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 1isb_1_A DATA FIRST_RESID 1 DATA SEQUENCE SFELPALPYA KDALAPHISA ETIEYHYGKH HQTYVTNLNN LIKGTAFEGK DATA SEQUENCE SLEEIIRSSE GGVFNNAAQV WNHTFYWNCL APNAGGEPTG KVAEAIAASF DATA SEQUENCE GSFADFKAQF TDAAIKNFGS GWTWLVKNSD GKLAIVSTSN AGTPLTTDAT DATA SEQUENCE PLLTVDVWEH AYYIDYRNAR PGYLEHFWAL VNWEFVAKNL AA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.403 174.600 -0.328 0.000 1.055 1 S CA 0.000 58.102 58.200 -0.163 0.000 1.107 1 S CB 0.000 63.146 63.200 -0.091 0.000 0.593 2 F N 2.929 122.900 119.950 0.035 0.000 2.492 2 F HA 0.597 5.124 4.527 0.000 0.000 0.327 2 F C 0.474 176.284 175.800 0.017 0.000 1.079 2 F CA -0.605 57.418 58.000 0.038 0.000 0.967 2 F CB 1.372 40.405 39.000 0.054 0.000 1.169 2 F HN 0.522 nan 8.300 nan 0.000 0.472 3 E N 2.924 123.240 120.200 0.194 0.000 2.202 3 E HA 0.273 4.623 4.350 0.000 0.000 0.272 3 E C -1.412 175.223 176.600 0.059 0.000 0.951 3 E CA -0.956 55.496 56.400 0.087 0.000 0.813 3 E CB 1.995 31.727 29.700 0.052 0.000 1.151 3 E HN 0.619 nan 8.360 nan 0.000 0.398 4 L N 5.657 126.861 121.223 -0.032 0.000 2.500 4 L HA 0.242 4.582 4.340 0.000 0.000 0.272 4 L C -2.361 174.483 176.870 -0.043 0.000 1.149 4 L CA -1.098 53.660 54.840 -0.136 0.000 0.897 4 L CB 0.183 42.069 42.059 -0.287 0.000 1.178 4 L HN 0.383 nan 8.230 nan 0.000 0.473 5 P HA 0.211 nan 4.420 nan 0.000 0.271 5 P C -0.844 176.504 177.300 0.081 0.000 1.216 5 P CA -0.295 62.841 63.100 0.060 0.000 0.771 5 P CB 0.673 32.428 31.700 0.091 0.000 0.864 6 A N 3.482 126.312 122.820 0.016 0.000 2.520 6 A HA 0.118 4.438 4.320 0.000 0.000 0.235 6 A C 0.100 177.549 177.584 -0.224 0.000 1.065 6 A CA -0.100 51.903 52.037 -0.056 0.000 0.764 6 A CB -0.422 18.529 19.000 -0.082 0.000 1.002 6 A HN 0.561 nan 8.150 nan 0.000 0.502 7 L N 3.806 124.727 121.223 -0.503 0.000 2.453 7 L HA 0.278 4.619 4.340 0.000 0.000 0.272 7 L C -1.063 175.401 176.870 -0.677 0.000 1.182 7 L CA -1.037 53.303 54.840 -0.833 0.000 0.858 7 L CB 0.487 41.835 42.059 -1.185 0.000 1.120 7 L HN 0.573 nan 8.230 nan 0.000 0.474 8 P HA 0.049 nan 4.420 nan 0.000 0.255 8 P C -1.472 175.596 177.300 -0.386 0.000 1.301 8 P CA 0.465 63.263 63.100 -0.504 0.000 0.817 8 P CB -0.128 31.359 31.700 -0.356 0.000 1.259 9 Y N -3.225 116.972 120.300 -0.171 0.000 2.689 9 Y HA 0.703 5.253 4.550 0.000 0.000 0.333 9 Y C -0.427 175.373 175.900 -0.166 0.000 1.208 9 Y CA -2.588 55.428 58.100 -0.139 0.000 1.055 9 Y CB 0.004 38.393 38.460 -0.118 0.000 1.304 9 Y HN -0.100 nan 8.280 nan 0.000 0.455 10 A N 1.266 124.148 122.820 0.103 0.000 2.406 10 A HA 0.333 4.653 4.320 0.000 0.000 0.243 10 A C 1.023 178.638 177.584 0.051 0.000 1.082 10 A CA -0.238 51.812 52.037 0.021 0.000 0.786 10 A CB 0.309 19.317 19.000 0.013 0.000 1.029 10 A HN 0.872 nan 8.150 nan 0.000 0.495 11 K N 0.363 120.748 120.400 -0.025 0.000 2.160 11 K HA -0.165 4.155 4.320 0.000 0.000 0.206 11 K C 0.866 177.477 176.600 0.018 0.000 1.047 11 K CA 2.129 58.399 56.287 -0.028 0.000 0.930 11 K CB 0.007 32.487 32.500 -0.033 0.000 0.720 11 K HN 0.857 nan 8.250 nan 0.000 0.450 12 D N -1.635 118.776 120.400 0.017 0.000 2.368 12 D HA 0.095 4.735 4.640 0.000 0.000 0.218 12 D C 0.992 177.293 176.300 0.002 0.000 1.112 12 D CA 0.263 54.273 54.000 0.016 0.000 0.834 12 D CB 0.113 40.918 40.800 0.009 0.000 0.953 12 D HN 0.070 nan 8.370 nan 0.000 0.505 13 A N 0.366 123.179 122.820 -0.011 0.000 2.119 13 A HA 0.111 4.431 4.320 0.000 0.000 0.217 13 A C 1.984 179.497 177.584 -0.117 0.000 1.153 13 A CA 0.387 52.385 52.037 -0.066 0.000 0.692 13 A CB -0.437 18.513 19.000 -0.084 0.000 0.799 13 A HN 0.329 nan 8.150 nan 0.000 0.458 14 L N -0.785 120.380 121.223 -0.097 0.000 2.607 14 L HA 0.252 4.592 4.340 0.000 0.000 0.228 14 L C 1.219 178.139 176.870 0.083 0.000 1.123 14 L CA -0.134 54.684 54.840 -0.037 0.000 0.890 14 L CB -0.381 41.654 42.059 -0.039 0.000 1.103 14 L HN 0.328 nan 8.230 nan 0.000 0.468 15 A N 1.765 124.607 122.820 0.036 0.000 2.462 15 A HA 0.253 4.573 4.320 0.000 0.000 0.243 15 A C -1.106 176.441 177.584 -0.061 0.000 1.076 15 A CA -0.693 51.348 52.037 0.006 0.000 0.773 15 A CB -0.200 18.799 19.000 -0.002 0.000 1.010 15 A HN 0.081 nan 8.150 nan 0.000 0.493 16 P HA -0.008 nan 4.420 nan 0.000 0.255 16 P C 0.549 177.773 177.300 -0.127 0.000 1.248 16 P CA 0.623 63.626 63.100 -0.162 0.000 0.807 16 P CB 0.091 31.690 31.700 -0.168 0.000 1.150 17 H N 0.433 119.603 119.070 0.166 0.000 2.357 17 H HA 0.147 4.704 4.556 0.000 0.000 0.301 17 H C 1.014 176.511 175.328 0.283 0.000 1.082 17 H CA 0.922 57.134 56.048 0.274 0.000 1.342 17 H CB 0.262 30.196 29.762 0.286 0.000 1.389 17 H HN 0.219 nan 8.280 nan 0.000 0.511 18 I N 1.578 122.344 120.570 0.327 0.000 2.478 18 I HA 0.066 4.236 4.170 0.000 0.000 0.287 18 I C 0.128 176.367 176.117 0.202 0.000 1.042 18 I CA -0.642 60.859 61.300 0.334 0.000 1.067 18 I CB 2.044 40.289 38.000 0.409 0.000 1.233 18 I HN 0.056 nan 8.210 nan 0.000 0.431 19 S N 4.488 120.279 115.700 0.152 0.000 2.600 19 S HA 0.339 4.809 4.470 0.000 0.000 0.265 19 S C 1.283 175.958 174.600 0.124 0.000 1.325 19 S CA 0.045 58.303 58.200 0.096 0.000 1.002 19 S CB 1.664 64.895 63.200 0.051 0.000 0.921 19 S HN 0.738 nan 8.310 nan 0.000 0.554 20 A N 0.677 123.548 122.820 0.085 0.000 1.933 20 A HA -0.103 4.217 4.320 0.000 0.000 0.218 20 A C 2.145 179.797 177.584 0.114 0.000 1.175 20 A CA 1.700 53.786 52.037 0.081 0.000 0.628 20 A CB -1.120 17.908 19.000 0.046 0.000 0.814 20 A HN 1.013 nan 8.150 nan 0.000 0.444 21 E N -0.795 119.484 120.200 0.132 0.000 2.077 21 E HA -0.155 4.196 4.350 0.000 0.000 0.193 21 E C 1.943 178.731 176.600 0.312 0.000 0.989 21 E CA 1.596 58.119 56.400 0.205 0.000 0.800 21 E CB -0.133 29.676 29.700 0.182 0.000 0.746 21 E HN 0.545 nan 8.360 nan 0.000 0.452 22 T N 0.851 115.566 114.554 0.269 0.000 2.746 22 T HA -0.148 4.202 4.350 0.000 0.000 0.267 22 T C 1.747 176.703 174.700 0.426 0.000 1.039 22 T CA 1.122 63.429 62.100 0.345 0.000 1.142 22 T CB -0.141 68.923 68.868 0.327 0.000 0.866 22 T HN 0.094 nan 8.240 nan 0.000 0.444 23 I N 1.125 121.891 120.570 0.327 0.000 2.252 23 I HA -0.091 4.079 4.170 0.000 0.000 0.245 23 I C 2.501 178.748 176.117 0.216 0.000 1.102 23 I CA 1.152 62.602 61.300 0.251 0.000 1.385 23 I CB -0.485 37.554 38.000 0.065 0.000 1.064 23 I HN 0.306 nan 8.210 nan 0.000 0.414 24 E N -0.239 120.049 120.200 0.147 0.000 2.097 24 E HA -0.282 4.068 4.350 0.000 0.000 0.196 24 E C 2.239 178.814 176.600 -0.041 0.000 1.000 24 E CA 1.834 58.243 56.400 0.015 0.000 0.804 24 E CB -0.143 29.517 29.700 -0.067 0.000 0.740 24 E HN 0.540 nan 8.360 nan 0.000 0.454 25 Y N -0.880 119.519 120.300 0.165 0.000 2.231 25 Y HA -0.073 4.478 4.550 0.001 0.000 