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_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 0.000 174.380 174.600 -0.366 0.000 1.055 1 S CA 0.000 58.089 58.200 -0.186 0.000 1.107 1 S CB 0.000 63.155 63.200 -0.075 0.000 0.593 2 F N 1.557 121.529 119.950 0.037 0.000 2.507 2 F HA 0.629 5.155 4.527 -0.001 0.000 0.327 2 F C 0.688 176.499 175.800 0.018 0.000 1.068 2 F CA -0.535 57.488 58.000 0.039 0.000 0.965 2 F CB 1.389 40.423 39.000 0.056 0.000 1.192 2 F HN 0.500 nan 8.300 nan 0.000 0.476 3 E N 1.167 121.483 120.200 0.194 0.000 2.256 3 E HA 0.385 4.734 4.350 -0.001 0.000 0.267 3 E C -1.503 175.128 176.600 0.051 0.000 0.892 3 E CA -1.308 55.141 56.400 0.082 0.000 0.775 3 E CB 2.470 32.196 29.700 0.042 0.000 1.207 3 E HN 0.414 nan 8.360 nan 0.000 0.420 4 L N 4.733 125.932 121.223 -0.041 0.000 2.500 4 L HA 0.229 4.569 4.340 -0.001 0.000 0.272 4 L C -2.352 174.482 176.870 -0.060 0.000 1.149 4 L CA -0.941 53.805 54.840 -0.157 0.000 0.897 4 L CB -0.097 41.780 42.059 -0.302 0.000 1.178 4 L HN 0.313 nan 8.230 nan 0.000 0.473 5 P HA 0.233 nan 4.420 nan 0.000 0.269 5 P C -0.922 176.428 177.300 0.083 0.000 1.215 5 P CA -0.362 62.770 63.100 0.052 0.000 0.780 5 P CB 0.503 32.252 31.700 0.081 0.000 0.898 6 A N 2.435 125.264 122.820 0.015 0.000 2.462 6 A HA 0.206 4.526 4.320 -0.001 0.000 0.243 6 A C 0.029 177.489 177.584 -0.207 0.000 1.076 6 A CA -0.269 51.738 52.037 -0.050 0.000 0.773 6 A CB -0.451 18.496 19.000 -0.088 0.000 1.010 6 A HN 0.607 nan 8.150 nan 0.000 0.493 7 L N 3.509 124.438 121.223 -0.490 0.000 2.456 7 L HA 0.300 4.640 4.340 -0.001 0.000 0.272 7 L C -1.422 175.019 176.870 -0.715 0.000 1.189 7 L CA -0.918 53.415 54.840 -0.845 0.000 0.846 7 L CB 0.495 41.772 42.059 -1.303 0.000 1.111 7 L HN 0.516 nan 8.230 nan 0.000 0.475 8 P HA 0.042 nan 4.420 nan 0.000 0.242 8 P C -1.703 175.299 177.300 -0.496 0.000 1.197 8 P CA 0.737 63.480 63.100 -0.594 0.000 0.765 8 P CB -0.047 31.387 31.700 -0.443 0.000 0.936 9 Y N -3.909 116.275 120.300 -0.194 0.000 2.725 9 Y HA 0.719 5.268 4.550 -0.001 0.000 0.333 9 Y C -0.287 175.506 175.900 -0.178 0.000 1.242 9 Y CA -2.895 55.112 58.100 -0.154 0.000 1.059 9 Y CB 0.051 38.432 38.460 -0.131 0.000 1.306 9 Y HN -0.240 nan 8.280 nan 0.000 0.454 10 A N 1.297 124.166 122.820 0.081 0.000 2.466 10 A HA 0.272 4.592 4.320 -0.001 0.000 0.238 10 A C 1.176 178.783 177.584 0.039 0.000 1.074 10 A CA -0.009 52.033 52.037 0.007 0.000 0.774 10 A CB 0.233 19.238 19.000 0.009 0.000 1.015 10 A HN 0.940 nan 8.150 nan 0.000 0.498 11 K N 0.143 120.523 120.400 -0.033 0.000 2.439 11 K HA -0.108 4.212 4.320 -0.001 0.000 0.197 11 K C -0.015 176.594 176.600 0.016 0.000 1.041 11 K CA 1.548 57.816 56.287 -0.031 0.000 0.970 11 K CB 0.004 32.463 32.500 -0.067 0.000 0.773 11 K HN 0.686 nan 8.250 nan 0.000 0.479 12 D N 0.366 120.775 120.400 0.014 0.000 2.363 12 D HA 0.101 4.741 4.640 -0.001 0.000 0.214 12 D C 1.409 177.711 176.300 0.003 0.000 1.093 12 D CA 0.128 54.136 54.000 0.014 0.000 0.837 12 D CB 0.528 41.331 40.800 0.006 0.000 0.948 12 D HN 0.240 nan 8.370 nan 0.000 0.507 13 A N 0.485 123.304 122.820 -0.003 0.000 2.119 13 A HA 0.088 4.408 4.320 -0.001 0.000 0.217 13 A C 2.010 179.533 177.584 -0.100 0.000 1.153 13 A CA 0.446 52.455 52.037 -0.047 0.000 0.692 13 A CB -0.484 18.488 19.000 -0.047 0.000 0.799 13 A HN 0.326 nan 8.150 nan 0.000 0.458 14 L N -0.688 120.476 121.223 -0.099 0.000 2.607 14 L HA 0.248 4.587 4.340 -0.001 0.000 0.228 14 L C 1.204 178.121 176.870 0.079 0.000 1.123 14 L CA -0.156 54.654 54.840 -0.051 0.000 0.890 14 L CB -0.437 41.579 42.059 -0.072 0.000 1.103 14 L HN 0.347 nan 8.230 nan 0.000 0.468 15 A N 1.497 124.338 122.820 0.035 0.000 2.386 15 A HA 0.324 4.644 4.320 -0.001 0.000 0.248 15 A C -1.197 176.338 177.584 -0.082 0.000 1.082 15 A CA -0.787 51.251 52.037 0.002 0.000 0.789 15 A CB -0.197 18.799 19.000 -0.006 0.000 1.025 15 A HN 0.059 nan 8.150 nan 0.000 0.490 16 P HA -0.004 nan 4.420 nan 0.000 0.253 16 P C 0.421 177.635 177.300 -0.142 0.000 1.260 16 P CA 0.642 63.632 63.100 -0.183 0.000 0.800 16 P CB 0.051 31.645 31.700 -0.177 0.000 1.162 17 H N 0.284 119.450 119.070 0.161 0.000 2.363 17 H HA 0.190 4.745 4.556 -0.001 0.000 0.301 17 H C 1.008 176.513 175.328 0.296 0.000 1.074 17 H CA 0.821 57.028 56.048 0.264 0.000 1.354 17 H CB 0.373 30.294 29.762 0.265 0.000 1.397 17 H HN 0.214 nan 8.280 nan 0.000 0.516 18 I N 1.865 122.636 120.570 0.334 0.000 2.478 18 I HA 0.068 4.237 4.170 -0.001 0.000 0.287 18 I C 0.174 176.413 176.117 0.203 0.000 1.042 18 I CA -0.613 60.891 61.300 0.339 0.000 1.067 18 I CB 1.960 40.205 38.000 0.409 0.000 1.233 18 I HN 0.071 nan 8.210 nan 0.000 0.431 19 S N 4.534 120.323 115.700 0.150 0.000 2.600 19 S HA 0.339 4.809 4.470 -0.001 0.000 0.265 19 S C 1.306 175.979 174.600 0.121 0.000 1.325 19 S CA 0.038 58.295 58.200 0.095 0.000 1.002 19 S CB 1.600 64.832 63.200 0.053 0.000 0.921 19 S HN 0.725 nan 8.310 nan 0.000 0.554 20 A N 0.340 123.209 122.820 0.081 0.000 1.972 20 A HA -0.090 4.230 4.320 -0.001 0.000 0.219 20 A C 2.141 179.788 177.584 0.105 0.000 1.169 20 A CA 1.635 53.717 52.037 0.074 0.000 0.635 20 A CB -1.086 17.938 19.000 0.039 0.000 0.810 20 A HN 1.004 nan 8.150 nan 0.000 0.446 21 E N -0.727 119.547 120.200 0.124 0.000 2.072 21 E HA -0.147 4.202 4.350 -0.001 0.000 0.191 21 E C 1.884 178.665 176.600 0.301 0.000 0.985 21 E CA 1.537 58.052 56.400 0.192 0.000 0.801 21 E CB -0.113 29.694 29.700 0.179 0.000 0.750 21 E HN 0.543 nan 8.360 nan 0.000 0.452 22 T N 1.533 116.249 114.554 0.269 0.000 2.788 22 T HA -0.122 4.228 4.350 -0.001 0.000 0.268 22 T C 1.784 176.738 174.700 0.423 0.000 1.044 22 T CA 0.947 63.258 62.100 0.352 0.000 1.139 22 T CB -0.029 69.044 68.868 0.341 0.000 0.867 22 T HN 0.167 nan 8.240 nan 0.000 0.454 23 I N 2.119 122.877 120.570 0.314 0.000 2.252 23 I HA -0.135 4.034 4.170 -0.001 0.000 0.245 23 I C 2.651 178.891 176.117 0.204 0.000 1.102 23 I CA 1.439 62.878 61.300 0.231 0.000 1.385 23 I CB -1.365 36.662 38.000 0.046 0.000 1.064 23 I HN 0.559 nan 8.210 nan 0.000 0.414 24 E N 0.332 120.611 120.200 0.131 0.000 2.153 24 E HA -0.249 4.100 4.350 -0.001 0.000 0.194 24 E C 2.154 178.726 176.600 -0.046 0.000 0.988 24 E CA 1.458 57.865 56.400 0.011 0.000 0.811 24 E CB -0.591 29.042 29.700 -0.111 0.000 0.746 24 E HN 0.434 nan 8.360 nan 0.000 0.466 25 Y N 0.356 120.749 120.300 0.155 0.000 2.206 25 Y HA -0.051 4.499 4.550 -0.001 0.000 0.292 25 Y C 2.503 178.578 175.900 0.293 0.000 1.123 25 Y CA 1.607 59.794 58.100 0.145 0.000 1.142 25 Y CB -0.442 38.100 38.460 0.138 0.000 1.006 25 Y HN 0.200 nan 8.280 nan 0.000 0.518 26 H N -1.946 117.407 119.070 0.471 0.000 2.357 26 H HA -0.220 4.335 4.556 -0.001 0.000 0.301 26 H C 1.933 