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 2nx3_1_A DATA FIRST_RESID 3 DATA SEQUENCE KFLVIAGPNA IESEELLLKV GEEIKRLSEK FKEVEFVFKS SFDKANRSSI DATA SEQUENCE HSFRGHGLEY GVKALRKVKE EFGLKITTDI HESWQAEPVA EVADIIQIPA DATA SEQUENCE FLCRQTDLLL AAAKTGRAVN VKKGQFLAPW DTKNVVEKLK FGGAKEIYLT DATA SEQUENCE ERGTTFGYNN LVVDFRSLPI MKQWAKVIYD ATHSVQLPGG LGDKSGGMRE DATA SEQUENCE FIFPLIRAAV AVGCDGVFME THPEPEKALS DAPTALPLSQ LEGIIEAILE DATA SEQUENCE IREVASKYYE TI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.673 176.600 0.121 0.000 0.988 3 K CA 0.000 56.350 56.287 0.104 0.000 0.838 3 K CB 0.000 32.543 32.500 0.071 0.000 1.064 4 F N 3.601 123.541 119.950 -0.017 0.000 2.572 4 F HA 0.301 4.828 4.527 -0.001 0.000 0.370 4 F C -0.181 175.558 175.800 -0.102 0.000 1.103 4 F CA -0.075 57.902 58.000 -0.039 0.000 1.286 4 F CB 0.438 39.406 39.000 -0.052 0.000 1.105 4 F HN 0.478 nan 8.300 nan 0.000 0.583 5 L N 6.367 127.239 121.223 -0.584 0.000 2.275 5 L HA 0.498 4.837 4.340 -0.001 0.000 0.288 5 L C -1.117 175.468 176.870 -0.474 0.000 1.046 5 L CA -0.335 54.244 54.840 -0.435 0.000 0.805 5 L CB 1.263 43.111 42.059 -0.352 0.000 1.193 5 L HN 0.363 nan 8.230 nan 0.000 0.426 6 V N 6.977 126.665 119.914 -0.376 0.000 2.350 6 V HA 0.417 4.537 4.120 -0.001 0.000 0.285 6 V C 0.028 176.030 176.094 -0.153 0.000 1.014 6 V CA -0.434 61.708 62.300 -0.263 0.000 0.831 6 V CB 1.413 33.020 31.823 -0.360 0.000 1.000 6 V HN 0.544 nan 8.190 nan 0.000 0.433 7 I N 4.813 125.289 120.570 -0.158 0.000 2.321 7 I HA 0.767 4.937 4.170 -0.001 0.000 0.291 7 I C 0.347 176.254 176.117 -0.349 0.000 0.998 7 I CA -0.035 61.139 61.300 -0.211 0.000 1.227 7 I CB 1.437 39.318 38.000 -0.200 0.000 1.368 7 I HN 0.691 nan 8.210 nan 0.000 0.466 8 A N 4.609 127.252 122.820 -0.294 0.000 2.587 8 A HA 1.008 5.328 4.320 -0.001 0.000 0.293 8 A C -0.411 176.872 177.584 -0.502 0.000 1.087 8 A CA -0.267 51.556 52.037 -0.357 0.000 0.692 8 A CB 2.022 20.938 19.000 -0.141 0.000 1.291 8 A HN 0.899 nan 8.150 nan 0.000 0.407 9 G N -0.243 108.242 108.800 -0.525 0.000 2.337 9 G HA2 0.518 4.478 3.960 -0.001 0.000 0.298 9 G HA3 0.518 4.478 3.960 -0.001 0.000 0.298 9 G C -3.579 171.078 174.900 -0.406 0.000 1.335 9 G CA -0.231 44.431 45.100 -0.729 0.000 0.875 9 G HN 0.722 nan 8.290 nan 0.000 0.579 10 P HA 0.196 nan 4.420 nan 0.000 0.278 10 P C 0.525 177.805 177.300 -0.033 0.000 1.238 10 P CA -0.184 62.875 63.100 -0.068 0.000 0.794 10 P CB 1.815 33.521 31.700 0.011 0.000 0.955 11 N N 2.251 120.976 118.700 0.042 0.000 2.036 11 N HA -0.157 4.582 4.740 -0.001 0.000 0.195 11 N C 0.458 176.034 175.510 0.110 0.000 1.037 11 N CA 1.704 54.805 53.050 0.085 0.000 0.855 11 N CB -0.188 38.367 38.487 0.113 0.000 1.033 11 N HN 0.594 nan 8.380 nan 0.000 0.423 12 A N -0.622 122.287 122.820 0.150 0.000 2.354 12 A HA 0.555 4.874 4.320 -0.001 0.000 0.321 12 A C -0.513 177.220 177.584 0.248 0.000 1.125 12 A CA -0.677 51.486 52.037 0.209 0.000 0.799 12 A CB 0.944 20.131 19.000 0.312 0.000 1.293 12 A HN 0.248 nan 8.150 nan 0.000 0.452 13 I N 2.106 122.862 120.570 0.310 0.000 2.268 13 I HA 0.035 4.205 4.170 -0.001 0.000 0.298 13 I C 0.855 177.247 176.117 0.457 0.000 1.185 13 I CA 0.260 61.781 61.300 0.369 0.000 1.548 13 I CB -0.308 37.941 38.000 0.414 0.000 1.492 13 I HN 0.855 nan 8.210 nan 0.000 0.711 14 E N 2.519 122.914 120.200 0.326 0.000 2.153 14 E HA -0.122 4.228 4.350 -0.001 0.000 0.194 