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 3kyb_1_A DATA FIRST_RESID 2 DATA SEQUENCE KSKKILIVGA GFSGAVIGRQ LAEKGHQVHI IDQRDHIGGN SYDARDSETN DATA SEQUENCE VMVHVYGPHI FHTDNETVWN YINKHAEMMP YVNRVKATVN GQVFSLPINL DATA SEQUENCE HTINQFFSKT CSPDEARALI AEKGDSTIAD PQTFEEQALR FIGKELYEAF DATA SEQUENCE FKGYTIKQWG MQPSELPASI LKRLPVRFNY DDNYFNHKFQ GMPKCGYTQM DATA SEQUENCE IKSILNHENI KVDLQREFIV DERTHYDHVF YSGPLDAFYG YQYGRLGYRT DATA SEQUENCE LDFKKFIYQG DYQGCAVMNY CSVDVPYTRI TEHKYFSPWE QHDGSVCYKE DATA SEQUENCE YSRACEENDI PYYPIRQMGE MALLEKYLSL AENETNITFV GRLGTYRYLD DATA SEQUENCE MDVTIAEALK TAEVYLNSLT DNQPMPVFTV SVG 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.672 176.600 0.120 0.000 0.988 2 K CA 0.000 56.325 56.287 0.064 0.000 0.838 2 K CB 0.000 32.539 32.500 0.066 0.000 1.064 3 S N 3.286 119.034 115.700 0.080 0.000 2.537 3 S HA 0.165 4.636 4.470 0.001 0.000 0.286 3 S C -0.436 174.331 174.600 0.278 0.000 1.299 3 S CA 0.048 58.326 58.200 0.130 0.000 1.067 3 S CB 0.273 63.499 63.200 0.045 0.000 0.864 3 S HN 0.357 nan 8.310 nan 0.000 0.494 4 K N 3.708 124.423 120.400 0.525 0.000 2.156 4 K HA 0.393 4.713 4.320 0.001 0.000 0.250 4 K C -0.463 176.310 176.600 0.289 0.000 0.955 4 K CA -0.794 55.692 56.287 0.331 0.000 0.855 4 K CB 1.302 33.962 32.500 0.267 0.000 1.101 4 K HN 0.615 nan 8.250 nan 0.000 0.434 5 K N 2.300 122.844 120.400 0.240 0.000 2.211 5 K HA 0.415 4.736 4.320 0.001 0.000 0.275 5 K C -0.203 176.622 176.600 0.375 0.000 1.024 5 K CA -0.681 55.772 56.287 0.277 0.000 0.887 5 K CB 0.847 33.451 32.500 0.174 0.000 1.084 5 K HN 0.319 nan 8.250 nan 0.000 0.463 6 I N 4.172 124.968 120.570 0.377 0.000 2.418 6 I HA 0.215 4.385 4.170 0.001 0.000 0.287 6 I C -0.510 175.659 176.117 0.087 0.000 1.008 6 I CA -1.048 60.389 61.300 0.229 0.000 1.104 6 I CB 1.263 39.371 38.000 0.181 0.000 1.264 6 I HN 0.464 nan 8.210 nan 0.000 0.438 7 L N 8.107 129.169 121.223 -0.268 0.000 2.289 7 L HA 0.583 4.923 4.340 0.001 0.000 0.285 7 L C -0.641 176.097 176.870 -0.219 0.000 1.049 7 L CA 0.139 54.644 54.840 -0.559 0.000 0.804 7 L CB 0.816 42.184 42.059 -1.152 0.000 1.195 7 L HN 0.383 nan 8.230 nan 0.000 0.428 8 I N 5.835 126.296 120.570 -0.182 0.000 2.447 8 I HA 0.300 4.471 4.170 0.001 0.000 0.287 8 I C -0.893 175.107 176.117 -0.196 0.000 1.023 8 I CA -0.867 60.362 61.300 -0.118 0.000 1.083 8 I CB 1.978 39.930 38.000 -0.080 0.000 1.245 8 I HN 0.229 nan 8.210 nan 0.000 0.434 9 V N 5.648 125.418 119.914 -0.239 0.000 2.334 9 V HA 0.760 4.880 4.120 0.001 0.000 0.267 9 V C 0.489 176.378 176.094 -0.342 0.000 1.040 9 V CA -0.272 61.836 62.300 -0.321 0.000 0.866 9 V CB 0.446 31.964 31.823 -0.508 0.000 1.019 9 V HN 1.060 nan 8.190 nan 0.000 0.468 10 G N 4.062 112.707 108.800 -0.258 0.000 3.014 10 G HA2 0.332 4.292 3.960 0.001 0.000 0.683 10 G HA3 0.332 4.292 3.960 0.001 0.000 0.683 10 G C -0.262 174.534 174.900 -0.175 0.000 1.271 10 G CA -0.312 44.652 45.100 -0.227 0.000 0.843 10 G HN 1.312 nan 8.290 nan 0.000 0.612 11 A N 1.272 123.998 122.820 -0.157 0.000 2.827 11 A HA 0.784 5.104 4.320 0.001 0.000 0.300 11 A C 1.303 178.802 177.584 -0.142 0.000 1.237 11 A CA 1.133 53.092 52.037 -0.130 0.000 0.964 11 A CB -0.230 18.707 19.000 -0.105 0.000 1.143 11 A HN 2.056 nan 8.150 nan 0.000 0.554 12 G N -1.397 107.315 108.800 -0.148 0.000 2.543 12 G HA2 0.433 4.393 3.960 0.001 0.000 0.267 12 G HA3 0.433 4.393 3.960 0.001 0.000 0.267 12 G C 0.511 175.324 174.900 -0.144 0.000 1.406 12 G CA -0.525 44.475 45.100 -0.167 0.000 1.048 12 G HN 0.185 nan 8.290 nan 0.000 0.548 13 F N -0.217 119.700 119.950 -0.054 0.000 2.216 13 F HA -0.095 4.433 4.527 0.001 0.000 0.300 13 F C 3.148 178.904 175.800 -0.072 0.000 1.085 13 F CA 1.616 59.592 58.000 -0.040 0.000 1.326 13 F CB 0.205 39.194 39.000 -0.019 0.000 1.027 13 F HN 0.240 nan 8.300 nan 0.000 0.497 14 S N -0.315 115.438 115.700 0.088 0.000 2.355 14 S HA -0.098 4.372 4.470 0.001 0.000 0.222 14 S C 2.404 176.964 174.600 -0.067 0.000 1.031 14 S CA 1.160 59.360 58.200 0.000 0.000 0.993 14 S CB -0.940 62.243 63.200 -0.027 0.000 0.859 14 S HN 0.491 nan 8.310 nan 0.000 0.453 15 G N 1.362 110.109 108.800 -0.089 0.000 2.433 15 G HA2 -0.066 3.894 3.960 0.001 0.000 0.216 15 G HA3 -0.066 3.894 3.960 0.001 0.000 0.216 15 G C 1.600 176.435 174.900 -0.109 0.000 1.186 15 G CA 0.945 45.972 45.100 -0.122 0.000 0.779 15 G HN 0.562 nan 8.290 nan 0.000 0.543 16 A N 0.052 122.823 122.820 -0.081 0.000 1.883 16 A HA 0.018 4.338 4.320 0.001 0.000 0.217 16 A C 2.604 180.168 177.584 -0.034 0.000 1.186 16 A CA 2.068 54.066 52.037 -0.064 0.000 0.624 16 A CB -0.702 18.247 19.000 -0.085 0.000 0.822 16 A HN 0.291 nan 8.150 nan 0.000 0.444 17 V N -0.078 119.835 119.914 -0.001 0.000 2.453 17 V HA -0.206 3.915 4.120 0.001 0.000 0.247 17 V C 2.388 178.423 176.094 -0.097 0.000 1.048 17 V CA 1.733 64.028 62.300 -0.008 0.000 1.049 17 V CB -0.600 31.199 31.823 -0.039 0.000 0.672 17 V HN 0.552 nan 8.190 nan 0.000 0.457 18 I N 0.645 121.112 120.570 -0.172 0.000 2.163 18 I HA -0.150 4.020 4.170 0.001 0.000 0.240 18 I C 2.654 178.621 176.117 -0.251 0.000 1.081 18 I CA 1.720 62.838 61.300 -0.303 0.000 1.353 18 I CB -0.992 36.695 38.000 -0.522 0.000 1.054 18 I HN 0.398 nan 8.210 nan 0.000 0.407 19 G N 0.773 109.459 108.800 -0.189 0.000 2.491 19 G HA2 -0.369 3.591 3.960 0.001 0.000 0.218 19 G HA3 -0.369 3.591 3.960 0.001 0.000 0.218 19 G C 1.698 176.544 174.900 -0.089 0.000 1.180 19 G CA 1.202 46.233 45.100 -0.116 0.000 0.774 19 G HN 0.184 nan 8.290 nan 0.000 0.562 20 R N 0.301 120.762 120.500 -0.064 0.000 2.096 20 R HA -0.095 4.245 4.340 0.001 0.000 0.240 20 R C 2.722 178.994 176.300 -0.046 0.000 1.139 20 R CA 1.869 57.942 56.100 -0.045 0.000 0.952 20 R CB -0.684 29.637 30.300 0.036 0.000 0.854 20 R HN 0.346 nan 8.270 nan 0.000 0.436 21 Q N 0.009 119.799 119.800 -0.017 0.000 2.170 21 Q HA -0.085 4.255 4.340 0.001 0.000 0.203 21 Q C 2.242 178.248 176.000 0.009 0.000 0.976 21 Q CA 1.389 57.194 55.803 0.003 0.000 0.858 21 Q CB -0.135 28.593 28.738 -0.016 0.000 0.907 21 Q HN 0.426 nan 8.270 nan 0.000 0.433 22 L N -0.287 120.933 121.223 -0.005 0.000 2.131 22 L HA -0.015 4.326 4.340 0.001 0.000 0.206 22 L C 2.449 179.382 176.870 0.105 0.000 1.087 22 L CA 0.732 55.640 54.840 0.113 0.000 0.767 22 L CB -0.669 41.434 42.059 0.073 0.000 0.917 22 L HN 0.072 nan 8.230 nan 0.000 0.441 23 A N 0.138 122.917 122.820 -0.069 0.000 1.948 23 A HA -0.241 4.080 4.320 0.001 0.000 0.220 23 A C 2.045 179.430 177.584 -0.332 0.000 1.177 23 A CA 1.703 53.590 52.037 -0.249 0.000 0.636 23 A CB -0.463 18.219 19.000 -0.530 0.000 0.815 23 A HN 0.443 nan 8.150 nan 0.000 0.449 24 E N -0.969 119.077 120.200 -0.256 0.000 2.511 24 E HA -0.015 4.335 4.350 0.001 0.000 0.196 24 E C 0.481 177.087 176.600 0.010 0.000 1.066 24 E CA 0.237 56.592 56.400 -0.075 0.000 0.871 24 E CB 0.161 29.864 29.700 0.004 0.000 0.863 24 E HN 0.325 nan 8.360 nan 0.000 0.520 25 K N -0.874 119.520 120.400 -0.010 0.000 2.501 25 K HA 0.157 4.477 4.320 0.001 0.000 0.204 25 K C 0.645 177.102 176.600 -0.238 0.000 1.067 25 K CA 0.413 56.679 56.287 -0.035 0.000 1.060 25 K CB 1.751 34.294 32.500 0.073 0.000 0.873 25 K HN 0.199 nan 8.250 nan 0.000 0.540 26 G N 1.316 110.003 108.800 -0.188 0.000 2.213 26 G HA2 -0.199 3.761 3.960 0.001 0.000 0.226 26 G HA3 -0.199 3.761 3.960 0.001 0.000 0.226 26 G C 0.082 174.845 174.900 -0.228 0.000 0.992 26 G CA -0.247 44.724 45.100 -0.216 0.000 0.632 26 G HN 0.371 nan 8.290 nan 0.000 0.511 27 H N 1.055 120.169 119.070 0.074 0.000 2.690 27 H HA 0.396 4.953 4.556 0.001 0.000 0.365 27 H C 0.473 175.859 175.328 0.097 0.000 1.142 27 H CA 0.373 56.482 56.048 0.102 0.000 1.417 27 H CB 0.465 30.314 29.762 0.145 0.000 1.446 27 H HN 0.447 nan 8.280 nan 0.000 0.599 28 Q N 1.511 121.458 119.800 0.246 0.000 2.360 28 Q HA 0.370 4.710 4.340 0.001 0.000 0.254 28 Q C -0.689 175.445 176.000 0.223 0.000 0.975 28 Q CA -0.487 55.430 55.803 0.189 0.000 0.912 28 Q CB 1.345 30.175 28.738 0.153 0.000 1.212 28 Q HN 0.254 nan 8.270 nan 0.000 0.452 29 V N 2.875 122.902 119.914 0.189 0.000 2.384 29 V HA 0.206 4.327 4.120 0.001 0.000 0.287 29 V C -0.472 175.757 176.094 0.225 0.000 1.020 29 V CA -0.687 61.721 62.300 0.180 0.000 0.850 29 V CB 1.190 33.073 31.823 0.100 0.000 0.987 29 V HN 0.760 nan 8.190 nan 0.000 0.436 30 H N 5.721 124.855 119.070 0.106 0.000 2.541 30 H HA 0.573 5.129 4.556 0.001 0.000 0.316 30 H C -1.087 174.242 175.328 0.001 0.000 1.043 30 H CA -0.811 55.290 56.048 0.088 0.000 1.232 30 H CB 1.224 31.109 29.762 0.205 0.000 1.406 30 H HN 0.551 nan 8.280 nan 0.000 0.469 31 I N 8.080 128.604 120.570 -0.078 0.000 2.355 31 I HA 0.197 4.367 4.170 0.001 0.000 0.288 31 I C 0.086 176.055 176.117 -0.246 0.000 0.999 31 I CA -0.643 60.561 61.300 -0.160 0.000 1.163 31 I CB 1.185 39.141 38.000 -0.073 0.000 1.316 31 I HN 0.472 nan 8.210 nan 0.000 0.454 32 I N 2.880 123.278 120.570 -0.287 0.000 2.648 32 I HA 0.676 4.846 4.170 0.001 0.000 0.304 32 I C -0.960 175.058 176.117 -0.164 0.000 1.009 32 I CA -0.452 60.715 61.300 -0.222 0.000 1.114 32 I CB 2.198 40.068 38.000 -0.217 0.000 1.293 32 I HN 0.408 nan 8.210 nan 0.000 0.449 33 D N 3.581 123.901 120.400 -0.134 0.000 2.990 33 D HA 0.095 4.735 4.640 0.001 0.000 0.227 33 D C 0.098 176.317 176.300 -0.135 0.000 1.249 33 D CA -0.369 53.541 54.000 -0.149 0.000 0.891 33 D CB 2.323 43.026 40.800 -0.162 0.000 1.647 33 D HN 0.882 nan 8.370 nan 0.000 0.530 34 Q N 1.868 121.588 119.800 -0.134 0.000 2.437 34 Q HA 0.006 4.347 4.340 0.001 0.000 0.210 34 Q C 0.162 176.068 176.000 -0.157 0.000 0.972 34 Q CA 0.536 56.269 55.803 -0.116 0.000 0.903 34 Q CB 0.389 29.072 28.738 -0.091 0.000 0.967 34 Q HN 0.180 nan 8.270 nan 0.000 0.486 35 R N 1.526 121.887 120.500 -0.232 0.000 2.553 35 R HA 0.070 4.411 4.340 0.001 0.000 0.263 35 R C 0.224 176.323 176.300 -0.335 0.000 1.066 35 R CA 0.070 55.965 56.100 -0.342 0.000 1.135 35 R CB 0.449 30.403 30.300 -0.576 0.000 1.148 35 R HN 0.231 nan 8.270 nan 0.000 0.558 36 D N -0.033 120.142 120.400 -0.377 0.000 2.319 36 D HA -0.016 4.625 4.640 0.001 0.000 0.230 36 D C -0.460 175.737 176.300 -0.172 0.000 1.094 36 D CA 0.149 54.023 54.000 -0.210 0.000 0.856 36 D CB -0.204 40.531 40.800 -0.108 0.000 0.915 36 D HN 0.595 nan 8.370 nan 0.000 0.517 37 H N -1.718 117.250 119.070 -0.169 0.000 3.046 37 H HA 0.475 5.031 4.556 0.001 0.000 0.361 37 H C 0.085 175.302 175.328 -0.185 0.000 1.235 37 H CA -1.348 54.587 56.048 -0.187 0.000 1.146 37 H CB 0.167 29.720 29.762 -0.348 0.000 1.859 37 H HN -0.050 nan 8.280 nan 0.000 0.548 38 I N -0.953 119.687 120.570 0.117 0.000 3.269 38 I HA 0.607 4.778 4.170 0.001 0.000 0.287 38 I C 1.247 177.454 176.117 0.150 0.000 1.152 38 I CA 0.286 61.625 61.300 0.065 0.000 1.263 38 I CB 0.325 38.345 38.000 0.033 0.000 1.439 38 I HN 1.111 nan 8.210 nan 0.000 0.637 39 G N 0.443 109.254 108.800 0.018 0.000 2.278 39 G HA2 0.124 4.084 3.960 0.001 0.000 0.210 39 G HA3 0.124 4.084 3.960 0.001 0.000 0.210 39 G C 0.905 175.766 174.900 -0.064 0.000 1.000 39 G CA 0.016 45.114 45.100 -0.002 0.000 0.635 39 G HN 2.173 nan 8.290 nan 0.000 0.495 40 G N 0.597 109.363 108.800 -0.056 0.000 2.552 40 G HA2 -0.251 3.710 3.960 0.001 0.000 0.265 40 G HA3 -0.251 3.710 3.960 0.001 0.000 0.265 40 G C 0.425 175.217 174.900 -0.180 0.000 1.234 40 G CA 0.796 45.804 45.100 -0.154 0.000 0.944 40 G HN 1.228 nan 8.290 nan 0.000 0.568 41 N N 0.847 119.409 118.700 -0.229 0.000 2.521 41 N HA 0.193 4.933 4.740 0.001 0.000 0.188 41 N C 1.930 177.354 175.510 -0.145 0.000 1.146 41 N CA 1.148 54.066 53.050 -0.219 0.000 0.893 41 N CB 0.112 38.525 38.487 -0.124 0.000 0.975 41 N HN 0.404 nan 8.380 nan 0.000 0.451 42 S N -0.894 114.677 115.700 -0.215 0.000 2.556 42 S HA 0.047 4.518 4.470 0.001 0.000 0.216 42 S C 0.138 174.652 174.600 -0.143 0.000 0.970 42 S CA -0.516 57.400 58.200 -0.474 0.000 0.912 42 S CB -0.205 62.810 63.200 -0.309 0.000 0.790 42 S HN 0.395 nan 8.310 nan 0.000 0.504 43 Y N 4.619 124.880 120.300 -0.064 0.000 2.620 43 Y HA 0.232 4.782 4.550 0.001 0.000 0.330 43 Y C -0.187 175.688 175.900 -0.042 0.000 1.186 43 Y CA -0.587 57.496 58.100 -0.028 0.000 1.467 43 Y CB 0.149 38.620 38.460 0.017 0.000 1.262 43 Y HN 0.214 nan 8.280 nan 0.000 0.550 44 D N 3.778 123.768 120.400 -0.684 0.000 2.490 44 D HA 0.789 5.430 4.640 0.001 0.000 0.232 44 D C -1.542 174.164 176.300 -0.990 0.000 1.053 44 D CA -0.819 52.780 54.000 -0.669 0.000 0.914 44 D CB 1.729 42.303 40.800 -0.378 0.000 1.431 44 D HN 0.695 nan 8.370 nan 0.000 0.483 45 A N 0.269 122.702 122.820 -0.645 0.000 2.612 45 A HA 0.667 4.987 4.320 0.001 0.000 0.293 45 A C -0.911 176.511 177.584 -0.271 0.000 1.075 45 A CA -1.035 50.728 52.037 -0.457 0.000 0.680 45 A CB 1.367 20.151 19.000 -0.359 0.000 1.279 45 A HN 0.437 nan 8.150 nan 0.000 0.411 46 R N 0.656 121.048 120.500 -0.180 0.000 2.441 46 R HA 0.310 4.650 4.340 0.001 0.000 0.284 46 R C -0.899 175.330 176.300 -0.118 0.000 1.070 46 R CA -0.425 55.588 56.100 -0.145 0.000 1.047 46 R CB 0.918 31.157 30.300 -0.101 0.000 1.016 46 R HN 0.825 nan 8.270 nan 0.000 0.477 47 D N 0.642 120.964 120.400 -0.130 0.000 2.348 47 D HA 0.016 4.657 4.640 0.001 0.000 0.253 47 D C 0.516 176.768 176.300 -0.080 0.000 1.161 47 D CA 0.221 54.159 54.000 -0.103 0.000 0.876 47 D CB 1.105 41.828 40.800 -0.128 0.000 1.160 47 D HN 0.306 nan 8.370 nan 0.000 0.459 48 S N 3.089 118.758 115.700 -0.053 0.000 2.377 48 S HA -0.310 4.161 4.470 0.001 0.000 0.224 48 S C 1.629 176.207 174.600 -0.037 0.000 1.042 48 S CA 1.607 59.786 58.200 -0.036 0.000 1.086 48 S CB -0.399 62.788 63.200 -0.022 0.000 0.995 48 S HN 0.803 nan 8.310 nan 0.000 0.428 49 E N 0.176 120.351 120.200 -0.041 0.000 2.058 49 E HA -0.180 4.170 4.350 0.001 0.000 0.194 49 E C 1.972 178.547 176.600 -0.041 0.000 0.997 49 E CA 1.752 58.129 56.400 -0.037 0.000 0.801 49 E CB -0.136 29.540 29.700 -0.040 0.000 0.746 49 E HN 0.710 nan 8.360 nan 0.000 0.450 50 T N -2.768 111.744 114.554 -0.071 0.000 3.044 50 T HA 0.094 4.445 4.350 0.001 0.000 0.250 50 T C 0.862 175.505 174.700 -0.096 0.000 1.081 50 T CA 0.492 62.544 62.100 -0.080 0.000 1.040 50 T CB 0.003 68.792 68.868 -0.133 0.000 0.962 50 T HN 0.272 nan 8.240 nan 0.000 0.506 51 N N 0.167 118.807 118.700 -0.101 0.000 2.778 51 N HA -0.148 4.592 4.740 0.001 0.000 0.249 51 N C -0.511 174.807 175.510 -0.320 0.000 1.069 51 N CA 0.708 53.696 53.050 -0.103 0.000 0.831 51 N CB -1.951 36.568 38.487 0.053 0.000 1.142 51 N HN 0.469 nan 8.380 nan 0.000 0.573 52 V N 1.205 120.839 119.914 -0.466 0.000 2.572 52 V HA 0.099 4.219 4.120 0.001 0.000 0.291 52 V C 1.134 177.056 176.094 -0.288 0.000 1.039 52 V CA -0.031 61.938 62.300 -0.551 0.000 1.055 52 V CB 1.005 32.574 31.823 -0.423 0.000 0.969 52 V HN 0.309 nan 8.190 nan 0.000 0.482 53 M N 7.410 126.868 119.600 -0.236 0.000 2.292 53 M HA 0.251 4.731 4.480 0.001 0.000 0.342 53 M C -0.641 175.531 176.300 -0.213 0.000 1.538 53 M CA 0.614 55.789 55.300 -0.207 0.000 1.163 53 M CB 0.309 32.811 32.600 -0.163 0.000 1.823 53 M HN 0.408 nan 8.290 nan 0.000 0.462 54 V N 6.301 126.067 119.914 -0.246 0.000 2.439 54 V HA 0.244 4.365 4.120 0.001 0.000 0.282 54 V C 0.118 176.025 176.094 -0.311 0.000 1.039 54 V CA -0.745 61.434 62.300 -0.202 0.000 0.913 54 V CB 0.997 32.670 31.823 -0.251 0.000 0.983 54 V HN 0.610 nan 8.190 nan 0.000 0.460 55 H N 4.477 123.657 119.070 0.183 0.000 3.067 55 H HA 0.162 4.718 4.556 0.001 0.000 0.265 55 H C 1.006 176.256 175.328 -0.131 0.000 1.234 55 H CA -0.165 55.904 56.048 0.036 0.000 1.452 55 H CB 1.133 30.907 29.762 0.020 0.000 1.527 55 H HN 0.461 nan 8.280 nan 0.000 0.486 56 V N 2.993 122.774 119.914 -0.221 0.000 2.343 56 V HA -0.257 3.863 4.120 0.001 0.000 0.247 56 V C 0.906 176.599 176.094 -0.668 0.000 1.051 56 V CA 1.715 63.711 62.300 -0.506 0.000 1.036 56 V CB -0.471 31.069 31.823 -0.473 0.000 0.654 56 V HN 0.679 nan 8.190 nan 0.000 0.451 57 Y N 0.210 120.495 120.300 -0.026 0.000 2.708 57 Y HA 0.584 5.135 4.550 0.001 0.000 0.287 57 Y C 0.941 176.939 175.900 0.164 0.000 1.145 57 Y CA 0.275 58.477 58.100 0.171 0.000 1.249 57 Y CB 0.399 39.063 38.460 0.340 0.000 1.152 57 Y HN 0.288 nan 8.280 nan 0.000 0.532 58 G N 0.206 108.933 108.800 -0.122 0.000 2.640 58 G HA2 -0.101 3.859 3.960 0.001 0.000 0.686 58 G HA3 -0.101 3.859 3.960 0.001 0.000 0.686 58 G C -3.195 171.756 174.900 0.085 0.000 1.229 58 G CA -1.702 43.383 45.100 -0.025 0.000 0.796 58 G HN -0.145 nan 8.290 nan 0.000 0.654 59 P HA 0.178 nan 4.420 nan 0.000 0.261 59 P C -0.344 176.680 177.300 -0.461 0.000 1.173 59 P CA 0.647 63.372 63.100 -0.624 0.000 0.760 59 P CB 0.178 31.524 31.700 -0.590 0.000 0.783 60 H N 2.981 121.657 119.070 -0.657 0.000 2.860 60 H HA 0.355 4.911 4.556 0.001 0.000 0.312 60 H C -0.306 174.867 175.328 -0.258 0.000 0.995 60 H CA -0.371 55.449 56.048 -0.380 0.000 1.311 60 H CB 0.386 29.872 29.762 -0.461 0.000 1.478 60 H HN 0.199 nan 8.280 nan 0.000 0.508 61 I N 3.885 124.406 120.570 -0.083 0.000 2.339 61 I HA 0.118 4.288 4.170 0.001 0.000 0.290 61 I C 0.079 176.198 176.117 0.003 0.000 0.994 61 I CA -0.718 60.651 61.300 0.114 0.000 1.191 61 I CB 0.140 38.356 38.000 0.361 0.000 1.343 61 I HN 0.458 nan 8.210 nan 0.000 0.458 62 F N 7.289 127.307 119.950 0.114 0.000 2.443 62 F HA 0.297 4.824 4.527 0.001 0.000 0.353 62 F C 0.184 175.940 175.800 -0.073 0.000 1.101 62 F CA 0.432 58.425 58.000 -0.013 0.000 1.226 62 F CB 0.263 39.422 39.000 0.265 0.000 1.140 62 F HN 0.607 nan 8.300 nan 0.000 0.557 63 H N 1.265 120.077 119.070 -0.429 0.000 3.029 63 H HA 0.598 5.154 4.556 0.001 0.000 0.358 63 H C -1.058 173.978 175.328 -0.486 0.000 1.129 63 H CA -1.139 54.661 56.048 -0.414 0.000 1.230 63 H CB 1.511 30.707 29.762 -0.944 0.000 1.827 63 H HN 0.515 nan 8.280 nan 0.000 0.530 64 T N 0.769 115.377 114.554 0.089 0.000 2.886 64 T HA 0.191 4.542 4.350 0.001 0.000 0.330 64 T C -0.770 174.164 174.700 0.390 0.000 1.488 64 T CA -0.635 61.605 62.100 0.234 0.000 1.054 64 T CB 1.375 70.425 68.868 0.303 0.000 1.348 64 T HN 0.749 nan 8.240 nan 0.000 0.489 65 D N 1.746 122.358 120.400 0.353 0.000 2.349 65 D HA 0.074 4.714 4.640 0.001 0.000 0.214 65 D C 0.236 176.739 176.300 0.338 0.000 1.063 65 D CA 0.025 54.197 54.000 0.287 0.000 0.847 65 D CB 0.355 41.247 40.800 0.153 0.000 0.933 65 D HN 0.334 nan 8.370 nan 0.000 0.513 66 N N 1.823 120.715 118.700 0.320 0.000 2.558 66 N HA -0.023 4.717 4.740 0.001 0.000 0.233 66 N C 0.896 176.536 175.510 0.216 0.000 1.038 66 N CA 0.058 53.248 53.050 0.232 0.000 0.934 66 N CB 1.321 39.909 38.487 0.168 0.000 1.175 66 N HN 0.002 nan 8.380 nan 0.000 0.512 67 E N 1.920 122.236 120.200 0.194 0.000 2.110 67 E HA -0.143 4.208 4.350 0.001 0.000 0.193 67 E C 0.814 177.446 176.600 0.054 0.000 0.988 67 E CA 1.494 57.907 56.400 0.023 0.000 0.804 67 E CB 0.310 30.088 29.700 0.131 0.000 0.745 67 E HN 0.564 nan 8.360 nan 0.000 0.458 68 T N 0.092 114.700 114.554 0.090 0.000 2.665 68 T HA -0.171 4.180 4.350 0.001 0.000 0.268 68 T C 1.872 176.638 174.700 0.110 0.000 1.035 68 T CA 1.465 63.616 62.100 0.086 0.000 1.151 68 T CB -0.288 68.624 68.868 0.073 0.000 0.862 68 T HN 0.035 nan 8.240 nan 0.000 0.438 69 V N 0.454 120.445 119.914 0.128 0.000 2.358 69 V HA -0.118 4.002 4.120 0.001 0.000 0.246 69 V C 2.055 178.269 176.094 0.199 0.000 1.047 69 V CA 1.259 63.656 62.300 0.162 0.000 1.035 69 V CB -0.652 31.280 31.823 0.182 0.000 0.658 69 V HN 0.668 nan 8.190 nan 0.000 0.452 70 W N 1.317 122.584 121.300 -0.055 0.000 2.335 70 W HA -0.221 4.439 4.660 0.001 0.000 0.311 70 W C 2.287 178.689 176.519 -0.196 0.000 1.213 70 W CA 1.977 59.194 57.345 -0.212 0.000 1.274 70 W CB -0.319 28.789 29.460 -0.587 0.000 1.148 70 W HN 0.355 nan 8.180 nan 0.000 0.498 71 N N -0.007 118.639 118.700 -0.091 0.000 2.166 71 N HA -0.237 4.503 4.740 0.001 0.000 0.186 71 N C 1.469 176.896 175.510 -0.139 0.000 1.019 71 N CA 1.751 54.707 53.050 -0.157 0.000 0.856 71 N CB -1.352 37.109 38.487 -0.044 0.000 0.993 71 N HN 0.322 nan 8.380 nan 0.000 0.426 72 Y N 2.300 122.525 120.300 -0.124 0.000 2.097 72 Y HA -0.194 4.356 4.550 0.001 0.000 0.282 72 Y C 2.336 178.191 175.900 -0.073 0.000 1.152 72 Y CA 1.798 59.861 58.100 -0.060 0.000 1.136 72 Y CB -0.345 38.121 38.460 0.011 0.000 0.975 72 Y HN 0.087 nan 8.280 nan 0.000 0.498 73 I N -1.592 118.978 120.570 -0.001 0.000 2.493 73 I HA -0.228 3.942 4.170 0.001 0.000 0.254 73 I C 1.843 177.737 176.117 -0.372 0.000 1.160 73 I CA 1.719 62.921 61.300 -0.163 0.000 1.445 73 I CB -0.653 37.135 38.000 -0.353 0.000 1.086 73 I HN 0.177 nan 8.210 nan 0.000 0.433 74 N N 1.909 120.292 118.700 -0.528 0.000 2.381 74 N HA -0.139 4.601 4.740 0.001 0.000 0.182 74 N C 1.570 176.838 175.510 -0.403 0.000 1.025 74 N CA 1.056 53.791 53.050 -0.524 0.000 0.888 74 N CB -0.105 38.017 38.487 -0.608 0.000 0.965 74 N HN 0.477 nan 8.380 nan 0.000 0.438 75 K N -0.149 119.985 120.400 -0.443 0.000 2.442 75 K HA -0.028 4.293 4.320 0.001 0.000 0.198 75 K C 0.819 176.972 176.600 -0.745 0.000 1.042 75 K CA 0.819 56.758 56.287 -0.580 0.000 0.958 75 K CB 0.106 32.194 32.500 -0.687 0.000 0.766 75 K HN 0.339 nan 8.250 nan 0.000 0.474 76 H N -2.210 116.689 119.070 -0.285 0.000 3.233 76 H HA 0.449 5.005 4.556 0.001 0.000 0.263 76 H C -0.329 174.891 175.328 -0.181 0.000 1.168 76 H CA 0.320 56.241 56.048 -0.212 0.000 1.159 76 H CB 1.144 30.794 29.762 -0.188 0.000 1.593 76 H HN 0.092 nan 8.280 nan 0.000 0.580 77 A N 0.549 123.276 122.820 -0.155 0.000 2.586 77 A HA 0.340 4.660 4.320 0.001 0.000 0.290 77 A C -1.278 176.164 177.584 -0.236 0.000 1.086 77 A CA -0.748 51.184 52.037 -0.175 0.000 0.665 77 A CB 1.763 20.652 19.000 -0.185 0.000 1.279 77 A HN 0.121 nan 8.150 nan 0.000 0.423 78 E N 1.485 121.548 120.200 -0.228 0.000 2.046 78 E HA 0.397 4.747 4.350 0.001 0.000 0.279 78 E C -0.738 175.691 176.600 -0.286 0.000 0.989 78 E CA -0.552 55.699 56.400 -0.249 0.000 0.798 78 E CB 0.376 29.940 29.700 -0.227 0.000 1.086 78 E HN 0.521 nan 8.360 nan 0.000 0.399 79 M N 4.625 124.046 119.600 -0.299 0.000 2.143 79 M HA 0.206 4.686 4.480 0.001 0.000 0.348 79 M C -0.318 175.915 176.300 -0.111 0.000 1.375 79 M CA -0.101 55.054 55.300 -0.241 0.000 1.124 79 M CB 0.589 32.947 32.600 -0.403 0.000 1.669 79 M HN 0.450 nan 8.290 nan 0.000 0.469 80 M N 6.333 125.842 119.600 -0.152 0.000 2.216 80 M HA 0.361 4.841 4.480 0.001 0.000 0.356 80 M C -1.932 174.478 176.300 0.183 0.000 1.205 80 M CA -2.635 52.585 55.300 -0.134 0.000 1.122 80 M CB 0.154 32.393 32.600 -0.603 0.000 1.571 80 M HN 0.284 nan 8.290 nan 0.000 0.464 81 P HA 0.127 nan 4.420 nan 0.000 0.268 81 P C -1.555 176.004 177.300 0.430 0.000 1.204 81 P CA 0.194 63.477 63.100 0.305 0.000 0.768 81 P CB 0.440 32.270 31.700 0.216 0.000 0.842 82 Y N 2.385 122.871 120.300 0.309 0.000 2.390 82 Y HA 0.363 4.913 4.550 0.001 0.000 0.324 82 Y C -1.850 174.236 175.900 0.311 0.000 1.151 82 Y CA -0.780 57.524 58.100 0.340 0.000 1.053 82 Y CB 1.424 40.142 38.460 0.429 0.000 1.277 82 Y HN 0.133 nan 8.280 nan 0.000 0.432 83 V N 6.580 126.261 119.914 -0.389 0.000 2.378 83 V HA 0.289 4.409 4.120 0.001 0.000 0.288 83 V C -0.201 175.639 176.094 -0.423 0.000 1.016 83 V CA -0.963 61.223 62.300 -0.189 0.000 0.840 83 V CB 1.488 33.272 31.823 -0.065 0.000 0.994 83 V HN 0.851 nan 8.190 nan 0.000 0.431 84 N N 4.888 123.553 118.700 -0.057 0.000 2.452 84 N HA 0.254 4.995 4.740 0.001 0.000 0.266 84 N C -0.479 175.040 175.510 0.014 0.000 1.175 84 N CA -0.292 52.821 53.050 0.106 0.000 0.945 84 N CB 0.576 39.340 38.487 0.461 0.000 1.063 84 N HN 0.581 nan 8.380 nan 0.000 0.472 85 R N 2.932 123.410 120.500 -0.037 0.000 2.468 85 R HA 0.312 4.652 4.340 0.001 0.000 0.302 85 R C -0.959 175.293 176.300 -0.081 0.000 1.041 85 R CA -0.657 55.412 56.100 -0.051 0.000 0.899 85 R CB 1.750 32.006 30.300 -0.073 0.000 1.167 85 R HN 0.250 nan 8.270 nan 0.000 0.483 86 V N 3.879 123.727 119.914 -0.110 0.000 2.567 86 V HA 0.339 4.459 4.120 0.001 0.000 0.289 86 V C 0.237 176.261 176.094 -0.117 0.000 1.049 86 V CA -0.471 61.725 62.300 -0.172 0.000 0.969 86 V CB 1.541 33.140 31.823 -0.373 0.000 0.995 86 V HN 0.512 nan 8.190 nan 0.000 0.471 87 K N 2.324 122.655 120.400 -0.116 0.000 2.258 87 K HA 0.914 5.235 4.320 0.001 0.000 0.236 87 K C -0.574 175.964 176.600 -0.103 0.000 1.008 87 K CA -0.607 55.622 56.287 -0.096 0.000 0.869 87 K CB 2.351 34.785 32.500 -0.111 0.000 1.171 87 K HN 0.769 nan 8.250 nan 0.000 0.447 88 A N 0.503 123.290 122.820 -0.055 0.000 2.486 88 A HA 0.585 4.905 4.320 0.001 0.000 0.300 88 A C -1.054 176.508 177.584 -0.036 0.000 1.048 88 A CA -0.558 51.435 52.037 -0.073 0.000 0.696 88 A CB 1.466 20.468 19.000 0.004 0.000 1.278 88 A HN 0.461 nan 8.150 nan 0.000 0.405 89 T N 1.353 115.762 114.554 -0.242 0.000 2.770 89 T HA 0.602 4.952 4.350 0.001 0.000 0.283 89 T C -1.004 173.661 174.700 -0.058 0.000 0.988 89 T CA -0.315 61.670 62.100 -0.192 0.000 0.957 89 T CB 0.948 69.552 68.868 -0.440 0.000 0.930 89 T HN 1.183 nan 8.240 nan 0.000 0.443 90 V N 4.555 124.530 119.914 0.101 0.000 3.048 90 V HA 0.416 4.537 4.120 0.001 0.000 0.303 90 V C -1.086 175.077 176.094 0.115 0.000 1.214 90 V CA -0.810 61.517 62.300 0.046 0.000 0.984 90 V CB 1.991 33.737 31.823 -0.129 0.000 1.054 90 V HN 0.917 nan 8.190 nan 0.000 0.430 91 N N 3.801 122.528 118.700 0.045 0.000 2.754 91 N HA -0.168 4.572 4.740 0.001 0.000 0.248 91 N C 0.896 176.435 175.510 0.048 0.000 1.093 91 N CA 2.064 55.142 53.050 0.047 0.000 0.699 91 N CB -1.364 37.160 38.487 0.061 0.000 1.016 91 N HN 1.985 nan 8.380 nan 0.000 0.552 92 G N -1.372 107.447 108.800 0.031 0.000 2.153 92 G HA2 -0.334 3.626 3.960 0.001 0.000 0.252 92 G HA3 -0.334 3.626 3.960 0.001 0.000 0.252 92 G C -0.104 174.771 174.900 -0.041 0.000 0.994 92 G CA 0.968 46.068 45.100 -0.000 0.000 0.698 92 G HN 0.610 nan 8.290 nan 0.000 0.521 93 Q N -1.654 118.112 119.800 -0.056 0.000 2.544 93 Q HA 0.696 5.036 4.340 0.001 0.000 0.291 93 Q C -0.974 174.850 176.000 -0.294 0.000 1.068 93 Q CA -1.036 54.619 55.803 -0.246 0.000 0.785 93 Q CB 2.883 31.327 28.738 -0.489 0.000 1.481 93 Q HN 0.229 nan 8.270 nan 0.000 0.430 94 V N 1.523 121.165 119.914 -0.453 0.000 2.487 94 V HA 0.558 4.679 4.120 0.001 0.000 0.298 94 V C -1.109 174.731 176.094 -0.423 0.000 1.028 94 V CA -0.462 61.655 62.300 -0.305 0.000 0.860 94 V CB 0.801 32.505 31.823 -0.197 0.000 0.991 94 V HN 0.546 nan 8.190 nan 0.000 0.427 95 F N 1.339 121.307 119.950 0.031 0.000 2.598 95 F HA 0.616 5.143 4.527 -0.000 0.000 0.327 95 F C 0.588 176.362 175.800 -0.043 0.000 1.057 95 F CA -0.717 57.318 58.000 0.057 0.000 0.957 95 F CB 2.128 41.224 39.000 0.161 0.000 1.278 95 F HN 0.400 nan 8.300 nan 0.000 0.484 96 S N 1.870 117.677 115.700 0.178 0.000 2.499 96 S HA 0.734 5.205 4.470 0.001 0.000 0.279 96 S C -0.891 173.667 174.600 -0.069 0.000 1.219 96 S CA -0.444 57.767 58.200 0.018 0.000 1.062 96 S CB 0.140 63.350 63.200 0.017 0.000 0.978 96 S HN 0.518 nan 8.310 nan 0.000 0.489 97 L N 5.391 126.560 121.223 -0.091 0.000 2.303 97 L HA 0.648 4.988 4.340 