177.598 175.328 0.561 0.000 1.082 26 H CA 1.517 57.867 56.048 0.505 0.000 1.342 26 H CB -0.039 30.126 29.762 0.671 0.000 1.389 26 H HN 0.379 nan 8.280 nan 0.000 0.511 27 Y N 0.129 120.682 120.300 0.420 0.000 2.201 27 Y HA 0.087 4.636 4.550 -0.001 0.000 0.292 27 Y C 2.582 178.534 175.900 0.087 0.000 1.119 27 Y CA 1.394 59.621 58.100 0.212 0.000 1.127 27 Y CB -0.569 37.719 38.460 -0.286 0.000 1.019 27 Y HN 0.147 nan 8.280 nan 0.000 0.514 28 G N -0.050 108.751 108.800 0.002 0.000 2.443 28 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.219 28 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.219 28 G C 1.500 176.291 174.900 -0.182 0.000 1.131 28 G CA 0.885 45.888 45.100 -0.163 0.000 0.775 28 G HN 0.379 nan 8.290 nan 0.000 0.547 29 K N -1.424 118.906 120.400 -0.118 0.000 2.353 29 K HA 0.182 4.501 4.320 -0.001 0.000 0.206 29 K C 2.097 178.554 176.600 -0.238 0.000 1.191 29 K CA -0.182 55.992 56.287 -0.188 0.000 0.897 29 K CB -0.087 32.299 32.500 -0.189 0.000 1.283 29 K HN 0.126 nan 8.250 nan 0.000 0.477 30 H N 0.512 119.495 119.070 -0.145 0.000 2.299 30 H HA -0.114 4.441 4.556 -0.001 0.000 0.302 30 H C 2.076 177.199 175.328 -0.340 0.000 1.078 30 H CA 1.689 57.530 56.048 -0.345 0.000 1.323 30 H CB -0.152 29.360 29.762 -0.418 0.000 1.381 30 H HN 0.356 nan 8.280 nan 0.000 0.498 31 H N 0.251 119.273 119.070 -0.079 0.000 2.357 31 H HA -0.149 4.406 4.556 -0.001 0.000 0.301 31 H C 2.501 177.780 175.328 -0.082 0.000 1.082 31 H CA 1.037 57.070 56.048 -0.025 0.000 1.342 31 H CB 0.490 30.320 29.762 0.113 0.000 1.389 31 H HN 0.157 nan 8.280 nan 0.000 0.511 32 Q N 0.306 120.018 119.800 -0.146 0.000 2.096 32 Q HA -0.122 4.217 4.340 -0.001 0.000 0.204 32 Q C 2.210 178.132 176.000 -0.130 0.000 0.982 32 Q CA 2.418 58.103 55.803 -0.196 0.000 0.850 32 Q CB -0.525 28.067 28.738 -0.244 0.000 0.901 32 Q HN 0.357 nan 8.270 nan 0.000 0.422 33 T N -0.066 114.372 114.554 -0.194 0.000 2.788 33 T HA -0.137 4.212 4.350 -0.001 0.000 0.268 33 T C 1.119 175.737 174.700 -0.136 0.000 1.044 33 T CA 1.435 63.411 62.100 -0.208 0.000 1.139 33 T CB -0.395 68.280 68.868 -0.322 0.000 0.867 33 T HN 0.343 nan 8.240 nan 0.000 0.454 34 Y N 0.845 121.145 120.300 -0.000 0.000 2.293 34 Y HA -0.024 4.525 4.550 -0.001 0.000 0.291 34 Y C 2.509 178.423 175.900 0.023 0.000 1.137 34 Y CA -0.199 57.913 58.100 0.020 0.000 1.202 34 Y CB -1.037 37.447 38.460 0.040 0.000 0.990 34 Y HN 0.030 nan 8.280 nan 0.000 0.537 35 V N -0.820 119.195 119.914 0.168 0.000 2.307 35 V HA -0.279 3.840 4.120 -0.001 0.000 0.245 35 V C 2.205 178.349 176.094 0.084 0.000 1.045 35 V CA 2.403 64.767 62.300 0.107 0.000 1.024 35 V CB -1.092 30.759 31.823 0.047 0.000 0.651 35 V HN 0.394 nan 8.190 nan 0.000 0.449 36 T N 0.107 114.684 114.554 0.039 0.000 2.746 36 T HA -0.201 4.148 4.350 -0.001 0.000 0.267 36 T C 1.701 176.429 174.700 0.047 0.000 1.039 36 T CA 2.031 64.148 62.100 0.028 0.000 1.142 36 T CB -0.488 68.372 68.868 -0.013 0.000 0.866 36 T HN 0.594 nan 8.240 nan 0.000 0.444 37 N N 0.608 119.340 118.700 0.053 0.000 2.142 37 N HA -0.028 4.711 4.740 -0.001 0.000 0.186 37 N C 1.786 177.342 175.510 0.076 0.000 1.023 37 N CA 0.574 53.663 53.050 0.064 0.000 0.852 37 N CB -0.197 38.339 38.487 0.082 0.000 0.998 37 N HN 0.125 nan 8.380 nan 0.000 0.424 38 L N 1.834 123.108 121.223 0.084 0.000 1.989 38 L HA -0.174 4.165 4.340 -0.001 0.000 0.211 38 L C 1.404 178.339 176.870 0.109 0.000 1.071 38 L CA 1.793 56.671 54.840 0.063 0.000 0.749 38 L CB -0.788 41.285 42.059 0.023 0.000 0.890 38 L HN 0.157 nan 8.230 nan 0.000 0.431 39 N N -0.585 118.198 118.700 0.139 0.000 2.104 39 N HA -0.217 4.523 4.740 -0.001 0.000 0.190 39 N C 1.519 177.092 175.510 0.106 0.000 1.024 39 N CA 1.694 54.835 53.050 0.151 0.000 0.853 39 N CB -0.268 38.294 38.487 0.126 0.000 1.008 39 N HN 0.556 nan 8.380 nan 0.000 0.424 40 N N 0.148 118.896 118.700 0.080 0.000 2.216 40 N HA -0.056 4.684 4.740 -0.001 0.000 0.183 40 N C 1.240 176.795 175.510 0.074 0.000 1.017 40 N CA 0.359 53.449 53.050 0.066 0.000 0.861 40 N CB 0.082 38.599 38.487 0.050 0.000 0.986 40 N HN 0.047 nan 8.380 nan 0.000 0.428 41 L N 1.319 122.587 121.223 0.076 0.000 2.093 41 L HA -0.046 4.293 4.340 -0.001 0.000 0.208 41 L C 1.928 178.863 176.870 0.108 0.000 1.085 41 L CA 1.353 56.240 54.840 0.077 0.000 0.755 41 L CB -0.676 41.414 42.059 0.051 0.000 0.904 41 L HN 0.327 nan 8.230 nan 0.000 0.435 42 I N -3.399 117.249 120.570 0.130 0.000 3.728 42 I HA 0.038 4.208 4.170 -0.001 0.000 0.307 42 I C 1.036 177.257 176.117 0.173 0.000 1.276 42 I CA -0.262 61.157 61.300 0.199 0.000 1.285 42 I CB -0.323 37.825 38.000 0.246 0.000 1.038 42 I HN -0.059 nan 8.210 nan 0.000 0.445 43 K N 2.862 123.336 120.400 0.124 0.000 2.466 43 K HA 0.153 4.472 4.320 -0.001 0.000 0.278 43 K C 1.191 177.842 176.600 0.085 0.000 1.048 43 K CA 1.399 57.741 56.287 0.091 0.000 1.088 43 K CB -0.251 32.291 32.500 0.070 0.000 0.884 43 K HN 0.563 nan 8.250 nan 0.000 0.478 44 G N 2.448 111.291 108.800 0.072 0.000 2.179 44 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.260 44 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.260 44 G C 0.197 175.133 174.900 0.060 0.000 0.977 44 G CA 0.650 45.784 45.100 0.056 0.000 0.641 44 G HN 0.948 nan 8.290 nan 0.000 0.533 45 T N -3.245 111.363 114.554 0.090 0.000 2.923 45 T HA 0.787 5.137 4.350 -0.001 0.000 0.281 45 T C 1.587 176.301 174.700 0.023 0.000 0.995 45 T CA 0.384 62.529 62.100 0.075 0.000 0.985 45 T CB 1.761 70.743 68.868 0.190 0.000 1.114 45 T HN 1.332 nan 8.240 nan 0.000 0.548 46 A N -0.146 122.615 122.820 -0.099 0.000 2.121 46 A HA 0.155 4.474 4.320 -0.001 0.000 0.218 46 A C 1.655 179.167 177.584 -0.121 0.000 1.154 46 A CA 0.676 52.627 52.037 -0.144 0.000 0.679 46 A CB -1.198 17.656 19.000 -0.243 0.000 0.795 46 A HN 0.756 nan 8.150 nan 0.000 0.458 47 F N 0.018 120.009 119.950 0.068 0.000 2.365 47 F HA -0.056 4.470 4.527 -0.001 0.000 0.300 47 F C 2.112 177.983 175.800 0.119 0.000 1.090 47 F CA 1.247 59.303 58.000 0.094 0.000 1.408 47 F CB -0.323 38.740 39.000 0.104 0.000 1.060 47 F HN 0.401 nan 8.300 nan 0.000 0.534 48 E N 0.082 120.433 120.200 0.251 0.000 2.265 48 E HA -0.113 4.236 4.350 -0.001 0.000 0.196 48 E C 1.973 178.633 176.600 0.100 0.000 0.996 48 E CA 0.891 57.390 56.400 0.164 0.000 0.832 48 E CB -0.315 29.449 29.700 0.107 0.000 0.756 48 E HN 0.345 nan 8.360 nan 0.000 0.491 49 G N 0.508 109.362 108.800 0.090 0.000 3.609 49 G HA2 0.132 4.091 3.960 -0.001 0.000 0.280 49 G HA3 0.132 4.091 3.960 -0.001 0.000 0.280 49 G C -0.310 174.642 174.900 0.086 0.000 1.155 49 G CA -0.348 44.787 45.100 0.058 0.000 0.876 49 G HN -0.045 nan 8.290 nan 0.000 0.535 50 K N 0.456 120.949 120.400 0.155 0.000 2.340 50 K HA 0.500 4.820 