14 E C 0.560 177.409 176.600 0.415 0.000 0.988 14 E CA 0.859 57.406 56.400 0.244 0.000 0.811 14 E CB 0.137 29.873 29.700 0.060 0.000 0.746 14 E HN 0.720 nan 8.360 nan 0.000 0.466 15 S N -1.685 114.243 115.700 0.381 0.000 2.611 15 S HA 0.115 4.584 4.470 -0.001 0.000 0.270 15 S C 0.136 174.916 174.600 0.301 0.000 1.131 15 S CA -0.900 57.516 58.200 0.361 0.000 0.826 15 S CB 1.461 64.781 63.200 0.200 0.000 1.095 15 S HN 0.066 nan 8.310 nan 0.000 0.461 16 E N 0.463 120.819 120.200 0.260 0.000 2.204 16 E HA -0.138 4.212 4.350 -0.001 0.000 0.194 16 E C 1.571 178.220 176.600 0.082 0.000 0.989 16 E CA 1.185 57.639 56.400 0.090 0.000 0.824 16 E CB -0.068 29.617 29.700 -0.025 0.000 0.756 16 E HN 0.730 nan 8.360 nan 0.000 0.477 17 E N 0.231 120.490 120.200 0.097 0.000 2.072 17 E HA -0.203 4.147 4.350 -0.001 0.000 0.191 17 E C 2.173 178.813 176.600 0.067 0.000 0.985 17 E CA 0.818 57.260 56.400 0.069 0.000 0.801 17 E CB -0.022 29.715 29.700 0.062 0.000 0.750 17 E HN 0.250 nan 8.360 nan 0.000 0.452 18 L N 0.602 121.873 121.223 0.080 0.000 2.093 18 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 18 L C 2.029 178.950 176.870 0.085 0.000 1.085 18 L CA 1.281 56.146 54.840 0.042 0.000 0.755 18 L CB -0.342 41.741 42.059 0.039 0.000 0.904 18 L HN 0.165 nan 8.230 nan 0.000 0.435 19 L N -0.787 120.526 121.223 0.150 0.000 2.093 19 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 19 L C 2.358 179.298 176.870 0.117 0.000 1.085 19 L CA 1.634 56.610 54.840 0.227 0.000 0.755 19 L CB -0.738 41.432 42.059 0.185 0.000 0.904 19 L HN 0.252 nan 8.230 nan 0.000 0.435 20 L N -1.024 120.259 121.223 0.101 0.000 2.156 20 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 20 L C 2.516 179.465 176.870 0.131 0.000 1.095 20 L CA 0.980 55.935 54.840 0.192 0.000 0.770 20 L CB -0.499 41.646 42.059 0.145 0.000 0.914 20 L HN 0.284 nan 8.230 nan 0.000 0.439 21 K N 0.406 120.842 120.400 0.060 0.000 2.025 21 K HA -0.118 4.202 4.320 -0.001 0.000 0.207 21 K C 1.999 178.576 176.600 -0.039 0.000 1.049 21 K CA 1.227 57.516 56.287 0.003 0.000 0.933 21 K CB 0.094 32.584 32.500 -0.016 0.000 0.714 21 K HN 0.043 nan 8.250 nan 0.000 0.438 22 V N 0.752 120.674 119.914 0.012 0.000 2.427 22 V HA -0.124 3.996 4.120 -0.001 0.000 0.248 22 V C 2.394 178.507 176.094 0.033 0.000 1.051 22 V CA 1.997 64.318 62.300 0.035 0.000 1.048 22 V CB -0.788 31.103 31.823 0.114 0.000 0.666 22 V HN 0.608 nan 8.190 nan 0.000 0.456 23 G N -0.171 108.637 108.800 0.013 0.000 2.422 23 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.218 23 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.218 23 G C 1.485 175.771 174.900 -1.024 0.000 1.146 23 G CA 1.072 45.952 45.100 -0.367 0.000 0.769 23 G HN 0.538 nan 8.290 nan 0.000 0.547 24 E N 0.451 120.072 120.200 -0.965 0.000 2.110 24 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 24 E C 2.283 178.591 176.600 -0.488 0.000 0.988 24 E CA 1.529 57.408 56.400 -0.868 0.000 0.804 24 E CB -0.185 29.341 29.700 -0.290 0.000 0.745 24 E HN 0.433 nan 8.360 nan 0.000 0.458 25 E N -0.096 119.910 120.200 -0.322 0.000 2.072 25 E HA -0.089 4.260 4.350 -0.001 0.000 0.190 25 E C 1.829 178.273 176.600 -0.261 0.000 0.982 25 E CA 1.015 57.283 56.400 -0.221 0.000 0.803 25 E CB -0.274 29.340 29.700 -0.142 0.000 0.755 25 E HN 0.285 nan 8.360 nan 0.000 0.453 26 I N 1.064 121.476 120.570 -0.264 0.000 2.286 26 I HA -0.206 3.964 4.170 -0.001 0.000 0.248 26 I C 2.198 178.069 176.117 -0.410 0.000 1.115 26 I CA 1.186 62.303 61.300 -0.305 0.000 1.392 26 I CB -1.222 36.729 38.000 -0.082 0.000 1.065 26 I HN 0.149 nan 8.210 nan 0.000 0.418 27 K N 1.402 121.569 120.400 -0.387 0.000 2.057 27 K HA -0.184 4.136 4.320 -0.001 0.000 0.207 27 K C 2.300 178.758 176.600 -0.237 0.000 1.049 27 K CA 1.420 57.531 56.287 -0.293 0.000 0.931 27 K CB -0.371 31.917 32.500 -0.353 0.000 0.714 27 K HN 0.132 nan 8.250 nan 0.000 0.440 28 R N 0.057 120.411 120.500 -0.242 0.000 2.083 28 R HA -0.092 4.248 4.340 -0.001 0.000 0.237 28 R C 2.223 178.417 176.300 -0.177 0.000 1.137 28 R CA 1.791 57.788 56.100 -0.171 0.000 0.951 28 R CB -0.369 29.843 30.300 -0.145 0.000 0.851 28 R HN 0.230 nan 8.270 nan 0.000 0.434 29 L N 0.592 121.663 121.223 -0.253 0.000 2.083 29 L HA -0.149 4.191 4.340 -0.001 0.000 0.209 29 L C 2.591 179.304 176.870 -0.262 0.000 1.083 29 L CA 1.532 56.241 54.840 -0.217 0.000 0.752 29 L CB -0.484 41.336 42.059 -0.397 0.000 0.899 29 L HN 0.349 nan 8.230 nan 0.000 0.433 30 S N -1.166 114.232 115.700 -0.503 0.000 2.447 30 S HA -0.119 4.350 4.470 -0.001 0.000 0.233 30 S C 1.755 176.412 174.600 0.095 0.000 1.006 30 S CA 0.718 58.874 58.200 -0.074 0.000 0.957 30 S CB -0.159 63.027 63.200 -0.023 0.000 0.773 30 S HN 0.380 nan 8.310 nan 0.000 0.507 31 E N 1.503 121.693 120.200 -0.015 0.000 2.122 31 E HA 0.078 4.428 4.350 -0.001 0.000 0.190 31 E C 1.935 178.507 176.600 -0.047 0.000 0.977 31 E CA 0.650 57.043 56.400 -0.012 0.000 0.820 31 E CB -0.216 29.459 29.700 -0.042 0.000 0.770 31 E HN 0.680 nan 8.360 nan 0.000 0.462 32 K N -0.272 120.054 120.400 -0.123 0.000 2.116 32 K HA -0.015 4.305 4.320 -0.001 0.000 0.203 32 K C -0.021 176.319 176.600 -0.433 0.000 1.052 32 K CA 0.574 56.656 56.287 -0.341 0.000 0.952 32 K CB 0.179 32.354 32.500 -0.540 0.000 0.729 32 K HN -0.075 nan 8.250 nan 0.000 0.446 33 F N 1.591 121.625 119.950 0.141 0.000 2.366 33 F HA 0.319 4.845 4.527 -0.000 0.000 0.328 33 F C 0.480 176.405 175.800 0.208 0.000 1.180 33 F CA -0.648 57.465 58.000 0.188 0.000 1.232 33 F CB 1.172 40.343 39.000 0.284 0.000 1.513 33 F HN -0.187 nan 8.300 nan 0.000 0.540 34 K N 0.627 121.170 120.400 0.237 0.000 2.442 34 K HA -0.132 4.188 4.320 -0.001 0.000 0.198 34 K C 1.703 178.406 176.600 0.171 0.000 1.044 34 K CA 0.983 57.382 56.287 0.188 0.000 0.948 34 K CB 0.105 32.670 32.500 0.108 0.000 0.762 34 K HN 0.503 nan 8.250 nan 0.000 0.472 35 E N 0.713 121.022 120.200 0.183 0.000 2.489 35 E HA -0.014 4.336 4.350 -0.001 0.000 0.193 35 E C 0.163 176.833 176.600 0.117 0.000 1.057 35 E CA 0.249 56.729 56.400 0.134 0.000 0.866 35 E CB 0.155 29.927 29.700 0.120 0.000 0.916 35 E HN -0.075 nan 8.360 nan 0.000 0.500 36 V N 1.562 121.551 119.914 0.124 0.000 2.547 36 V HA 0.239 4.359 4.120 -0.001 0.000 0.299 36 V C -0.179 175.863 176.094 -0.087 0.000 1.040 36 V CA -0.863 61.415 62.300 -0.038 0.000 0.913 36 V CB 1.714 33.382 31.823 -0.260 0.000 0.992 36 V HN 0.166 nan 8.190 nan 0.000 0.449 37 E N 3.101 123.207 120.200 -0.157 0.000 2.081 37 E HA 0.437 4.787 4.350 -0.001 0.000 0.276 37 E C -1.529 174.949 176.600 -0.204 0.000 0.950 37 E CA -0.474 55.882 56.400 -0.074 0.000 0.776 37 E CB 0.709 30.398 29.700 -0.018 0.000 1.094 37 E HN 0.494 nan 8.360 nan 0.000 0.402 38 F N 3.194 123.173 119.950 0.048 0.000 2.394 38 F HA 0.363 4.889 4.527 -0.000 0.000 0.340 38 F C -0.108 