0.001 0.000 0.266 97 L C -2.013 174.852 176.870 -0.010 0.000 1.011 97 L CA -2.672 52.095 54.840 -0.123 0.000 0.818 97 L CB 2.194 44.187 42.059 -0.109 0.000 1.326 97 L HN 0.517 nan 8.230 nan 0.000 0.435 98 P HA 0.126 nan 4.420 nan 0.000 0.274 98 P C -0.329 176.829 177.300 -0.236 0.000 1.256 98 P CA -0.340 62.660 63.100 -0.165 0.000 0.795 98 P CB 0.676 32.216 31.700 -0.267 0.000 1.038 99 I N 1.735 122.123 120.570 -0.302 0.000 2.943 99 I HA -0.181 3.989 4.170 0.001 0.000 0.296 99 I C 1.184 177.120 176.117 -0.302 0.000 1.220 99 I CA 1.075 62.154 61.300 -0.369 0.000 1.409 99 I CB -0.956 36.830 38.000 -0.357 0.000 1.374 99 I HN 0.525 nan 8.210 nan 0.000 0.545 100 N N 4.674 123.228 118.700 -0.243 0.000 3.038 100 N HA 0.328 5.069 4.740 0.001 0.000 0.307 100 N C 0.341 175.744 175.510 -0.179 0.000 1.441 100 N CA -0.943 51.975 53.050 -0.220 0.000 0.772 100 N CB 0.433 38.835 38.487 -0.142 0.000 1.651 100 N HN 0.236 nan 8.380 nan 0.000 0.593 101 L N -0.275 120.792 121.223 -0.260 0.000 2.127 101 L HA -0.121 4.220 4.340 0.001 0.000 0.211 101 L C 2.056 178.864 176.870 -0.105 0.000 1.089 101 L CA 1.886 56.537 54.840 -0.315 0.000 0.757 101 L CB -1.258 40.320 42.059 -0.803 0.000 0.899 101 L HN 0.804 nan 8.230 nan 0.000 0.434 102 H N -1.074 118.021 119.070 0.041 0.000 2.357 102 H HA -0.106 4.451 4.556 0.001 0.000 0.301 102 H C 1.759 177.203 175.328 0.193 0.000 1.082 102 H CA 1.906 58.142 56.048 0.314 0.000 1.342 102 H CB 0.169 30.137 29.762 0.343 0.000 1.389 102 H HN 0.374 nan 8.280 nan 0.000 0.511 103 T N 1.270 115.957 114.554 0.221 0.000 2.708 103 T HA -0.097 4.253 4.350 0.001 0.000 0.266 103 T C 2.393 177.161 174.700 0.113 0.000 1.037 103 T CA 1.347 63.536 62.100 0.149 0.000 1.146 103 T CB -0.261 68.495 68.868 -0.186 0.000 0.865 103 T HN 0.234 nan 8.240 nan 0.000 0.435 104 I N 1.664 122.279 120.570 0.075 0.000 2.127 104 I HA -0.224 3.947 4.170 0.001 0.000 0.241 104 I C 2.522 178.825 176.117 0.310 0.000 1.075 104 I CA 1.124 62.557 61.300 0.221 0.000 1.334 104 I CB -0.351 37.786 38.000 0.228 0.000 1.040 104 I HN 0.168 nan 8.210 nan 0.000 0.405 105 N N 0.161 118.976 118.700 0.191 0.000 2.244 105 N HA -0.212 4.528 4.740 0.001 0.000 0.183 105 N C 1.776 177.362 175.510 0.127 0.000 1.016 105 N CA 1.046 54.191 53.050 0.159 0.000 0.866 105 N CB -0.236 38.306 38.487 0.092 0.000 0.980 105 N HN 0.479 nan 8.380 nan 0.000 0.430 106 Q N -0.591 119.271 119.800 0.102 0.000 2.083 106 Q HA -0.080 4.260 4.340 0.001 0.000 0.198 106 Q C 1.865 178.062 176.000 0.328 0.000 0.969 106 Q CA 0.899 56.802 55.803 0.167 0.000 0.838 106 Q CB -0.133 28.744 28.738 0.232 0.000 0.900 106 Q HN 0.270 nan 8.270 nan 0.000 0.436 107 F N -0.093 119.986 119.950 0.215 0.000 2.146 107 F HA -0.119 4.409 4.527 0.001 0.000 0.298 107 F C 1.057 176.720 175.800 -0.228 0.000 1.096 107 F CA 1.368 59.354 58.000 -0.022 0.000 1.275 107 F CB -0.035 38.706 39.000 -0.432 0.000 1.008 107 F HN 0.064 nan 8.300 nan 0.000 0.480 108 F N 0.110 120.185 119.950 0.208 0.000 2.732 108 F HA 0.209 4.736 4.527 -0.000 0.000 0.303 108 F C 1.119 176.941 175.800 0.035 0.000 1.110 108 F CA 0.317 58.359 58.000 0.069 0.000 1.355 108 F CB -0.533 38.558 39.000 0.151 0.000 1.081 108 F HN -0.243 nan 8.300 nan 0.000 0.565 109 S N 1.031 116.830 115.700 0.165 0.000 3.608 109 S HA -0.167 4.304 4.470 0.001 0.000 0.382 109 S C -0.067 174.604 174.600 0.118 0.000 0.945 109 S CA 0.376 58.640 58.200 0.107 0.000 1.256 109 S CB -1.240 61.998 63.200 0.063 0.000 0.913 109 S HN 0.284 nan 8.310 nan 0.000 0.518 110 K N 0.515 121.001 120.400 0.142 0.000 2.331 110 K HA 0.713 5.034 4.320 0.001 0.000 0.238 110 K C 0.618 177.275 176.600 0.095 0.000 1.058 110 K CA -0.562 55.795 56.287 0.117 0.000 0.871 110 K CB 1.309 33.896 32.500 0.145 0.000 1.292 110 K HN 0.325 nan 8.250 nan 0.000 0.470 111 T N -2.348 112.255 114.554 0.083 0.000 3.630 111 T HA 0.245 4.595 4.350 0.001 0.000 0.238 111 T C 0.272 175.027 174.700 0.091 0.000 1.195 111 T CA -0.630 61.523 62.100 0.087 0.000 1.433 111 T CB -1.092 67.814 68.868 0.064 0.000 0.940 111 T HN 0.364 nan 8.240 nan 0.000 0.641 112 C N 3.357 122.716 119.300 0.098 0.000 2.657 112 C HA 0.543 5.003 4.460 0.001 0.000 0.420 112 C C 1.651 176.694 174.990 0.089 0.000 1.323 112 C CA -0.446 58.619 59.018 0.079 0.000 1.894 112 C CB -0.383 27.404 27.740 0.079 0.000 2.681 112 C HN 0.929 nan 8.230 nan 0.000 0.613 113 S N 3.157 118.895 115.700 0.064 0.000 2.634 113 S HA 0.225 4.696 4.470 0.001 0.000 0.261 113 S C -1.868 172.749 174.600 0.030 0.000 1.271 113 S CA -0.754 57.482 58.200 0.060 0.000 0.985 113 S CB 0.138 63.362 63.200 0.040 0.000 0.968 113 S HN 0.554 nan 8.310 nan 0.000 0.568 114 P HA -0.108 nan 4.420 nan 0.000 0.214 114 P C 0.718 177.981 177.300 -0.061 0.000 1.163 114 P CA 1.409 64.519 63.100 0.017 0.000 0.889 114 P CB -0.096 31.616 31.700 0.021 0.000 0.790 115 D N -0.733 119.624 120.400 -0.071 0.000 2.144 115 D HA -0.135 4.505 4.640 0.001 0.000 0.200 115 D C 1.837 178.064 176.300 -0.123 0.000 0.978 115 D CA 1.021 54.948 54.000 -0.122 0.000 0.833 115 D CB -0.538 40.213 40.800 -0.083 0.000 0.961 115 D HN 0.345 nan 8.370 nan 0.000 0.470 116 E N 0.548 120.709 120.200 -0.066 0.000 2.153 116 E HA -0.089 4.261 4.350 0.001 0.000 0.194 116 E C 2.007 178.572 176.600 -0.058 0.000 0.988 116 E CA 0.957 57.325 56.400 -0.053 0.000 0.811 116 E CB 0.015 29.707 29.700 -0.014 0.000 0.746 116 E HN 0.208 nan 8.360 nan 0.000 0.466 117 A N 1.234 124.033 122.820 -0.036 0.000 1.898 117 A HA -0.101 4.219 4.320 0.001 0.000 0.214 117 A C 2.009 179.514 177.584 -0.132 0.000 1.183 117 A CA 0.800 52.866 52.037 0.048 0.000 0.622 117 A CB -0.203 18.944 19.000 0.246 0.000 0.824 117 A HN 0.036 nan 8.150 nan 0.000 0.444 118 R N -0.322 119.843 120.500 -0.559 0.000 2.103 118 R HA -0.170 4.170 4.340 0.001 0.000 0.242 118 R C 2.397 178.484 176.300 -0.356 0.000 1.142 118 R CA 1.433 57.004 56.100 -0.880 0.000 0.960 118 R CB -0.456 29.368 30.300 -0.793 0.000 0.858 118 R HN 0.512 nan 8.270 nan 0.000 0.439 119 A N 0.822 123.506 122.820 -0.226 0.000 1.969 119 A HA -0.113 4.207 4.320 0.001 0.000 0.218 119 A C 2.077 179.596 177.584 -0.109 0.000 1.169 119 A CA 0.904 52.856 52.037 -0.141 0.000 0.635 119 A CB -0.303 18.633 19.000 -0.107 0.000 0.810 119 A HN 0.288 nan 8.150 nan 0.000 0.445 120 L N -0.695 120.469 121.223 -0.098 0.000 2.109 120 L HA -0.032 4.308 4.340 0.001 0.000 0.207 120 L C 1.971 178.785 176.870 -0.094 0.000 1.086 120 L CA 1.348 56.122 54.840 -0.111 0.000 0.760 120 L CB -0.171 41.815 42.059 -0.121 0.000 0.910 120 L HN 0.251 nan 8.230 nan 0.000 0.437 121 I N 0.402 120.971 120.570 -0.002 0.000 2.233 121 I HA -0.143 4.028 4.170 0.001 0.000 0.243 121 I C 2.771 178.911 176.117 0.039 0.000 1.093 121 I CA 1.310 62.661 61.300 0.086 0.000 1.380 121 I CB -1.949 36.243 38.000 0.321 0.000 1.067 121 I HN 0.344 nan 8.210 nan 0.000 0.413 122 A N 1.177 123.993 122.820 -0.007 0.000 1.948 122 A HA -0.285 4.036 4.320 0.001 0.000 0.220 122 A C 2.231 179.787 177.584 -0.047 0.000 1.177 122 A CA 2.352 54.370 52.037 -0.031 0.000 0.636 122 A CB -0.720 18.241 19.000 -0.065 0.000 0.815 122 A HN 0.546 nan 8.150 nan 0.000 0.449 123 E N 0.256 120.421 120.200 -0.058 0.000 2.150 123 E HA -0.171 4.180 4.350 0.001 0.000 0.193 123 E C 1.715 178.283 176.600 -0.052 0.000 0.985 123 E CA 1.642 58.005 56.400 -0.061 0.000 0.814 123 E CB -0.145 29.511 29.700 -0.073 0.000 0.752 123 E HN 0.481 nan 8.360 nan 0.000 0.466 124 K N 0.700 121.074 120.400 -0.045 0.000 2.228 124 K HA 0.111 4.431 4.320 0.001 0.000 0.202 124 K C 1.170 177.767 176.600 -0.004 0.000 1.051 124 K CA 0.829 57.107 56.287 -0.015 0.000 0.960 124 K CB -0.589 31.920 32.500 0.014 0.000 0.743 124 K HN 0.210 nan 8.250 nan 0.000 0.458 125 G N 1.759 110.547 108.800 -0.020 0.000 2.569 125 G HA2 0.020 3.981 3.960 0.001 0.000 0.249 125 G HA3 0.020 3.981 3.960 0.001 0.000 0.249 125 G C -0.912 173.926 174.900 -0.102 0.000 1.216 125 G CA -0.270 44.791 45.100 -0.065 0.000 0.845 125 G HN 0.018 nan 8.290 nan 0.000 0.568 126 D N -0.206 120.106 120.400 -0.148 0.000 2.485 126 D HA 0.204 4.845 4.640 0.001 0.000 0.229 126 D C 1.454 177.642 176.300 -0.187 0.000 1.101 126 D CA -0.462 53.456 54.000 -0.137 0.000 0.906 126 D CB 0.568 41.295 40.800 -0.121 0.000 1.019 126 D HN 0.202 nan 8.370 nan 0.000 0.516 127 S N 1.360 116.961 115.700 -0.165 0.000 2.660 127 S HA -0.057 4.414 4.470 0.001 0.000 0.223 127 S C 1.467 175.984 174.600 -0.139 0.000 0.963 127 S CA 0.028 58.120 58.200 -0.180 0.000 0.932 127 S CB 0.037 63.153 63.200 -0.140 0.000 0.775 127 S HN 0.312 nan 8.310 nan 0.000 0.531 128 T N 1.949 116.431 114.554 -0.120 0.000 3.088 128 T HA 0.322 4.672 4.350 0.001 0.000 0.259 128 T C 0.445 175.084 174.700 -0.102 0.000 1.122 128 T CA 0.132 62.176 62.100 -0.094 0.000 1.095 128 T CB -0.370 68.453 68.868 -0.076 0.000 0.930 128 T HN 0.476 nan 8.240 nan 0.000 0.508 129 I N 1.861 122.350 120.570 -0.136 0.000 2.347 129 I HA 0.202 4.372 4.170 0.001 0.000 0.294 129 I C 1.499 177.537 176.117 -0.130 0.000 1.090 129 I CA -0.616 60.604 61.300 -0.134 0.000 1.314 129 I CB 1.044 38.944 38.000 -0.167 0.000 1.423 129 I HN 0.077 nan 8.210 nan 0.000 0.503 130 A N 4.770 127.536 122.820 -0.090 0.000 1.877 130 A HA -0.139 4.181 4.320 0.001 0.000 0.216 130 A C 0.871 178.419 177.584 -0.060 0.000 1.186 130 A CA 1.523 53.518 52.037 -0.070 0.000 0.620 130 A CB -0.068 18.902 19.000 -0.049 0.000 0.822 130 A HN 0.706 nan 8.150 nan 0.000 0.443 131 D N -1.577 118.789 120.400 -0.056 0.000 2.365 131 D HA 0.396 5.037 4.640 0.001 0.000 0.235 131 D C -3.214 173.059 176.300 -0.044 0.000 1.368 131 D CA -1.641 52.338 54.000 -0.035 0.000 1.001 131 D CB 1.145 41.931 40.800 -0.022 0.000 1.364 131 D HN -0.079 nan 8.370 nan 0.000 0.577 132 P HA 0.156 nan 4.420 nan 0.000 0.268 132 P C 0.386 177.655 177.300 -0.052 0.000 1.204 132 P CA -0.090 62.969 63.100 -0.069 0.000 0.768 132 P CB 0.922 32.579 31.700 -0.072 0.000 0.842 133 Q N 0.253 120.020 119.800 -0.054 0.000 2.378 133 Q HA 0.075 4.416 4.340 0.001 0.000 0.229 133 Q C 0.832 176.807 176.000 -0.042 0.000 0.882 133 Q CA 0.879 56.657 55.803 -0.041 0.000 0.936 133 Q CB 0.237 28.954 28.738 -0.034 0.000 1.092 133 Q HN 0.588 nan 8.270 nan 0.000 0.535 134 T N -3.456 111.069 114.554 -0.048 0.000 2.950 134 T HA 0.366 4.717 4.350 0.001 0.000 0.288 134 T C 0.689 175.370 174.700 -0.031 0.000 1.035 134 T CA -0.826 61.257 62.100 -0.029 0.000 1.028 134 T CB 1.116 69.975 68.868 -0.016 0.000 1.109 134 T HN 0.003 nan 8.240 nan 0.000 0.514 135 F N 0.796 120.655 119.950 -0.151 0.000 2.126 135 F HA -0.045 4.482 4.527 0.001 0.000 0.299 135 F C 2.420 178.100 175.800 -0.201 0.000 1.096 135 F CA 2.124 60.025 58.000 -0.165 0.000 1.255 135 F CB -0.035 38.863 39.000 -0.170 0.000 0.997 135 F HN 0.907 nan 8.300 nan 0.000 0.479 136 E N 0.188 120.443 120.200 0.091 0.000 2.047 136 E HA -0.238 4.113 4.350 0.001 0.000 0.191 136 E C 2.055 178.445 176.600 -0.350 0.000 0.987 136 E CA 1.658 57.958 56.400 -0.166 0.000 0.799 136 E CB -0.256 29.432 29.700 -0.020 0.000 0.752 136 E HN 0.586 nan 8.360 nan 0.000 0.449 137 E N 0.054 120.130 120.200 -0.206 0.000 2.110 137 E HA -0.265 4.085 4.350 0.001 0.000 0.193 137 E C 2.149 178.607 176.600 -0.237 0.000 0.988 137 E CA 1.227 57.507 56.400 -0.201 0.000 0.804 137 E CB -0.078 29.543 29.700 -0.130 0.000 0.745 137 E HN 0.219 nan 8.360 nan 0.000 0.458 138 Q N 0.994 120.649 119.800 -0.242 0.000 2.096 138 Q HA -0.165 4.175 4.340 0.001 0.000 0.204 138 Q C 1.923 177.774 176.000 -0.248 0.000 0.982 138 Q CA 1.901 57.585 55.803 -0.199 0.000 0.850 138 Q CB -0.247 28.337 28.738 -0.257 0.000 0.901 138 Q HN 0.238 nan 8.270 nan 0.000 0.422 139 A N 0.191 122.736 122.820 -0.459 0.000 1.873 139 A HA -0.091 4.229 4.320 0.001 0.000 0.215 139 A C 2.108 179.516 177.584 -0.293 0.000 1.186 139 A CA 1.325 53.100 52.037 -0.437 0.000 0.616 139 A CB -0.764 17.843 19.000 -0.655 0.000 0.823 139 A HN 0.462 nan 8.150 nan 0.000 0.442 140 L N -0.986 120.021 121.223 -0.360 0.000 2.127 140 L HA -0.195 4.145 4.340 0.001 0.000 0.211 140 L C 2.759 179.510 176.870 -0.199 0.000 1.089 140 L CA 1.712 56.420 54.840 -0.220 0.000 0.757 140 L CB -0.426 41.511 42.059 -0.204 0.000 0.899 140 L HN 0.428 nan 8.230 nan 0.000 0.434 141 R N 0.169 120.501 120.500 -0.279 0.000 2.062 141 R HA -0.100 4.240 4.340 0.001 0.000 0.229 141 R C 1.829 177.813 176.300 -0.528 0.000 1.128 141 R CA 1.827 57.650 56.100 -0.463 0.000 0.960 141 R CB -0.392 29.510 30.300 -0.664 0.000 0.855 141 R HN 0.212 nan 8.270 nan 0.000 0.432 142 F N -0.690 119.187 119.950 -0.121 0.000 2.653 142 F HA 0.238 4.765 4.527 0.000 0.000 0.288 142 F C 1.800 177.577 175.800 -0.038 0.000 1.121 142 F CA 0.265 58.216 58.000 -0.082 0.000 1.384 142 F CB 0.331 39.258 39.000 -0.121 0.000 1.115 142 F HN 0.037 nan 8.300 nan 0.000 0.599 143 I N -3.012 117.620 120.570 0.103 0.000 4.323 143 I HA 0.617 4.788 4.170 0.001 0.000 0.328 143 I C 0.778 176.982 176.117 0.145 0.000 1.310 143 I CA 0.385 61.758 61.300 0.121 0.000 1.186 143 I CB 0.283 38.343 38.000 0.100 0.000 1.130 143 I HN 0.063 nan 8.210 nan 0.000 0.411 144 G N 2.840 111.696 108.800 0.093 0.000 2.699 144 G HA2 -0.254 3.706 3.960 0.001 0.000 0.686 144 G HA3 -0.254 3.706 3.960 0.001 0.000 0.686 144 G C 0.189 175.206 174.900 0.196 0.000 1.301 144 G CA 0.116 45.288 45.100 0.120 0.000 0.816 144 G HN 0.461 nan 8.290 nan 0.000 0.595 145 K N 0.098 120.615 120.400 0.195 0.000 2.103 145 K HA -0.116 4.204 4.320 0.001 0.000 0.207 145 K C 2.136 178.910 176.600 