4.320 -0.001 0.000 0.244 50 K C 0.174 176.924 176.600 0.250 0.000 0.973 50 K CA -0.614 55.783 56.287 0.184 0.000 0.828 50 K CB 2.013 34.649 32.500 0.228 0.000 1.226 50 K HN 0.183 nan 8.250 nan 0.000 0.437 51 S N 0.747 116.578 115.700 0.218 0.000 2.589 51 S HA 0.016 4.485 4.470 -0.001 0.000 0.265 51 S C 1.157 175.945 174.600 0.313 0.000 1.342 51 S CA -0.535 57.828 58.200 0.271 0.000 1.005 51 S CB 0.531 63.841 63.200 0.184 0.000 0.909 51 S HN 0.624 nan 8.310 nan 0.000 0.555 52 L N 1.048 122.467 121.223 0.327 0.000 2.042 52 L HA -0.039 4.301 4.340 -0.001 0.000 0.210 52 L C 2.296 179.163 176.870 -0.005 0.000 1.076 52 L CA 2.011 56.871 54.840 0.032 0.000 0.749 52 L CB -1.193 40.852 42.059 -0.023 0.000 0.893 52 L HN 0.844 nan 8.230 nan 0.000 0.432 53 E N -0.232 119.989 120.200 0.035 0.000 2.072 53 E HA -0.199 4.151 4.350 -0.001 0.000 0.191 53 E C 2.135 178.706 176.600 -0.048 0.000 0.985 53 E CA 1.493 57.839 56.400 -0.089 0.000 0.801 53 E CB -0.183 29.484 29.700 -0.055 0.000 0.750 53 E HN 0.577 nan 8.360 nan 0.000 0.452 54 E N 0.094 120.317 120.200 0.039 0.000 2.150 54 E HA -0.124 4.226 4.350 -0.001 0.000 0.193 54 E C 1.982 178.645 176.600 0.105 0.000 0.985 54 E CA 0.685 57.126 56.400 0.068 0.000 0.814 54 E CB -0.077 29.686 29.700 0.104 0.000 0.752 54 E HN 0.271 nan 8.360 nan 0.000 0.466 55 I N 0.825 121.461 120.570 0.110 0.000 2.179 55 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 55 I C 2.283 178.401 176.117 0.002 0.000 1.088 55 I CA 1.060 62.419 61.300 0.098 0.000 1.357 55 I CB -0.216 37.785 38.000 0.002 0.000 1.051 55 I HN 0.112 nan 8.210 nan 0.000 0.409 56 I N 0.465 120.985 120.570 -0.084 0.000 2.208 56 I HA -0.297 3.873 4.170 -0.001 0.000 0.245 56 I C 2.427 178.592 176.117 0.079 0.000 1.097 56 I CA 1.514 62.751 61.300 -0.105 0.000 1.363 56 I CB -0.368 37.453 38.000 -0.300 0.000 1.051 56 I HN 0.170 nan 8.210 nan 0.000 0.413 57 R N 0.169 120.681 120.500 0.021 0.000 2.307 57 R HA 0.002 4.341 4.340 -0.001 0.000 0.199 57 R C 1.490 177.835 176.300 0.074 0.000 1.000 57 R CA 1.131 57.251 56.100 0.032 0.000 1.023 57 R CB -0.012 30.278 30.300 -0.017 0.000 0.908 57 R HN 0.410 nan 8.270 nan 0.000 0.473 58 S N -1.343 114.439 115.700 0.137 0.000 2.819 58 S HA 0.137 4.606 4.470 -0.001 0.000 0.249 58 S C 0.253 175.011 174.600 0.263 0.000 1.030 58 S CA -0.647 57.660 58.200 0.179 0.000 1.052 58 S CB 0.557 63.881 63.200 0.206 0.000 1.017 58 S HN 0.118 nan 8.310 nan 0.000 0.576 59 S N 0.961 116.781 115.700 0.201 0.000 2.751 59 S HA 0.832 5.302 4.470 -0.001 0.000 0.310 59 S C -0.741 173.914 174.600 0.092 0.000 1.128 59 S CA -0.726 57.562 58.200 0.147 0.000 0.931 59 S CB 1.771 64.883 63.200 -0.147 0.000 1.177 59 S HN 0.624 nan 8.310 nan 0.000 0.530 60 E N -0.848 119.393 120.200 0.068 0.000 2.456 60 E HA 0.654 5.003 4.350 -0.001 0.000 0.276 60 E C 0.526 177.168 176.600 0.070 0.000 0.981 60 E CA -0.997 55.400 56.400 -0.005 0.000 0.814 60 E CB 0.546 30.230 29.700 -0.026 0.000 1.382 60 E HN 1.341 nan 8.360 nan 0.000 0.459 61 G N 0.118 108.952 108.800 0.056 0.000 2.596 61 G HA2 -0.406 3.554 3.960 -0.001 0.000 0.295 61 G HA3 -0.406 3.554 3.960 -0.001 0.000 0.295 61 G C 0.895 175.874 174.900 0.131 0.000 1.240 61 G CA 0.804 45.957 45.100 0.088 0.000 0.985 61 G HN 1.094 nan 8.290 nan 0.000 0.555 62 G N -1.020 107.838 108.800 0.096 0.000 2.418 62 G HA2 0.082 4.042 3.960 -0.001 0.000 0.217 62 G HA3 0.082 4.042 3.960 -0.001 0.000 0.217 62 G C 1.899 176.829 174.900 0.051 0.000 1.158 62 G CA 2.406 47.559 45.100 0.090 0.000 0.771 62 G HN 1.234 nan 8.290 nan 0.000 0.545 63 V N 0.365 120.275 119.914 -0.007 0.000 2.295 63 V HA -0.147 3.972 4.120 -0.001 0.000 0.246 63 V C 2.313 178.339 176.094 -0.114 0.000 1.049 63 V CA 1.938 64.159 62.300 -0.131 0.000 1.024 63 V CB -0.639 30.971 31.823 -0.355 0.000 0.648 63 V HN 0.400 nan 8.190 nan 0.000 0.447 64 F N 1.705 121.560 119.950 -0.158 0.000 2.102 64 F HA -0.195 4.331 4.527 -0.001 0.000 0.298 64 F C 2.374 178.129 175.800 -0.075 0.000 1.105 64 F CA 2.059 59.984 58.000 -0.125 0.000 1.239 64 F CB -0.387 38.563 39.000 -0.083 0.000 0.991 64 F HN 0.171 nan 8.300 nan 0.000 0.474 65 N N 0.849 119.614 118.700 0.109 0.000 2.104 65 N HA -0.200 4.540 4.740 -0.001 0.000 0.190 65 N C 1.397 176.840 175.510 -0.111 0.000 1.024 65 N CA 1.864 54.943 53.050 0.049 0.000 0.853 65 N CB -0.804 37.800 38.487 0.195 0.000 1.008 65 N HN 0.467 nan 8.380 nan 0.000 0.424 66 N N 0.512 119.178 118.700 -0.057 0.000 2.135 66 N HA 0.033 4.773 4.740 -0.001 0.000 0.186 66 N C 1.776 177.192 175.510 -0.157 0.000 1.027 66 N CA 1.147 54.176 53.050 -0.034 0.000 0.849 66 N CB -0.147 38.386 38.487 0.078 0.000 1.002 66 N HN 0.186 nan 8.380 nan 0.000 0.425 67 A N 0.981 123.660 122.820 -0.234 0.000 1.877 67 A HA -0.023 4.296 4.320 -0.001 0.000 0.216 67 A C 2.271 179.661 177.584 -0.322 0.000 1.186 67 A CA 1.823 53.682 52.037 -0.297 0.000 0.620 67 A CB -1.045 17.752 19.000 -0.339 0.000 0.822 67 A HN 0.335 nan 8.150 nan 0.000 0.443 68 A N -1.425 121.082 122.820 -0.521 0.000 1.930 68 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 68 A C 2.106 179.503 177.584 -0.312 0.000 1.175 68 A CA 1.561 53.287 52.037 -0.519 0.000 0.627 68 A CB -0.424 18.026 19.000 -0.917 0.000 0.815 68 A HN 0.485 nan 8.150 nan 0.000 0.443 69 Q N -0.287 119.300 119.800 -0.355 0.000 2.167 69 Q HA -0.074 4.266 4.340 -0.001 0.000 0.202 69 Q C 2.294 178.211 176.000 -0.139 0.000 0.970 69 Q CA 1.315 56.891 55.803 -0.379 0.000 0.855 69 Q CB -0.568 27.495 28.738 -1.125 0.000 0.911 69 Q HN 0.501 nan 8.270 nan 0.000 0.438 70 V N -0.434 119.442 119.914 -0.063 0.000 2.261 70 V HA -0.240 3.880 4.120 -0.001 0.000 0.246 70 V C 1.865 178.058 176.094 0.164 0.000 1.047 70 V CA 1.902 64.300 62.300 0.164 0.000 1.015 70 V CB -0.655 31.223 31.823 0.092 0.000 0.642 70 V HN 0.448 nan 8.190 nan 0.000 0.446 71 W N 1.277 122.526 121.300 -0.086 0.000 2.355 71 W HA -0.171 4.488 4.660 -0.000 0.000 0.309 71 W C 2.428 178.902 176.519 -0.075 0.000 1.206 71 W CA 1.865 59.178 57.345 -0.055 0.000 1.284 71 W CB -0.256 29.117 29.460 -0.145 0.000 1.145 71 W HN 0.241 nan 8.180 nan 0.000 0.502 72 N N -0.662 118.061 118.700 0.037 0.000 2.166 72 N HA -0.193 4.546 4.740 -0.001 0.000 0.186 72 N C 1.262 176.482 175.510 -0.484 0.000 1.019 72 N CA 1.994 54.822 53.050 -0.369 0.000 0.856 72 N CB -0.952 36.841 38.487 -1.156 0.000 0.993 72 N HN 0.369 nan 8.380 nan 0.000 0.426 73 H N -0.472 118.394 119.070 -0.340 0.000 2.403 73 H HA 0.099 4.654 4.556 -0.001 0.000 0.298 73 H C 1.876 177.020 175.328 -0.307 0.000 1.059 73 H CA 1.465 57.257 56.048 -0.427 0.000 1.363 73 H CB -0.195 29.060 29.762 -0.846 0.000 1.410 73 H HN 0.117 nan 8.280 nan 0.000 0.528 74 T N 0.493 115.086 114.554 0.065 0.000 2.746 74 