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 2him_1_A DATA FIRST_RESID 3 DATA SEQUENCE KKSIYVAYTG GTIGMQRXXX XXIPVSGHLQ RQLALMPEFH RPEMPDFTIH DATA SEQUENCE EYTPLMDSSD MTPEDWQHIA EDIKAHYDDY DGFVILHGTD TMAYTASALS DATA SEQUENCE FMLENLGKPV IVTGSQIPLA ELRSDGQINL LNALYVAANY PINEVTLFFN DATA SEQUENCE NRLYRGNRTA KAHADGFDAF ASPNLPPLLE AGIHIRRLNT PPAPHGEGEL DATA SEQUENCE IVHPITPQPI GVVTIYPGIS ADVVRNFLRQ PVKALILRSY GVGNAPQNKA DATA SEQUENCE FLQELQEASD RGIVVVNLTQ CMSGKVNMXX XXXGNALAHA GVIGGADMTV DATA SEQUENCE EATLTKLHYL LSQELDTETI RKAMSQNLRG ELTP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.583 176.600 -0.029 0.000 0.988 3 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 3 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 4 K N 0.782 121.160 120.400 -0.037 0.000 2.219 4 K HA 0.282 4.567 4.320 -0.059 0.000 0.258 4 K C 0.172 176.771 176.600 -0.003 0.000 1.008 4 K CA -0.236 56.028 56.287 -0.039 0.000 0.928 4 K CB 1.062 33.522 32.500 -0.067 0.000 0.983 4 K HN 0.494 nan 8.250 nan 0.000 0.484 5 S N 2.146 117.854 115.700 0.013 0.000 2.605 5 S HA 0.525 4.960 4.470 -0.059 0.000 0.308 5 S C -0.790 173.903 174.600 0.156 0.000 1.113 5 S CA -0.854 57.406 58.200 0.100 0.000 1.049 5 S CB 0.325 63.575 63.200 0.083 0.000 1.001 5 S HN 0.319 nan 8.310 nan 0.000 0.480 6 I N 4.791 125.458 120.570 0.162 0.000 2.441 6 I HA 0.344 4.478 4.170 -0.059 0.000 0.295 6 I C -0.545 175.554 176.117 -0.030 0.000 0.994 6 I CA -0.838 60.479 61.300 0.028 0.000 1.144 6 I CB 1.379 39.369 38.000 -0.017 0.000 1.314 6 I HN 0.763 nan 8.210 nan 0.000 0.445 7 Y N 6.217 126.237 120.300 -0.468 0.000 2.320 7 Y HA 0.525 5.039 4.550 -0.059 0.000 0.334 7 Y C -0.663 175.126 175.900 -0.184 0.000 1.055 7 Y CA -0.511 57.221 58.100 -0.613 0.000 1.143 7 Y CB 1.304 39.212 38.460 -0.921 0.000 1.193 7 Y HN 0.259 nan 8.280 nan 0.000 0.477 8 V N 6.410 125.862 119.914 -0.769 0.000 2.378 8 V HA 0.632 4.717 4.120 -0.059 0.000 0.288 8 V C -0.302 175.385 176.094 -0.678 0.000 1.016 8 V CA -0.826 61.169 62.300 -0.509 0.000 0.840 8 V CB 0.993 32.691 31.823 -0.209 0.000 0.994 8 V HN 0.965 nan 8.190 nan 0.000 0.431 9 A N 4.941 127.497 122.820 -0.440 0.000 2.260 9 A HA 0.490 4.775 4.320 -0.059 0.000 0.312 9 A C -0.619 176.859 177.584 -0.177 0.000 1.321 9 A CA -0.339 51.561 52.037 -0.229 0.000 0.928 9 A CB -0.046 18.987 19.000 0.055 0.000 1.158 9 A HN 0.955 nan 8.150 nan 0.000 0.542 10 Y N 4.014 124.133 120.300 -0.301 0.000 2.650 10 Y HA 0.229 4.744 4.550 -0.059 0.000 0.343 10 Y C 1.443 177.087 175.900 -0.427 0.000 1.078 10 Y CA -0.041 57.910 58.100 -0.248 0.000 1.356 10 Y CB 0.648 39.047 38.460 -0.100 0.000 1.204 10 Y HN 0.785 nan 8.280 nan 0.000 0.508 11 T N 0.895 115.142 114.554 -0.512 0.000 3.067 11 T HA 0.471 4.786 4.350 -0.059 0.000 0.261 11 T C 0.901 175.340 174.700 -0.435 0.000 1.110 11 T CA 0.665 62.309 62.100 -0.760 0.000 1.113 11 T CB 0.214 68.705 68.868 -0.630 0.000 0.917 11 T HN 0.890 nan 8.240 nan 0.000 0.499 12 G N -0.589 108.028 108.800 -0.304 0.000 2.250 12 G HA2 0.473 4.398 3.960 -0.059 0.000 0.252 12 G HA3 0.473 4.398 3.960 -0.059 0.000 0.252 12 G C -0.002 174.942 174.900 0.073 0.000 1.325 12 G CA -0.193 44.798 45.100 -0.181 0.000 1.091 12 G HN 1.759 nan 8.290 nan 0.000 0.476 13 G N -2.905 105.919 108.800 0.040 0.000 2.612 13 G HA2 0.333 4.257 3.960 -0.059 0.000 0.686 13 G HA3 0.333 4.257 3.960 -0.059 0.000 0.686 13 G C 0.821 175.796 174.900 0.124 0.000 1.274 13 G CA 0.616 45.770 45.100 0.089 0.000 0.849 13 G HN 1.822 nan 8.290 nan 0.000 0.595 14 T N 0.921 115.548 114.554 0.122 0.000 2.685 14 T HA -0.244 4.071 4.350 -0.059 0.000 0.268 14 T C 2.613 177.374 174.700 0.101 0.000 1.034 14 T CA 2.842 65.006 62.100 0.106 0.000 1.149 14 T CB -0.606 68.337 68.868 0.125 0.000 0.860 14 T HN 1.146 nan 8.240 nan 0.000 0.449 15 I N 0.068 120.712 120.570 0.123 0.000 2.181 15 I HA -0.129 4.006 4.170 -0.059 0.000 0.247 15 I C 2.208 178.340 176.117 0.026 0.000 1.081 15 I CA 1.967 63.312 61.300 0.075 0.000 1.340 15 I CB -0.777 37.255 38.000 0.052 0.000 1.036 15 I HN 0.250 nan 8.210 nan 0.000 0.417 16 G N 0.633 109.479 108.800 0.077 0.000 3.502 16 G HA2 0.493 4.418 3.960 -0.059 0.000 0.267 16 G HA3 0.493 4.418 3.960 -0.059 0.000 0.267 16 G C 0.420 175.344 174.900 0.039 0.000 1.090 16 G CA -0.478 44.673 45.100 0.085 0.000 0.795 16 G HN 0.193 nan 8.290 nan 0.000 0.535 17 M N 0.068 119.663 119.600 -0.008 0.000 2.267 17 M HA 0.442 4.887 4.480 -0.059 0.000 0.303 17 M C 0.164 176.357 176.300 -0.177 0.000 1.164 17 M CA -0.117 55.146 55.300 -0.061 0.000 1.060 17 M CB 1.337 33.932 32.600 -0.008 0.000 1.455 17 M HN 0.025 nan 8.290 nan 0.000 0.483 18 Q N -0.524 119.184 119.800 -0.153 0.000 2.495 18 Q HA 0.766 5.071 4.340 -0.059 0.000 0.283 18 Q C -0.422 175.543 176.000 -0.058 0.000 1.097 18 Q CA -0.917 54.792 55.803 -0.155 0.000 0.836 18 Q CB 1.556 30.204 28.738 -0.150 0.000 1.426 18 Q HN 0.730 nan 8.270 nan 0.000 0.459 26 P HA 0.706 nan 4.420 nan 0.000 0.278 26 P C -0.505 176.808 177.300 0.022 0.000 1.238 26 P CA 0.192 63.299 63.100 0.012 0.000 0.794 26 P CB 1.747 33.449 31.700 0.003 0.000 0.955 27 V N 0.886 120.831 119.914 0.051 0.000 2.655 27 V HA 0.340 4.424 4.120 -0.059 0.000 0.301 27 V C 0.358 176.527 176.094 0.125 0.000 1.082 27 V CA -1.119 61.228 62.300 0.077 0.000 0.899 27 V CB 1.786 33.662 31.823 0.088 0.000 1.014 27 V HN 0.560 nan 8.190 nan 0.000 0.429 28 S N 3.591 119.348 115.700 0.094 0.000 2.552 28 S HA 0.475 4.910 4.470 -0.059 0.000 0.289 28 S C 1.630 176.315 174.600 0.142 0.000 1.304 28 S CA 1.572 59.837 58.200 0.108 0.000 1.063 28 S CB 0.391 63.633 63.200 0.070 0.000 0.848 28 S HN 2.863 nan 8.310 nan 0.000 0.499 29 G N 4.160 113.066 108.800 0.177 0.000 2.267 29 G HA2 -0.327 3.597 3.960 -0.059 0.000 0.257 29 G HA3 -0.327 3.597 3.960 -0.059 0.000 0.257 29 G C 0.966 175.948 174.900 0.136 0.000 0.998 29 G CA 0.765 45.951 45.100 0.144 0.000 0.620 29 G HN 0.881 nan 8.290 nan 0.000 0.529 30 H N 0.754 119.876 119.070 0.087 0.000 2.321 30 H HA 0.022 4.543 4.556 -0.058 0.000 0.300 30 H C 2.566 177.905 175.328 0.019 0.000 1.087 30 H CA 1.697 57.776 56.048 0.052 0.000 1.319 30 H CB -0.191 29.605 29.762 0.057 0.000 1.379 30 H HN 0.407 nan 8.280 nan 0.000 0.501 31 L N 1.080 122.453 121.223 0.251 0.000 2.012 31 L HA -0.222 4.083 4.340 -0.059 0.000 0.210 31 L C 1.971 178.807 176.870 -0.056 0.000 1.073 31 L CA 1.963 56.824 54.840 0.036 0.000 0.748 31 L CB -0.740 41.144 42.059 -0.292 0.000 0.891 31 L HN 0.308 nan 8.230 nan 0.000 0.431 32 Q N -0.353 119.439 119.800 -0.013 0.000 2.119 32 Q HA -0.117 4.187 4.340 -0.059 0.000 0.201 32 Q C 2.255 178.226 176.000 -0.048 0.000 0.972 32 Q CA 1.468 57.260 55.803 -0.019 0.000 0.847 32 Q CB -0.232 28.531 28.738 0.042 0.000 0.903 32 Q HN 0.449 nan 8.270 nan 0.000 0.433 33 R N -0.149 120.310 120.500 -0.070 0.000 2.120 33 R HA -0.146 4.158 4.340 -0.059 0.000 0.234 33 R C 2.121 178.331 176.300 -0.149 0.000 1.123 33 R CA 1.183 57.214 56.100 -0.115 0.000 0.975 33 R CB -0.011 30.192 30.300 -0.162 0.000 0.866 33 R HN 0.200 nan 8.270 nan 0.000 0.446 34 Q N 0.757 120.455 119.800 -0.172 0.000 2.049 34 Q HA -0.011 4.294 4.340 -0.059 0.000 0.198 34 Q C 1.949 177.871 176.000 -0.129 0.000 0.971 34 Q CA 1.267 56.987 55.803 -0.139 0.000 0.833 34 Q CB -0.060 28.636 28.738 -0.070 0.000 0.896 34 Q HN 0.278 nan 8.270 nan 0.000 0.434 35 L N -0.246 120.873 121.223 -0.173 0.000 2.191 35 L HA -0.120 4.185 4.340 -0.059 0.000 0.212 35 L C 2.155 178.955 176.870 -0.116 0.000 1.103 35 L CA 0.875 55.555 54.840 -0.268 0.000 0.769 35 L CB -0.622 41.229 42.059 -0.347 0.000 0.908 35 L HN 0.227 nan 8.230 nan 0.000 0.438 36 A N 0.149 122.923 122.820 -0.077 0.000 2.067 36 A HA -0.011 4.273 4.320 -0.059 0.000 0.219 36 A C 2.120 179.654 177.584 -0.084 0.000 1.158 36 A CA 1.632 53.626 52.037 -0.073 0.000 0.661 36 A CB -0.799 18.159 19.000 -0.070 0.000 0.801 36 A HN 0.323 nan 8.150 nan 0.000 0.452 37 L N -1.889 119.294 121.223 -0.067 0.000 2.628 37 L HA 0.611 4.916 4.340 -0.059 0.000 0.229 37 L C 0.966 177.831 176.870 -0.009 0.000 1.137 37 L CA 0.344 55.157 54.840 -0.045 0.000 0.909 37 L CB -1.123 40.908 42.059 -0.045 0.000 1.137 37 L HN 0.471 nan 8.230 nan 0.000 0.470 38 M N 0.490 120.100 119.600 0.016 0.000 2.065 38 M HA 0.336 4.781 4.480 -0.059 0.000 0.332 38 M C -1.622 174.805 176.300 0.212 0.000 0.988 38 M CA -1.411 53.958 55.300 0.115 0.000 0.944 38 M CB 1.549 34.234 32.600 0.141 0.000 1.357 38 M HN -0.059 nan 8.290 nan 0.000 0.388 39 P HA -0.205 nan 4.420 nan 0.000 0.217 39 P C 1.144 178.574 177.300 0.216 0.000 1.148 39 P CA 1.187 64.369 63.100 0.138 0.000 0.828 39 P CB 0.186 31.925 31.700 0.066 0.000 0.783 40 E N -1.134 119.182 120.200 0.194 0.000 2.147 40 E HA -0.229 4.086 4.350 -0.059 0.000 0.199 40 E C 1.450 178.113 176.600 0.104 0.000 1.005 40 E CA 1.095 57.555 56.400 0.101 0.000 0.810 40 E CB -0.462 29.244 29.700 0.012 0.000 0.736 40 E HN 0.178 nan 8.360 nan 0.000 0.460 41 F N -0.333 119.708 119.950 0.152 0.000 2.293 41 F HA -0.092 4.399 4.527 -0.059 0.000 0.300 41 F C 1.755 177.678 175.800 0.205 0.000 1.086 41 F CA 1.213 59.327 58.000 0.189 0.000 1.375 41 F CB -0.058 39.104 39.000 0.270 0.000 1.045 41 F HN 0.147 nan 8.300 nan 0.000 0.516 42 H N -1.303 117.937 119.070 0.283 0.000 2.529 42 H HA 0.217 4.737 4.556 -0.059 0.000 0.277 42 H C 0.558 175.948 175.328 0.104 0.000 1.004 42 H CA -0.285 55.868 56.048 0.175 0.000 1.167 42 H CB -0.010 29.819 29.762 0.111 0.000 1.445 42 H HN -0.110 nan 8.280 nan 0.000 0.554 43 R N 1.868 122.470 120.500 0.170 0.000 2.698 43 R HA -0.030 4.275 4.340 -0.059 0.000 0.266 43 R C -1.345 175.002 176.300 0.078 0.000 1.026 43 R CA -0.909 55.249 56.100 0.096 0.000 1.102 43 R CB 0.259 30.588 30.300 0.048 0.000 0.978 43 R HN 0.226 nan 8.270 nan 0.000 0.436 44 P HA -0.145 nan 4.420 nan 0.000 0.223 44 P C -0.084 177.245 177.300 0.050 0.000 1.144 44 P CA 1.363 64.493 63.100 0.049 0.000 0.783 44 P CB 0.320 32.042 31.700 0.037 0.000 0.771 45 E N -1.493 118.742 120.200 0.058 0.000 2.371 45 E HA 0.061 4.376 4.350 -0.059 0.000 0.194 45 E C 1.076 177.749 176.600 0.121 0.000 1.012 45 E CA 0.428 56.880 56.400 0.087 0.000 0.860 45 E CB -0.320 29.432 29.700 0.087 0.000 0.811 45 E HN 0.232 nan 8.360 nan 0.000 0.502 46 M N 1.661 121.317 119.600 0.094 0.000 2.288 46 M HA 0.264 4.708 4.480 -0.059 0.000 0.334 46 M C -2.178 174.172 176.300 0.082 0.000 1.150 46 M CA -2.572 52.789 55.300 0.102 0.000 1.118 46 M CB 0.277 32.929 32.600 0.086 0.000 1.501 46 M HN -0.135 nan 8.290 nan 0.000 0.462 47 P HA 0.173 nan 4.420 nan 0.000 0.278 47 P C -0.898 176.484 177.300 0.137 0.000 1.266 47 P CA -0.401 62.736 63.100 0.062 0.000 0.807 47 P CB 0.795 32.507 31.700 0.019 0.000 1.094 48 D N 0.225 120.678 120.400 0.087 0.000 2.341 48 D HA 0.359 4.964 4.640 -0.059 0.000 0.245 48 D C -0.082 176.322 176.300 0.174 0.000 1.106 48 D CA 0.693 54.723 54.000 0.051 0.000 0.905 48 D CB 0.291 41.095 40.800 0.007 0.000 1.202 48 D HN 0.330 nan 8.370 nan 0.000 0.426 49 F N -2.024 117.923 119.950 -0.005 0.000 2.631 49 F HA 0.563 5.055 4.527 -0.059 0.000 0.308 49 F C -1.033 174.777 175.800 0.015 0.000 1.097 49 F CA -0.884 57.117 58.000 0.001 0.000 0.952 