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 1zte_1_C DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAAHVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQIAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNQDPLQGTT DATA SEQUENCE GLIPLLGIDV WEHAYYLQYK NVRPDYLKAI WNVINWENVT ERYMACKK 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.389 176.600 -0.352 0.000 0.988 1 K CA 0.000 56.123 56.287 -0.274 0.000 0.838 1 K CB 0.000 32.430 32.500 -0.116 0.000 1.064 2 H N -0.088 118.978 119.070 -0.006 0.000 2.472 2 H HA 0.645 5.201 4.556 0.001 0.000 0.338 2 H C -0.635 174.649 175.328 -0.074 0.000 1.133 2 H CA -0.462 55.569 56.048 -0.028 0.000 1.216 2 H CB 1.705 31.394 29.762 -0.121 0.000 1.497 2 H HN 0.603 nan 8.280 nan 0.000 0.500 3 S N 1.936 117.679 115.700 0.072 0.000 2.588 3 S HA 0.313 4.784 4.470 0.001 0.000 0.275 3 S C -0.817 173.796 174.600 0.022 0.000 1.130 3 S CA -1.054 57.153 58.200 0.011 0.000 0.855 3 S CB 2.060 65.273 63.200 0.021 0.000 1.116 3 S HN 0.365 nan 8.310 nan 0.000 0.472 4 L N 3.598 124.787 121.223 -0.056 0.000 2.433 4 L HA 0.433 4.774 4.340 0.001 0.000 0.275 4 L C -2.003 174.881 176.870 0.024 0.000 1.128 4 L CA -1.038 53.734 54.840 -0.112 0.000 0.875 4 L CB -0.112 41.808 42.059 -0.231 0.000 1.171 4 L HN 0.604 nan 8.230 nan 0.000 0.463 5 P HA 0.199 nan 4.420 nan 0.000 0.274 5 P C -1.248 176.137 177.300 0.141 0.000 1.237 5 P CA -0.439 62.755 63.100 0.156 0.000 0.793 5 P CB 0.798 32.642 31.700 0.240 0.000 0.977 6 D N 0.389 120.796 120.400 0.013 0.000 2.225 6 D HA 0.324 4.964 4.640 0.001 0.000 0.249 6 D C 0.088 176.187 176.300 -0.334 0.000 1.052 6 D CA -0.325 53.591 54.000 -0.140 0.000 0.909 6 D CB 0.248 40.969 40.800 -0.131 0.000 1.186 6 D HN 0.091 nan 8.370 nan 0.000 0.431 7 L N 2.917 123.729 121.223 -0.684 0.000 2.467 7 L HA 0.182 4.523 4.340 0.001 0.000 0.270 7 L C -1.352 175.097 176.870 -0.701 0.000 1.205 7 L CA -0.964 53.350 54.840 -0.876 0.000 0.828 7 L CB 0.014 41.363 42.059 -1.183 0.000 1.101 7 L HN 0.436 nan 8.230 nan 0.000 0.479 8 P HA 0.083 nan 4.420 nan 0.000 0.253 8 P C -1.544 175.568 177.300 -0.313 0.000 1.260 8 P CA 0.441 63.290 63.100 -0.419 0.000 0.800 8 P CB 0.019 31.602 31.700 -0.196 0.000 1.162 9 Y N -4.404 115.801 120.300 -0.159 0.000 2.725 9 Y HA 0.500 5.051 4.550 0.001 0.000 0.333 9 Y C -0.675 175.085 175.900 -0.234 0.000 1.242 9 Y CA -1.763 56.249 58.100 -0.146 0.000 1.059 9 Y CB 0.163 38.569 38.460 -0.090 0.000 1.306 9 Y HN -0.373 nan 8.280 nan 0.000 0.454 10 D N 0.309 120.742 120.400 0.055 0.000 2.344 10 D HA 0.043 4.684 4.640 0.001 0.000 0.244 10 D C 0.399 176.720 176.300 0.035 0.000 1.134 10 D CA 0.021 53.975 54.000 -0.077 0.000 0.930 10 D CB 0.737 41.528 40.800 -0.014 0.000 1.175 10 D HN 0.662 nan 8.370 nan 0.000 0.437 11 Y N 0.655 120.980 120.300 0.043 0.000 2.298 11 Y HA -0.077 4.473 4.550 0.001 0.000 0.287 11 Y C 2.379 178.322 175.900 0.071 0.000 1.164 11 Y CA 1.319 59.450 58.100 0.052 0.000 1.229 11 Y CB -0.269 38.207 38.460 0.026 0.000 0.977 11 Y HN 0.507 nan 8.280 nan 0.000 0.538 12 G N -1.642 107.276 108.800 0.197 0.000 3.337 12 G HA2 0.267 4.227 3.960 0.001 0.000 0.246 12 G HA3 0.267 4.227 3.960 0.001 0.000 0.246 12 G C 1.594 176.536 174.900 0.070 0.000 1.131 12 G CA 0.397 45.569 45.100 0.121 0.000 0.773 12 G HN 0.381 nan 8.290 nan 0.000 0.544 13 A N 0.403 123.261 122.820 0.063 0.000 2.121 13 A HA 0.202 4.523 4.320 0.001 0.000 0.218 13 A C 1.907 179.450 177.584 -0.069 0.000 1.154 13 A CA 0.571 52.604 52.037 -0.006 0.000 0.679 13 A CB -0.137 18.862 19.000 -0.001 0.000 0.795 13 A HN 0.375 nan 8.150 nan 0.000 0.458 14 L N -0.026 121.162 121.223 -0.058 0.000 2.628 14 L HA 0.135 4.476 4.340 0.001 0.000 0.229 14 L C 0.018 176.926 176.870 0.064 0.000 1.137 14 L CA -0.376 54.451 54.840 -0.022 0.000 0.909 14 L CB -0.175 41.855 42.059 -0.047 0.000 1.137 14 L HN 0.252 nan 8.230 nan 0.000 0.470 15 E N 2.428 122.641 120.200 0.022 0.000 2.415 15 E HA 0.036 4.387 4.350 0.001 0.000 0.262 15 E C -1.513 174.998 176.600 -0.148 0.000 1.038 15 E CA -0.917 55.466 56.400 -0.028 0.000 0.921 15 E CB 0.831 30.522 29.700 -0.015 0.000 0.950 15 E HN 0.044 nan 8.360 nan 0.000 0.438 16 P HA 0.085 nan 4.420 nan 0.000 0.266 16 P C 0.469 177.676 177.300 -0.156 0.000 1.381 16 P CA 0.253 63.229 63.100 -0.207 0.000 0.940 16 P CB 0.314 31.899 31.700 -0.192 0.000 1.435 17 H N 0.713 119.855 119.070 0.120 0.000 2.363 17 H HA 0.093 4.649 4.556 0.001 0.000 0.301 17 H C 0.516 176.021 175.328 0.296 0.000 1.074 17 H CA 0.956 57.120 56.048 0.194 0.000 1.354 17 H CB 0.154 29.985 29.762 0.115 0.000 1.397 17 H HN 0.204 nan 8.280 nan 0.000 0.516 18 I N 2.300 123.059 120.570 0.315 0.000 2.497 18 I HA 0.061 4.232 4.170 0.001 0.000 0.284 18 I C -0.184 176.052 176.117 0.199 0.000 1.060 18 I CA -0.987 60.508 61.300 0.324 0.000 1.071 18 I CB 1.466 39.674 38.000 0.346 0.000 1.216 18 I HN 0.106 nan 8.210 nan 0.000 0.442 19 N N 4.862 123.650 118.700 0.146 0.000 2.371 19 N HA 0.312 5.053 4.740 0.001 0.000 0.243 19 N C 1.178 176.756 175.510 0.113 0.000 1.287 19 N CA 0.186 53.289 53.050 0.089 0.000 0.911 19 N CB 0.692 39.199 38.487 0.033 0.000 1.142 19 N HN 0.599 nan 8.380 nan 0.000 0.451 20 A N -0.054 122.819 122.820 0.088 0.000 1.908 20 A HA -0.270 4.051 4.320 0.001 0.000 0.218 20 A C 2.085 179.700 177.584 0.053 0.000 1.181 20 A CA 1.832 53.929 52.037 0.100 0.000 0.627 20 A CB -1.148 17.903 19.000 0.085 0.000 0.818 20 A HN 0.882 nan 8.150 nan 0.000 0.445 21 Q N -0.504 119.315 119.800 0.031 0.000 2.124 21 Q HA -0.145 4.195 4.340 0.001 0.000 0.202 21 Q C 1.974 177.992 176.000 0.029 0.000 0.977 21 Q CA 1.599 57.403 55.803 0.001 0.000 0.850 21 Q CB -0.230 28.512 28.738 0.007 0.000 0.901 21 Q HN 0.744 nan 8.270 nan 0.000 0.429 22 I N 0.103 120.728 120.570 0.092 0.000 2.163 22 I HA -0.299 3.871 4.170 0.001 0.000 0.240 22 I C 2.296 178.557 176.117 0.241 0.000 1.081 22 I CA 0.788 62.184 61.300 0.160 0.000 1.353 22 I CB -0.252 37.865 38.000 0.195 0.000 1.054 22 I HN 0.338 nan 8.210 nan 0.000 0.407 23 M N 0.077 119.823 119.600 0.243 0.000 2.108 23 M HA -0.274 4.207 4.480 0.001 0.000 0.261 23 M C 2.281 178.632 176.300 0.086 0.000 1.066 23 M CA 1.744 57.222 55.300 0.297 0.000 1.107 23 M CB -1.421 31.388 32.600 0.348 0.000 1.356 23 M HN 0.368 nan 8.290 nan 0.000 0.406 24 Q N 0.443 120.069 119.800 -0.291 0.000 2.020 24 Q HA -0.166 4.174 4.340 0.001 0.000 0.202 24 Q C 2.157 177.984 176.000 -0.288 0.000 0.982 24 Q CA 1.490 56.786 55.803 -0.846 0.000 0.838 24 Q CB -0.081 28.239 28.738 -0.697 0.000 0.899 24 Q HN 0.494 nan 8.270 nan 0.000 0.423 25 L N -0.538 120.645 121.223 -0.068 0.000 2.017 25 L HA -0.212 4.128 4.340 0.001 0.000 0.208 25 L C 2.638 179.650 176.870 0.237 0.000 1.073 25 L CA 1.700 56.563 54.840 0.039 0.000 0.745 25 L CB -0.797 41.309 42.059 0.079 0.000 0.894 25 L HN 0.462 nan 8.230 nan 0.000 0.432 26 H N -1.437 117.791 119.070 