T HA -0.178 4.171 4.350 -0.001 0.000 0.267 74 T C 1.694 176.399 174.700 0.007 0.000 1.039 74 T CA 1.244 63.491 62.100 0.245 0.000 1.142 74 T CB -0.431 68.536 68.868 0.164 0.000 0.866 74 T HN 0.231 nan 8.240 nan 0.000 0.444 75 F N 0.724 120.477 119.950 -0.329 0.000 2.102 75 F HA -0.112 4.414 4.527 -0.001 0.000 0.298 75 F C 2.171 177.935 175.800 -0.059 0.000 1.105 75 F CA 1.051 58.905 58.000 -0.242 0.000 1.239 75 F CB -0.459 38.295 39.000 -0.409 0.000 0.991 75 F HN 0.156 nan 8.300 nan 0.000 0.474 76 Y N -0.444 119.820 120.300 -0.061 0.000 2.128 76 Y HA -0.295 4.255 4.550 -0.001 0.000 0.284 76 Y C 2.008 177.807 175.900 -0.168 0.000 1.154 76 Y CA 1.924 59.943 58.100 -0.135 0.000 1.149 76 Y CB -1.166 37.146 38.460 -0.247 0.000 0.976 76 Y HN 0.183 nan 8.280 nan 0.000 0.505 77 W N 0.385 121.655 121.300 -0.051 0.000 2.374 77 W HA -0.181 4.479 4.660 -0.000 0.000 0.288 77 W C 2.071 178.438 176.519 -0.253 0.000 1.218 77 W CA 1.067 58.320 57.345 -0.153 0.000 1.245 77 W CB -0.548 28.868 29.460 -0.074 0.000 1.126 77 W HN 0.100 nan 8.180 nan 0.000 0.545 78 N N -0.876 117.655 118.700 -0.282 0.000 2.459 78 N HA -0.093 4.647 4.740 -0.001 0.000 0.181 78 N C 1.123 176.147 175.510 -0.810 0.000 1.046 78 N CA 0.986 53.590 53.050 -0.744 0.000 0.904 78 N CB -0.299 37.282 38.487 -1.510 0.000 0.964 78 N HN 0.042 nan 8.380 nan 0.000 0.444 79 C N 0.506 119.509 119.300 -0.494 0.000 2.522 79 C HA 0.184 4.643 4.460 -0.001 0.000 0.271 79 C C 0.636 175.457 174.990 -0.282 0.000 1.425 79 C CA -0.161 58.721 59.018 -0.227 0.000 1.751 79 C CB -1.508 26.194 27.740 -0.063 0.000 1.775 79 C HN 0.285 nan 8.230 nan 0.000 0.557 80 L N 0.377 121.449 121.223 -0.251 0.000 2.333 80 L HA 0.805 5.144 4.340 -0.001 0.000 0.269 80 L C -0.130 176.590 176.870 -0.250 0.000 1.010 80 L CA -0.196 54.473 54.840 -0.285 0.000 0.818 80 L CB 1.298 43.208 42.059 -0.248 0.000 1.306 80 L HN 0.042 nan 8.230 nan 0.000 0.430 81 A N 2.089 124.705 122.820 -0.341 0.000 2.605 81 A HA 0.787 5.106 4.320 -0.001 0.000 0.294 81 A C -2.907 174.494 177.584 -0.305 0.000 1.062 81 A CA -1.087 50.761 52.037 -0.315 0.000 0.682 81 A CB 1.687 20.603 19.000 -0.140 0.000 1.278 81 A HN 0.401 nan 8.150 nan 0.000 0.410 82 P HA 0.200 nan 4.420 nan 0.000 0.272 82 P C -0.307 176.943 177.300 -0.083 0.000 1.223 82 P CA 0.371 63.382 63.100 -0.147 0.000 0.784 82 P CB 0.103 31.735 31.700 -0.114 0.000 0.923 83 N N -1.168 117.504 118.700 -0.047 0.000 2.738 83 N HA -0.140 4.600 4.740 -0.001 0.000 0.249 83 N C 0.099 175.593 175.510 -0.026 0.000 1.047 83 N CA 0.792 53.828 53.050 -0.023 0.000 0.707 83 N CB -1.390 37.090 38.487 -0.012 0.000 0.937 83 N HN 0.666 nan 8.380 nan 0.000 0.545 84 A N -0.595 122.194 122.820 -0.052 0.000 3.955 84 A HA 0.978 5.298 4.320 -0.001 0.000 0.175 84 A C 1.197 178.758 177.584 -0.039 0.000 0.682 84 A CA 0.299 52.311 52.037 -0.043 0.000 0.834 84 A CB 0.034 18.972 19.000 -0.102 0.000 1.657 84 A HN 1.136 nan 8.150 nan 0.000 0.820 85 G N -1.514 107.236 108.800 -0.083 0.000 2.569 85 G HA2 0.417 4.376 3.960 -0.001 0.000 0.259 85 G HA3 0.417 4.376 3.960 -0.001 0.000 0.259 85 G C 1.592 176.628 174.900 0.226 0.000 1.263 85 G CA 0.953 46.048 45.100 -0.009 0.000 0.928 85 G HN 3.004 nan 8.290 nan 0.000 0.572 86 G N -1.344 107.576 108.800 0.201 0.000 2.752 86 G HA2 0.083 4.043 3.960 -0.001 0.000 0.234 86 G HA3 0.083 4.043 3.960 -0.001 0.000 0.234 86 G C -0.061 174.897 174.900 0.097 0.000 1.367 86 G CA 0.772 45.955 45.100 0.137 0.000 0.879 86 G HN 1.410 nan 8.290 nan 0.000 0.563 87 E N 1.728 121.789 120.200 -0.230 0.000 2.331 87 E HA 0.372 4.721 4.350 -0.001 0.000 0.272 87 E C -1.683 174.373 176.600 -0.907 0.000 1.036 87 E CA -1.130 54.801 56.400 -0.783 0.000 0.864 87 E CB 1.268 30.597 29.700 -0.618 0.000 1.035 87 E HN 0.443 nan 8.360 nan 0.000 0.408 88 P HA 0.096 nan 4.420 nan 0.000 0.274 88 P C -0.396 176.520 177.300 -0.640 0.000 1.256 88 P CA -0.304 62.038 63.100 -1.265 0.000 0.795 88 P CB 1.072 31.741 31.700 -1.718 0.000 1.038 89 T N -1.787 112.522 114.554 -0.408 0.000 2.887 89 T HA 0.595 4.944 4.350 -0.001 0.000 0.292 89 T C 0.068 174.668 174.700 -0.167 0.000 1.087 89 T CA 0.617 62.575 62.100 -0.237 0.000 1.009 89 T CB 0.812 69.581 68.868 -0.165 0.000 1.203 89 T HN 0.841 nan 8.240 nan 0.000 0.518 90 G N 2.101 110.832 108.800 -0.113 0.000 2.566 90 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.280 90 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.280 90 G C 0.933 175.790 174.900 -0.072 0.000 1.225 90 G CA 0.819 45.874 45.100 -0.074 0.000 0.966 90 G HN 0.779 nan 8.290 nan 0.000 0.560 91 K N -0.276 120.097 120.400 -0.046 0.000 2.103 91 K HA -0.041 4.279 4.320 -0.001 0.000 0.207 91 K C 2.811 179.385 176.600 -0.043 0.000 1.048 91 K CA 2.179 58.446 56.287 -0.033 0.000 0.930 91 K CB -0.498 31.994 32.500 -0.013 0.000 0.716 91 K HN 0.382 nan 8.250 nan 0.000 0.444 92 V N 1.192 121.071 119.914 -0.058 0.000 2.255 92 V HA -0.273 3.846 4.120 -0.001 0.000 0.247 92 V C 2.482 178.491 176.094 -0.143 0.000 1.051 92 V CA 2.097 64.350 62.300 -0.078 0.000 1.018 92 V CB -0.802 30.972 31.823 -0.082 0.000 0.641 92 V HN 0.425 nan 8.190 nan 0.000 0.445 93 A N -0.388 122.307 122.820 -0.208 0.000 1.933 93 A HA -0.265 4.055 4.320 -0.001 0.000 0.218 93 A C 2.331 179.858 177.584 -0.094 0.000 1.175 93 A CA 1.909 53.821 52.037 -0.208 0.000 0.628 93 A CB -0.508 18.344 19.000 -0.247 0.000 0.814 93 A HN 0.664 nan 8.150 nan 0.000 0.444 94 E N 0.355 120.512 120.200 -0.073 0.000 2.051 94 E HA -0.156 4.193 4.350 -0.001 0.000 0.192 94 E C 2.111 178.701 176.600 -0.016 0.000 0.991 94 E CA 1.280 57.658 56.400 -0.037 0.000 0.799 94 E CB -0.313 29.366 29.700 -0.035 0.000 0.748 94 E HN 0.474 nan 8.360 nan 0.000 0.449 95 A N 1.248 124.058 122.820 -0.016 0.000 1.930 95 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 95 A C 2.273 179.878 177.584 0.035 0.000 1.175 95 A CA 1.140 53.179 52.037 0.004 0.000 0.627 95 A CB -0.538 18.469 19.000 0.011 0.000 0.815 95 A HN 0.341 nan 8.150 nan 0.000 0.443 96 I N -0.376 120.220 120.570 0.043 0.000 2.202 96 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 96 I C 2.978 179.222 176.117 0.212 0.000 1.091 96 I CA 1.007 62.400 61.300 0.155 0.000 1.368 96 I CB -0.293 37.703 38.000 -0.006 0.000 1.058 96 I HN 0.361 nan 8.210 nan 0.000 0.410 97 A N 0.714 123.600 122.820 0.110 0.000 1.902 97 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 97 A C 2.534 180.156 177.584 0.064 0.000 1.181 97 A CA 1.858 53.954 52.037 0.099 0.000 0.623 97 A CB -0.837 18.192 19.000 0.048 0.000 0.818 97 A HN 0.439 nan 8.150 nan 0.000 0.443 98 A N -0.849 121.985 122.820 0.023 0.000 1.908 98 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 98 A C 2.403 179.951 177.584 -0.060 0.000 1.181 