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 1isc_1_B 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 0.000 174.376 174.600 -0.374 0.000 1.055 1 S CA 0.000 58.101 58.200 -0.166 0.000 1.107 1 S CB 0.000 63.156 63.200 -0.073 0.000 0.593 2 F N 1.284 121.254 119.950 0.034 0.000 2.563 2 F HA 0.596 5.123 4.527 -0.001 0.000 0.316 2 F C 0.502 176.312 175.800 0.015 0.000 1.076 2 F CA -0.508 57.515 58.000 0.037 0.000 0.921 2 F CB 1.744 40.776 39.000 0.053 0.000 1.209 2 F HN 0.507 nan 8.300 nan 0.000 0.462 3 E N 1.329 121.642 120.200 0.188 0.000 2.263 3 E HA 0.423 4.773 4.350 -0.001 0.000 0.264 3 E C -1.501 175.128 176.600 0.049 0.000 0.923 3 E CA -1.362 55.086 56.400 0.079 0.000 0.802 3 E CB 2.663 32.386 29.700 0.040 0.000 1.228 3 E HN 0.372 nan 8.360 nan 0.000 0.417 4 L N 3.544 124.741 121.223 -0.044 0.000 2.433 4 L HA 0.235 4.575 4.340 -0.001 0.000 0.275 4 L C -2.364 174.484 176.870 -0.036 0.000 1.128 4 L CA -1.101 53.650 54.840 -0.148 0.000 0.875 4 L CB -0.085 41.796 42.059 -0.296 0.000 1.171 4 L HN 0.285 nan 8.230 nan 0.000 0.463 5 P HA 0.227 nan 4.420 nan 0.000 0.269 5 P C -0.928 176.427 177.300 0.091 0.000 1.215 5 P CA -0.312 62.831 63.100 0.071 0.000 0.780 5 P CB 0.534 32.296 31.700 0.104 0.000 0.898 6 A N 2.476 125.307 122.820 0.019 0.000 2.445 6 A HA 0.212 4.532 4.320 -0.001 0.000 0.242 6 A C -0.031 177.427 177.584 -0.210 0.000 1.075 6 A CA -0.245 51.762 52.037 -0.050 0.000 0.777 6 A CB -0.380 18.568 19.000 -0.086 0.000 1.013 6 A HN 0.589 nan 8.150 nan 0.000 0.493 7 L N 3.266 124.190 121.223 -0.497 0.000 2.453 7 L HA 0.316 4.656 4.340 -0.001 0.000 0.272 7 L C -1.414 175.027 176.870 -0.716 0.000 1.182 7 L CA -0.995 53.325 54.840 -0.867 0.000 0.858 7 L CB 0.569 41.836 42.059 -1.319 0.000 1.120 7 L HN 0.512 nan 8.230 nan 0.000 0.474 8 P HA 0.017 nan 4.420 nan 0.000 0.237 8 P C -1.631 175.414 177.300 -0.425 0.000 1.178 8 P CA 0.865 63.643 63.100 -0.537 0.000 0.766 8 P CB -0.003 31.475 31.700 -0.370 0.000 0.876 9 Y N -3.688 116.500 120.300 -0.187 0.000 2.689 9 Y HA 0.745 5.294 4.550 -0.001 0.000 0.333 9 Y C -0.195 175.602 175.900 -0.171 0.000 1.190 9 Y CA -2.833 55.178 58.100 -0.148 0.000 1.063 9 Y CB 0.100 38.485 38.460 -0.125 0.000 1.294 9 Y HN -0.251 nan 8.280 nan 0.000 0.466 10 A N 1.249 124.119 122.820 0.084 0.000 2.425 10 A HA 0.265 4.584 4.320 -0.001 0.000 0.242 10 A C 1.137 178.747 177.584 0.044 0.000 1.077 10 A CA -0.079 51.964 52.037 0.009 0.000 0.781 10 A CB 0.246 19.253 19.000 0.012 0.000 1.020 10 A HN 0.933 nan 8.150 nan 0.000 0.494 11 K N 0.213 120.596 120.400 -0.028 0.000 2.362 11 K HA -0.119 4.201 4.320 -0.001 0.000 0.200 11 K C -0.050 176.568 176.600 0.030 0.000 1.046 11 K CA 1.568 57.843 56.287 -0.019 0.000 0.952 11 K CB -0.047 32.422 32.500 -0.052 0.000 0.753 11 K HN 0.689 nan 8.250 nan 0.000 0.466 12 D N 0.526 120.941 120.400 0.025 0.000 2.363 12 D HA 0.110 4.750 4.640 -0.001 0.000 0.214 12 D C 1.426 177.735 176.300 0.014 0.000 1.093 12 D CA 0.129 54.143 54.000 0.023 0.000 0.837 12 D CB 0.485 41.293 40.800 0.012 0.000 0.948 12 D HN 0.236 nan 8.370 nan 0.000 0.507 13 A N 0.487 123.316 122.820 0.015 0.000 2.119 13 A HA 0.070 4.390 4.320 -0.001 0.000 0.217 13 A C 2.002 179.536 177.584 -0.083 0.000 1.153 13 A CA 0.484 52.503 52.037 -0.029 0.000 0.692 13 A CB -0.485 18.503 19.000 -0.021 0.000 0.799 13 A HN 0.333 nan 8.150 nan 0.000 0.458 14 L N -0.737 120.442 121.223 -0.073 0.000 2.607 14 L HA 0.245 4.585 4.340 -0.001 0.000 0.228 14 L C 1.197 178.114 176.870 0.078 0.000 1.123 14 L CA -0.150 54.671 54.840 -0.031 0.000 0.890 14 L CB -0.445 41.592 42.059 -0.037 0.000 1.103 14 L HN 0.347 nan 8.230 nan 0.000 0.468 15 A N 1.631 124.468 122.820 0.028 0.000 2.407 15 A HA 0.303 4.623 4.320 -0.001 0.000 0.248 15 A C -1.212 176.302 177.584 -0.116 0.000 1.082 15 A CA -0.736 51.292 52.037 -0.014 0.000 0.785 15 A CB -0.189 18.804 19.000 -0.012 0.000 1.020 15 A HN 0.065 nan 8.150 nan 0.000 0.489 16 P HA 0.020 nan 4.420 nan 0.000 0.257 16 P C 0.376 177.589 177.300 -0.146 0.000 1.281 16 P CA 0.544 63.529 63.100 -0.192 0.000 0.826 16 P CB 0.097 31.692 31.700 -0.176 0.000 1.237 17 H N 0.310 119.487 119.070 0.178 0.000 2.372 17 H HA 0.198 4.754 4.556 -0.001 0.000 0.301 17 H C 1.030 176.545 175.328 0.312 0.000 1.065 17 H CA 0.819 57.042 56.048 0.292 0.000 1.364 17 H CB 0.369 30.300 29.762 0.281 0.000 1.406 17 H HN 0.211 nan 8.280 nan 0.000 0.521 18 I N 1.781 122.552 120.570 0.335 0.000 2.447 18 I HA 0.076 4.245 4.170 -0.001 0.000 0.287 18 I C 0.149 176.388 176.117 0.204 0.000 1.023 18 I CA -0.641 60.864 61.300 0.342 0.000 1.083 18 I CB 2.010 40.258 38.000 0.414 0.000 1.245 18 I HN 0.070 nan 8.210 nan 0.000 0.434 19 S N 4.479 120.269 115.700 0.151 0.000 2.600 19 S HA 0.360 4.829 4.470 -0.001 0.000 0.265 19 S C 1.245 175.920 174.600 0.125 0.000 1.325 19 S CA 0.000 58.258 58.200 0.096 0.000 1.002 19 S CB 1.669 64.901 63.200 0.052 0.000 0.921 19 S HN 0.731 nan 8.310 nan 0.000 0.554 20 A N 0.410 123.282 122.820 0.086 0.000 1.972 20 A HA -0.083 4.237 4.320 -0.001 0.000 0.219 20 A C 2.131 179.784 177.584 0.115 0.000 1.169 20 A CA 1.595 53.682 52.037 0.083 0.000 0.635 20 A CB -1.049 17.979 19.000 0.047 0.000 0.810 20 A HN 1.002 nan 8.150 nan 0.000 0.446 21 E N -0.714 119.565 120.200 0.133 0.000 2.072 21 E HA -0.146 4.203 4.350 -0.001 0.000 0.191 21 E C 1.903 178.689 176.600 0.310 0.000 0.985 21 E CA 1.537 58.061 56.400 0.206 0.000 0.801 21 E CB -0.109 29.701 29.700 0.184 0.000 0.750 21 E HN 0.545 nan 8.360 nan 0.000 0.452 22 T N 1.574 116.289 114.554 0.269 0.000 2.746 22 T HA -0.133 4.217 4.350 -0.001 0.000 0.267 22 T C 1.793 176.746 174.700 0.422 0.000 1.039 22 T CA 0.999 63.306 62.100 0.346 0.000 1.142 22 T CB -0.047 69.019 68.868 0.330 0.000 0.866 22 T HN 0.156 nan 8.240 nan 0.000 0.444 23 I N 2.138 122.899 120.570 0.320 0.000 2.226 23 I HA -0.148 4.022 4.170 -0.001 0.000 0.245 23 I C 2.657 178.900 176.117 0.211 0.000 1.100 23 I CA 1.460 62.902 61.300 0.235 0.000 1.374 23 I CB -1.434 36.602 38.000 0.060 0.000 1.057 23 I HN 0.562 nan 8.210 nan 0.000 0.413 24 E N 0.304 120.592 120.200 0.146 0.000 2.110 24 E HA -0.258 4.092 4.350 -0.001 0.000 0.193 24 E C 2.196 178.782 176.600 -0.023 0.000 0.988 24 E CA 1.534 57.951 56.400 0.029 0.000 0.804 24 E CB -0.641 29.012 29.700 -0.079 0.000 0.745 24 E HN 0.446 nan 8.360 nan 0.000 0.458 25 Y N 0.298 120.705 120.300 0.178 0.000 2.206 25 Y HA -0.062 4.488 4.550 -0.000 0.000 0.292 25 Y C 2.538 178.652 175.900 0.357 0.000 1.123 25 Y CA 1.673 59.892 58.100 0.197 0.000 1.142 25 Y CB -0.427 38.144 38.460 0.186 0.000 1.006 25 Y HN 0.207 nan 8.280 nan 0.000 0.518 26 H N -1.925 117.430 119.070 0.476 0.000 2.363 26 H HA -0.215 4.341 4.556 -0.000 0.000 0.301 26 