0.264 0.000 2.319 26 H HA -0.283 4.274 4.556 0.001 0.000 0.297 26 H C 2.412 178.029 175.328 0.482 0.000 1.097 26 H CA 1.958 58.256 56.048 0.417 0.000 1.285 26 H CB 0.258 30.371 29.762 0.585 0.000 1.368 26 H HN 0.350 nan 8.280 nan 0.000 0.495 27 H N -0.241 119.014 119.070 0.309 0.000 2.306 27 H HA -0.051 4.505 4.556 0.001 0.000 0.307 27 H C 2.550 177.951 175.328 0.121 0.000 1.061 27 H CA 2.071 58.207 56.048 0.146 0.000 1.359 27 H CB -0.353 29.321 29.762 -0.146 0.000 1.407 27 H HN 0.292 nan 8.280 nan 0.000 0.517 28 S N -0.322 115.335 115.700 -0.072 0.000 2.453 28 S HA -0.029 4.441 4.470 0.001 0.000 0.231 28 S C 1.589 176.100 174.600 -0.148 0.000 1.005 28 S CA 0.703 58.806 58.200 -0.161 0.000 0.949 28 S CB 0.118 63.282 63.200 -0.060 0.000 0.774 28 S HN 0.269 nan 8.310 nan 0.000 0.510 29 K N 0.453 120.781 120.400 -0.120 0.000 2.313 29 K HA 0.268 4.588 4.320 0.001 0.000 0.215 29 K C 2.111 178.556 176.600 -0.258 0.000 1.109 29 K CA 0.705 56.866 56.287 -0.209 0.000 0.895 29 K CB -1.005 31.321 32.500 -0.290 0.000 1.234 29 K HN 0.393 nan 8.250 nan 0.000 0.463 30 H N 0.650 119.633 119.070 -0.145 0.000 2.256 30 H HA -0.128 4.429 4.556 0.001 0.000 0.299 30 H C 2.257 177.427 175.328 -0.264 0.000 1.071 30 H CA 1.836 57.715 56.048 -0.282 0.000 1.280 30 H CB -0.284 29.268 29.762 -0.350 0.000 1.370 30 H HN 0.269 nan 8.280 nan 0.000 0.490 31 H N 1.115 120.152 119.070 -0.054 0.000 2.353 31 H HA -0.018 4.538 4.556 0.001 0.000 0.300 31 H C 2.181 177.505 175.328 -0.007 0.000 1.090 31 H CA 1.420 57.475 56.048 0.011 0.000 1.327 31 H CB -0.355 29.575 29.762 0.279 0.000 1.383 31 H HN 0.352 nan 8.280 nan 0.000 0.508 32 A N 0.909 123.718 122.820 -0.017 0.000 1.908 32 A HA -0.120 4.201 4.320 0.001 0.000 0.218 32 A C 2.754 180.290 177.584 -0.081 0.000 1.181 32 A CA 2.224 54.187 52.037 -0.123 0.000 0.627 32 A CB -1.254 17.643 19.000 -0.172 0.000 0.818 32 A HN 0.561 nan 8.150 nan 0.000 0.445 33 A N -1.313 121.432 122.820 -0.124 0.000 1.933 33 A HA -0.192 4.129 4.320 0.001 0.000 0.218 33 A C 2.043 179.579 177.584 -0.079 0.000 1.175 33 A CA 1.662 53.617 52.037 -0.137 0.000 0.628 33 A CB -0.890 17.976 19.000 -0.222 0.000 0.814 33 A HN 0.652 nan 8.150 nan 0.000 0.444 34 H N -0.533 118.531 119.070 -0.011 0.000 2.353 34 H HA -0.086 4.470 4.556 0.001 0.000 0.300 34 H C 2.342 177.656 175.328 -0.024 0.000 1.090 34 H CA 1.755 57.793 56.048 -0.017 0.000 1.327 34 H CB -0.599 29.156 29.762 -0.012 0.000 1.383 34 H HN 0.287 nan 8.280 nan 0.000 0.508 35 V N 1.850 121.816 119.914 0.087 0.000 2.261 35 V HA -0.248 3.873 4.120 0.001 0.000 0.246 35 V C 2.146 178.206 176.094 -0.058 0.000 1.047 35 V CA 1.828 64.060 62.300 -0.114 0.000 1.015 35 V CB -0.355 31.355 31.823 -0.188 0.000 0.642 35 V HN 0.440 nan 8.190 nan 0.000 0.446 36 N N 0.820 119.501 118.700 -0.031 0.000 2.104 36 N HA -0.169 4.571 4.740 0.001 0.000 0.190 36 N C 1.645 177.164 175.510 0.015 0.000 1.024 36 N CA 1.890 54.932 53.050 -0.014 0.000 0.853 36 N CB -0.739 37.734 38.487 -0.023 0.000 1.008 36 N HN 0.630 nan 8.380 nan 0.000 0.424 37 N N 0.263 118.984 118.700 0.034 0.000 2.244 37 N HA -0.086 4.655 4.740 0.001 0.000 0.183 37 N C 1.671 177.224 175.510 0.072 0.000 1.016 37 N CA 0.253 53.343 53.050 0.067 0.000 0.866 37 N CB -0.037 38.515 38.487 0.109 0.000 0.980 37 N HN 0.061 nan 8.380 nan 0.000 0.430 38 L N 1.763 123.014 121.223 0.047 0.000 1.994 38 L HA -0.103 4.238 4.340 0.001 0.000 0.208 38 L C 1.602 178.511 176.870 0.064 0.000 1.071 38 L CA 1.726 56.580 54.840 0.023 0.000 0.745 38 L CB -0.778 41.227 42.059 -0.091 0.000 0.892 38 L HN 0.120 nan 8.230 nan 0.000 0.431 39 N N -0.280 118.465 118.700 0.076 0.000 2.094 39 N HA -0.177 4.564 4.740 0.001 0.000 0.191 39 N C 1.882 177.442 175.510 0.083 0.000 1.023 39 N CA 1.865 54.980 53.050 0.109 0.000 0.857 39 N CB -0.519 38.012 38.487 0.074 0.000 1.013 39 N HN 0.330 nan 8.380 nan 0.000 0.426 40 V N 1.029 120.982 119.914 0.066 0.000 2.343 40 V HA -0.187 3.933 4.120 0.001 0.000 0.247 40 V C 2.235 178.377 176.094 0.080 0.000 1.051 40 V CA 1.819 64.157 62.300 0.062 0.000 1.036 40 V CB -0.992 30.863 31.823 0.053 0.000 0.654 40 V HN 0.342 nan 8.190 nan 0.000 0.451 41 T N -0.600 114.010 114.554 0.093 0.000 2.777 41 T HA -0.186 4.165 4.350 0.001 0.000 0.266 41 T C 1.831 176.619 174.700 0.146 0.000 1.040 41 T CA 1.531 63.702 62.100 0.118 0.000 1.141 41 T CB -0.224 68.717 68.868 0.122 0.000 0.868 41 T HN 0.556 nan 8.240 nan 0.000 0.444 42 E N 0.740 121.017 120.200 0.129 0.000 2.085 42 E HA -0.186 4.165 4.350 0.001 0.000 0.194 42 E C 2.330 179.017 176.600 0.145 0.000 0.994 42 E CA 1.047 57.531 56.400 0.139 0.000 0.801 42 E CB -0.103 29.679 29.700 0.138 0.000 0.743 42 E HN 0.580 nan 8.360 nan 0.000 0.453 43 E N 1.094 121.360 120.200 0.109 0.000 2.085 43 E HA -0.235 4.115 4.350 0.001 0.000 0.194 43 E C 1.815 178.469 176.600 0.090 0.000 0.994 43 E CA 1.262 57.714 56.400 0.086 0.000 0.801 43 E CB 0.133 29.870 29.700 0.062 0.000 0.743 43 E HN 0.106 nan 8.360 nan 0.000 0.453 44 K N -0.587 119.871 120.400 0.097 0.000 2.097 44 K HA -0.177 4.144 4.320 0.001 0.000 0.205 44 K C 2.113 178.761 176.600 0.080 0.000 1.050 44 K CA 1.281 57.612 56.287 0.074 0.000 0.938 44 K CB -0.280 32.263 32.500 0.071 0.000 0.718 44 K HN 0.209 nan 8.250 nan 0.000 0.442 45 Y N 1.986 122.306 120.300 0.035 0.000 2.263 45 Y HA -0.231 4.319 4.550 0.000 0.000 0.292 45 Y C 2.603 178.520 175.900 0.028 0.000 1.130 45 Y CA 1.468 59.588 58.100 0.033 0.000 1.179 45 Y CB -0.084 38.399 38.460 0.039 0.000 0.998 45 Y HN 0.037 nan 8.280 nan 0.000 0.532 46 Q N 0.971 120.912 119.800 0.236 0.000 2.096 46 Q HA -0.250 4.091 4.340 0.001 0.000 0.204 46 Q C 2.195 178.240 176.000 0.074 0.000 0.982 46 Q CA 2.331 58.227 55.803 0.154 0.000 0.850 46 Q CB -0.452 28.350 28.738 0.106 0.000 0.901 46 Q HN 0.663 nan 8.270 nan 0.000 0.422 47 E N -1.067 119.159 120.200 0.042 0.000 2.047 47 E HA -0.176 4.174 4.350 0.001 0.000 0.191 47 E C 1.757 178.339 176.600 -0.031 0.000 0.987 47 E CA 1.065 57.470 56.400 0.007 0.000 0.799 47 E CB -0.286 29.417 29.700 0.006 0.000 0.752 47 E HN 0.432 nan 8.360 nan 0.000 0.449 48 A N 0.998 123.766 122.820 -0.087 0.000 1.933 48 A HA -0.140 4.181 4.320 0.001 0.000 0.218 48 A C 2.121 179.616 177.584 -0.149 0.000 1.175 48 A CA 1.143 53.087 52.037 -0.156 0.000 0.628 48 A CB -0.575 18.250 19.000 -0.292 0.000 0.814 48 A HN 0.383 nan 8.150 nan 0.000 0.444 49 L N -0.274 120.876 121.223 -0.122 0.000 2.027 49 L HA -0.024 4.317 4.340 0.001 0.000 0.206 49 L C 2.716 179.588 176.870 0.003 0.000 1.074 49 L CA 2.092 56.918 54.840 -0.024 0.000 0.745 49 L CB -0.741 41.395 42.059 0.127 0.000 0.898 49 L HN 0.332 nan 8.230 nan 0.000 0.433 50 A N -0.877 121.949 122.820 0.011 0.000 1.978 50 A HA -0.222 4.098 4.320 0.001 0.000 0.220 50 A C 2.213 179.796 177.584 -0.001 0.000 1.170 50 A CA 1.884 53.928 52.037 0.012 0.000 0.636 50 A CB -0.483 18.526 19.000 