49 F CB 1.383 40.361 39.000 -0.037 0.000 1.307 49 F HN -0.027 nan 8.300 nan 0.000 0.450 50 T N 3.174 117.830 114.554 0.169 0.000 2.861 50 T HA 0.643 4.958 4.350 -0.059 0.000 0.287 50 T C -0.696 174.045 174.700 0.068 0.000 1.003 50 T CA -0.482 61.673 62.100 0.092 0.000 0.977 50 T CB 1.710 70.684 68.868 0.176 0.000 0.996 50 T HN 0.608 nan 8.240 nan 0.000 0.448 51 I N 2.628 123.255 120.570 0.095 0.000 2.339 51 I HA 0.291 4.426 4.170 -0.059 0.000 0.290 51 I C 0.162 176.367 176.117 0.147 0.000 0.994 51 I CA -0.727 60.616 61.300 0.071 0.000 1.191 51 I CB 1.184 39.257 38.000 0.122 0.000 1.343 51 I HN 0.675 nan 8.210 nan 0.000 0.458 52 H N 6.828 125.888 119.070 -0.017 0.000 2.581 52 H HA 0.279 4.800 4.556 -0.058 0.000 0.308 52 H C -0.658 174.817 175.328 0.245 0.000 1.040 52 H CA -0.670 55.458 56.048 0.135 0.000 1.231 52 H CB 1.049 30.933 29.762 0.204 0.000 1.396 52 H HN 0.628 nan 8.280 nan 0.000 0.467 53 E N 5.444 125.890 120.200 0.410 0.000 2.223 53 E HA 0.039 4.354 4.350 -0.059 0.000 0.282 53 E C -0.764 175.936 176.600 0.168 0.000 1.046 53 E CA -0.670 55.863 56.400 0.222 0.000 0.857 53 E CB 0.526 30.356 29.700 0.217 0.000 1.055 53 E HN 0.500 nan 8.360 nan 0.000 0.409 54 Y N 2.329 122.449 120.300 -0.301 0.000 2.457 54 Y HA 0.115 4.629 4.550 -0.059 0.000 0.341 54 Y C 0.509 176.334 175.900 -0.125 0.000 1.240 54 Y CA -0.181 57.779 58.100 -0.233 0.000 1.437 54 Y CB 1.375 39.686 38.460 -0.249 0.000 1.328 54 Y HN 0.362 nan 8.280 nan 0.000 0.588 55 T N 4.991 119.566 114.554 0.036 0.000 2.906 55 T HA 0.379 4.694 4.350 -0.059 0.000 0.302 55 T C -2.297 172.398 174.700 -0.009 0.000 1.002 55 T CA -1.112 60.994 62.100 0.011 0.000 0.988 55 T CB 1.086 69.963 68.868 0.016 0.000 0.972 55 T HN 0.404 nan 8.240 nan 0.000 0.447 56 P HA 0.551 nan 4.420 nan 0.000 0.280 56 P C -0.593 176.698 177.300 -0.015 0.000 1.272 56 P CA -0.781 62.315 63.100 -0.006 0.000 0.819 56 P CB 1.222 32.917 31.700 -0.008 0.000 1.122 57 L N 0.641 121.824 121.223 -0.066 0.000 2.417 57 L HA 0.321 4.626 4.340 -0.059 0.000 0.268 57 L C 0.791 177.610 176.870 -0.086 0.000 1.158 57 L CA -0.059 54.697 54.840 -0.141 0.000 0.819 57 L CB 0.167 42.099 42.059 -0.211 0.000 1.112 57 L HN 0.327 nan 8.230 nan 0.000 0.458 58 M N 1.525 121.063 119.600 -0.103 0.000 2.530 58 M HA 0.320 4.765 4.480 -0.059 0.000 0.307 58 M C -1.289 174.963 176.300 -0.080 0.000 1.161 58 M CA -0.893 54.364 55.300 -0.072 0.000 0.903 58 M CB 2.329 34.895 32.600 -0.056 0.000 1.711 58 M HN 0.377 nan 8.290 nan 0.000 0.451 59 D N 1.003 121.375 120.400 -0.046 0.000 2.351 59 D HA 0.103 4.708 4.640 -0.059 0.000 0.251 59 D C 1.020 177.297 176.300 -0.039 0.000 1.137 59 D CA 0.204 54.187 54.000 -0.027 0.000 0.879 59 D CB 1.423 42.219 40.800 -0.007 0.000 1.181 59 D HN 0.684 nan 8.370 nan 0.000 0.448 60 S N 0.895 116.572 115.700 -0.039 0.000 2.442 60 S HA -0.201 4.233 4.470 -0.059 0.000 0.236 60 S C 1.728 176.360 174.600 0.054 0.000 1.007 60 S CA 1.231 59.423 58.200 -0.015 0.000 0.965 60 S CB -0.269 62.991 63.200 0.101 0.000 0.773 60 S HN 0.414 nan 8.310 nan 0.000 0.504 61 S N 1.326 117.049 115.700 0.038 0.000 2.474 61 S HA -0.048 4.387 4.470 -0.059 0.000 0.235 61 S C 1.019 175.617 174.600 -0.005 0.000 0.997 61 S CA 0.867 59.082 58.200 0.025 0.000 0.949 61 S CB -0.386 62.827 63.200 0.021 0.000 0.766 61 S HN 0.523 nan 8.310 nan 0.000 0.517 62 D N 0.773 121.165 120.400 -0.013 0.000 2.339 62 D HA 0.206 4.811 4.640 -0.059 0.000 0.217 62 D C 0.233 176.504 176.300 -0.047 0.000 1.050 62 D CA 0.110 54.093 54.000 -0.029 0.000 0.856 62 D CB -0.006 40.779 40.800 -0.025 0.000 0.922 62 D HN 0.373 nan 8.370 nan 0.000 0.518 63 M N 1.276 120.854 119.600 -0.037 0.000 2.248 63 M HA 0.049 4.494 4.480 -0.059 0.000 0.345 63 M C 0.900 177.092 176.300 -0.180 0.000 1.243 63 M CA 0.598 55.861 55.300 -0.062 0.000 1.090 63 M CB 0.392 33.027 32.600 0.059 0.000 1.683 63 M HN -0.057 nan 8.290 nan 0.000 0.450 64 T N 0.142 114.515 114.554 -0.301 0.000 2.930 64 T HA 0.524 4.838 4.350 -0.059 0.000 0.290 64 T C -2.307 171.857 174.700 -0.893 0.000 1.052 64 T CA -1.793 60.038 62.100 -0.448 0.000 1.017 64 T CB 1.849 70.543 68.868 -0.289 0.000 1.137 64 T HN 0.279 nan 8.240 nan 0.000 0.511 65 P HA -0.060 nan 4.420 nan 0.000 0.218 65 P C 1.318 178.108 177.300 -0.851 0.000 1.148 65 P CA 0.853 62.933 63.100 -1.701 0.000 0.822 65 P CB 0.124 31.093 31.700 -1.219 0.000 0.784 66 E N -0.271 119.614 120.200 -0.525 0.000 2.265 66 E HA -0.174 4.141 4.350 -0.059 0.000 0.196 66 E C 1.368 177.652 176.600 -0.527 0.000 0.996 66 E CA 1.142 57.297 56.400 -0.410 0.000 0.832 66 E CB -0.868 28.645 29.700 -0.311 0.000 0.756 66 E HN 0.173 nan 8.360 nan 0.000 0.491 67 D N -0.826 119.334 120.400 -0.400 0.000 2.224 67 D HA -0.138 4.467 4.640 -0.059 0.000 0.205 67 D C 1.298 177.643 176.300 0.075 0.000 0.965 67 D CA 0.603 54.526 54.000 -0.128 0.000 0.852 67 D CB -0.240 40.531 40.800 -0.048 0.000 0.947 67 D HN 0.368 nan 8.370 nan 0.000 0.494 68 W N 1.418 122.719 121.300 0.001 0.000 2.381 68 W HA -0.078 4.547 4.660 -0.059 0.000 0.301 68 W C 2.444 178.994 176.519 0.052 0.000 1.205 68 W CA 0.274 57.651 57.345 0.053 0.000 1.285 68 W CB -1.307 28.173 29.460 0.034 0.000 1.133 68 W HN 0.128 nan 8.180 nan 0.000 0.521 69 Q N -0.069 119.838 119.800 0.178 0.000 2.061 69 Q HA -0.231 4.074 4.340 -0.059 0.000 0.204 69 Q C 2.099 178.188 176.000 0.149 0.000 0.984 69 Q CA 2.091 57.957 55.803 0.104 0.000 0.846 69 Q CB -0.679 28.039 28.738 -0.033 0.000 0.902 69 Q HN 0.197 nan 8.270 nan 0.000 0.421 70 H N -0.001 119.165 119.070 0.159 0.000 2.352 70 H HA -0.101 4.421 4.556 -0.058 0.000 0.299 70 H C 2.113 177.572 175.328 0.218 0.000 1.097 70 H CA 1.684 57.821 56.048 0.148 0.000 1.311 70 H CB -0.326 29.512 29.762 0.126 0.000 1.377 70 H HN 0.367 nan 8.280 nan 0.000 0.504 71 I N 0.322 121.142 120.570 0.416 0.000 2.252 71 I HA -0.194 3.941 4.170 -0.059 0.000 0.245 71 I C 2.715 179.005 176.117 0.288 0.000 1.102 71 I CA 0.896 62.442 61.300 0.410 0.000 1.385 71 I CB -0.307 37.915 38.000 0.369 0.000 1.064 71 I HN 0.160 nan 8.210 nan 0.000 0.414 72 A N 0.437 123.395 122.820 0.229 0.000 1.902 72 A HA -0.182 4.103 4.320 -0.059 0.000 0.217 72 A C 2.205 179.861 177.584 0.119 0.000 1.181 72 A CA 1.454 53.579 52.037 0.147 0.000 0.623 72 A CB -0.373 18.710 19.000 0.139 0.000 0.818 72 A HN 0.318 nan 8.150 nan 0.000 0.443 73 E N -0.112 120.178 120.200 0.150 0.000 2.208 73 E HA -0.161 4.154 4.350 -0.059 0.000 0.193 73 E C 1.520 178.197 176.600 0.128 0.000 0.988 73 E CA 1.283 57.753 56.400 0.116 0.000 0.828 73 E CB -0.340 29.439 29.700 0.130 0.000 0.763 73 E HN 0.716 nan 8.360 nan 0.000 0.478 74 D N 0.649 121.173 120.400 0.207 0.000 2.117 74 D HA -0.070 4.535 4.640 -0.059 0.000 0.198 74 D C 1.963 178.442 176.300 0.298 0.000 0.982 74 D CA 0.672 54.853 54.000 0.301 0.000 0.828 74 D CB -0.057 40.994 40.800 0.419 0.000 0.967 74 D HN 0.104 nan 8.370 nan 0.000 0.464 75 I N 0.031 120.709 120.570 0.180 0.000 2.252 75 I HA -0.194 3.941 4.170 -0.059 0.000 0.245 75 I C 2.493 178.573 176.117 -0.061 0.000 1.102 75 I CA 0.821 62.115 61.300 -0.011 0.000 1.385 75 I CB -0.240 37.699 38.000 -0.102 0.000 1.064 75 I HN 0.028 nan 8.210 nan 0.000 0.414 76 K N 1.340 121.725 120.400 -0.024 0.000 2.032 76 K HA -0.211 4.074 4.320 -0.059 0.000 0.209 76 K C 2.224 178.827 176.600 0.005 0.000 1.048 76 K CA 1.626 57.886 56.287 -0.045 0.000 0.927 76 K CB -0.136 32.335 32.500 -0.047 0.000 0.712 76 K HN 0.291 nan 8.250 nan 0.000 0.441 77 A N 0.409 123.216 122.820 -0.021 0.000 1.940 77 A HA -0.179 4.106 4.320 -0.059 0.000 0.219 77 A C 1.413 178.868 177.584 -0.216 0.000 1.176 77 A CA 1.772 53.724 52.037 -0.141 0.000 0.631 77 A CB -0.700 18.156 19.000 -0.239 0.000 0.814 77 A HN 0.503 nan 8.150 nan 0.000 0.446 78 H N -3.704 115.384 119.070 0.028 0.000 2.551 78 H HA 0.156 4.677 4.556 -0.059 0.000 0.271 78 H C 1.410 176.980 175.328 0.403 0.000 0.984 78 H CA 0.348 56.485 56.048 0.147 0.000 1.164 78 H CB -0.157 29.489 29.762 -0.193 0.000 1.437 78 H HN 0.583 nan 8.280 nan 0.000 0.550 79 Y N 2.076 122.485 120.300 0.181 0.000 2.069 79 Y HA -0.335 4.180 4.550 -0.058 0.000 0.278 79 Y C 1.498 177.615 175.900 0.361 0.000 1.175 79 Y CA 2.049 60.281 58.100 0.221 0.000 1.134 79 Y CB -0.182 38.274 38.460 -0.005 0.000 0.965 79 Y HN 0.185 nan 8.280 nan 0.000 0.498 80 D N -0.487 120.042 120.400 0.215 0.000 2.264 80 D HA -0.112 4.493 4.640 -0.059 0.000 0.208 80 D C 1.192 177.488 176.300 -0.006 0.000 0.966 80 D CA 1.406 55.444 54.000 0.063 0.000 0.864 80 D CB -0.278 40.572 40.800 0.085 0.000 0.933 80 D HN 0.454 nan 8.370 nan 0.000 0.499 81 D N -1.284 119.123 120.400 0.012 0.000 2.339 81 D HA 0.054 4.659 4.640 -0.059 0.000 0.217 81 D C -0.281 175.667 176.300 -0.586 0.000 1.050 81 D CA 0.162 54.009 54.000 -0.255 0.000 0.856 81 D CB 0.263 40.871 40.800 -0.321 0.000 0.922 81 D HN 0.231 nan 8.370 nan 0.000 0.518 82 Y N -0.471 119.830 120.300 0.001 0.000 2.609 82 Y HA 0.262 4.777 4.550 -0.058 0.000 0.342 82 Y C 0.886 176.621 175.900 -0.275 0.000 1.058 82 Y CA -1.077 56.928 58.100 -0.158 0.000 1.055 82 Y CB 1.517 39.807 38.460 -0.284 0.000 1.292 82 Y HN -0.312 nan 8.280 nan 0.000 0.476 83 D N 0.357 120.678 120.400 -0.131 0.000 2.354 83 D HA 0.243 4.848 4.640 -0.059 0.000 0.209 83 D C 0.497 176.666 176.300 -0.218 0.000 1.015 83 D CA 0.710 54.620 54.000 -0.149 0.000 0.867 83 D CB 0.943 41.685 40.800 -0.097 0.000 0.933 83 D HN 0.683 nan 8.370 nan 0.000 0.520 84 G N -0.143 108.374 108.800 -0.471 0.000 2.623 84 G HA2 0.500 4.425 3.960 -0.059 0.000 0.290 84 G HA3 0.500 4.425 3.960 -0.059 0.000 0.290 84 G C -1.871 172.508 174.900 -0.870 0.000 1.437 84 G CA -0.814 44.027 45.100 -0.432 0.000 0.798 84 G HN -0.049 nan 8.290 nan 0.000 0.488 85 F N -0.388 119.637 119.950 0.124 0.000 2.569 85 F HA 0.652 5.144 4.527 -0.058 0.000 0.312 85 F C -0.121 175.726 175.800 0.078 0.000 1.109 85 F CA -1.003 57.086 58.000 0.148 0.000 0.919 85 F CB 2.823 41.963 39.000 0.234 0.000 1.211 85 F HN 0.309 nan 8.300 nan 0.000 0.446 86 V N 4.698 124.699 119.914 0.144 0.000 2.487 86 V HA 0.474 4.559 4.120 -0.059 0.000 0.298 86 V C -0.595 175.531 176.094 0.053 0.000 1.028 86 V CA -0.665 61.671 62.300 0.060 0.000 0.860 86 V CB 2.004 33.802 31.823 -0.041 0.000 0.991 86 V HN 0.458 nan 8.190 nan 0.000 0.427 87 I N 5.825 126.441 120.570 0.077 0.000 2.354 87 I HA 0.398 4.532 4.170 -0.059 0.000 0.286 87 I C -0.095 176.069 176.117 0.078 0.000 1.007 87 I CA -0.417 60.924 61.300 0.070 0.000 1.167 87 I CB 1.402 39.464 38.000 0.104 0.000 1.320 87 I HN 0.389 nan 8.210 nan 0.000 0.458 88 L N 6.573 127.830 121.223 0.057 0.000 2.331 88 L HA 0.370 4.675 4.340 -0.059 0.000 0.278 88 L C -0.001 176.981 176.870 0.188 0.000 1.106 88 L CA 0.046 54.953 54.840 0.113 0.000 0.824 88 L CB 0.581 42.685 42.059 0.075 0.000 1.142 88 L HN 0.554 nan 8.230 nan 0.000 0.443 89 H N 1.899 121.029 119.070 0.100 0.000 3.037 89 H HA 0.326 4.846 4.556 -0.059 0.000 0.355 89 H C -0.535 174.882 175.328 0.149 0.000 1.263 89 H CA -0.389 55.718 56.048 0.098 0.000 1.129 89 H CB 2.208 32.016 29.762 0.077 0.000 1.861 89 H HN 0.645 nan 8.280 nan 0.000 0.546 90 G N 0.316 109.211 108.800 0.159 0.000 2.594 90 G HA2 0.168 4.093 