H C 1.956 177.613 175.328 0.548 0.000 1.074 26 H CA 1.495 57.830 56.048 0.479 0.000 1.354 26 H CB -0.053 30.090 29.762 0.635 0.000 1.397 26 H HN 0.381 nan 8.280 nan 0.000 0.516 27 Y N 0.207 120.742 120.300 0.392 0.000 2.177 27 Y HA 0.085 4.635 4.550 -0.001 0.000 0.291 27 Y C 2.598 178.551 175.900 0.088 0.000 1.117 27 Y CA 1.454 59.660 58.100 0.176 0.000 1.114 27 Y CB -0.627 37.612 38.460 -0.369 0.000 1.017 27 Y HN 0.146 nan 8.280 nan 0.000 0.505 28 G N 0.213 109.007 108.800 -0.011 0.000 2.471 28 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.219 28 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.219 28 G C 1.540 176.336 174.900 -0.174 0.000 1.125 28 G CA 0.797 45.794 45.100 -0.172 0.000 0.775 28 G HN 0.285 nan 8.290 nan 0.000 0.548 29 K N -0.974 119.373 120.400 -0.088 0.000 2.353 29 K HA 0.169 4.489 4.320 -0.001 0.000 0.206 29 K C 1.986 178.484 176.600 -0.171 0.000 1.191 29 K CA 0.008 56.209 56.287 -0.144 0.000 0.897 29 K CB -0.319 32.096 32.500 -0.142 0.000 1.283 29 K HN 0.225 nan 8.250 nan 0.000 0.477 30 H N 0.448 119.443 119.070 -0.125 0.000 2.299 30 H HA -0.077 4.478 4.556 -0.001 0.000 0.302 30 H C 2.111 177.271 175.328 -0.279 0.000 1.078 30 H CA 1.593 57.459 56.048 -0.302 0.000 1.323 30 H CB -0.011 29.545 29.762 -0.344 0.000 1.381 30 H HN 0.384 nan 8.280 nan 0.000 0.498 31 H N 0.369 119.417 119.070 -0.037 0.000 2.357 31 H HA -0.143 4.413 4.556 -0.000 0.000 0.301 31 H C 2.509 177.798 175.328 -0.065 0.000 1.082 31 H CA 0.976 57.026 56.048 0.003 0.000 1.342 31 H CB 0.492 30.323 29.762 0.115 0.000 1.389 31 H HN 0.167 nan 8.280 nan 0.000 0.511 32 Q N 0.384 120.085 119.800 -0.166 0.000 2.112 32 Q HA -0.130 4.209 4.340 -0.001 0.000 0.206 32 Q C 2.194 178.115 176.000 -0.133 0.000 0.987 32 Q CA 2.484 58.160 55.803 -0.211 0.000 0.858 32 Q CB -0.515 28.076 28.738 -0.244 0.000 0.905 32 Q HN 0.353 nan 8.270 nan 0.000 0.420 33 T N -0.129 114.316 114.554 -0.182 0.000 2.788 33 T HA -0.145 4.205 4.350 -0.001 0.000 0.268 33 T C 1.171 175.793 174.700 -0.130 0.000 1.044 33 T CA 1.493 63.470 62.100 -0.204 0.000 1.139 33 T CB -0.433 68.237 68.868 -0.329 0.000 0.867 33 T HN 0.349 nan 8.240 nan 0.000 0.454 34 Y N 0.931 121.222 120.300 -0.014 0.000 2.224 34 Y HA -0.062 4.487 4.550 -0.001 0.000 0.289 34 Y C 2.531 178.437 175.900 0.010 0.000 1.146 34 Y CA -0.047 58.059 58.100 0.011 0.000 1.182 34 Y CB -1.080 37.407 38.460 0.044 0.000 0.983 34 Y HN 0.025 nan 8.280 nan 0.000 0.524 35 V N -0.787 119.217 119.914 0.150 0.000 2.270 35 V HA -0.290 3.830 4.120 -0.001 0.000 0.245 35 V C 2.213 178.351 176.094 0.073 0.000 1.043 35 V CA 2.425 64.778 62.300 0.088 0.000 1.014 35 V CB -1.105 30.729 31.823 0.017 0.000 0.645 35 V HN 0.407 nan 8.190 nan 0.000 0.447 36 T N 0.099 114.670 114.554 0.028 0.000 2.720 36 T HA -0.213 4.137 4.350 -0.001 0.000 0.268 36 T C 1.685 176.409 174.700 0.040 0.000 1.037 36 T CA 2.051 64.163 62.100 0.021 0.000 1.144 36 T CB -0.509 68.347 68.868 -0.019 0.000 0.864 36 T HN 0.591 nan 8.240 nan 0.000 0.444 37 N N 0.559 119.286 118.700 0.044 0.000 2.188 37 N HA -0.015 4.724 4.740 -0.001 0.000 0.184 37 N C 1.767 177.318 175.510 0.069 0.000 1.018 37 N CA 0.473 53.556 53.050 0.054 0.000 0.858 37 N CB -0.174 38.353 38.487 0.065 0.000 0.989 37 N HN 0.134 nan 8.380 nan 0.000 0.426 38 L N 1.736 123.006 121.223 0.078 0.000 2.017 38 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 38 L C 1.400 178.334 176.870 0.107 0.000 1.073 38 L CA 1.772 56.648 54.840 0.061 0.000 0.745 38 L CB -0.729 41.343 42.059 0.021 0.000 0.894 38 L HN 0.136 nan 8.230 nan 0.000 0.432 39 N N -0.561 118.220 118.700 0.135 0.000 2.104 39 N HA -0.206 4.534 4.740 -0.001 0.000 0.190 39 N C 1.501 177.073 175.510 0.104 0.000 1.024 39 N CA 1.654 54.793 53.050 0.148 0.000 0.853 39 N CB -0.246 38.314 38.487 0.122 0.000 1.008 39 N HN 0.556 nan 8.380 nan 0.000 0.424 40 N N 0.463 119.209 118.700 0.077 0.000 2.216 40 N HA -0.025 4.715 4.740 -0.001 0.000 0.183 40 N C 1.521 177.073 175.510 0.071 0.000 1.017 40 N CA 0.519 53.607 53.050 0.062 0.000 0.861 40 N CB 0.049 38.563 38.487 0.045 0.000 0.986 40 N HN 0.148 nan 8.380 nan 0.000 0.428 41 L N 1.056 122.323 121.223 0.073 0.000 2.156 41 L HA -0.032 4.308 4.340 -0.001 0.000 0.208 41 L C 2.141 179.076 176.870 0.107 0.000 1.095 41 L CA 0.804 55.689 54.840 0.075 0.000 0.770 41 L CB -0.327 41.762 42.059 0.050 0.000 0.914 41 L HN 0.324 nan 8.230 nan 0.000 0.439 42 I N -2.823 117.824 120.570 0.128 0.000 3.728 42 I HA 0.043 4.213 4.170 -0.001 0.000 0.307 42 I C 1.066 177.287 176.117 0.174 0.000 1.276 42 I CA -0.296 61.123 61.300 0.199 0.000 1.285 42 I CB -0.175 37.971 38.000 0.243 0.000 1.038 42 I HN -0.055 nan 8.210 nan 0.000 0.445 43 K N 2.796 123.270 120.400 0.124 0.000 2.453 43 K HA 0.214 4.534 4.320 -0.001 0.000 0.280 43 K C 1.162 177.812 176.600 0.085 0.000 1.045 43 K CA 1.304 57.646 56.287 0.091 0.000 1.059 43 K CB -0.104 32.437 32.500 0.068 0.000 0.901 43 K HN 0.532 nan 8.250 nan 0.000 0.475 44 G N 2.475 111.319 108.800 0.072 0.000 2.159 44 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.256 44 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.256 44 G C 0.172 175.109 174.900 0.061 0.000 0.977 44 G CA 0.597 45.731 45.100 0.056 0.000 0.652 44 G HN 0.948 nan 8.290 nan 0.000 0.531 45 T N -3.386 111.224 114.554 0.092 0.000 2.937 45 T HA 0.796 5.145 4.350 -0.001 0.000 0.283 45 T C 1.647 176.359 174.700 0.021 0.000 1.012 45 T CA 0.406 62.551 62.100 0.075 0.000 0.997 45 T CB 1.690 70.671 68.868 0.187 0.000 1.136 45 T HN 1.330 nan 8.240 nan 0.000 0.551 46 A N -0.155 122.604 122.820 -0.102 0.000 2.070 46 A HA 0.119 4.438 4.320 -0.001 0.000 0.220 46 A C 1.701 179.208 177.584 -0.130 0.000 1.159 46 A CA 0.911 52.855 52.037 -0.155 0.000 0.656 46 A CB -1.236 17.602 19.000 -0.268 0.000 0.800 46 A HN 0.757 nan 8.150 nan 0.000 0.453 47 F N 0.021 120.012 119.950 0.068 0.000 2.451 47 F HA -0.049 4.478 4.527 -0.001 0.000 0.299 47 F C 2.096 177.967 175.800 0.118 0.000 1.101 47 F CA 1.211 59.267 58.000 0.094 0.000 1.436 47 F CB -0.322 38.741 39.000 0.105 0.000 1.074 47 F HN 0.405 nan 8.300 nan 0.000 0.553 48 E N 0.089 120.435 120.200 0.242 0.000 2.268 48 E HA -0.081 4.268 4.350 -0.001 0.000 0.195 48 E C 2.072 178.732 176.600 0.099 0.000 0.995 48 E CA 0.828 57.324 56.400 0.161 0.000 0.836 48 E CB -0.283 29.480 29.700 0.105 0.000 0.763 48 E HN 0.338 nan 8.360 nan 0.000 0.491 49 G N 0.542 109.396 108.800 0.089 0.000 3.609 49 G HA2 0.124 4.084 3.960 -0.001 0.000 0.280 49 G HA3 0.124 4.084 3.960 -0.001 0.000 0.280 49 G C -0.224 174.729 174.900 0.088 0.000 1.155 49 G CA -0.331 44.804 45.100 0.058 0.000 0.876 49 G HN -0.042 nan 8.290 nan 0.000 0.535 50 K N 0.383 120.878 120.400 0.158 0.000 2.295 50 K HA 