175.707 175.800 0.026 0.000 1.105 38 F CA -0.626 57.392 58.000 0.030 0.000 1.124 38 F CB 1.556 40.587 39.000 0.051 0.000 1.145 38 F HN 0.166 nan 8.300 nan 0.000 0.505 39 V N 4.471 124.485 119.914 0.165 0.000 2.483 39 V HA 0.241 4.360 4.120 -0.001 0.000 0.297 39 V C -0.756 175.410 176.094 0.120 0.000 1.027 39 V CA -1.042 61.325 62.300 0.112 0.000 0.855 39 V CB 1.638 33.462 31.823 0.001 0.000 0.995 39 V HN 0.558 nan 8.190 nan 0.000 0.424 40 F N 5.572 125.539 119.950 0.029 0.000 2.438 40 F HA 0.630 5.157 4.527 -0.000 0.000 0.356 40 F C 0.147 175.939 175.800 -0.012 0.000 1.099 40 F CA -0.078 57.923 58.000 0.002 0.000 1.185 40 F CB 0.778 39.793 39.000 0.025 0.000 1.115 40 F HN 0.506 nan 8.300 nan 0.000 0.526 41 K N 4.247 124.331 120.400 -0.527 0.000 2.316 41 K HA 0.693 5.013 4.320 -0.001 0.000 0.251 41 K C -1.646 174.737 176.600 -0.363 0.000 0.934 41 K CA -0.541 55.565 56.287 -0.301 0.000 0.802 41 K CB 2.005 34.329 32.500 -0.293 0.000 1.171 41 K HN 0.518 nan 8.250 nan 0.000 0.426 42 S N 2.058 117.733 115.700 -0.041 0.000 2.570 42 S HA 0.397 4.867 4.470 -0.001 0.000 0.286 42 S C -1.555 173.129 174.600 0.140 0.000 1.143 42 S CA -0.737 57.492 58.200 0.049 0.000 0.921 42 S CB 0.724 64.015 63.200 0.151 0.000 1.108 42 S HN 0.628 nan 8.310 nan 0.000 0.456 43 S N 3.669 119.433 115.700 0.107 0.000 2.537 43 S HA 0.362 4.832 4.470 -0.001 0.000 0.275 43 S C 0.772 175.421 174.600 0.082 0.000 1.272 43 S CA -0.610 57.614 58.200 0.041 0.000 1.050 43 S CB 0.298 63.475 63.200 -0.038 0.000 0.961 43 S HN 0.741 nan 8.310 nan 0.000 0.496 44 F N -0.228 119.812 119.950 0.150 0.000 2.789 44 F HA 0.490 5.017 4.527 -0.001 0.000 0.300 44 F C 0.254 176.095 175.800 0.069 0.000 1.132 44 F CA -0.493 57.594 58.000 0.146 0.000 1.404 44 F CB 0.004 39.091 39.000 0.146 0.000 1.114 44 F HN 0.464 nan 8.300 nan 0.000 0.584 45 D N 0.398 120.493 120.400 -0.508 0.000 2.878 45 D HA 0.215 4.854 4.640 -0.001 0.000 0.211 45 D C -1.597 174.417 176.300 -0.477 0.000 1.271 45 D CA -0.594 53.137 54.000 -0.448 0.000 0.845 45 D CB 1.318 41.846 40.800 -0.453 0.000 1.679 45 D HN -0.153 nan 8.370 nan 0.000 0.536 46 K N 2.813 123.008 120.400 -0.342 0.000 2.257 46 K HA 0.583 4.903 4.320 -0.001 0.000 0.270 46 K C 0.309 176.724 176.600 -0.308 0.000 1.098 46 K CA -0.421 55.715 56.287 -0.252 0.000 0.943 46 K CB 1.101 33.531 32.500 -0.116 0.000 1.316 46 K HN 0.440 nan 8.250 nan 0.000 0.447 47 A N 2.779 125.327 122.820 -0.455 0.000 2.218 47 A HA -0.076 4.244 4.320 -0.001 0.000 0.209 47 A C 0.879 178.381 177.584 -0.136 0.000 1.168 47 A CA 0.426 52.248 52.037 -0.359 0.000 0.804 47 A CB -0.247 18.401 19.000 -0.586 0.000 0.834 47 A HN 0.657 nan 8.150 nan 0.000 0.482 48 N N -0.438 118.218 118.700 -0.072 0.000 2.416 48 N HA 0.068 4.808 4.740 -0.001 0.000 0.267 48 N C -0.495 175.048 175.510 0.054 0.000 1.294 48 N CA -0.475 52.605 53.050 0.050 0.000 0.891 48 N CB 0.029 38.615 38.487 0.166 0.000 1.238 48 N HN -0.009 nan 8.380 nan 0.000 0.508 49 R N 0.360 120.860 120.500 -0.001 0.000 2.734 49 R HA 0.118 4.458 4.340 -0.001 0.000 0.266 49 R C 0.975 177.294 176.300 0.032 0.000 1.044 49 R CA 0.023 56.133 56.100 0.016 0.000 1.128 49 R CB 0.183 30.480 30.300 -0.004 0.000 1.010 49 R HN 0.165 nan 8.270 nan 0.000 0.461 50 S N 0.259 115.986 115.700 0.045 0.000 2.402 50 S HA -0.087 4.383 4.470 -0.001 0.000 0.229 50 S C 1.038 175.641 174.600 0.005 0.000 1.021 50 S CA 0.921 59.144 