0.015 0.000 0.810 50 A HN 0.520 nan 8.150 nan 0.000 0.448 51 K N -1.487 118.904 120.400 -0.015 0.000 2.404 51 K HA 0.236 4.557 4.320 0.001 0.000 0.194 51 K C 0.946 177.533 176.600 -0.021 0.000 1.023 51 K CA 0.415 56.691 56.287 -0.018 0.000 1.094 51 K CB 0.018 32.504 32.500 -0.024 0.000 0.841 51 K HN 0.612 nan 8.250 nan 0.000 0.523 52 G N 2.826 111.612 108.800 -0.024 0.000 2.198 52 G HA2 -0.250 3.711 3.960 0.001 0.000 0.260 52 G HA3 -0.250 3.711 3.960 0.001 0.000 0.260 52 G C -0.451 174.427 174.900 -0.036 0.000 1.025 52 G CA 0.360 45.446 45.100 -0.022 0.000 0.769 52 G HN 0.374 nan 8.290 nan 0.000 0.507 53 D N 0.393 120.758 120.400 -0.059 0.000 2.453 53 D HA 0.409 5.050 4.640 0.001 0.000 0.223 53 D C 1.666 177.913 176.300 -0.088 0.000 1.183 53 D CA -0.110 53.851 54.000 -0.065 0.000 0.933 53 D CB 0.762 41.520 40.800 -0.070 0.000 1.038 53 D HN 0.047 nan 8.370 nan 0.000 0.513 54 V N 3.127 123.007 119.914 -0.056 0.000 2.427 54 V HA -0.205 3.916 4.120 0.001 0.000 0.248 54 V C 2.448 178.514 176.094 -0.046 0.000 1.051 54 V CA 1.663 63.935 62.300 -0.047 0.000 1.048 54 V CB -0.643 31.171 31.823 -0.016 0.000 0.666 54 V HN 0.511 nan 8.190 nan 0.000 0.456 55 T N 0.564 115.096 114.554 -0.038 0.000 2.746 55 T HA -0.149 4.201 4.350 0.001 0.000 0.267 55 T C 2.088 176.763 174.700 -0.042 0.000 1.039 55 T CA 1.681 63.764 62.100 -0.028 0.000 1.142 55 T CB -0.387 68.469 68.868 -0.020 0.000 0.866 55 T HN 0.581 nan 8.240 nan 0.000 0.444 56 A N 1.235 124.013 122.820 -0.071 0.000 1.933 56 A HA -0.149 4.171 4.320 0.001 0.000 0.218 56 A C 2.269 179.766 177.584 -0.146 0.000 1.175 56 A CA 1.448 53.430 52.037 -0.092 0.000 0.628 56 A CB -0.581 18.354 19.000 -0.107 0.000 0.814 56 A HN 0.550 nan 8.150 nan 0.000 0.444 57 Q N -0.519 119.140 119.800 -0.236 0.000 2.050 57 Q HA -0.135 4.206 4.340 0.001 0.000 0.202 57 Q C 2.033 178.031 176.000 -0.004 0.000 0.980 57 Q CA 1.386 56.971 55.803 -0.362 0.000 0.840 57 Q CB -0.302 28.211 28.738 -0.374 0.000 0.898 57 Q HN 0.604 nan 8.270 nan 0.000 0.424 58 I N 0.866 121.443 120.570 0.013 0.000 2.163 58 I HA -0.251 3.920 4.170 0.001 0.000 0.243 58 I C 2.414 178.567 176.117 0.059 0.000 1.085 58 I CA 1.443 62.777 61.300 0.057 0.000 1.347 58 I CB -1.550 36.469 38.000 0.032 0.000 1.044 58 I HN 0.146 nan 8.210 nan 0.000 0.408 59 A N 0.840 123.678 122.820 0.030 0.000 1.978 59 A HA -0.162 4.159 4.320 0.001 0.000 0.220 59 A C 2.326 179.947 177.584 0.060 0.000 1.170 59 A CA 1.387 53.445 52.037 0.034 0.000 0.636 59 A CB -0.844 18.165 19.000 0.014 0.000 0.810 59 A HN 0.466 nan 8.150 nan 0.000 0.448 60 L N -0.818 120.453 121.223 0.081 0.000 2.478 60 L HA -0.118 4.222 4.340 0.001 0.000 0.223 60 L C 2.572 179.547 176.870 0.174 0.000 1.140 60 L CA 0.409 55.330 54.840 0.134 0.000 0.842 60 L CB -0.429 41.735 42.059 0.174 0.000 0.953 60 L HN 0.483 nan 8.230 nan 0.000 0.452 61 Q N 0.340 120.239 119.800 0.166 0.000 2.096 61 Q HA -0.200 4.140 4.340 0.001 0.000 0.204 61 Q C -0.350 175.725 176.000 0.125 0.000 0.982 61 Q CA 1.606 57.497 55.803 0.147 0.000 0.850 61 Q CB -1.082 27.730 28.738 0.124 0.000 0.901 61 Q HN 0.444 nan 8.270 nan 0.000 0.422 62 P HA -0.163 nan 4.420 nan 0.000 0.215 62 P C 0.926 178.329 177.300 0.172 0.000 1.157 62 P CA 1.900 65.070 63.100 0.117 0.000 0.868 62 P CB -0.103 31.640 31.700 0.072 0.000 0.788 63 A N -0.451 122.467 122.820 0.163 0.000 1.930 63 A HA -0.140 4.180 4.320 0.001 0.000 0.217 63 A C 2.142 179.852 177.584 0.208 0.000 1.175 63 A CA 1.093 53.256 52.037 0.211 0.000 0.627 63 A CB -1.586 17.512 19.000 0.163 0.000 0.815 63 A HN 0.115 nan 8.150 nan 0.000 0.443 64 L N -0.123 121.194 121.223 0.156 0.000 2.027 64 L HA -0.132 4.208 4.340 0.001 0.000 0.206 64 L C 2.307 179.229 176.870 0.086 0.000 1.074 64 L CA 2.624 57.526 54.840 0.103 0.000 0.745 64 L CB -0.850 41.252 42.059 0.071 0.000 0.898 64 L HN 0.546 nan 8.230 nan 0.000 0.433 65 K N -0.991 119.476 120.400 0.112 0.000 2.057 65 K HA -0.252 4.069 4.320 0.001 0.000 0.206 65 K C 2.241 178.930 176.600 0.148 0.000 1.050 65 K CA 1.630 57.976 56.287 0.100 0.000 0.935 65 K CB -0.373 32.194 32.500 0.111 0.000 0.715 65 K HN 0.220 nan 8.250 nan 0.000 0.439 66 F N 1.484 121.481 119.950 0.078 0.000 2.113 66 F HA -0.167 4.360 4.527 0.001 0.000 0.297 66 F C 1.479 177.326 175.800 0.078 0.000 1.103 66 F CA 2.026 60.099 58.000 0.121 0.000 1.248 66 F CB -0.040 39.070 39.000 0.184 0.000 0.999 66 F HN 0.153 nan 8.300 nan 0.000 0.475 67 N N -0.498 118.255 118.700 0.089 0.000 2.333 67 N HA 0.027 4.768 4.740 0.001 0.000 0.178 67 N C 1.948 177.405 175.510 -0.088 0.000 1.018 67 N CA 0.765 53.821 53.050 0.011 0.000 0.882 67 N CB -0.443 38.155 38.487 0.186 0.000 0.984 67 N HN 0.357 nan 8.380 nan 0.000 0.434 68 G N 0.240 109.009 108.800 -0.053 0.000 2.402 68 G HA2 -0.136 3.824 3.960 0.001 0.000 0.216 68 G HA3 -0.136 3.824 3.960 0.001 0.000 0.216 68 G C 1.538 176.359 174.900 -0.133 0.000 1.162 68 G CA 0.810 45.861 45.100 -0.082 0.000 0.777 68 G HN 0.363 nan 8.290 nan 0.000 0.539 69 G N 0.869 109.572 108.800 -0.162 0.000 2.418 69 G HA2 0.054 4.015 3.960 0.001 0.000 0.217 69 G HA3 0.054 4.015 3.960 0.001 0.000 0.217 69 G C 1.793 176.477 174.900 -0.359 0.000 1.158 69 G CA 1.349 46.314 45.100 -0.224 0.000 0.771 69 G HN 0.568 nan 8.290 nan 0.000 0.545 70 G N -0.034 108.434 108.800 -0.553 0.000 2.442 70 G HA2 -0.293 3.668 3.960 0.001 0.000 0.219 70 G HA3 -0.293 3.668 3.960 0.001 0.000 0.219 70 G C 1.634 176.294 174.900 -0.401 0.000 1.141 70 G CA 1.476 46.050 45.100 -0.877 0.000 0.763 70 G HN 0.554 nan 8.290 nan 0.000 0.554 71 H N 0.681 119.550 119.070 -0.334 0.000 2.326 71 H HA 0.036 4.593 4.556 0.001 0.000 0.301 71 H C 2.510 177.754 175.328 -0.140 0.000 1.081 71 H CA 1.039 57.032 56.048 -0.091 0.000 1.334 71 H CB -0.162 29.597 29.762 -0.005 0.000 1.385 71 H HN 0.196 nan 8.280 nan 0.000 0.504 72 I N 0.893 121.284 120.570 -0.298 0.000 2.127 72 I HA -0.284 3.886 4.170 0.001 0.000 0.241 72 I C 1.851 177.739 176.117 -0.381 0.000 1.075 72 I CA 1.232 62.320 61.300 -0.354 0.000 1.334 72 I CB -1.144 36.675 38.000 -0.302 0.000 1.040 72 I HN 0.366 nan 8.210 nan 0.000 0.405 73 N N 0.645 119.046 118.700 -0.498 0.000 2.069 73 N HA -0.205 4.536 4.740 0.001 0.000 0.191 73 N C 1.865 176.938 175.510 -0.727 0.000 1.031 73 N CA 1.569 54.157 53.050 -0.770 0.000 0.852 73 N CB -0.820 36.806 38.487 -1.436 0.000 1.018 73 N HN 0.513 nan 8.380 nan 0.000 0.423 74 H N 0.063 118.781 119.070 -0.588 0.000 2.423 74 H HA 0.153 4.710 4.556 0.001 0.000 0.297 74 H C 2.104 176.949 175.328 -0.805 0.000 1.075 74 H CA 1.220 56.819 56.048 -0.748 0.000 1.342 74 H CB -0.019 29.203 29.762 -0.901 0.000 1.395 74 H HN 0.116 nan 8.280 nan 0.000 0.530 75 S N -0.047 115.501 115.700 -0.253 0.000 2.382 75 S HA -0.104 4.367 4.470 0.001 0.000 0.228 75 S C 1.883 176.486 174.600 0.005 0.000 1.027 75 S CA 1.078 59.314 58.200 0.059 0.000 0.991 75 S CB -0.083 63.118 