0.519 4.839 4.320 -0.001 0.000 0.239 50 K C 0.183 176.933 176.600 0.250 0.000 0.991 50 K CA -0.607 55.792 56.287 0.186 0.000 0.845 50 K CB 1.896 34.535 32.500 0.233 0.000 1.197 50 K HN 0.180 nan 8.250 nan 0.000 0.441 51 S N 0.547 116.380 115.700 0.221 0.000 2.614 51 S HA 0.048 4.517 4.470 -0.001 0.000 0.265 51 S C 1.116 175.906 174.600 0.318 0.000 1.303 51 S CA -0.578 57.788 58.200 0.277 0.000 1.000 51 S CB 0.597 63.911 63.200 0.189 0.000 0.935 51 S HN 0.612 nan 8.310 nan 0.000 0.551 52 L N 0.936 122.359 121.223 0.333 0.000 2.079 52 L HA -0.031 4.309 4.340 -0.001 0.000 0.210 52 L C 2.242 179.105 176.870 -0.011 0.000 1.081 52 L CA 2.005 56.865 54.840 0.034 0.000 0.752 52 L CB -1.257 40.790 42.059 -0.021 0.000 0.896 52 L HN 0.835 nan 8.230 nan 0.000 0.433 53 E N -0.207 120.010 120.200 0.028 0.000 2.072 53 E HA -0.184 4.166 4.350 -0.001 0.000 0.191 53 E C 2.126 178.696 176.600 -0.050 0.000 0.985 53 E CA 1.463 57.805 56.400 -0.097 0.000 0.801 53 E CB -0.205 29.455 29.700 -0.066 0.000 0.750 53 E HN 0.579 nan 8.360 nan 0.000 0.452 54 E N 0.161 120.384 120.200 0.039 0.000 2.150 54 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 54 E C 1.995 178.660 176.600 0.109 0.000 0.985 54 E CA 0.657 57.098 56.400 0.069 0.000 0.814 54 E CB -0.095 29.668 29.700 0.104 0.000 0.752 54 E HN 0.277 nan 8.360 nan 0.000 0.466 55 I N 0.892 121.530 120.570 0.113 0.000 2.179 55 I HA -0.280 3.889 4.170 -0.001 0.000 0.242 55 I C 2.305 178.426 176.117 0.006 0.000 1.088 55 I CA 1.106 62.467 61.300 0.101 0.000 1.357 55 I CB -0.228 37.770 38.000 -0.004 0.000 1.051 55 I HN 0.107 nan 8.210 nan 0.000 0.409 56 I N 0.401 120.924 120.570 -0.078 0.000 2.264 56 I HA -0.291 3.879 4.170 -0.001 0.000 0.248 56 I C 2.482 178.655 176.117 0.093 0.000 1.111 56 I CA 1.472 62.718 61.300 -0.090 0.000 1.382 56 I CB -0.378 37.451 38.000 -0.285 0.000 1.060 56 I HN 0.168 nan 8.210 nan 0.000 0.418 57 R N 0.167 120.685 120.500 0.031 0.000 2.275 57 R HA 0.001 4.340 4.340 -0.001 0.000 0.199 57 R C 1.606 177.951 176.300 0.075 0.000 0.989 57 R CA 1.192 57.315 56.100 0.037 0.000 1.016 57 R CB 0.011 30.304 30.300 -0.012 0.000 0.918 57 R HN 0.403 nan 8.270 nan 0.000 0.473 58 S N -1.198 114.585 115.700 0.138 0.000 2.730 58 S HA 0.143 4.613 4.470 -0.001 0.000 0.244 58 S C 0.272 175.028 174.600 0.261 0.000 1.022 58 S CA -0.654 57.652 58.200 0.176 0.000 1.014 58 S CB 0.557 63.878 63.200 0.201 0.000 0.963 58 S HN 0.117 nan 8.310 nan 0.000 0.540 59 S N 0.939 116.765 115.700 0.210 0.000 2.751 59 S HA 0.830 5.299 4.470 -0.001 0.000 0.310 59 S C -0.765 173.898 174.600 0.105 0.000 1.128 59 S CA -0.746 57.556 58.200 0.170 0.000 0.931 59 S CB 1.785 64.929 63.200 -0.094 0.000 1.177 59 S HN 0.620 nan 8.310 nan 0.000 0.530 60 E N -0.910 119.342 120.200 0.086 0.000 2.458 60 E HA 0.647 4.997 4.350 -0.001 0.000 0.278 60 E C 0.481 177.135 176.600 0.090 0.000 1.004 60 E CA -0.981 55.429 56.400 0.016 0.000 0.823 60 E CB 0.579 30.271 29.700 -0.013 0.000 1.396 60 E HN 1.388 nan 8.360 nan 0.000 0.463 61 G N 0.105 108.950 108.800 0.076 0.000 2.574 61 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.286 61 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.286 61 G C 0.860 175.843 174.900 0.140 0.000 1.212 61 G CA 0.731 45.891 45.100 0.099 0.000 0.979 61 G HN 1.103 nan 8.290 nan 0.000 0.557 62 G N -1.051 107.809 108.800 0.101 0.000 2.408 62 G HA2 0.139 4.099 3.960 -0.001 0.000 0.217 62 G HA3 0.139 4.099 3.960 -0.001 0.000 0.217 62 G C 1.882 176.813 174.900 0.052 0.000 1.150 62 G CA 2.199 47.355 45.100 0.093 0.000 0.776 62 G HN 1.210 nan 8.290 nan 0.000 0.542 63 V N 0.391 120.303 119.914 -0.004 0.000 2.295 63 V HA -0.133 3.986 4.120 -0.001 0.000 0.246 63 V C 2.300 178.321 176.094 -0.122 0.000 1.049 63 V CA 1.872 64.092 62.300 -0.134 0.000 1.024 63 V CB -0.594 31.017 31.823 -0.354 0.000 0.648 63 V HN 0.397 nan 8.190 nan 0.000 0.447 64 F N 1.783 121.641 119.950 -0.153 0.000 2.075 64 F HA -0.200 4.327 4.527 -0.000 0.000 0.297 64 F C 2.378 178.136 175.800 -0.071 0.000 1.113 64 F CA 2.094 60.022 58.000 -0.120 0.000 1.218 64 F CB -0.448 38.507 39.000 -0.075 0.000 0.984 64 F HN 0.177 nan 8.300 nan 0.000 0.472 65 N N 0.858 119.607 118.700 0.082 0.000 2.104 65 N HA -0.214 4.526 4.740 -0.001 0.000 0.190 65 N C 1.405 176.847 175.510 -0.112 0.000 1.024 65 N CA 1.930 55.000 53.050 0.034 0.000 0.853 65 N CB -0.830 37.774 38.487 0.195 0.000 1.008 65 N HN 0.458 nan 8.380 nan 0.000 0.424 66 N N 0.382 119.046 118.700 -0.060 0.000 2.207 66 N HA 0.060 4.800 4.740 -0.001 0.000 0.182 66 N C 1.741 177.152 175.510 -0.164 0.000 1.020 66 N CA 1.073 54.102 53.050 -0.035 0.000 0.858 66 N CB -0.143 38.390 38.487 0.076 0.000 0.991 66 N HN 0.197 nan 8.380 nan 0.000 0.427 67 A N 0.923 123.597 122.820 -0.244 0.000 1.877 67 A HA 0.021 4.341 4.320 -0.001 0.000 0.216 67 A C 2.262 179.652 177.584 -0.323 0.000 1.186 67 A CA 1.746 53.601 52.037 -0.302 0.000 0.620 67 A CB -1.024 17.770 19.000 -0.344 0.000 0.822 67 A HN 0.320 nan 8.150 nan 0.000 0.443 68 A N -1.262 121.244 122.820 -0.523 0.000 1.933 68 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 68 A C 2.100 179.507 177.584 -0.296 0.000 1.175 68 A CA 1.573 53.300 52.037 -0.516 0.000 0.628 68 A CB -0.419 18.037 19.000 -0.906 0.000 0.814 68 A HN 0.499 nan 8.150 nan 0.000 0.444 69 Q N -0.350 119.246 119.800 -0.340 0.000 2.230 69 Q HA -0.058 4.282 4.340 -0.001 0.000 0.202 69 Q C 2.278 178.196 176.000 -0.137 0.000 0.963 69 Q CA 1.256 56.847 55.803 -0.352 0.000 0.866 69 Q CB -0.522 27.574 28.738 -1.071 0.000 0.931 69 Q HN 0.506 nan 8.270 nan 0.000 0.452 70 V N -0.355 119.530 119.914 -0.050 0.000 2.295 70 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 70 V C 1.858 178.077 176.094 0.209 0.000 1.049 70 V CA 1.868 64.284 62.300 0.193 0.000 1.024 70 V CB -0.622 31.258 31.823 0.094 0.000 0.648 70 V HN 0.439 nan 8.190 nan 0.000 0.447 71 W N 1.298 122.561 121.300 -0.063 0.000 2.378 71 W HA -0.161 4.498 4.660 -0.000 0.000 0.313 71 W C 2.449 178.942 176.519 -0.044 0.000 1.197 71 W CA 1.828 59.153 57.345 -0.034 0.000 1.304 71 W CB -0.280 29.104 29.460 -0.128 0.000 1.148 71 W HN 0.233 nan 8.180 nan 0.000 0.494 72 N N -0.529 118.244 118.700 0.121 0.000 2.104 72 N HA -0.219 4.521 4.740 -0.001 0.000 0.190 72 N C 1.273 176.543 175.510 -0.399 0.000 1.024 72 N CA 2.111 54.997 53.050 -0.272 0.000 0.853 72 N CB -1.005 36.866 38.487 -1.027 0.000 1.008 72 N HN 0.375 nan 8.380 nan 0.000 0.424 73 H N -0.590 118.287 119.070 -0.322 0.000 2.436 73 H HA 0.116 4.672 4.556 -0.001 0.000 0.294 73 H C 1.856 176.977 175.328 -0.345 0.000 1.048 73 H CA 1.355 57.145 56.048 -0.430 0.000 1.353 73 H CB -0.121 29.154 29.762 -0.813 0.000 1.414 73 H HN 0.127 nan 8.280 nan 0.000 0.536 74 