98 A CA 2.211 54.240 52.037 -0.014 0.000 0.627 98 A CB -0.677 18.308 19.000 -0.024 0.000 0.818 98 A HN 0.452 nan 8.150 nan 0.000 0.445 99 S N -2.034 113.591 115.700 -0.126 0.000 2.486 99 S HA 0.198 4.668 4.470 -0.001 0.000 0.220 99 S C 0.747 175.032 174.600 -0.525 0.000 1.011 99 S CA 0.525 58.499 58.200 -0.377 0.000 0.921 99 S CB -0.161 62.670 63.200 -0.615 0.000 0.785 99 S HN 0.540 nan 8.310 nan 0.000 0.517 100 F N 0.220 120.220 119.950 0.084 0.000 2.746 100 F HA 0.407 4.933 4.527 -0.001 0.000 0.320 100 F C 1.722 177.569 175.800 0.079 0.000 1.097 100 F CA 0.158 58.224 58.000 0.110 0.000 1.195 100 F CB 0.422 39.537 39.000 0.192 0.000 1.056 100 F HN 0.248 nan 8.300 nan 0.000 0.562 101 G N 0.686 109.587 108.800 0.169 0.000 3.757 101 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.215 101 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.215 101 G C 0.353 175.328 174.900 0.125 0.000 1.411 101 G CA 0.231 45.402 45.100 0.119 0.000 0.896 101 G HN 0.797 nan 8.290 nan 0.000 0.581 102 S N -1.352 114.447 115.700 0.165 0.000 2.643 102 S HA 0.656 5.125 4.470 -0.001 0.000 0.270 102 S C 0.325 175.041 174.600 0.194 0.000 1.166 102 S CA 0.403 58.691 58.200 0.147 0.000 0.815 102 S CB 1.178 64.434 63.200 0.094 0.000 1.139 102 S HN 1.295 nan 8.310 nan 0.000 0.472 103 F N 1.836 121.806 119.950 0.033 0.000 2.134 103 F HA 0.139 4.666 4.527 -0.001 0.000 0.299 103 F C 2.538 178.340 175.800 0.002 0.000 1.097 103 F CA 2.093 60.112 58.000 0.031 0.000 1.264 103 F CB -0.963 37.998 39.000 -0.064 0.000 1.001 103 F HN 0.824 nan 8.300 nan 0.000 0.479 104 A N -0.086 122.657 122.820 -0.129 0.000 1.940 104 A HA -0.211 4.109 4.320 -0.001 0.000 0.219 104 A C 1.959 179.388 177.584 -0.257 0.000 1.176 104 A CA 2.111 53.995 52.037 -0.254 0.000 0.631 104 A CB -0.949 17.994 19.000 -0.094 0.000 0.814 104 A HN 0.451 nan 8.150 nan 0.000 0.446 105 D N -1.252 119.080 120.400 -0.114 0.000 2.123 105 D HA -0.077 4.562 4.640 -0.001 0.000 0.200 105 D C 1.606 177.838 176.300 -0.112 0.000 0.976 105 D CA 1.162 55.127 54.000 -0.057 0.000 0.831 105 D CB -0.489 40.353 40.800 0.070 0.000 0.974 105 D HN 0.480 nan 8.370 nan 0.000 0.469 106 F N 2.204 121.987 119.950 -0.278 0.000 2.095 106 F HA -0.181 4.346 4.527 -0.001 0.000 0.298 106 F C 2.130 177.645 175.800 -0.475 0.000 1.104 106 F CA 1.593 59.266 58.000 -0.544 0.000 1.232 106 F CB -0.186 38.469 39.000 -0.575 0.000 0.987 106 F HN -0.205 nan 8.300 nan 0.000 0.475 107 K N 0.414 120.180 120.400 -1.056 0.000 2.057 107 K HA -0.138 4.181 4.320 -0.001 0.000 0.207 107 K C 2.271 178.476 176.600 -0.658 0.000 1.049 107 K CA 1.360 56.875 56.287 -1.285 0.000 0.931 107 K CB -0.556 31.025 32.500 -1.532 0.000 0.714 107 K HN 0.341 nan 8.250 nan 0.000 0.440 108 A N 1.004 123.557 122.820 -0.444 0.000 1.883 108 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 108 A C 2.075 179.570 177.584 -0.147 0.000 1.186 108 A CA 1.738 53.639 52.037 -0.226 0.000 0.624 108 A CB -0.627 18.277 19.000 -0.160 0.000 0.822 108 A HN 0.504 nan 8.150 nan 0.000 0.444 109 Q N -2.041 117.660 119.800 -0.165 0.000 2.079 109 Q HA -0.133 4.206 4.340 -0.001 0.000 0.200 109 Q C 1.957 177.923 176.000 -0.057 0.000 0.974 109 Q CA 1.562 57.319 55.803 -0.077 0.000 0.840 109 Q CB -0.276 28.449 28.738 -0.022 0.000 0.898 109 Q HN 0.724 nan 8.270 nan 0.000 0.430 110 F N 1.216 120.978 119.950 -0.314 0.000 2.102 110 F HA -0.237 4.290 4.527 -0.001 0.000 0.298 110 F C 2.275 178.038 175.800 -0.063 0.000 1.105 110 F CA 1.716 59.601 58.000 -0.191 0.000 1.239 110 F CB -0.350 38.451 39.000 -0.332 0.000 0.991 110 F HN -0.035 nan 8.300 nan 0.000 0.474 111 T N -0.458 114.246 114.554 0.249 0.000 2.684 111 T HA -0.280 4.070 4.350 -0.001 0.000 0.267 111 T C 1.479 176.176 174.700 -0.005 0.000 1.036 111 T CA 1.913 64.116 62.100 0.173 0.000 1.148 111 T CB -0.571 68.412 68.868 0.191 0.000 0.863 111 T HN 0.382 nan 8.240 nan 0.000 0.436 112 D N 0.819 121.204 120.400 -0.025 0.000 2.097 112 D HA -0.030 4.609 4.640 -0.001 0.000 0.195 112 D C 2.245 178.506 176.300 -0.065 0.000 0.989 112 D CA 1.199 55.176 54.000 -0.039 0.000 0.827 112 D CB -0.307 40.477 40.800 -0.028 0.000 0.966 112 D HN 0.337 nan 8.370 nan 0.000 0.456 113 A N 0.465 123.227 122.820 -0.097 0.000 1.908 113 A HA -0.023 4.296 4.320 -0.001 0.000 0.218 113 A C 2.365 179.844 177.584 -0.175 0.000 1.181 113 A CA 2.283 54.248 52.037 -0.121 0.000 0.627 113 A CB -1.134 17.776 19.000 -0.150 0.000 0.818 113 A HN 0.337 nan 8.150 nan 0.000 0.445 114 A N -0.202 122.453 122.820 -0.275 0.000 1.902 114 A HA -0.067 4.253 4.320 -0.001 0.000 0.217 114 A C 2.122 179.604 177.584 -0.170 0.000 1.181 114 A CA 1.524 53.389 52.037 -0.287 0.000 0.623 114 A CB -0.585 18.190 19.000 -0.376 0.000 0.818 114 A HN 0.496 nan 8.150 nan 0.000 0.443 115 I N -0.869 119.627 120.570 -0.123 0.000 2.315 115 I HA -0.216 3.953 4.170 -0.001 0.000 0.248 115 I C 2.127 178.219 176.117 -0.042 0.000 1.117 115 I CA 1.427 62.678 61.300 -0.082 0.000 1.404 115 I CB -0.141 37.824 38.000 -0.059 0.000 1.071 115 I HN 0.236 nan 8.210 nan 0.000 0.419 116 K N 0.286 120.668 120.400 -0.031 0.000 2.459 116 K HA -0.019 4.300 4.320 -0.001 0.000 0.193 116 K C 0.591 177.215 176.600 0.039 0.000 1.030 116 K CA -0.089 56.206 56.287 0.013 0.000 1.026 116 K CB -0.130 32.373 32.500 0.005 0.000 0.809 116 K HN 0.090 nan 8.250 nan 0.000 0.504 117 N N 1.598 120.294 118.700 -0.006 0.000 2.406 117 N HA -0.080 4.659 4.740 -0.001 0.000 0.274 117 N C -1.111 174.409 175.510 0.018 0.000 1.249 117 N CA -0.013 53.039 53.050 0.003 0.000 0.951 117 N CB -0.153 38.299 38.487 -0.058 0.000 1.241 117 N HN -0.058 nan 8.380 nan 0.000 0.485 118 F N 3.896 123.803 119.950 -0.071 0.000 2.543 118 F HA 0.370 4.897 4.527 -0.001 0.000 0.375 118 F C 1.427 177.157 175.800 -0.116 0.000 1.075 118 F CA 1.345 59.297 58.000 -0.079 0.000 1.225 118 F CB -0.065 38.900 39.000 -0.060 0.000 1.099 118 F HN 0.723 nan 8.300 nan 0.000 0.561 119 G N 3.559 111.865 108.800 -0.823 0.000 2.498 119 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.245 119 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.245 119 G C -0.637 173.936 174.900 -0.546 0.000 1.204 119 G CA -0.344 44.345 45.100 -0.685 0.000 0.933 119 G HN 0.838 nan 8.290 nan 0.000 0.574 120 S N 0.651 115.959 115.700 -0.654 0.000 2.554 120 S HA 0.797 5.266 4.470 -0.001 0.000 0.278 120 S C 0.709 174.886 174.600 -0.705 0.000 1.242 120 S CA 0.829 58.419 58.200 -1.016 0.000 1.051 120 S CB 1.188 63.243 63.200 -1.909 0.000 0.986 120 S HN 2.201 nan 8.310 nan 0.000 0.502 121 G N 0.822 109.275 108.800 -0.578 0.000 2.335 121 G HA2 0.477 4.436 3.960 -0.001 0.000 0.291 121 G HA3 0.477 4.436 3.960 -0.001 0.000 0.291 121 G C -2.622 172.106 174.900 -0.286 0.000 1.261 121 G