63.200 0.002 0.000 0.823 75 S HN 0.191 nan 8.310 nan 0.000 0.469 76 I N 0.518 121.049 120.570 -0.064 0.000 2.333 76 I HA -0.004 4.167 4.170 0.001 0.000 0.246 76 I C 1.848 178.021 176.117 0.094 0.000 1.106 76 I CA 0.633 61.960 61.300 0.045 0.000 1.411 76 I CB -0.696 37.367 38.000 0.106 0.000 1.082 76 I HN 0.181 nan 8.210 nan 0.000 0.420 77 F N 0.549 120.385 119.950 -0.189 0.000 2.091 77 F HA -0.279 4.248 4.527 0.001 0.000 0.299 77 F C 2.151 177.952 175.800 0.000 0.000 1.103 77 F CA 1.577 59.474 58.000 -0.173 0.000 1.228 77 F CB -0.822 37.992 39.000 -0.310 0.000 0.984 77 F HN 0.120 nan 8.300 nan 0.000 0.477 78 W N 0.054 121.433 121.300 0.132 0.000 2.342 78 W HA -0.241 4.419 4.660 0.001 0.000 0.297 78 W C 2.650 179.180 176.519 0.017 0.000 1.213 78 W CA 1.219 58.581 57.345 0.028 0.000 1.251 78 W CB -1.172 28.311 29.460 0.039 0.000 1.136 78 W HN 0.108 nan 8.180 nan 0.000 0.526 79 T N -2.843 111.846 114.554 0.225 0.000 3.023 79 T HA -0.063 4.288 4.350 0.001 0.000 0.266 79 T C 1.112 175.862 174.700 0.082 0.000 1.093 79 T CA 1.172 63.358 62.100 0.143 0.000 1.129 79 T CB -0.708 68.227 68.868 0.112 0.000 0.899 79 T HN 0.258 nan 8.240 nan 0.000 0.491 80 N N 0.449 119.163 118.700 0.023 0.000 2.515 80 N HA 0.230 4.971 4.740 0.001 0.000 0.185 80 N C -0.137 175.273 175.510 -0.166 0.000 1.109 80 N CA 0.068 53.074 53.050 -0.074 0.000 0.903 80 N CB -0.015 38.431 38.487 -0.068 0.000 0.969 80 N HN 0.431 nan 8.380 nan 0.000 0.450 81 L N -0.806 120.358 121.223 -0.098 0.000 2.319 81 L HA 0.592 4.933 4.340 0.001 0.000 0.267 81 L C -0.232 176.605 176.870 -0.055 0.000 1.011 81 L CA -0.761 53.989 54.840 -0.149 0.000 0.818 81 L CB 2.036 43.963 42.059 -0.220 0.000 1.316 81 L HN -0.232 nan 8.230 nan 0.000 0.432 82 S N -0.153 115.422 115.700 -0.208 0.000 2.578 82 S HA 0.356 4.827 4.470 0.001 0.000 0.285 82 S C -2.421 172.050 174.600 -0.214 0.000 1.126 82 S CA -0.727 57.355 58.200 -0.197 0.000 0.878 82 S CB 1.879 65.070 63.200 -0.015 0.000 1.091 82 S HN 0.436 nan 8.310 nan 0.000 0.450 83 P HA -0.023 nan 4.420 nan 0.000 0.222 83 P C 0.129 177.413 177.300 -0.026 0.000 1.147 83 P CA 1.012 64.044 63.100 -0.112 0.000 0.790 83 P CB -0.379 31.267 31.700 -0.090 0.000 0.780 84 N N -0.214 118.478 118.700 -0.014 0.000 2.376 84 N HA 0.217 4.958 4.740 0.001 0.000 0.249 84 N C 0.978 176.506 175.510 0.030 0.000 1.140 84 N CA -0.454 52.608 53.050 0.020 0.000 0.870 84 N CB 0.442 38.947 38.487 0.030 0.000 1.124 84 N HN 0.115 nan 8.380 nan 0.000 0.505 85 G N -0.472 108.333 108.800 0.009 0.000 2.736 85 G HA2 0.728 4.689 3.960 0.001 0.000 0.229 85 G HA3 0.728 4.689 3.960 0.001 0.000 0.229 85 G C 0.330 175.274 174.900 0.073 0.000 1.380 85 G CA -0.045 45.072 45.100 0.028 0.000 1.040 85 G HN 0.305 nan 8.290 nan 0.000 0.568 86 G N -2.570 106.307 108.800 0.129 0.000 2.660 86 G HA2 0.492 4.453 3.960 0.001 0.000 0.247 86 G HA3 0.492 4.453 3.960 0.001 0.000 0.247 86 G C 0.899 175.999 174.900 0.333 0.000 1.328 86 G CA 0.511 45.741 45.100 0.216 0.000 0.884 86 G HN 2.767 nan 8.290 nan 0.000 0.531 87 G N -0.978 107.971 108.800 0.248 0.000 2.539 87 G HA2 0.178 4.139 3.960 0.001 0.000 0.256 87 G HA3 0.178 4.139 3.960 0.001 0.000 0.256 87 G C -0.137 174.751 174.900 -0.020 0.000 1.233 87 G CA 1.135 46.301 45.100 0.109 0.000 0.936 87 G HN 1.632 nan 8.290 nan 0.000 0.571 88 E N 1.037 121.017 120.200 -0.367 0.000 2.343 88 E HA 0.546 4.896 4.350 0.001 0.000 0.270 88 E C -2.215 173.856 176.600 -0.882 0.000 0.895 88 E CA -1.549 54.230 56.400 -1.035 0.000 0.767 88 E CB 2.855 31.863 29.700 -1.153 0.000 1.248 88 E HN 0.490 nan 8.360 nan 0.000 0.440 89 P HA 0.263 nan 4.420 nan 0.000 0.289 89 P C -0.675 176.371 177.300 -0.423 0.000 1.299 89 P CA -0.393 62.340 63.100 -0.613 0.000 0.766 89 P CB 1.097 32.413 31.700 -0.640 0.000 1.226 90 K N -2.031 118.229 120.400 -0.234 0.000 2.175 90 K HA 0.514 4.835 4.320 0.001 0.000 0.257 90 K C 0.587 177.116 176.600 -0.118 0.000 1.026 90 K CA 0.030 56.212 56.287 -0.176 0.000 0.866 90 K CB 0.584 33.012 32.500 -0.121 0.000 1.474 90 K HN 0.819 nan 8.250 nan 0.000 0.442 91 G N 1.253 110.005 108.800 -0.079 0.000 2.614 91 G HA2 -0.371 3.589 3.960 0.001 0.000 0.303 91 G HA3 -0.371 3.589 3.960 0.001 0.000 0.303 91 G C 0.820 175.695 174.900 -0.042 0.000 1.270 91 G CA 0.999 46.075 45.100 -0.041 0.000 0.988 91 G HN 0.638 nan 8.290 nan 0.000 0.551 92 E N -0.310 119.895 120.200 0.008 0.000 2.110 92 E HA -0.016 4.335 4.350 0.001 0.000 0.193 92 E C 2.672 179.206 176.600 -0.111 0.000 0.988 92 E CA 0.992 57.420 56.400 0.046 0.000 0.804 92 E CB -0.057 29.767 29.700 0.207 0.000 0.745 92 E HN 0.398 nan 8.360 nan 0.000 0.458 93 L N 0.774 121.837 121.223 -0.267 0.000 2.017 93 L HA -0.188 4.153 4.340 0.001 0.000 0.208 93 L C 2.458 179.101 176.870 -0.378 0.000 1.073 93 L CA 0.869 55.339 54.840 -0.617 0.000 0.745 93 L CB -0.111 41.704 42.059 -0.407 0.000 0.894 93 L HN 0.216 nan 8.230 nan 0.000 0.432 94 L N 0.051 121.116 121.223 -0.263 0.000 2.131 94 L HA -0.221 4.120 4.340 0.001 0.000 0.210 94 L C 2.301 179.089 176.870 -0.135 0.000 1.092 94 L CA 1.715 56.421 54.840 -0.223 0.000 0.759 94 L CB -0.444 41.476 42.059 -0.232 0.000 0.903 94 L HN 0.232 nan 8.230 nan 0.000 0.435 95 E N -0.132 120.003 120.200 -0.109 0.000 2.051 95 E HA -0.179 4.171 4.350 0.001 0.000 0.192 95 E C 2.140 178.718 176.600 -0.038 0.000 0.991 95 E CA 1.594 57.963 56.400 -0.052 0.000 0.799 95 E CB -0.353 29.335 29.700 -0.018 0.000 0.748 95 E HN 0.553 nan 8.360 nan 0.000 0.449 96 A N 0.323 123.107 122.820 -0.059 0.000 1.898 96 A HA -0.107 4.214 4.320 0.001 0.000 0.216 96 A C 2.343 179.906 177.584 -0.034 0.000 1.181 96 A CA 1.328 53.356 52.037 -0.015 0.000 0.620 96 A CB -0.658 18.354 19.000 0.018 0.000 0.819 96 A HN 0.337 nan 8.150 nan 0.000 0.442 97 I N -0.408 120.131 120.570 -0.051 0.000 2.163 97 I HA -0.308 3.863 4.170 0.001 0.000 0.243 97 I C 2.489 178.681 176.117 0.124 0.000 1.085 97 I CA 1.718 63.060 61.300 0.070 0.000 1.347 97 I CB -0.281 37.668 38.000 -0.084 0.000 1.044 97 I HN 0.319 nan 8.210 nan 0.000 0.408 98 K N 0.296 120.723 120.400 0.044 0.000 2.026 98 K HA -0.214 4.106 4.320 0.001 0.000 0.208 98 K C 2.266 178.873 176.600 0.011 0.000 1.048 98 K CA 1.353 57.667 56.287 0.045 0.000 0.929 98 K CB -0.260 32.248 32.500 0.014 0.000 0.713 98 K HN 0.237 nan 8.250 nan 0.000 0.439 99 R N 1.155 121.642 120.500 -0.022 0.000 2.081 99 R HA -0.152 4.189 4.340 0.001 0.000 0.235 99 R C 1.177 177.398 176.300 -0.132 0.000 1.131 99 R CA 2.011 58.080 56.100 -0.051 0.000 0.960 99 R CB 0.003 30.285 30.300 -0.029 0.000 0.856 99 R HN 0.118 nan 8.270 nan 0.000 0.436 100 D N -0.958 119.294 120.400 -0.247 0.000 2.289 100 D HA -0.046 4.595 4.640 0.001 0.000 0.207 100 D C 0.843 176.682 176.300 -0.768 0.000 0.966 100 D CA 0.999 54.647 54.000 -0.587 0.000 0.868 100 D CB 0.231 40.518 40.800 -0.854 0.000 0.943 100 D HN 0.318 nan 8.370 nan 0.000 0.514 101 F N -1.281 