0.294 25 Y C 2.451 178.539 175.900 0.315 0.000 1.120 25 Y CA 1.661 59.863 58.100 0.170 0.000 1.141 25 Y CB -0.552 38.006 38.460 0.163 0.000 1.022 25 Y HN 0.225 nan 8.280 nan 0.000 0.523 26 H N -1.856 117.492 119.070 0.464 0.000 2.321 26 H HA -0.246 4.311 4.556 0.001 0.000 0.300 26 H C 1.945 177.588 175.328 0.526 0.000 1.087 26 H CA 1.661 57.990 56.048 0.469 0.000 1.319 26 H CB -0.072 30.075 29.762 0.641 0.000 1.379 26 H HN 0.376 nan 8.280 nan 0.000 0.501 27 Y N 0.119 120.655 120.300 0.392 0.000 2.201 27 Y HA 0.082 4.632 4.550 0.000 0.000 0.292 27 Y C 2.605 178.545 175.900 0.065 0.000 1.119 27 Y CA 1.380 59.583 58.100 0.171 0.000 1.127 27 Y CB -0.580 37.679 38.460 -0.335 0.000 1.019 27 Y HN 0.161 nan 8.280 nan 0.000 0.514 28 G N 0.019 108.804 108.800 -0.025 0.000 2.443 28 G HA2 -0.127 3.834 3.960 0.000 0.000 0.219 28 G HA3 -0.127 3.834 3.960 0.000 0.000 0.219 28 G C 1.553 176.339 174.900 -0.190 0.000 1.131 28 G CA 0.857 45.855 45.100 -0.169 0.000 0.775 28 G HN 0.341 nan 8.290 nan 0.000 0.547 29 K N -1.336 118.990 120.400 -0.122 0.000 2.353 29 K HA 0.166 4.486 4.320 0.000 0.000 0.206 29 K C 2.041 178.492 176.600 -0.248 0.000 1.191 29 K CA -0.149 56.020 56.287 -0.196 0.000 0.897 29 K CB -0.110 32.269 32.500 -0.202 0.000 1.283 29 K HN 0.180 nan 8.250 nan 0.000 0.477 30 H N 0.443 119.422 119.070 -0.152 0.000 2.299 30 H HA -0.088 4.468 4.556 0.000 0.000 0.302 30 H C 2.078 177.206 175.328 -0.332 0.000 1.078 30 H CA 1.587 57.434 56.048 -0.336 0.000 1.323 30 H CB -0.086 29.435 29.762 -0.401 0.000 1.381 30 H HN 0.365 nan 8.280 nan 0.000 0.498 31 H N 0.354 119.366 119.070 -0.096 0.000 2.357 31 H HA -0.147 4.409 4.556 0.000 0.000 0.301 31 H C 2.494 177.760 175.328 -0.104 0.000 1.082 31 H CA 1.030 57.051 56.048 -0.045 0.000 1.342 31 H CB 0.497 30.302 29.762 0.072 0.000 1.389 31 H HN 0.160 nan 8.280 nan 0.000 0.511 32 Q N 0.343 120.033 119.800 -0.183 0.000 2.096 32 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 32 Q C 2.220 178.132 176.000 -0.146 0.000 0.982 32 Q CA 2.436 58.105 55.803 -0.224 0.000 0.850 32 Q CB -0.517 28.061 28.738 -0.266 0.000 0.901 32 Q HN 0.354 nan 8.270 nan 0.000 0.422 33 T N -0.058 114.372 114.554 -0.207 0.000 2.788 33 T HA -0.143 4.207 4.350 0.000 0.000 0.268 33 T C 1.130 175.743 174.700 -0.145 0.000 1.044 33 T CA 1.440 63.408 62.100 -0.219 0.000 1.139 33 T CB -0.411 68.253 68.868 -0.340 0.000 0.867 33 T HN 0.343 nan 8.240 nan 0.000 0.454 34 Y N 0.926 121.217 120.300 -0.015 0.000 2.224 34 Y HA -0.059 4.491 4.550 0.000 0.000 0.289 34 Y C 2.534 178.442 175.900 0.013 0.000 1.146 34 Y CA -0.068 58.038 58.100 0.011 0.000 1.182 34 Y CB -1.072 37.410 38.460 0.036 0.000 0.983 34 Y HN 0.034 nan 8.280 nan 0.000 0.524 35 V N -0.912 119.094 119.914 0.152 0.000 2.307 35 V HA -0.275 3.845 4.120 0.000 0.000 0.245 35 V C 2.205 178.346 176.094 0.079 0.000 1.045 35 V CA 2.355 64.712 62.300 0.096 0.000 1.024 35 V CB -1.095 30.749 31.823 0.035 0.000 0.651 35 V HN 0.399 nan 8.190 nan 0.000 0.449 36 T N 0.156 114.729 114.554 0.033 0.000 2.746 36 T HA -0.203 4.148 4.350 0.000 0.000 0.267 36 T C 1.709 176.434 174.700 0.042 0.000 1.039 36 T CA 2.056 64.169 62.100 0.022 0.000 1.142 36 T CB -0.490 68.366 68.868 -0.020 0.000 0.866 36 T HN 0.596 nan 8.240 nan 0.000 0.444 37 N N 0.581 119.310 118.700 0.048 0.000 2.188 37 N HA -0.030 4.711 4.740 0.000 0.000 0.184 37 N C 1.757 177.313 175.510 0.075 0.000 1.018 37 N CA 0.553 53.640 53.050 0.061 0.000 0.858 37 N CB -0.176 38.359 38.487 0.080 0.000 0.989 37 N HN 0.132 nan 8.380 nan 0.000 0.426 38 L N 1.799 123.075 121.223 0.088 0.000 2.017 38 L HA -0.094 4.246 4.340 0.000 0.000 0.208 38 L C 1.568 178.512 176.870 0.124 0.000 1.073 38 L CA 1.699 56.586 54.840 0.078 0.000 0.745 38 L CB -0.690 41.397 42.059 0.046 0.000 0.894 38 L HN 0.107 nan 8.230 nan 0.000 0.432 39 N N 0.284 119.074 118.700 0.150 0.000 2.104 39 N HA -0.187 4.554 4.740 0.000 0.000 0.190 39 N C 1.601 177.171 175.510 0.100 0.000 1.024 39 N CA 1.449 54.589 53.050 0.149 0.000 0.853 39 N CB -0.609 37.950 38.487 0.120 0.000 1.008 39 N HN 0.444 nan 8.380 nan 0.000 0.424 40 N N 0.749 119.495 118.700 0.076 0.000 2.188 40 N HA -0.017 4.724 4.740 0.000 0.000 0.184 40 N C 1.822 177.372 175.510 0.067 0.000 1.018 40 N CA 0.448 53.534 53.050 0.061 0.000 0.858 40 N CB -0.261 38.253 38.487 0.045 0.000 0.989 40 N HN 0.291 nan 8.380 nan 0.000 0.426 41 L N 0.822 122.087 121.223 0.071 0.000 2.156 41 L HA 0.037 4.377 4.340 0.000 0.000 0.208 41 L C 1.986 178.913 176.870 0.095 0.000 1.095 41 L CA 0.659 55.541 54.840 0.069 0.000 0.770 41 L CB -0.269 41.816 42.059 0.044 0.000 0.914 41 L HN 0.187 nan 8.230 nan 0.000 0.439 42 I N -3.702 116.940 120.570 0.120 0.000 3.860 42 I HA 0.065 4.235 4.170 0.000 0.000 0.319 42 I C 0.788 177.000 176.117 0.158 0.000 1.279 42 I CA -0.176 61.234 61.300 0.182 0.000 1.220 42 I CB -0.119 38.020 38.000 0.231 0.000 1.027 42 I HN -0.071 nan 8.210 nan 0.000 0.428 43 K N 2.658 123.125 120.400 0.112 0.000 2.453 43 K HA 0.198 4.519 4.320 0.000 0.000 0.280 43 K C 1.184 177.830 176.600 0.077 0.000 1.045 43 K CA 1.174 57.509 56.287 0.080 0.000 1.059 43 K CB 0.195 32.731 32.500 0.060 0.000 0.901 43 K HN 0.556 nan 8.250 nan 0.000 0.475 44 G N 2.164 111.002 108.800 0.064 0.000 2.159 44 G HA2 -0.290 3.671 3.960 0.000 0.000 0.256 44 G HA3 -0.290 3.671 3.960 0.000 0.000 0.256 44 G C 0.209 175.147 174.900 0.063 0.000 0.977 44 G CA 0.644 45.776 45.100 0.053 0.000 0.652 44 G HN 0.722 nan 8.290 nan 0.000 0.531 45 T N -3.514 111.096 114.554 0.094 0.000 2.938 45 T HA 0.797 5.148 4.350 0.000 0.000 0.285 45 T C 1.527 176.251 174.700 0.040 0.000 1.028 45 T CA 0.360 62.519 62.100 0.098 0.000 1.005 45 T CB 1.747 70.753 68.868 0.230 0.000 1.157 45 T HN 1.329 nan 8.240 nan 0.000 0.550 46 A N -0.302 122.473 122.820 -0.076 0.000 2.172 46 A HA 0.185 4.506 4.320 0.000 0.000 0.216 46 A C 1.582 179.061 177.584 -0.173 0.000 1.154 46 A CA 0.619 52.559 52.037 -0.161 0.000 0.701 46 A CB -1.172 17.664 19.000 -0.274 0.000 0.789 46 A HN 0.746 nan 8.150 nan 0.000 0.465 47 F N 0.227 120.214 119.950 0.062 0.000 2.456 47 F HA 0.084 4.611 4.527 0.000 0.000 0.298 47 F C 1.221 177.081 175.800 0.100 0.000 1.104 47 F CA 0.523 58.575 58.000 0.087 0.000 1.435 47 F CB -0.165 38.896 39.000 0.102 0.000 1.078 47 F HN 0.265 nan 8.300 nan 0.000 0.546 48 E N -0.142 120.190 120.200 0.220 0.000 2.376 48 E HA 0.310 4.660 4.350 0.000 0.000 0.266 48 E C 1.184 177.827 176.600 0.071 0.000 1.009 48 E CA 0.765 57.246 56.400 0.134 0.000 0.902 48 E CB 0.281 30.032 29.700 0.085 0.000 0.972 48 E HN 0.401 nan 8.360 nan 0.000 0.439 49 G N 3.927 112.741 108.800 0.023 0.000 2.241 49 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 