CA -0.849 44.171 45.100 -0.132 0.000 0.871 121 G HN 0.572 nan 8.290 nan 0.000 0.491 122 W N -0.670 120.627 121.300 -0.005 0.000 3.217 122 W HA 0.670 5.329 4.660 -0.001 0.000 0.323 122 W C -0.460 175.880 176.519 -0.299 0.000 1.216 122 W CA -0.555 56.649 57.345 -0.235 0.000 1.194 122 W CB 2.453 31.746 29.460 -0.279 0.000 1.397 122 W HN 0.507 nan 8.180 nan 0.000 0.537 123 T N 1.572 115.938 114.554 -0.314 0.000 2.841 123 T HA 0.522 4.872 4.350 -0.001 0.000 0.283 123 T C -1.510 172.995 174.700 -0.324 0.000 1.000 123 T CA -0.471 61.445 62.100 -0.307 0.000 0.977 123 T CB 0.854 69.395 68.868 -0.544 0.000 0.979 123 T HN 0.255 nan 8.240 nan 0.000 0.446 124 W N 2.322 123.699 121.300 0.129 0.000 2.819 124 W HA 0.688 5.347 4.660 -0.001 0.000 0.337 124 W C -0.859 175.958 176.519 0.498 0.000 1.077 124 W CA -0.998 56.560 57.345 0.355 0.000 1.226 124 W CB 1.064 30.662 29.460 0.231 0.000 1.419 124 W HN 0.386 nan 8.180 nan 0.000 0.502 125 L N 4.901 126.648 121.223 0.872 0.000 2.275 125 L HA 0.776 5.115 4.340 -0.001 0.000 0.288 125 L C -0.391 176.805 176.870 0.542 0.000 1.046 125 L CA -0.804 54.470 54.840 0.723 0.000 0.805 125 L CB 0.438 42.902 42.059 0.675 0.000 1.193 125 L HN 0.329 nan 8.230 nan 0.000 0.426 126 V N 2.063 122.225 119.914 0.412 0.000 3.074 126 V HA 0.649 4.769 4.120 -0.001 0.000 0.314 126 V C -0.678 175.541 176.094 0.209 0.000 1.117 126 V CA -1.064 61.395 62.300 0.265 0.000 1.014 126 V CB 1.713 33.629 31.823 0.155 0.000 1.057 126 V HN 0.831 nan 8.190 nan 0.000 0.438 127 K N 2.521 123.005 120.400 0.140 0.000 2.293 127 K HA 0.423 4.742 4.320 -0.001 0.000 0.267 127 K C -0.465 176.171 176.600 0.060 0.000 1.010 127 K CA -0.569 55.777 56.287 0.098 0.000 0.875 127 K CB 0.880 33.430 32.500 0.083 0.000 1.106 127 K HN 0.870 nan 8.250 nan 0.000 0.450 128 N N 1.027 119.756 118.700 0.048 0.000 2.399 128 N HA -0.050 4.689 4.740 -0.001 0.000 0.250 128 N C 1.151 176.668 175.510 0.011 0.000 1.272 128 N CA 0.180 53.244 53.050 0.024 0.000 0.928 128 N CB 1.210 39.709 38.487 0.020 0.000 1.158 128 N HN 0.719 nan 8.380 nan 0.000 0.463 129 S N -0.030 115.671 115.700 0.001 0.000 2.387 129 S HA -0.230 4.239 4.470 -0.001 0.000 0.230 129 S C 1.070 175.670 174.600 0.000 0.000 1.035 129 S CA 1.562 59.761 58.200 -0.002 0.000 1.014 129 S CB -0.327 62.868 63.200 -0.008 0.000 0.836 129 S HN 0.761 nan 8.310 nan 0.000 0.466 130 D N 0.870 121.269 120.400 -0.001 0.000 2.348 130 D HA 0.136 4.776 4.640 -0.001 0.000 0.216 130 D C 1.531 177.830 176.300 -0.003 0.000 0.970 130 D CA 0.958 54.956 54.000 -0.003 0.000 0.889 130 D CB -0.710 40.087 40.800 -0.006 0.000 0.912 130 D HN 0.691 nan 8.370 nan 0.000 0.524 131 G N -0.060 108.741 108.800 0.002 0.000 2.213 131 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.226 131 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.226 131 G C 0.195 175.094 174.900 -0.002 0.000 0.992 131 G CA -0.093 45.009 45.100 0.003 0.000 0.632 131 G HN 0.306 nan 8.290 nan 0.000 0.511 132 K N 0.993 121.385 120.400 -0.013 0.000 2.185 132 K HA 0.584 4.904 4.320 -0.001 0.000 0.271 132 K C 0.910 177.500 176.600 -0.017 0.000 1.013 132 K CA -0.379 55.885 56.287 -0.038 0.000 0.943 132 K CB 1.143 33.607 32.500 -0.060 0.000 0.998 132 K HN 0.347 nan 8.250 nan 0.000 0.468 133 L N 1.162 122.359 121.223 -0.043 0.000 2.399 133 L HA 0.559 4.898 4.340 -0.001 0.000 0.266 133 L C 0.327 177.236 176.870 0.066 0.000 1.114 133 L CA -0.645 54.233 54.840 0.063 0.000 0.804 133 L CB 1.202 43.365 42.059 0.174 0.000 1.146 133 L HN 0.689 nan 8.230 nan 0.000 0.451 134 A N 2.678 125.677 122.820 0.300 0.000 2.606 134 A HA 0.738 5.058 4.320 -0.001 0.000 0.293 134 A C -1.157 176.740 177.584 0.521 0.000 1.082 134 A CA -0.541 51.718 52.037 0.370 0.000 0.685 134 A CB 1.425 20.543 19.000 0.196 0.000 1.284 134 A HN 0.577 nan 8.150 nan 0.000 0.408 135 I N 1.193 122.071 120.570 0.513 0.000 2.354 135 I HA 0.533 4.702 4.170 -0.001 0.000 0.292 135 I C -0.804 175.484 176.117 0.286 0.000 0.989 135 I CA -0.796 60.765 61.300 0.435 0.000 1.188 135 I CB 1.677 39.905 38.000 0.379 0.000 1.342 135 I HN 0.316 nan 8.210 nan 0.000 0.457 136 V N 4.888 124.976 119.914 0.291 0.000 2.789 136 V HA 0.422 4.542 4.120 -0.001 0.000 0.311 136 V C -0.285 175.983 176.094 0.291 0.000 1.073 136 V CA -0.428 62.014 62.300 0.235 0.000 0.921 136 V CB 2.376 34.314 31.823 0.193 0.000 1.009 136 V HN 0.743 nan 8.190 nan 0.000 0.426 137 S N 2.259 118.085 115.700 0.211 0.000 2.501 137 S HA 0.801 5.271 4.470 -0.001 0.000 0.301 137 S C -0.062 174.699 174.600 0.268 0.000 1.096 137 S CA -0.612 57.726 58.200 0.231 0.000 1.063 137 S CB 1.881 65.138 63.200 0.095 0.000 1.042 137 S HN 0.979 nan 8.310 nan 0.000 0.494 138 T N -0.989 113.792 114.554 0.379 0.000 2.930 138 T HA 0.730 5.080 4.350 -0.001 0.000 0.290 138 T C -0.279 174.596 174.700 0.291 0.000 1.052 138 T CA -0.827 61.471 62.100 0.330 0.000 1.017 138 T CB 1.679 70.806 68.868 0.430 0.000 1.137 138 T HN 0.405 nan 8.240 nan 0.000 0.511 139 S N 0.658 116.491 115.700 0.222 0.000 2.509 139 S HA 0.494 4.963 4.470 -0.001 0.000 0.297 139 S C 0.734 175.472 174.600 0.230 0.000 1.118 139 S CA -0.108 58.182 58.200 0.149 0.000 1.074 139 S CB -0.293 62.957 63.200 0.083 0.000 1.038 139 S HN 1.068 nan 8.310 nan 0.000 0.498 140 N N 1.664 120.456 118.700 0.153 0.000 1.758 140 N HA -0.344 4.396 4.740 -0.001 0.000 0.152 140 N C 0.835 176.789 175.510 0.739 0.000 0.558 140 N CA 1.545 54.780 53.050 0.308 0.000 1.229 140 N CB -1.471 37.141 38.487 0.209 0.000 1.337 140 N HN 0.818 nan 8.380 nan 0.000 0.432 141 A N 1.095 124.254 122.820 0.565 0.000 2.345 141 A HA 0.443 4.763 4.320 -0.001 0.000 0.225 141 A C 0.943 178.712 177.584 0.308 0.000 1.243 141 A CA 0.621 52.911 52.037 0.422 0.000 0.875 141 A CB -0.327 18.784 19.000 0.184 0.000 0.929 141 A HN 0.658 nan 8.150 nan 0.000 0.502 142 G N -0.367 108.669 108.800 0.393 0.000 2.391 142 G HA2 0.377 4.336 3.960 -0.001 0.000 0.234 142 G HA3 0.377 4.336 3.960 -0.001 0.000 0.234 142 G C -0.030 174.955 174.900 0.141 0.000 1.284 142 G CA 1.034 46.314 45.100 0.300 0.000 0.873 142 G HN 0.401 nan 8.290 nan 0.000 0.549 143 T N 1.917 116.429 114.554 -0.070 0.000 2.923 143 T HA 0.541 4.891 4.350 -0.001 0.000 0.311 143 T C -1.911 172.422 174.700 -0.611 0.000 1.183 143 T CA -1.269 60.541 62.100 -0.483 0.000 1.020 143 T CB 2.068 70.639 68.868 -0.495 0.000 1.165 143 T HN 0.154 nan 8.240 nan 0.000 0.482 144 P HA 0.064 nan 4.420 nan 0.000 0.223 144 P C 1.586 178.595 177.300 -0.485 0.000 1.144 144 P CA 0.679 63.401 63.100 -0.630 0.000 0.783 144 P CB 0.032 31.325 31.700 -0.678 0.000 0.771 145 L N -0.905 119.958 121.223 -0.600 0.000 2.261 145 L HA -0.128 4.212 4.340 -0.001 0.000 0.216 145 L C 1.851 178.536 176.870 -0.309 0.000 1.114 