T N 0.431 115.014 114.554 0.048 0.000 2.746 74 T HA -0.170 4.179 4.350 -0.001 0.000 0.267 74 T C 1.685 176.375 174.700 -0.016 0.000 1.039 74 T CA 1.179 63.413 62.100 0.223 0.000 1.142 74 T CB -0.414 68.553 68.868 0.165 0.000 0.866 74 T HN 0.234 nan 8.240 nan 0.000 0.444 75 F N 0.791 120.534 119.950 -0.346 0.000 2.102 75 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 75 F C 2.170 177.908 175.800 -0.104 0.000 1.105 75 F CA 1.079 58.914 58.000 -0.274 0.000 1.239 75 F CB -0.472 38.252 39.000 -0.460 0.000 0.991 75 F HN 0.165 nan 8.300 nan 0.000 0.474 76 Y N -0.512 119.726 120.300 -0.104 0.000 2.128 76 Y HA -0.287 4.263 4.550 -0.000 0.000 0.284 76 Y C 1.999 177.767 175.900 -0.219 0.000 1.154 76 Y CA 1.898 59.893 58.100 -0.175 0.000 1.149 76 Y CB -1.156 37.137 38.460 -0.278 0.000 0.976 76 Y HN 0.180 nan 8.280 nan 0.000 0.505 77 W N 0.424 121.673 121.300 -0.085 0.000 2.374 77 W HA -0.174 4.486 4.660 0.000 0.000 0.288 77 W C 2.100 178.459 176.519 -0.268 0.000 1.218 77 W CA 1.115 58.354 57.345 -0.176 0.000 1.245 77 W CB -0.547 28.856 29.460 -0.094 0.000 1.126 77 W HN 0.091 nan 8.180 nan 0.000 0.545 78 N N -0.933 117.576 118.700 -0.318 0.000 2.459 78 N HA -0.093 4.647 4.740 -0.001 0.000 0.181 78 N C 1.107 176.103 175.510 -0.856 0.000 1.046 78 N CA 0.950 53.529 53.050 -0.785 0.000 0.904 78 N CB -0.269 37.298 38.487 -1.533 0.000 0.964 78 N HN 0.038 nan 8.380 nan 0.000 0.444 79 C N 0.507 119.483 119.300 -0.541 0.000 2.539 79 C HA 0.192 4.652 4.460 -0.001 0.000 0.271 79 C C 0.585 175.389 174.990 -0.310 0.000 1.412 79 C CA -0.153 58.711 59.018 -0.257 0.000 1.729 79 C CB -1.530 26.154 27.740 -0.095 0.000 1.739 79 C HN 0.278 nan 8.230 nan 0.000 0.570 80 L N 0.333 121.385 121.223 -0.285 0.000 2.333 80 L HA 0.811 5.151 4.340 -0.001 0.000 0.269 80 L C -0.160 176.529 176.870 -0.300 0.000 1.010 80 L CA -0.199 54.447 54.840 -0.323 0.000 0.818 80 L CB 1.356 43.246 42.059 -0.281 0.000 1.306 80 L HN 0.034 nan 8.230 nan 0.000 0.430 81 A N 2.134 124.732 122.820 -0.370 0.000 2.605 81 A HA 0.805 5.125 4.320 -0.001 0.000 0.294 81 A C -2.920 174.475 177.584 -0.315 0.000 1.062 81 A CA -1.109 50.719 52.037 -0.349 0.000 0.682 81 A CB 1.728 20.629 19.000 -0.165 0.000 1.278 81 A HN 0.396 nan 8.150 nan 0.000 0.410 82 P HA 0.207 nan 4.420 nan 0.000 0.271 82 P C -0.310 176.940 177.300 -0.084 0.000 1.218 82 P CA 0.375 63.387 63.100 -0.148 0.000 0.780 82 P CB 0.106 31.739 31.700 -0.112 0.000 0.901 83 N N -1.127 117.546 118.700 -0.045 0.000 2.740 83 N HA -0.145 4.595 4.740 -0.001 0.000 0.248 83 N C 0.108 175.601 175.510 -0.028 0.000 1.062 83 N CA 0.792 53.828 53.050 -0.023 0.000 0.704 83 N CB -1.396 37.083 38.487 -0.012 0.000 0.968 83 N HN 0.662 nan 8.380 nan 0.000 0.547 84 A N -0.566 122.222 122.820 -0.054 0.000 3.891 84 A HA 0.984 5.303 4.320 -0.001 0.000 0.173 84 A C 1.185 178.744 177.584 -0.042 0.000 0.735 84 A CA 0.268 52.277 52.037 -0.047 0.000 0.892 84 A CB 0.088 19.023 19.000 -0.109 0.000 1.601 84 A HN 1.135 nan 8.150 nan 0.000 0.796 85 G N -1.695 107.058 108.800 -0.078 0.000 2.562 85 G HA2 0.434 4.394 3.960 -0.001 0.000 0.250 85 G HA3 0.434 4.394 3.960 -0.001 0.000 0.250 85 G C 1.542 176.569 174.900 0.211 0.000 1.269 85 G CA 0.843 45.941 45.100 -0.004 0.000 0.919 85 G HN 3.004 nan 8.290 nan 0.000 0.574 86 G N -1.322 107.590 108.800 0.186 0.000 2.697 86 G HA2 0.092 4.051 3.960 -0.001 0.000 0.240 86 G HA3 0.092 4.051 3.960 -0.001 0.000 0.240 86 G C -0.044 174.898 174.900 0.071 0.000 1.346 86 G CA 0.805 45.978 45.100 0.122 0.000 0.887 86 G HN 1.412 nan 8.290 nan 0.000 0.569 87 E N 1.659 121.721 120.200 -0.230 0.000 2.343 87 E HA 0.405 4.755 4.350 -0.001 0.000 0.269 87 E C -1.721 174.360 176.600 -0.866 0.000 1.047 87 E CA -1.107 54.836 56.400 -0.762 0.000 0.874 87 E CB 1.235 30.581 29.700 -0.592 0.000 1.033 87 E HN 0.447 nan 8.360 nan 0.000 0.409 88 P HA 0.092 nan 4.420 nan 0.000 0.276 88 P C -0.580 176.336 177.300 -0.640 0.000 1.261 88 P CA -0.289 62.070 63.100 -1.234 0.000 0.800 88 P CB 1.078 31.716 31.700 -1.770 0.000 1.066 89 T N -4.444 109.864 114.554 -0.409 0.000 2.831 89 T HA 0.670 5.019 4.350 -0.001 0.000 0.287 89 T C 0.467 175.059 174.700 -0.179 0.000 1.070 89 T CA 0.019 61.970 62.100 -0.248 0.000 1.010 89 T CB 0.994 69.761 68.868 -0.170 0.000 1.264 89 T HN 0.796 nan 8.240 nan 0.000 0.532 90 G N 0.890 109.617 108.800 -0.121 0.000 2.552 90 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.265 90 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.265 90 G C 0.675 175.527 174.900 -0.080 0.000 1.234 90 G CA 0.554 45.606 45.100 -0.081 0.000 0.944 90 G HN 0.950 nan 8.290 nan 0.000 0.568 91 K N -0.309 120.059 120.400 -0.053 0.000 2.147 91 K HA 0.016 4.335 4.320 -0.001 0.000 0.205 91 K C 2.758 179.327 176.600 -0.052 0.000 1.049 91 K CA 2.031 58.294 56.287 -0.041 0.000 0.936 91 K CB -0.398 32.090 32.500 -0.019 0.000 0.722 91 K HN 0.374 nan 8.250 nan 0.000 0.446 92 V N 1.188 121.060 119.914 -0.071 0.000 2.295 92 V HA -0.248 3.872 4.120 -0.001 0.000 0.246 92 V C 2.453 178.451 176.094 -0.161 0.000 1.049 92 V CA 2.023 64.267 62.300 -0.092 0.000 1.024 92 V CB -0.695 31.067 31.823 -0.101 0.000 0.648 92 V HN 0.420 nan 8.190 nan 0.000 0.447 93 A N -0.610 122.076 122.820 -0.223 0.000 1.972 93 A HA -0.252 4.068 4.320 -0.001 0.000 0.219 93 A C 2.155 179.673 177.584 -0.110 0.000 1.169 93 A CA 1.959 53.859 52.037 -0.228 0.000 0.635 93 A CB -0.455 18.390 19.000 -0.259 0.000 0.810 93 A HN 0.635 nan 8.150 nan 0.000 0.446 94 E N -0.398 119.753 120.200 -0.082 0.000 2.072 94 E HA -0.035 4.315 4.350 -0.001 0.000 0.191 94 E C 2.305 178.890 176.600 -0.025 0.000 0.985 94 E CA 0.891 57.264 56.400 -0.044 0.000 0.801 94 E CB -0.248 29.428 29.700 -0.040 0.000 0.750 94 E HN 0.615 nan 8.360 nan 0.000 0.452 95 A N 0.849 123.653 122.820 -0.027 0.000 1.933 95 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 95 A C 2.134 179.730 177.584 0.019 0.000 1.175 95 A CA 1.010 53.042 52.037 -0.008 0.000 0.628 95 A CB -0.466 18.534 19.000 -0.000 0.000 0.814 95 A HN 0.152 nan 8.150 nan 0.000 0.444 96 I N -0.507 120.079 120.570 0.027 0.000 2.286 96 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 96 I C 2.962 179.199 176.117 0.200 0.000 1.104 96 I CA 0.941 62.325 61.300 0.140 0.000 1.397 96 I CB -0.278 37.707 38.000 -0.025 0.000 1.072 96 I HN 0.355 nan 8.210 nan 0.000 0.417 97 A N 0.698 123.577 122.820 0.098 0.000 1.933 97 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 97 A C 2.505 180.125 177.584 0.060 0.000 1.175 97 A CA 1.842 53.934 52.037 0.092 0.000 0.628 97 A CB -0.755 18.269 19.000 0.040 0.000 0.814 97 A HN 0.438 nan 8.150 nan 0.000 0.444 98 A N -0.913 121.918 122.820 0.019 0.000 1.898 98 A HA -0.025 4.295 4.320 -0.001 0.000 0.216 