49 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 49 G C 0.124 175.059 174.900 0.058 0.000 0.998 49 G CA 0.309 45.413 45.100 0.006 0.000 0.621 49 G HN 0.523 nan 8.290 nan 0.000 0.519 50 K N 1.257 121.737 120.400 0.134 0.000 2.107 50 K HA 0.564 4.885 4.320 0.000 0.000 0.251 50 K C 1.124 177.878 176.600 0.256 0.000 1.012 50 K CA 0.195 56.584 56.287 0.170 0.000 0.920 50 K CB 0.956 33.578 32.500 0.204 0.000 1.033 50 K HN 0.450 nan 8.250 nan 0.000 0.478 51 S N 0.603 116.443 115.700 0.234 0.000 2.624 51 S HA 0.051 4.521 4.470 0.000 0.000 0.263 51 S C 1.072 175.860 174.600 0.313 0.000 1.287 51 S CA -0.634 57.748 58.200 0.303 0.000 0.990 51 S CB 0.647 63.969 63.200 0.203 0.000 0.950 51 S HN 0.566 nan 8.310 nan 0.000 0.561 52 L N 0.897 122.292 121.223 0.286 0.000 2.046 52 L HA 0.008 4.348 4.340 0.000 0.000 0.208 52 L C 2.287 179.151 176.870 -0.009 0.000 1.077 52 L CA 1.973 56.822 54.840 0.014 0.000 0.747 52 L CB -1.225 40.813 42.059 -0.035 0.000 0.896 52 L HN 0.826 nan 8.230 nan 0.000 0.432 53 E N -0.328 119.883 120.200 0.018 0.000 2.106 53 E HA -0.175 4.175 4.350 0.000 0.000 0.192 53 E C 2.100 178.666 176.600 -0.056 0.000 0.984 53 E CA 1.267 57.598 56.400 -0.115 0.000 0.806 53 E CB -0.157 29.489 29.700 -0.091 0.000 0.750 53 E HN 0.566 nan 8.360 nan 0.000 0.458 54 E N 0.247 120.469 120.200 0.036 0.000 2.077 54 E HA -0.144 4.207 4.350 0.000 0.000 0.193 54 E C 2.071 178.741 176.600 0.117 0.000 0.989 54 E CA 0.865 57.308 56.400 0.072 0.000 0.800 54 E CB -0.146 29.619 29.700 0.108 0.000 0.746 54 E HN 0.275 nan 8.360 nan 0.000 0.452 55 I N 1.000 121.653 120.570 0.137 0.000 2.179 55 I HA -0.285 3.885 4.170 0.000 0.000 0.242 55 I C 2.377 178.522 176.117 0.047 0.000 1.088 55 I CA 1.123 62.515 61.300 0.153 0.000 1.357 55 I CB -0.269 37.777 38.000 0.076 0.000 1.051 55 I HN 0.114 nan 8.210 nan 0.000 0.409 56 I N 0.425 120.966 120.570 -0.049 0.000 2.286 56 I HA -0.266 3.904 4.170 0.000 0.000 0.248 56 I C 2.435 178.610 176.117 0.096 0.000 1.115 56 I CA 1.437 62.694 61.300 -0.071 0.000 1.392 56 I CB -0.346 37.489 38.000 -0.275 0.000 1.065 56 I HN 0.153 nan 8.210 nan 0.000 0.418 57 R N 0.193 120.711 120.500 0.030 0.000 2.307 57 R HA -0.001 4.339 4.340 0.000 0.000 0.199 57 R C 1.763 178.108 176.300 0.075 0.000 1.000 57 R CA 1.161 57.281 56.100 0.033 0.000 1.023 57 R CB -0.019 30.271 30.300 -0.016 0.000 0.908 57 R HN 0.416 nan 8.270 nan 0.000 0.473 58 S N -1.387 114.400 115.700 0.144 0.000 2.666 58 S HA 0.110 4.580 4.470 0.000 0.000 0.239 58 S C 0.566 175.324 174.600 0.263 0.000 1.031 58 S CA -0.558 57.753 58.200 0.184 0.000 1.015 58 S CB 0.547 63.876 63.200 0.215 0.000 0.981 58 S HN 0.126 nan 8.310 nan 0.000 0.547 59 S N 1.189 117.026 115.700 0.229 0.000 2.766 59 S HA 0.812 5.282 4.470 0.000 0.000 0.307 59 S C -0.588 174.072 174.600 0.100 0.000 1.121 59 S CA -0.699 57.599 58.200 0.163 0.000 0.980 59 S CB 1.641 64.775 63.200 -0.112 0.000 1.159 59 S HN 0.641 nan 8.310 nan 0.000 0.546 60 E N -1.089 119.151 120.200 0.066 0.000 2.442 60 E HA 0.662 5.012 4.350 0.000 0.000 0.271 60 E C 0.350 176.996 176.600 0.076 0.000 1.002 60 E CA -1.042 55.356 56.400 -0.003 0.000 0.864 60 E CB 0.391 30.049 29.700 -0.069 0.000 1.573 60 E HN 1.413 nan 8.360 nan 0.000 0.456 61 G N -0.383 108.458 108.800 0.069 0.000 2.569 61 G HA2 -0.315 3.645 3.960 0.000 0.000 0.259 61 G HA3 -0.315 3.645 3.960 0.000 0.000 0.259 61 G C 0.831 175.811 174.900 0.133 0.000 1.263 61 G CA 0.473 45.627 45.100 0.091 0.000 0.928 61 G HN 1.143 nan 8.290 nan 0.000 0.572 62 G N -1.104 107.752 108.800 0.094 0.000 2.432 62 G HA2 0.112 4.072 3.960 0.000 0.000 0.219 62 G HA3 0.112 4.072 3.960 0.000 0.000 0.219 62 G C 1.845 176.775 174.900 0.050 0.000 1.135 62 G CA 2.235 47.390 45.100 0.091 0.000 0.767 62 G HN 1.232 nan 8.290 nan 0.000 0.550 63 V N 0.157 120.067 119.914 -0.007 0.000 2.358 63 V HA -0.084 4.037 4.120 0.000 0.000 0.246 63 V C 2.260 178.288 176.094 -0.111 0.000 1.047 63 V CA 1.735 63.961 62.300 -0.123 0.000 1.035 63 V CB -0.533 31.087 31.823 -0.338 0.000 0.658 63 V HN 0.415 nan 8.190 nan 0.000 0.452 64 F N 1.746 121.607 119.950 -0.148 0.000 2.075 64 F HA -0.191 4.336 4.527 0.000 0.000 0.297 64 F C 2.357 178.118 175.800 -0.064 0.000 1.113 64 F CA 2.055 59.988 58.000 -0.113 0.000 1.218 64 F CB -0.409 38.544 39.000 -0.078 0.000 0.984 64 F HN 0.179 nan 8.300 nan 0.000 0.472 65 N N 0.916 119.658 118.700 0.070 0.000 2.069 65 N HA -0.219 4.521 4.740 0.000 0.000 0.191 65 N C 1.420 176.857 175.510 -0.123 0.000 1.031 65 N CA 1.972 55.039 53.050 0.029 0.000 0.852 65 N CB -0.887 37.717 38.487 0.195 0.000 1.018 65 N HN 0.466 nan 8.380 nan 0.000 0.423 66 N N 0.455 119.121 118.700 -0.058 0.000 2.171 66 N HA 0.018 4.758 4.740 0.000 0.000 0.184 66 N C 1.768 177.181 175.510 -0.162 0.000 1.021 66 N CA 1.199 54.228 53.050 -0.036 0.000 0.854 66 N CB -0.151 38.381 38.487 0.076 0.000 0.994 66 N HN 0.210 nan 8.380 nan 0.000 0.426 67 A N 1.004 123.684 122.820 -0.234 0.000 1.877 67 A HA -0.019 4.301 4.320 0.000 0.000 0.216 67 A C 2.286 179.677 177.584 -0.322 0.000 1.186 67 A CA 1.804 53.669 52.037 -0.286 0.000 0.620 67 A CB -1.078 17.735 19.000 -0.312 0.000 0.822 67 A HN 0.332 nan 8.150 nan 0.000 0.443 68 A N -1.317 121.185 122.820 -0.530 0.000 1.902 68 A HA -0.176 4.144 4.320 0.000 0.000 0.217 68 A C 2.120 179.515 177.584 -0.316 0.000 1.181 68 A CA 1.637 53.365 52.037 -0.516 0.000 0.623 68 A CB -0.466 18.003 19.000 -0.885 0.000 0.818 68 A HN 0.499 nan 8.150 nan 0.000 0.443 69 Q N -0.276 119.303 119.800 -0.368 0.000 2.124 69 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 69 Q C 2.327 178.227 176.000 -0.167 0.000 0.977 69 Q CA 1.462 57.020 55.803 -0.409 0.000 0.850 69 Q CB -0.666 27.367 28.738 -1.175 0.000 0.901 69 Q HN 0.503 nan 8.270 nan 0.000 0.429 70 V N -0.388 119.481 119.914 -0.075 0.000 2.295 70 V HA -0.244 3.876 4.120 0.000 0.000 0.246 70 V C 1.866 178.062 176.094 0.168 0.000 1.049 70 V CA 1.921 64.317 62.300 0.160 0.000 1.024 70 V CB -0.669 31.207 31.823 0.090 0.000 0.648 70 V HN 0.451 nan 8.190 nan 0.000 0.447 71 W N 1.190 122.439 121.300 -0.084 0.000 2.381 71 W HA -0.147 4.513 4.660 0.000 0.000 0.301 71 W C 2.411 178.886 176.519 -0.074 0.000 1.205 71 W CA 1.733 59.045 57.345 -0.054 0.000 1.285 71 W CB -0.226 29.150 29.460 -0.140 0.000 1.133 71 W HN 0.224 nan 8.180 nan 0.000 0.521 72 N N -0.553 118.171 118.700 0.040 0.000 2.120 72 N HA -0.194 4.547 4.740 0.000 0.000 0.188 72 N C 1.282 176.490 175.510 -0.503 0.000 1.024 72 N CA 1.990 54.826 53.050 -0.357 0.000 0.852 72 N CB -0.956 36.878 38.487 -1.087 0.000 1.003 72 N HN 0.341 nan 8.380 nan 0.000 0.424 73 H N -0.554 118.303 119.070 -0.355 0.000 2.428 73 H HA 0.088 4.644 4.556 0.000 