3.960 -0.059 0.000 0.243 90 G HA3 0.168 4.093 3.960 -0.059 0.000 0.243 90 G C 1.087 176.250 174.900 0.438 0.000 1.229 90 G CA 0.321 45.563 45.100 0.236 0.000 0.843 90 G HN 0.673 nan 8.290 nan 0.000 0.578 91 T N -1.394 113.360 114.554 0.334 0.000 2.942 91 T HA -0.067 4.248 4.350 -0.059 0.000 0.265 91 T C 1.554 176.430 174.700 0.294 0.000 1.062 91 T CA 1.346 63.666 62.100 0.366 0.000 1.139 91 T CB -0.108 68.895 68.868 0.226 0.000 0.883 91 T HN 0.331 nan 8.240 nan 0.000 0.468 92 D N 2.526 123.050 120.400 0.207 0.000 2.149 92 D HA -0.095 4.509 4.640 -0.059 0.000 0.194 92 D C 1.994 178.455 176.300 0.269 0.000 1.001 92 D CA 2.195 56.295 54.000 0.168 0.000 0.849 92 D CB -0.401 40.471 40.800 0.121 0.000 0.939 92 D HN 0.732 nan 8.370 nan 0.000 0.449 93 T N -3.147 111.626 114.554 0.366 0.000 3.200 93 T HA 0.238 4.553 4.350 -0.059 0.000 0.284 93 T C 1.409 176.347 174.700 0.397 0.000 1.009 93 T CA -0.293 62.102 62.100 0.491 0.000 0.907 93 T CB -0.089 69.008 68.868 0.382 0.000 1.120 93 T HN -0.026 nan 8.240 nan 0.000 0.534 94 M N 1.430 121.173 119.600 0.237 0.000 2.106 94 M HA -0.050 4.394 4.480 -0.059 0.000 0.259 94 M C 2.399 178.577 176.300 -0.204 0.000 1.068 94 M CA 2.182 57.358 55.300 -0.206 0.000 1.100 94 M CB -0.373 32.158 32.600 -0.115 0.000 1.351 94 M HN 0.518 nan 8.290 nan 0.000 0.404 95 A N -0.869 121.932 122.820 -0.031 0.000 2.015 95 A HA -0.174 4.111 4.320 -0.059 0.000 0.219 95 A C 1.632 179.093 177.584 -0.205 0.000 1.163 95 A CA 1.230 53.173 52.037 -0.157 0.000 0.646 95 A CB -1.002 17.929 19.000 -0.115 0.000 0.806 95 A HN 0.656 nan 8.150 nan 0.000 0.448 96 Y N 0.203 120.450 120.300 -0.088 0.000 2.220 96 Y HA -0.130 4.385 4.550 -0.059 0.000 0.291 96 Y C 2.944 178.585 175.900 -0.431 0.000 1.129 96 Y CA 1.848 59.855 58.100 -0.155 0.000 1.161 96 Y CB -0.752 37.761 38.460 0.088 0.000 0.997 96 Y HN 0.250 nan 8.280 nan 0.000 0.522 97 T N -0.160 114.306 114.554 -0.145 0.000 2.777 97 T HA -0.195 4.120 4.350 -0.059 0.000 0.266 97 T C 2.230 176.747 174.700 -0.306 0.000 1.040 97 T CA 1.272 63.195 62.100 -0.294 0.000 1.141 97 T CB -0.626 68.166 68.868 -0.126 0.000 0.868 97 T HN 0.431 nan 8.240 nan 0.000 0.444 98 A N 1.399 124.058 122.820 -0.268 0.000 1.908 98 A HA -0.115 4.170 4.320 -0.059 0.000 0.218 98 A C 2.611 180.040 177.584 -0.258 0.000 1.181 98 A CA 2.058 53.958 52.037 -0.228 0.000 0.627 98 A CB -0.896 17.970 19.000 -0.223 0.000 0.818 98 A HN 0.447 nan 8.150 nan 0.000 0.445 99 S N -0.137 115.395 115.700 -0.281 0.000 2.356 99 S HA -0.024 4.411 4.470 -0.059 0.000 0.223 99 S C 2.343 176.774 174.600 -0.282 0.000 1.032 99 S CA 1.186 59.219 58.200 -0.277 0.000 1.005 99 S CB -0.531 62.561 63.200 -0.181 0.000 0.867 99 S HN 0.810 nan 8.310 nan 0.000 0.449 100 A N 1.688 124.275 122.820 -0.388 0.000 1.883 100 A HA -0.041 4.244 4.320 -0.059 0.000 0.217 100 A C 2.120 179.604 177.584 -0.167 0.000 1.186 100 A CA 1.264 53.090 52.037 -0.352 0.000 0.624 100 A CB -0.853 17.565 19.000 -0.970 0.000 0.822 100 A HN 0.455 nan 8.150 nan 0.000 0.444 101 L N 0.573 121.682 121.223 -0.191 0.000 2.131 101 L HA -0.205 4.100 4.340 -0.059 0.000 0.210 101 L C 3.016 179.782 176.870 -0.173 0.000 1.092 101 L CA 1.548 56.324 54.840 -0.108 0.000 0.759 101 L CB -0.624 41.393 42.059 -0.069 0.000 0.903 101 L HN 0.655 nan 8.230 nan 0.000 0.435 102 S N 0.050 115.565 115.700 -0.309 0.000 2.383 102 S HA -0.183 4.252 4.470 -0.059 0.000 0.229 102 S C 1.804 176.090 174.600 -0.523 0.000 1.030 102 S CA 1.142 59.082 58.200 -0.432 0.000 1.002 102 S CB -0.631 62.203 63.200 -0.610 0.000 0.829 102 S HN 0.305 nan 8.310 nan 0.000 0.467 103 F N 1.418 121.190 119.950 -0.295 0.000 2.187 103 F HA 0.366 4.858 4.527 -0.058 0.000 0.295 103 F C 2.551 177.959 175.800 -0.652 0.000 1.091 103 F CA 0.662 58.306 58.000 -0.594 0.000 1.308 103 F CB -0.646 37.929 39.000 -0.709 0.000 1.030 103 F HN 0.148 nan 8.300 nan 0.000 0.487 104 M N -0.455 119.068 119.600 -0.128 0.000 2.296 104 M HA -0.063 4.382 4.480 -0.059 0.000 0.265 104 M C 0.228 176.596 176.300 0.113 0.000 1.064 104 M CA 1.153 56.497 55.300 0.073 0.000 1.109 104 M CB -0.239 32.443 32.600 0.138 0.000 1.396 104 M HN -0.085 nan 8.290 nan 0.000 0.430 105 L N 1.317 122.536 121.223 -0.007 0.000 2.353 105 L HA 0.270 4.575 4.340 -0.059 0.000 0.269 105 L C 0.002 176.852 176.870 -0.032 0.000 1.085 105 L CA -0.360 54.458 54.840 -0.036 0.000 0.938 105 L CB 0.097 42.114 42.059 -0.069 0.000 1.312 105 L HN 0.124 nan 8.230 nan 0.000 0.429 106 E N 3.334 123.550 120.200 0.027 0.000 2.301 106 E HA 0.135 4.450 4.350 -0.059 0.000 0.275 106 E C 0.002 176.568 176.600 -0.057 0.000 1.030 106 E CA -0.442 55.977 56.400 0.032 0.000 0.852 106 E CB 0.590 30.423 29.700 0.221 0.000 1.060 106 E HN 0.471 nan 8.360 nan 0.000 0.401 107 N N 1.919 120.557 118.700 -0.105 0.000 2.754 107 N HA -0.215 4.490 4.740 -0.059 0.000 0.248 107 N C -0.835 174.618 175.510 -0.096 0.000 1.093 107 N CA 0.427 53.375 53.050 -0.170 0.000 0.699 107 N CB -1.433 36.990 38.487 -0.107 0.000 1.016 107 N HN 0.391 nan 8.380 nan 0.000 0.552 108 L N 0.499 121.706 121.223 -0.027 0.000 2.534 108 L HA 0.382 4.687 4.340 -0.059 0.000 0.271 108 L C 1.420 178.485 176.870 0.326 0.000 1.178 108 L CA 0.925 55.836 54.840 0.119 0.000 0.907 108 L CB 0.526 42.660 42.059 0.124 0.000 1.164 108 L HN 0.263 nan 8.230 nan 0.000 0.482 109 G N 4.825 113.860 108.800 0.391 0.000 3.453 109 G HA2 0.209 4.134 3.960 -0.059 0.000 0.263 109 G HA3 0.209 4.134 3.960 -0.059 0.000 0.263 109 G C 0.188 175.267 174.900 0.299 0.000 1.060 109 G CA -0.273 45.048 45.100 0.369 0.000 0.793 109 G HN 0.539 nan 8.290 nan 0.000 0.532 110 K N 0.628 121.239 120.400 0.353 0.000 2.508 110 K HA 0.399 4.684 4.320 -0.059 0.000 0.260 110 K C -3.045 173.736 176.600 0.301 0.000 0.949 110 K CA -1.951 54.504 56.287 0.280 0.000 0.834 110 K CB 3.137 35.831 32.500 0.322 0.000 1.365 110 K HN -0.168 nan 8.250 nan 0.000 0.437 111 P HA 0.116 nan 4.420 nan 0.000 0.275 111 P C -0.742 176.732 177.300 0.291 0.000 1.227 111 P CA -0.328 62.886 63.100 0.191 0.000 0.781 111 P CB 0.900 32.661 31.700 0.103 0.000 0.906 112 V N 5.500 125.554 119.914 0.232 0.000 2.409 112 V HA 0.375 4.459 4.120 -0.059 0.000 0.290 112 V C 0.300 176.482 176.094 0.147 0.000 1.017 112 V CA -0.437 62.011 62.300 0.247 0.000 0.841 112 V CB 1.312 33.248 31.823 0.189 0.000 1.003 112 V HN 0.411 nan 8.190 nan 0.000 0.426 113 I N 5.298 125.952 120.570 0.139 0.000 2.389 113 I HA 0.504 4.638 4.170 -0.059 0.000 0.288 113 I C -0.471 175.699 176.117 0.088 0.000 0.999 113 I CA -0.898 60.461 61.300 0.099 0.000 1.129 113 I CB 2.131 40.179 38.000 0.082 0.000 1.288 113 I HN 0.250 nan 8.210 nan 0.000 0.444 114 V N 5.017 124.967 119.914 0.060 0.000 2.481 114 V HA 0.621 4.706 4.120 -0.059 0.000 0.286 114 V C 0.137 176.276 176.094 0.076 0.000 1.042 114 V CA -0.115 62.206 62.300 0.034 0.000 0.928 114 V CB 1.539 33.320 31.823 -0.069 0.000 0.986 114 V HN 0.869 nan 8.190 nan 0.000 0.462 115 T N 2.105 116.733 114.554 0.125 0.000 2.665 115 T HA 0.851 5.166 4.350 -0.059 0.000 0.303 115 T C -0.240 174.622 174.700 0.270 0.000 1.334 115 T CA 0.362 62.600 62.100 0.231 0.000 1.011 115 T CB 1.821 70.825 68.868 0.226 0.000 1.573 115 T HN 1.211 nan 8.240 nan 0.000 0.492 116 G N 0.821 109.836 108.800 0.359 0.000 2.435 116 G HA2 0.557 4.482 3.960 -0.059 0.000 0.228 116 G HA3 0.557 4.482 3.960 -0.059 0.000 0.228 116 G C -1.185 173.912 174.900 0.329 0.000 1.198 116 G CA 0.318 45.623 45.100 0.342 0.000 0.948 116 G HN 1.664 nan 8.290 nan 0.000 0.487 117 S N -1.593 114.342 115.700 0.391 0.000 2.570 117 S HA 0.545 4.979 4.470 -0.059 0.000 0.270 117 S C -0.022 174.834 174.600 0.427 0.000 1.149 117 S CA -0.404 58.002 58.200 0.343 0.000 0.837 117 S CB 2.211 65.515 63.200 0.172 0.000 1.124 117 S HN 0.478 nan 8.310 nan 0.000 0.465 118 Q N 0.419 120.486 119.800 0.445 0.000 2.269 118 Q HA 0.349 4.654 4.340 -0.059 0.000 0.201 118 Q C 0.061 176.169 176.000 0.180 0.000 0.946 118 Q CA 0.960 56.938 55.803 0.290 0.000 0.877 118 Q CB 0.005 28.873 28.738 0.216 0.000 0.963 118 Q HN 0.733 nan 8.270 nan 0.000 0.472 119 I N 1.462 122.165 120.570 0.221 0.000 2.509 119 I HA 0.274 4.409 4.170 -0.059 0.000 0.293 119 I C -2.428 173.768 176.117 0.131 0.000 1.020 119 I CA -2.613 58.783 61.300 0.161 0.000 1.088 119 I CB 2.169 40.294 38.000 0.207 0.000 1.267 119 I HN -0.228 nan 8.210 nan 0.000 0.430 120 P HA 0.060 nan 4.420 nan 0.000 0.266 120 P C 0.833 178.163 177.300 0.050 0.000 1.195 120 P CA -0.008 63.123 63.100 0.052 0.000 0.768 120 P CB 0.718 32.424 31.700 0.010 0.000 0.838 121 L N 2.277 123.523 121.223 0.039 0.000 2.349 121 L HA -0.226 4.079 4.340 -0.059 0.000 0.220 121 L C 1.996 178.908 176.870 0.070 0.000 1.130 121 L CA 1.410 56.277 54.840 0.046 0.000 0.791 121 L CB -0.436 41.636 42.059 0.022 0.000 0.918 121 L HN 0.451 nan 8.230 nan 0.000 0.444 122 A N -0.957 121.894 122.820 0.052 0.000 2.072 122 A HA -0.018 4.267 4.320 -0.059 0.000 0.216 122 A C 0.977 178.596 177.584 0.057 0.000 1.156 122 A CA 0.378 52.462 52.037 0.079 0.000 0.701 122 A CB -0.066 18.866 19.000 -0.114 0.000 0.816 122 A HN 0.373 nan 8.150 nan 0.000 0.458 123 E N -0.916 119.310 120.200 0.042 0.000 2.280 123 E HA 0.428 4.743 4.350 -0.059 0.000 0.264 123 E C -0.974 175.662 176.600 0.060 0.000 1.064 123 E CA -0.958 55.471 56.400 0.048 0.000 0.900 123 E CB 1.002 30.730 29.700 0.046 0.000 1.123 123 E HN 0.241 nan 8.360 nan 0.000 0.418 124 L N 1.519 122.777 121.223 0.057 0.000 2.439 124 L HA 0.073 4.378 4.340 -0.059 0.000 0.269 124 L C 0.510 177.428 176.870 0.080 0.000 1.179 124 L CA 0.744 55.618 54.840 0.058 0.000 0.828 124 L CB 0.011 42.099 42.059 0.049 0.000 1.106 124 L HN 0.573 nan 8.230 nan 0.000 0.467 125 R N 0.911 121.453 120.500 0.070 0.000 3.951 125 R HA -0.173 4.132 4.340 -0.059 0.000 0.352 125 R C 0.337 176.701 176.300 0.108 0.000 1.178 125 R CA 0.755 56.906 56.100 0.085 0.000 0.949 125 R CB -2.331 28.063 30.300 0.156 0.000 1.452 125 R HN 0.668 nan 8.270 nan 0.000 0.540 126 S N 1.338 117.091 115.700 0.088 0.000 2.558 126 S HA 0.011 4.445 4.470 -0.059 0.000 0.288 126 S C 1.190 175.806 174.600 0.026 0.000 1.318 126 S CA 0.197 58.458 58.200 0.102 0.000 1.056 126 S CB 0.565 63.811 63.200 0.076 0.000 0.853 126 S HN 0.331 nan 8.310 nan 0.000 0.505 127 D N 3.292 123.728 120.400 0.060 0.000 2.349 127 D HA 0.132 4.737 4.640 -0.059 0.000 0.214 127 D C 1.588 177.863 176.300 -0.041 0.000 1.063 127 D CA 0.407 54.365 54.000 -0.070 0.000 0.847 127 D CB -0.691 40.075 40.800 -0.056 0.000 0.933 127 D HN 0.600 nan 8.370 nan 0.000 0.513 128 G N 2.010 110.823 108.800 0.021 0.000 2.433 128 G HA2 -0.350 3.574 3.960 -0.059 0.000 0.216 128 G HA3 -0.350 3.574 3.960 -0.059 0.000 0.216 128 G C 1.590 176.512 174.900 0.036 0.000 1.186 128 G CA 1.233 46.347 45.100 0.023 0.000 0.779 128 G HN 0.481 nan 8.290 nan 0.000 0.543 129 Q N -0.276 119.568 119.800 0.074 0.000 2.096 129 Q HA -0.102 4.203 4.340 -0.059 0.000 0.204 129 Q C 2.470 178.545 176.000 0.124 0.000 0.982 129 Q CA 1.568 57.502 55.803 0.219 0.000 0.850 129 Q CB -0.475 28.411 28.738 0.246 0.000 0.901 129 Q HN 0.414 nan 8.270 nan 0.000 0.422 130 I N 2.084 122.652 120.570 -0.004 0.000 2.252 130 I HA -0.204 