118.671 119.950 0.003 0.000 2.746 101 F HA 0.326 4.854 4.527 0.001 0.000 0.320 101 F C 1.856 177.668 175.800 0.020 0.000 1.097 101 F CA 0.069 58.089 58.000 0.033 0.000 1.195 101 F CB 1.347 40.415 39.000 0.113 0.000 1.056 101 F HN 0.018 nan 8.300 nan 0.000 0.562 102 G N 0.787 109.661 108.800 0.123 0.000 2.490 102 G HA2 -0.213 3.748 3.960 0.001 0.000 0.214 102 G HA3 -0.213 3.748 3.960 0.001 0.000 0.214 102 G C 0.258 175.208 174.900 0.082 0.000 1.151 102 G CA 0.122 45.269 45.100 0.078 0.000 0.684 102 G HN 0.807 nan 8.290 nan 0.000 0.518 103 S N -1.530 114.245 115.700 0.125 0.000 2.615 103 S HA 0.599 5.070 4.470 0.001 0.000 0.268 103 S C 0.248 174.946 174.600 0.163 0.000 1.146 103 S CA 0.408 58.676 58.200 0.113 0.000 0.818 103 S CB 0.825 64.066 63.200 0.069 0.000 1.111 103 S HN 1.295 nan 8.310 nan 0.000 0.465 104 F N 1.700 121.650 119.950 0.001 0.000 2.134 104 F HA -0.001 4.526 4.527 0.001 0.000 0.299 104 F C 1.822 177.626 175.800 0.007 0.000 1.097 104 F CA 2.186 60.190 58.000 0.006 0.000 1.264 104 F CB -0.399 38.540 39.000 -0.101 0.000 1.001 104 F HN 0.705 nan 8.300 nan 0.000 0.479 105 D N 0.333 120.705 120.400 -0.047 0.000 2.144 105 D HA -0.167 4.474 4.640 0.001 0.000 0.199 105 D C 2.139 178.291 176.300 -0.246 0.000 0.984 105 D CA 1.280 55.156 54.000 -0.207 0.000 0.834 105 D CB -0.264 40.484 40.800 -0.086 0.000 0.955 105 D HN 0.385 nan 8.370 nan 0.000 0.465 106 K N 0.068 120.403 120.400 -0.109 0.000 2.097 106 K HA -0.114 4.207 4.320 0.001 0.000 0.205 106 K C 2.067 178.580 176.600 -0.145 0.000 1.050 106 K CA 0.500 56.740 56.287 -0.079 0.000 0.938 106 K CB -0.244 32.275 32.500 0.032 0.000 0.718 106 K HN 0.096 nan 8.250 nan 0.000 0.442 107 F N 2.704 122.470 119.950 -0.306 0.000 2.095 107 F HA -0.200 4.328 4.527 0.001 0.000 0.298 107 F C 1.736 177.213 175.800 -0.538 0.000 1.104 107 F CA 1.583 59.262 58.000 -0.535 0.000 1.232 107 F CB -0.153 38.530 39.000 -0.529 0.000 0.987 107 F HN -0.188 nan 8.300 nan 0.000 0.475 108 K N 0.065 119.788 120.400 -1.128 0.000 2.063 108 K HA -0.224 4.097 4.320 0.001 0.000 0.208 108 K C 2.228 178.400 176.600 -0.713 0.000 1.048 108 K CA 1.504 56.996 56.287 -1.326 0.000 0.928 108 K CB -0.463 31.106 32.500 -1.551 0.000 0.713 108 K HN 0.366 nan 8.250 nan 0.000 0.442 109 E N 1.846 121.745 120.200 -0.503 0.000 2.110 109 E HA -0.208 4.143 4.350 0.001 0.000 0.193 109 E C 1.542 177.999 176.600 -0.239 0.000 0.988 109 E CA 1.481 57.704 56.400 -0.295 0.000 0.804 109 E CB 0.185 29.760 29.700 -0.208 0.000 0.745 109 E HN 0.250 nan 8.360 nan 0.000 0.458 110 K N 0.123 120.352 120.400 -0.285 0.000 2.031 110 K HA -0.121 4.199 4.320 0.001 0.000 0.205 110 K C 2.318 178.791 176.600 -0.212 0.000 1.049 110 K CA 0.980 57.144 56.287 -0.206 0.000 0.939 110 K CB -0.243 32.148 32.500 -0.180 0.000 0.717 110 K HN 0.075 nan 8.250 nan 0.000 0.438 111 L N 1.501 122.510 121.223 -0.357 0.000 2.093 111 L HA -0.123 4.218 4.340 0.001 0.000 0.208 111 L C 1.996 178.799 176.870 -0.112 0.000 1.085 111 L CA 1.881 56.587 54.840 -0.223 0.000 0.755 111 L CB -0.671 41.204 42.059 -0.306 0.000 0.904 111 L HN 0.106 nan 8.230 nan 0.000 0.435 112 T N -0.171 114.339 114.554 -0.073 0.000 2.746 112 T HA -0.161 4.190 4.350 0.001 0.000 0.267 112 T C 1.911 176.567 174.700 -0.075 0.000 1.039 112 T CA 1.372 63.455 62.100 -0.028 0.000 1.142 112 T CB -0.476 68.388 68.868 -0.007 0.000 0.866 112 T HN 0.528 nan 8.240 nan 0.000 0.444 113 A N 1.460 124.230 122.820 -0.084 0.000 1.877 113 A HA 0.145 4.465 4.320 0.001 0.000 0.216 113 A C 2.645 180.200 177.584 -0.048 0.000 1.186 113 A CA 1.857 53.856 52.037 -0.064 0.000 0.620 113 A CB -1.131 17.834 19.000 -0.058 0.000 0.822 113 A HN 0.506 nan 8.150 nan 0.000 0.443 114 A N -0.698 122.097 122.820 -0.042 0.000 1.972 114 A HA -0.040 4.281 4.320 0.001 0.000 0.219 114 A C 2.416 179.983 177.584 -0.028 0.000 1.169 114 A CA 2.055 54.084 52.037 -0.014 0.000 0.635 114 A CB -0.676 18.333 19.000 0.014 0.000 0.810 114 A HN 0.456 nan 8.150 nan 0.000 0.446 115 S N -0.561 115.100 115.700 -0.065 0.000 2.357 115 S HA -0.081 4.390 4.470 0.001 0.000 0.221 115 S C 1.808 176.355 174.600 -0.088 0.000 1.031 115 S CA 1.299 59.441 58.200 -0.096 0.000 0.982 115 S CB -0.336 62.769 63.200 -0.158 0.000 0.853 115 S HN 0.328 nan 8.310 nan 0.000 0.458 116 V N 1.708 121.569 119.914 -0.087 0.000 2.626 116 V HA -0.047 4.073 4.120 0.001 0.000 0.252 116 V C 2.356 178.418 176.094 -0.053 0.000 1.067 116 V CA 1.626 63.878 62.300 -0.081 0.000 1.081 116 V CB -1.179 30.596 31.823 -0.080 0.000 0.686 116 V HN 0.587 nan 8.190 nan 0.000 0.468 117 G N -0.339 108.436 108.800 -0.042 0.000 2.848 117 G HA2 0.012 3.973 3.960 0.001 0.000 0.208 117 G HA3 0.012 3.973 3.960 0.001 0.000 0.208 117 G C 0.614 175.502 174.900 -0.021 0.000 1.152 117 G CA 0.049 45.134 45.100 -0.026 0.000 0.789 117 G HN 0.374 nan 8.290 nan 0.000 0.531 118 V N 1.255 121.151 119.914 -0.030 0.000 2.470 118 V HA 0.107 4.228 4.120 0.001 0.000 0.276 118 V C 0.069 176.136 176.094 -0.046 0.000 1.040 118 V CA 0.018 62.299 62.300 -0.032 0.000 1.008 118 V CB 1.042 32.839 31.823 -0.043 0.000 0.990 118 V HN 0.350 nan 8.190 nan 0.000 0.477 119 Q N 3.986 123.760 119.800 -0.042 0.000 2.360 119 Q HA 0.571 4.912 4.340 0.001 0.000 0.254 119 Q C 0.748 176.699 176.000 -0.082 0.000 0.975 119 Q CA 0.505 56.279 55.803 -0.050 0.000 0.912 119 Q CB 1.497 30.215 28.738 -0.033 0.000 1.212 119 Q HN 1.089 nan 8.270 nan 0.000 0.452 120 G N 1.877 110.610 108.800 -0.112 0.000 2.482 120 G HA2 -0.201 3.760 3.960 0.001 0.000 0.214 120 G HA3 -0.201 3.760 3.960 0.001 0.000 0.214 120 G C -0.628 174.092 174.900 -0.300 0.000 1.271 120 G CA -0.736 44.254 45.100 -0.183 0.000 0.944 120 G HN 0.503 nan 8.290 nan 0.000 0.568 121 S N 0.369 115.776 115.700 -0.489 0.000 2.585 121 S HA 0.819 5.289 4.470 0.001 0.000 0.277 121 S C 0.708 174.968 174.600 -0.567 0.000 1.241 121 S CA 0.838 58.478 58.200 -0.933 0.000 1.041 121 S CB 1.158 63.222 63.200 -1.892 0.000 0.987 121 S HN 2.216 nan 8.310 nan 0.000 0.512 122 G N 0.637 109.159 108.800 -0.463 0.000 2.325 122 G HA2 0.460 4.420 3.960 0.001 0.000 0.295 122 G HA3 0.460 4.420 3.960 0.001 0.000 0.295 122 G C -2.621 172.338 174.900 0.100 0.000 1.274 122 G CA -0.864 44.285 45.100 0.081 0.000 0.857 122 G HN 0.550 nan 8.290 nan 0.000 0.499 123 W N -0.775 120.551 121.300 0.044 0.000 3.033 123 W HA 0.666 5.327 4.660 0.002 0.000 0.336 123 W C 0.236 176.644 176.519 -0.186 0.000 1.173 123 W CA -0.209 57.050 57.345 -0.143 0.000 1.185 123 W CB 2.437 31.794 29.460 -0.171 0.000 1.425 123 W HN 0.929 nan 8.180 nan 0.000 0.536 124 G N 0.880 109.592 108.800 -0.147 0.000 2.415 124 G HA2 0.646 4.607 3.960 0.001 0.000 0.327 124 G HA3 0.646 4.607 3.960 0.001 0.000 0.327 124 G C -2.120 172.621 174.900 -0.265 0.000 1.182 124 G CA -0.496 44.539 45.100 -0.108 0.000 0.924 124 G HN 0.422 nan 8.290 nan 0.000 0.470 125 W N 0.925 122.293 121.300 0.114 