98 A C 2.370 179.914 177.584 -0.066 0.000 1.181 98 A CA 2.026 54.053 52.037 -0.017 0.000 0.620 98 A CB -0.602 18.381 19.000 -0.028 0.000 0.819 98 A HN 0.439 nan 8.150 nan 0.000 0.442 99 S N -1.775 113.837 115.700 -0.146 0.000 2.478 99 S HA 0.189 4.659 4.470 -0.001 0.000 0.222 99 S C 0.678 174.961 174.600 -0.528 0.000 1.008 99 S CA 0.497 58.462 58.200 -0.392 0.000 0.928 99 S CB -0.175 62.640 63.200 -0.641 0.000 0.781 99 S HN 0.538 nan 8.310 nan 0.000 0.518 100 F N 0.197 120.198 119.950 0.085 0.000 2.746 100 F HA 0.407 4.934 4.527 -0.001 0.000 0.320 100 F C 1.734 177.582 175.800 0.079 0.000 1.097 100 F CA 0.120 58.187 58.000 0.111 0.000 1.195 100 F CB 0.347 39.464 39.000 0.195 0.000 1.056 100 F HN 0.236 nan 8.300 nan 0.000 0.562 101 G N 0.691 109.596 108.800 0.175 0.000 3.206 101 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.217 101 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.217 101 G C 0.358 175.333 174.900 0.125 0.000 1.350 101 G CA 0.259 45.432 45.100 0.121 0.000 0.836 101 G HN 0.783 nan 8.290 nan 0.000 0.548 102 S N -1.349 114.450 115.700 0.165 0.000 2.643 102 S HA 0.654 5.123 4.470 -0.001 0.000 0.270 102 S C 0.275 174.988 174.600 0.189 0.000 1.166 102 S CA 0.370 58.656 58.200 0.142 0.000 0.815 102 S CB 1.241 64.494 63.200 0.088 0.000 1.139 102 S HN 1.290 nan 8.310 nan 0.000 0.472 103 F N 1.796 121.760 119.950 0.023 0.000 2.146 103 F HA 0.186 4.713 4.527 -0.000 0.000 0.298 103 F C 2.478 178.277 175.800 -0.001 0.000 1.096 103 F CA 1.878 59.889 58.000 0.017 0.000 1.275 103 F CB -0.943 38.009 39.000 -0.080 0.000 1.008 103 F HN 0.818 nan 8.300 nan 0.000 0.480 104 A N -0.006 122.729 122.820 -0.141 0.000 1.940 104 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 104 A C 1.959 179.389 177.584 -0.256 0.000 1.176 104 A CA 2.072 53.949 52.037 -0.267 0.000 0.631 104 A CB -0.934 18.004 19.000 -0.103 0.000 0.814 104 A HN 0.447 nan 8.150 nan 0.000 0.446 105 D N -1.252 119.080 120.400 -0.113 0.000 2.149 105 D HA -0.079 4.561 4.640 -0.001 0.000 0.201 105 D C 1.603 177.827 176.300 -0.127 0.000 0.972 105 D CA 1.119 55.081 54.000 -0.063 0.000 0.835 105 D CB -0.464 40.374 40.800 0.063 0.000 0.966 105 D HN 0.489 nan 8.370 nan 0.000 0.476 106 F N 2.220 121.990 119.950 -0.301 0.000 2.102 106 F HA -0.167 4.360 4.527 -0.001 0.000 0.298 106 F C 2.152 177.662 175.800 -0.484 0.000 1.105 106 F CA 1.548 59.216 58.000 -0.554 0.000 1.239 106 F CB -0.135 38.531 39.000 -0.558 0.000 0.991 106 F HN -0.217 nan 8.300 nan 0.000 0.474 107 K N 0.436 120.232 120.400 -1.007 0.000 2.032 107 K HA -0.168 4.152 4.320 -0.001 0.000 0.209 107 K C 2.264 178.483 176.600 -0.636 0.000 1.048 107 K CA 1.408 56.946 56.287 -1.248 0.000 0.927 107 K CB -0.566 31.026 32.500 -1.513 0.000 0.712 107 K HN 0.349 nan 8.250 nan 0.000 0.441 108 A N 1.035 123.590 122.820 -0.442 0.000 1.883 108 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 108 A C 2.065 179.555 177.584 -0.157 0.000 1.186 108 A CA 1.739 53.639 52.037 -0.229 0.000 0.624 108 A CB -0.622 18.278 19.000 -0.167 0.000 0.822 108 A HN 0.512 nan 8.150 nan 0.000 0.444 109 Q N -2.066 117.624 119.800 -0.184 0.000 2.079 109 Q HA -0.121 4.218 4.340 -0.001 0.000 0.200 109 Q C 1.926 177.875 176.000 -0.085 0.000 0.974 109 Q CA 1.515 57.256 55.803 -0.103 0.000 0.840 109 Q CB -0.262 28.437 28.738 -0.065 0.000 0.898 109 Q HN 0.731 nan 8.270 nan 0.000 0.430 110 F N 1.118 120.854 119.950 -0.357 0.000 2.102 110 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 110 F C 2.239 177.995 175.800 -0.073 0.000 1.105 110 F CA 1.662 59.528 58.000 -0.224 0.000 1.239 110 F CB -0.284 38.491 39.000 -0.374 0.000 0.991 110 F HN -0.046 nan 8.300 nan 0.000 0.474 111 T N -0.515 114.186 114.554 0.245 0.000 2.684 111 T HA -0.264 4.086 4.350 -0.001 0.000 0.267 111 T C 1.469 176.162 174.700 -0.012 0.000 1.036 111 T CA 1.872 64.072 62.100 0.168 0.000 1.148 111 T CB -0.552 68.444 68.868 0.212 0.000 0.863 111 T HN 0.360 nan 8.240 nan 0.000 0.436 112 D N 0.876 121.258 120.400 -0.030 0.000 2.097 112 D HA -0.031 4.609 4.640 -0.001 0.000 0.195 112 D C 2.226 178.483 176.300 -0.071 0.000 0.989 112 D CA 1.171 55.144 54.000 -0.045 0.000 0.827 112 D CB -0.277 40.503 40.800 -0.034 0.000 0.966 112 D HN 0.344 nan 8.370 nan 0.000 0.456 113 A N 0.300 123.056 122.820 -0.106 0.000 1.933 113 A HA 0.033 4.353 4.320 -0.001 0.000 0.218 113 A C 2.315 179.789 177.584 -0.185 0.000 1.175 113 A CA 2.031 53.990 52.037 -0.130 0.000 0.628 113 A CB -0.949 17.956 19.000 -0.159 0.000 0.814 113 A HN 0.326 nan 8.150 nan 0.000 0.444 114 A N -0.214 122.440 122.820 -0.276 0.000 1.898 114 A HA -0.007 4.313 4.320 -0.001 0.000 0.216 114 A C 2.096 179.574 177.584 -0.176 0.000 1.181 114 A CA 1.383 53.245 52.037 -0.292 0.000 0.620 114 A CB -0.521 18.250 19.000 -0.381 0.000 0.819 114 A HN 0.478 nan 8.150 nan 0.000 0.442 115 I N -0.744 119.748 120.570 -0.129 0.000 2.315 115 I HA -0.211 3.959 4.170 -0.001 0.000 0.248 115 I C 2.063 178.153 176.117 -0.046 0.000 1.117 115 I CA 1.363 62.611 61.300 -0.088 0.000 1.404 115 I CB -0.124 37.838 38.000 -0.064 0.000 1.071 115 I HN 0.240 nan 8.210 nan 0.000 0.419 116 K N 0.275 120.653 120.400 -0.036 0.000 2.444 116 K HA -0.015 4.304 4.320 -0.001 0.000 0.193 116 K C 0.543 177.163 176.600 0.033 0.000 1.024 116 K CA -0.103 56.188 56.287 0.007 0.000 1.077 116 K CB -0.154 32.345 32.500 -0.002 0.000 0.833 116 K HN 0.095 nan 8.250 nan 0.000 0.517 117 N N 1.584 120.279 118.700 -0.009 0.000 2.406 117 N HA -0.069 4.671 4.740 -0.001 0.000 0.274 117 N C -1.121 174.406 175.510 0.028 0.000 1.249 117 N CA -0.061 52.991 53.050 0.003 0.000 0.951 117 N CB -0.086 38.364 38.487 -0.060 0.000 1.241 117 N HN -0.059 nan 8.380 nan 0.000 0.485 118 F N 4.018 123.925 119.950 -0.073 0.000 2.504 118 F HA 0.417 4.944 4.527 -0.000 0.000 0.369 118 F C 1.339 177.070 175.800 -0.114 0.000 1.082 118 F CA 1.234 59.186 58.000 -0.079 0.000 1.216 118 F CB -0.032 38.933 39.000 -0.059 0.000 1.108 118 F HN 0.724 nan 8.300 nan 0.000 0.554 119 G N 3.475 111.805 108.800 -0.783 0.000 2.527 119 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.227 119 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.227 119 G C -0.728 173.856 174.900 -0.526 0.000 1.291 119 G CA -0.432 44.268 45.100 -0.668 0.000 0.904 119 G HN 0.836 nan 8.290 nan 0.000 0.577 120 S N 0.514 115.825 115.700 -0.648 0.000 2.586 120 S HA 0.790 5.260 4.470 -0.001 0.000 0.274 120 S C 0.758 174.926 174.600 -0.719 0.000 1.281 120 S CA 0.896 58.493 58.200 -1.004 0.000 1.035 120 S CB 1.149 63.218 63.200 -1.885 0.000 0.962 120 S HN 2.208 nan 8.310 nan 0.000 0.512 121 G N 0.796 109.237 108.800 -0.598 0.000 2.335 121 G HA2 0.465 4.424 3.960 -0.001 0.000 0.291 121 G HA3 0.465 4.424 3.960 -0.001 