F HN -0.075 nan 8.300 nan 0.000 0.506 178 A N 0.636 123.150 122.820 -0.510 0.000 1.972 178 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 178 A C 2.283 179.843 177.584 -0.041 0.000 1.169 178 A CA 1.808 53.616 52.037 -0.383 0.000 0.635 178 A CB -0.653 18.195 19.000 -0.253 0.000 0.810 178 A HN 0.473 nan 8.150 nan 0.000 0.446 179 K N -0.675 119.768 120.400 0.071 0.000 2.044 179 K HA 0.075 4.394 4.320 -0.001 0.000 0.204 179 K C 2.236 178.931 176.600 0.159 0.000 1.049 179 K CA 0.912 57.323 56.287 0.206 0.000 0.945 179 K CB -0.251 32.327 32.500 0.129 0.000 0.724 179 K HN 0.398 nan 8.250 nan 0.000 0.440 180 A N 0.941 123.787 122.820 0.043 0.000 2.125 180 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 180 A C 1.840 179.415 177.584 -0.014 0.000 1.156 180 A CA 0.851 52.945 52.037 0.095 0.000 0.671 180 A CB -0.662 18.491 19.000 0.254 0.000 0.794 180 A HN 0.406 nan 8.150 nan 0.000 0.459 181 F N -0.549 119.203 119.950 -0.329 0.000 2.134 181 F HA -0.167 4.359 4.527 -0.001 0.000 0.299 181 F C 1.707 177.274 175.800 -0.387 0.000 1.097 181 F CA 1.367 59.098 58.000 -0.449 0.000 1.264 181 F CB -0.614 37.966 39.000 -0.701 0.000 1.001 181 F HN 0.388 nan 8.300 nan 0.000 0.479 182 W N 0.962 122.053 121.300 -0.348 0.000 2.468 182 W HA -0.156 4.503 4.660 -0.002 0.000 0.262 182 W C 1.811 178.130 176.519 -0.334 0.000 1.241 182 W CA 0.694 57.816 57.345 -0.372 0.000 1.232 182 W CB -0.582 28.844 29.460 -0.056 0.000 1.124 182 W HN 0.016 nan 8.180 nan 0.000 0.597 183 N N -0.159 118.409 118.700 -0.220 0.000 2.463 183 N HA -0.056 4.684 4.740 -0.001 0.000 0.181 183 N C 1.274 176.542 175.510 -0.403 0.000 1.078 183 N CA 1.376 54.206 53.050 -0.366 0.000 0.902 183 N CB -0.013 37.971 38.487 -0.839 0.000 0.970 183 N HN 0.218 nan 8.380 nan 0.000 0.451 184 V N -2.840 116.816 119.914 -0.430 0.000 3.253 184 V HA 0.329 4.449 4.120 -0.001 0.000 0.320 184 V C 0.535 176.348 176.094 -0.469 0.000 1.442 184 V CA -0.432 61.646 62.300 -0.370 0.000 1.097 184 V CB -0.017 31.638 31.823 -0.279 0.000 1.008 184 V HN -0.278 nan 8.190 nan 0.000 0.463 185 V N 2.982 122.517 119.914 -0.630 0.000 2.637 185 V HA 0.218 4.337 4.120 -0.001 0.000 0.296 185 V C 0.573 176.311 176.094 -0.594 0.000 1.046 185 V CA 0.379 62.204 62.300 -0.791 0.000 1.066 185 V CB 1.007 32.144 31.823 -1.143 0.000 0.968 185 V HN 0.656 nan 8.190 nan 0.000 0.483 186 N N 4.087 122.511 118.700 -0.459 0.000 2.767 186 N HA 0.157 4.896 4.740 -0.001 0.000 0.238 186 N C 0.539 175.930 175.510 -0.198 0.000 1.083 186 N CA -0.336 52.573 53.050 -0.234 0.000 0.964 186 N CB 0.123 38.549 38.487 -0.101 0.000 1.252 186 N HN 0.660 nan 8.380 nan 0.000 0.512 187 W N 2.478 123.767 121.300 -0.018 0.000 2.331 187 W HA -0.192 4.467 4.660 -0.001 0.000 0.291 187 W C 2.081 178.602 176.519 0.003 0.000 1.214 187 W CA 0.960 58.302 57.345 -0.006 0.000 1.228 187 W CB -0.012 29.430 29.460 -0.031 0.000 1.135 187 W HN 0.641 nan 8.180 nan 0.000 0.537 188 A N -0.012 122.923 122.820 0.191 0.000 1.898 188 A HA -0.257 4.062 4.320 -0.001 0.000 0.216 188 A C 1.587 179.235 177.584 0.107 0.000 1.181 188 A CA 2.131 54.245 52.037 0.129 0.000 0.620 188 A CB -1.015 18.037 19.000 0.087 