0.000 2.950 125 W HA 0.564 5.225 4.660 0.002 0.000 0.340 125 W C -0.776 175.842 176.519 0.165 0.000 1.139 125 W CA -0.939 56.481 57.345 0.127 0.000 1.188 125 W CB 2.492 32.013 29.460 0.101 0.000 1.426 125 W HN 0.447 nan 8.180 nan 0.000 0.531 126 L N 2.924 124.456 121.223 0.515 0.000 2.298 126 L HA 0.928 5.269 4.340 0.001 0.000 0.284 126 L C -0.178 176.980 176.870 0.480 0.000 1.013 126 L CA -0.054 55.082 54.840 0.494 0.000 0.824 126 L CB 0.586 42.977 42.059 0.555 0.000 1.221 126 L HN 0.466 nan 8.230 nan 0.000 0.418 127 G N 3.122 112.172 108.800 0.416 0.000 3.042 127 G HA2 0.554 4.515 3.960 0.001 0.000 0.278 127 G HA3 0.554 4.515 3.960 0.001 0.000 0.278 127 G C -1.895 173.243 174.900 0.397 0.000 1.371 127 G CA -0.560 44.743 45.100 0.338 0.000 1.009 127 G HN 0.446 nan 8.290 nan 0.000 0.523 128 F N 1.127 121.181 119.950 0.172 0.000 2.493 128 F HA 0.492 5.020 4.527 0.001 0.000 0.329 128 F C -0.288 175.570 175.800 0.097 0.000 1.126 128 F CA -1.355 56.746 58.000 0.168 0.000 0.937 128 F CB 1.992 41.075 39.000 0.140 0.000 1.146 128 F HN 0.333 nan 8.300 nan 0.000 0.442 129 N N 6.241 124.653 118.700 -0.479 0.000 2.437 129 N HA 0.129 4.870 4.740 0.001 0.000 0.243 129 N C 0.590 175.709 175.510 -0.651 0.000 1.041 129 N CA 0.049 52.867 53.050 -0.386 0.000 0.940 129 N CB 0.964 39.289 38.487 -0.269 0.000 1.133 129 N HN 0.779 nan 8.380 nan 0.000 0.506 130 K N 2.284 122.513 120.400 -0.284 0.000 2.148 130 K HA -0.158 4.163 4.320 0.001 0.000 0.204 130 K C 1.249 177.758 176.600 -0.153 0.000 1.050 130 K CA 0.984 57.205 56.287 -0.110 0.000 0.942 130 K CB 0.296 32.840 32.500 0.072 0.000 0.724 130 K HN 0.631 nan 8.250 nan 0.000 0.446 131 E N 0.828 120.927 120.200 -0.169 0.000 2.072 131 E HA -0.147 4.204 4.350 0.001 0.000 0.191 131 E C 1.922 178.392 176.600 -0.216 0.000 0.985 131 E CA 0.864 57.176 56.400 -0.147 0.000 0.801 131 E CB 0.305 29.936 29.700 -0.115 0.000 0.750 131 E HN 0.075 nan 8.360 nan 0.000 0.452 132 R N -0.761 119.519 120.500 -0.366 0.000 2.246 132 R HA 0.069 4.410 4.340 0.001 0.000 0.199 132 R C 1.157 177.105 176.300 -0.587 0.000 0.984 132 R CA 0.836 56.616 56.100 -0.533 0.000 1.015 132 R CB 0.100 29.873 30.300 -0.877 0.000 0.930 132 R HN 0.338 nan 8.270 nan 0.000 0.475 133 G N 2.535 111.006 108.800 -0.548 0.000 2.225 133 G HA2 -0.274 3.687 3.960 0.001 0.000 0.264 133 G HA3 -0.274 3.687 3.960 0.001 0.000 0.264 133 G C -0.345 174.383 174.900 -0.287 0.000 1.060 133 G CA 1.038 45.931 45.100 -0.346 0.000 0.833 133 G HN 0.671 nan 8.290 nan 0.000 0.498 134 H N -3.000 115.760 119.070 -0.517 0.000 2.948 134 H HA 0.727 5.284 4.556 0.001 0.000 0.315 134 H C -0.150 175.029 175.328 -0.248 0.000 1.360 134 H CA -1.597 54.321 56.048 -0.216 0.000 1.125 134 H CB 0.192 29.880 29.762 -0.123 0.000 1.844 134 H HN 0.201 nan 8.280 nan 0.000 0.529 135 L N 0.440 121.810 121.223 0.245 0.000 2.464 135 L HA 0.393 4.733 4.340 0.001 0.000 0.264 135 L C 0.135 177.125 176.870 0.200 0.000 1.199 135 L CA -0.050 54.966 54.840 0.293 0.000 0.818 135 L CB 0.582 42.855 42.059 0.355 0.000 1.102 135 L HN 0.677 nan 8.230 nan 0.000 0.473 136 Q N 1.708 121.719 119.800 0.351 0.000 2.327 136 Q HA 0.464 4.804 4.340 0.001 0.000 0.265 136 Q C -1.607 174.629 176.000 0.394 0.000 0.993 136 Q CA -0.487 55.506 55.803 0.317 0.000 0.885 136 Q CB 2.237 31.100 28.738 0.209 0.000 1.379 136 Q HN 0.525 nan 8.270 nan 0.000 0.408 137 I N 2.575 123.387 120.570 0.403 0.000 2.353 137 I HA 0.759 4.930 4.170 0.001 0.000 0.293 137 I C -0.226 176.036 176.117 0.242 0.000 0.992 137 I CA -0.420 61.073 61.300 0.321 0.000 1.268 137 I CB 1.577 39.725 38.000 0.246 0.000 1.387 137 I HN 0.704 nan 8.210 nan 0.000 0.478 138 A N 4.870 127.844 122.820 0.256 0.000 2.556 138 A HA 0.926 5.246 4.320 0.001 0.000 0.294 138 A C -1.258 176.485 177.584 0.265 0.000 1.091 138 A CA -0.598 51.571 52.037 0.221 0.000 0.704 138 A CB 1.775 20.889 19.000 0.190 0.000 1.300 138 A HN 0.751 nan 8.150 nan 0.000 0.406 139 A N -0.142 122.805 122.820 0.211 0.000 2.355 139 A HA 0.702 5.023 4.320 0.001 0.000 0.324 139 A C -0.631 177.097 177.584 0.241 0.000 1.117 139 A CA -0.428 51.742 52.037 0.221 0.000 0.785 139 A CB 0.828 19.904 19.000 0.127 0.000 1.254 139 A HN 1.295 nan 8.150 nan 0.000 0.453 140 C N 2.922 122.411 119.300 0.315 0.000 2.498 140 C HA 0.746 5.206 4.460 0.001 0.000 0.316 140 C C -2.495 172.662 174.990 0.278 0.000 1.209 140 C CA -0.959 58.228 59.018 0.282 0.000 1.518 140 C CB 1.860 29.799 27.740 0.331 0.000 2.147 140 C HN 0.753 nan 8.230 nan 0.000 0.483 141 P HA 0.214 nan 4.420 nan 0.000 0.282 141 P C -0.011 177.461 177.300 0.287 0.000 1.249 141 P CA 0.481 63.685 63.100 0.174 0.000 0.806 141 P CB 0.718 32.483 31.700 0.108 0.000 0.984 142 N N 1.696 120.556 118.700 0.267 0.000 1.194 142 N HA -0.239 4.502 4.740 0.001 0.000 0.131 142 N C 0.820 176.899 175.510 0.948 0.000 0.688 142 N CA 1.215 54.615 53.050 0.582 0.000 0.927 142 N CB -1.364 37.444 38.487 0.535 0.000 1.224 142 N HN 0.584 nan 8.380 nan 0.000 0.529 143 Q N 1.559 121.796 119.800 0.728 0.000 2.198 143 Q HA 0.212 4.553 4.340 0.001 0.000 0.209 143 Q C -0.890 175.193 176.000 0.137 0.000 0.848 143 Q CA 0.028 56.038 55.803 0.344 0.000 0.974 143 Q CB -0.128 28.572 28.738 -0.063 0.000 1.115 143 Q HN 0.424 nan 8.270 nan 0.000 0.494 144 D N 3.948 124.472 120.400 0.206 0.000 2.472 144 D HA 0.016 4.657 4.640 0.001 0.000 0.248 144 D C -2.114 174.172 176.300 -0.024 0.000 1.174 144 D CA -0.659 53.395 54.000 0.090 0.000 0.883 144 D CB 0.655 41.523 40.800 0.113 0.000 1.149 144 D HN 0.107 nan 8.370 nan 0.000 0.488 145 P HA 0.006 nan 4.420 nan 0.000 0.278 145 P C 0.807 177.919 177.300 -0.313 0.000 1.238 145 P CA -0.661 62.275 63.100 -0.273 0.000 0.794 145 P CB 1.282 32.818 31.700 -0.273 0.000 0.955 146 L N 3.169 124.045 121.223 -0.578 0.000 1.971 146 L HA -0.226 4.115 4.340 0.001 0.000 0.215 146 L C 2.778 179.438 176.870 -0.350 0.000 1.072 146 L CA 2.187 56.673 54.840 -0.589 0.000 0.758 146 L CB -1.290 40.090 42.059 -1.131 0.000 0.889 146 L HN 0.474 nan 8.230 nan 0.000 0.433 147 Q N -1.216 118.376 119.800 -0.347 0.000 2.079 147 Q HA -0.141 4.200 4.340 0.001 0.000 0.200 147 Q C 2.019 177.930 176.000 -0.149 0.000 0.974 147 Q CA 1.602 57.280 55.803 -0.208 0.000 0.840 147 Q CB -0.501 28.124 28.738 -0.188 0.000 0.898 147 Q HN 0.644 nan 8.270 nan 0.000 0.430 148 G N -0.520 108.186 108.800 -0.156 0.000 2.448 148 G HA2 -0.253 3.708 3.960 0.001 0.000 0.219 148 G HA3 -0.253 3.708 3.960 0.001 0.000 0.219 148 G C 1.378 176.231 174.900 -0.079 0.000 1.127 148 G CA 1.429 46.465 45.100 -0.107 0.000 0.766 148 G HN 0.564 nan 8.290 nan 0.000 0.552 149 T N -3.518 110.984 114.554 -0.086 0.000 2.990 149 T HA 0.104 4.455 4.350 0.001 0.000 0.250 149 T C 1.970 176.645 174.700 -0.041 0.000 1.041 149 T CA 1.465 63.535 62.100 -0.049 0.000 1.010 149 T CB 0.306 69.157 68.868 -0.028 0.000 1.003 149 T HN 0.305 nan 8.240 nan 0.000 