0.000 0.291 121 G C -2.614 172.092 174.900 -0.322 0.000 1.261 121 G CA -0.861 44.142 45.100 -0.161 0.000 0.871 121 G HN 0.574 nan 8.290 nan 0.000 0.491 122 W N -0.637 120.654 121.300 -0.015 0.000 3.127 122 W HA 0.669 5.328 4.660 -0.001 0.000 0.330 122 W C -0.431 175.908 176.519 -0.300 0.000 1.187 122 W CA -0.550 56.650 57.345 -0.240 0.000 1.198 122 W CB 2.434 31.715 29.460 -0.298 0.000 1.408 122 W HN 0.505 nan 8.180 nan 0.000 0.529 123 T N 1.576 115.949 114.554 -0.302 0.000 2.841 123 T HA 0.527 4.877 4.350 -0.001 0.000 0.283 123 T C -1.496 173.011 174.700 -0.322 0.000 1.000 123 T CA -0.444 61.466 62.100 -0.316 0.000 0.977 123 T CB 0.837 69.355 68.868 -0.584 0.000 0.979 123 T HN 0.253 nan 8.240 nan 0.000 0.446 124 W N 2.345 123.716 121.300 0.118 0.000 2.819 124 W HA 0.676 5.336 4.660 -0.001 0.000 0.337 124 W C -0.861 175.968 176.519 0.517 0.000 1.077 124 W CA -0.991 56.570 57.345 0.360 0.000 1.226 124 W CB 1.071 30.674 29.460 0.239 0.000 1.419 124 W HN 0.391 nan 8.180 nan 0.000 0.502 125 L N 5.061 126.829 121.223 0.909 0.000 2.275 125 L HA 0.781 5.121 4.340 -0.001 0.000 0.288 125 L C -0.379 176.834 176.870 0.572 0.000 1.046 125 L CA -0.768 54.533 54.840 0.767 0.000 0.805 125 L CB 0.433 42.933 42.059 0.736 0.000 1.193 125 L HN 0.333 nan 8.230 nan 0.000 0.426 126 V N 2.099 122.275 119.914 0.437 0.000 3.074 126 V HA 0.666 4.785 4.120 -0.001 0.000 0.314 126 V C -0.742 175.484 176.094 0.221 0.000 1.117 126 V CA -1.074 61.396 62.300 0.283 0.000 1.014 126 V CB 1.752 33.675 31.823 0.167 0.000 1.057 126 V HN 0.837 nan 8.190 nan 0.000 0.438 127 K N 2.492 122.981 120.400 0.148 0.000 2.293 127 K HA 0.449 4.769 4.320 -0.001 0.000 0.267 127 K C -0.297 176.340 176.600 0.062 0.000 1.010 127 K CA -0.566 55.782 56.287 0.102 0.000 0.875 127 K CB 0.841 33.392 32.500 0.085 0.000 1.106 127 K HN 0.881 nan 8.250 nan 0.000 0.450 128 N N 0.944 119.673 118.700 0.049 0.000 2.354 128 N HA -0.048 4.692 4.740 -0.001 0.000 0.246 128 N C 0.973 176.490 175.510 0.012 0.000 1.285 128 N CA 0.164 53.228 53.050 0.025 0.000 0.925 128 N CB 1.110 39.610 38.487 0.021 0.000 1.174 128 N HN 0.712 nan 8.380 nan 0.000 0.478 129 S N -0.521 115.180 115.700 0.002 0.000 2.419 129 S HA -0.202 4.268 4.470 -0.001 0.000 0.233 129 S C 0.866 175.466 174.600 0.001 0.000 1.016 129 S CA 1.463 59.662 58.200 -0.001 0.000 0.974 129 S CB -0.499 62.697 63.200 -0.007 0.000 0.786 129 S HN 0.749 nan 8.310 nan 0.000 0.492 130 D N 0.310 120.710 120.400 -0.000 0.000 2.363 130 D HA 0.341 4.980 4.640 -0.001 0.000 0.226 130 D C 1.425 177.723 176.300 -0.003 0.000 1.020 130 D CA 0.541 54.539 54.000 -0.003 0.000 0.892 130 D CB -0.489 40.308 40.800 -0.006 0.000 0.900 130 D HN 0.501 nan 8.370 nan 0.000 0.531 131 G N -0.299 108.503 108.800 0.002 0.000 2.217 131 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.246 131 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.246 131 G C 0.266 175.163 174.900 -0.004 0.000 0.990 131 G CA -0.025 45.077 45.100 0.003 0.000 0.627 131 G HN 0.238 nan 8.290 nan 0.000 0.522 132 K N 0.718 121.109 120.400 -0.014 0.000 2.185 132 K HA 0.602 4.922 4.320 -0.001 0.000 0.271 132 K C 0.917 177.505 176.600 -0.020 0.000 1.013 132 K CA -0.370 55.892 56.287 -0.042 0.000 0.943 132 K CB 1.071 33.535 32.500 -0.060 0.000 0.998 132 K HN 0.353 nan 8.250 nan 0.000 0.468 133 L N 1.035 122.227 121.223 -0.053 0.000 2.379 133 L HA 0.619 4.959 4.340 -0.001 0.000 0.269 133 L C 0.248 177.160 176.870 0.070 0.000 1.084 133 L CA -0.755 54.121 54.840 0.061 0.000 0.802 133 L CB 1.377 43.532 42.059 0.161 0.000 1.175 133 L HN 0.682 nan 8.230 nan 0.000 0.448 134 A N 2.416 125.423 122.820 0.311 0.000 2.606 134 A HA 0.736 5.055 4.320 -0.001 0.000 0.293 134 A C -1.212 176.690 177.584 0.531 0.000 1.082 134 A CA -0.520 51.747 52.037 0.384 0.000 0.685 134 A CB 1.399 20.524 19.000 0.208 0.000 1.284 134 A HN 0.578 nan 8.150 nan 0.000 0.408 135 I N 1.608 122.488 120.570 0.517 0.000 2.354 135 I HA 0.520 4.690 4.170 -0.001 0.000 0.292 135 I C -0.406 175.881 176.117 0.284 0.000 0.989 135 I CA -0.818 60.742 61.300 0.434 0.000 1.188 135 I CB 1.681 39.901 38.000 0.368 0.000 1.342 135 I HN 0.568 nan 8.210 nan 0.000 0.457 136 V N 1.935 122.023 119.914 0.290 0.000 2.823 136 V HA 0.659 4.779 4.120 -0.001 0.000 0.312 136 V C -0.293 175.972 176.094 0.286 0.000 1.072 136 V CA -0.442 61.995 62.300 0.228 0.000 0.937 136 V CB 1.793 33.722 31.823 0.176 0.000 1.013 136 V HN 0.623 nan 8.190 nan 0.000 0.430 137 S N 2.085 117.910 115.700 0.208 0.000 2.501 137 S HA 0.860 5.329 4.470 -0.001 0.000 0.301 137 S C 0.065 174.824 174.600 0.265 0.000 1.096 137 S CA -0.297 58.037 58.200 0.222 0.000 1.063 137 S CB 1.807 65.056 63.200 0.082 0.000 1.042 137 S HN 1.261 nan 8.310 nan 0.000 0.494 138 T N -0.864 113.917 114.554 0.378 0.000 2.924 138 T HA 0.714 5.063 4.350 -0.001 0.000 0.291 138 T C -0.240 174.635 174.700 0.291 0.000 1.045 138 T CA -0.820 61.481 62.100 0.335 0.000 1.015 138 T CB 1.672 70.808 68.868 0.446 0.000 1.103 138 T HN 0.390 nan 8.240 nan 0.000 0.496 139 S N 0.889 116.720 115.700 0.219 0.000 2.525 139 S HA 0.472 4.942 4.470 -0.001 0.000 0.290 139 S C 0.773 175.509 174.600 0.228 0.000 1.152 139 S CA -0.067 58.219 58.200 0.143 0.000 1.072 139 S CB -0.439 62.809 63.200 0.079 0.000 1.027 139 S HN 1.063 nan 8.310 nan 0.000 0.500 140 N N 1.735 120.521 118.700 0.144 0.000 1.911 140 N HA -0.340 4.400 4.740 -0.001 0.000 0.160 140 N C 0.806 176.760 175.510 0.740 0.000 0.585 140 N CA 1.550 54.781 53.050 0.302 0.000 1.293 140 N CB -1.489 37.125 38.487 0.212 0.000 1.355 140 N HN 0.806 nan 8.380 nan 0.000 0.425 141 A N 1.067 124.230 122.820 0.572 0.000 2.387 141 A HA 0.450 4.770 4.320 -0.001 0.000 0.234 141 A C 0.926 178.707 177.584 0.328 0.000 1.253 141 A CA 0.633 52.930 52.037 0.434 0.000 0.894 141 A CB -0.272 18.854 19.000 0.210 0.000 0.963 141 A HN 0.659 nan 8.150 nan 0.000 0.508 142 G N -0.320 108.725 108.800 0.409 0.000 2.391 142 G HA2 0.374 4.334 3.960 -0.001 0.000 0.234 142 G HA3 0.374 4.334 3.960 -0.001 0.000 0.234 142 G C -0.046 174.955 174.900 0.168 0.000 1.284 142 G CA 1.037 46.325 45.100 0.314 0.000 0.873 142 G HN 0.372 nan 8.290 nan 0.000 0.549 143 T N 2.231 116.760 114.554 -0.043 0.000 2.933 143 T HA 0.533 4.883 4.350 -0.001 0.000 0.305 143 T C -1.839 172.509 174.700 -0.586 0.000 1.092 143 T CA -1.265 60.562 62.100 -0.454 0.000 1.008 143 T CB 2.057 70.653 68.868 -0.453 0.000 1.102 143 T HN 0.156 nan 8.240 nan 0.000 0.469 144 P HA 0.021 nan 4.420 nan 0.000 0.220 144 P C 1.613 178.620 177.300 -0.488 0.000 1.144 144 P CA 0.741 63.456 63.100 -0.642 0.000 0.800 144 P CB 0.056 31.326 31.700 -0.716 0.000 0.772 145 L N -0.958 119.904 121.223 -0.601 0.000 2.261 145 L HA -0.137 4.202 4.340 -0.001 