0.290 0.000 1.048 145 K CA 2.305 58.749 56.287 0.262 0.000 0.930 145 K CB -0.140 32.474 32.500 0.190 0.000 0.716 145 K HN 0.670 nan 8.250 nan 0.000 0.444 146 E N 0.585 120.967 120.200 0.304 0.000 2.046 146 E HA -0.131 4.219 4.350 0.001 0.000 0.190 146 E C 2.130 178.832 176.600 0.170 0.000 0.982 146 E CA 1.163 57.766 56.400 0.338 0.000 0.800 146 E CB -0.054 30.002 29.700 0.594 0.000 0.756 146 E HN 0.247 nan 8.360 nan 0.000 0.449 147 L N 0.291 121.590 121.223 0.127 0.000 2.046 147 L HA -0.215 4.126 4.340 0.001 0.000 0.208 147 L C 2.594 179.590 176.870 0.210 0.000 1.077 147 L CA 1.213 56.038 54.840 -0.025 0.000 0.747 147 L CB -0.485 41.635 42.059 0.102 0.000 0.896 147 L HN 0.243 nan 8.230 nan 0.000 0.432 148 Y N 1.194 121.591 120.300 0.161 0.000 2.145 148 Y HA -0.259 4.292 4.550 0.000 0.000 0.286 148 Y C 2.379 178.394 175.900 0.192 0.000 1.145 148 Y CA 1.737 59.977 58.100 0.233 0.000 1.148 148 Y CB -0.272 38.280 38.460 0.153 0.000 0.981 148 Y HN 0.201 nan 8.280 nan 0.000 0.507 149 E N -0.239 119.895 120.200 -0.111 0.000 2.216 149 E HA -0.036 4.314 4.350 0.001 0.000 0.192 149 E C 2.280 178.743 176.600 -0.229 0.000 0.988 149 E CA 0.618 56.848 56.400 -0.282 0.000 0.834 149 E CB -0.156 29.480 29.700 -0.108 0.000 0.772 149 E HN 0.562 nan 8.360 nan 0.000 0.479 150 A N 0.516 123.177 122.820 -0.264 0.000 1.854 150 A HA -0.077 4.243 4.320 0.001 0.000 0.214 150 A C 1.678 178.851 177.584 -0.686 0.000 1.192 150 A CA 1.054 52.767 52.037 -0.540 0.000 0.611 150 A CB -0.419 18.027 19.000 -0.924 0.000 0.832 150 A HN 0.175 nan 8.150 nan 0.000 0.442 151 F N -3.223 116.552 119.950 -0.292 0.000 2.622 151 F HA 0.289 4.816 4.527 -0.000 0.000 0.288 151 F C 1.656 177.173 175.800 -0.471 0.000 1.120 151 F CA 0.319 58.033 58.000 -0.478 0.000 1.423 151 F CB 0.231 38.789 39.000 -0.736 0.000 1.127 151 F HN 0.179 nan 8.300 nan 0.000 0.588 152 F N -0.591 119.439 119.950 0.135 0.000 2.592 152 F HA 0.189 4.716 4.527 0.000 0.000 0.280 152 F C 2.151 178.032 175.800 0.136 0.000 1.083 152 F CA 0.046 58.208 58.000 0.269 0.000 1.365 152 F CB -0.173 39.131 39.000 0.507 0.000 1.100 152 F HN -0.374 nan 8.300 nan 0.000 0.633 153 K N 0.783 121.157 120.400 -0.044 0.000 1.991 153 K HA -0.121 4.199 4.320 0.001 0.000 0.212 153 K C 2.274 178.847 176.600 -0.045 0.000 1.049 153 K CA 1.788 57.945 56.287 -0.217 0.000 0.932 153 K CB -0.764 31.372 32.500 -0.606 0.000 0.717 153 K HN 0.289 nan 8.250 nan 0.000 0.441 154 G N -0.516 108.262 108.800 -0.037 0.000 2.422 154 G HA2 -0.277 3.683 3.960 0.001 0.000 0.218 154 G HA3 -0.277 3.683 3.960 0.001 0.000 0.218 154 G C 1.379 176.320 174.900 0.069 0.000 1.140 154 G CA 0.810 45.913 45.100 0.005 0.000 0.775 154 G HN 0.429 nan 8.290 nan 0.000 0.545 155 Y N 1.837 122.135 120.300 -0.003 0.000 2.163 155 Y HA -0.082 4.469 4.550 0.001 0.000 0.288 155 Y C 3.060 178.999 175.900 0.065 0.000 1.136 155 Y CA 2.085 60.205 58.100 0.033 0.000 1.147 155 Y CB -0.289 38.193 38.460 0.036 0.000 0.987 155 Y HN 0.180 nan 8.280 nan 0.000 0.509 156 T N 1.000 115.640 114.554 0.143 0.000 2.821 156 T HA -0.156 4.194 4.350 0.001 0.000 0.267 156 T C 2.018 176.728 174.700 0.016 0.000 1.046 156 T CA 1.806 63.923 62.100 0.028 0.000 1.139 156 T CB -0.403 68.308 68.868 -0.263 0.000 0.871 156 T HN 0.317 nan 8.240 nan 0.000 0.454 157 I N 0.687 121.248 120.570 -0.014 0.000 2.226 157 I HA -0.191 3.979 4.170 0.001 0.000 0.245 157 I C 2.573 178.695 176.117 0.009 0.000 1.100 157 I CA 1.351 62.655 61.300 0.006 0.000 1.374 157 I CB -0.242 37.757 38.000 -0.002 0.000 1.057 157 I HN 0.195 nan 8.210 nan 0.000 0.413 158 K N 0.342 120.717 120.400 -0.043 0.000 2.026 158 K HA -0.215 4.105 4.320 0.001 0.000 0.208 158 K C 2.155 178.691 176.600 -0.107 0.000 1.048 158 K CA 1.408 57.650 56.287 -0.074 0.000 0.929 158 K CB -0.163 32.268 32.500 -0.114 0.000 0.713 158 K HN 0.422 nan 8.250 nan 0.000 0.439 159 Q N -1.107 118.578 119.800 -0.191 0.000 2.119 159 Q HA -0.168 4.172 4.340 0.001 0.000 0.201 159 Q C 1.521 177.370 176.000 -0.251 0.000 0.972 159 Q CA 1.443 57.083 55.803 -0.272 0.000 0.847 159 Q CB 0.024 28.538 28.738 -0.374 0.000 0.903 159 Q HN 0.456 nan 8.270 nan 0.000 0.433 160 W N -0.722 120.498 121.300 -0.133 0.000 2.993 160 W HA 0.283 4.943 4.660 0.000 0.000 0.290 160 W C 1.031 177.525 176.519 -0.042 0.000 1.203 160 W CA 0.450 57.745 57.345 -0.084 0.000 1.582 160 W CB 0.517 29.910 29.460 -0.112 0.000 1.033 160 W HN 0.179 nan 8.180 nan 0.000 0.594 161 G N 1.646 110.537 108.800 0.152 0.000 2.249 161 G HA2 -0.301 3.659 3.960 0.001 0.000 0.273 161 G HA3 -0.301 3.659 3.960 0.001 0.000 0.273 161 G C -0.201 174.768 174.900 0.114 0.000 1.036 161 G CA 0.542 45.705 45.100 0.105 0.000 0.824 161 G HN 0.214 nan 8.290 nan 0.000 0.504 162 M N -1.032 118.637 119.600 0.114 0.000 2.569 162 M HA 0.341 4.821 4.480 0.001 0.000 0.279 162 M C -0.459 175.847 176.300 0.010 0.000 1.253 162 M CA -0.984 54.354 55.300 0.062 0.000 0.867 162 M CB 1.756 34.394 32.600 0.063 0.000 1.727 162 M HN 0.030 nan 8.290 nan 0.000 0.467 163 Q N 1.332 121.133 119.800 0.002 0.000 2.373 163 Q HA 0.200 4.541 4.340 0.001 0.000 0.255 163 Q C -1.909 174.069 176.000 -0.037 0.000 0.980 163 Q CA -1.351 54.452 55.803 0.000 0.000 0.882 163 Q CB 0.351 29.103 28.738 0.025 0.000 1.249 163 Q HN 0.311 nan 8.270 nan 0.000 0.438 164 P HA -0.114 nan 4.420 nan 0.000 0.226 164 P C 1.029 178.361 177.300 0.052 0.000 1.153 164 P CA 1.104 64.180 63.100 -0.040 0.000 0.777 164 P CB 0.180 31.950 31.700 0.117 0.000 0.794 165 S N -0.937 114.801 115.700 0.063 0.000 2.555 165 S HA -0.052 4.418 4.470 0.001 0.000 0.230 165 S C 1.325 175.927 174.600 0.003 0.000 0.978 165 S CA 0.684 58.908 58.200 0.039 0.000 0.934 165 S CB -0.767 62.458 63.200 0.041 0.000 0.766 165 S HN 0.197 nan 8.310 nan 0.000 0.533 166 E N 0.409 120.596 120.200 -0.021 0.000 2.526 166 E HA 0.338 4.689 4.350 0.001 0.000 0.208 166 E C -0.173 176.377 176.600 -0.084 0.000 0.997 166 E CA -0.082 56.296 56.400 -0.036 0.000 0.961 166 E CB 0.421 30.108 29.700 -0.021 0.000 1.030 166 E HN 0.526 nan 8.360 nan 0.000 0.483 167 L N 2.737 123.882 121.223 -0.131 0.000 2.331 167 L HA 0.382 4.722 4.340 0.001 0.000 0.275 167 L C -2.255 174.537 176.870 -0.130 0.000 1.022 167 L CA -2.298 52.395 54.840 -0.244 0.000 0.812 167 L CB 1.337 43.098 42.059 -0.498 0.000 1.257 167 L HN -0.212 nan 8.230 nan 0.000 0.435 168 P HA 0.017 nan 4.420 nan 0.000 0.271 168 P C 0.086 177.367 177.300 -0.031 0.000 1.218 168 P CA -0.202 62.854 63.100 -0.072 0.000 0.780 168 P CB 1.034 32.693 31.700 -0.069 0.000 0.901 169 A N 3.028 125.823 122.820 -0.042 0.000 2.032 169 A HA -0.219 4.102 4.320 0.001 0.000 0.221 169 A C 2.265 179.796 177.584 -0.088 0.000 1.165 169 A CA 2.375 54.362 52.037 -0.083 0.000 0.645 169 A CB -1.695 17.259 19.000 -0.076 0.000 0.807 169 A HN 0.674 nan 8.150 nan 0.000 0.453 170 S N 0.065 115.738 115.700 -0.046 0.000 2.419 170 S HA -0.152 4.318 4.470 0.001 0.000 0.233 170 S C 1.762 176.357 174.600 -0.008 0.000 1.016 170 S CA 1.385 59.566 58.200 -0.031 0.000 0.974 170 S CB -0.812 62.384 63.200 -0.007 0.000 0.786 170 S HN 0.491 nan 8.310 nan 0.000 0.492 171 I N 0.620 121.211 120.570 0.034 0.000 2.208 171 I HA -0.117 4.053 4.170 0.001 0.000 0.245 171 I C 2.411 178.570 176.117 0.069 0.000 1.097 171 I CA 1.125 62.499 61.300 0.124 0.000 1.363 171 I CB -0.316 37.815 38.000 0.218 0.000 1.051 171 I HN 0.312 nan 8.210 nan 0.000 0.413 172 L N 0.212 121.358 121.223 -0.129 0.000 2.416 172 L HA 0.039 4.380 4.340 0.001 0.000 0.216 172 L C 2.167 178.861 176.870 -0.294 0.000 1.098 172 L CA 1.370 55.997 54.840 -0.355 0.000 0.840 172 L CB -0.545 40.947 42.059 -0.945 0.000 0.981 172 L HN 0.008 nan 8.230 nan 0.000 0.462 173 K N -0.537 119.728 120.400 -0.225 0.000 2.160 173 K HA -0.198 4.122 4.320 0.001 0.000 0.206 173 K C 2.101 178.597 176.600 -0.174 0.000 1.047 173 K CA 1.307 57.472 56.287 -0.204 0.000 0.930 173 K CB -0.129 32.288 32.500 -0.137 0.000 0.720 173 K HN 0.290 nan 8.250 nan 0.000 0.450 174 R N 0.009 120.440 120.500 -0.115 0.000 2.193 174 R HA -0.058 4.282 4.340 0.001 0.000 0.229 174 R C 0.496 176.721 176.300 -0.125 0.000 1.110 174 R CA 0.621 56.671 56.100 -0.083 0.000 0.988 174 R CB 0.105 30.398 30.300 -0.013 0.000 0.871 174 R HN 0.048 nan 8.270 nan 0.000 0.458 175 L N 1.841 122.965 121.223 -0.165 0.000 2.679 175 L HA 0.364 4.704 4.340 0.001 0.000 0.238 175 L C -2.435 174.292 176.870 -0.237 0.000 1.330 175 L CA -2.146 52.586 54.840 -0.179 0.000 0.935 175 L CB 0.645 42.648 42.059 -0.095 0.000 1.243 175 L HN -0.124 nan 8.230 nan 0.000 0.484 176 P HA 0.043 nan 4.420 nan 0.000 0.269 176 P C 0.075 177.204 177.300 -0.286 0.000 1.217 176 P CA -0.175 62.746 63.100 -0.298 0.000 0.783 176 P CB 0.738 32.274 31.700 -0.273 0.000 0.898 177 V N 2.963 122.685 119.914 -0.320 0.000 2.740 177 V HA 0.031 4.152 4.120 0.001 0.000 0.303 177 V C 1.113 176.844 176.094 -0.606 0.000 1.054 177 V CA 0.306 62.330 62.300 -0.461 0.000 1.106 177 V CB -0.200 31.292 31.823 -0.552 0.000 0.957 177 V HN 0.427 nan 8.190 nan 0.000 0.486 178 R N 3.739 123.892 120.500 -0.578 0.000 2.295 178 R HA 0.369 4.709 4.340 0.001 0.000 0.324 178 R C -0.693 175.277 176.300 -0.550 0.000 0.968 178 R CA -0.306 55.520 56.100 -0.457 0.000 0.837 178 R CB 0.909 31.042 30.300 -0.279 0.000 1.133 178 R HN 0.625 nan 8.270 nan 0.000 0.450 179 F N 2.582 122.464 119.950 -0.112 0.000 2.798 179 F HA 0.098 4.625 4.527 0.000 0.000 0.291 179 F C 0.551 176.251 175.800 -0.166 0.000 1.174 179 F CA -0.520 57.405 58.000 -0.125 0.000 1.392 179 F CB -0.225 38.722 39.000 -0.088 0.000 0.966 179 F HN 0.527 nan 8.300 nan 0.000 0.509 180 N N -1.944 116.689 118.700 -0.111 0.000 3.167 180 N HA 0.179 4.919 4.740 0.001 0.000 0.323 180 N C -0.411 174.929 175.510 -0.284 0.000 1.478 180 N CA -0.924 52.024 53.050 -0.171 0.000 0.753 180 N CB 0.225 38.689 38.487 -0.037 0.000 1.721 180 N HN -0.008 nan 8.380 nan 0.000 0.618 181 Y N -1.415 118.903 120.300 0.030 0.000 2.493 181 Y HA 0.218 4.768 4.550 -0.000 0.000 0.275 181 Y C 0.084 175.984 175.900 0.000 0.000 1.183 181 Y CA -0.486 57.634 58.100 0.033 0.000 1.258 181 Y CB 0.170 38.661 38.460 0.052 0.000 1.108 181 Y HN 0.489 nan 8.280 nan 0.000 0.521 182 D N 1.816 122.259 120.400 0.071 0.000 2.382 182 D HA -0.053 4.588 4.640 0.001 0.000 0.259 182 D C 0.081 176.374 176.300 -0.011 0.000 1.224 182 D CA 0.325 54.338 54.000 0.022 0.000 0.894 182 D CB 0.544 41.335 40.800 -0.016 0.000 1.127 182 D HN 0.387 nan 8.370 nan 0.000 0.487 183 D N 1.712 122.108 120.400 -0.006 0.000 2.623 183 D HA -0.005 4.635 4.640 0.001 0.000 0.252 183 D C 0.083 176.370 176.300 -0.022 0.000 1.294 183 D CA -0.671 53.313 54.000 -0.026 0.000 0.824 183 D CB -0.705 40.082 40.800 -0.021 0.000 1.070 183 D HN 0.134 nan 8.370 nan 0.000 0.487 184 N N 0.712 119.400 118.700 -0.020 0.000 2.454 184 N HA -0.123 4.618 4.740 0.001 0.000 0.260 184 N C 0.347 175.839 175.510 -0.029 0.000 1.218 184 N CA -0.086 52.965 53.050 0.000 0.000 0.904 184 N CB 0.355 38.854 38.487 0.020 0.000 1.065 184 N HN 0.079 nan 8.380 nan 0.000 0.462 185 Y N 3.795 123.968 120.300 -0.212 0.000 2.242 185 Y HA 0.141 4.691 4.550 0.000 0.000 0.291 185 Y C -0.039 175.562 175.900 -0.498 0.000 1.137 185 Y CA 1.237 59.080 58.100 -0.430 0.000 1.181 185 Y CB 0.111 38.180 38.460 -0.652 0.000 0.989 185 Y HN 0.503 nan 8.280 nan 0.000 0.527 186 F N -0.154 119.853 119.950 0.095 0.000 2.443 186 F HA 0.282 4.810 4.527 0.001 0.000 0.335 186 F C 0.959 176.768 175.800 0.015 0.000 1.104 186 F CA -0.935 57.097 58.000 0.053 0.000 1.013 186 F CB 0.917 40.026 39.000 0.182 0.000 1.136 186 F HN -0.220 nan 8.300 nan 0.000 0.470 187 N N 0.338 119.063 118.700 0.042 0.000 2.398 187 N HA -0.009 4.731 4.740 0.001 0.000 0.188 187 N C -0.215 175.238 175.510 -0.094 0.000 1.122 187 N CA 0.105 53.106 53.050 -0.082 0.000 0.866 187 N CB -0.408 37.968 38.487 -0.186 0.000 0.970 187 N HN 0.564 nan 8.380 nan 0.000 0.462 188 H N 0.562 119.645 119.070 0.022 0.000 2.871 188 H HA 0.025 4.581 4.556 0.001 0.000 0.355 188 H C 1.448 176.718 175.328 -0.097 0.000 1.092 188 H CA 0.381 56.422 56.048 -0.011 0.000 1.420 188 H CB 1.367 31.160 29.762 0.052 0.000 1.400 188 H HN -0.039 nan 8.280 nan 0.000 0.604 189 K N 1.763 122.094 120.400 -0.114 0.000 2.097 189 K HA -0.038 4.282 4.320 0.001 0.000 0.206 189 K C -0.496 175.699 176.600 -0.676 0.000 1.049 189 K CA 0.993 57.010 56.287 -0.449 0.000 0.933 189 K CB 0.248 32.334 32.500 -0.689 0.000 0.717 189 K HN 0.400 nan 8.250 nan 0.000 0.442 190 F N 0.925 120.738 119.950 -0.228 0.000 2.444 190 F HA 0.395 4.923 4.527 0.001 0.000 0.342 190 F C -0.473 175.131 175.800 -0.327 0.000 1.121 190 F CA -0.852 56.768 58.000 -0.634 0.000 0.997 190 F CB 1.989 40.204 39.000 -1.309 0.000 1.130 190 F HN -0.124 nan 8.300 nan 0.000 0.454 191 Q N 1.739 121.507 119.800 -0.053 0.000 2.309 191 Q HA 0.753 5.094 4.340 0.001 0.000 0.273 191 Q C -0.517 175.745 176.000 0.438 0.000 1.040 191 Q CA -1.074 54.893 55.803 0.273 0.000 0.834 191 Q CB 3.270 32.185 28.738 0.295 0.000 1.345 191 Q HN 0.953 nan 8.270 nan 0.000 0.414 192 G N 0.770 109.940 108.800 0.616 0.000 2.340 192 G HA2 0.556 4.516 3.960 0.001 0.000 0.299 192 G HA3 0.556 4.516 3.960 0.001 0.000 0.299 192 G C -2.136 173.073 174.900 0.515 0.000 1.291 192 G CA -0.666 44.801 45.100 0.611 0.000 0.841 192 G HN 0.334 nan 8.290 nan 0.000 0.500 193 M N 1.367 121.185 119.600 0.364 0.000 2.386 193 M HA 0.567 5.047 4.480 0.001 0.000 0.293 193 M C -2.585 173.731 176.300 0.027 0.000 1.120 193 M CA -2.343 53.092 55.300 0.225 0.000 0.909 193 M CB 2.917 35.724 32.600 0.346 0.000 1.661 193 M HN 0.298 nan 8.290 nan 0.000 0.452 194 P HA 0.086 nan 4.420 nan 0.000 0.271 194 P C -0.372 176.841 177.300 -0.144 0.000 1.226 194 P CA 0.075 63.015 63.100 -0.267 0.000 0.765 194 P CB 0.789 32.225 31.700 -0.440 0.000 0.835 195 K N 2.875 123.119 120.400 -0.259 0.000 2.074 195 K HA -0.147 4.174 4.320 0.001 0.000 0.209 195 K C 0.571 177.210 176.600 0.065 0.000 1.048 195 K CA 1.715 57.852 56.287 -0.251 0.000 0.926 195 K CB -0.184 32.042 32.500 -0.457 0.000 0.713 195 K HN 0.442 nan 8.250 nan 0.000 0.444 196 C N 1.138 120.423 119.300 -0.026 0.000 2.614 196 C HA 0.437 4.898 4.460 0.001 0.000 0.299 196 C C 0.569 175.544 174.990 -0.025 0.000 1.293 196 C CA -0.304 58.719 59.018 0.010 0.000 1.713 196 C CB -1.152 26.573 27.740 -0.024 0.000 1.890 196 C HN 0.750 nan 8.230 nan 0.000 0.602 197 G N -0.114 108.655 108.800 -0.052 0.000 2.746 197 G HA2 -0.217 3.744 3.960 0.001 0.000 0.685 197 G HA3 -0.217 3.744 3.960 0.001 0.000 0.685 197 G C -0.235 174.565 174.900 -0.166 0.000 1.350 197 G CA -0.376 44.658 45.100 -0.109 0.000 0.837 197 G HN 0.289 nan 8.290 nan 0.000 0.564 198 Y N 0.288 120.610 120.300 0.036 0.000 2.263 198 Y HA -0.023 4.527 4.550 0.000 0.000 0.292 198 Y C 3.354 179.203 175.900 -0.084 0.000 1.130 198 Y CA 2.032 60.144 58.100 0.021 0.000 1.179 198 Y CB -0.500 38.005 38.460 0.075 0.000 0.998 198 Y HN 0.655 nan 8.280 nan 0.000 0.532 199 T N 0.011 114.576 114.554 0.018 0.000 2.635 199 T HA -0.250 4.100 4.350 0.001 0.000 0.267 199 T C 1.848 176.536 174.700 -0.021 0.000 1.040 199 T CA 1.713 63.801 62.100 -0.020 0.000 1.156 199 T CB -0.313 68.481 68.868 -0.122 0.000 0.863 199 T HN 0.275 nan 8.240 nan 0.000 0.430 200 Q N 0.380 120.158 119.800 -0.036 0.000 2.096 200 Q HA -0.052 4.288 4.340 0.001 0.000 0.204 200 Q C 2.265 178.250 176.000 -0.024 0.000 0.982 200 Q CA 1.238 57.023 55.803 -0.030 0.000 0.850 200 Q CB -0.619 28.095 28.738 -0.039 0.000 0.901 200 Q HN 0.560 nan 8.270 nan 0.000 0.422 201 M N -0.243 119.346 119.600 -0.019 0.000 2.117 201 M HA -0.164 4.317 4.480 0.001 0.000 0.262 201 M C 1.922 178.205 176.300 -0.028 0.000 1.065 201 M CA 1.414 56.720 55.300 0.011 0.000 1.114 201 M CB -0.035 32.611 32.600 0.077 0.000 1.361 201 M HN 0.133 nan 8.290 nan 0.000 0.408 202 I N 0.032 120.552 120.570 -0.083 0.000 2.353 202 I HA -0.290 3.881 4.170 0.001 0.000 0.248 202 I C 2.516 178.570 176.117 -0.106 0.000 1.119 202 I CA 1.028 62.226 61.300 -0.170 0.000 1.417 202 I CB -0.469 37.346 38.000 -0.309 0.000 1.078 202 I HN 0.336 nan 8.210 nan 0.000 0.421 203 K N 0.574 120.941 120.400 -0.056 0.000 2.044 203 K HA -0.279 4.041 4.320 0.001 0.000 0.210 203 K C 2.343 178.930 176.600 -0.022 0.000 1.049 203 K CA 2.151 58.422 56.287 -0.026 0.000 0.927 203 K CB -0.198 32.299 32.500 -0.006 0.000 0.713 203 K HN 0.274 nan 8.250 nan 0.000 0.443 204 S N 0.589 116.280 115.700 -0.016 0.000 2.368 204 S HA -0.107 4.364 4.470 0.001 0.000 0.224 204 S C 2.032 176.599 174.600 -0.055 0.000 1.029 204 S CA 1.069 59.293 58.200 0.040 0.000 0.988 204 S CB -0.277 63.014 63.200 0.153 0.000 0.838 204 S HN 0.361 nan 8.310 nan 0.000 0.462 205 I N 1.178 121.563 120.570 -0.309 0.000 2.286 205 I HA -0.137 4.033 4.170 0.001 0.000 0.248 205 I C 2.031 178.071 176.117 -0.128 0.000 1.115 205 I CA 1.155 62.195 61.300 -0.433 0.000 1.392 205 I CB -0.302 37.506 38.000 -0.320 0.000 1.065 205 I HN 0.312 nan 8.210 nan 0.000 0.418 206 L N 0.340 121.519 121.223 -0.073 0.000 2.552 206 L HA -0.066 4.274 4.340 0.001 0.000 0.227 206 L C 0.777 177.669 176.870 0.037 0.000 1.146 206 L CA 0.128 54.957 54.840 -0.018 0.000 0.858 206 L CB -0.594 41.451 42.059 -0.023 0.000 0.969 206 L HN 0.225 nan 8.230 nan 0.000 0.451 207 N N 0.927 119.656 118.700 0.047 0.000 2.605 207 N HA 0.032 4.772 4.740 0.001 0.000 0.258 207 N C -0.732 174.861 175.510 0.138 0.000 1.156 207 N CA 0.318 53.411 53.050 0.072 0.000 1.008 207 N CB -0.143 38.371 38.487 0.047 0.000 1.354 207 N HN 0.137 nan 8.380 nan 0.000 0.509 208 H N 0.669 119.752 119.070 0.022 0.000 3.016 208 H HA 0.116 4.673 4.556 0.001 0.000 0.362 208 H C 0.110 175.453 175.328 0.026 0.000 1.233 208 H CA -0.402 55.662 56.048 0.026 0.000 1.124 208 H CB 1.676 31.459 29.762 0.034 0.000 1.850 208 H HN 0.512 nan 8.280 nan 0.000 0.549 209 E N 1.561 121.725 120.200 -0.060 0.000 2.152 209 E HA -0.115 4.235 4.350 0.001 0.000 0.192 209 E C 0.015 176.734 176.600 0.199 0.000 0.983 209 E CA 0.622 57.035 56.400 0.022 0.000 0.818 209 E CB 0.227 29.852 29.700 -0.126 0.000 0.758 209 E HN 0.396 nan 8.360 nan 0.000 0.467 210 N N 0.434 119.425 118.700 0.485 0.000 2.434 210 N HA 0.119 4.859 4.740 0.001 0.000 0.196 210 N C -0.477 175.132 175.510 0.166 0.000 1.183 210 N CA 0.477 53.686 53.050 0.265 0.000 0.849 210 N CB 0.379 38.986 38.487 0.201 0.000 0.992 210 N HN 0.226 nan 8.380 nan 0.000 0.460 211 I N 0.553 121.224 120.570 0.169 0.000 2.447 211 I HA 0.211 4.381 4.170 0.001 0.000 0.287 211 I C -0.220 175.968 176.117 0.119 0.000 1.023 211 I CA -0.937 60.436 61.300 0.122 0.000 1.083 211 I CB 1.823 39.880 38.000 0.094 0.000 1.245 211 I HN -0.300 nan 8.210 nan 0.000 0.434 212 K N 5.603 126.090 120.400 0.145 0.000 2.221 212 K HA 0.666 4.987 4.320 0.001 0.000 0.258 212 K C -1.517 175.203 176.600 0.201 0.000 0.944 212 K CA -0.473 55.905 56.287 0.153 0.000 0.823 212 K CB 1.830 34.404 32.500 0.124 0.000 1.113 212 K HN 0.322 nan 8.250 nan 0.000 0.431 213 V N 4.644 124.638 119.914 0.132 0.000 2.376 213 V HA 0.344 4.464 4.120 0.001 0.000 0.287 213 V C -1.117 175.025 176.094 0.079 0.000 1.015 213 V CA -0.845 61.503 62.300 0.080 0.000 0.834 213 V CB 1.553 33.397 31.823 0.034 0.000 1.001 213 V HN 0.801 nan 8.190 nan 0.000 0.428 214 D N 5.332 125.777 120.400 0.074 0.000 2.303 214 D HA 0.538 5.178 4.640 0.001 0.000 0.236 214 D C -0.240 176.054 176.300 -0.010 0.000 1.068 214 D CA -0.181 53.856 54.000 0.062 0.000 0.830 214 D CB 2.566 43.453 40.800 0.145 0.000 1.109 214 D HN 0.300 nan 8.370 nan 0.000 0.496 215 L N 1.279 122.493 121.223 -0.015 0.000 2.448 215 L HA 0.251 4.591 4.340 0.001 0.000 0.258 215 L C 1.001 177.842 176.870 -0.047 0.000 1.104 215 L CA -0.688 54.122 54.840 -0.050 0.000 0.800 215 L CB 0.412 42.440 42.059 -0.051 0.000 1.241 215 L HN 0.398 nan 8.230 nan 0.000 0.472 216 Q N -0.108 119.646 119.800 -0.076 0.000 2.453 216 Q HA -0.246 4.095 4.340 0.001 0.000 0.294 216 Q C -0.236 175.739 176.000 -0.043 0.000 1.295 216 Q CA 0.630 56.394 55.803 -0.065 0.000 0.853 216 Q CB -1.283 27.427 28.738 -0.048 0.000 1.193 216 Q HN 0.469 nan 8.270 nan 0.000 0.461 217 R N 0.751 121.223 120.500 -0.046 0.000 2.507 217 R HA 0.300 4.640 4.340 0.001 0.000 0.298 217 R C -1.063 175.226 176.300 -0.018 0.000 1.087 217 R CA -0.399 55.687 56.100 -0.024 0.000 0.917 217 R CB 1.248 31.542 30.300 -0.010 0.000 1.173 217 R HN 0.232 nan 8.270 nan 0.000 0.472 218 E N 4.271 124.468 120.200 -0.004 0.000 2.354 218 E HA 0.034 4.384 4.350 0.001 0.000 0.269 218 E C -0.816 175.830 176.600 0.077 0.000 1.036 218 E CA -0.545 55.871 56.400 0.027 0.000 0.876 218 E CB 0.592 30.299 29.700 0.012 0.000 1.009 218 E HN 0.460 nan 8.360 nan 0.000 0.416 219 F N 4.509 124.445 119.950 -0.024 0.000 2.595 219 F HA 0.193 4.720 4.527 0.001 0.000 0.359 219 F C -0.484 175.317 175.800 0.001 0.000 1.147 219 F CA 0.395 58.403 58.000 0.013 0.000 1.341 219 F CB 0.373 39.443 39.000 0.117 0.000 1.104 219 F HN 0.333 nan 8.300 nan 0.000 0.603 220 I N 6.574 126.538 120.570 -1.010 0.000 2.468 220 I HA 0.107 4.277 4.170 0.001 0.000 0.285 220 I C 0.615 176.016 176.117 -1.193 0.000 1.039 220 I CA -0.770 60.053 61.300 -0.796 0.000 1.074 220 I CB 1.998 39.768 38.000 -0.383 0.000 1.228 220 I HN 0.611 nan 8.210 nan 0.000 0.436 221 V N 1.109 120.506 119.914 -0.861 0.000 2.660 221 V HA -0.229 3.892 4.120 0.001 0.000 0.257 221 V C 1.455 177.341 176.094 -0.347 0.000 1.088 221 V CA 1.720 63.684 62.300 -0.560 0.000 1.106 221 V CB -0.762 30.858 31.823 -0.338 0.000 0.686 221 V HN 0.755 nan 8.190 nan 0.000 0.481 222 D N 0.513 120.725 120.400 -0.313 0.000 2.219 222 D HA -0.096 4.544 4.640 0.001 0.000 0.205 222 D C 2.258 178.427 176.300 -0.220 0.000 0.970 222 D CA 1.143 55.019 54.000 -0.207 0.000 0.851 222 D CB -0.173 40.541 40.800 -0.143 0.000 0.943 222 D HN 0.624 nan 8.370 nan 0.000 0.488 223 E N 0.127 120.209 120.200 -0.196 0.000 2.268 223 E HA -0.122 4.229 4.350 0.001 0.000 0.195 223 E C 1.984 178.601 176.600 0.029 0.000 0.995 223 E CA 0.358 56.746 56.400 -0.019 0.000 0.836 223 E CB 0.066 29.845 29.700 0.131 0.000 0.763 223 E HN 0.346 nan 8.360 nan 0.000 0.491 224 R N 0.493 120.997 120.500 0.007 0.000 2.105 224 R HA -0.133 4.207 4.340 0.001 0.000 0.239 224 R C 2.514 178.854 176.300 0.067 0.000 1.135 224 R CA 1.802 57.971 56.100 0.114 0.000 0.967 224 R CB -1.156 29.192 30.300 0.078 0.000 0.861 224 R HN 0.273 nan 8.270 nan 0.000 0.442 225 T N -1.652 112.820 114.554 -0.136 0.000 2.962 225 T HA -0.129 4.221 4.350 0.001 0.000 0.270 225 T C 1.209 175.831 174.700 -0.130 0.000 1.088 225 T CA 1.223 63.226 62.100 -0.162 0.000 1.127 225 T CB -0.439 68.281 68.868 -0.246 0.000 0.883 225 T HN 0.517 nan 8.240 nan 0.000 0.493 226 H N -0.011 119.048 119.070 -0.018 0.000 2.566 226 H HA 0.355 4.911 4.556 0.001 0.000 0.280 226 H C -0.688 174.346 175.328 -0.490 0.000 1.042 226 H CA -0.311 55.587 56.048 -0.249 0.000 1.168 226 H CB -0.252 29.300 29.762 -0.350 0.000 1.340 226 H HN 0.427 nan 8.280 nan 0.000 0.597 227 Y N -1.075 119.284 120.300 0.099 0.000 2.562 227 Y HA 0.115 4.666 4.550 0.001 0.000 0.345 227 Y C 0.468 176.402 175.900 0.056 0.000 1.045 227 Y CA -1.295 56.857 58.100 0.087 0.000 1.028 227 Y CB 1.548 40.055 38.460 0.079 0.000 1.297 227 Y HN -0.027 nan 8.280 nan 0.000 0.463 228 D N -0.169 120.377 120.400 0.244 0.000 2.183 228 D HA -0.087 4.553 4.640 0.001 0.000 0.203 228 D C -0.109 176.297 176.300 0.178 0.000 0.969 228 D CA 1.730 55.843 54.000 0.189 0.000 0.842 228 D CB 0.371 41.296 40.800 0.209 0.000 0.957 228 D HN 0.543 nan 8.370 nan 0.000 0.484 229 H N -1.215 117.847 119.070 -0.013 0.000 3.038 229 H HA 0.341 4.897 4.556 0.001 0.000 0.362 229 H C -1.615 173.480 175.328 -0.388 0.000 1.167 229 H CA -0.573 55.312 56.048 -0.272 0.000 1.197 229 H CB 1.788 31.250 29.762 -0.499 0.000 1.840 229 H HN -0.347 nan 8.280 nan 0.000 0.540 230 V N 4.951 124.403 119.914 -0.771 0.000 2.417 230 V HA 0.340 4.460 4.120 0.001 0.000 0.291 230 V C -0.761 174.879 176.094 -0.756 0.000 1.024 230 V CA -0.504 61.440 62.300 -0.594 0.000 0.861 230 V CB 0.990 32.541 31.823 -0.454 0.000 0.985 230 V HN 0.559 nan 8.190 nan 0.000 0.436 231 F N 4.363 124.131 119.950 -0.303 0.000 2.411 231 F HA 0.483 5.010 4.527 0.001 0.000 0.352 231 F C -0.401 175.213 175.800 -0.310 0.000 1.123 231 F CA -0.478 57.350 58.000 -0.287 0.000 1.044 231 F CB 1.189 40.058 39.000 -0.218 0.000 1.135 231 F HN 0.464 nan 8.300 nan 0.000 0.461 232 Y N 2.507 122.573 120.300 -0.389 0.000 2.328 232 Y HA 0.321 4.871 4.550 0.001 0.000 0.333 232 Y C 0.600 176.386 175.900 -0.190 0.000 0.958 232 Y CA -0.558 57.285 58.100 -0.429 0.000 1.167 232 Y CB 1.498 39.490 38.460 -0.780 0.000 1.151 232 Y HN 0.598 nan 8.280 nan 0.000 0.470 233 S N 2.252 117.720 115.700 -0.387 0.000 2.593 233 S HA 0.387 4.858 4.470 0.001 0.000 0.236 233 S C 0.669 175.074 174.600 -0.325 0.000 0.991 233 S CA -0.064 58.000 58.200 -0.227 0.000 0.963 233 S CB 0.011 63.110 63.200 -0.168 0.000 0.865 233 S HN 0.773 nan 8.310 nan 0.000 0.488 234 G N 2.060 110.439 108.800 -0.701 0.000 2.588 234 G HA2 0.562 4.523 3.960 0.001 0.000 0.281 234 G HA3 0.562 4.523 3.960 0.001 0.000 0.281 234 G C -3.101 171.770 174.900 -0.048 0.000 1.236 234 G CA -1.949 42.860 45.100 -0.486 0.000 0.969 234 G HN 0.219 nan 8.290 nan 0.000 0.504 235 P HA 0.072 nan 4.420 nan 0.000 0.267 235 P C 0.904 178.265 177.300 0.101 0.000 1.205 235 P CA -0.544 62.601 63.100 0.074 0.000 0.765 235 P CB 1.160 32.876 31.700 0.026 0.000 0.828 236 L N 3.951 125.183 121.223 0.014 0.000 2.079 236 L HA -0.204 4.136 4.340 0.001 0.000 0.210 236 L C 1.634 178.301 176.870 -0.338 0.000 1.081 236 L CA 2.214 56.944 54.840 -0.184 0.000 0.752 236 L CB -0.975 40.972 42.059 -0.186 0.000 0.896 236 L HN 0.354 nan 8.230 nan 0.000 0.433 237 D N -0.548 119.574 120.400 -0.464 0.000 2.123 237 D HA -0.144 4.496 4.640 0.001 0.000 0.200 237 D C 2.040 177.908 176.300 -0.720 0.000 0.976 237 D CA 1.263 54.741 54.000 -0.869 0.000 0.831 237 D CB -0.796 39.672 40.800 -0.554 0.000 0.974 237 D HN 0.368 nan 8.370 nan 0.000 0.469 238 A N 0.597 122.968 122.820 -0.748 0.000 1.892 238 A HA -0.168 4.152 4.320 0.001 0.000 0.218 238 A C 2.162 179.479 177.584 -0.445 0.000 1.188 238 A CA 1.639 53.112 52.037 -0.940 0.000 0.631 238 A CB -1.461 17.291 19.000 -0.413 0.000 0.822 238 A HN 0.292 nan 8.150 nan 0.000 0.447 239 F N -0.854 118.835 119.950 -0.434 0.000 2.202 239 F HA -0.182 4.346 4.527 0.001 0.000 0.301 239 F C 1.434 176.865 175.800 -0.615 0.000 1.082 239 F CA 1.439 59.109 58.000 -0.549 0.000 1.313 239 F CB -0.184 38.292 39.000 -0.874 0.000 1.024 239 F HN 0.315 nan 8.300 nan 0.000 0.495 240 Y N 0.232 120.444 120.300 -0.147 0.000 2.537 240 Y HA 0.296 4.846 4.550 0.001 0.000 0.303 240 Y C 1.587 177.371 175.900 -0.193 0.000 1.176 240 Y CA 0.057 58.076 58.100 -0.135 0.000 1.273 240 Y CB -0.023 38.496 38.460 0.099 0.000 1.110 240 Y HN 0.180 nan 8.280 nan 0.000 0.518 241 G N -0.559 108.106 108.800 -0.226 0.000 2.168 241 G HA2 -0.411 3.549 3.960 0.001 0.000 