3.930 4.170 -0.059 0.000 0.245 130 I C 1.592 177.669 176.117 -0.067 0.000 1.102 130 I CA 1.281 62.535 61.300 -0.077 0.000 1.385 130 I CB -0.364 37.576 38.000 -0.100 0.000 1.064 130 I HN 0.172 nan 8.210 nan 0.000 0.414 131 N N 0.236 118.909 118.700 -0.044 0.000 2.188 131 N HA -0.145 4.559 4.740 -0.059 0.000 0.184 131 N C 1.811 177.299 175.510 -0.036 0.000 1.018 131 N CA 1.361 54.420 53.050 0.015 0.000 0.858 131 N CB -0.537 37.889 38.487 -0.102 0.000 0.989 131 N HN 0.333 nan 8.380 nan 0.000 0.426 132 L N 1.214 122.421 121.223 -0.028 0.000 2.027 132 L HA -0.003 4.301 4.340 -0.059 0.000 0.206 132 L C 1.981 178.764 176.870 -0.146 0.000 1.074 132 L CA 1.277 56.092 54.840 -0.042 0.000 0.745 132 L CB -0.887 41.206 42.059 0.057 0.000 0.898 132 L HN 0.112 nan 8.230 nan 0.000 0.433 133 L N 0.055 121.150 121.223 -0.215 0.000 2.012 133 L HA -0.249 4.056 4.340 -0.059 0.000 0.210 133 L C 2.286 178.942 176.870 -0.357 0.000 1.073 133 L CA 1.946 56.502 54.840 -0.475 0.000 0.748 133 L CB -1.339 40.337 42.059 -0.639 0.000 0.891 133 L HN 0.462 nan 8.230 nan 0.000 0.431 134 N N 0.313 118.792 118.700 -0.368 0.000 2.120 134 N HA -0.128 4.577 4.740 -0.059 0.000 0.188 134 N C 1.827 176.933 175.510 -0.674 0.000 1.024 134 N CA 1.610 54.344 53.050 -0.528 0.000 0.852 134 N CB -0.140 37.930 38.487 -0.695 0.000 1.003 134 N HN 0.454 nan 8.380 nan 0.000 0.424 135 A N 1.322 123.761 122.820 -0.635 0.000 1.902 135 A HA -0.056 4.229 4.320 -0.059 0.000 0.217 135 A C 2.437 179.867 177.584 -0.258 0.000 1.181 135 A CA 0.888 52.654 52.037 -0.452 0.000 0.623 135 A CB -0.709 18.159 19.000 -0.219 0.000 0.818 135 A HN 0.195 nan 8.150 nan 0.000 0.443 136 L N -2.357 118.727 121.223 -0.232 0.000 1.994 136 L HA -0.203 4.102 4.340 -0.059 0.000 0.208 136 L C 2.601 179.405 176.870 -0.111 0.000 1.071 136 L CA 1.967 56.698 54.840 -0.181 0.000 0.745 136 L CB -0.704 41.200 42.059 -0.258 0.000 0.892 136 L HN 0.575 nan 8.230 nan 0.000 0.431 137 Y N -0.025 120.140 120.300 -0.225 0.000 2.181 137 Y HA -0.239 4.275 4.550 -0.059 0.000 0.288 137 Y C 2.385 178.240 175.900 -0.075 0.000 1.146 137 Y CA 1.573 59.586 58.100 -0.145 0.000 1.164 137 Y CB -0.068 38.292 38.460 -0.166 0.000 0.982 137 Y HN -0.153 nan 8.280 nan 0.000 0.515 138 V N 0.037 119.937 119.914 -0.023 0.000 2.307 138 V HA -0.298 3.787 4.120 -0.059 0.000 0.245 138 V C 2.620 178.696 176.094 -0.031 0.000 1.045 138 V CA 1.688 63.984 62.300 -0.005 0.000 1.024 138 V CB -1.397 30.357 31.823 -0.115 0.000 0.651 138 V HN 0.552 nan 8.190 nan 0.000 0.449 139 A N -0.157 122.618 122.820 -0.076 0.000 1.940 139 A HA -0.129 4.156 4.320 -0.059 0.000 0.219 139 A C 2.329 179.859 177.584 -0.089 0.000 1.176 139 A CA 2.238 54.240 52.037 -0.058 0.000 0.631 139 A CB -0.584 18.378 19.000 -0.062 0.000 0.814 139 A HN 0.578 nan 8.150 nan 0.000 0.446 140 A N -0.719 122.016 122.820 -0.141 0.000 1.935 140 A HA -0.013 4.272 4.320 -0.059 0.000 0.214 140 A C 1.866 179.304 177.584 -0.243 0.000 1.178 140 A CA 1.241 53.173 52.037 -0.176 0.000 0.640 140 A CB -0.213 18.678 19.000 -0.180 0.000 0.825 140 A HN 0.548 nan 8.150 nan 0.000 0.447 141 N N -2.017 116.483 118.700 -0.334 0.000 2.368 141 N HA 0.087 4.792 4.740 -0.059 0.000 0.178 141 N C -0.755 174.411 175.510 -0.573 0.000 1.076 141 N CA 0.579 53.345 53.050 -0.473 0.000 0.889 141 N CB 0.408 38.474 38.487 -0.700 0.000 1.040 141 N HN 0.488 nan 8.380 nan 0.000 0.463 142 Y N 1.542 121.747 120.300 -0.159 0.000 2.470 142 Y HA 0.326 4.841 4.550 -0.059 0.000 0.352 142 Y C -2.309 173.554 175.900 -0.062 0.000 0.967 142 Y CA -2.080 55.971 58.100 -0.082 0.000 1.121 142 Y CB 0.841 39.275 38.460 -0.043 0.000 1.149 142 Y HN -0.069 nan 8.280 nan 0.000 0.641 143 P HA 0.162 nan 4.420 nan 0.000 0.271 143 P C -0.223 177.089 177.300 0.020 0.000 1.226 143 P CA 0.565 63.669 63.100 0.007 0.000 0.765 143 P CB 1.548 33.232 31.700 -0.026 0.000 0.835 144 I N 3.639 124.228 120.570 0.033 0.000 2.439 144 I HA 0.192 4.327 4.170 -0.059 0.000 0.285 144 I C 0.402 176.532 176.117 0.021 0.000 1.021 144 I CA -0.781 60.527 61.300 0.014 0.000 1.091 144 I CB 1.528 39.543 38.000 0.025 0.000 1.242 144 I HN 0.126 nan 8.210 nan 0.000 0.439 145 N N 7.354 126.044 118.700 -0.017 0.000 3.103 145 N HA 0.188 4.893 4.740 -0.059 0.000 0.305 145 N C -0.529 175.021 175.510 0.066 0.000 1.232 145 N CA 0.214 53.287 53.050 0.039 0.000 1.190 145 N CB 0.122 38.622 38.487 0.022 0.000 1.461 145 N HN 0.656 nan 8.380 nan 0.000 0.538 146 E N -0.988 119.254 120.200 0.069 0.000 2.445 146 E HA 0.332 4.647 4.350 -0.059 0.000 0.279 146 E C -0.894 175.731 176.600 0.043 0.000 1.018 146 E CA -0.900 55.531 56.400 0.052 0.000 0.816 146 E CB 1.824 31.534 29.700 0.016 0.000 1.356 146 E HN -0.136 nan 8.360 nan 0.000 0.462 147 V N 1.978 121.889 119.914 -0.005 0.000 2.432 147 V HA 0.264 4.349 4.120 -0.059 0.000 0.271 147 V C 0.246 176.327 176.094 -0.022 0.000 1.046 147 V CA 0.125 62.416 62.300 -0.015 0.000 0.945 147 V CB 0.482 32.258 31.823 -0.078 0.000 0.992 147 V HN 0.800 nan 8.190 nan 0.000 0.471 148 T N 3.215 117.778 114.554 0.016 0.000 2.926 148 T HA 0.791 5.106 4.350 -0.059 0.000 0.289 148 T C -0.800 173.919 174.700 0.032 0.000 1.054 148 T CA -0.841 61.276 62.100 0.029 0.000 1.015 148 T CB 2.065 70.972 68.868 0.065 0.000 1.167 148 T HN 0.445 nan 8.240 nan 0.000 0.526 149 L N 1.341 122.597 121.223 0.055 0.000 2.376 149 L HA 0.721 5.026 4.340 -0.059 0.000 0.275 149 L C -1.716 175.251 176.870 0.163 0.000 0.987 149 L CA -1.100 53.760 54.840 0.033 0.000 0.828 149 L CB 1.321 43.297 42.059 -0.138 0.000 1.249 149 L HN 0.796 nan 8.230 nan 0.000 0.409 150 F N 5.625 125.619 119.950 0.073 0.000 2.420 150 F HA 0.654 5.146 4.527 -0.059 0.000 0.342 150 F C -1.334 174.613 175.800 0.246 0.000 1.113 150 F CA -0.339 57.717 58.000 0.093 0.000 1.059 150 F CB 1.176 40.185 39.000 0.015 0.000 1.128 150 F HN 0.386 nan 8.300 nan 0.000 0.475 151 F N 5.553 125.155 119.950 -0.580 0.000 2.639 151 F HA 0.202 4.694 4.527 -0.058 0.000 0.320 151 F C 0.049 175.687 175.800 -0.269 0.000 1.128 151 F CA -0.992 56.903 58.000 -0.175 0.000 1.037 151 F CB 1.212 40.327 39.000 0.191 0.000 1.288 151 F HN 0.652 nan 8.300 nan 0.000 0.463 152 N N 4.878 123.451 118.700 -0.211 0.000 2.688 152 N HA -0.265 4.440 4.740 -0.059 0.000 0.258 152 N C -0.307 175.096 175.510 -0.179 0.000 1.016 152 N CA 1.022 54.024 53.050 -0.080 0.000 0.747 152 N CB -0.499 38.090 38.487 0.170 0.000 0.895 152 N HN 0.885 nan 8.380 nan 0.000 0.543 153 N N -1.502 117.018 118.700 -0.300 0.000 2.800 153 N HA -0.194 4.511 4.740 -0.059 0.000 0.250 153 N C -0.723 174.577 175.510 -0.349 0.000 1.078 153 N CA 1.369 54.314 53.050 -0.176 0.000 0.804 153 N CB -0.762 37.691 38.487 -0.056 0.000 1.135 153 N HN 0.666 nan 8.380 nan 0.000 0.565 154 R N -0.105 119.938 120.500 -0.763 0.000 2.686 154 R HA 0.557 4.862 4.340 -0.059 0.000 0.283 154 R C -0.837 174.895 176.300 -0.946 0.000 0.978 154 R CA -0.838 54.831 56.100 -0.718 0.000 0.897 154 R CB 1.978 31.837 30.300 -0.734 0.000 1.192 154 R HN 0.018 nan 8.270 nan 0.000 0.457 155 L N 3.049 123.943 121.223 -0.548 0.000 2.305 155 L HA 0.466 4.771 4.340 -0.059 0.000 0.284 155 L C -1.568 175.083 176.870 -0.365 0.000 1.013 155 L CA -0.325 54.373 54.840 -0.236 0.000 0.819 155 L CB 0.778 42.890 42.059 0.090 0.000 1.227 155 L HN 0.460 nan 8.230 nan 0.000 0.417 156 Y N 3.082 123.371 120.300 -0.018 0.000 2.528 156 Y HA 0.538 5.053 4.550 -0.058 0.000 0.335 156 Y C 0.228 176.106 175.900 -0.037 0.000 1.093 156 Y CA -0.784 57.297 58.100 -0.031 0.000 1.134 156 Y CB 1.067 39.498 38.460 -0.049 0.000 1.253 156 Y HN 0.500 nan 8.280 nan 0.000 0.478 157 R N 0.729 121.307 120.500 0.129 0.000 2.401 157 R HA 0.158 4.463 4.340 -0.059 0.000 0.299 157 R C 1.214 177.510 176.300 -0.006 0.000 1.064 157 R CA 0.593 56.712 56.100 0.033 0.000 1.000 157 R CB 0.334 30.639 30.300 0.008 0.000 0.973 157 R HN 1.051 nan 8.270 nan 0.000 0.438 158 G N 4.222 112.989 108.800 -0.054 0.000 2.513 158 G HA2 -0.386 3.539 3.960 -0.059 0.000 0.219 158 G HA3 -0.386 3.539 3.960 -0.059 0.000 0.219 158 G C 0.840 175.644 174.900 -0.160 0.000 1.160 158 G CA 1.117 46.147 45.100 -0.116 0.000 0.767 158 G HN 0.920 nan 8.290 nan 0.000 0.571 159 N N -0.608 117.981 118.700 -0.186 0.000 2.421 159 N HA 0.075 4.780 4.740 -0.059 0.000 0.201 159 N C 1.125 176.567 175.510 -0.113 0.000 1.198 159 N CA -0.177 52.758 53.050 -0.192 0.000 0.838 159 N CB 0.166 38.459 38.487 -0.323 0.000 1.011 159 N HN 0.129 nan 8.380 nan 0.000 0.463 160 R N 0.565 121.007 120.500 -0.096 0.000 2.531 160 R HA 0.080 4.385 4.340 -0.059 0.000 0.316 160 R C 0.449 176.688 176.300 -0.101 0.000 0.955 160 R CA 0.249 56.307 56.100 -0.070 0.000 1.120 160 R CB 0.630 30.912 30.300 -0.030 0.000 1.361 160 R HN 0.349 nan 8.270 nan 0.000 0.534 161 T N -1.091 113.383 114.554 -0.134 0.000 2.918 161 T HA 0.787 5.102 4.350 -0.059 0.000 0.283 161 T C -0.005 174.606 174.700 -0.147 0.000 1.001 161 T CA -0.597 61.400 62.100 -0.172 0.000 1.041 161 T CB 2.317 71.065 68.868 -0.200 0.000 1.028 161 T HN 0.113 nan 8.240 nan 0.000 0.511 162 A N 1.202 123.960 122.820 -0.104 0.000 2.566 162 A HA 0.622 4.906 4.320 -0.059 0.000 0.297 162 A C -0.594 176.927 177.584 -0.105 0.000 1.059 162 A CA -1.057 50.912 52.037 -0.114 0.000 0.691 162 A CB 1.357 20.257 19.000 -0.167 0.000 1.282 162 A HN 0.960 nan 8.150 nan 0.000 0.401 163 K N 1.651 121.934 120.400 -0.194 0.000 2.315 163 K HA 0.491 4.776 4.320 -0.059 0.000 0.291 163 K C 0.769 177.106 176.600 -0.438 0.000 1.074 163 K CA 0.535 56.470 56.287 -0.587 0.000 0.936 163 K CB 0.588 32.760 32.500 -0.548 0.000 1.049 163 K HN 0.807 nan 8.250 nan 0.000 0.471 164 A N 4.715 127.227 122.820 -0.513 0.000 2.197 164 A HA 0.087 4.372 4.320 -0.059 0.000 0.210 164 A C -0.121 177.015 177.584 -0.746 0.000 1.180 164 A CA 0.178 51.864 52.037 -0.585 0.000 0.846 164 A CB 0.241 18.843 19.000 -0.665 0.000 0.884 164 A HN 0.730 nan 8.150 nan 0.000 0.487 165 H N -0.660 118.265 119.070 -0.242 0.000 2.866 165 H HA 0.483 5.004 4.556 -0.058 0.000 0.287 165 H C 1.029 176.232 175.328 -0.208 0.000 1.106 165 H CA 0.021 55.961 56.048 -0.179 0.000 1.396 165 H CB 1.070 30.753 29.762 -0.133 0.000 1.469 165 H HN 0.264 nan 8.280 nan 0.000 0.500 166 A N 1.985 124.745 122.820 -0.100 0.000 1.978 166 A HA -0.160 4.125 4.320 -0.059 0.000 0.220 166 A C 1.505 179.032 177.584 -0.095 0.000 1.170 166 A CA 1.620 53.588 52.037 -0.114 0.000 0.636 166 A CB 0.089 19.038 19.000 -0.085 0.000 0.810 166 A HN 0.546 nan 8.150 nan 0.000 0.448 167 D N -1.249 119.105 120.400 -0.076 0.000 2.407 167 D HA 0.164 4.769 4.640 -0.059 0.000 0.208 167 D C 0.910 177.106 176.300 -0.172 0.000 1.083 167 D CA 0.607 54.542 54.000 -0.110 0.000 0.844 167 D CB 0.375 41.123 40.800 -0.087 0.000 0.967 167 D HN 0.390 nan 8.370 nan 0.000 0.506 168 G N -0.334 108.393 108.800 -0.122 0.000 2.462 168 G HA2 0.289 4.214 3.960 -0.059 0.000 0.319 168 G HA3 0.289 4.214 3.960 -0.059 0.000 0.319 168 G C 0.134 174.982 174.900 -0.087 0.000 1.171 168 G CA -0.502 44.510 45.100 -0.146 0.000 0.920 168 G HN -0.127 nan 8.290 nan 0.000 0.499 169 F N -0.103 119.908 119.950 0.101 0.000 2.407 169 F HA 0.046 4.538 4.527 -0.058 0.000 0.299 169 F C 1.812 177.787 175.800 