0.000 0.216 145 L C 1.900 178.586 176.870 -0.307 0.000 1.114 145 L CA 1.960 56.495 54.840 -0.508 0.000 0.777 145 L CB -1.363 40.258 42.059 -0.731 0.000 0.910 145 L HN 0.186 nan 8.230 nan 0.000 0.440 146 T N -4.613 109.805 114.554 -0.226 0.000 3.194 146 T HA 0.031 4.381 4.350 -0.001 0.000 0.251 146 T C 0.773 175.397 174.700 -0.126 0.000 1.132 146 T CA 0.320 62.342 62.100 -0.130 0.000 1.028 146 T CB -0.474 68.352 68.868 -0.070 0.000 0.976 146 T HN 0.403 nan 8.240 nan 0.000 0.535 147 T N -1.869 112.594 114.554 -0.152 0.000 2.762 147 T HA 0.479 4.828 4.350 -0.001 0.000 0.272 147 T C -0.193 174.442 174.700 -0.108 0.000 0.982 147 T CA -0.618 61.413 62.100 -0.116 0.000 1.013 147 T CB 1.343 70.142 68.868 -0.115 0.000 1.309 147 T HN -0.171 nan 8.240 nan 0.000 0.572 148 D N 0.582 120.935 120.400 -0.078 0.000 2.349 148 D HA 0.385 5.025 4.640 -0.001 0.000 0.224 148 D C 0.815 177.079 176.300 -0.060 0.000 1.029 148 D CA 0.303 54.266 54.000 -0.062 0.000 0.879 148 D CB -0.229 40.547 40.800 -0.040 0.000 0.906 148 D HN 0.814 nan 8.370 nan 0.000 0.528 149 A N -0.119 122.655 122.820 -0.077 0.000 2.322 149 A HA 0.506 4.825 4.320 -0.001 0.000 0.269 149 A C 0.360 177.900 177.584 -0.073 0.000 1.094 149 A CA -0.268 51.735 52.037 -0.056 0.000 0.807 149 A CB 0.567 19.537 19.000 -0.051 0.000 1.047 149 A HN 0.022 nan 8.150 nan 0.000 0.487 150 T N 3.932 118.475 114.554 -0.019 0.000 2.749 150 T HA 0.507 4.857 4.350 -0.001 0.000 0.287 150 T C -2.669 172.061 174.700 0.051 0.000 0.970 150 T CA -0.830 61.271 62.100 0.001 0.000 0.980 150 T CB 1.078 69.970 68.868 0.040 0.000 0.924 150 T HN 0.420 nan 8.240 nan 0.000 0.456 151 P HA 0.257 nan 4.420 nan 0.000 0.271 151 P C 0.103 177.645 177.300 0.403 0.000 1.220 151 P CA -0.135 63.045 63.100 0.134 0.000 0.768 151 P CB 0.670 32.275 31.700 -0.158 0.000 0.848 152 L N 2.018 123.561 121.223 0.533 0.000 2.653 152 L HA 0.374 4.714 4.340 -0.001 0.000 0.230 152 L C 0.368 177.579 176.870 0.570 0.000 1.055 152 L CA 0.214 55.345 54.840 0.485 0.000 0.880 152 L CB 0.149 42.405 42.059 0.328 0.000 1.195 152 L HN 0.271 nan 8.230 nan 0.000 0.492 153 L N -1.018 120.638 121.223 0.723 0.000 2.506 153 L HA 0.662 5.002 4.340 -0.001 0.000 0.257 153 L C -1.034 176.278 176.870 0.738 0.000 0.964 153 L CA 0.124 55.333 54.840 0.615 0.000 0.836 153 L CB 2.427 44.732 42.059 0.409 0.000 1.384 153 L HN -0.168 nan 8.230 nan 0.000 0.410 154 T N 2.327 117.234 114.554 0.590 0.000 2.868 154 T HA 0.728 5.077 4.350 -0.001 0.000 0.306 154 T C -2.075 172.787 174.700 0.269 0.000 1.224 154 T CA -0.298 61.950 62.100 0.247 0.000 1.012 154 T CB 1.642 70.335 68.868 -0.291 0.000 1.221 154 T HN 0.730 nan 8.240 nan 0.000 0.499 155 V N 2.942 122.837 119.914 -0.032 0.000 2.709 155 V HA 0.570 4.690 4.120 -0.001 0.000 0.308 155 V C -1.113 174.770 176.094 -0.351 0.000 1.062 155 V CA -0.783 61.366 62.300 -0.251 0.000 0.901 155 V CB 1.946 33.222 31.823 -0.912 0.000 1.003 155 V HN 0.982 nan 8.190 nan 0.000 0.425 156 D N 4.207 124.219 120.400 -0.646 0.000 2.317 156 D HA 0.240 4.879 4.640 -0.001 0.000 0.252 156 D C 0.591 176.553 176.300 -0.562 0.000 1.174 156 D CA 0.218 53.494 54.000 -1.208 0.000 0.866 156 D CB 1.750 41.573 40.800 -1.629 0.000 1.127 156 D HN 0.535 nan 8.370 nan 0.000 0.467 157 V N 1.302 120.919 119.914 -0.495 0.000 3.214 157 V HA 0.364 4.484 4.120 -0.001 0.000 0.330 157 V C 0.253 176.229 176.094 -0.197 0.000 1.403 157 V CA -1.018 61.181 62.300 -0.168 0.000 1.143 157 V CB -1.177 30.559 31.823 -0.146 0.000 1.098 157 V HN 0.283 nan 8.190 nan 0.000 0.463 158 W N 1.761 122.646 121.300 -0.691 0.000 2.193 158 W HA 0.275 4.935 4.660 -0.000 0.000 0.338 158 W C 1.574 177.598 176.519 -0.824 0.000 1.310 158 W CA 0.212 57.117 57.345 -0.734 0.000 1.243 158 W CB 0.287 29.128 29.460 -1.031 0.000 1.165 158 W HN 0.259 nan 8.180 nan 0.000 0.566 159 E N 0.716 120.602 120.200 -0.524 0.000 2.204 159 E HA -0.274 4.076 4.350 -0.001 0.000 0.195 159 E C 2.022 178.163 176.600 -0.765 0.000 0.990 159 E CA 1.491 57.389 56.400 -0.837 0.000 0.821 159 E CB -0.248 29.118 29.700 -0.556 0.000 0.750 159 E HN 0.636 nan 8.360 nan 0.000 0.477 160 H N -0.462 118.338 119.070 -0.451 0.000 2.489 160 H HA 0.032 4.588 4.556 -0.001 0.000 0.295 160 H C 1.881 176.879 175.328 -0.549 0.000 1.082 160 H CA 0.946 56.723 56.048 -0.452 0.000 1.295 160 H CB -0.124 29.291 29.762 -0.579 0.000 1.380 160 H HN 0.124 nan 8.280 nan 0.000 0.548 161 A N 1.201 123.628 122.820 -0.654 0.000 2.015 161 A HA -0.124 4.196 4.320 -0.001 0.000 0.219 161 A C 1.659 179.096 177.584 -0.246 0.000 1.163 161 A CA 1.286 53.074 52.037 -0.414 0.000 0.646 161 A CB -0.668 18.097 19.000 -0.392 0.000 0.806 161 A HN 0.763 nan 8.150 nan 0.000 0.448 162 Y N -7.267 112.796 120.300 -0.395 0.000 2.476 162 Y HA 0.397 4.947 4.550 -0.001 0.000 0.261 162 Y C 1.582 177.470 175.900 -0.020 0.000 1.077 162 Y CA -0.585 57.357 58.100 -0.262 0.000 1.240 162 Y CB -0.227 37.848 38.460 -0.642 0.000 1.317 162 Y HN 0.032 nan 8.280 nan 0.000 0.540 163 Y N 1.625 121.718 120.300 -0.345 0.000 2.274 163 Y HA -0.117 4.433 4.550 -0.001 0.000 0.290 163 Y C 2.033 177.888 175.900 -0.075 0.000 1.145 163 Y CA 1.751 59.739 58.100 -0.186 0.000 1.203 163 Y CB -0.129 38.162 38.460 -0.282 0.000 0.984 163 Y HN 0.203 nan 8.280 nan 0.000 0.533 164 I N -0.479 120.095 120.570 0.007 0.000 2.315 164 I HA -0.289 3.881 4.170 -0.001 0.000 0.248 164 I C 1.527 177.577 176.117 -0.112 0.000 1.117 164 I CA 1.544 62.822 61.300 -0.037 0.000 1.404 164 I CB -0.223 37.775 38.000 -0.003 0.000 1.071 164 I HN 0.169 nan 8.210 nan 0.000 0.419 165 D N -0.636 119.681 120.400 -0.137 0.000 2.277 165 D HA -0.046 4.594 4.640 -0.001 0.000 0.209 165 D C 1.312 177.197 176.300 -0.691 0.000 0.970 165 D CA 1.282 55.036 54.000 -0.410 0.000 0.874 165 D CB 0.210 40.722 40.800 -0.480 0.000 0.982 165 D HN 0.371 nan 8.370 nan 0.000 0.504 166 Y N -0.096 120.179 120.300 -0.042 0.000 2.527 166 Y HA 0.229 4.778 4.550 -0.001 0.000 0.247 166 Y C 1.141 176.948 175.900 -0.155 0.000 1.138 166 Y CA -0.525 57.545 58.100 -0.049 0.000 1.228 166 Y CB 0.637 39.117 38.460 0.035 0.000 1.252 166 Y HN -0.314 nan 8.280 nan 0.000 0.531 167 R N 0.629 120.949 120.500 -0.301 0.000 3.853 167 R HA -0.362 3.978 4.340 -0.001 0.000 0.440 167 R C 1.111 177.056 176.300 -0.592 0.000 0.241 167 R CA 1.972 57.549 56.100 -0.872 0.000 1.395 167 R CB -1.683 28.323 30.300 -0.490 0.000 0.984 167 R HN 0.663 nan 8.270 nan 0.000 0.570 168 N N 0.856 119.419 118.700 -0.229 0.000 2.467 168 N HA 0.180 4.920 4.740 -0.001 0.000 0.184 168 N C 0.485 176.057 175.510 0.103 0.000 1.106 168 N CA 0.811 53.925 53.050 0.108 0.000 0.892 168 N CB 0.220 38.777 38.487 0.116 0.000 0.969 168 N HN 0.570 nan 8.380 nan 0.000 0.454 169 A N 1.111 123.962 