58.200 0.038 0.000 0.974 50 S CB 0.083 63.312 63.200 0.048 0.000 0.800 50 S HN 0.626 nan 8.310 nan 0.000 0.484 51 S N -0.120 115.580 115.700 -0.001 0.000 2.501 51 S HA 0.441 4.911 4.470 -0.001 0.000 0.301 51 S C 0.588 175.130 174.600 -0.097 0.000 1.096 51 S CA -0.736 57.440 58.200 -0.040 0.000 1.063 51 S CB 1.079 64.289 63.200 0.016 0.000 1.042 51 S HN 0.138 nan 8.310 nan 0.000 0.494 52 I N 3.608 124.043 120.570 -0.225 0.000 2.756 52 I HA -0.012 4.157 4.170 -0.001 0.000 0.262 52 I C 1.344 177.314 176.117 -0.244 0.000 1.225 52 I CA 1.572 62.718 61.300 -0.257 0.000 1.472 52 I CB -0.190 37.612 38.000 -0.330 0.000 1.094 52 I HN 0.735 nan 8.210 nan 0.000 0.454 53 H N -1.009 118.067 119.070 0.011 0.000 2.553 53 H HA 0.341 4.896 4.556 -0.001 0.000 0.265 53 H C 1.116 176.465 175.328 0.035 0.000 0.964 53 H CA 0.044 56.104 56.048 0.020 0.000 1.156 53 H CB -0.166 29.609 29.762 0.022 0.000 1.411 53 H HN 0.217 nan 8.280 nan 0.000 0.558 54 S N 0.958 116.724 115.700 0.110 0.000 2.603 54 S HA 0.086 4.555 4.470 -0.001 0.000 0.268 54 S C -0.054 174.610 174.600 0.108 0.000 1.317 54 S CA -0.678 57.590 58.200 0.113 0.000 1.012 54 S CB 0.766 64.017 63.200 0.084 0.000 0.926 54 S HN 0.211 nan 8.310 nan 0.000 0.539 55 F N 2.114 122.066 119.950 0.002 0.000 2.578 55 F HA 0.124 4.651 4.527 -0.001 0.000 0.376 55 F C 1.306 177.076 175.800 -0.049 0.000 1.085 55 F CA 0.434 58.419 58.000 -0.025 0.000 1.260 55 F CB 0.408 39.392 39.000 -0.027 0.000 1.095 55 F HN 0.579 nan 8.300 nan 0.000 0.573 56 R N 3.060 123.030 120.500 -0.883 0.000 2.167 56 R HA 0.477 4.817 4.340 -0.001 0.000 0.195 56 R C 0.472 176.191 176.300 -0.968 0.000 1.027 56 R CA 0.154 55.846 56.100 -0.679 0.000 1.114 56 R CB 0.299 30.359 30.300 -0.400 0.000 1.075 56 R HN 0.883 nan 8.270 nan 0.000 0.538 57 G N -0.659 107.294 108.800 -1.412 0.000 2.369 57 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.293 57 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.293 57 G C -1.039 173.504 174.900 -0.594 0.000 1.301 57 G CA -0.871 43.658 45.100 -0.951 0.000 0.913 57 G HN 0.216 nan 8.290 nan 0.000 0.540 58 H N 0.386 119.477 119.070 0.036 0.000 2.505 58 H HA 0.452 5.008 4.556 -0.001 0.000 0.289 58 H C 1.361 176.743 175.328 0.090 0.000 1.052 58 H CA 0.778 56.824 56.048 -0.004 0.000 1.156 58 H CB 0.272 29.898 29.762 -0.226 0.000 1.507 58 H HN 1.883 nan 8.280 nan 0.000 0.548 59 G N 0.565 109.504 108.800 0.232 0.000 2.675 59 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.686 59 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.686 59 G C 0.504 175.575 174.900 0.286 0.000 1.215 59 G CA -0.147 45.106 45.100 0.255 0.000 0.777 59 G HN 0.348 nan 8.290 nan 0.000 0.638 60 L N 0.460 121.766 121.223 0.140 0.000 2.017 60 L HA -0.004 4.335 4.340 -0.001 0.000 0.208 60 L C 2.728 179.520 176.870 -0.130 0.000 1.073 60 L CA 2.716 57.373 54.840 -0.306 0.000 0.745 60 L CB -0.247 41.552 42.059 -0.434 0.000 0.894 60 L HN 0.822 nan 8.230 nan 0.000 0.432 61 E N -0.748 119.469 120.200 0.028 0.000 2.070 61 E HA -0.310 4.040 4.350 -0.001 0.000 0.197 61 E C 1.866 178.525 176.600 0.097 0.000 1.004 61 E CA 2.097 58.530 56.400 0.054 0.000 0.805 61 E CB -0.515 29.239 29.700 0.089 0.000 0.744 61 E HN 0.612 nan 8.360 nan 0.000 0.451 62 Y N 0.370 120.706 120.300 0.060 0.000 2.224 62 Y HA -0.125 4.424 4.550 -0.001 0.000 0.289 62 Y C 2.212 178.179 175.900 0.111 0.000 1.146 62 Y CA 