0.257 241 G HA3 -0.411 3.549 3.960 0.001 0.000 0.257 241 G C 0.061 174.968 174.900 0.013 0.000 0.997 241 G CA 0.394 45.405 45.100 -0.149 0.000 0.708 241 G HN 0.576 nan 8.290 nan 0.000 0.520 242 Y N -1.861 118.477 120.300 0.062 0.000 3.721 242 Y HA -0.362 4.188 4.550 0.001 0.000 0.218 242 Y C 2.143 178.127 175.900 0.139 0.000 1.188 242 Y CA 1.954 60.127 58.100 0.122 0.000 1.607 242 Y CB -2.352 36.148 38.460 0.067 0.000 1.496 242 Y HN 0.806 nan 8.280 nan 0.000 0.626 243 Q N -1.159 118.720 119.800 0.132 0.000 2.234 243 Q HA -0.191 4.149 4.340 0.001 0.000 0.206 243 Q C 0.995 176.926 176.000 -0.115 0.000 0.980 243 Q CA 2.186 57.929 55.803 -0.100 0.000 0.869 243 Q CB -0.526 28.011 28.738 -0.336 0.000 0.912 243 Q HN 0.798 nan 8.270 nan 0.000 0.436 244 Y N 0.566 120.945 120.300 0.131 0.000 2.485 244 Y HA 0.440 4.991 4.550 0.001 0.000 0.260 244 Y C 0.957 176.909 175.900 0.087 0.000 1.173 244 Y CA -0.287 57.793 58.100 -0.034 0.000 1.252 244 Y CB 1.100 39.335 38.460 -0.375 0.000 1.123 244 Y HN 0.305 nan 8.280 nan 0.000 0.524 245 G N 1.063 110.060 108.800 0.328 0.000 2.497 245 G HA2 -0.101 3.860 3.960 0.001 0.000 0.686 245 G HA3 -0.101 3.860 3.960 0.001 0.000 0.686 245 G C -1.226 173.887 174.900 0.355 0.000 1.288 245 G CA -1.324 43.937 45.100 0.269 0.000 0.899 245 G HN 0.165 nan 8.290 nan 0.000 0.608 246 R N -0.232 120.388 120.500 0.200 0.000 2.254 246 R HA 0.496 4.836 4.340 0.001 0.000 0.318 246 R C 0.778 177.176 176.300 0.163 0.000 1.031 246 R CA -0.687 55.516 56.100 0.172 0.000 0.905 246 R CB 0.869 31.159 30.300 -0.016 0.000 1.050 246 R HN 0.487 nan 8.270 nan 0.000 0.456 247 L N 2.181 123.485 121.223 0.136 0.000 2.578 247 L HA 0.016 4.356 4.340 0.001 0.000 0.279 247 L C 1.210 178.180 176.870 0.168 0.000 1.227 247 L CA 0.184 54.998 54.840 -0.044 0.000 0.900 247 L CB 0.111 41.924 42.059 -0.411 0.000 1.144 247 L HN 0.737 nan 8.230 nan 0.000 0.496 248 G N 2.768 111.654 108.800 0.144 0.000 2.370 248 G HA2 0.374 4.335 3.960 0.001 0.000 0.272 248 G HA3 0.374 4.335 3.960 0.001 0.000 0.272 248 G C -1.161 173.871 174.900 0.220 0.000 1.208 248 G CA -0.094 45.134 45.100 0.213 0.000 0.856 248 G HN 0.388 nan 8.290 nan 0.000 0.500 249 Y N 0.312 120.726 120.300 0.189 0.000 2.605 249 Y HA 0.520 5.070 4.550 0.001 0.000 0.343 249 Y C 0.739 176.710 175.900 0.118 0.000 1.036 249 Y CA -0.988 57.218 58.100 0.177 0.000 1.065 249 Y CB 1.871 40.421 38.460 0.151 0.000 1.288 249 Y HN 0.339 nan 8.280 nan 0.000 0.481 250 R N 0.645 121.307 120.500 0.271 0.000 2.457 250 R HA 0.418 4.758 4.340 0.001 0.000 0.284 250 R C -0.393 176.093 176.300 0.310 0.000 1.024 250 R CA -0.369 55.862 56.100 0.218 0.000 1.025 250 R CB 1.728 32.098 30.300 0.117 0.000 1.063 250 R HN 0.656 nan 8.270 nan 0.000 0.493 251 T N 1.425 116.122 114.554 0.239 0.000 2.938 251 T HA 0.660 5.010 4.350 0.001 0.000 0.285 251 T C -0.692 174.090 174.700 0.137 0.000 1.028 251 T CA -0.634 61.653 62.100 0.311 0.000 1.005 251 T CB 0.885 69.882 68.868 0.214 0.000 1.157 251 T HN 0.286 nan 8.240 nan 0.000 0.550 252 L N 2.312 123.519 121.223 -0.026 0.000 2.386 252 L HA 0.534 4.874 4.340 0.001 0.000 0.271 252 L C -0.904 175.683 176.870 -0.471 0.000 0.993 252 L CA -1.069 53.509 54.840 -0.436 0.000 0.819 252 L CB 2.144 43.561 42.059 -1.069 0.000 1.294 252 L HN 0.581 nan 8.230 nan 0.000 0.414 253 D N 2.574 122.792 120.400 -0.303 0.000 2.193 253 D HA 0.386 5.027 4.640 0.001 0.000 0.244 253 D C -0.896 175.324 176.300 -0.133 0.000 1.064 253 D CA 0.050 53.954 54.000 -0.160 0.000 0.845 253 D CB 1.706 42.504 40.800 -0.003 0.000 1.148 253 D HN 0.138 nan 8.370 nan 0.000 0.464 254 F N 1.479 121.538 119.950 0.181 0.000 2.332 254 F HA 0.222 4.750 4.527 0.000 0.000 0.368 254 F C 1.060 177.063 175.800 0.337 0.000 1.110 254 F CA -0.922 57.207 58.000 0.215 0.000 1.087 254 F CB 1.332 40.313 39.000 -0.031 0.000 1.235 254 F HN -0.091 nan 8.300 nan 0.000 0.470 255 K N 5.315 126.052 120.400 0.561 0.000 2.263 255 K HA 0.178 4.498 4.320 0.001 0.000 0.282 255 K C -0.172 176.645 176.600 0.362 0.000 1.089 255 K CA -0.578 55.961 56.287 0.421 0.000 0.907 255 K CB 0.578 33.312 32.500 0.392 0.000 1.148 255 K HN 0.511 nan 8.250 nan 0.000 0.470 256 K N 5.061 125.596 120.400 0.225 0.000 2.368 256 K HA 0.122 4.442 4.320 0.001 0.000 0.282 256 K C -0.851 175.725 176.600 -0.039 0.000 1.035 256 K CA -0.151 56.015 56.287 -0.202 0.000 0.973 256 K CB 0.308 32.745 32.500 -0.104 0.000 0.957 256 K HN 0.499 nan 8.250 nan 0.000 0.474 257 F N 2.031 121.756 119.950 -0.375 0.000 2.626 257 F HA 0.598 5.125 4.527 0.000 0.000 0.311 257 F C -1.067 174.573 175.800 -0.267 0.000 1.088 257 F CA -1.294 56.547 58.000 -0.265 0.000 0.949 257 F CB 0.919 39.776 39.000 -0.239 0.000 1.322 257 F HN 0.178 nan 8.300 nan 0.000 0.461 258 I N 2.320 122.899 120.570 0.016 0.000 2.474 258 I HA 0.405 4.576 4.170 0.001 0.000 0.294 258 I C -1.590 174.619 176.117 0.154 0.000 1.005 258 I CA -1.012 60.268 61.300 -0.032 0.000 1.113 258 I CB 2.181 40.150 38.000 -0.051 0.000 1.289 258 I HN 0.726 nan 8.210 nan 0.000 0.436 259 Y N 4.728 125.029 120.300 0.002 0.000 2.462 259 Y HA 0.376 4.927 4.550 0.001 0.000 0.346 259 Y C -0.752 175.190 175.900 0.070 0.000 0.976 259 Y CA -0.799 57.363 58.100 0.103 0.000 1.044 259 Y CB 1.719 40.314 38.460 0.226 0.000 1.230 259 Y HN 0.392 nan 8.280 nan 0.000 0.455 260 Q N 4.538 124.048 119.800 -0.483 0.000 2.406 260 Q HA 0.530 4.871 4.340 0.001 0.000 0.242 260 Q C 0.240 176.061 176.000 -0.299 0.000 1.036 260 Q CA 0.457 56.084 55.803 -0.292 0.000 0.904 260 Q CB 0.784 29.384 28.738 -0.231 0.000 1.244 260 Q HN 1.026 nan 8.270 nan 0.000 0.478 261 G N 2.871 111.678 108.800 0.011 0.000 2.297 261 G HA2 -0.133 3.828 3.960 0.001 0.000 0.209 261 G HA3 -0.133 3.828 3.960 0.001 0.000 0.209 261 G C -1.562 173.562 174.900 0.373 0.000 1.267 261 G CA -0.931 44.273 45.100 0.174 0.000 1.127 261 G HN 0.443 nan 8.290 nan 0.000 0.498 262 D N 0.136 120.775 120.400 0.398 0.000 2.427 262 D HA 0.472 5.112 4.640 0.001 0.000 0.226 262 D C 0.501 176.950 176.300 0.247 0.000 1.076 262 D CA -0.412 53.791 54.000 0.339 0.000 0.849 262 D CB 1.290 42.254 40.800 0.273 0.000 1.052 262 D HN 0.424 nan 8.370 nan 0.000 0.515 263 Y N 2.853 123.176 120.300 0.038 0.000 2.200 263 Y HA -0.212 4.338 4.550 0.001 0.000 0.290 263 Y C 1.907 177.713 175.900 -0.156 0.000 1.137 263 Y CA 1.953 59.847 58.100 -0.344 0.000 1.163 263 Y CB 0.528 38.850 38.460 -0.229 0.000 0.988 263 Y HN 0.443 nan 8.280 nan 0.000 0.518 264 Q N -3.027 116.751 119.800 -0.037 0.000 2.171 264 Q HA 0.319 4.659 4.340 0.001 0.000 0.250 264 Q C 1.301 177.197 176.000 -0.173 0.000 0.791 264 Q CA 0.521 56.239 55.803 -0.141 0.000 0.950 264 Q CB 0.859 29.592 28.738 -0.008 0.000 1.151 264 Q HN 0.282 nan 8.270 nan 0.000 0.480 265 G N 1.245 109.924 108.800 -0.201 0.000 2.141 265 G HA2 -0.288 3.672 3.960 0.001 0.000 0.242 265 G HA3 -0.288 3.672 3.960 0.001 0.000 0.242 265 G C 0.083 174.430 174.900 -0.921 0.000 0.982 265 G CA 0.048 44.924 45.100 -0.374 0.000 0.662 265 G HN 0.961 nan 8.290 nan 0.000 0.527 266 C N -3.538 115.113 119.300 -1.081 0.000 3.307 266 C HA 0.875 5.336 4.460 0.001 0.000 0.333 266 C C 1.665 176.305 174.990 -0.583 0.000 1.291 266 C CA -0.129 58.326 59.018 -0.938 0.000 1.273 266 C CB 1.215 28.705 27.740 -0.417 0.000 1.580 266 C HN 1.651 nan 8.230 nan 0.000 0.481 267 A N 0.779 123.373 122.820 -0.376 0.000 1.902 267 A HA 0.301 4.622 4.320 0.001 0.000 0.217 267 A C 0.775 178.214 177.584 -0.240 0.000 1.181 267 A CA 1.990 53.751 52.037 -0.460 0.000 0.623 267 A CB -0.436 18.085 19.000 -0.799 0.000 0.818 267 A HN 1.442 nan 8.150 nan 0.000 0.443 268 V N -0.056 119.800 119.914 -0.097 0.000 2.443 268 V HA 0.468 4.589 4.120 0.001 0.000 0.293 268 V C -0.743 175.349 176.094 -0.002 0.000 1.021 268 V CA -0.228 62.087 62.300 0.025 0.000 0.848 268 V CB 1.274 33.132 31.823 0.058 0.000 0.998 268 V HN 0.526 nan 8.190 nan 0.000 0.424 269 M N 5.564 125.209 119.600 0.075 0.000 2.114 269 M HA 0.593 5.073 4.480 0.001 0.000 0.332 269 M C -0.567 175.797 176.300 0.107 0.000 1.014 269 M CA -0.154 55.169 55.300 0.037 0.000 0.956 269 M CB 1.018 33.661 32.600 0.070 0.000 1.551 269 M HN 0.529 nan 8.290 nan 0.000 0.427 270 N N 3.590 122.274 118.700 -0.026 0.000 2.530 270 N HA 0.254 4.995 4.740 0.001 0.000 0.277 270 N C -1.699 173.748 175.510 -0.104 0.000 1.168 270 N CA 0.163 53.239 53.050 0.043 0.000 0.979 270 N CB 0.431 38.811 38.487 -0.178 0.000 1.141 270 N HN 0.565 nan 8.380 nan 0.000 0.459 271 Y N 0.276 120.677 120.300 0.168 0.000 2.587 271 Y HA 0.229 4.779 4.550 0.001 0.000 0.328 271 Y C 0.743 176.718 175.900 0.125 0.000 0.980 271 Y CA -0.764 57.406 58.100 0.116 0.000 1.272 271 Y CB 0.720 39.227 38.460 0.080 0.000 1.094 271 Y HN 0.595 nan 8.280 nan 0.000 0.503 272 C N 0.074 119.431 119.300 0.095 0.000 2.448 272 C HA -0.045 4.416 4.460 0.001 0.000 0.280 272 C C 1.540 176.572 174.990 0.071 0.000 1.398 272 C CA 0.256 59.318 59.018 0.072 0.000 1.774 272 C CB -0.569 27.106 27.740 -0.108 0.000 1.888 272 C HN 0.763 nan 8.230 nan 0.000 0.519 273 S N 0.442 116.172 115.700 0.050 0.000 2.549 273 S HA 0.131 4.602 4.470 0.001 0.000 0.279 273 S C 0.949 175.556 174.600 0.011 0.000 1.321 273 S CA -0.136 58.071 58.200 0.011 0.000 1.054 273 S CB 0.996 64.202 63.200 0.009 0.000 0.899 273 S HN 0.288 nan 8.310 nan 0.000 0.497 274 V N 3.842 123.752 119.914 -0.006 0.000 3.078 274 V HA -0.062 4.059 4.120 0.001 0.000 0.265 274 V C 1.467 177.546 176.094 -0.025 0.000 1.122 274 V CA 2.315 64.607 62.300 -0.012 0.000 1.141 274 V CB -0.452 31.363 31.823 -0.014 0.000 0.735 274 V HN 0.981 nan 8.190 nan 0.000 0.498 275 D N -1.130 119.252 120.400 -0.030 0.000 2.349 275 D HA 0.069 4.710 4.640 0.001 0.000 0.214 275 D C 0.221 176.478 176.300 -0.070 0.000 1.063 275 D CA 0.223 54.203 54.000 -0.034 0.000 0.847 275 D CB 0.414 41.202 40.800 -0.021 0.000 0.933 275 D HN 0.311 nan 8.370 nan 0.000 0.513 276 V N 2.162 122.006 119.914 -0.116 0.000 2.398 276 V HA 0.299 4.419 4.120 0.001 0.000 0.286 276 V C -1.335 174.548 176.094 -0.352 0.000 1.026 276 V CA -1.217 60.907 62.300 -0.293 0.000 0.868 276 V CB 1.944 33.562 31.823 -0.341 0.000 0.982 276 V HN 0.048 nan 8.190 nan 0.000 0.443 277 P HA -0.001 nan 4.420 nan 0.000 0.226 277 P C -0.000 177.236 177.300 -0.106 0.000 1.161 277 P CA 0.589 63.638 63.100 -0.085 0.000 0.804 277 P CB 0.146 31.934 31.700 0.147 0.000 0.829 278 Y N -0.740 119.394 120.300 -0.277 0.000 2.307 278 Y HA 0.424 4.974 4.550 0.000 0.000 0.324 278 Y C 1.884 177.664 175.900 -0.200 0.000 1.238 278 Y CA -0.543 57.197 58.100 -0.600 0.000 1.280 278 Y CB -0.790 37.075 38.460 -0.992 0.000 1.248 278 Y HN -0.264 nan 8.280 nan 0.000 0.508 279 T N -0.767 113.801 114.554 0.023 0.000 2.857 279 T HA 0.086 4.437 4.350 0.001 0.000 0.266 279 T C 0.342 175.285 174.700 0.407 0.000 1.048 279 T CA 0.914 63.089 62.100 0.125 0.000 1.139 279 T CB -0.241 68.608 68.868 -0.033 0.000 0.874 279 T HN 0.883 nan 8.240 nan 0.000 0.455 280 R N -0.531 120.209 120.500 0.401 0.000 2.712 280 R HA 0.649 4.990 4.340 0.001 0.000 0.272 280 R C -2.002 174.515 176.300 0.362 0.000 1.032 280 R CA -1.082 55.317 56.100 0.498 0.000 0.874 280 R CB 0.764 31.300 30.300 0.392 0.000 1.256 280 R HN 0.173 nan 8.270 nan 0.000 0.468 281 I N 1.690 122.495 120.570 0.392 0.000 2.404 281 I HA 0.358 4.529 4.170 0.001 0.000 0.293 281 I C -0.170 176.103 176.117 0.261 0.000 0.992 281 I CA -0.879 60.581 61.300 0.266 0.000 1.149 281 I CB 2.360 40.542 38.000 0.304 0.000 1.315 281 I HN 0.798 nan 8.210 nan 0.000 0.446 282 T N 1.476 116.185 114.554 0.259 0.000 2.855 282 T HA 0.487 4.837 4.350 0.001 0.000 0.281 282 T C -0.584 174.254 174.700 0.230 0.000 1.007 282 T CA -0.781 61.475 62.100 0.260 0.000 1.009 282 T CB 2.167 71.249 68.868 0.356 0.000 0.983 282 T HN 0.640 nan 8.240 nan 0.000 0.455 283 E N 0.803 121.072 120.200 0.116 0.000 2.331 283 E HA 0.211 4.561 4.350 0.001 0.000 0.243 283 E C 0.375 177.032 176.600 0.095 0.000 0.925 283 E CA -0.689 55.792 56.400 0.135 0.000 0.760 283 E CB 0.522 30.334 29.700 0.187 0.000 1.254 283 E HN 0.834 nan 8.360 nan 0.000 0.419 284 H N 3.696 122.800 119.070 0.056 0.000 2.495 284 H HA -0.084 4.472 4.556 0.001 0.000 0.287 284 H C 1.763 177.126 175.328 0.059 0.000 1.033 284 H CA 1.280 57.452 56.048 0.206 0.000 1.307 284 H CB 0.562 30.495 29.762 0.286 0.000 1.401 284 H HN 0.470 nan 8.280 nan 0.000 0.555 285 K N 0.606 121.019 120.400 0.022 0.000 2.209 285 K HA -0.163 4.157 4.320 0.001 0.000 0.204 285 K C 1.147 177.587 176.600 -0.267 0.000 1.048 285 K CA 1.325 57.527 56.287 -0.142 0.000 0.940 285 K CB -0.394 31.995 32.500 -0.185 0.000 0.729 285 K HN 0.270 nan 8.250 nan 0.000 0.451 286 Y N 0.355 120.543 120.300 -0.188 0.000 2.509 286 Y HA 0.007 4.558 4.550 0.001 0.000 0.293 286 Y C 1.319 177.096 175.900 -0.205 0.000 1.133 286 Y CA 0.717 58.694 58.100 -0.204 0.000 1.283 286 Y CB -0.153 38.167 38.460 -0.233 0.000 1.001 286 Y HN -0.016 nan 8.280 nan 0.000 0.555 287 F N -1.562 118.427 119.950 0.066 0.000 2.661 287 F HA -0.023 4.504 4.527 0.001 0.000 0.298 287 F C 0.859 176.478 175.800 -0.302 0.000 1.137 287 F CA 0.388 58.289 58.000 -0.165 0.000 1.454 287 F CB 0.109 39.044 39.000 -0.108 0.000 1.103 287 F HN -0.266 nan 8.300 nan 0.000 0.577 288 S N 0.907 116.428 115.700 -0.297 0.000 2.062 288 S HA 0.177 4.648 4.470 0.001 0.000 0.163 288 S C -1.797 172.236 174.600 -0.945 0.000 1.612 288 S CA -0.925 56.611 58.200 -1.106 0.000 1.251 288 S CB 0.582 63.230 63.200 -0.919 0.000 1.174 288 S HN -0.045 nan 