145 L CA 1.875 56.412 54.840 -0.506 0.000 0.777 145 L CB -1.393 40.229 42.059 -0.728 0.000 0.910 145 L HN 0.174 nan 8.230 nan 0.000 0.440 146 T N -4.451 109.964 114.554 -0.232 0.000 3.194 146 T HA 0.038 4.387 4.350 -0.001 0.000 0.251 146 T C 0.741 175.365 174.700 -0.127 0.000 1.132 146 T CA 0.319 62.340 62.100 -0.132 0.000 1.028 146 T CB -0.506 68.320 68.868 -0.069 0.000 0.976 146 T HN 0.410 nan 8.240 nan 0.000 0.535 147 T N -2.131 112.332 114.554 -0.152 0.000 2.773 147 T HA 0.472 4.821 4.350 -0.001 0.000 0.278 147 T C -0.200 174.435 174.700 -0.109 0.000 1.011 147 T CA -0.628 61.402 62.100 -0.116 0.000 1.014 147 T CB 1.384 70.183 68.868 -0.114 0.000 1.293 147 T HN -0.183 nan 8.240 nan 0.000 0.554 148 D N 0.649 121.002 120.400 -0.079 0.000 2.347 148 D HA 0.341 4.981 4.640 -0.001 0.000 0.215 148 D C 0.941 177.205 176.300 -0.062 0.000 0.976 148 D CA 0.522 54.484 54.000 -0.062 0.000 0.884 148 D CB -0.326 40.449 40.800 -0.040 0.000 0.915 148 D HN 0.825 nan 8.370 nan 0.000 0.526 149 A N -0.136 122.637 122.820 -0.077 0.000 2.322 149 A HA 0.474 4.794 4.320 -0.001 0.000 0.269 149 A C 0.354 177.891 177.584 -0.078 0.000 1.094 149 A CA -0.223 51.779 52.037 -0.058 0.000 0.807 149 A CB 0.543 19.510 19.000 -0.054 0.000 1.047 149 A HN 0.012 nan 8.150 nan 0.000 0.487 150 T N 4.056 118.595 114.554 -0.024 0.000 2.749 150 T HA 0.504 4.853 4.350 -0.001 0.000 0.287 150 T C -2.651 172.074 174.700 0.042 0.000 0.970 150 T CA -0.825 61.272 62.100 -0.004 0.000 0.980 150 T CB 0.970 69.860 68.868 0.037 0.000 0.924 150 T HN 0.437 nan 8.240 nan 0.000 0.456 151 P HA 0.235 nan 4.420 nan 0.000 0.271 151 P C 0.103 177.641 177.300 0.397 0.000 1.220 151 P CA -0.098 63.070 63.100 0.114 0.000 0.768 151 P CB 0.674 32.255 31.700 -0.198 0.000 0.848 152 L N 1.881 123.421 121.223 0.527 0.000 2.653 152 L HA 0.374 4.713 4.340 -0.001 0.000 0.230 152 L C 0.360 177.556 176.870 0.544 0.000 1.055 152 L CA 0.199 55.322 54.840 0.471 0.000 0.880 152 L CB 0.163 42.410 42.059 0.313 0.000 1.195 152 L HN 0.264 nan 8.230 nan 0.000 0.492 153 L N -0.886 120.762 121.223 0.708 0.000 2.505 153 L HA 0.649 4.988 4.340 -0.001 0.000 0.259 153 L C -1.000 176.313 176.870 0.738 0.000 0.952 153 L CA 0.141 55.347 54.840 0.609 0.000 0.840 153 L CB 2.374 44.674 42.059 0.401 0.000 1.358 153 L HN -0.168 nan 8.230 nan 0.000 0.409 154 T N 2.458 117.372 114.554 0.599 0.000 2.883 154 T HA 0.750 5.099 4.350 -0.001 0.000 0.301 154 T C -2.017 172.847 174.700 0.274 0.000 1.158 154 T CA -0.324 61.932 62.100 0.260 0.000 1.007 154 T CB 1.692 70.394 68.868 -0.277 0.000 1.186 154 T HN 0.700 nan 8.240 nan 0.000 0.499 155 V N 2.818 122.719 119.914 -0.021 0.000 2.638 155 V HA 0.538 4.657 4.120 -0.001 0.000 0.306 155 V C -1.112 174.793 176.094 -0.316 0.000 1.052 155 V CA -0.791 61.368 62.300 -0.235 0.000 0.885 155 V CB 1.911 33.203 31.823 -0.886 0.000 0.999 155 V HN 0.978 nan 8.190 nan 0.000 0.424 156 D N 4.286 124.342 120.400 -0.573 0.000 2.339 156 D HA 0.220 4.859 4.640 -0.001 0.000 0.256 156 D C 0.644 176.619 176.300 -0.541 0.000 1.214 156 D CA 0.266 53.594 54.000 -1.120 0.000 0.877 156 D CB 1.691 41.544 40.800 -1.580 0.000 1.111 156 D HN 0.543 nan 8.370 nan 0.000 0.478 157 V N 1.422 121.050 119.914 -0.477 0.000 3.214 157 V HA 0.354 4.473 4.120 -0.001 0.000 0.330 157 V C 0.293 176.258 176.094 -0.216 0.000 1.403 157 V CA -1.029 61.175 62.300 -0.159 0.000 1.143 157 V CB -1.185 30.565 31.823 -0.122 0.000 1.098 157 V HN 0.290 nan 8.190 nan 0.000 0.463 158 W N 1.854 122.721 121.300 -0.721 0.000 2.314 158 W HA 0.214 4.874 4.660 -0.000 0.000 0.339 158 W C 1.576 177.575 176.519 -0.867 0.000 1.293 158 W CA 0.391 57.257 57.345 -0.798 0.000 1.288 158 W CB 0.205 28.961 29.460 -1.173 0.000 1.186 158 W HN 0.296 nan 8.180 nan 0.000 0.566 159 E N 0.811 120.656 120.200 -0.592 0.000 2.209 159 E HA -0.285 4.065 4.350 -0.001 0.000 0.196 159 E C 1.988 178.126 176.600 -0.770 0.000 0.993 159 E CA 1.552 57.437 56.400 -0.859 0.000 0.819 159 E CB -0.237 29.113 29.700 -0.582 0.000 0.745 159 E HN 0.662 nan 8.360 nan 0.000 0.477 160 H N -0.803 117.988 119.070 -0.465 0.000 2.489 160 H HA 0.082 4.637 4.556 -0.001 0.000 0.293 160 H C 1.875 176.875 175.328 -0.546 0.000 1.066 160 H CA 0.770 56.549 56.048 -0.448 0.000 1.305 160 H CB -0.050 29.366 29.762 -0.577 0.000 1.386 160 H HN 0.117 nan 8.280 nan 0.000 0.551 161 A N 1.239 123.730 122.820 -0.549 0.000 2.015 161 A HA -0.124 4.196 4.320 -0.001 0.000 0.219 161 A C 1.580 179.036 177.584 -0.213 0.000 1.163 161 A CA 1.241 53.069 52.037 -0.347 0.000 0.646 161 A CB -0.635 18.176 19.000 -0.315 0.000 0.806 161 A HN 0.769 nan 8.150 nan 0.000 0.448 162 Y N -7.337 112.753 120.300 -0.349 0.000 2.590 162 Y HA 0.401 4.950 4.550 -0.001 0.000 0.263 162 Y C 1.484 177.376 175.900 -0.013 0.000 1.069 162 Y CA -0.691 57.260 58.100 -0.249 0.000 1.242 162 Y CB -0.268 37.788 38.460 -0.674 0.000 1.357 162 Y HN 0.024 nan 8.280 nan 0.000 0.556 163 Y N 1.556 121.671 120.300 -0.309 0.000 2.274 163 Y HA -0.103 4.447 4.550 -0.001 0.000 0.290 163 Y C 2.035 177.897 175.900 -0.064 0.000 1.145 163 Y CA 1.748 59.751 58.100 -0.163 0.000 1.203 163 Y CB -0.116 38.191 38.460 -0.254 0.000 0.984 163 Y HN 0.212 nan 8.280 nan 0.000 0.533 164 I N -0.485 120.099 120.570 0.024 0.000 2.315 164 I HA -0.282 3.887 4.170 -0.001 0.000 0.248 164 I C 1.486 177.541 176.117 -0.103 0.000 1.117 164 I CA 1.540 62.825 61.300 -0.024 0.000 1.404 164 I CB -0.207 37.801 38.000 0.014 0.000 1.071 164 I HN 0.157 nan 8.210 nan 0.000 0.419 165 D N -0.708 119.611 120.400 -0.135 0.000 2.277 165 D HA -0.042 4.597 4.640 -0.001 0.000 0.209 165 D C 1.272 177.143 176.300 -0.714 0.000 0.970 165 D CA 1.215 54.964 54.000 -0.418 0.000 0.874 165 D CB 0.236 40.741 40.800 -0.492 0.000 0.982 165 D HN 0.362 nan 8.370 nan 0.000 0.504 166 Y N -0.070 120.209 120.300 -0.035 0.000 2.471 166 Y HA 0.223 4.772 4.550 -0.001 0.000 0.249 166 Y C 1.147 176.956 175.900 -0.151 0.000 1.116 166 Y CA -0.518 57.557 58.100 -0.041 0.000 1.240 166 Y CB 0.617 39.104 38.460 0.045 0.000 1.251 166 Y HN -0.316 nan 8.280 nan 0.000 0.527 167 R N 0.632 120.947 120.500 -0.308 0.000 3.772 167 R HA -0.365 3.974 4.340 -0.001 0.000 0.480 167 R C 1.178 177.129 176.300 -0.581 0.000 0.241 167 R CA 1.965 57.541 56.100 -0.873 0.000 1.508 167 R CB -1.679 28.331 30.300 -0.485 0.000 0.956 167 R HN 0.664 nan 8.270 nan 0.000 0.583 168 N N 0.786 119.351 118.700 -0.224 0.000 2.515 168 N HA 0.150 4.890 4.740 -0.001 0.000 0.185 168 N C 0.549 176.116 175.510 0.095 0.000 1.109 168 N CA 0.872 53.985 53.050 0.104 0.000 0.903 168 N CB 0.163 38.714 38.487 0.106 0.000 0.969 168 N HN 0.569 nan 8.380 nan 0.000 0.450 169 A N 1.105 123.954 122.820 0.048 0.000 3.091 169 A HA 0.187 4.507 4.320 -0.001 