0.000 0.819 188 A HN 0.328 nan 8.150 nan 0.000 0.442 189 D N -0.584 119.864 120.400 0.079 0.000 2.097 189 D HA -0.124 4.515 4.640 -0.001 0.000 0.195 189 D C 1.780 178.133 176.300 0.089 0.000 0.989 189 D CA 1.652 55.694 54.000 0.070 0.000 0.827 189 D CB -0.044 40.786 40.800 0.049 0.000 0.966 189 D HN 0.143 nan 8.370 nan 0.000 0.456 190 V N 0.149 120.122 119.914 0.097 0.000 2.343 190 V HA -0.244 3.875 4.120 -0.001 0.000 0.247 190 V C 2.526 178.739 176.094 0.199 0.000 1.051 190 V CA 1.826 64.215 62.300 0.150 0.000 1.036 190 V CB -0.764 31.163 31.823 0.173 0.000 0.654 190 V HN 0.261 nan 8.190 nan 0.000 0.451 191 Q N -0.288 119.638 119.800 0.210 0.000 2.135 191 Q HA -0.216 4.123 4.340 -0.001 0.000 0.204 191 Q C 2.558 178.656 176.000 0.164 0.000 0.981 191 Q CA 2.032 57.945 55.803 0.182 0.000 0.856 191 Q CB -0.313 28.511 28.738 0.143 0.000 0.902 191 Q HN 0.614 nan 8.270 nan 0.000 0.425 192 S N -0.134 115.638 115.700 0.120 0.000 2.383 192 S HA -0.094 4.376 4.470 -0.001 0.000 0.227 192 S C 1.775 176.413 174.600 0.065 0.000 1.026 192 S CA 0.883 59.130 58.200 0.078 0.000 0.981 192 S CB 0.045 63.282 63.200 0.063 0.000 0.818 192 S HN 0.257 nan 8.310 nan 0.000 0.472 193 R N -1.105 119.449 120.500 0.091 0.000 2.148 193 R HA -0.017 4.323 4.340 -0.001 0.000 0.223 193 R C 2.137 178.474 176.300 0.063 0.000 1.088 193 R CA 1.395 57.540 56.100 0.074 0.000 0.985 193 R CB -0.376 29.986 30.300 0.102 0.000 0.880 193 R HN 0.589 nan 8.270 nan 0.000 0.451 194 Y N 0.703 120.988 120.300 -0.025 0.000 2.220 194 Y HA -0.074 4.475 4.550 -0.002 0.000 0.291 194 Y C 2.124 177.910 175.900 -0.190 0.000 1.129 194 Y CA 1.116 59.159 58.100 -0.096 0.000 1.161 194 Y CB -0.254 38.184 38.460 -0.037 0.000 0.997 194 Y HN 0.003 nan 8.280 nan 0.000 0.522 195 A N 0.474 123.181 122.820 -0.189 0.000 1.898 195 A HA -0.042 4.277 4.320 -0.001 0.000 0.216 195 A C 2.392 179.801 177.584 -0.291 0.000 1.181 195 A CA 1.685 53.557 52.037 -0.275 0.000 0.620 195 A CB -1.411 17.539 19.000 -0.083 0.000 0.819 195 A HN 0.570 nan 8.150 nan 0.000 0.442 196 A N -0.196 122.510 122.820 -0.190 0.000 1.930 196 A HA 0.214 4.534 4.320 -0.001 0.000 0.217 196 A C 2.445 179.898 177.584 -0.219 0.000 1.175 196 A CA 1.876 53.822 52.037 -0.151 0.000 0.627 196 A CB -0.849 18.107 19.000 -0.074 0.000 0.815 196 A HN 0.985 nan 8.150 nan 0.000 0.443 197 A N -0.262 122.365 122.820 -0.322 0.000 1.930 197 A HA -0.046 4.274 4.320 -0.001 0.000 0.217 197 A C 2.326 179.467 177.584 -0.739 0.000 1.175 197 A CA 2.207 53.986 52.037 -0.429 0.000 0.627 197 A CB -1.151 17.590 19.000 -0.433 0.000 0.815 197 A HN 0.681 nan 8.150 nan 0.000 0.443 198 T N -2.427 111.567 114.554 -0.932 0.000 3.055 198 T HA 0.108 4.457 4.350 -0.001 0.000 0.265 198 T C 1.208 175.678 174.700 -0.384 0.000 1.111 198 T CA 0.730 62.316 62.100 -0.857 0.000 1.118 198 T CB -0.303 67.948 68.868 -1.028 0.000 0.909 198 T HN 0.199 nan 8.240 nan 0.000 0.501 199 S N 0.000 115.524 115.700 -0.294 0.000 2.498 199 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 199 S CA 0.000 58.106 58.200 -0.156 0.000 1.107 199 S CB 0.000 63.125 63.200 -0.125 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517