8.310 nan 0.000 0.428 289 P HA -0.068 nan 4.420 nan 0.000 0.222 289 P C 1.233 178.486 177.300 -0.078 0.000 1.147 289 P CA 0.708 63.730 63.100 -0.130 0.000 0.790 289 P CB -0.264 31.534 31.700 0.163 0.000 0.780 290 W N 1.012 122.365 121.300 0.089 0.000 2.632 290 W HA 0.097 4.757 4.660 0.000 0.000 0.248 290 W C 0.166 176.688 176.519 0.006 0.000 1.259 290 W CA -0.238 57.137 57.345 0.049 0.000 1.288 290 W CB -1.198 28.295 29.460 0.056 0.000 1.136 290 W HN -0.049 nan 8.180 nan 0.000 0.640 291 E N 1.094 121.060 120.200 -0.389 0.000 2.222 291 E HA 0.257 4.608 4.350 0.001 0.000 0.267 291 E C -0.087 176.331 176.600 -0.304 0.000 0.963 291 E CA -0.935 55.292 56.400 -0.287 0.000 0.837 291 E CB 1.170 30.680 29.700 -0.318 0.000 1.183 291 E HN -0.096 nan 8.360 nan 0.000 0.403 292 Q N 1.669 121.229 119.800 -0.399 0.000 2.337 292 Q HA 0.442 4.782 4.340 0.001 0.000 0.266 292 Q C -0.778 174.892 176.000 -0.550 0.000 1.023 292 Q CA -0.458 55.142 55.803 -0.338 0.000 0.829 292 Q CB 2.082 30.711 28.738 -0.183 0.000 1.306 292 Q HN 0.524 nan 8.270 nan 0.000 0.449 293 H N 1.085 120.088 119.070 -0.112 0.000 2.947 293 H HA 0.198 4.754 4.556 0.000 0.000 0.354 293 H C -0.299 174.987 175.328 -0.070 0.000 1.085 293 H CA -0.382 55.612 56.048 -0.090 0.000 1.253 293 H CB 1.879 31.576 29.762 -0.109 0.000 1.757 293 H HN 0.522 nan 8.280 nan 0.000 0.523 294 D N 1.895 122.338 120.400 0.071 0.000 2.197 294 D HA 0.022 4.662 4.640 0.001 0.000 0.212 294 D C 1.419 177.741 176.300 0.036 0.000 0.963 294 D CA 0.539 54.560 54.000 0.035 0.000 0.864 294 D CB 0.341 41.147 40.800 0.010 0.000 1.009 294 D HN 0.622 nan 8.370 nan 0.000 0.479 295 G N -0.032 108.786 108.800 0.028 0.000 2.569 295 G HA2 0.340 4.300 3.960 0.001 0.000 0.249 295 G HA3 0.340 4.300 3.960 0.001 0.000 0.249 295 G C -0.500 174.402 174.900 0.004 0.000 1.216 295 G CA -0.056 45.046 45.100 0.002 0.000 0.845 295 G HN 0.083 nan 8.290 nan 0.000 0.568 296 S N -0.466 115.238 115.700 0.007 0.000 2.614 296 S HA 0.433 4.904 4.470 0.001 0.000 0.288 296 S C -0.541 173.985 174.600 -0.124 0.000 1.137 296 S CA -0.621 57.567 58.200 -0.020 0.000 0.992 296 S CB 1.435 64.695 63.200 0.099 0.000 1.026 296 S HN 0.506 nan 8.310 nan 0.000 0.486 297 V N 4.829 124.623 119.914 -0.200 0.000 2.432 297 V HA 0.404 4.525 4.120 0.001 0.000 0.271 297 V C 0.080 175.900 176.094 -0.456 0.000 1.046 297 V CA -0.378 61.706 62.300 -0.361 0.000 0.945 297 V CB 0.372 32.005 31.823 -0.317 0.000 0.992 297 V HN 1.005 nan 8.190 nan 0.000 0.471 298 C N 4.829 123.614 119.300 -0.858 0.000 2.614 298 C HA 0.746 5.206 4.460 0.001 0.000 0.320 298 C C -0.714 173.534 174.990 -1.237 0.000 1.200 298 C CA -1.101 57.323 59.018 -0.989 0.000 1.700 298 C CB 1.275 28.059 27.740 -1.593 0.000 2.275 298 C HN 0.774 nan 8.230 nan 0.000 0.492 299 Y N 0.556 120.670 120.300 -0.309 0.000 2.391 299 Y HA 0.433 4.983 4.550 0.000 0.000 0.341 299 Y C 0.297 176.239 175.900 0.070 0.000 0.965 299 Y CA -0.640 57.429 58.100 -0.051 0.000 1.067 299 Y CB 1.070 39.593 38.460 0.104 0.000 1.199 299 Y HN 0.468 nan 8.280 nan 0.000 0.450 300 K N 3.473 124.021 120.400 0.247 0.000 2.276 300 K HA 0.268 4.588 4.320 0.001 0.000 0.283 300 K C -0.743 175.930 176.600 0.122 0.000 1.044 300 K CA -0.442 55.833 56.287 -0.021 0.000 0.944 300 K CB 0.753 33.101 32.500 -0.254 0.000 1.012 300 K HN 0.636 nan 8.250 nan 0.000 0.472 301 E N 3.304 123.509 120.200 0.009 0.000 2.158 301 E HA 0.239 4.589 4.350 0.001 0.000 0.271 301 E C -1.131 175.404 176.600 -0.108 0.000 0.911 301 E CA -0.759 55.708 56.400 0.111 0.000 0.767 301 E CB 1.130 30.982 29.700 0.253 0.000 1.120 301 E HN 0.336 nan 8.360 nan 0.000 0.405 302 Y N 0.397 120.708 120.300 0.018 0.000 2.446 302 Y HA 0.335 4.885 4.550 0.001 0.000 0.345 302 Y C 0.348 176.211 175.900 -0.062 0.000 0.984 302 Y CA -0.965 57.147 58.100 0.020 0.000 1.058 302 Y CB 2.217 40.702 38.460 0.042 0.000 1.220 302 Y HN 0.367 nan 8.280 nan 0.000 0.455 303 S N 3.749 119.512 115.700 0.105 0.000 2.509 303 S HA 0.900 5.371 4.470 0.001 0.000 0.297 303 S C -0.647 173.986 174.600 0.055 0.000 1.118 303 S CA -0.597 57.623 58.200 0.033 0.000 1.074 303 S CB 0.547 63.726 63.200 -0.035 0.000 1.038 303 S HN 0.854 nan 8.310 nan 0.000 0.498 304 R N 1.425 121.955 120.500 0.051 0.000 2.741 304 R HA 0.696 5.037 4.340 0.001 0.000 0.274 304 R C -1.210 175.132 176.300 0.070 0.000 1.029 304 R CA -1.114 55.020 56.100 0.056 0.000 0.880 304 R CB 0.456 30.786 30.300 0.050 0.000 1.264 304 R HN 0.619 nan 8.270 nan 0.000 0.465 305 A N 0.691 123.553 122.820 0.070 0.000 2.425 305 A HA 0.323 4.643 4.320 0.001 0.000 0.249 305 A C 0.039 177.680 177.584 0.094 0.000 1.084 305 A CA -0.384 51.705 52.037 0.087 0.000 0.781 305 A CB 0.290 19.335 19.000 0.075 0.000 1.019 305 A HN 0.706 nan 8.150 nan 0.000 0.490 306 C N 3.384 122.761 119.300 0.128 0.000 2.482 306 C HA 0.413 4.873 4.460 0.001 0.000 0.378 306 C C 0.471 175.502 174.990 0.068 0.000 1.284 306 C CA -0.440 58.646 59.018 0.112 0.000 1.826 306 C CB -1.486 26.350 27.740 0.159 0.000 2.473 306 C HN 0.869 nan 8.230 nan 0.000 0.562 307 E N 2.837 123.057 120.200 0.033 0.000 2.254 307 E HA 0.128 4.478 4.350 0.001 0.000 0.261 307 E C 0.813 177.393 176.600 -0.033 0.000 1.051 307 E CA -0.449 55.953 56.400 0.004 0.000 0.902 307 E CB 0.829 30.532 29.700 0.005 0.000 1.168 307 E HN 0.823 nan 8.360 nan 0.000 0.423 308 E N 1.148 121.309 120.200 -0.065 0.000 2.136 308 E HA -0.301 4.049 4.350 0.001 0.000 0.208 308 E C 0.602 177.152 176.600 -0.083 0.000 1.035 308 E CA 1.615 57.946 56.400 -0.116 0.000 0.838 308 E CB 0.065 29.697 29.700 -0.114 0.000 0.748 308 E HN 0.352 nan 8.360 nan 0.000 0.459 309 N N 1.209 119.882 118.700 -0.044 0.000 2.279 309 N HA 0.048 4.788 4.740 0.001 0.000 0.226 309 N C -0.864 174.637 175.510 -0.017 0.000 1.126 309 N CA 0.164 53.197 53.050 -0.028 0.000 0.846 309 N CB 0.403 38.882 38.487 -0.014 0.000 1.050 309 N HN 0.155 nan 8.380 nan 0.000 0.502 310 D N 0.487 120.875 120.400 -0.021 0.000 2.332 310 D HA 0.334 4.974 4.640 0.001 0.000 0.252 310 D C 0.771 177.037 176.300 -0.056 0.000 1.050 310 D CA -0.384 53.615 54.000 -0.002 0.000 0.970 310 D CB 1.982 42.797 40.800 0.026 0.000 1.141 310 D HN -0.073 nan 8.370 nan 0.000 0.485 311 I N 2.447 122.978 120.570 -0.066 0.000 2.441 311 I HA 0.116 4.286 4.170 0.001 0.000 0.287 311 I C -2.023 173.856 176.117 -0.396 0.000 1.049 311 I CA -1.592 59.552 61.300 -0.260 0.000 1.381 311 I CB 1.062 38.899 38.000 -0.272 0.000 1.409 311 I HN -0.047 nan 8.210 nan 0.000 0.523 312 P HA 0.160 nan 4.420 nan 0.000 0.287 312 P C -0.911 176.006 177.300 -0.639 0.000 1.294 312 P CA 0.114 62.830 63.100 -0.639 0.000 0.776 312 P CB 0.814 31.692 31.700 -1.370 0.000 0.889 313 Y N 2.196 122.473 120.300 -0.039 0.000 2.347 313 Y HA 0.159 4.710 4.550 0.001 0.000 0.274 313 Y C 0.801 176.689 175.900 -0.020 0.000 1.124 313 Y CA 0.658 58.686 58.100 -0.120 0.000 1.208 313 Y CB -0.308 37.984 38.460 -0.280 0.000 1.142 313 Y HN 0.181 nan 8.280 nan 0.000 0.506 314 Y N 2.810 123.398 120.300 0.481 0.000 2.335 314 Y HA 0.326 4.877 4.550 0.001 0.000 0.339 314 Y C -2.402 173.510 175.900 0.020 0.000 0.987 314 Y CA -3.280 54.952 58.100 0.220 0.000 1.140 314 Y CB 0.510 38.920 38.460 -0.084 0.000 1.173 314 Y HN -0.058 nan 8.280 nan 0.000 0.486 315 P HA 0.153 nan 4.420 nan 0.000 0.276 315 P C 0.365 177.444 177.300 -0.369 0.000 1.235 315 P CA 0.099 62.741 63.100 -0.763 0.000 0.772 315 P CB 1.538 32.637 31.700 -1.001 0.000 0.871 316 I N 3.051 123.505 120.570 -0.193 0.000 2.277 316 I HA -0.096 4.074 4.170 0.001 0.000 0.243 316 I C 1.357 177.574 176.117 0.168 0.000 1.094 316 I CA 0.513 61.852 61.300 0.066 0.000 1.393 316 I CB -0.319 37.772 38.000 0.151 0.000 1.078 316 I HN 0.464 nan 8.210 nan 0.000 0.417 317 R N 0.735 121.318 120.500 0.138 0.000 3.770 317 R HA -0.166 4.174 4.340 0.001 0.000 0.305 317 R C -0.067 176.326 176.300 0.155 0.000 1.184 317 R CA 0.238 56.416 56.100 0.129 0.000 0.823 317 R CB -1.756 28.523 30.300 -0.034 0.000 1.285 317 R HN 0.537 nan 8.270 nan 0.000 0.499 318 Q N -0.113 119.791 119.800 0.172 0.000 2.177 318 Q HA 0.185 4.526 4.340 0.001 0.000 0.183 318 Q C 1.325 177.388 176.000 0.105 0.000 1.040 318 Q CA -0.489 55.387 55.803 0.121 0.000 1.089 318 Q CB 0.304 29.108 28.738 0.110 0.000 1.130 318 Q HN 0.128 nan 8.270 nan 0.000 0.575 319 M N 0.808 120.451 119.600 0.072 0.000 2.082 319 M HA -0.181 4.299 4.480 0.001 0.000 0.258 319 M C 1.808 178.145 176.300 0.060 0.000 1.071 319 M CA 2.641 57.975 55.300 0.056 0.000 1.103 319 M CB -0.895 31.727 32.600 0.036 0.000 1.307 319 M HN 0.865 nan 8.290 nan 0.000 0.409 320 G N -0.855 107.983 108.800 0.063 0.000 2.469 320 G HA2 -0.256 3.704 3.960 0.001 0.000 0.219 320 G HA3 -0.256 3.704 3.960 0.001 0.000 0.219 320 G C 1.194 176.140 174.900 0.077 0.000 1.150 320 G CA 1.432 46.569 45.100 0.061 0.000 0.763 320 G HN 0.536 nan 8.290 nan 0.000 0.561 321 E N -0.140 120.130 120.200 0.115 0.000 2.107 321 E HA 0.041 4.391 4.350 0.001 0.000 0.191 321 E C 2.631 179.313 176.600 0.137 0.000 0.982 321 E CA 0.690 57.175 56.400 0.141 0.000 0.809 321 E CB -0.143 29.715 29.700 0.264 0.000 0.756 321 E HN 0.258 nan 8.360 nan 0.000 0.459 322 M N -0.085 119.604 119.600 0.149 0.000 2.394 322 M HA 0.077 4.557 4.480 0.001 0.000 0.264 322 M C 2.099 178.436 176.300 0.061 0.000 1.073 322 M CA 1.014 56.389 55.300 0.125 0.000 1.111 322 M CB -0.790 31.874 32.600 0.106 0.000 1.401 322 M HN 0.147 nan 8.290 nan 0.000 0.448 323 A N 0.293 123.136 122.820 0.039 0.000 1.898 323 A HA -0.077 4.243 4.320 0.001 0.000 0.214 323 A C 2.170 179.739 177.584 -0.024 0.000 1.183 323 A CA 0.899 52.935 52.037 -0.002 0.000 0.622 323 A CB -0.703 18.292 19.000 -0.008 0.000 0.824 323 A HN 0.381 nan 8.150 nan 0.000 0.444 324 L N -0.426 120.800 121.223 0.006 0.000 2.046 324 L HA -0.119 4.221 4.340 0.001 0.000 0.208 324 L C 2.228 179.135 176.870 0.062 0.000 1.077 324 L CA 2.036 56.883 54.840 0.013 0.000 0.747 324 L CB -0.813 41.295 42.059 0.081 0.000 0.896 324 L HN 0.368 nan 8.230 nan 0.000 0.432 325 L N -0.317 120.953 121.223 0.079 0.000 2.012 325 L HA -0.210 4.130 4.340 0.001 0.000 0.210 325 L C 2.455 179.376 176.870 0.084 0.000 1.073 325 L CA 1.942 56.853 54.840 0.119 0.000 0.748 325 L CB -0.836 41.287 42.059 0.107 0.000 0.891 325 L HN 0.355 nan 8.230 nan 0.000 0.431 326 E N 0.030 120.239 120.200 0.015 0.000 2.130 326 E HA -0.247 4.104 4.350 0.001 0.000 0.196 326 E C 2.124 178.678 176.600 -0.076 0.000 0.998 326 E CA 1.602 57.985 56.400 -0.028 0.000 0.806 326 E CB -0.108 29.567 29.700 -0.041 0.000 0.738 326 E HN 0.530 nan 8.360 nan 0.000 0.459 327 K N -1.082 119.219 120.400 -0.164 0.000 2.057 327 K HA -0.152 4.168 4.320 0.001 0.000 0.207 327 K C 2.148 178.628 176.600 -0.200 0.000 1.049 327 K CA 1.488 57.571 56.287 -0.339 0.000 0.931 327 K CB -0.287 31.799 32.500 -0.690 0.000 0.714 327 K HN 0.294 nan 8.250 nan 0.000 0.440 328 Y N 1.079 121.410 120.300 0.052 0.000 2.314 328 Y HA -0.083 4.468 4.550 0.001 0.000 0.293 328 Y C 2.114 178.006 175.900 -0.013 0.000 1.129 328 Y CA 0.493 58.618 58.100 0.042 0.000 1.201 328 Y CB -0.044 38.475 38.460 0.099 0.000 0.999 328 Y HN -0.045 nan 8.280 nan 0.000 0.541 329 L N -0.530 120.777 121.223 0.140 0.000 2.056 329 L HA -0.221 4.119 4.340 0.001 0.000 0.207 329 L C 2.586 179.510 176.870 0.090 0.000 1.078 329 L CA 1.709 56.615 54.840 0.109 0.000 0.749 329 L CB -0.737 41.324 42.059 0.004 0.000 0.901 329 L HN 0.300 nan 8.230 nan 0.000 0.433 330 S N -0.275 115.435 115.700 0.017 0.000 2.428 330 S HA -0.094 4.376 4.470 0.001 0.000 0.230 330 S C 1.926 176.526 174.600 0.000 0.000 1.014 330 S CA 0.545 58.747 58.200 0.004 0.000 0.957 330 S CB -0.444 62.732 63.200 -0.041 0.000 0.784 330 S HN 0.355 nan 8.310 nan 0.000 0.499 331 L N 1.006 122.195 121.223 -0.055 0.000 2.093 331 L HA -0.003 4.337 4.340 0.001 0.000 0.208 331 L C 3.164 180.048 176.870 0.024 0.000 1.085 331 L CA 1.245 55.997 54.840 -0.147 0.000 0.755 331 L CB -0.788 40.889 42.059 -0.636 0.000 0.904 331 L HN 0.503 nan 8.230 nan 0.000 0.435 332 A N -0.630 122.270 122.820 0.133 0.000 1.968 332 A HA -0.132 4.188 4.320 0.001 0.000 0.217 332 A C 2.064 179.814 177.584 0.277 0.000 1.169 332 A CA 1.021 53.249 52.037 0.319 0.000 0.638 332 A CB -0.201 19.015 19.000 0.360 0.000 0.812 332 A HN 0.289 nan 8.150 nan 0.000 0.446 333 E N 0.406 120.739 120.200 0.222 0.000 2.347 333 E HA -0.100 4.250 4.350 0.001 0.000 0.196 333 E C 0.827 177.507 176.600 0.133 0.000 1.008 333 E CA 0.689 57.202 56.400 0.189 0.000 0.852 333 E CB -0.405 29.381 29.700 0.144 0.000 0.783 333 E HN 0.582 nan 8.360 nan 0.000 0.505 334 N N 0.647 119.421 118.700 0.123 0.000 2.461 334 N HA -0.017 4.724 4.740 0.001 0.000 0.188 334 N C 0.041 175.615 175.510 0.106 0.000 1.134 334 N CA 0.221 53.331 53.050 0.100 0.000 0.878 334 N CB 0.322 38.860 38.487 0.085 0.000 0.972 334 N HN 0.099 nan 8.380 nan 0.000 0.456 335 E N -0.687 119.587 120.200 0.122 0.000 2.283 335 E HA 0.314 4.664 4.350 0.001 0.000 0.267 335 E C -0.279 176.334 176.600 0.022 0.000 1.045 335 E CA -0.447 56.008 56.400 0.091 0.000 0.884 335 E CB 0.919 30.687 29.700 0.112 0.000 1.106 335 E HN 0.152 nan 8.360 nan 0.000 0.408 336 T N 0.476 115.023 114.554 -0.011 0.000 2.887 336 T HA 0.372 4.723 4.350 0.001 0.000 0.288 336 T C -0.246 174.373 174.700 -0.134 0.000 1.021 336 T CA -0.929 61.148 62.100 -0.038 0.000 1.000 336 T CB 0.879 69.747 68.868 -0.001 0.000 1.034 336 T HN 0.584 nan 8.240 nan 0.000 0.467 337 N N -0.120 118.487 118.700 -0.155 0.000 2.741 