0.499 150 T N -3.052 111.464 114.554 -0.064 0.000 2.958 150 T HA 0.513 4.863 4.350 0.001 0.000 0.256 150 T C 1.958 176.631 174.700 -0.046 0.000 0.983 150 T CA 0.880 62.954 62.100 -0.043 0.000 0.924 150 T CB 0.030 68.875 68.868 -0.037 0.000 1.136 150 T HN 0.916 nan 8.240 nan 0.000 0.506 151 G N 1.728 110.489 108.800 -0.065 0.000 2.225 151 G HA2 -0.209 3.752 3.960 0.001 0.000 0.254 151 G HA3 -0.209 3.752 3.960 0.001 0.000 0.254 151 G C -0.013 174.856 174.900 -0.051 0.000 0.988 151 G CA 0.229 45.297 45.100 -0.055 0.000 0.625 151 G HN 0.665 nan 8.290 nan 0.000 0.527 152 L N 1.842 123.030 121.223 -0.057 0.000 2.426 152 L HA 0.378 4.719 4.340 0.001 0.000 0.271 152 L C 0.894 177.734 176.870 -0.049 0.000 1.169 152 L CA -0.871 53.951 54.840 -0.030 0.000 0.836 152 L CB 0.555 42.609 42.059 -0.008 0.000 1.112 152 L HN 0.003 nan 8.230 nan 0.000 0.465 153 I N 4.538 125.132 120.570 0.040 0.000 2.352 153 I HA 0.202 4.372 4.170 0.001 0.000 0.290 153 I C -1.902 174.229 176.117 0.023 0.000 1.036 153 I CA -2.411 58.907 61.300 0.030 0.000 1.336 153 I CB 0.625 38.703 38.000 0.130 0.000 1.407 153 I HN 0.302 nan 8.210 nan 0.000 0.497 154 P HA 0.217 nan 4.420 nan 0.000 0.276 154 P C 0.122 177.502 177.300 0.133 0.000 1.235 154 P CA -0.108 62.924 63.100 -0.113 0.000 0.772 154 P CB 1.764 33.139 31.700 -0.542 0.000 0.871 155 L N 2.184 123.588 121.223 0.302 0.000 2.586 155 L HA 0.316 4.656 4.340 0.001 0.000 0.204 155 L C 0.630 177.691 176.870 0.318 0.000 1.053 155 L CA 0.278 55.300 54.840 0.303 0.000 0.856 155 L CB 0.083 42.351 42.059 0.349 0.000 1.192 155 L HN 0.265 nan 8.230 nan 0.000 0.484 156 L N 0.486 121.947 121.223 0.398 0.000 2.476 156 L HA 0.771 5.112 4.340 0.001 0.000 0.269 156 L C -0.627 176.351 176.870 0.181 0.000 0.965 156 L CA -0.216 54.768 54.840 0.241 0.000 0.845 156 L CB 1.685 43.835 42.059 0.151 0.000 1.259 156 L HN -0.043 nan 8.230 nan 0.000 0.403 157 G N 5.317 114.043 108.800 -0.122 0.000 2.448 157 G HA2 0.684 4.645 3.960 0.001 0.000 0.324 157 G HA3 0.684 4.645 3.960 0.001 0.000 0.324 157 G C -1.292 173.394 174.900 -0.358 0.000 1.203 157 G CA -0.467 44.104 45.100 -0.882 0.000 0.954 157 G HN 0.416 nan 8.290 nan 0.000 0.480 158 I N 2.141 122.420 120.570 -0.485 0.000 2.448 158 I HA 0.194 4.365 4.170 0.001 0.000 0.281 158 I C -0.786 174.939 176.117 -0.653 0.000 1.027 158 I CA -1.138 59.918 61.300 -0.407 0.000 1.111 158 I CB 1.320 39.080 38.000 -0.401 0.000 1.236 158 I HN 0.386 nan 8.210 nan 0.000 0.452 159 D N 6.056 125.724 120.400 -1.220 0.000 2.346 159 D HA 0.114 4.755 4.640 0.001 0.000 0.260 159 D C 0.884 176.778 176.300 -0.677 0.000 1.252 159 D CA 0.109 53.065 54.000 -1.739 0.000 0.895 159 D CB 1.163 40.660 40.800 -2.172 0.000 1.097 159 D HN 0.386 nan 8.370 nan 0.000 0.489 160 V N 1.711 121.322 119.914 -0.505 0.000 3.177 160 V HA 0.358 4.479 4.120 0.001 0.000 0.342 160 V C 0.324 176.377 176.094 -0.068 0.000 1.379 160 V CA -1.051 61.179 62.300 -0.117 0.000 1.191 160 V CB -1.170 30.596 31.823 -0.094 0.000 1.167 160 V HN 0.269 nan 8.190 nan 0.000 0.471 161 W N 1.532 122.507 121.300 -0.541 0.000 2.158 161 W HA 0.326 4.987 4.660 0.001 0.000 0.339 161 W C 1.568 177.679 176.519 -0.680 0.000 1.294 161 W CA 0.053 57.035 57.345 -0.604 0.000 1.231 161 W CB 0.498 29.350 29.460 -1.014 0.000 1.143 161 W HN 0.247 nan 8.180 nan 0.000 0.571 162 E N 0.421 120.357 120.200 -0.440 0.000 2.265 162 E HA -0.261 4.090 4.350 0.001 0.000 0.196 162 E C 1.817 178.007 176.600 -0.682 0.000 0.996 162 E CA 1.360 57.292 56.400 -0.780 0.000 0.832 162 E CB -0.207 29.213 29.700 -0.465 0.000 0.756 162 E HN 0.630 nan 8.360 nan 0.000 0.491 163 H N -1.051 117.808 119.070 -0.351 0.000 2.546 163 H HA 0.238 4.795 4.556 0.001 0.000 0.277 163 H C 1.679 176.717 175.328 -0.482 0.000 1.004 163 H CA 0.655 56.480 56.048 -0.373 0.000 1.231 163 H CB 0.124 29.588 29.762 -0.498 0.000 1.382 163 H HN 0.092 nan 8.280 nan 0.000 0.580 164 A N 0.774 123.279 122.820 -0.525 0.000 2.169 164 A HA -0.002 4.319 4.320 0.001 0.000 0.212 164 A C 1.319 178.726 177.584 -0.294 0.000 1.153 164 A CA 0.700 52.521 52.037 -0.360 0.000 0.756 164 A CB -0.526 18.274 19.000 -0.334 0.000 0.813 164 A HN 0.760 nan 8.150 nan 0.000 0.471 165 Y N -7.739 112.332 120.300 -0.381 0.000 2.532 165 Y HA 0.291 4.842 4.550 0.001 0.000 0.282 165 Y C 1.484 177.379 175.900 -0.009 0.000 1.013 165 Y CA -0.422 57.494 58.100 -0.307 0.000 1.159 165 Y CB -0.233 37.728 38.460 -0.832 0.000 1.393 165 Y HN -0.029 nan 8.280 nan 0.000 0.580 166 Y N 2.023 122.079 120.300 -0.406 0.000 2.151 166 Y HA -0.240 4.311 4.550 0.001 0.000 0.284 166 Y C 2.154 178.039 175.900 -0.025 0.000 1.166 166 Y CA 2.496 60.489 58.100 -0.177 0.000 1.163 166 Y CB -0.250 38.049 38.460 -0.269 0.000 0.974 166 Y HN 0.244 nan 8.280 nan 0.000 0.511 167 L N -0.398 120.878 121.223 0.088 0.000 2.129 167 L HA -0.299 4.042 4.340 0.001 0.000 0.212 167 L C 2.486 179.330 176.870 -0.044 0.000 1.087 167 L CA 2.038 56.904 54.840 0.043 0.000 0.757 167 L CB -0.416 41.674 42.059 0.052 0.000 0.896 167 L HN 0.370 nan 8.230 nan 0.000 0.434 168 Q N -1.252 118.512 119.800 -0.061 0.000 2.287 168 Q HA -0.079 4.261 4.340 0.001 0.000 0.201 168 Q C 1.500 177.273 176.000 -0.378 0.000 0.946 168 Q CA 0.655 56.313 55.803 -0.241 0.000 0.868 168 Q CB 0.187 28.735 28.738 -0.318 0.000 0.967 168 Q HN 0.465 nan 8.270 nan 0.000 0.516 169 Y N 0.454 120.752 120.300 -0.002 0.000 2.458 169 Y HA 0.232 4.783 4.550 0.001 0.000 0.256 169 Y C 0.353 176.173 175.900 -0.133 0.000 1.159 169 Y CA -0.335 57.759 58.100 -0.010 0.000 1.261 169 Y CB 0.559 39.065 38.460 0.077 0.000 1.119 169 Y HN 0.015 nan 8.280 nan 0.000 0.524 170 K N 0.380 120.602 120.400 -0.296 0.000 1.939 170 K HA -0.343 3.977 4.320 0.001 0.000 0.165 170 K C 1.133 177.379 176.600 -0.589 0.000 1.508 170 K CA 1.816 57.533 56.287 -0.950 0.000 0.525 170 K CB -1.342 30.854 32.500 -0.506 0.000 0.615 170 K HN 0.433 nan 8.250 nan 0.000 0.888 171 N N 0.920 119.471 118.700 -0.248 0.000 2.396 171 N HA -0.073 4.668 4.740 0.001 0.000 0.180 171 N C 0.227 175.819 175.510 0.137 0.000 1.028 171 N CA 1.309 54.448 53.050 0.148 0.000 0.893 171 N CB -0.094 38.480 38.487 0.145 0.000 0.967 171 N HN 0.195 nan 8.380 nan 0.000 0.440 172 V N 2.529 122.485 119.914 0.070 0.000 2.054 172 V HA 0.086 4.206 4.120 0.001 0.000 0.243 172 V C 1.932 177.986 176.094 -0.066 0.000 1.480 172 V CA -0.119 62.200 62.300 0.032 0.000 1.440 172 V CB -0.796 31.061 31.823 0.058 0.000 1.489 172 V HN 0.284 nan 8.190 nan 0.000 0.502 173 R N 3.817 124.209 120.500 -0.179 0.000 2.105 173 R HA -0.136 4.205 4.340 0.001 0.000 0.239 173 R C -0.529 175.577 176.300 -0.323 0.000 1.135 173 R CA 1.700 57.492 56.100 -0.513 0.000 0.967 173 R CB -0.747 29.279 30.300 -0.456 0.000 0.861 173 R HN 0.486 nan 8.270 nan 0.000 0.442 174 P HA -0.128 nan 4.420 nan 0.000 0.216 174 P C 0.278 177.482 177.300 -0.161 0.000 1.150 174 P CA 1.441 64.453 