0.000 0.296 73 H C 1.870 176.996 175.328 -0.336 0.000 1.062 73 H CA 1.442 57.234 56.048 -0.426 0.000 1.350 73 H CB -0.236 29.047 29.762 -0.800 0.000 1.403 73 H HN 0.128 nan 8.280 nan 0.000 0.533 74 T N 0.414 114.982 114.554 0.023 0.000 2.821 74 T HA -0.160 4.191 4.350 0.000 0.000 0.267 74 T C 1.682 176.352 174.700 -0.050 0.000 1.046 74 T CA 1.130 63.346 62.100 0.193 0.000 1.139 74 T CB -0.398 68.552 68.868 0.136 0.000 0.871 74 T HN 0.229 nan 8.240 nan 0.000 0.454 75 F N 0.817 120.536 119.950 -0.385 0.000 2.102 75 F HA -0.101 4.426 4.527 0.000 0.000 0.298 75 F C 2.156 177.871 175.800 -0.143 0.000 1.105 75 F CA 1.011 58.822 58.000 -0.316 0.000 1.239 75 F CB -0.520 38.184 39.000 -0.494 0.000 0.991 75 F HN 0.163 nan 8.300 nan 0.000 0.474 76 Y N -0.451 119.756 120.300 -0.155 0.000 2.128 76 Y HA -0.302 4.248 4.550 0.000 0.000 0.284 76 Y C 2.025 177.750 175.900 -0.292 0.000 1.154 76 Y CA 1.996 59.956 58.100 -0.235 0.000 1.149 76 Y CB -1.167 37.106 38.460 -0.312 0.000 0.976 76 Y HN 0.182 nan 8.280 nan 0.000 0.505 77 W N 0.485 121.734 121.300 -0.084 0.000 2.363 77 W HA -0.170 4.490 4.660 0.000 0.000 0.296 77 W C 2.135 178.476 176.519 -0.297 0.000 1.212 77 W CA 1.209 58.444 57.345 -0.185 0.000 1.260 77 W CB -0.566 28.832 29.460 -0.103 0.000 1.131 77 W HN 0.103 nan 8.180 nan 0.000 0.530 78 N N -0.960 117.525 118.700 -0.359 0.000 2.459 78 N HA -0.090 4.650 4.740 0.000 0.000 0.181 78 N C 1.156 176.112 175.510 -0.923 0.000 1.046 78 N CA 0.814 53.374 53.050 -0.816 0.000 0.904 78 N CB -0.273 37.278 38.487 -1.560 0.000 0.964 78 N HN 0.062 nan 8.380 nan 0.000 0.444 79 C N 0.629 119.552 119.300 -0.629 0.000 2.500 79 C HA 0.168 4.628 4.460 0.000 0.000 0.273 79 C C 0.723 175.516 174.990 -0.328 0.000 1.428 79 C CA -0.015 58.802 59.018 -0.335 0.000 1.766 79 C CB -1.312 26.320 27.740 -0.180 0.000 1.817 79 C HN 0.283 nan 8.230 nan 0.000 0.543 80 L N 0.249 121.301 121.223 -0.285 0.000 2.342 80 L HA 0.789 5.129 4.340 0.000 0.000 0.271 80 L C -0.161 176.570 176.870 -0.230 0.000 1.008 80 L CA -0.195 54.468 54.840 -0.295 0.000 0.818 80 L CB 1.344 43.240 42.059 -0.271 0.000 1.296 80 L HN 0.036 nan 8.230 nan 0.000 0.427 81 A N 2.237 124.864 122.820 -0.321 0.000 2.604 81 A HA 0.822 5.142 4.320 0.000 0.000 0.295 81 A C -2.883 174.517 177.584 -0.306 0.000 1.067 81 A CA -1.133 50.715 52.037 -0.315 0.000 0.683 81 A CB 1.749 20.672 19.000 -0.128 0.000 1.281 81 A HN 0.414 nan 8.150 nan 0.000 0.407 82 P HA 0.154 nan 4.420 nan 0.000 0.270 82 P C -0.322 176.926 177.300 -0.086 0.000 1.223 82 P CA 0.332 63.341 63.100 -0.151 0.000 0.785 82 P CB 0.079 31.705 31.700 -0.123 0.000 0.923 83 N N -1.731 116.941 118.700 -0.046 0.000 2.727 83 N HA -0.153 4.587 4.740 0.000 0.000 0.249 83 N C 0.192 175.687 175.510 -0.025 0.000 1.048 83 N CA 0.641 53.677 53.050 -0.023 0.000 0.714 83 N CB -1.438 37.042 38.487 -0.012 0.000 0.959 83 N HN 0.659 nan 8.380 nan 0.000 0.544 84 A N -0.469 122.321 122.820 -0.049 0.000 3.891 84 A HA 0.980 5.300 4.320 0.000 0.000 0.173 84 A C 1.101 178.665 177.584 -0.033 0.000 0.735 84 A CA 0.223 52.235 52.037 -0.041 0.000 0.892 84 A CB 0.151 19.088 19.000 -0.103 0.000 1.601 84 A HN 1.126 nan 8.150 nan 0.000 0.796 85 G N -1.886 106.874 108.800 -0.067 0.000 2.645 85 G HA2 0.454 4.415 3.960 0.000 0.000 0.239 85 G HA3 0.454 4.415 3.960 0.000 0.000 0.239 85 G C 1.481 176.506 174.900 0.209 0.000 1.331 85 G CA 0.781 45.883 45.100 0.002 0.000 0.890 85 G HN 3.017 nan 8.290 nan 0.000 0.572 86 G N -1.381 107.533 108.800 0.190 0.000 2.645 86 G HA2 0.105 4.065 3.960 0.000 0.000 0.239 86 G HA3 0.105 4.065 3.960 0.000 0.000 0.239 86 G C -0.092 174.846 174.900 0.064 0.000 1.331 86 G CA 0.764 45.935 45.100 0.119 0.000 0.890 86 G HN 1.420 nan 8.290 nan 0.000 0.572 87 E N 1.803 121.842 120.200 -0.267 0.000 2.266 87 E HA 0.410 4.761 4.350 0.000 0.000 0.277 87 E C -1.782 174.269 176.600 -0.915 0.000 1.018 87 E CA -1.281 54.631 56.400 -0.814 0.000 0.840 87 E CB 1.441 30.731 29.700 -0.685 0.000 1.082 87 E HN 0.448 nan 8.360 nan 0.000 0.395 88 P HA 0.015 nan 4.420 nan 0.000 0.272 88 P C -0.428 176.498 177.300 -0.624 0.000 1.240 88 P CA -0.139 62.228 63.100 -1.221 0.000 0.791 88 P CB 0.885 31.661 31.700 -1.539 0.000 0.978 89 T N -3.818 110.505 114.554 -0.386 0.000 2.831 89 T HA 0.658 5.008 4.350 0.000 0.000 0.287 89 T C 0.496 175.097 174.700 -0.165 0.000 1.070 89 T CA 0.063 62.022 62.100 -0.236 0.000 1.010 89 T CB 1.120 69.888 68.868 -0.166 0.000 1.264 89 T HN 0.778 nan 8.240 nan 0.000 0.532 90 G N 1.260 109.993 108.800 -0.112 0.000 2.547 90 G HA2 -0.257 3.704 3.960 0.000 0.000 0.271 90 G HA3 -0.257 3.704 3.960 0.000 0.000 0.271 90 G C 0.736 175.594 174.900 -0.069 0.000 1.209 90 G CA 0.402 45.459 45.100 -0.073 0.000 0.959 90 G HN 0.859 nan 8.290 nan 0.000 0.563 91 K N -0.122 120.251 120.400 -0.044 0.000 2.057 91 K HA 0.002 4.323 4.320 0.000 0.000 0.207 91 K C 2.827 179.405 176.600 -0.038 0.000 1.049 91 K CA 1.655 57.923 56.287 -0.031 0.000 0.931 91 K CB -0.861 31.632 32.500 -0.011 0.000 0.714 91 K HN 0.390 nan 8.250 nan 0.000 0.440 92 V N 1.812 121.698 119.914 -0.048 0.000 2.287 92 V HA -0.255 3.865 4.120 0.000 0.000 0.248 92 V C 2.550 178.571 176.094 -0.122 0.000 1.053 92 V CA 2.064 64.330 62.300 -0.058 0.000 1.027 92 V CB -0.888 30.906 31.823 -0.048 0.000 0.646 92 V HN 0.309 nan 8.190 nan 0.000 0.447 93 A N -0.366 122.342 122.820 -0.186 0.000 1.940 93 A HA -0.261 4.059 4.320 0.000 0.000 0.219 93 A C 2.155 179.687 177.584 -0.086 0.000 1.176 93 A CA 2.019 53.943 52.037 -0.188 0.000 0.631 93 A CB -0.474 18.391 19.000 -0.225 0.000 0.814 93 A HN 0.661 nan 8.150 nan 0.000 0.446 94 E N -0.265 119.897 120.200 -0.064 0.000 2.072 94 E HA -0.059 4.291 4.350 0.000 0.000 0.191 94 E C 2.318 178.908 176.600 -0.017 0.000 0.985 94 E CA 0.949 57.329 56.400 -0.034 0.000 0.801 94 E CB -0.290 29.391 29.700 -0.031 0.000 0.750 94 E HN 0.616 nan 8.360 nan 0.000 0.452 95 A N 1.139 123.950 122.820 -0.016 0.000 1.898 95 A HA -0.148 4.172 4.320 0.000 0.000 0.216 95 A C 2.185 179.781 177.584 0.020 0.000 1.181 95 A CA 0.960 52.996 52.037 -0.002 0.000 0.620 95 A CB -0.531 18.474 19.000 0.008 0.000 0.819 95 A HN 0.130 nan 8.150 nan 0.000 0.442 96 I N -0.315 120.277 120.570 0.037 0.000 2.179 96 I HA -0.287 3.883 4.170 0.000 0.000 0.242 96 I C 2.983 179.217 176.117 0.196 0.000 1.088 96 I CA 1.108 62.491 61.300 0.139 0.000 1.357 96 I CB -0.325 37.674 38.000 -0.001 0.000 1.051 96 I HN 0.372 nan 8.210 nan 0.000 0.409 97 A N 0.632 123.515 122.820 0.105 0.000 1.933 97 A HA -0.151 4.170 4.320 0.000 0.000 0.218 97 A C 2.511 180.127 177.584 0.053 0.000 1.175 97 A CA 1.765 53.860 52.037 0.097 0.000 0.628 97 A CB -0.757 18.273 19.000 0.050 0.000 0.814 97 A