337 N HA -0.165 4.575 4.740 0.001 0.000 0.250 337 N C -0.571 174.311 175.510 -1.048 0.000 1.115 337 N CA 0.693 53.511 53.050 -0.388 0.000 0.724 337 N CB -1.309 37.086 38.487 -0.152 0.000 1.090 337 N HN 0.884 nan 8.380 nan 0.000 0.558 338 I N -0.108 119.930 120.570 -0.887 0.000 2.730 338 I HA 0.354 4.524 4.170 0.001 0.000 0.298 338 I C -0.673 174.937 176.117 -0.844 0.000 1.089 338 I CA -0.319 60.362 61.300 -1.031 0.000 1.041 338 I CB 2.159 39.625 38.000 -0.890 0.000 1.235 338 I HN -0.080 nan 8.210 nan 0.000 0.423 339 T N 6.461 120.522 114.554 -0.823 0.000 2.881 339 T HA 0.501 4.851 4.350 0.001 0.000 0.290 339 T C -0.901 173.435 174.700 -0.606 0.000 1.000 339 T CA -0.205 61.586 62.100 -0.515 0.000 0.978 339 T CB 0.805 69.600 68.868 -0.121 0.000 0.997 339 T HN 0.208 nan 8.240 nan 0.000 0.443 340 F N 2.841 122.529 119.950 -0.436 0.000 2.404 340 F HA 0.617 5.145 4.527 0.001 0.000 0.345 340 F C 0.635 176.414 175.800 -0.035 0.000 1.110 340 F CA -0.656 57.187 58.000 -0.262 0.000 1.130 340 F CB 1.187 39.985 39.000 -0.337 0.000 1.129 340 F HN 0.351 nan 8.300 nan 0.000 0.500 341 V N 0.183 120.210 119.914 0.188 0.000 3.141 341 V HA 1.045 5.166 4.120 0.001 0.000 0.312 341 V C 0.002 176.170 176.094 0.124 0.000 1.157 341 V CA -0.583 61.811 62.300 0.157 0.000 1.041 341 V CB 1.034 32.909 31.823 0.086 0.000 1.071 341 V HN 1.304 nan 8.190 nan 0.000 0.441 342 G N 2.396 111.252 108.800 0.093 0.000 2.760 342 G HA2 -0.167 3.793 3.960 0.001 0.000 0.246 342 G HA3 -0.167 3.793 3.960 0.001 0.000 0.246 342 G C 0.351 175.290 174.900 0.064 0.000 1.359 342 G CA 0.616 45.744 45.100 0.046 0.000 0.861 342 G HN 1.702 nan 8.290 nan 0.000 0.541 343 R N -0.515 119.998 120.500 0.022 0.000 2.073 343 R HA 0.051 4.392 4.340 0.001 0.000 0.234 343 R C 2.531 178.912 176.300 0.135 0.000 1.134 343 R CA 1.923 58.048 56.100 0.043 0.000 0.952 343 R CB -0.423 29.865 30.300 -0.019 0.000 0.850 343 R HN 0.481 nan 8.270 nan 0.000 0.433 344 L N 0.767 122.045 121.223 0.091 0.000 2.109 344 L HA 0.057 4.398 4.340 0.001 0.000 0.207 344 L C 2.650 179.619 176.870 0.165 0.000 1.086 344 L CA 1.203 56.115 54.840 0.120 0.000 0.760 344 L CB -0.589 41.462 42.059 -0.013 0.000 0.910 344 L HN 0.488 nan 8.230 nan 0.000 0.437 345 G N -0.757 108.137 108.800 0.158 0.000 2.511 345 G HA2 -0.157 3.803 3.960 0.001 0.000 0.217 345 G HA3 -0.157 3.803 3.960 0.001 0.000 0.217 345 G C 1.425 176.498 174.900 0.288 0.000 1.133 345 G CA 1.179 46.425 45.100 0.243 0.000 0.792 345 G HN 0.449 nan 8.290 nan 0.000 0.539 346 T N -5.293 109.422 114.554 0.269 0.000 3.058 346 T HA 0.167 4.518 4.350 0.001 0.000 0.278 346 T C 0.674 175.535 174.700 0.269 0.000 0.974 346 T CA -0.272 61.990 62.100 0.271 0.000 0.893 346 T CB -0.036 68.977 68.868 0.241 0.000 1.138 346 T HN 0.462 nan 8.240 nan 0.000 0.529 347 Y N 2.322 122.703 120.300 0.134 0.000 3.125 347 Y HA -0.239 4.311 4.550 0.001 0.000 0.200 347 Y C -0.466 175.486 175.900 0.086 0.000 1.373 347 Y CA -0.084 58.091 58.100 0.125 0.000 1.180 347 Y CB -1.902 36.611 38.460 0.088 0.000 1.381 347 Y HN 0.491 nan 8.280 nan 0.000 0.501 348 R N 0.998 121.511 120.500 0.023 0.000 2.725 348 R HA 0.387 4.728 4.340 0.001 0.000 0.277 348 R C -1.240 175.077 176.300 0.029 0.000 0.987 348 R CA -1.138 54.952 56.100 -0.017 0.000 0.901 348 R CB 1.646 31.965 30.300 0.032 0.000 1.207 348 R HN 0.189 nan 8.270 nan 0.000 0.463 349 Y N 3.326 123.624 120.300 -0.004 0.000 2.402 349 Y HA 0.367 4.917 4.550 0.001 0.000 0.333 349 Y C -1.054 174.886 175.900 0.066 0.000 1.076 349 Y CA 0.059 58.200 58.100 0.068 0.000 1.299 349 Y CB 0.490 39.024 38.460 0.123 0.000 1.197 349 Y HN 0.358 nan 8.280 nan 0.000 0.517 350 L N 6.472 127.260 121.223 -0.725 0.000 2.409 350 L HA 0.339 4.679 4.340 0.001 0.000 0.272 350 L C -0.614 175.942 176.870 -0.524 0.000 0.980 350 L CA -1.105 53.496 54.840 -0.398 0.000 0.826 350 L CB 1.770 43.711 42.059 -0.197 0.000 1.268 350 L HN 0.590 nan 8.230 nan 0.000 0.407 351 D N 2.036 122.272 120.400 -0.273 0.000 2.361 351 D HA 0.162 4.803 4.640 0.001 0.000 0.239 351 D C 1.121 177.215 176.300 -0.343 0.000 1.200 351 D CA -0.113 53.731 54.000 -0.261 0.000 0.915 351 D CB 1.166 41.875 40.800 -0.152 0.000 1.170 351 D HN 0.516 nan 8.370 nan 0.000 0.444 352 M N 0.490 119.815 119.600 -0.460 0.000 2.106 352 M HA -0.197 4.283 4.480 0.001 0.000 0.259 352 M C 1.647 177.614 176.300 -0.555 0.000 1.068 352 M CA 1.488 56.467 55.300 -0.535 0.000 1.100 352 M CB -0.308 31.945 32.600 -0.578 0.000 1.351 352 M HN 0.427 nan 8.290 nan 0.000 0.404 353 D N 0.141 120.137 120.400 -0.674 0.000 2.117 353 D HA -0.107 4.534 4.640 0.001 0.000 0.198 353 D C 1.892 178.089 176.300 -0.173 0.000 0.982 353 D CA 1.297 55.092 54.000 -0.342 0.000 0.828 353 D CB -0.904 39.705 40.800 -0.318 0.000 0.967 353 D HN 0.251 nan 8.370 nan 0.000 0.464 354 V N 1.310 121.122 119.914 -0.170 0.000 2.287 354 V HA -0.258 3.862 4.120 0.001 0.000 0.248 354 V C 2.775 178.811 176.094 -0.097 0.000 1.053 354 V CA 2.306 64.552 62.300 -0.090 0.000 1.027 354 V CB -1.073 30.713 31.823 -0.061 0.000 0.646 354 V HN 0.302 nan 8.190 nan 0.000 0.447 355 T N 0.318 114.788 114.554 -0.140 0.000 2.684 355 T HA -0.174 4.176 4.350 0.001 0.000 0.267 355 T C 1.807 176.443 174.700 -0.107 0.000 1.036 355 T CA 2.013 64.048 62.100 -0.108 0.000 1.148 355 T CB -0.332 68.471 68.868 -0.110 0.000 0.863 355 T HN 0.359 nan 8.240 nan 0.000 0.436 356 I N 1.299 121.769 120.570 -0.167 0.000 2.163 356 I HA -0.210 3.961 4.170 0.001 0.000 0.243 356 I C 2.909 178.932 176.117 -0.156 0.000 1.085 356 I CA 1.291 62.489 61.300 -0.171 0.000 1.347 356 I CB -0.491 37.396 38.000 -0.188 0.000 1.044 356 I HN 0.195 nan 8.210 nan 0.000 0.408 357 A N 0.172 122.930 122.820 -0.103 0.000 1.933 357 A HA -0.221 4.099 4.320 0.001 0.000 0.218 357 A C 2.227 179.774 177.584 -0.061 0.000 1.175 357 A CA 1.692 53.686 52.037 -0.072 0.000 0.628 357 A CB -0.570 18.415 19.000 -0.025 0.000 0.814 357 A HN 0.458 nan 8.150 nan 0.000 0.444 358 E N -0.450 119.721 120.200 -0.049 0.000 2.152 358 E HA -0.043 4.307 4.350 0.001 0.000 0.192 358 E C 2.264 178.838 176.600 -0.043 0.000 0.983 358 E CA 0.719 57.105 56.400 -0.024 0.000 0.818 358 E CB -0.213 29.486 29.700 -0.002 0.000 0.758 358 E HN 0.629 nan 8.360 nan 0.000 0.467 359 A N 1.088 123.861 122.820 -0.078 0.000 1.898 359 A HA -0.130 4.190 4.320 0.001 0.000 0.216 359 A C 2.150 179.651 177.584 -0.138 0.000 1.181 359 A CA 0.848 52.818 52.037 -0.112 0.000 0.620 359 A CB -0.515 18.417 19.000 -0.113 0.000 0.819 359 A HN 0.115 nan 8.150 nan 0.000 0.442 360 L N -0.469 120.664 121.223 -0.149 0.000 2.017 360 L HA -0.234 4.106 4.340 0.001 0.000 0.208 360 L C 2.624 179.451 176.870 -0.072 0.000 1.073 360 L CA 2.073 56.832 54.840 -0.135 0.000 0.745 360 L CB -0.447 41.518 42.059 -0.158 0.000 0.894 360 L HN 0.521 nan 8.230 nan 0.000 0.432 361 K N -0.269 120.103 120.400 -0.046 0.000 2.063 361 K HA -0.180 4.140 4.320 0.001 0.000 0.208 361 K C 1.964 178.566 176.600 0.003 0.000 1.048 361 K CA 2.002 58.283 56.287 -0.010 0.000 0.928 361 K CB -0.216 32.288 32.500 0.007 0.000 0.713 361 K HN 0.111 nan 8.250 nan 0.000 0.442 362 T N 0.509 115.056 114.554 -0.011 0.000 2.746 362 T HA -0.118 4.232 4.350 0.001 0.000 0.267 362 T C 1.843 176.535 174.700 -0.013 0.000 1.039 362 T CA 1.327 63.434 62.100 0.011 0.000 1.142 362 T CB -0.425 68.437 68.868 -0.010 0.000 0.866 362 T HN 0.472 nan 8.240 nan 0.000 0.444 363 A N 1.332 124.090 122.820 -0.103 0.000 1.858 363 A HA -0.159 4.161 4.320 0.001 0.000 0.216 363 A C 2.215 179.821 177.584 0.036 0.000 1.190 363 A CA 1.826 53.812 52.037 -0.086 0.000 0.617 363 A CB -0.672 18.259 19.000 -0.115 0.000 0.827 363 A HN 0.544 nan 8.150 nan 0.000 0.443 364 E N -0.480 119.730 120.200 0.017 0.000 2.058 364 E HA -0.157 4.193 4.350 0.001 0.000 0.194 364 E C 2.031 178.657 176.600 0.043 0.000 0.997 364 E CA 1.488 57.905 56.400 0.029 0.000 0.801 364 E CB -0.212 29.498 29.700 0.017 0.000 0.746 364 E HN 0.350 nan 8.360 nan 0.000 0.450 365 V N 0.603 120.552 119.914 0.059 0.000 2.282 365 V HA -0.289 3.831 4.120 0.001 0.000 0.249 365 V C 2.096 178.242 176.094 0.086 0.000 1.057 365 V CA 2.141 64.483 62.300 0.070 0.000 1.032 365 V CB -0.626 31.249 31.823 0.087 0.000 0.645 365 V HN 0.395 nan 8.190 nan 0.000 0.447 366 Y N 0.360 120.657 120.300 -0.005 0.000 2.145 366 Y HA -0.195 4.355 4.550 0.001 0.000 0.286 366 Y C 2.208 178.080 175.900 -0.046 0.000 1.145 366 Y CA 1.599 59.681 58.100 -0.031 0.000 1.148 366 Y CB -0.390 38.099 38.460 0.049 0.000 0.981 366 Y HN 0.151 nan 8.280 nan 0.000 0.507 367 L N 0.143 121.311 121.223 -0.091 0.000 2.012 367 L HA -0.305 4.035 4.340 0.001 0.000 0.210 367 L C 2.134 178.929 176.870 -0.125 0.000 1.073 367 L CA 1.653 56.415 54.840 -0.129 0.000 0.748 367 L CB -0.774 41.294 42.059 0.015 0.000 0.891 367 L HN 0.226 nan 8.230 nan 0.000 0.431 368 N N -0.382 118.277 118.700 -0.068 0.000 2.289 368 N HA -0.154 4.587 4.740 0.001 0.000 0.184 368 N C 2.100 177.560 175.510 -0.083 0.000 1.016 368 N CA 1.578 54.597 53.050 -0.052 0.000 0.872 368 N CB -0.255 38.222 38.487 -0.017 0.000 0.973 368 N HN 0.424 nan 8.380 nan 0.000 0.433 369 S N 0.031 115.649 115.700 -0.136 0.000 2.414 369 S HA 0.079 4.549 4.470 0.001 0.000 0.227 369 S C 2.013 176.503 174.600 -0.183 0.000 1.022 369 S CA 0.181 58.301 58.200 -0.134 0.000 0.958 369 S CB -0.369 62.759 63.200 -0.120 0.000 0.797 369 S HN 0.193 nan 8.310 nan 0.000 0.493 370 L N 1.943 122.990 121.223 -0.294 0.000 2.027 370 L HA -0.054 4.286 4.340 0.001 0.000 0.206 370 L C 3.206 180.010 176.870 -0.111 0.000 1.074 370 L CA 1.708 56.404 54.840 -0.240 0.000 0.745 370 L CB -1.255 40.619 42.059 -0.308 0.000 0.898 370 L HN 0.598 nan 8.230 nan 0.000 0.433 371 T N -4.579 109.923 114.554 -0.086 0.000 3.055 371 T HA -0.069 4.282 4.350 0.001 0.000 0.265 371 T C 0.998 175.678 174.700 -0.033 0.000 1.111 371 T CA 0.982 63.057 62.100 -0.042 0.000 1.118 371 T CB -0.177 68.675 68.868 -0.027 0.000 0.909 371 T HN 0.192 nan 8.240 nan 0.000 0.501 372 D N 0.719 121.094 120.400 -0.041 0.000 2.398 372 D HA 0.183 4.823 4.640 0.001 0.000 0.210 372 D C 0.487 176.773 176.300 -0.024 0.000 1.094 372 D CA -0.125 53.860 54.000 -0.025 0.000 0.839 372 D CB -0.462 40.326 40.800 -0.020 0.000 0.963 372 D HN 0.365 nan 8.370 nan 0.000 0.506 373 N N 1.496 120.175 118.700 -0.035 0.000 2.705 373 N HA -0.198 4.543 4.740 0.001 0.000 0.255 373 N C -0.955 174.544 175.510 -0.017 0.000 1.008 373 N CA 0.472 53.505 53.050 -0.027 0.000 0.742 373 N CB -0.345 38.134 38.487 -0.014 0.000 0.906 373 N HN 0.039 nan 8.380 nan 0.000 0.541 374 Q N 0.127 119.913 119.800 -0.024 0.000 2.297 374 Q HA 0.583 4.923 4.340 0.001 0.000 0.268 374 Q C -2.198 173.800 176.000 -0.004 0.000 1.045 374 Q CA -1.504 54.294 55.803 -0.007 0.000 0.861 374 Q CB 0.903 29.639 28.738 -0.003 0.000 1.344 374 Q HN 0.281 nan 8.270 nan 0.000 0.452 375 P HA 0.171 nan 4.420 nan 0.000 0.279 375 P C -0.635 176.692 177.300 0.045 0.000 1.239 375 P CA -0.534 62.588 63.100 0.036 0.000 0.789 375 P CB 0.528 32.254 31.700 0.044 0.000 0.933 376 M N 5.876 125.515 119.600 0.065 0.000 2.251 376 M HA 0.238 4.718 4.480 0.001 0.000 0.346 376 M C -2.137 174.220 176.300 0.095 0.000 1.499 376 M CA -1.962 53.381 55.300 0.071 0.000 1.128 376 M CB -0.264 32.334 32.600 -0.003 0.000 1.809 376 M HN 0.203 nan 8.290 nan 0.000 0.464 377 P HA 0.038 nan 4.420 nan 0.000 0.272 377 P C 0.348 177.680 177.300 0.053 0.000 1.240 377 P CA -0.347 62.806 63.100 0.088 0.000 0.791 377 P CB 0.487 32.253 31.700 0.111 0.000 0.978 378 V N -0.722 119.207 119.914 0.024 0.000 2.719 378 V HA -0.017 4.103 4.120 0.001 0.000 0.252 378 V C 0.623 176.475 176.094 -0.404 0.000 1.065 378 V CA 1.449 63.643 62.300 -0.177 0.000 1.086 378 V CB -1.048 30.703 31.823 -0.120 0.000 0.700 378 V HN 0.385 nan 8.190 nan 0.000 0.467 379 F N -0.532 119.498 119.950 0.134 0.000 2.569 379 F HA 0.423 4.951 4.527 0.001 0.000 0.312 379 F C 0.776 176.641 175.800 0.107 0.000 1.109 379 F CA -0.431 57.650 58.000 0.135 0.000 0.919 379 F CB 1.924 41.002 39.000 0.128 0.000 1.211 379 F HN -0.183 nan 8.300 nan 0.000 0.446 380 T N -1.205 113.515 114.554 0.278 0.000 3.134 380 T HA 0.419 4.769 4.350 0.001 0.000 0.260 380 T C -0.307 174.488 174.700 0.157 0.000 1.027 380 T CA -0.238 61.971 62.100 0.182 0.000 0.913 380 T CB -0.082 68.871 68.868 0.142 0.000 1.046 380 T HN 0.355 nan 8.240 nan 0.000 0.553 381 V N 1.801 121.830 119.914 0.192 0.000 3.007 381 V HA 0.677 4.797 4.120 0.001 0.000 0.311 381 V C -0.664 175.484 176.094 0.091 0.000 1.120 381 V CA -0.905 61.470 62.300 0.125 0.000 0.980 381 V CB 2.500 34.394 31.823 0.117 0.000 1.033 381 V HN 0.595 nan 8.190 nan 0.000 0.429 382 S N 3.455 119.182 115.700 0.045 0.000 2.565 382 S HA 0.515 4.986 4.470 0.001 0.000 0.276 382 S C -0.226 174.345 174.600 -0.049 0.000 1.326 382 S CA -0.265 57.934 58.200 -0.001 0.000 1.045 382 S CB 1.263 64.469 63.200 0.009 0.000 0.918 382 S HN 1.205 nan 8.310 nan 0.000 0.505 383 V N 0.441 120.279 119.914 -0.126 0.000 2.872 383 V HA 0.467 4.588 4.120 0.001 0.000 0.367 383 V C 0.945 176.986 176.094 -0.090 0.000 1.343 383 V CA -0.390 61.837 62.300 -0.122 0.000 1.219 383 V CB -0.497 31.212 31.823 -0.190 0.000 1.308 383 V HN 1.009 nan 8.190 nan 0.000 0.610 384 G N 0.000 108.767 108.800 -0.055 0.000 5.446 384 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 384 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 384 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 384 G HN 0.000 nan 8.290 nan 0.000 0.925