0.292 0.000 1.097 169 F CA 0.675 58.786 58.000 0.186 0.000 1.422 169 F CB 0.247 39.305 39.000 0.096 0.000 1.067 169 F HN 0.402 nan 8.300 nan 0.000 0.539 170 D N -0.126 120.472 120.400 0.331 0.000 3.057 170 D HA 0.217 4.822 4.640 -0.059 0.000 0.246 170 D C 1.404 177.841 176.300 0.228 0.000 1.238 170 D CA 0.217 54.396 54.000 0.298 0.000 0.949 170 D CB 0.099 40.989 40.800 0.150 0.000 1.086 170 D HN 0.169 nan 8.370 nan 0.000 0.487 171 A N 0.408 123.319 122.820 0.152 0.000 1.972 171 A HA -0.015 4.270 4.320 -0.059 0.000 0.219 171 A C 0.501 177.723 177.584 -0.603 0.000 1.169 171 A CA 0.592 52.456 52.037 -0.288 0.000 0.635 171 A CB -0.361 18.268 19.000 -0.619 0.000 0.810 171 A HN 0.344 nan 8.150 nan 0.000 0.446 172 F N -1.584 118.236 119.950 -0.217 0.000 2.470 172 F HA 0.668 5.159 4.527 -0.059 0.000 0.329 172 F C 0.440 176.014 175.800 -0.376 0.000 1.072 172 F CA -0.222 57.577 58.000 -0.334 0.000 0.989 172 F CB 1.729 40.471 39.000 -0.431 0.000 1.193 172 F HN 0.160 nan 8.300 nan 0.000 0.481 173 A N 0.804 123.443 122.820 -0.302 0.000 2.515 173 A HA 0.688 4.973 4.320 -0.059 0.000 0.296 173 A C -1.007 176.315 177.584 -0.438 0.000 1.094 173 A CA -0.659 51.160 52.037 -0.364 0.000 0.718 173 A CB 1.671 20.567 19.000 -0.173 0.000 1.307 173 A HN 0.578 nan 8.150 nan 0.000 0.408 174 S N 1.716 117.222 115.700 -0.323 0.000 2.130 174 S HA 0.439 4.874 4.470 -0.059 0.000 0.165 174 S C -1.509 173.060 174.600 -0.052 0.000 1.677 174 S CA -1.157 56.947 58.200 -0.160 0.000 1.227 174 S CB 0.569 63.768 63.200 -0.001 0.000 1.115 174 S HN 0.511 nan 8.310 nan 0.000 0.452 175 P HA -0.124 nan 4.420 nan 0.000 0.216 175 P C 0.441 177.736 177.300 -0.009 0.000 1.154 175 P CA 1.388 64.468 63.100 -0.034 0.000 0.865 175 P CB 0.075 31.744 31.700 -0.051 0.000 0.789 176 N N -0.884 117.811 118.700 -0.010 0.000 2.203 176 N HA 0.196 4.900 4.740 -0.059 0.000 0.207 176 N C 0.145 175.663 175.510 0.014 0.000 1.130 176 N CA -0.016 53.036 53.050 0.003 0.000 0.861 176 N CB 0.728 39.214 38.487 -0.001 0.000 1.005 176 N HN 0.195 nan 8.380 nan 0.000 0.507 177 L N 0.451 121.688 121.223 0.024 0.000 2.513 177 L HA 0.505 4.810 4.340 -0.059 0.000 0.261 177 L C -2.768 174.143 176.870 0.068 0.000 0.945 177 L CA -1.500 53.363 54.840 0.039 0.000 0.848 177 L CB 2.548 44.628 42.059 0.034 0.000 1.334 177 L HN -0.213 nan 8.230 nan 0.000 0.407 178 P HA 0.345 nan 4.420 nan 0.000 0.272 178 P C -2.635 174.718 177.300 0.087 0.000 1.240 178 P CA -0.959 62.184 63.100 0.072 0.000 0.791 178 P CB -0.029 31.695 31.700 0.040 0.000 0.978 179 P HA 0.127 nan 4.420 nan 0.000 0.272 179 P C 0.456 177.733 177.300 -0.039 0.000 1.240 179 P CA 0.121 63.202 63.100 -0.032 0.000 0.791 179 P CB 0.371 31.946 31.700 -0.209 0.000 0.978 180 L N -0.087 121.100 121.223 -0.060 0.000 2.354 180 L HA 0.266 4.571 4.340 -0.059 0.000 0.212 180 L C 0.985 177.833 176.870 -0.036 0.000 1.091 180 L CA 0.626 55.450 54.840 -0.026 0.000 0.828 180 L CB -0.090 41.966 42.059 -0.005 0.000 0.973 180 L HN 0.280 nan 8.230 nan 0.000 0.461 181 L N -0.510 120.668 121.223 -0.074 0.000 2.506 181 L HA 0.473 4.778 4.340 -0.059 0.000 0.257 181 L C -1.565 175.244 176.870 -0.101 0.000 0.964 181 L CA -0.486 54.316 54.840 -0.064 0.000 0.836 181 L CB 2.899 44.943 42.059 -0.027 0.000 1.384 181 L HN -0.123 nan 8.230 nan 0.000 0.410 182 E N 2.718 122.867 120.200 -0.085 0.000 2.272 182 E HA 0.733 5.048 4.350 -0.059 0.000 0.269 182 E C -1.545 175.019 176.600 -0.061 0.000 0.877 182 E CA -0.773 55.577 56.400 -0.084 0.000 0.755 182 E CB 2.209 31.865 29.700 -0.073 0.000 1.192 182 E HN 0.752 nan 8.360 nan 0.000 0.422 183 A N 2.793 125.595 122.820 -0.030 0.000 2.304 183 A HA 0.808 5.093 4.320 -0.059 0.000 0.323 183 A C -0.025 177.534 177.584 -0.042 0.000 1.195 183 A CA 0.252 52.273 52.037 -0.028 0.000 0.826 183 A CB 1.439 20.467 19.000 0.047 0.000 1.184 183 A HN 0.706 nan 8.150 nan 0.000 0.496 184 G N 0.080 108.844 108.800 -0.059 0.000 3.039 184 G HA2 0.420 4.345 3.960 -0.059 0.000 0.202 184 G HA3 0.420 4.345 3.960 -0.059 0.000 0.202 184 G C 0.670 175.498 174.900 -0.120 0.000 1.151 184 G CA -0.235 44.823 45.100 -0.070 0.000 0.836 184 G HN 0.484 nan 8.290 nan 0.000 0.598 185 I N 0.805 121.278 120.570 -0.162 0.000 2.335 185 I HA -0.024 4.111 4.170 -0.059 0.000 0.251 185 I C 0.593 176.441 176.117 -0.448 0.000 1.129 185 I CA 1.023 62.135 61.300 -0.312 0.000 1.402 185 I CB -0.200 37.576 38.000 -0.373 0.000 1.069 185 I HN 0.180 nan 8.210 nan 0.000 0.424 186 H N -0.299 118.743 119.070 -0.047 0.000 2.731 186 H HA 0.511 5.032 4.556 -0.059 0.000 0.368 186 H C -0.466 174.809 175.328 -0.089 0.000 1.168 186 H CA -0.827 55.198 56.048 -0.038 0.000 1.181 186 H CB 2.212 31.968 29.762 -0.010 0.000 1.743 186 H HN -0.115 nan 8.280 nan 0.000 0.547 187 I N 1.877 122.437 120.570 -0.016 0.000 2.331 187 I HA 0.265 4.400 4.170 -0.059 0.000 0.292 187 I C 0.394 176.363 176.117 -0.247 0.000 0.998 187 I CA -0.285 60.850 61.300 -0.274 0.000 1.267 187 I CB 1.001 38.561 38.000 -0.733 0.000 1.386 187 I HN 0.192 nan 8.210 nan 0.000 0.476 188 R N 6.691 127.099 120.500 -0.153 0.000 2.480 188 R HA 0.487 4.792 4.340 -0.059 0.000 0.306 188 R C -0.800 175.466 176.300 -0.056 0.000 0.958 188 R CA -0.755 55.305 56.100 -0.067 0.000 0.861 188 R CB 1.294 31.582 30.300 -0.020 0.000 1.171 188 R HN 0.588 nan 8.270 nan 0.000 0.445 189 R N 4.105 124.604 120.500 -0.002 0.000 2.340 189 R HA 0.270 4.574 4.340 -0.059 0.000 0.300 189 R C -0.177 176.128 176.300 0.007 0.000 1.069 189 R CA -0.297 55.814 56.100 0.017 0.000 0.984 189 R CB 0.823 31.163 30.300 0.066 0.000 1.003 189 R HN 0.440 nan 8.270 nan 0.000 0.459 190 L N 1.985 123.206 121.223 -0.003 0.000 2.439 190 L HA 0.189 4.493 4.340 -0.059 0.000 0.259 190 L C 0.987 177.860 176.870 0.005 0.000 1.129 190 L CA -0.606 54.233 54.840 -0.002 0.000 0.803 190 L CB 0.652 42.706 42.059 -0.009 0.000 1.161 190 L HN 0.587 nan 8.230 nan 0.000 0.462 191 N N 0.315 119.018 118.700 0.006 0.000 2.441 191 N HA 0.012 4.717 4.740 -0.059 0.000 0.225 191 N C -0.335 175.180 175.510 0.008 0.000 1.208 191 N CA 0.091 53.146 53.050 0.007 0.000 0.847 191 N CB -0.160 38.331 38.487 0.007 0.000 1.121 191 N HN 0.539 nan 8.380 nan 0.000 0.479 192 T N 3.636 118.195 114.554 0.008 0.000 2.853 192 T HA 0.100 4.415 4.350 -0.059 0.000 0.298 192 T C -1.941 172.765 174.700 0.010 0.000 0.978 192 T CA -0.802 61.305 62.100 0.011 0.000 1.152 192 T CB 0.768 69.644 68.868 0.013 0.000 0.914 192 T HN 0.214 nan 8.240 nan 0.000 0.539 193 P HA 0.115 nan 4.420 nan 0.000 0.264 193 P C -2.362 174.945 177.300 0.011 0.000 1.183 193 P CA -1.065 62.042 63.100 0.012 0.000 0.763 193 P CB -0.227 31.481 31.700 0.014 0.000 0.807 194 P HA 0.166 nan 4.420 nan 0.000 0.272 194 P C -0.388 176.923 177.300 0.019 0.000 1.223 194 P CA -0.218 62.886 63.100 0.006 0.000 0.784 194 P CB 0.709 32.408 31.700 -0.002 0.000 0.923 195 A N 4.136 126.969 122.820 0.022 0.000 2.304 195 A HA 0.511 4.796 4.320 -0.059 0.000 0.271 195 A C -1.966 175.657 177.584 0.065 0.000 1.091 195 A CA -1.541 50.515 52.037 0.033 0.000 0.812 195 A CB -0.990 18.020 19.000 0.016 0.000 1.056 195 A HN 0.485 nan 8.150 nan 0.000 0.489 196 P HA 0.002 nan 4.420 nan 0.000 0.263 196 P C -0.906 176.464 177.300 0.117 0.000 1.195 196 P CA 0.746 63.891 63.100 0.075 0.000 0.762 196 P CB 0.167 31.899 31.700 0.053 0.000 0.799 197 H N 2.337 121.417 119.070 0.016 0.000 2.823 197 H HA 0.382 4.902 4.556 -0.059 0.000 0.332 197 H C -0.267 175.077 175.328 0.026 0.000 0.980 197 H CA -0.532 55.526 56.048 0.018 0.000 1.286 197 H CB 1.356 31.130 29.762 0.019 0.000 1.541 197 H HN 0.517 nan 8.280 nan 0.000 0.521 198 G N 3.651 112.229 108.800 -0.370 0.000 2.432 198 G HA2 0.224 4.149 3.960 -0.059 0.000 0.257 198 G HA3 0.224 4.149 3.960 -0.059 0.000 0.257 198 G C -0.462 174.217 174.900 -0.369 0.000 1.238 198 G CA -0.479 44.465 45.100 -0.260 0.000 0.838 198 G HN 0.688 nan 8.290 nan 0.000 0.547 199 E N 0.095 120.216 120.200 -0.133 0.000 2.191 199 E HA 0.641 4.956 4.350 -0.059 0.000 0.274 199 E C 0.445 177.030 176.600 -0.024 0.000 0.948 199 E CA 0.016 56.388 56.400 -0.047 0.000 0.802 199 E CB 1.978 31.701 29.700 0.037 0.000 1.137 199 E HN 0.917 nan 8.360 nan 0.000 0.397 200 G N 1.798 110.600 108.800 0.004 0.000 2.293 200 G HA2 -0.136 3.789 3.960 -0.059 0.000 0.282 200 G HA3 -0.136 3.789 3.960 -0.059 0.000 0.282 200 G C -1.128 173.781 174.900 0.015 0.000 1.299 200 G CA -0.952 44.154 45.100 0.010 0.000 1.018 200 G HN 0.569 nan 8.290 nan 0.000 0.478 201 E N -0.431 119.772 120.200 0.006 0.000 2.392 201 E HA 0.376 4.690 4.350 -0.059 0.000 0.264 201 E C 0.430 176.998 176.600 -0.054 0.000 1.024 201 E CA -0.646 55.753 56.400 -0.000 0.000 0.903 201 E CB 0.744 30.441 29.700 -0.005 0.000 0.963 201 E HN 0.739 nan 8.360 nan 0.000 0.432 202 L N 5.450 126.609 121.223 -0.106 0.000 2.490 202 L HA 0.185 4.490 4.340 -0.059 0.000 0.274 202 L C -0.832 175.914 176.870 -0.207 0.000 1.201 202 L CA 0.834 55.527 54.840 -0.245 0.000 0.869 202 L CB 0.312 42.003 42.059 -0.613 0.000 1.123 202 L HN 0.490 nan 8.230 nan 0.000 0.484 203 I N 5.664 126.116 120.570 -0.197 0.000 2.436 203 I HA 0.337 4.472 4.170 -0.059 0.000 0.289 203 I C -0.982 174.962 176.117 -0.289 0.000 1.010 203 I CA -0.813 60.344 61.300 -0.239 0.000 1.098 203 I CB 1.892 39.754 38.000 -0.230 0.000 1.266 203 I HN 0.240 nan 8.210 nan 0.000 0.434 204 V N 5.609 125.353 119.914 -0.283 0.000 2.350 204 V HA 0.279 4.364 4.120 -0.059 0.000 0.285 204 V C -0.605 175.390 176.094 -0.165 0.000 1.014 204 V CA -0.732 61.466 62.300 -0.170 0.000 0.831 204 V CB 0.944 32.708 31.823 -0.097 0.000 1.000 204 V HN 0.591 nan 8.190 nan 0.000 0.433 205 H N 6.079 125.210 119.070 0.102 0.000 2.668 205 H HA 0.389 4.910 4.556 -0.058 0.000 0.303 205 H C -2.216 173.209 175.328 0.161 0.000 1.074 205 H CA -1.578 54.568 56.048 0.163 0.000 1.406 205 H CB 0.817 30.777 29.762 0.331 0.000 1.442 205 H HN 0.459 nan 8.280 nan 0.000 0.482 206 P HA 0.164 nan 4.420 nan 0.000 0.276 206 P C -0.292 177.122 177.300 0.190 0.000 1.244 206 P CA -0.400 62.800 63.100 0.167 0.000 0.801 206 P CB 1.511 33.276 31.700 0.107 0.000 1.006 207 I N -1.857 118.816 120.570 0.172 0.000 2.892 207 I HA 0.746 4.881 4.170 -0.059 0.000 0.306 207 I C -0.425 175.762 176.117 0.117 0.000 1.078 207 I CA -0.934 60.473 61.300 0.178 0.000 1.032 207 I CB 2.440 40.598 38.000 0.264 0.000 1.229 207 I HN 0.301 nan 8.210 nan 0.000 0.435 208 T N 0.037 114.658 114.554 0.112 0.000 2.893 208 T HA 0.589 4.903 4.350 -0.059 0.000 0.291 208 T C -2.846 171.911 174.700 0.096 0.000 1.028 208 T CA -1.963 60.181 62.100 0.073 0.000 0.995 208 T CB 1.561 70.458 68.868 0.048 0.000 1.051 208 T HN 0.600 nan 8.240 nan 0.000 0.470 209 P HA 0.070 nan 4.420 nan 0.000 0.263 209 P C -0.998 176.346 177.300 0.073 0.000 1.175 209 P CA 0.196 63.341 63.100 0.076 0.000 0.761 209 P CB 0.340 32.055 31.700 0.025 0.000 0.794 210 Q N 3.173 123.028 119.800 0.092 0.000 2.285 210 Q HA 0.374 4.678 4.340 -0.059 0.000 0.269 210 Q C -2.450 173.523 176.000 -0.044 0.000 1.030 210 Q CA -1.865 53.908 55.803 -0.050 0.000 0.788 210 Q CB 2.517 31.103 28.738 -0.253 0.000 1.266 210 Q HN 0.410 nan 8.270 nan 0.000 0.438 211 P HA 0.424 nan 4.420 nan 0.000 0.286 