0.000 0.264 169 A C 1.461 178.968 177.584 -0.128 0.000 1.673 169 A CA -0.610 51.433 52.037 0.009 0.000 1.362 169 A CB -0.580 18.462 19.000 0.071 0.000 1.137 169 A HN 0.355 nan 8.150 nan 0.000 0.617 170 R N 0.972 121.285 120.500 -0.312 0.000 2.139 170 R HA -0.149 4.190 4.340 -0.001 0.000 0.243 170 R C -1.068 175.056 176.300 -0.293 0.000 1.145 170 R CA 2.122 57.852 56.100 -0.617 0.000 0.976 170 R CB -0.748 29.229 30.300 -0.538 0.000 0.866 170 R HN 0.456 nan 8.270 nan 0.000 0.449 171 P HA -0.066 nan 4.420 nan 0.000 0.217 171 P C 1.040 178.292 177.300 -0.080 0.000 1.150 171 P CA 1.704 64.751 63.100 -0.089 0.000 0.832 171 P CB -0.264 31.414 31.700 -0.037 0.000 0.787 172 G N -0.932 107.820 108.800 -0.079 0.000 2.421 172 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.216 172 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.216 172 G C 1.577 176.256 174.900 -0.369 0.000 1.171 172 G CA 0.647 45.717 45.100 -0.051 0.000 0.775 172 G HN 0.210 nan 8.290 nan 0.000 0.543 173 Y N 0.904 120.646 120.300 -0.930 0.000 2.128 173 Y HA -0.092 4.457 4.550 -0.001 0.000 0.284 173 Y C 2.455 178.142 175.900 -0.355 0.000 1.154 173 Y CA 1.101 58.606 58.100 -0.991 0.000 1.149 173 Y CB -0.283 37.731 38.460 -0.743 0.000 0.976 173 Y HN 0.064 nan 8.280 nan 0.000 0.505 174 L N 0.826 121.793 121.223 -0.426 0.000 2.093 174 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 174 L C 2.484 179.303 176.870 -0.085 0.000 1.085 174 L CA 2.067 56.682 54.840 -0.375 0.000 0.755 174 L CB -1.251 40.690 42.059 -0.197 0.000 0.904 174 L HN 0.450 nan 8.230 nan 0.000 0.435 175 E N -0.687 119.538 120.200 0.041 0.000 2.077 175 E HA -0.242 4.108 4.350 -0.001 0.000 0.193 175 E C 1.974 178.623 176.600 0.082 0.000 0.989 175 E CA 1.094 57.591 56.400 0.160 0.000 0.800 175 E CB 0.021 29.774 29.700 0.088 0.000 0.746 175 E HN 0.569 nan 8.360 nan 0.000 0.452 176 H N -1.054 118.022 119.070 0.010 0.000 2.495 176 H HA -0.088 4.468 4.556 -0.001 0.000 0.287 176 H C 1.939 177.217 175.328 -0.084 0.000 1.033 176 H CA 0.964 57.050 56.048 0.063 0.000 1.307 176 H CB -0.115 29.789 29.762 0.236 0.000 1.401 176 H HN 0.263 nan 8.280 nan 0.000 0.555 177 F N 0.524 120.298 119.950 -0.293 0.000 2.161 177 F HA -0.229 4.298 4.527 -0.001 0.000 0.300 177 F C 1.751 177.266 175.800 -0.473 0.000 1.089 177 F CA 1.268 58.974 58.000 -0.490 0.000 1.282 177 F CB -0.580 37.934 39.000 -0.810 0.000 1.010 177 F HN 0.027 nan 8.300 nan 0.000 0.485 178 W N 0.184 121.365 121.300 -0.197 0.000 2.421 178 W HA -0.046 4.613 4.660 -0.001 0.000 0.270 178 W C 2.441 178.790 176.519 -0.284 0.000 1.233 178 W CA 0.930 58.127 57.345 -0.247 0.000 1.226 178 W CB -0.553 28.886 29.460 -0.033 0.000 1.121 178 W HN 0.101 nan 8.180 nan 0.000 0.579 179 A N -0.491 122.228 122.820 -0.170 0.000 2.167 179 A HA 0.033 4.353 4.320 -0.001 0.000 0.214 179 A C 1.707 179.055 177.584 -0.392 0.000 1.151 179 A CA 0.792 52.646 52.037 -0.305 0.000 0.735 179 A CB -0.454 18.185 19.000 -0.603 0.000 0.802 179 A HN 0.354 nan 8.150 nan 0.000 0.467 180 L N -0.565 120.383 121.223 -0.458 0.000 2.638 180 L HA 0.139 4.479 4.340 -0.001 0.000 0.232 180 L C 0.050 176.607 176.870 -0.521 0.000 1.099 180 L CA -0.241 54.338 54.840 -0.436 0.000 0.883 180 L CB 0.393 42.223 42.059 -0.381 0.000 1.136 180 L HN 0.009 nan 8.230 nan 0.000 0.492 181 V N 1.553 121.051 119.914 -0.693 0.000 2.557 181 V HA -0.159 3.961 4.120 -0.001 0.000 0.301 181 V C 0.650 176.298 176.094 -0.743 0.000 1.026 181 V CA 0.400 62.163 62.300 -0.896 0.000 1.137 181 V CB 0.415 31.483 31.823 -1.259 0.000 0.917 181 V HN 0.374 nan 8.190 nan 0.000 0.484 182 N N 3.967 122.344 118.700 -0.539 0.000 2.663 182 N HA 0.110 4.849 4.740 -0.001 0.000 0.250 182 N C 0.614 176.011 175.510 -0.188 0.000 1.129 182 N CA -0.433 52.452 53.050 -0.275 0.000 0.995 182 N CB 0.214 38.610 38.487 -0.152 0.000 1.324 182 N HN 0.760 nan 8.380 nan 0.000 0.512 183 W N 1.440 122.738 121.300 -0.003 0.000 2.421 183 W HA -0.077 4.583 4.660 -0.001 0.000 0.270 183 W C 1.843 178.376 176.519 0.023 0.000 1.233 183 W CA -0.283 57.065 57.345 0.006 0.000 1.226 183 W CB 0.284 29.724 29.460 -0.034 0.000 1.121 183 W HN 0.528 nan 8.180 nan 0.000 0.579 184 E N -0.258 120.070 120.200 0.213 0.000 2.110 184 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 184 E C 1.723 178.431 176.600 0.180 0.000 0.988 184 E CA 1.097 57.594 56.400 0.161 0.000 0.804 184 E CB -0.871 28.900 29.700 0.119 0.000 0.745 184 E HN 0.294 nan 8.360 nan 0.000 0.458 185 F N 0.262 120.213 119.950 0.003 0.000 2.163 185 F HA -0.131 4.396 4.527 -0.001 0.000 0.297 185 F C 2.013 177.821 175.800 0.013 0.000 1.094 185 F CA 0.745 58.727 58.000 -0.032 0.000 1.290 185 F CB -0.340 38.584 39.000 -0.126 0.000 1.017 185 F HN -0.155 nan 8.300 nan 0.000 0.483 186 V N 0.607 120.543 119.914 0.037 0.000 2.343 186 V HA -0.309 3.810 4.120 -0.001 0.000 0.247 186 V C 2.766 178.885 176.094 0.042 0.000 1.051 186 V CA 1.815 64.134 62.300 0.032 0.000 1.036 186 V CB -1.664 30.318 31.823 0.265 0.000 0.654 186 V HN 0.455 nan 8.190 nan 0.000 0.451 187 A N -0.320 122.555 122.820 0.092 0.000 1.933 187 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 187 A C 2.293 179.887 177.584 0.017 0.000 1.175 187 A CA 1.830 53.904 52.037 0.060 0.000 0.628 187 A CB -0.395 18.648 19.000 0.071 0.000 0.814 187 A HN 0.558 nan 8.150 nan 0.000 0.444 188 K N -0.325 120.069 120.400 -0.011 0.000 2.148 188 K HA -0.104 4.215 4.320 -0.001 0.000 0.204 188 K C 1.668 178.234 176.600 -0.057 0.000 1.050 188 K CA 1.529 57.805 56.287 -0.019 0.000 0.942 188 K CB -0.278 32.227 32.500 0.007 0.000 0.724 188 K HN 0.617 nan 8.250 nan 0.000 0.446 189 N N 0.847 119.457 118.700 -0.151 0.000 2.216 189 N HA -0.131 4.608 4.740 -0.001 0.000 0.183 189 N C 1.681 177.197 175.510 0.010 0.000 1.017 189 N CA 0.374 53.369 53.050 -0.091 0.000 0.861 189 N CB 0.009 38.411 38.487 -0.141 0.000 0.986 189 N HN -0.003 nan 8.380 nan 0.000 0.428 190 L N 0.954 122.190 121.223 0.021 0.000 2.141 190 L HA 0.084 4.424 4.340 -0.001 0.000 0.209 190 L C 1.792 178.682 176.870 0.034 0.000 1.094 190 L CA 1.076 55.942 54.840 0.044 0.000 0.763 190 L CB -0.408 41.681 42.059 0.050 0.000 0.908 190 L HN 0.055 nan 8.230 nan 0.000 0.437 191 A N -1.022 121.813 122.820 0.025 0.000 2.252 191 A HA 0.587 4.906 4.320 -0.001 0.000 0.207 191 A C 1.077 178.678 177.584 0.028 0.000 1.194 191 A CA 0.589 52.641 52.037 0.025 0.000 0.809 191 A CB -0.836 18.178 19.000 0.023 0.000 0.814 191 A HN 0.477 nan 8.150 nan 0.000 0.482 192 A N 0.000 122.840 122.820 0.033 0.000 2.254 192 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 192 A CA 0.000 52.060 52.037 0.039 0.000 0.836 192 A CB 0.000 19.029 19.000 0.049 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486