1.836 59.990 58.100 0.091 0.000 1.182 62 Y CB -0.546 37.999 38.460 0.141 0.000 0.983 62 Y HN 0.070 nan 8.280 nan 0.000 0.524 63 G N -0.698 108.250 108.800 0.247 0.000 2.402 63 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.216 63 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.216 63 G C 1.679 176.616 174.900 0.061 0.000 1.162 63 G CA 1.222 46.450 45.100 0.214 0.000 0.777 63 G HN 0.344 nan 8.290 nan 0.000 0.539 64 V N 0.635 120.538 119.914 -0.019 0.000 2.407 64 V HA -0.151 3.968 4.120 -0.001 0.000 0.248 64 V C 2.775 178.839 176.094 -0.049 0.000 1.055 64 V CA 2.090 64.367 62.300 -0.040 0.000 1.049 64 V CB -0.338 31.438 31.823 -0.079 0.000 0.662 64 V HN 0.350 nan 8.190 nan 0.000 0.455 65 K N 0.116 120.464 120.400 -0.086 0.000 2.057 65 K HA -0.070 4.250 4.320 -0.001 0.000 0.206 65 K C 2.331 178.834 176.600 -0.161 0.000 1.050 65 K CA 1.355 57.568 56.287 -0.123 0.000 0.935 65 K CB -0.369 32.042 32.500 -0.149 0.000 0.715 65 K HN 0.468 nan 8.250 nan 0.000 0.439 66 A N 1.474 124.163 122.820 -0.218 0.000 1.902 66 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 66 A C 2.117 179.651 177.584 -0.083 0.000 1.181 66 A CA 1.243 53.170 52.037 -0.183 0.000 0.623 66 A CB -0.637 18.261 19.000 -0.170 0.000 0.818 66 A HN 0.145 nan 8.150 nan 0.000 0.443 67 L N -1.117 120.096 121.223 -0.017 0.000 2.056 67 L HA -0.152 4.188 4.340 -0.001 0.000 0.207 67 L C 2.780 179.623 176.870 -0.046 0.000 1.078 67 L CA 1.681 56.527 54.840 0.012 0.000 0.749 67 L CB -0.458 41.660 42.059 0.098 0.000 0.901 67 L HN 0.469 nan 8.230 nan 0.000 0.433 68 R N 0.681 121.151 120.500 -0.051 0.000 2.120 68 R HA -0.217 4.123 4.340 -0.001 0.000 0.234 68 R C 2.269 178.512 176.300 -0.096 0.000 1.123 68 R CA 1.415 57.479 56.100 -0.060 0.000 0.975 68 R CB 0.032 30.300 30.300 -0.053 0.000 0.866 68 R HN 0.054 nan 8.270 nan 0.000 0.446 69 K N 0.006 120.333 120.400 -0.121 0.000 2.097 69 K HA -0.048 4.272 4.320 -0.001 0.000 0.205 69 K C 1.767 178.240 176.600 -0.211 0.000 1.050 69 K CA 1.348 57.540 56.287 -0.158 0.000 0.938 69 K CB -0.152 32.257 32.500 -0.152 0.000 0.718 69 K HN 0.040 nan 8.250 nan 0.000 0.442 70 V N 1.218 121.013 119.914 -0.198 0.000 2.295 70 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 70 V C 2.405 178.417 176.094 -0.137 0.000 1.049 70 V CA 2.162 64.339 62.300 -0.206 0.000 1.024 70 V CB -0.510 31.037 31.823 -0.460 0.000 0.648 70 V HN 0.441 nan 8.190 nan 0.000 0.447 71 K N 0.305 120.640 120.400 -0.109 0.000 2.032 71 K HA -0.278 4.042 4.320 -0.001 0.000 0.209 71 K C 2.270 178.827 176.600 -0.071 0.000 1.048 71 K CA 2.209 58.467 56.287 -0.049 0.000 0.927 71 K CB -0.263 32.223 32.500 -0.023 0.000 0.712 71 K HN 0.616 nan 8.250 nan 0.000 0.441 72 E N 0.516 120.648 120.200 -0.113 0.000 2.047 72 E HA -0.260 4.090 4.350 -0.001 0.000 0.191 72 E C 1.964 178.448 176.600 -0.193 0.000 0.987 72 E CA 1.443 57.768 56.400 -0.125 0.000 0.799 72 E CB -0.050 29.577 29.700 -0.121 0.000 0.752 72 E HN 0.463 nan 8.360 nan 0.000 0.449 73 E N -1.119 118.877 120.200 -0.341 0.000 2.106 73 E HA -0.132 4.218 4.350 -0.001 0.000 0.192 73 E C 1.160 177.383 176.600 -0.628 0.000 0.984 73 E CA 1.086 57.139 56.400 -0.578 0.000 0.806 73 E CB 0.040 29.195 29.700 -0.908 0.000 0.750 73 E HN 0.295 nan 8.360 nan 0.000 0.458 74 F N -1.097 118.800 119.950 -0.089 0.000 2.682 74 F HA 0.368 4.894 4.527 -0.001 0.000 0.308 74 F C 1.283 177.054 175.800 -0.050 