HN 0.444 nan 8.150 nan 0.000 0.444 98 A N -0.878 121.949 122.820 0.011 0.000 1.972 98 A HA -0.022 4.298 4.320 0.000 0.000 0.219 98 A C 2.367 179.903 177.584 -0.080 0.000 1.169 98 A CA 2.058 54.079 52.037 -0.026 0.000 0.635 98 A CB -0.517 18.463 19.000 -0.032 0.000 0.810 98 A HN 0.445 nan 8.150 nan 0.000 0.446 99 S N -1.706 113.897 115.700 -0.160 0.000 2.456 99 S HA 0.176 4.646 4.470 0.000 0.000 0.224 99 S C 0.849 175.120 174.600 -0.549 0.000 1.035 99 S CA 0.569 58.521 58.200 -0.415 0.000 0.940 99 S CB -0.185 62.616 63.200 -0.664 0.000 0.799 99 S HN 0.550 nan 8.310 nan 0.000 0.508 100 F N 0.642 120.640 119.950 0.080 0.000 2.682 100 F HA 0.416 4.943 4.527 0.000 0.000 0.308 100 F C 1.800 177.646 175.800 0.076 0.000 1.093 100 F CA 0.145 58.209 58.000 0.106 0.000 1.244 100 F CB 0.216 39.329 39.000 0.188 0.000 1.052 100 F HN 0.286 nan 8.300 nan 0.000 0.573 101 G N 0.585 109.476 108.800 0.152 0.000 2.900 101 G HA2 -0.280 3.680 3.960 0.000 0.000 0.223 101 G HA3 -0.280 3.680 3.960 0.000 0.000 0.223 101 G C 0.391 175.362 174.900 0.118 0.000 1.293 101 G CA 0.292 45.458 45.100 0.110 0.000 0.792 101 G HN 0.763 nan 8.290 nan 0.000 0.527 102 S N -1.405 114.392 115.700 0.163 0.000 2.643 102 S HA 0.658 5.128 4.470 0.000 0.000 0.270 102 S C 0.263 174.979 174.600 0.195 0.000 1.166 102 S CA 0.359 58.646 58.200 0.145 0.000 0.815 102 S CB 1.229 64.485 63.200 0.094 0.000 1.139 102 S HN 1.261 nan 8.310 nan 0.000 0.472 103 F N 1.708 121.680 119.950 0.038 0.000 2.206 103 F HA 0.233 4.760 4.527 0.000 0.000 0.298 103 F C 2.430 178.240 175.800 0.017 0.000 1.090 103 F CA 1.719 59.742 58.000 0.039 0.000 1.323 103 F CB -0.879 38.082 39.000 -0.065 0.000 1.028 103 F HN 0.818 nan 8.300 nan 0.000 0.492 104 A N 0.072 122.837 122.820 -0.091 0.000 1.902 104 A HA -0.196 4.125 4.320 0.000 0.000 0.217 104 A C 2.071 179.510 177.584 -0.241 0.000 1.181 104 A CA 2.009 53.914 52.037 -0.221 0.000 0.623 104 A CB -0.994 17.962 19.000 -0.073 0.000 0.818 104 A HN 0.452 nan 8.150 nan 0.000 0.443 105 D N -1.137 119.205 120.400 -0.098 0.000 2.117 105 D HA -0.125 4.515 4.640 0.000 0.000 0.198 105 D C 1.671 177.905 176.300 -0.110 0.000 0.982 105 D CA 1.406 55.377 54.000 -0.049 0.000 0.828 105 D CB -0.377 40.469 40.800 0.076 0.000 0.967 105 D HN 0.494 nan 8.370 nan 0.000 0.464 106 F N 2.466 122.247 119.950 -0.282 0.000 2.069 106 F HA -0.187 4.340 4.527 0.001 0.000 0.298 106 F C 2.262 177.781 175.800 -0.468 0.000 1.113 106 F CA 1.602 59.278 58.000 -0.540 0.000 1.214 106 F CB -0.270 38.387 39.000 -0.572 0.000 0.978 106 F HN -0.240 nan 8.300 nan 0.000 0.474 107 K N 0.426 120.141 120.400 -1.142 0.000 2.032 107 K HA -0.195 4.125 4.320 0.000 0.000 0.209 107 K C 2.235 178.472 176.600 -0.604 0.000 1.048 107 K CA 1.504 57.034 56.287 -1.262 0.000 0.927 107 K CB -0.577 31.042 32.500 -1.468 0.000 0.712 107 K HN 0.372 nan 8.250 nan 0.000 0.441 108 A N 0.947 123.513 122.820 -0.423 0.000 1.877 108 A HA -0.216 4.104 4.320 0.000 0.000 0.216 108 A C 2.051 179.550 177.584 -0.141 0.000 1.186 108 A CA 1.678 53.588 52.037 -0.212 0.000 0.620 108 A CB -0.586 18.323 19.000 -0.152 0.000 0.822 108 A HN 0.510 nan 8.150 nan 0.000 0.443 109 Q N -2.070 117.633 119.800 -0.161 0.000 2.119 109 Q HA -0.111 4.229 4.340 0.000 0.000 0.201 109 Q C 1.887 177.846 176.000 -0.068 0.000 0.972 109 Q CA 1.497 57.251 55.803 -0.082 0.000 0.847 109 Q CB -0.242 28.479 28.738 -0.028 0.000 0.903 109 Q HN 0.737 nan 8.270 nan 0.000 0.433 110 F N 0.954 120.709 119.950 -0.325 0.000 2.113 110 F HA -0.187 4.340 4.527 0.000 0.000 0.297 110 F C 2.204 177.958 175.800 -0.078 0.000 1.103 110 F CA 1.532 59.409 58.000 -0.204 0.000 1.248 110 F CB -0.242 38.547 39.000 -0.353 0.000 0.999 110 F HN -0.062 nan 8.300 nan 0.000 0.475 111 T N -0.433 114.257 114.554 0.225 0.000 2.684 111 T HA -0.264 4.087 4.350 0.000 0.000 0.267 111 T C 1.466 176.152 174.700 -0.024 0.000 1.036 111 T CA 1.899 64.081 62.100 0.137 0.000 1.148 111 T CB -0.542 68.437 68.868 0.185 0.000 0.863 111 T HN 0.318 nan 8.240 nan 0.000 0.436 112 D N 0.868 121.246 120.400 -0.037 0.000 2.117 112 D HA -0.029 4.612 4.640 0.000 0.000 0.197 112 D C 2.223 178.478 176.300 -0.074 0.000 0.987 112 D CA 1.186 55.157 54.000 -0.047 0.000 0.829 112 D CB -0.300 40.480 40.800 -0.032 0.000 0.961 112 D HN 0.350 nan 8.370 nan 0.000 0.460 113 A N 0.336 123.091 122.820 -0.109 0.000 1.902 113 A HA 0.024 4.344 4.320 0.000 0.000 0.217 113 A C 2.326 179.799 177.584 -0.185 0.000 1.181 113 A CA 2.111 54.069 52.037 -0.132 0.000 0.623 113 A CB -0.983 17.921 19.000 -0.161 0.000 0.818 113 A HN 0.309 nan 8.150 nan 0.000 0.443 114 A N -0.289 122.362 122.820 -0.283 0.000 1.930 114 A HA -0.019 4.301 4.320 0.000 0.000 0.217 114 A C 2.095 179.568 177.584 -0.184 0.000 1.175 114 A CA 1.434 53.294 52.037 -0.295 0.000 0.627 114 A CB -0.531 18.229 19.000 -0.399 0.000 0.815 114 A HN 0.484 nan 8.150 nan 0.000 0.443 115 I N -0.587 119.900 120.570 -0.138 0.000 2.315 115 I HA -0.188 3.983 4.170 0.000 0.000 0.248 115 I C 2.046 178.132 176.117 -0.051 0.000 1.117 115 I CA 1.093 62.335 61.300 -0.096 0.000 1.404 115 I CB -0.080 37.876 38.000 -0.073 0.000 1.071 115 I HN 0.177 nan 8.210 nan 0.000 0.419 116 K N 0.390 120.767 120.400 -0.039 0.000 2.432 116 K HA -0.024 4.296 4.320 0.000 0.000 0.196 116 K C 0.590 177.210 176.600 0.033 0.000 1.038 116 K CA 0.094 56.384 56.287 0.005 0.000 0.986 116 K CB -0.476 32.023 32.500 -0.003 0.000 0.782 116 K HN 0.158 nan 8.250 nan 0.000 0.485 117 N N 1.663 120.356 118.700 -0.010 0.000 2.406 117 N HA -0.087 4.653 4.740 0.000 0.000 0.274 117 N C -1.067 174.460 175.510 0.027 0.000 1.249 117 N CA 0.042 53.093 53.050 0.002 0.000 0.951 117 N CB -0.337 38.114 38.487 -0.060 0.000 1.241 117 N HN -0.082 nan 8.380 nan 0.000 0.485 118 F N 3.849 123.757 119.950 -0.071 0.000 2.495 118 F HA 0.430 4.957 4.527 0.000 0.000 0.365 118 F C 1.337 177.070 175.800 -0.112 0.000 1.090 118 F CA 1.241 59.194 58.000 -0.078 0.000 1.235 118 F CB 0.111 39.075 39.000 -0.059 0.000 1.119 118 F HN 0.716 nan 8.300 nan 0.000 0.562 119 G N 3.403 111.730 108.800 -0.788 0.000 2.527 119 G HA2 -0.174 3.786 3.960 0.000 0.000 0.227 119 G HA3 -0.174 3.786 3.960 0.000 0.000 0.227 119 G C -0.771 173.818 174.900 -0.517 0.000 1.291 119 G CA -0.435 44.268 45.100 -0.661 0.000 0.904 119 G HN 0.854 nan 8.290 nan 0.000 0.577 120 S N 0.504 115.825 115.700 -0.633 0.000 2.586 120 S HA 0.796 5.266 4.470 0.000 0.000 0.274 120 S C 0.766 174.966 174.600 -0.667 0.000 1.281 120 S CA 0.896 58.509 58.200 -0.977 0.000 1.035 120 S CB 1.171 63.225 63.200 -1.910 0.000 0.962 120 S HN 2.240 nan 8.310 nan 0.000 0.512 121 G N 0.757 109.249 108.800 -0.513 0.000 2.336 121 G HA2 0.452 4.412 3.960 0.000 0.000 0.286 