211 P C -0.607 176.693 177.300 -0.001 0.000 1.321 211 P CA -0.113 62.996 63.100 0.015 0.000 0.790 211 P CB 0.707 32.423 31.700 0.028 0.000 0.897 212 I N 2.215 122.798 120.570 0.021 0.000 2.608 212 I HA 0.534 4.669 4.170 -0.059 0.000 0.295 212 I C 0.671 176.820 176.117 0.053 0.000 1.049 212 I CA -0.830 60.472 61.300 0.002 0.000 1.063 212 I CB 2.638 40.617 38.000 -0.036 0.000 1.248 212 I HN 0.307 nan 8.210 nan 0.000 0.424 213 G N 4.015 112.787 108.800 -0.046 0.000 2.417 213 G HA2 0.654 4.579 3.960 -0.059 0.000 0.334 213 G HA3 0.654 4.579 3.960 -0.059 0.000 0.334 213 G C -1.191 173.560 174.900 -0.248 0.000 1.150 213 G CA -0.439 44.559 45.100 -0.169 0.000 0.923 213 G HN 0.326 nan 8.290 nan 0.000 0.485 214 V N 1.795 121.615 119.914 -0.157 0.000 2.380 214 V HA 0.417 4.502 4.120 -0.059 0.000 0.286 214 V C 0.044 176.098 176.094 -0.067 0.000 1.015 214 V CA -0.720 61.531 62.300 -0.083 0.000 0.834 214 V CB 1.183 33.027 31.823 0.036 0.000 1.009 214 V HN 0.822 nan 8.190 nan 0.000 0.428 215 V N 1.708 121.554 119.914 -0.113 0.000 2.435 215 V HA 0.730 4.815 4.120 -0.059 0.000 0.290 215 V C 0.087 176.211 176.094 0.050 0.000 1.030 215 V CA -0.194 62.105 62.300 -0.002 0.000 0.881 215 V CB 1.530 33.334 31.823 -0.031 0.000 0.983 215 V HN 0.682 nan 8.190 nan 0.000 0.445 216 T N 6.757 121.387 114.554 0.127 0.000 2.799 216 T HA 0.580 4.895 4.350 -0.059 0.000 0.286 216 T C -0.047 174.758 174.700 0.175 0.000 0.973 216 T CA -0.260 61.918 62.100 0.131 0.000 1.035 216 T CB 0.962 69.918 68.868 0.146 0.000 0.932 216 T HN 0.568 nan 8.240 nan 0.000 0.469 217 I N 4.936 125.491 120.570 -0.025 0.000 2.395 217 I HA 0.380 4.515 4.170 -0.059 0.000 0.289 217 I C -0.261 175.785 176.117 -0.119 0.000 1.023 217 I CA -0.617 60.519 61.300 -0.273 0.000 1.350 217 I CB 0.055 37.693 38.000 -0.603 0.000 1.409 217 I HN 0.718 nan 8.210 nan 0.000 0.507 218 Y N 4.394 124.632 120.300 -0.104 0.000 2.624 218 Y HA 0.625 5.135 4.550 -0.067 0.000 0.334 218 Y C -3.061 172.907 175.900 0.113 0.000 1.155 218 Y CA -3.226 54.946 58.100 0.118 0.000 1.046 218 Y CB 0.215 38.718 38.460 0.071 0.000 1.316 218 Y HN 0.301 nan 8.280 nan 0.000 0.457 219 P HA 0.253 nan 4.420 nan 0.000 0.261 219 P C 0.751 178.078 177.300 0.045 0.000 1.183 219 P CA 2.302 65.460 63.100 0.096 0.000 0.761 219 P CB 0.580 32.340 31.700 0.100 0.000 0.785 220 G N 3.096 111.849 108.800 -0.079 0.000 2.175 220 G HA2 -0.259 3.665 3.960 -0.059 0.000 0.244 220 G HA3 -0.259 3.665 3.960 -0.059 0.000 0.244 220 G C 0.243 175.032 174.900 -0.186 0.000 0.982 220 G CA -0.310 44.750 45.100 -0.066 0.000 0.641 220 G HN 0.617 nan 8.290 nan 0.000 0.527 221 I N 2.531 122.785 120.570 -0.526 0.000 2.648 221 I HA 0.446 4.581 4.170 -0.059 0.000 0.284 221 I C 0.985 176.918 176.117 -0.306 0.000 1.153 221 I CA 0.459 61.386 61.300 -0.621 0.000 1.426 221 I CB 0.770 38.164 38.000 -1.011 0.000 1.381 221 I HN 0.442 nan 8.210 nan 0.000 0.571 222 S N 5.611 121.249 115.700 -0.102 0.000 2.681 222 S HA 0.583 5.018 4.470 -0.059 0.000 0.299 222 S C 0.786 175.487 174.600 0.169 0.000 1.113 222 S CA -0.278 57.931 58.200 0.015 0.000 1.013 222 S CB 1.764 64.988 63.200 0.040 0.000 1.076 222 S HN 0.792 nan 8.310 nan 0.000 0.534 223 A N 0.654 123.606 122.820 0.219 0.000 2.125 223 A HA -0.030 4.254 4.320 -0.059 0.000 0.219 223 A C 1.475 179.149 177.584 0.149 0.000 1.156 223 A CA 1.427 53.620 52.037 0.259 0.000 0.671 223 A CB -1.010 18.088 19.000 0.163 0.000 0.794 223 A HN 0.847 nan 8.150 nan 0.000 0.459 224 D N 0.045 120.515 120.400 0.117 0.000 2.123 224 D HA -0.132 4.473 4.640 -0.059 0.000 0.196 224 D C 2.047 178.408 176.300 0.102 0.000 0.992 224 D CA 1.485 55.535 54.000 0.083 0.000 0.833 224 D CB -0.503 40.334 40.800 0.062 0.000 0.954 224 D HN 0.249 nan 8.370 nan 0.000 0.455 225 V N 0.697 120.706 119.914 0.158 0.000 2.252 225 V HA -0.256 3.829 4.120 -0.059 0.000 0.249 225 V C 2.674 178.963 176.094 0.324 0.000 1.056 225 V CA 1.388 63.826 62.300 0.229 0.000 1.022 225 V CB -0.759 31.249 31.823 0.308 0.000 0.641 225 V HN 0.078 nan 8.190 nan 0.000 0.445 226 V N -0.008 120.055 119.914 0.250 0.000 2.343 226 V HA -0.291 3.794 4.120 -0.059 0.000 0.247 226 V C 2.564 178.741 176.094 0.139 0.000 1.051 226 V CA 2.436 64.834 62.300 0.163 0.000 1.036 226 V CB -0.891 30.872 31.823 -0.099 0.000 0.654 226 V HN 0.500 nan 8.190 nan 0.000 0.451 227 R N 0.366 120.914 120.500 0.080 0.000 2.105 227 R HA -0.175 4.130 4.340 -0.059 0.000 0.239 227 R C 2.252 178.574 176.300 0.038 0.000 1.135 227 R CA 1.807 57.933 56.100 0.042 0.000 0.967 227 R CB -0.256 30.060 30.300 0.027 0.000 0.861 227 R HN 0.587 nan 8.270 nan 0.000 0.442 228 N N 0.248 118.962 118.700 0.023 0.000 2.058 228 N HA -0.182 4.522 4.740 -0.059 0.000 0.191 228 N C 1.622 177.066 175.510 -0.110 0.000 1.037 228 N CA 1.532 54.529 53.050 -0.088 0.000 0.848 228 N CB -0.530 37.833 38.487 -0.206 0.000 1.021 228 N HN 0.193 nan 8.380 nan 0.000 0.422 229 F N 1.468 121.417 119.950 -0.002 0.000 2.373 229 F HA -0.020 4.514 4.527 0.012 0.000 0.300 229 F C 2.169 177.958 175.800 -0.019 0.000 1.080 229 F CA 0.427 58.422 58.000 -0.008 0.000 1.417 229 F CB -0.310 38.685 39.000 -0.009 0.000 1.070 229 F HN -0.001 nan 8.300 nan 0.000 0.546 230 L N -0.568 120.731 121.223 0.127 0.000 2.313 230 L HA -0.138 4.167 4.340 -0.059 0.000 0.214 230 L C 2.903 179.789 176.870 0.027 0.000 1.119 230 L CA 0.733 55.609 54.840 0.060 0.000 0.809 230 L CB -0.932 41.146 42.059 0.031 0.000 0.933 230 L HN 0.135 nan 8.230 nan 0.000 0.449 231 R N 0.436 120.941 120.500 0.007 0.000 2.136 231 R HA -0.215 4.089 4.340 -0.059 0.000 0.242 231 R C 1.947 178.244 176.300 -0.005 0.000 1.131 231 R CA 3.489 59.581 56.100 -0.013 0.000 0.937 231 R CB -1.295 28.980 30.300 -0.042 0.000 0.863 231 R HN 0.540 nan 8.270 nan 0.000 0.435 232 Q N -3.476 116.327 119.800 0.004 0.000 1.658 232 Q HA 0.082 4.387 4.340 -0.059 0.000 0.145 232 Q C -1.352 174.659 176.000 0.019 0.000 0.675 232 Q CA 0.291 56.098 55.803 0.007 0.000 0.719 232 Q CB -0.770 27.966 28.738 -0.004 0.000 1.110 232 Q HN 0.640 nan 8.270 nan 0.000 0.333 233 P HA 0.411 nan 4.420 nan 0.000 0.277 233 P C -0.700 176.653 177.300 0.087 0.000 1.617 233 P CA 0.694 63.818 63.100 0.039 0.000 0.829 233 P CB -0.290 31.422 31.700 0.020 0.000 1.774 234 V N 0.684 120.642 119.914 0.074 0.000 2.817 234 V HA 0.189 4.274 4.120 -0.059 0.000 0.303 234 V C 0.629 176.736 176.094 0.020 0.000 1.151 234 V CA -0.484 61.861 62.300 0.076 0.000 0.929 234 V CB 2.611 34.523 31.823 0.149 0.000 1.030 234 V HN -0.052 nan 8.190 nan 0.000 0.427 235 K N 2.183 122.576 120.400 -0.012 0.000 2.412 235 K HA 0.707 4.992 4.320 -0.059 0.000 0.202 235 K C 0.201 176.768 176.600 -0.056 0.000 1.102 235 K CA 0.590 56.855 56.287 -0.037 0.000 1.027 235 K CB 1.799 34.267 32.500 -0.053 0.000 0.931 235 K HN 0.763 nan 8.250 nan 0.000 0.557 236 A N 1.055 123.838 122.820 -0.062 0.000 2.594 236 A HA 0.617 4.901 4.320 -0.059 0.000 0.295 236 A C -2.034 175.488 177.584 -0.103 0.000 1.071 236 A CA -0.635 51.353 52.037 -0.082 0.000 0.685 236 A CB 1.610 20.554 19.000 -0.093 0.000 1.285 236 A HN 0.006 nan 8.150 nan 0.000 0.405 237 L N 2.123 123.270 121.223 -0.127 0.000 2.438 237 L HA 0.578 4.883 4.340 -0.059 0.000 0.270 237 L C -1.152 175.629 176.870 -0.150 0.000 0.972 237 L CA -0.224 54.496 54.840 -0.198 0.000 0.831 237 L CB 1.460 43.372 42.059 -0.244 0.000 1.273 237 L HN 0.751 nan 8.230 nan 0.000 0.405 238 I N 5.065 125.549 120.570 -0.144 0.000 2.336 238 I HA 0.371 4.506 4.170 -0.059 0.000 0.292 238 I C -0.353 175.712 176.117 -0.087 0.000 0.991 238 I CA -0.570 60.680 61.300 -0.084 0.000 1.227 238 I CB 1.646 39.624 38.000 -0.036 0.000 1.366 238 I HN 0.330 nan 8.210 nan 0.000 0.466 239 L N 6.904 128.091 121.223 -0.061 0.000 2.296 239 L HA 0.522 4.827 4.340 -0.059 0.000 0.286 239 L C 0.016 176.868 176.870 -0.031 0.000 1.023 239 L CA -0.705 54.109 54.840 -0.042 0.000 0.812 239 L CB 1.076 43.118 42.059 -0.028 0.000 1.223 239 L HN 0.511 nan 8.230 nan 0.000 0.421 240 R N 2.221 122.705 120.500 -0.025 0.000 2.369 240 R HA 0.345 4.650 4.340 -0.059 0.000 0.310 240 R C -0.434 175.825 176.300 -0.068 0.000 1.141 240 R CA -0.245 55.842 56.100 -0.022 0.000 1.116 240 R CB 1.042 31.345 30.300 0.006 0.000 1.135 240 R HN 0.594 nan 8.270 nan 0.000 0.529 241 S N 1.375 117.026 115.700 -0.082 0.000 2.681 241 S HA 0.308 4.743 4.470 -0.059 0.000 0.270 241 S C -0.117 174.433 174.600 -0.083 0.000 1.209 241 S CA -0.605 57.493 58.200 -0.169 0.000 0.988 241 S CB 0.549 63.690 63.200 -0.099 0.000 1.006 241 S HN 0.337 nan 8.310 nan 0.000 0.558 242 Y N 1.051 121.357 120.300 0.011 0.000 2.336 242 Y HA 0.381 4.897 4.550 -0.057 0.000 0.331 242 Y C 1.774 177.677 175.900 0.006 0.000 1.211 242 Y CA 0.262 58.366 58.100 0.007 0.000 1.346 242 Y CB -0.102 38.357 38.460 -0.001 0.000 1.271 242 Y HN 0.989 nan 8.280 nan 0.000 0.538 243 G N 0.988 109.897 108.800 0.181 0.000 2.700 243 G HA2 -0.411 3.514 3.960 -0.059 0.000 0.350 243 G HA3 -0.411 3.514 3.960 -0.059 0.000 0.350 243 G C 0.740 175.681 174.900 0.068 0.000 1.250 243 G CA 1.230 46.386 45.100 0.094 0.000 0.978 243 G HN 1.197 nan 8.290 nan 0.000 0.551 244 V N -1.266 118.682 119.914 0.056 0.000 3.416 244 V HA 0.587 4.672 4.120 -0.059 0.000 0.334 244 V C 1.480 177.597 176.094 0.038 0.000 1.271 244 V CA 0.829 63.153 62.300 0.039 0.000 1.274 244 V CB -0.503 31.338 31.823 0.030 0.000 1.153 244 V HN 2.726 nan 8.190 nan 0.000 0.433 245 G N 0.372 109.201 108.800 0.048 0.000 2.181 245 G HA2 -0.182 3.742 3.960 -0.059 0.000 0.152 245 G HA3 -0.182 3.742 3.960 -0.059 0.000 0.152 245 G C -0.352 174.571 174.900 0.039 0.000 1.026 245 G CA -0.165 44.954 45.100 0.032 0.000 0.699 245 G HN 0.577 nan 8.290 nan 0.000 0.497 246 N N 0.317 119.063 118.700 0.077 0.000 2.492 246 N HA 0.841 5.546 4.740 -0.059 0.000 0.289 246 N C 0.160 175.709 175.510 0.065 0.000 1.133 246 N CA 0.505 53.614 53.050 0.098 0.000 0.961 246 N CB 2.069 40.645 38.487 0.148 0.000 1.186 246 N HN 1.004 nan 8.380 nan 0.000 0.493 247 A N 0.768 123.620 122.820 0.054 0.000 2.609 247 A HA 0.636 4.921 4.320 -0.059 0.000 0.291 247 A C -2.704 174.892 177.584 0.020 0.000 1.096 247 A CA -1.037 50.971 52.037 -0.048 0.000 0.684 247 A CB 0.747 19.709 19.000 -0.062 0.000 1.282 247 A HN 0.513 nan 8.150 nan 0.000 0.412 248 P HA 0.104 nan 4.420 nan 0.000 0.267 248 P C -0.417 176.882 177.300 -0.002 0.000 1.200 248 P CA 0.084 63.160 63.100 -0.039 0.000 0.772 248 P CB 0.497 32.112 31.700 -0.141 0.000 0.855 249 Q N 0.499 120.314 119.800 0.026 0.000 2.244 249 Q HA 0.061 4.366 4.340 -0.059 0.000 0.239 249 Q C 0.357 176.394 176.000 0.060 0.000 0.890 249 Q CA -0.500 55.336 55.803 0.055 0.000 0.964 249 Q CB -0.311 28.451 28.738 0.041 0.000 1.076 249 Q HN 0.318 nan 8.270 nan 0.000 0.447 250 N N 2.138 120.874 118.700 0.059 0.000 2.434 250 N HA -0.071 4.634 4.740 -0.059 0.000 0.268 250 N C 0.463 176.040 175.510 0.112 0.000 1.256 250 N CA 0.292 53.383 53.050 0.068 0.000 0.914 250 N CB 1.026 39.541 38.487 0.046 0.000 1.088 250 N HN 0.291 nan 8.380 nan 0.000 0.478 251 K N 3.949 124.391 120.400 0.070 0.000 2.089 251 K HA -0.220 4.064 4.320 -0.059 0.000 0.210 251 K C 1.768 178.405 176.600 0.061 0.000 1.048 251 K CA 1.986 