0.000 1.093 74 F CA 0.319 58.273 58.000 -0.076 0.000 1.244 74 F CB 0.933 39.870 39.000 -0.105 0.000 1.052 74 F HN 0.083 nan 8.300 nan 0.000 0.573 75 G N 1.687 110.527 108.800 0.066 0.000 2.249 75 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.273 75 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.273 75 G C 0.028 174.978 174.900 0.084 0.000 1.036 75 G CA 0.063 45.197 45.100 0.056 0.000 0.824 75 G HN 0.314 nan 8.290 nan 0.000 0.504 76 L N -0.256 121.027 121.223 0.100 0.000 2.343 76 L HA 0.466 4.805 4.340 -0.001 0.000 0.275 76 L C 0.976 177.909 176.870 0.105 0.000 1.056 76 L CA -1.154 53.756 54.840 0.116 0.000 0.804 76 L CB 0.899 43.039 42.059 0.135 0.000 1.203 76 L HN -0.083 nan 8.230 nan 0.000 0.440 77 K N 2.347 122.820 120.400 0.123 0.000 2.319 77 K HA 0.380 4.700 4.320 -0.001 0.000 0.265 77 K C -0.489 176.193 176.600 0.137 0.000 1.000 77 K CA -0.231 56.120 56.287 0.107 0.000 0.943 77 K CB 1.035 33.592 32.500 0.096 0.000 0.950 77 K HN 0.300 nan 8.250 nan 0.000 0.485 78 I N 0.809 121.449 120.570 0.118 0.000 2.608 78 I HA 0.264 4.433 4.170 -0.001 0.000 0.295 78 I C 0.221 176.407 176.117 0.116 0.000 1.049 78 I CA -0.470 60.921 61.300 0.152 0.000 1.063 78 I CB 1.843 39.922 38.000 0.131 0.000 1.248 78 I HN 0.472 nan 8.210 nan 0.000 0.424 79 T N 3.345 117.975 114.554 0.126 0.000 2.933 79 T HA 0.699 5.048 4.350 -0.001 0.000 0.305 79 T C -0.952 173.815 174.700 0.112 0.000 1.092 79 T CA -0.210 61.944 62.100 0.090 0.000 1.008 79 T CB 1.688 70.586 68.868 0.049 0.000 1.102 79 T HN 0.836 nan 8.240 nan 0.000 0.469 80 T N 2.171 116.790 114.554 0.108 0.000 2.821 80 T HA 0.552 4.901 4.350 -0.001 0.000 0.306 80 T C -1.987 172.748 174.700 0.059 0.000 1.313 80 T CA -0.700 61.475 62.100 0.124 0.000 1.012 80 T CB 1.493 70.503 68.868 0.237 0.000 1.298 80 T HN 0.810 nan 8.240 nan 0.000 0.502 81 D N 2.094 122.481 120.400 -0.023 0.000 2.277 81 D HA 0.585 5.225 4.640 -0.001 0.000 0.250 81 D C 0.219 176.302 176.300 -0.362 0.000 1.032 81 D CA -0.670 53.219 54.000 -0.185 0.000 0.947 81 D CB 1.002 41.661 40.800 -0.234 0.000 1.159 81 D HN 0.788 nan 8.370 nan 0.000 0.460 82 I N -3.122 117.154 120.570 -0.491 0.000 2.957 82 I HA 0.523 4.693 4.170 -0.001 0.000 0.310 82 I C -0.518 175.076 176.117 -0.872 0.000 1.063 82 I CA -1.004 59.984 61.300 -0.518 0.000 1.033 82 I CB 2.152 40.037 38.000 -0.191 0.000 1.230 82 I HN 0.323 nan 8.210 nan 0.000 0.447 83 H N 0.029 119.037 119.070 -0.103 0.000 3.457 83 H HA 0.444 4.999 4.556 -0.001 0.000 0.255 83 H C -0.625 174.663 175.328 -0.067 0.000 1.082 83 H CA -0.249 55.749 56.048 -0.083 0.000 1.189 83 H CB 0.778 30.489 29.762 -0.086 0.000 1.511 83 H HN 0.567 nan 8.280 nan 0.000 0.527 84 E N -0.187 119.969 120.200 -0.073 0.000 2.356 84 E HA 0.280 4.630 4.350 -0.001 0.000 0.275 84 E C 0.030 176.534 176.600 -0.160 0.000 0.904 84 E CA -0.343 56.021 56.400 -0.059 0.000 0.757 84 E CB 2.542 32.274 29.700 0.053 0.000 1.232 84 E HN -0.049 nan 8.360 nan 0.000 0.442 85 S N 1.455 117.154 115.700 -0.002 0.000 2.392 85 S HA -0.172 4.298 4.470 -0.001 0.000 0.232 85 S C 1.514 176.143 174.600 0.047 0.000 1.041 85 S CA 1.786 60.002 58.200 0.027 0.000 1.026 85 S CB -0.241 63.013 63.200 0.091 0.000 0.845 85 S HN 0.728 nan 8.310 nan 0.000 0.465 86 W N 1.698 123.031 121.300 0.055 0.000 2.468 86 W HA -0.072 4.587 4.660 -0.000 0.000 0.262 86 W C 1.166 177.714 176.519 0.048 0.000 1.241 86 W CA 