121 G HA3 0.452 4.412 3.960 0.000 0.000 0.286 121 G C -2.615 172.142 174.900 -0.239 0.000 1.269 121 G CA -0.867 44.186 45.100 -0.078 0.000 0.873 121 G HN 0.571 nan 8.290 nan 0.000 0.494 122 W N -0.726 120.581 121.300 0.013 0.000 3.217 122 W HA 0.681 5.341 4.660 0.001 0.000 0.323 122 W C -0.481 175.868 176.519 -0.282 0.000 1.216 122 W CA -0.543 56.672 57.345 -0.215 0.000 1.194 122 W CB 2.391 31.684 29.460 -0.279 0.000 1.397 122 W HN 0.511 nan 8.180 nan 0.000 0.537 123 T N 1.482 115.864 114.554 -0.287 0.000 2.848 123 T HA 0.498 4.848 4.350 0.000 0.000 0.285 123 T C -1.564 172.960 174.700 -0.292 0.000 0.995 123 T CA -0.499 61.429 62.100 -0.286 0.000 0.970 123 T CB 0.829 69.370 68.868 -0.545 0.000 0.976 123 T HN 0.254 nan 8.240 nan 0.000 0.441 124 W N 2.501 123.870 121.300 0.116 0.000 2.736 124 W HA 0.681 5.341 4.660 0.000 0.000 0.335 124 W C -0.800 176.030 176.519 0.519 0.000 1.059 124 W CA -0.980 56.581 57.345 0.359 0.000 1.226 124 W CB 1.136 30.742 29.460 0.243 0.000 1.416 124 W HN 0.399 nan 8.180 nan 0.000 0.505 125 L N 5.304 127.069 121.223 0.904 0.000 2.275 125 L HA 0.778 5.118 4.340 0.000 0.000 0.288 125 L C -0.378 176.826 176.870 0.556 0.000 1.046 125 L CA -0.765 54.518 54.840 0.739 0.000 0.805 125 L CB 0.506 42.960 42.059 0.659 0.000 1.193 125 L HN 0.319 nan 8.230 nan 0.000 0.426 126 V N 2.052 122.219 119.914 0.423 0.000 3.001 126 V HA 0.634 4.754 4.120 0.000 0.000 0.314 126 V C -0.654 175.569 176.094 0.215 0.000 1.099 126 V CA -1.077 61.388 62.300 0.275 0.000 0.989 126 V CB 1.694 33.617 31.823 0.167 0.000 1.040 126 V HN 0.834 nan 8.190 nan 0.000 0.434 127 K N 2.767 123.255 120.400 0.146 0.000 2.263 127 K HA 0.414 4.735 4.320 0.000 0.000 0.272 127 K C -0.253 176.383 176.600 0.060 0.000 1.033 127 K CA -0.526 55.820 56.287 0.099 0.000 0.884 127 K CB 0.634 33.183 32.500 0.082 0.000 1.107 127 K HN 0.870 nan 8.250 nan 0.000 0.460 128 N N 0.959 119.688 118.700 0.049 0.000 2.354 128 N HA -0.054 4.686 4.740 0.000 0.000 0.246 128 N C 1.141 176.659 175.510 0.013 0.000 1.285 128 N CA 0.168 53.233 53.050 0.026 0.000 0.925 128 N CB 1.084 39.585 38.487 0.023 0.000 1.174 128 N HN 0.714 nan 8.380 nan 0.000 0.478 129 S N -0.127 115.574 115.700 0.003 0.000 2.383 129 S HA -0.222 4.249 4.470 0.000 0.000 0.229 129 S C 0.833 175.433 174.600 -0.000 0.000 1.030 129 S CA 1.543 59.742 58.200 -0.002 0.000 1.002 129 S CB -0.434 62.762 63.200 -0.007 0.000 0.829 129 S HN 0.723 nan 8.310 nan 0.000 0.467 130 D N 0.742 121.141 120.400 -0.001 0.000 2.338 130 D HA 0.288 4.928 4.640 0.000 0.000 0.239 130 D C 1.429 177.728 176.300 -0.003 0.000 1.095 130 D CA 0.574 54.572 54.000 -0.003 0.000 0.888 130 D CB -0.850 39.946 40.800 -0.006 0.000 0.899 130 D HN 0.586 nan 8.370 nan 0.000 0.525 131 G N -0.261 108.540 108.800 0.002 0.000 2.284 131 G HA2 -0.323 3.637 3.960 0.000 0.000 0.261 131 G HA3 -0.323 3.637 3.960 0.000 0.000 0.261 131 G C 0.414 175.312 174.900 -0.002 0.000 0.997 131 G CA 0.308 45.410 45.100 0.003 0.000 0.621 131 G HN 0.384 nan 8.290 nan 0.000 0.534 132 K N 0.705 121.097 120.400 -0.013 0.000 2.295 132 K HA 0.503 4.823 4.320 0.000 0.000 0.270 132 K C 0.966 177.555 176.600 -0.018 0.000 1.011 132 K CA -0.265 55.999 56.287 -0.037 0.000 0.953 132 K CB 0.820 33.286 32.500 -0.056 0.000 0.956 132 K HN 0.377 nan 8.250 nan 0.000 0.477 133 L N 1.254 122.449 121.223 -0.047 0.000 2.357 133 L HA 0.539 4.879 4.340 0.000 0.000 0.273 133 L C 0.297 177.215 176.870 0.079 0.000 1.080 133 L CA -0.676 54.199 54.840 0.060 0.000 0.803 133 L CB 1.341 43.491 42.059 0.151 0.000 1.174 133 L HN 0.651 nan 8.230 nan 0.000 0.443 134 A N 3.106 126.110 122.820 0.307 0.000 2.587 134 A HA 0.784 5.104 4.320 0.000 0.000 0.293 134 A C -1.076 176.824 177.584 0.527 0.000 1.087 134 A CA -0.549 51.725 52.037 0.396 0.000 0.692 134 A CB 1.439 20.570 19.000 0.218 0.000 1.291 134 A HN 0.595 nan 8.150 nan 0.000 0.407 135 I N 1.355 122.235 120.570 0.516 0.000 2.359 135 I HA 0.544 4.714 4.170 0.000 0.000 0.294 135 I C -0.427 175.862 176.117 0.286 0.000 0.987 135 I CA -0.782 60.776 61.300 0.431 0.000 1.225 135 I CB 1.772 39.986 38.000 0.356 0.000 1.366 135 I HN 0.560 nan 8.210 nan 0.000 0.466 136 V N 1.706 121.791 119.914 0.286 0.000 2.841 136 V HA 0.661 4.781 4.120 0.000 0.000 0.310 136 V C -0.414 175.848 176.094 0.280 0.000 1.090 136 V CA -0.438 61.998 62.300 0.227 0.000 0.930 136 V CB 1.766 33.697 31.823 0.179 0.000 1.014 136 V HN 0.632 nan 8.190 nan 0.000 0.425 137 S N 2.193 118.017 115.700 0.207 0.000 2.501 137 S HA 0.871 5.341 4.470 0.000 0.000 0.301 137 S C 0.084 174.846 174.600 0.270 0.000 1.096 137 S CA -0.281 58.056 58.200 0.228 0.000 1.063 137 S CB 1.833 65.086 63.200 0.088 0.000 1.042 137 S HN 1.269 nan 8.310 nan 0.000 0.494 138 T N -0.951 113.835 114.554 0.386 0.000 2.930 138 T HA 0.720 5.071 4.350 0.000 0.000 0.290 138 T C -0.219 174.661 174.700 0.299 0.000 1.052 138 T CA -0.828 61.474 62.100 0.337 0.000 1.017 138 T CB 1.668 70.796 68.868 0.433 0.000 1.137 138 T HN 0.396 nan 8.240 nan 0.000 0.511 139 S N 0.539 116.379 115.700 0.233 0.000 2.525 139 S HA 0.465 4.935 4.470 0.000 0.000 0.290 139 S C 0.793 175.545 174.600 0.254 0.000 1.152 139 S CA -0.107 58.196 58.200 0.172 0.000 1.072 139 S CB -0.378 62.881 63.200 0.099 0.000 1.027 139 S HN 1.052 nan 8.310 nan 0.000 0.500 140 N N 1.705 120.516 118.700 0.185 0.000 1.758 140 N HA -0.350 4.390 4.740 0.000 0.000 0.152 140 N C 0.850 176.801 175.510 0.735 0.000 0.558 140 N CA 1.674 54.925 53.050 0.334 0.000 1.229 140 N CB -1.447 37.176 38.487 0.226 0.000 1.337 140 N HN 0.800 nan 8.380 nan 0.000 0.432 141 A N 1.036 124.189 122.820 0.555 0.000 2.387 141 A HA 0.444 4.764 4.320 0.000 0.000 0.234 141 A C 0.915 178.679 177.584 0.301 0.000 1.253 141 A CA 0.619 52.903 52.037 0.413 0.000 0.894 141 A CB -0.252 18.860 19.000 0.187 0.000 0.963 141 A HN 0.641 nan 8.150 nan 0.000 0.508 142 G N -0.348 108.688 108.800 0.394 0.000 2.391 142 G HA2 0.385 4.345 3.960 0.000 0.000 0.234 142 G HA3 0.385 4.345 3.960 0.000 0.000 0.234 142 G C -0.051 174.947 174.900 0.163 0.000 1.284 142 G CA 0.996 46.281 45.100 0.308 0.000 0.873 142 G HN 0.363 nan 8.290 nan 0.000 0.549 143 T N 1.991 116.523 114.554 -0.037 0.000 2.916 143 T HA 0.549 4.899 4.350 0.000 0.000 0.305 143 T C -1.910 172.445 174.700 -0.576 0.000 1.119 143 T CA -1.347 60.491 62.100 -0.436 0.000 1.008 143 T CB 2.096 70.688 68.868 -0.460 0.000 1.129 143 T HN 0.157 nan 8.240 nan 0.000 0.480 144 P HA 0.064 nan 4.420 nan 0.000 0.223 144 P C 1.582 178.591 177.300 -0.485 0.000 1.144 144 P CA 0.629 63.359 63.100 -0.617 0.000 0.783 144 P CB 0.029 31.326 31.700 -0.672 0.000 0.771 145 L N -0.831 120.038 121.223 -0.590 0.000 2.261 145 L HA -0.123 4.217 4.340 