58.307 56.287 0.056 0.000 0.926 251 K CB -0.152 32.368 32.500 0.034 0.000 0.714 251 K HN 0.686 nan 8.250 nan 0.000 0.448 252 A N 0.148 123.012 122.820 0.073 0.000 1.877 252 A HA -0.178 4.107 4.320 -0.059 0.000 0.216 252 A C 2.079 179.717 177.584 0.091 0.000 1.186 252 A CA 1.587 53.665 52.037 0.068 0.000 0.620 252 A CB -0.904 18.138 19.000 0.070 0.000 0.822 252 A HN 0.474 nan 8.150 nan 0.000 0.443 253 F N 0.072 120.012 119.950 -0.016 0.000 2.095 253 F HA -0.179 4.308 4.527 -0.067 0.000 0.298 253 F C 1.910 177.697 175.800 -0.021 0.000 1.104 253 F CA 1.858 59.845 58.000 -0.023 0.000 1.232 253 F CB -0.432 38.546 39.000 -0.037 0.000 0.987 253 F HN 0.192 nan 8.300 nan 0.000 0.475 254 L N 0.673 121.926 121.223 0.049 0.000 2.042 254 L HA -0.249 4.055 4.340 -0.059 0.000 0.210 254 L C 2.389 179.197 176.870 -0.103 0.000 1.076 254 L CA 1.923 56.735 54.840 -0.047 0.000 0.749 254 L CB -1.034 41.051 42.059 0.042 0.000 0.893 254 L HN 0.284 nan 8.230 nan 0.000 0.432 255 Q N -1.092 118.673 119.800 -0.058 0.000 2.124 255 Q HA -0.196 4.109 4.340 -0.059 0.000 0.202 255 Q C 2.017 177.963 176.000 -0.089 0.000 0.977 255 Q CA 1.361 57.130 55.803 -0.056 0.000 0.850 255 Q CB -0.112 28.610 28.738 -0.025 0.000 0.901 255 Q HN 0.509 nan 8.270 nan 0.000 0.429 256 E N 0.747 120.870 120.200 -0.128 0.000 2.077 256 E HA -0.141 4.174 4.350 -0.059 0.000 0.193 256 E C 2.093 178.584 176.600 -0.183 0.000 0.989 256 E CA 0.828 57.143 56.400 -0.142 0.000 0.800 256 E CB -0.134 29.471 29.700 -0.160 0.000 0.746 256 E HN 0.397 nan 8.360 nan 0.000 0.452 257 L N 0.638 121.693 121.223 -0.279 0.000 2.046 257 L HA -0.220 4.085 4.340 -0.059 0.000 0.208 257 L C 2.708 179.490 176.870 -0.146 0.000 1.077 257 L CA 1.101 55.790 54.840 -0.252 0.000 0.747 257 L CB -0.397 41.471 42.059 -0.317 0.000 0.896 257 L HN 0.128 nan 8.230 nan 0.000 0.432 258 Q N 0.309 120.038 119.800 -0.118 0.000 2.084 258 Q HA -0.223 4.082 4.340 -0.059 0.000 0.202 258 Q C 2.098 178.060 176.000 -0.064 0.000 0.978 258 Q CA 1.604 57.362 55.803 -0.076 0.000 0.844 258 Q CB -0.072 28.631 28.738 -0.058 0.000 0.898 258 Q HN 0.265 nan 8.270 nan 0.000 0.426 259 E N -0.281 119.881 120.200 -0.064 0.000 2.106 259 E HA -0.116 4.199 4.350 -0.059 0.000 0.192 259 E C 1.795 178.367 176.600 -0.047 0.000 0.984 259 E CA 1.062 57.433 56.400 -0.048 0.000 0.806 259 E CB -0.340 29.335 29.700 -0.042 0.000 0.750 259 E HN 0.462 nan 8.360 nan 0.000 0.458 260 A N 0.756 123.540 122.820 -0.060 0.000 1.883 260 A HA -0.179 4.106 4.320 -0.059 0.000 0.217 260 A C 2.509 180.063 177.584 -0.050 0.000 1.186 260 A CA 2.023 54.028 52.037 -0.052 0.000 0.624 260 A CB -0.588 18.369 19.000 -0.071 0.000 0.822 260 A HN 0.203 nan 8.150 nan 0.000 0.444 261 S N 0.074 115.739 115.700 -0.058 0.000 2.383 261 S HA -0.129 4.306 4.470 -0.059 0.000 0.227 261 S C 1.540 176.116 174.600 -0.040 0.000 1.026 261 S CA 1.233 59.402 58.200 -0.051 0.000 0.981 261 S CB -0.402 62.766 63.200 -0.053 0.000 0.818 261 S HN 0.593 nan 8.310 nan 0.000 0.472 262 D N 1.237 121.615 120.400 -0.038 0.000 2.178 262 D HA -0.046 4.559 4.640 -0.059 0.000 0.201 262 D C 1.719 178.003 176.300 -0.027 0.000 0.980 262 D CA 0.793 54.775 54.000 -0.030 0.000 0.842 262 D CB -0.162 40.621 40.800 -0.028 0.000 0.948 262 D HN 0.341 nan 8.370 nan 0.000 0.472 263 R N -0.345 120.139 120.500 -0.028 0.000 2.323 263 R HA 0.136 4.441 4.340 -0.059 0.000 0.198 263 R C 1.205 177.490 176.300 -0.025 0.000 0.988 263 R CA 0.537 56.623 56.100 -0.023 0.000 1.041 263 R CB 0.306 30.594 30.300 -0.020 0.000 0.926 263 R HN 0.152 nan 8.270 nan 0.000 0.476 264 G N 1.126 109.908 108.800 -0.030 0.000 2.141 264 G HA2 -0.247 3.678 3.960 -0.059 0.000 0.231 264 G HA3 -0.247 3.678 3.960 -0.059 0.000 0.231 264 G C 0.148 175.026 174.900 -0.037 0.000 0.984 264 G CA -0.431 44.650 45.100 -0.032 0.000 0.660 264 G HN 0.217 nan 8.290 nan 0.000 0.525 265 I N 1.258 121.805 120.570 -0.039 0.000 2.395 265 I HA 0.302 4.437 4.170 -0.059 0.000 0.289 265 I C 0.844 176.928 176.117 -0.055 0.000 1.023 265 I CA -0.796 60.477 61.300 -0.045 0.000 1.350 265 I CB 1.551 39.526 38.000 -0.040 0.000 1.409 265 I HN -0.123 nan 8.210 nan 0.000 0.507 266 V N 7.739 127.617 119.914 -0.061 0.000 2.405 266 V HA 0.123 4.208 4.120 -0.059 0.000 0.264 266 V C 0.184 176.234 176.094 -0.073 0.000 1.048 266 V CA -0.396 61.865 62.300 -0.065 0.000 0.966 266 V CB 0.962 32.744 31.823 -0.068 0.000 1.015 266 V HN 0.379 nan 8.190 nan 0.000 0.477 267 V N 6.243 126.114 119.914 -0.072 0.000 2.347 267 V HA 0.446 4.531 4.120 -0.059 0.000 0.280 267 V C -0.055 175.999 176.094 -0.066 0.000 1.021 267 V CA -0.521 61.730 62.300 -0.082 0.000 0.847 267 V CB 1.717 33.485 31.823 -0.092 0.000 0.990 267 V HN 0.596 nan 8.190 nan 0.000 0.444 268 V N 4.997 124.873 119.914 -0.063 0.000 2.555 268 V HA 0.607 4.691 4.120 -0.059 0.000 0.302 268 V C -0.435 175.635 176.094 -0.040 0.000 1.038 268 V CA -0.526 61.746 62.300 -0.046 0.000 0.887 268 V CB 2.127 33.925 31.823 -0.042 0.000 0.991 268 V HN 0.930 nan 8.190 nan 0.000 0.434 269 N N 5.732 124.415 118.700 -0.028 0.000 2.425 269 N HA 0.594 5.299 4.740 -0.059 0.000 0.268 269 N C -1.101 174.401 175.510 -0.013 0.000 0.991 269 N CA -0.230 52.807 53.050 -0.021 0.000 0.931 269 N CB 0.842 39.320 38.487 -0.015 0.000 1.130 269 N HN 0.706 nan 8.380 nan 0.000 0.493 270 L N 0.525 121.740 121.223 -0.013 0.000 2.301 270 L HA 0.554 4.859 4.340 -0.059 0.000 0.264 270 L C 0.570 177.439 176.870 -0.003 0.000 1.016 270 L CA -1.094 53.742 54.840 -0.006 0.000 0.821 270 L CB 1.914 43.970 42.059 -0.005 0.000 1.346 270 L HN 0.354 nan 8.230 nan 0.000 0.429 271 T N -0.626 113.931 114.554 0.005 0.000 2.882 271 T HA 0.143 4.458 4.350 -0.059 0.000 0.287 271 T C 0.669 175.378 174.700 0.015 0.000 0.992 271 T CA -0.418 61.691 62.100 0.015 0.000 1.076 271 T CB 1.134 70.016 68.868 0.023 0.000 0.961 271 T HN 0.753 nan 8.240 nan 0.000 0.490 272 Q N 2.139 121.956 119.800 0.028 0.000 2.451 272 Q HA 0.121 4.425 4.340 -0.059 0.000 0.206 272 Q C 0.382 176.401 176.000 0.031 0.000 0.947 272 Q CA 0.035 55.856 55.803 0.031 0.000 0.937 272 Q CB -0.293 28.476 28.738 0.052 0.000 1.025 272 Q HN 0.533 nan 8.270 nan 0.000 0.511 273 C N 1.234 120.553 119.300 0.032 0.000 2.657 273 C HA 0.137 4.562 4.460 -0.059 0.000 0.404 273 C C 1.749 176.737 174.990 -0.003 0.000 1.291 273 C CA -0.670 58.360 59.018 0.020 0.000 2.218 273 C CB 0.513 28.268 27.740 0.025 0.000 2.687 273 C HN 0.628 nan 8.230 nan 0.000 0.634 274 M N 2.737 122.327 119.600 -0.016 0.000 2.108 274 M HA -0.074 4.371 4.480 -0.059 0.000 0.261 274 M C 1.017 177.298 176.300 -0.031 0.000 1.066 274 M CA 1.737 57.015 55.300 -0.037 0.000 1.107 274 M CB -0.335 32.236 32.600 -0.049 0.000 1.356 274 M HN 0.900 nan 8.290 nan 0.000 0.406 275 S N -1.434 114.256 115.700 -0.016 0.000 2.632 275 S HA 0.870 5.305 4.470 -0.059 0.000 0.289 275 S C -0.156 174.444 174.600 0.000 0.000 1.115 275 S CA -0.254 57.940 58.200 -0.010 0.000 0.889 275 S CB 1.625 64.821 63.200 -0.007 0.000 1.116 275 S HN 1.007 nan 8.310 nan 0.000 0.486 276 G N 0.424 109.226 108.800 0.003 0.000 2.334 276 G HA2 0.284 4.208 3.960 -0.059 0.000 0.566 276 G HA3 0.284 4.208 3.960 -0.059 0.000 0.566 276 G C -1.801 173.104 174.900 0.009 0.000 1.413 276 G CA -0.880 44.225 45.100 0.008 0.000 0.993 276 G HN 0.813 nan 8.290 nan 0.000 0.642 277 K N 0.268 120.675 120.400 0.012 0.000 2.345 277 K HA 0.672 4.957 4.320 -0.059 0.000 0.255 277 K C 0.090 176.699 176.600 0.014 0.000 0.934 277 K CA -0.789 55.505 56.287 0.012 0.000 0.801 277 K CB 2.035 34.541 32.500 0.011 0.000 1.137 277 K HN 0.496 nan 8.250 nan 0.000 0.424 278 V N 3.718 123.640 119.914 0.013 0.000 2.637 278 V HA 0.065 4.150 4.120 -0.059 0.000 0.296 278 V C -0.125 175.977 176.094 0.013 0.000 1.046 278 V CA 0.050 62.358 62.300 0.014 0.000 1.066 278 V CB 0.775 32.603 31.823 0.009 0.000 0.968 278 V HN 0.820 nan 8.190 nan 0.000 0.483 279 N N 4.958 123.667 118.700 0.015 0.000 2.701 279 N HA 0.387 5.092 4.740 -0.059 0.000 0.258 279 N C -0.765 174.754 175.510 0.015 0.000 1.262 279 N CA -0.354 52.704 53.050 0.014 0.000 0.780 279 N CB 0.816 39.311 38.487 0.014 0.000 1.380 279 N HN 0.583 nan 8.380 nan 0.000 0.548 287 N N 0.254 118.960 118.700 0.009 0.000 2.851 287 N HA 0.485 5.190 4.740 -0.059 0.000 0.248 287 N C 1.180 176.696 175.510 0.010 0.000 1.221 287 N CA 0.249 53.305 53.050 0.011 0.000 0.847 287 N CB 1.034 39.525 38.487 0.008 0.000 1.150 287 N HN 0.705 nan 8.380 nan 0.000 0.507 288 A N 2.517 125.346 122.820 0.015 0.000 1.842 288 A HA -0.199 4.086 4.320 -0.059 0.000 0.217 288 A C 1.834 179.424 177.584 0.011 0.000 1.206 288 A CA 1.184 53.231 52.037 0.016 0.000 0.630 288 A CB -0.682 18.336 19.000 0.029 0.000 0.839 288 A HN 0.572 nan 8.150 nan 0.000 0.447 289 L N -0.419 120.815 121.223 0.018 0.000 2.021 289 L HA -0.257 4.048 4.340 -0.059 0.000 0.215 289 L C 3.013 179.878 176.870 -0.007 0.000 1.074 289 L CA 2.342 57.186 54.840 0.008 0.000 0.760 289 L CB -0.985 41.085 42.059 0.017 0.000 0.889 289 L HN 0.466 nan 8.230 nan 0.000 0.433 290 A N -1.692 121.127 122.820 -0.003 0.000 1.933 290 A HA -0.257 4.027 4.320 -0.059 0.000 0.218 290 A C 2.346 179.923 177.584 -0.012 0.000 1.175 290 A CA 2.062 54.094 52.037 -0.008 0.000 0.628 290 A CB -1.397 17.601 19.000 -0.003 0.000 0.814 290 A HN 0.670 nan 8.150 nan 0.000 0.444 291 H N -2.023 117.042 119.070 -0.009 0.000 2.495 291 H HA 0.416 4.937 4.556 -0.059 0.000 0.287 291 H C 2.041 177.358 175.328 -0.018 0.000 1.033 291 H CA 1.491 57.533 56.048 -0.011 0.000 1.307 291 H CB -0.425 29.333 29.762 -0.006 0.000 1.401 291 H HN 0.748 nan 8.280 nan 0.000 0.555 292 A N -0.278 122.528 122.820 -0.024 0.000 2.278 292 A HA 0.457 4.741 4.320 -0.059 0.000 0.212 292 A C 2.480 180.036 177.584 -0.047 0.000 1.213 292 A CA 0.972 52.985 52.037 -0.039 0.000 0.840 292 A CB -0.819 18.151 19.000 -0.051 0.000 0.866 292 A HN 1.753 nan 8.150 nan 0.000 0.489 293 G N -1.544 107.234 108.800 -0.037 0.000 2.176 293 G HA2 -0.211 3.714 3.960 -0.059 0.000 0.253 293 G HA3 -0.211 3.714 3.960 -0.059 0.000 0.253 293 G C 0.217 175.092 174.900 -0.042 0.000 0.979 293 G CA 0.113 45.190 45.100 -0.039 0.000 0.641 293 G HN 0.753 nan 8.290 nan 0.000 0.530 294 V N 2.464 122.353 119.914 -0.042 0.000 2.614 294 V HA 0.410 4.495 4.120 -0.059 0.000 0.291 294 V C 0.968 177.043 176.094 -0.031 0.000 1.049 294 V CA -0.417 61.858 62.300 -0.042 0.000 1.038 294 V CB 1.359 33.159 31.823 -0.039 0.000 0.980 294 V HN 0.247 nan 8.190 nan 0.000 0.481 295 I N 3.518 124.068 120.570 -0.033 0.000 2.392 295 I HA 0.387 4.522 4.170 -0.059 0.000 0.295 295 I C 0.905 177.010 176.117 -0.020 0.000 0.985 295 I CA 0.012 61.296 61.300 -0.026 0.000 1.221 295 I CB 1.219 39.200 38.000 -0.030 0.000 1.366 295 I HN 0.712 nan 8.210 nan 0.000 0.467 296 G N 3.515 112.308 108.800 -0.013 0.000 2.364 296 G HA2 0.376 4.301 3.960 -0.059 0.000 0.267 296 G HA3 0.376 4.301 3.960 -0.059 0.000 0.267 296 G C 0.718 175.614 174.900 -0.006 0.000 1.233 296 G CA -0.404 44.692 45.100 -0.007 0.000 0.885 296 G HN 0.893 nan 8.290 nan 0.000 0.490 297 G N 1.055 109.852 108.800 -0.005 0.000 3.314 297 G HA2 0.518 4.442 3.960 -0.059 0.000 0.238 297 G HA3 0.518 4.442 3.960 -0.059 0.000 