63.100 -0.147 0.000 0.843 174 P CB -0.031 31.618 31.700 -0.084 0.000 0.787 175 D N -2.242 118.070 120.400 -0.147 0.000 2.144 175 D HA -0.177 4.464 4.640 0.001 0.000 0.200 175 D C 1.805 177.835 176.300 -0.450 0.000 0.978 175 D CA 0.981 54.901 54.000 -0.133 0.000 0.833 175 D CB -0.909 39.943 40.800 0.086 0.000 0.961 175 D HN 0.291 nan 8.370 nan 0.000 0.470 176 Y N 0.655 120.412 120.300 -0.904 0.000 2.200 176 Y HA -0.159 4.391 4.550 0.001 0.000 0.290 176 Y C 2.005 177.573 175.900 -0.554 0.000 1.137 176 Y CA 0.967 58.381 58.100 -1.144 0.000 1.163 176 Y CB -0.083 37.811 38.460 -0.943 0.000 0.988 176 Y HN -0.114 nan 8.280 nan 0.000 0.518 177 L N 1.487 122.333 121.223 -0.630 0.000 2.046 177 L HA -0.226 4.115 4.340 0.001 0.000 0.208 177 L C 2.445 179.155 176.870 -0.268 0.000 1.077 177 L CA 2.075 56.569 54.840 -0.577 0.000 0.747 177 L CB -1.161 40.710 42.059 -0.313 0.000 0.896 177 L HN 0.386 nan 8.230 nan 0.000 0.432 178 K N -0.333 119.996 120.400 -0.119 0.000 2.057 178 K HA -0.177 4.144 4.320 0.001 0.000 0.207 178 K C 1.977 178.624 176.600 0.078 0.000 1.049 178 K CA 1.507 57.833 56.287 0.065 0.000 0.931 178 K CB 0.111 32.618 32.500 0.012 0.000 0.714 178 K HN 0.271 nan 8.250 nan 0.000 0.440 179 A N 1.402 124.189 122.820 -0.056 0.000 1.929 179 A HA -0.099 4.222 4.320 0.001 0.000 0.216 179 A C 2.079 179.604 177.584 -0.098 0.000 1.176 179 A CA 1.060 53.115 52.037 0.029 0.000 0.628 179 A CB -0.486 18.618 19.000 0.174 0.000 0.816 179 A HN 0.462 nan 8.150 nan 0.000 0.444 180 I N -1.515 118.871 120.570 -0.308 0.000 2.423 180 I HA -0.277 3.893 4.170 0.001 0.000 0.254 180 I C 1.977 177.871 176.117 -0.371 0.000 1.151 180 I CA 1.171 62.232 61.300 -0.398 0.000 1.421 180 I CB -0.111 37.482 38.000 -0.678 0.000 1.079 180 I HN 0.613 nan 8.210 nan 0.000 0.431 181 W N 0.922 122.112 121.300 -0.183 0.000 2.421 181 W HA -0.169 4.492 4.660 0.001 0.000 0.270 181 W C 2.178 178.654 176.519 -0.071 0.000 1.233 181 W CA 0.527 57.828 57.345 -0.074 0.000 1.226 181 W CB -0.641 28.813 29.460 -0.010 0.000 1.121 181 W HN 0.167 nan 8.180 nan 0.000 0.579 182 N N 0.170 118.846 118.700 -0.040 0.000 2.512 182 N HA -0.080 4.660 4.740 0.001 0.000 0.183 182 N C 1.269 176.639 175.510 -0.233 0.000 1.073 182 N CA 1.636 54.552 53.050 -0.223 0.000 0.911 182 N CB -0.003 38.038 38.487 -0.744 0.000 0.964 182 N HN 0.251 nan 8.380 nan 0.000 0.447 183 V N -2.329 117.460 119.914 -0.208 0.000 3.253 183 V HA 0.321 4.441 4.120 0.001 0.000 0.320 183 V C 0.408 176.385 176.094 -0.195 0.000 1.442 183 V CA -0.497 61.702 62.300 -0.169 0.000 1.097 183 V CB 0.055 31.785 31.823 -0.155 0.000 1.008 183 V HN -0.156 nan 8.190 nan 0.000 0.463 184 I N 3.026 123.467 120.570 -0.215 0.000 2.618 184 I HA 0.195 4.366 4.170 0.001 0.000 0.284 184 I C 0.534 176.413 176.117 -0.397 0.000 1.146 184 I CA 0.619 61.674 61.300 -0.409 0.000 1.425 184 I CB 0.272 37.893 38.000 -0.633 0.000 1.383 184 I HN 0.282 nan 8.210 nan 0.000 0.562 185 N N 6.276 124.766 118.700 -0.349 0.000 2.868 185 N HA 0.055 4.795 4.740 0.001 0.000 0.252 185 N C 0.633 176.048 175.510 -0.158 0.000 1.130 185 N CA -0.260 52.691 53.050 -0.165 0.000 1.026 185 N CB 0.028 38.478 38.487 -0.060 0.000 1.335 185 N HN 0.452 nan 8.380 nan 0.000 0.516 186 W N 1.078 122.426 121.300 0.081 0.000 2.468 186 W HA -0.058 4.602 4.660 0.001 0.000 0.262 186 W C 1.990 178.547 176.519 0.063 0.000 1.241 186 W CA 0.100 57.494 57.345 0.083 0.000 1.232 186 W CB 0.296 29.795 29.460 0.064 0.000 1.124 186 W HN 0.571 nan 8.180 nan 0.000 0.597 187 E N 0.722 121.056 120.200 0.224 0.000 2.072 187 E HA -0.246 4.104 4.350 0.001 0.000 0.190 187 E C 2.157 178.837 176.600 0.133 0.000 0.982 187 E CA 1.183 57.678 56.400 0.157 0.000 0.803 187 E CB -0.428 29.338 29.700 0.111 0.000 0.755 187 E HN 0.229 nan 8.360 nan 0.000 0.453 188 N N 0.346 119.108 118.700 0.104 0.000 2.171 188 N HA -0.128 4.612 4.740 0.001 0.000 0.184 188 N C 1.942 177.521 175.510 0.116 0.000 1.021 188 N CA 1.303 54.407 53.050 0.089 0.000 0.854 188 N CB 0.096 38.620 38.487 0.062 0.000 0.994 188 N HN 0.071 nan 8.380 nan 0.000 0.426 189 V N 1.100 121.092 119.914 0.130 0.000 2.343 189 V HA -0.172 3.948 4.120 0.001 0.000 0.247 189 V C 2.396 178.649 176.094 0.265 0.000 1.051 189 V CA 1.949 64.366 62.300 0.195 0.000 1.036 189 V CB -1.027 30.922 31.823 0.210 0.000 0.654 189 V HN 0.387 nan 8.190 nan 0.000 0.451 190 T N -0.521 114.198 114.554 0.275 0.000 2.746 190 T HA -0.216 4.135 4.350 0.001 0.000 0.267 190 T C 1.830 176.662 174.700 0.220 0.000 1.039 190 T CA 1.703 63.951 62.100 0.247 0.000 1.142 190 T CB -0.240 68.743 68.868 0.191 0.000 0.866 190 T HN 0.576 nan 8.240 nan 0.000 0.444 191 E N 0.712 121.005 120.200 0.156 0.000 2.058 191 E HA -0.143 4.208 4.350 0.001 0.000 0.194 191 E C 2.588 179.238 176.600 0.083 0.000 0.997 191 E CA 0.997 57.459 56.400 0.102 0.000 0.801 191 E CB -0.078 29.670 29.700 0.080 0.000 0.746 191 E HN 0.395 nan 8.360 nan 0.000 0.450 192 R N -0.348 120.217 120.500 0.108 0.000 2.081 192 R HA -0.168 4.172 4.340 0.001 0.000 0.235 192 R C 2.362 178.693 176.300 0.052 0.000 1.131 192 R CA 1.489 57.637 56.100 0.080 0.000 0.960 192 R CB -0.431 29.938 30.300 0.115 0.000 0.856 192 R HN 0.303 nan 8.270 nan 0.000 0.436 193 Y N 0.815 121.111 120.300 -0.007 0.000 2.224 193 Y HA -0.198 4.353 4.550 0.001 0.000 0.289 193 Y C 2.100 177.893 175.900 -0.178 0.000 1.146 193 Y CA 1.402 59.447 58.100 -0.092 0.000 1.182 193 Y CB 0.046 38.506 38.460 0.001 0.000 0.983 193 Y HN -0.084 nan 8.280 nan 0.000 0.524 194 M N 0.174 119.696 119.600 -0.131 0.000 2.229 194 M HA -0.073 4.408 4.480 0.001 0.000 0.264 194 M C 2.377 178.527 176.300 -0.250 0.000 1.063 194 M CA 1.357 56.525 55.300 -0.220 0.000 1.114 194 M CB -1.632 30.957 32.600 -0.017 0.000 1.387 194 M HN 0.500 nan 8.290 nan 0.000 0.420 195 A N -1.003 121.708 122.820 -0.181 0.000 2.067 195 A HA -0.128 4.193 4.320 0.001 0.000 0.219 195 A C 2.429 179.885 177.584 -0.213 0.000 1.158 195 A CA 1.264 53.213 52.037 -0.147 0.000 0.661 195 A CB -0.944 18.008 19.000 -0.081 0.000 0.801 195 A HN 0.554 nan 8.150 nan 0.000 0.452 196 C N -0.508 118.565 119.300 -0.378 0.000 2.475 196 C HA 0.040 4.500 4.460 0.001 0.000 0.279 196 C C 2.094 176.817 174.990 -0.445 0.000 1.322 196 C CA 0.807 59.544 59.018 -0.468 0.000 1.734 196 C CB -0.803 26.362 27.740 -0.959 0.000 2.005 196 C HN 0.566 nan 8.230 nan 0.000 0.495 197 K N 0.995 121.075 120.400 -0.533 0.000 2.591 197 K HA 0.055 4.375 4.320 0.001 0.000 0.197 197 K C 0.507 177.001 176.600 -0.177 0.000 1.026 197 K CA 0.377 56.460 56.287 -0.340 0.000 1.127 197 K CB 0.047 32.312 32.500 -0.392 0.000 0.871 197 K HN 0.584 nan 8.250 nan 0.000 0.507 198 K N 0.000 120.308 120.400 -0.153 0.000 2.780 198 K HA 0.000 4.321 4.320 0.001 0.000 0.191 198 K CA 0.000 56.233 56.287 -0.091 0.000 0.838 198 K CB 0.000 32.452 32.500 -0.081 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543