0.000 0.000 0.216 145 L C 1.907 178.594 176.870 -0.304 0.000 1.114 145 L CA 1.927 56.466 54.840 -0.502 0.000 0.777 145 L CB -1.312 40.318 42.059 -0.714 0.000 0.910 145 L HN 0.181 nan 8.230 nan 0.000 0.440 146 T N -4.578 109.840 114.554 -0.227 0.000 3.169 146 T HA 0.043 4.393 4.350 0.000 0.000 0.250 146 T C 0.754 175.377 174.700 -0.128 0.000 1.111 146 T CA 0.284 62.306 62.100 -0.130 0.000 1.010 146 T CB -0.428 68.398 68.868 -0.071 0.000 0.984 146 T HN 0.394 nan 8.240 nan 0.000 0.537 147 T N -1.098 113.363 114.554 -0.155 0.000 2.676 147 T HA 0.418 4.768 4.350 0.000 0.000 0.269 147 T C 0.067 174.701 174.700 -0.109 0.000 0.952 147 T CA -0.152 61.877 62.100 -0.117 0.000 1.040 147 T CB 1.579 70.377 68.868 -0.117 0.000 1.352 147 T HN 0.067 nan 8.240 nan 0.000 0.554 148 D N -0.263 120.090 120.400 -0.079 0.000 2.339 148 D HA 0.289 4.929 4.640 0.000 0.000 0.217 148 D C 0.675 176.941 176.300 -0.057 0.000 1.050 148 D CA -0.337 53.626 54.000 -0.061 0.000 0.856 148 D CB -0.446 40.330 40.800 -0.040 0.000 0.922 148 D HN 0.746 nan 8.370 nan 0.000 0.518 149 A N 0.141 122.917 122.820 -0.073 0.000 2.304 149 A HA 0.552 4.872 4.320 0.000 0.000 0.301 149 A C 0.109 177.649 177.584 -0.073 0.000 1.132 149 A CA -0.481 51.525 52.037 -0.053 0.000 0.819 149 A CB 0.665 19.639 19.000 -0.043 0.000 1.094 149 A HN 0.076 nan 8.150 nan 0.000 0.492 150 T N 4.746 119.288 114.554 -0.020 0.000 2.744 150 T HA 0.491 4.841 4.350 0.000 0.000 0.291 150 T C -2.584 172.142 174.700 0.044 0.000 0.957 150 T CA -0.881 61.217 62.100 -0.004 0.000 1.002 150 T CB 0.891 69.781 68.868 0.038 0.000 0.919 150 T HN 0.508 nan 8.240 nan 0.000 0.468 151 P HA 0.232 nan 4.420 nan 0.000 0.276 151 P C 0.109 177.664 177.300 0.425 0.000 1.230 151 P CA -0.221 62.961 63.100 0.138 0.000 0.776 151 P CB 1.021 32.608 31.700 -0.188 0.000 0.888 152 L N 1.829 123.383 121.223 0.553 0.000 2.547 152 L HA 0.346 4.687 4.340 0.000 0.000 0.218 152 L C 0.649 177.865 176.870 0.577 0.000 1.048 152 L CA 0.291 55.429 54.840 0.496 0.000 0.859 152 L CB 0.129 42.386 42.059 0.330 0.000 1.128 152 L HN 0.271 nan 8.230 nan 0.000 0.483 153 L N -0.992 120.667 121.223 0.726 0.000 2.556 153 L HA 0.629 4.969 4.340 0.000 0.000 0.257 153 L C -0.990 176.317 176.870 0.728 0.000 0.955 153 L CA 0.133 55.328 54.840 0.592 0.000 0.850 153 L CB 2.419 44.691 42.059 0.356 0.000 1.398 153 L HN -0.170 nan 8.230 nan 0.000 0.412 154 T N 2.283 117.169 114.554 0.553 0.000 2.883 154 T HA 0.743 5.093 4.350 0.000 0.000 0.301 154 T C -2.033 172.807 174.700 0.233 0.000 1.158 154 T CA -0.331 61.907 62.100 0.230 0.000 1.007 154 T CB 1.686 70.374 68.868 -0.301 0.000 1.186 154 T HN 0.699 nan 8.240 nan 0.000 0.499 155 V N 2.899 122.788 119.914 -0.041 0.000 2.638 155 V HA 0.520 4.641 4.120 0.000 0.000 0.306 155 V C -1.058 174.838 176.094 -0.329 0.000 1.052 155 V CA -0.793 61.364 62.300 -0.239 0.000 0.885 155 V CB 1.863 33.171 31.823 -0.858 0.000 0.999 155 V HN 0.984 nan 8.190 nan 0.000 0.424 156 D N 4.372 124.413 120.400 -0.598 0.000 2.339 156 D HA 0.186 4.826 4.640 0.000 0.000 0.256 156 D C 0.655 176.641 176.300 -0.523 0.000 1.214 156 D CA 0.328 53.646 54.000 -1.138 0.000 0.877 156 D CB 1.629 41.454 40.800 -1.626 0.000 1.111 156 D HN 0.557 nan 8.370 nan 0.000 0.478 157 V N 1.569 121.210 119.914 -0.456 0.000 3.121 157 V HA 0.373 4.494 4.120 0.000 0.000 0.344 157 V C 0.172 176.164 176.094 -0.169 0.000 1.390 157 V CA -1.016 61.193 62.300 -0.152 0.000 1.177 157 V CB -1.114 30.623 31.823 -0.144 0.000 1.163 157 V HN 0.265 nan 8.190 nan 0.000 0.484 158 W N 1.654 122.558 121.300 -0.660 0.000 2.193 158 W HA 0.309 4.970 4.660 0.000 0.000 0.338 158 W C 1.571 177.614 176.519 -0.794 0.000 1.310 158 W CA 0.159 57.064 57.345 -0.734 0.000 1.243 158 W CB 0.326 29.134 29.460 -1.087 0.000 1.165 158 W HN 0.279 nan 8.180 nan 0.000 0.566 159 E N 0.740 120.622 120.200 -0.531 0.000 2.160 159 E HA -0.290 4.060 4.350 0.000 0.000 0.195 159 E C 2.001 178.153 176.600 -0.747 0.000 0.991 159 E CA 1.676 57.594 56.400 -0.803 0.000 0.810 159 E CB -0.271 29.107 29.700 -0.538 0.000 0.742 159 E HN 0.651 nan 8.360 nan 0.000 0.466 160 H N -0.687 118.107 119.070 -0.460 0.000 2.518 160 H HA 0.063 4.619 4.556 0.000 0.000 0.292 160 H C 1.810 176.787 175.328 -0.585 0.000 1.068 160 H CA 0.803 56.563 56.048 -0.480 0.000 1.275 160 H CB -0.056 29.314 29.762 -0.652 0.000 1.375 160 H HN 0.123 nan 8.280 nan 0.000 0.563 161 A N 1.080 123.558 122.820 -0.570 0.000 2.066 161 A HA -0.080 4.240 4.320 0.000 0.000 0.218 161 A C 1.491 178.937 177.584 -0.229 0.000 1.157 161 A CA 1.017 52.834 52.037 -0.366 0.000 0.670 161 A CB -0.567 18.256 19.000 -0.294 0.000 0.804 161 A HN 0.755 nan 8.150 nan 0.000 0.453 162 Y N -7.376 112.714 120.300 -0.350 0.000 2.590 162 Y HA 0.393 4.943 4.550 0.000 0.000 0.263 162 Y C 1.460 177.350 175.900 -0.018 0.000 1.069 162 Y CA -0.715 57.237 58.100 -0.247 0.000 1.242 162 Y CB -0.263 37.780 38.460 -0.695 0.000 1.357 162 Y HN 0.020 nan 8.280 nan 0.000 0.556 163 Y N 1.549 121.624 120.300 -0.375 0.000 2.274 163 Y HA -0.105 4.445 4.550 0.000 0.000 0.290 163 Y C 2.053 177.899 175.900 -0.090 0.000 1.145 163 Y CA 1.790 59.763 58.100 -0.210 0.000 1.203 163 Y CB -0.111 38.172 38.460 -0.296 0.000 0.984 163 Y HN 0.208 nan 8.280 nan 0.000 0.533 164 I N -0.390 120.182 120.570 0.005 0.000 2.226 164 I HA -0.305 3.865 4.170 0.000 0.000 0.245 164 I C 1.515 177.565 176.117 -0.112 0.000 1.100 164 I CA 1.638 62.915 61.300 -0.038 0.000 1.374 164 I CB -0.227 37.767 38.000 -0.011 0.000 1.057 164 I HN 0.175 nan 8.210 nan 0.000 0.413 165 D N -0.776 119.537 120.400 -0.145 0.000 2.301 165 D HA -0.045 4.596 4.640 0.000 0.000 0.206 165 D C 1.202 177.093 176.300 -0.682 0.000 0.979 165 D CA 1.212 54.963 54.000 -0.415 0.000 0.874 165 D CB 0.244 40.738 40.800 -0.511 0.000 0.968 165 D HN 0.380 nan 8.370 nan 0.000 0.510 166 Y N -0.067 120.205 120.300 -0.047 0.000 2.563 166 Y HA 0.225 4.775 4.550 0.000 0.000 0.250 166 Y C 1.145 176.947 175.900 -0.163 0.000 1.126 166 Y CA -0.565 57.506 58.100 -0.048 0.000 1.231 166 Y CB 0.615 39.104 38.460 0.048 0.000 1.288 166 Y HN -0.316 nan 8.280 nan 0.000 0.537 167 R N 0.723 121.035 120.500 -0.315 0.000 3.793 167 R HA -0.370 3.970 4.340 0.000 0.000 0.464 167 R C 1.114 176.999 176.300 -0.691 0.000 0.241 167 R CA 2.060 57.617 56.100 -0.904 0.000 1.464 167 R CB -1.653 28.348 30.300 -0.499 0.000 0.954 167 R HN 0.667 nan 8.270 nan 0.000 0.583 168 N N 0.933 119.458 118.700 -0.291 0.000 2.467 168 N HA 0.182 4.922 4.740 0.000 0.000 0.184 168 N C 0.406 175.970 175.510 0.090 0.000 1.106 168 N CA 0.776 53.866 53.050 0.067 0.000 0.892 168 N CB 0.252 38.796 38.487 0.096 0.000 0.969 168 N HN 0.570 nan 8.380 nan 0.000 0.454 169 A N 