122.820 0.053 0.000 3.056 169 A HA 0.186 4.506 4.320 -0.001 0.000 0.274 169 A C 1.456 178.964 177.584 -0.127 0.000 1.661 169 A CA -0.614 51.430 52.037 0.012 0.000 1.363 169 A CB -0.544 18.499 19.000 0.072 0.000 1.139 169 A HN 0.365 nan 8.150 nan 0.000 0.598 170 R N 1.127 121.450 120.500 -0.296 0.000 2.127 170 R HA -0.126 4.214 4.340 -0.001 0.000 0.238 170 R C -1.056 175.063 176.300 -0.302 0.000 1.134 170 R CA 1.966 57.696 56.100 -0.617 0.000 0.975 170 R CB -0.718 29.258 30.300 -0.540 0.000 0.865 170 R HN 0.451 nan 8.270 nan 0.000 0.447 171 P HA -0.074 nan 4.420 nan 0.000 0.216 171 P C 1.003 178.254 177.300 -0.081 0.000 1.150 171 P CA 1.729 64.775 63.100 -0.090 0.000 0.837 171 P CB -0.252 31.425 31.700 -0.038 0.000 0.786 172 G N -1.183 107.566 108.800 -0.087 0.000 2.402 172 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.216 172 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.216 172 G C 1.565 176.237 174.900 -0.380 0.000 1.162 172 G CA 0.494 45.557 45.100 -0.060 0.000 0.777 172 G HN 0.204 nan 8.290 nan 0.000 0.539 173 Y N 0.969 120.722 120.300 -0.912 0.000 2.128 173 Y HA -0.095 4.455 4.550 -0.001 0.000 0.284 173 Y C 2.461 178.138 175.900 -0.371 0.000 1.154 173 Y CA 1.062 58.577 58.100 -0.975 0.000 1.149 173 Y CB -0.322 37.700 38.460 -0.730 0.000 0.976 173 Y HN 0.057 nan 8.280 nan 0.000 0.505 174 L N 0.893 121.869 121.223 -0.412 0.000 2.083 174 L HA -0.207 4.133 4.340 -0.001 0.000 0.209 174 L C 2.486 179.290 176.870 -0.110 0.000 1.083 174 L CA 2.212 56.822 54.840 -0.383 0.000 0.752 174 L CB -1.309 40.626 42.059 -0.206 0.000 0.899 174 L HN 0.465 nan 8.230 nan 0.000 0.433 175 E N -0.895 119.327 120.200 0.036 0.000 2.077 175 E HA -0.241 4.108 4.350 -0.001 0.000 0.193 175 E C 2.014 178.660 176.600 0.078 0.000 0.989 175 E CA 1.085 57.582 56.400 0.162 0.000 0.800 175 E CB 0.021 29.785 29.700 0.106 0.000 0.746 175 E HN 0.568 nan 8.360 nan 0.000 0.452 176 H N -1.102 117.969 119.070 0.003 0.000 2.502 176 H HA -0.085 4.471 4.556 -0.001 0.000 0.283 176 H C 1.922 177.194 175.328 -0.094 0.000 1.015 176 H CA 0.948 57.026 56.048 0.049 0.000 1.298 176 H CB -0.063 29.841 29.762 0.237 0.000 1.411 176 H HN 0.271 nan 8.280 nan 0.000 0.556 177 F N 0.565 120.329 119.950 -0.311 0.000 2.126 177 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 177 F C 1.757 177.275 175.800 -0.469 0.000 1.096 177 F CA 1.319 59.015 58.000 -0.507 0.000 1.255 177 F CB -0.596 37.900 39.000 -0.840 0.000 0.997 177 F HN 0.039 nan 8.300 nan 0.000 0.479 178 W N 0.146 121.329 121.300 -0.195 0.000 2.392 178 W HA -0.046 4.614 4.660 -0.001 0.000 0.279 178 W C 2.453 178.802 176.519 -0.284 0.000 1.225 178 W CA 0.886 58.086 57.345 -0.242 0.000 1.233 178 W CB -0.585 28.855 29.460 -0.034 0.000 1.122 178 W HN 0.091 nan 8.180 nan 0.000 0.561 179 A N -0.396 122.319 122.820 -0.175 0.000 2.209 179 A HA 0.027 4.347 4.320 -0.001 0.000 0.212 179 A C 1.668 179.021 177.584 -0.385 0.000 1.158 179 A CA 0.833 52.677 52.037 -0.321 0.000 0.742 179 A CB -0.476 18.115 19.000 -0.681 0.000 0.790 179 A HN 0.372 nan 8.150 nan 0.000 0.472 180 L N -0.754 120.207 121.223 -0.438 0.000 2.731 180 L HA 0.157 4.497 4.340 -0.001 0.000 0.240 180 L C 0.003 176.561 176.870 -0.520 0.000 1.120 180 L CA -0.271 54.317 54.840 -0.420 0.000 0.913 180 L CB 0.511 42.351 42.059 -0.364 0.000 1.213 180 L HN -0.003 nan 8.230 nan 0.000 0.515 181 V N 1.560 121.060 119.914 -0.690 0.000 2.617 181 V HA -0.159 3.961 4.120 -0.001 0.000 0.304 181 V C 0.626 176.266 176.094 -0.757 0.000 1.040 181 V CA 0.421 62.179 62.300 -0.903 0.000 1.149 181 V CB 0.489 31.581 31.823 -1.217 0.000 0.914 181 V HN 0.378 nan 8.190 nan 0.000 0.487 182 N N 3.869 122.229 118.700 -0.567 0.000 2.719 182 N HA 0.118 4.858 4.740 -0.001 0.000 0.243 182 N C 0.582 175.956 175.510 -0.226 0.000 1.104 182 N CA -0.459 52.408 53.050 -0.304 0.000 0.981 182 N CB 0.247 38.634 38.487 -0.167 0.000 1.290 182 N HN 0.754 nan 8.380 nan 0.000 0.513 183 W N 1.521 122.812 121.300 -0.014 0.000 2.421 183 W HA -0.073 4.586 4.660 -0.001 0.000 0.270 183 W C 1.933 178.459 176.519 0.011 0.000 1.233 183 W CA -0.208 57.133 57.345 -0.007 0.000 1.226 183 W CB 0.276 29.706 29.460 -0.049 0.000 1.121 183 W HN 0.532 nan 8.180 nan 0.000 0.579 184 E N -0.149 120.175 120.200 0.208 0.000 2.110 184 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 184 E C 1.816 178.515 176.600 0.164 0.000 0.988 184 E CA 1.179 57.671 56.400 0.154 0.000 0.804 184 E CB -0.906 28.863 29.700 0.115 0.000 0.745 184 E HN 0.356 nan 8.360 nan 0.000 0.458 185 F N 1.482 121.430 119.950 -0.004 0.000 2.146 185 F HA -0.154 4.372 4.527 -0.001 0.000 0.298 185 F C 2.222 178.027 175.800 0.008 0.000 1.096 185 F CA 0.753 58.729 58.000 -0.039 0.000 1.275 185 F CB -0.306 38.610 39.000 -0.139 0.000 1.008 185 F HN -0.225 nan 8.300 nan 0.000 0.480 186 V N 0.565 120.487 119.914 0.013 0.000 2.343 186 V HA -0.300 3.820 4.120 -0.001 0.000 0.247 186 V C 2.764 178.879 176.094 0.034 0.000 1.051 186 V CA 1.748 64.060 62.300 0.020 0.000 1.036 186 V CB -1.668 30.308 31.823 0.254 0.000 0.654 186 V HN 0.456 nan 8.190 nan 0.000 0.451 187 A N -0.200 122.671 122.820 0.084 0.000 1.902 187 A HA -0.235 4.084 4.320 -0.001 0.000 0.217 187 A C 2.297 179.887 177.584 0.010 0.000 1.181 187 A CA 1.939 54.010 52.037 0.056 0.000 0.623 187 A CB -0.409 18.633 19.000 0.069 0.000 0.818 187 A HN 0.557 nan 8.150 nan 0.000 0.443 188 K N -0.387 119.999 120.400 -0.023 0.000 2.148 188 K HA -0.094 4.225 4.320 -0.001 0.000 0.204 188 K C 1.681 178.239 176.600 -0.071 0.000 1.050 188 K CA 1.499 57.766 56.287 -0.033 0.000 0.942 188 K CB -0.266 32.226 32.500 -0.015 0.000 0.724 188 K HN 0.615 nan 8.250 nan 0.000 0.446 189 N N 0.765 119.366 118.700 -0.164 0.000 2.216 189 N HA -0.127 4.612 4.740 -0.001 0.000 0.183 189 N C 1.648 177.165 175.510 0.011 0.000 1.017 189 N CA 0.357 53.350 53.050 -0.096 0.000 0.861 189 N CB 0.026 38.435 38.487 -0.130 0.000 0.986 189 N HN -0.006 nan 8.380 nan 0.000 0.428 190 L N 0.782 122.017 121.223 0.021 0.000 2.141 190 L HA 0.082 4.421 4.340 -0.001 0.000 0.209 190 L C 1.820 178.710 176.870 0.032 0.000 1.094 190 L CA 1.157 56.024 54.840 0.044 0.000 0.763 190 L CB -0.352 41.737 42.059 0.049 0.000 0.908 190 L HN 0.065 nan 8.230 nan 0.000 0.437 191 A N -0.927 121.906 122.820 0.023 0.000 2.251 191 A HA 0.559 4.878 4.320 -0.001 0.000 0.209 191 A C 1.357 178.957 177.584 0.027 0.000 1.187 191 A CA 0.441 52.492 52.037 0.022 0.000 0.823 191 A CB -0.752 18.260 19.000 0.020 0.000 0.846 191 A HN 0.439 nan 8.150 nan 0.000 0.486 192 A N 0.000 122.839 122.820 0.032 0.000 2.254 192 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 192 A CA 0.000 52.061 52.037 0.040 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