0.238 297 G C 1.184 176.087 174.900 0.006 0.000 1.184 297 G CA 0.977 46.076 45.100 -0.002 0.000 0.806 297 G HN 1.671 nan 8.290 nan 0.000 0.536 298 A N 1.597 124.421 122.820 0.007 0.000 5.395 298 A HA -0.295 3.990 4.320 -0.059 0.000 0.324 298 A C 1.466 179.056 177.584 0.010 0.000 1.813 298 A CA 1.798 53.841 52.037 0.010 0.000 0.714 298 A CB -1.280 17.729 19.000 0.014 0.000 1.374 298 A HN 0.789 nan 8.150 nan 0.000 0.390 299 D N -0.250 120.157 120.400 0.011 0.000 2.463 299 D HA 0.398 5.003 4.640 -0.059 0.000 0.224 299 D C 0.512 176.815 176.300 0.005 0.000 1.174 299 D CA 0.058 54.062 54.000 0.007 0.000 0.829 299 D CB -0.546 40.258 40.800 0.007 0.000 0.993 299 D HN 0.592 nan 8.370 nan 0.000 0.497 300 M N 1.205 120.811 119.600 0.010 0.000 2.248 300 M HA 0.125 4.570 4.480 -0.059 0.000 0.337 300 M C 0.808 177.105 176.300 -0.004 0.000 1.121 300 M CA 0.073 55.381 55.300 0.012 0.000 1.155 300 M CB 0.987 33.604 32.600 0.029 0.000 1.514 300 M HN 0.012 nan 8.290 nan 0.000 0.452 301 T N -0.760 113.782 114.554 -0.019 0.000 2.788 301 T HA 0.222 4.537 4.350 -0.059 0.000 0.287 301 T C 1.117 175.797 174.700 -0.034 0.000 1.007 301 T CA -1.099 60.973 62.100 -0.046 0.000 1.005 301 T CB 0.876 69.690 68.868 -0.090 0.000 1.012 301 T HN 0.437 nan 8.240 nan 0.000 0.530 302 V N 1.275 121.164 119.914 -0.042 0.000 2.427 302 V HA -0.099 3.986 4.120 -0.059 0.000 0.248 302 V C 2.717 178.806 176.094 -0.008 0.000 1.051 302 V CA 1.888 64.188 62.300 0.000 0.000 1.048 302 V CB -1.113 30.729 31.823 0.031 0.000 0.666 302 V HN 0.869 nan 8.190 nan 0.000 0.456 303 E N 0.832 120.931 120.200 -0.169 0.000 2.058 303 E HA -0.200 4.115 4.350 -0.059 0.000 0.194 303 E C 2.274 178.830 176.600 -0.072 0.000 0.997 303 E CA 1.711 57.922 56.400 -0.315 0.000 0.801 303 E CB -0.585 28.764 29.700 -0.585 0.000 0.746 303 E HN 0.587 nan 8.360 nan 0.000 0.450 304 A N 0.102 122.907 122.820 -0.025 0.000 1.930 304 A HA -0.142 4.143 4.320 -0.059 0.000 0.217 304 A C 2.334 179.998 177.584 0.133 0.000 1.175 304 A CA 1.830 53.940 52.037 0.122 0.000 0.627 304 A CB -0.822 18.248 19.000 0.116 0.000 0.815 304 A HN 0.252 nan 8.150 nan 0.000 0.443 305 T N 0.284 114.874 114.554 0.060 0.000 2.737 305 T HA -0.080 4.235 4.350 -0.059 0.000 0.265 305 T C 1.861 176.587 174.700 0.043 0.000 1.038 305 T CA 1.189 63.305 62.100 0.026 0.000 1.144 305 T CB -0.335 68.545 68.868 0.019 0.000 0.866 305 T HN 0.336 nan 8.240 nan 0.000 0.434 306 L N 1.423 122.719 121.223 0.122 0.000 2.017 306 L HA -0.159 4.145 4.340 -0.059 0.000 0.208 306 L C 2.889 179.942 176.870 0.305 0.000 1.073 306 L CA 2.280 57.260 54.840 0.232 0.000 0.745 306 L CB -0.978 41.295 42.059 0.357 0.000 0.894 306 L HN 0.482 nan 8.230 nan 0.000 0.432 307 T N -3.213 111.460 114.554 0.198 0.000 2.867 307 T HA -0.253 4.062 4.350 -0.059 0.000 0.268 307 T C 1.874 176.582 174.700 0.014 0.000 1.057 307 T CA 1.321 63.492 62.100 0.118 0.000 1.136 307 T CB -0.250 68.562 68.868 -0.092 0.000 0.874 307 T HN 0.269 nan 8.240 nan 0.000 0.466 308 K N 0.727 120.958 120.400 -0.282 0.000 2.097 308 K HA 0.062 4.347 4.320 -0.059 0.000 0.206 308 K C 2.310 178.755 176.600 -0.258 0.000 1.049 308 K CA 0.958 56.777 56.287 -0.780 0.000 0.933 308 K CB -0.347 31.698 32.500 -0.757 0.000 0.717 308 K HN 0.377 nan 8.250 nan 0.000 0.442 309 L N 0.091 121.253 121.223 -0.103 0.000 2.056 309 L HA -0.200 4.105 4.340 -0.059 0.000 0.207 309 L C 2.569 179.412 176.870 -0.046 0.000 1.078 309 L CA 1.120 55.911 54.840 -0.081 0.000 0.749 309 L CB -0.573 41.439 42.059 -0.079 0.000 0.901 309 L HN 0.365 nan 8.230 nan 0.000 0.433 310 H N -1.444 117.671 119.070 0.076 0.000 2.387 310 H HA -0.245 4.276 4.556 -0.059 0.000 0.299 310 H C 2.079 177.486 175.328 0.132 0.000 1.099 310 H CA 2.283 58.422 56.048 0.150 0.000 1.315 310 H CB -0.143 29.823 29.762 0.340 0.000 1.380 310 H HN 0.419 nan 8.280 nan 0.000 0.513 311 Y N 1.267 121.620 120.300 0.088 0.000 2.133 311 Y HA -0.192 4.323 4.550 -0.059 0.000 0.287 311 Y C 2.521 178.386 175.900 -0.058 0.000 1.134 311 Y CA 1.212 59.315 58.100 0.006 0.000 1.133 311 Y CB -0.411 37.989 38.460 -0.101 0.000 0.987 311 Y HN -0.017 nan 8.280 nan 0.000 0.502 312 L N -0.041 120.978 121.223 -0.340 0.000 2.093 312 L HA -0.208 4.097 4.340 -0.059 0.000 0.208 312 L C 2.363 179.081 176.870 -0.252 0.000 1.085 312 L CA 0.968 55.562 54.840 -0.410 0.000 0.755 312 L CB -0.512 41.396 42.059 -0.252 0.000 0.904 312 L HN 0.342 nan 8.230 nan 0.000 0.435 313 L N -1.051 120.077 121.223 -0.159 0.000 2.275 313 L HA -0.130 4.175 4.340 -0.059 0.000 0.215 313 L C 2.465 179.282 176.870 -0.090 0.000 1.119 313 L CA 0.659 55.430 54.840 -0.116 0.000 0.790 313 L CB -0.296 41.696 42.059 -0.111 0.000 0.919 313 L HN 0.170 nan 8.230 nan 0.000 0.443 314 S N -1.366 114.286 115.700 -0.079 0.000 2.489 314 S HA -0.002 4.433 4.470 -0.059 0.000 0.228 314 S C 0.937 175.499 174.600 -0.062 0.000 0.995 314 S CA 0.402 58.583 58.200 -0.031 0.000 0.934 314 S CB 0.027 63.255 63.200 0.046 0.000 0.771 314 S HN 0.318 nan 8.310 nan 0.000 0.522 315 Q N 1.201 120.913 119.800 -0.146 0.000 2.237 315 Q HA 0.330 4.635 4.340 -0.059 0.000 0.219 315 Q C -0.503 175.441 176.000 -0.093 0.000 0.999 315 Q CA -0.094 55.630 55.803 -0.132 0.000 0.959 315 Q CB 0.265 28.858 28.738 -0.242 0.000 1.173 315 Q HN 0.093 nan 8.270 nan 0.000 0.527 316 E N 1.065 121.225 120.200 -0.066 0.000 2.069 316 E HA 0.322 4.637 4.350 -0.059 0.000 0.254 316 E C -0.834 175.732 176.600 -0.058 0.000 1.088 316 E CA 0.080 56.450 56.400 -0.050 0.000 1.017 316 E CB -0.174 29.508 29.700 -0.029 0.000 1.226 316 E HN 0.212 nan 8.360 nan 0.000 0.458 317 L N 1.188 122.367 121.223 -0.073 0.000 2.362 317 L HA 0.462 4.767 4.340 -0.059 0.000 0.271 317 L C 0.127 176.961 176.870 -0.060 0.000 1.002 317 L CA -1.294 53.504 54.840 -0.071 0.000 0.818 317 L CB 1.802 43.803 42.059 -0.098 0.000 1.298 317 L HN 0.163 nan 8.230 nan 0.000 0.420 318 D N 0.609 120.980 120.400 -0.048 0.000 2.400 318 D HA 0.011 4.616 4.640 -0.059 0.000 0.238 318 D C 1.038 177.310 176.300 -0.047 0.000 1.157 318 D CA 0.084 54.059 54.000 -0.042 0.000 0.889 318 D CB 1.311 42.091 40.800 -0.033 0.000 1.199 318 D HN 0.576 nan 8.370 nan 0.000 0.436 319 T N 0.746 115.274 114.554 -0.044 0.000 2.803 319 T HA -0.199 4.115 4.350 -0.059 0.000 0.269 319 T C 1.655 176.329 174.700 -0.044 0.000 1.052 319 T CA 1.287 63.359 62.100 -0.047 0.000 1.136 319 T CB 0.007 68.850 68.868 -0.041 0.000 0.864 319 T HN 0.494 nan 8.240 nan 0.000 0.467 320 E N 0.445 120.623 120.200 -0.037 0.000 2.051 320 E HA -0.153 4.162 4.350 -0.059 0.000 0.192 320 E C 2.148 178.727 176.600 -0.035 0.000 0.991 320 E CA 1.390 57.770 56.400 -0.033 0.000 0.799 320 E CB -0.057 29.627 29.700 -0.027 0.000 0.748 320 E HN 0.373 nan 8.360 nan 0.000 0.449 321 T N 1.196 115.727 114.554 -0.038 0.000 2.777 321 T HA -0.097 4.217 4.350 -0.059 0.000 0.266 321 T C 1.890 176.560 174.700 -0.050 0.000 1.040 321 T CA 1.165 63.241 62.100 -0.040 0.000 1.141 321 T CB -0.145 68.696 68.868 -0.044 0.000 0.868 321 T HN 0.186 nan 8.240 nan 0.000 0.444 322 I N 0.686 121.219 120.570 -0.062 0.000 2.226 322 I HA -0.189 3.945 4.170 -0.059 0.000 0.245 322 I C 2.787 178.867 176.117 -0.061 0.000 1.100 322 I CA 1.340 62.595 61.300 -0.075 0.000 1.374 322 I CB -0.348 37.601 38.000 -0.085 0.000 1.057 322 I HN 0.146 nan 8.210 nan 0.000 0.413 323 R N 0.894 121.363 120.500 -0.051 0.000 2.091 323 R HA -0.179 4.126 4.340 -0.059 0.000 0.238 323 R C 2.296 178.576 176.300 -0.034 0.000 1.136 323 R CA 1.438 57.512 56.100 -0.043 0.000 0.959 323 R CB -0.206 30.071 30.300 -0.038 0.000 0.856 323 R HN 0.367 nan 8.270 nan 0.000 0.437 324 K N -0.020 120.362 120.400 -0.030 0.000 2.103 324 K HA -0.015 4.269 4.320 -0.059 0.000 0.204 324 K C 2.112 178.702 176.600 -0.017 0.000 1.052 324 K CA 1.154 57.429 56.287 -0.020 0.000 0.945 324 K CB -0.043 32.447 32.500 -0.017 0.000 0.722 324 K HN 0.129 nan 8.250 nan 0.000 0.443 325 A N 1.200 124.005 122.820 -0.025 0.000 1.969 325 A HA -0.128 4.157 4.320 -0.059 0.000 0.218 325 A C 2.049 179.622 177.584 -0.018 0.000 1.169 325 A CA 1.177 53.203 52.037 -0.018 0.000 0.635 325 A CB -0.326 18.654 19.000 -0.034 0.000 0.810 325 A HN 0.122 nan 8.150 nan 0.000 0.445 326 M N 0.801 120.380 119.600 -0.035 0.000 2.267 326 M HA -0.114 4.331 4.480 -0.059 0.000 0.263 326 M C 2.114 178.406 176.300 -0.013 0.000 1.063 326 M CA 1.919 57.197 55.300 -0.038 0.000 1.090 326 M CB -1.312 31.260 32.600 -0.047 0.000 1.392 326 M HN 0.638 nan 8.290 nan 0.000 0.422 327 S N -1.424 114.273 115.700 -0.006 0.000 2.575 327 S HA 0.133 4.568 4.470 -0.059 0.000 0.215 327 S C 0.599 175.208 174.600 0.016 0.000 0.966 327 S CA -0.409 57.794 58.200 0.004 0.000 0.911 327 S CB 0.014 63.213 63.200 -0.000 0.000 0.780 327 S HN 0.492 nan 8.310 nan 0.000 0.514 328 Q N 1.858 121.670 119.800 0.021 0.000 2.222 328 Q HA 0.374 4.678 4.340 -0.059 0.000 0.252 328 Q C -0.828 175.205 176.000 0.055 0.000 0.926 328 Q CA -0.663 55.160 55.803 0.033 0.000 0.899 328 Q CB 0.670 29.427 28.738 0.031 0.000 1.250 328 Q HN 0.233 nan 8.270 nan 0.000 0.441 329 N N 2.393 121.126 118.700 0.055 0.000 2.448 329 N HA 0.064 4.769 4.740 -0.059 0.000 0.250 329 N C -0.057 175.503 175.510 0.084 0.000 1.136 329 N CA 0.210 53.301 53.050 0.069 0.000 0.953 329 N CB 0.278 38.794 38.487 0.049 0.000 1.251 329 N HN 0.619 nan 8.380 nan 0.000 0.502 330 L N 2.027 123.329 121.223 0.132 0.000 2.202 330 L HA 0.187 4.491 4.340 -0.059 0.000 0.205 330 L C 1.254 178.184 176.870 0.100 0.000 1.083 330 L CA 0.492 55.420 54.840 0.146 0.000 0.790 330 L CB 0.039 42.241 42.059 0.239 0.000 0.942 330 L HN 0.408 nan 8.230 nan 0.000 0.452 331 R N -0.434 120.106 120.500 0.066 0.000 2.569 331 R HA 0.267 4.572 4.340 -0.059 0.000 0.422 331 R C 0.585 176.845 176.300 -0.067 0.000 0.980 331 R CA 0.650 56.714 56.100 -0.060 0.000 1.164 331 R CB 1.105 31.237 30.300 -0.280 0.000 1.520 331 R HN 0.283 nan 8.270 nan 0.000 0.567 332 G N 2.358 111.154 108.800 -0.007 0.000 2.141 332 G HA2 -0.280 3.645 3.960 -0.059 0.000 0.242 332 G HA3 -0.280 3.645 3.960 -0.059 0.000 0.242 332 G C 0.750 175.643 174.900 -0.013 0.000 0.982 332 G CA 0.509 45.605 45.100 -0.007 0.000 0.662 332 G HN 0.420 nan 8.290 nan 0.000 0.527 333 E N -0.047 120.155 120.200 0.004 0.000 2.435 333 E HA 0.202 4.516 4.350 -0.059 0.000 0.195 333 E C 1.014 177.638 176.600 0.041 0.000 1.029 333 E CA 1.154 57.568 56.400 0.023 0.000 0.865 333 E CB -0.180 29.590 29.700 0.117 0.000 0.833 333 E HN 1.316 nan 8.360 nan 0.000 0.510 334 L N -2.869 118.379 121.223 0.042 0.000 2.479 334 L HA 0.620 4.925 4.340 -0.059 0.000 0.255 334 L C -0.851 176.036 176.870 0.028 0.000 1.026 334 L CA -0.938 53.922 54.840 0.034 0.000 0.842 334 L CB 1.897 43.981 42.059 0.041 0.000 1.444 334 L HN -0.289 nan 8.230 nan 0.000 0.409 335 T N 2.220 116.787 114.554 0.022 0.000 2.743 335 T HA 0.568 4.883 4.350 -0.059 0.000 0.292 335 T C -2.305 172.406 174.700 0.020 0.000 0.972 335 T CA -0.756 61.356 62.100 0.020 0.000 0.967 335 T CB 0.784 69.662 68.868 0.016 0.000 0.926 335 T HN 0.658 nan 8.240 nan 0.000 0.459 336 P HA 0.000 nan 4.420 nan 0.000 0.216 336 P CA 0.000 63.111 63.100 0.019 0.000 0.800 336 P CB 0.000 31.712 31.700 0.021 0.000 0.726