1.115 123.965 122.820 0.049 0.000 3.004 169 A HA 0.202 4.523 4.320 0.000 0.000 0.286 169 A C 1.381 178.899 177.584 -0.111 0.000 1.632 169 A CA -0.647 51.399 52.037 0.015 0.000 1.339 169 A CB -0.415 18.627 19.000 0.070 0.000 1.136 169 A HN 0.363 nan 8.150 nan 0.000 0.577 170 R N 1.529 121.871 120.500 -0.262 0.000 2.127 170 R HA -0.103 4.238 4.340 0.000 0.000 0.238 170 R C -1.062 175.067 176.300 -0.285 0.000 1.134 170 R CA 1.783 57.552 56.100 -0.552 0.000 0.975 170 R CB -0.694 29.308 30.300 -0.496 0.000 0.865 170 R HN 0.454 nan 8.270 nan 0.000 0.447 171 P HA -0.091 nan 4.420 nan 0.000 0.216 171 P C 0.978 178.227 177.300 -0.085 0.000 1.150 171 P CA 1.772 64.817 63.100 -0.092 0.000 0.837 171 P CB -0.251 31.426 31.700 -0.039 0.000 0.786 172 G N -1.326 107.418 108.800 -0.094 0.000 2.403 172 G HA2 -0.288 3.673 3.960 0.000 0.000 0.216 172 G HA3 -0.288 3.673 3.960 0.000 0.000 0.216 172 G C 1.556 176.239 174.900 -0.362 0.000 1.154 172 G CA 0.436 45.498 45.100 -0.063 0.000 0.784 172 G HN 0.209 nan 8.290 nan 0.000 0.538 173 Y N 0.977 120.737 120.300 -0.899 0.000 2.128 173 Y HA -0.060 4.490 4.550 0.000 0.000 0.284 173 Y C 2.429 178.116 175.900 -0.355 0.000 1.154 173 Y CA 0.970 58.490 58.100 -0.967 0.000 1.149 173 Y CB -0.274 37.727 38.460 -0.766 0.000 0.976 173 Y HN 0.052 nan 8.280 nan 0.000 0.505 174 L N 0.781 121.744 121.223 -0.435 0.000 2.093 174 L HA -0.189 4.152 4.340 0.000 0.000 0.208 174 L C 2.455 179.272 176.870 -0.088 0.000 1.085 174 L CA 2.112 56.724 54.840 -0.381 0.000 0.755 174 L CB -1.221 40.711 42.059 -0.211 0.000 0.904 174 L HN 0.447 nan 8.230 nan 0.000 0.435 175 E N -0.896 119.324 120.200 0.033 0.000 2.077 175 E HA -0.232 4.118 4.350 0.000 0.000 0.193 175 E C 2.036 178.678 176.600 0.070 0.000 0.989 175 E CA 0.980 57.469 56.400 0.147 0.000 0.800 175 E CB 0.059 29.810 29.700 0.086 0.000 0.746 175 E HN 0.555 nan 8.360 nan 0.000 0.452 176 H N -0.999 118.080 119.070 0.015 0.000 2.462 176 H HA -0.096 4.461 4.556 0.000 0.000 0.292 176 H C 1.963 177.241 175.328 -0.083 0.000 1.049 176 H CA 1.039 57.132 56.048 0.075 0.000 1.334 176 H CB -0.103 29.827 29.762 0.280 0.000 1.404 176 H HN 0.272 nan 8.280 nan 0.000 0.544 177 F N 0.715 120.498 119.950 -0.278 0.000 2.091 177 F HA -0.264 4.263 4.527 0.000 0.000 0.299 177 F C 1.836 177.380 175.800 -0.427 0.000 1.103 177 F CA 1.462 59.180 58.000 -0.470 0.000 1.228 177 F CB -0.707 37.813 39.000 -0.799 0.000 0.984 177 F HN 0.046 nan 8.300 nan 0.000 0.477 178 W N 0.210 121.351 121.300 -0.265 0.000 2.364 178 W HA -0.113 4.547 4.660 0.000 0.000 0.281 178 W C 2.478 178.817 176.519 -0.299 0.000 1.219 178 W CA 0.962 58.137 57.345 -0.284 0.000 1.220 178 W CB -0.611 28.820 29.460 -0.047 0.000 1.127 178 W HN 0.126 nan 8.180 nan 0.000 0.556 179 A N -0.472 122.243 122.820 -0.174 0.000 2.167 179 A HA 0.022 4.342 4.320 0.000 0.000 0.214 179 A C 1.706 179.066 177.584 -0.374 0.000 1.151 179 A CA 0.797 52.648 52.037 -0.310 0.000 0.735 179 A CB -0.483 18.120 19.000 -0.661 0.000 0.802 179 A HN 0.351 nan 8.150 nan 0.000 0.467 180 L N -0.494 120.467 121.223 -0.437 0.000 2.664 180 L HA 0.143 4.483 4.340 0.000 0.000 0.233 180 L C -0.009 176.553 176.870 -0.513 0.000 1.113 180 L CA -0.244 54.344 54.840 -0.420 0.000 0.896 180 L CB 0.335 42.175 42.059 -0.365 0.000 1.163 180 L HN 0.001 nan 8.230 nan 0.000 0.497 181 V N 1.656 121.161 119.914 -0.682 0.000 2.540 181 V HA -0.129 3.991 4.120 0.000 0.000 0.297 181 V C 0.525 176.166 176.094 -0.755 0.000 1.024 181 V CA 0.346 62.114 62.300 -0.886 0.000 1.105 181 V CB 0.431 31.524 31.823 -1.215 0.000 0.938 181 V HN 0.369 nan 8.190 nan 0.000 0.482 182 N N 3.933 122.308 118.700 -0.543 0.000 2.521 182 N HA 0.140 4.880 4.740 0.000 0.000 0.236 182 N C 0.484 175.877 175.510 -0.195 0.000 1.067 182 N CA -0.537 52.346 53.050 -0.279 0.000 0.939 182 N CB 0.347 38.747 38.487 -0.145 0.000 1.201 182 N HN 0.745 nan 8.380 nan 0.000 0.511 183 W N 1.917 123.220 121.300 0.004 0.000 2.595 183 W HA -0.006 4.654 4.660 0.000 0.000 0.257 183 W C 1.742 178.277 176.519 0.027 0.000 1.267 183 W CA -0.099 57.254 57.345 0.013 0.000 1.300 183 W CB 0.285 29.729 29.460 -0.026 0.000 1.120 183 W HN 0.612 nan 8.180 nan 0.000 0.618 184 E N -0.242 120.081 120.200 0.206 0.000 2.106 184 E HA -0.221 4.129 4.350 0.000 0.000 0.192 184 E C 1.807 178.506 176.600 0.165 0.000 0.984 184 E CA 1.148 57.641 56.400 0.155 0.000 0.806 184 E CB -0.454 29.318 29.700 0.120 0.000 0.750 184 E HN 0.276 nan 8.360 nan 0.000 0.458 185 F N 1.090 121.041 119.950 0.001 0.000 2.146 185 F HA -0.164 4.363 4.527 0.000 0.000 0.298 185 F C 2.045 177.850 175.800 0.009 0.000 1.096 185 F CA 0.833 58.813 58.000 -0.032 0.000 1.275 185 F CB -0.173 38.751 39.000 -0.127 0.000 1.008 185 F HN -0.215 nan 8.300 nan 0.000 0.480 186 V N 0.547 120.482 119.914 0.036 0.000 2.343 186 V HA -0.321 3.800 4.120 0.000 0.000 0.247 186 V C 2.764 178.887 176.094 0.048 0.000 1.051 186 V CA 1.812 64.144 62.300 0.052 0.000 1.036 186 V CB -1.644 30.346 31.823 0.278 0.000 0.654 186 V HN 0.456 nan 8.190 nan 0.000 0.451 187 A N -0.192 122.682 122.820 0.090 0.000 1.908 187 A HA -0.287 4.033 4.320 0.000 0.000 0.218 187 A C 2.366 179.955 177.584 0.008 0.000 1.181 187 A CA 2.266 54.338 52.037 0.058 0.000 0.627 187 A CB -0.523 18.519 19.000 0.071 0.000 0.818 187 A HN 0.541 nan 8.150 nan 0.000 0.445 188 K N -0.075 120.306 120.400 -0.032 0.000 2.026 188 K HA -0.206 4.115 4.320 0.000 0.000 0.208 188 K C 1.701 178.250 176.600 -0.085 0.000 1.048 188 K CA 1.888 58.143 56.287 -0.054 0.000 0.929 188 K CB -0.338 32.124 32.500 -0.063 0.000 0.713 188 K HN 0.658 nan 8.250 nan 0.000 0.439 189 N N 0.715 119.310 118.700 -0.175 0.000 2.188 189 N HA -0.148 4.592 4.740 0.000 0.000 0.184 189 N C 1.725 177.246 175.510 0.019 0.000 1.018 189 N CA 0.753 53.758 53.050 -0.075 0.000 0.858 189 N CB -0.091 38.358 38.487 -0.064 0.000 0.989 189 N HN 0.078 nan 8.380 nan 0.000 0.426 190 L N 0.835 122.076 121.223 0.030 0.000 2.131 190 L HA -0.009 4.331 4.340 0.000 0.000 0.210 190 L C 1.273 178.165 176.870 0.036 0.000 1.092 190 L CA 1.265 56.134 54.840 0.050 0.000 0.759 190 L CB -0.341 41.750 42.059 0.054 0.000 0.903 190 L HN 0.077 nan 8.230 nan 0.000 0.435 191 A N -1.015 121.820 122.820 0.025 0.000 2.833 191 A HA 0.743 5.063 4.320 0.000 0.000 0.293 191 A C 0.609 178.209 177.584 0.026 0.000 1.338 191 A CA 0.189 52.241 52.037 0.024 0.000 0.959 191 A CB -0.907 18.105 19.000 0.020 0.000 1.094 191 A HN 0.418 nan 8.150 nan 0.000 0.569 192 A N 0.000 122.839 122.820 0.032 0.000 2.254 192 A HA 0.000 4.320 4.320 0.000 0.000 0.244 192 A CA 0.000 52.061 52.037 0.039 0.000 0.836 192 A CB 0.000 19.031 19.000 0.052 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486