0.643 58.016 57.345 0.046 0.000 1.232 86 W CB -0.755 28.731 29.460 0.043 0.000 1.124 86 W HN 0.412 nan 8.180 nan 0.000 0.597 87 Q N 0.917 120.352 119.800 -0.607 0.000 2.311 87 Q HA 0.014 4.353 4.340 -0.001 0.000 0.203 87 Q C 2.705 178.582 176.000 -0.205 0.000 0.954 87 Q CA 1.176 56.618 55.803 -0.602 0.000 0.885 87 Q CB -0.293 28.013 28.738 -0.720 0.000 0.963 87 Q HN 0.295 nan 8.270 nan 0.000 0.471 88 A N 1.926 124.678 122.820 -0.113 0.000 1.869 88 A HA -0.332 3.987 4.320 -0.001 0.000 0.218 88 A C 1.974 179.551 177.584 -0.011 0.000 1.203 88 A CA 1.989 54.001 52.037 -0.042 0.000 0.638 88 A CB -0.650 18.342 19.000 -0.013 0.000 0.831 88 A HN 0.454 nan 8.150 nan 0.000 0.450 89 E N -0.385 119.826 120.200 0.019 0.000 2.023 89 E HA -0.156 4.193 4.350 -0.001 0.000 0.196 89 E C -0.466 176.147 176.600 0.022 0.000 1.003 89 E CA 1.583 58.002 56.400 0.032 0.000 0.809 89 E CB -0.597 29.137 29.700 0.057 0.000 0.755 89 E HN 0.503 nan 8.360 nan 0.000 0.449 90 P HA -0.140 nan 4.420 nan 0.000 0.216 90 P C 1.595 178.875 177.300 -0.034 0.000 1.150 90 P CA 1.058 64.162 63.100 0.007 0.000 0.837 90 P CB -0.006 31.714 31.700 0.033 0.000 0.786 91 V N 0.954 120.831 119.914 -0.061 0.000 2.407 91 V HA -0.199 3.921 4.120 -0.001 0.000 0.248 91 V C 2.804 178.896 176.094 -0.003 0.000 1.055 91 V CA 2.017 64.287 62.300 -0.050 0.000 1.049 91 V CB -1.652 30.154 31.823 -0.028 0.000 0.662 91 V HN 0.102 nan 8.190 nan 0.000 0.455 92 A N -0.659 122.163 122.820 0.003 0.000 2.076 92 A HA -0.208 4.112 4.320 -0.001 0.000 0.220 92 A C 2.112 179.705 177.584 0.016 0.000 1.160 92 A CA 1.451 53.497 52.037 0.016 0.000 0.653 92 A CB -0.364 18.646 19.000 0.017 0.000 0.801 92 A HN 0.530 nan 8.150 nan 0.000 0.455 93 E N -0.873 119.332 120.200 0.008 0.000 2.204 93 E HA -0.097 4.253 4.350 -0.001 0.000 0.195 93 E C 1.838 178.444 176.600 0.008 0.000 0.990 93 E CA 1.407 57.811 56.400 0.007 0.000 0.821 93 E CB -0.111 29.589 29.700 0.001 0.000 0.750 93 E HN 0.459 nan 8.360 nan 0.000 0.477 94 V N -0.540 119.381 119.914 0.012 0.000 3.359 94 V HA 0.340 4.460 4.120 -0.001 0.000 0.245 94 V C 0.400 176.517 176.094 0.039 0.000 1.247 94 V CA 0.563 62.874 62.300 0.020 0.000 1.145 94 V CB 0.531 32.362 31.823 0.014 0.000 0.906 94 V HN 0.080 nan 8.190 nan 0.000 0.464 95 A N 0.496 123.343 122.820 0.046 0.000 2.450 95 A HA 0.269 4.589 4.320 -0.001 0.000 0.255 95 A C 0.780 178.396 177.584 0.054 0.000 1.096 95 A CA 0.369 52.442 52.037 0.060 0.000 0.778 95 A CB 0.024 19.062 19.000 0.064 0.000 1.031 95 A HN 0.538 nan 8.150 nan 0.000 0.494 96 D N 1.200 121.636 120.400 0.060 0.000 2.240 96 D HA 0.131 4.770 4.640 -0.001 0.000 0.206 96 D C 0.038 176.376 176.300 0.063 0.000 0.963 96 D CA 1.264 55.299 54.000 0.059 0.000 0.863 96 D CB 0.307 41.144 40.800 0.061 0.000 0.973 96 D HN 0.554 nan 8.370 nan 0.000 0.501 97 I N 1.639 122.242 120.570 0.056 0.000 2.478 97 I HA 0.277 4.447 4.170 -0.001 0.000 0.287 97 I C -0.553 175.592 176.117 0.047 0.000 1.042 97 I CA -0.600 60.733 61.300 0.054 0.000 1.067 97 I CB 2.810 40.812 38.000 0.004 0.000 1.233 97 I HN -0.300 nan 8.210 nan 0.000 0.431 98 I N 5.683 126.281 120.570 0.047 0.000 2.325 98 I HA 0.224 4.394 4.170 -0.001 0.000 0.291 98 I C 0.156 176.278 176.117 0.009 0.000 1.019 98 I CA -0.241 61.075 61.300 0.027 0.000 1.302 98 I CB 1.266 39.277 38.000 0.019 0.000 1.401 98 I HN 0.602 nan 8.210 nan 0.000 0.485 99 Q N 6.495 126.286 119.800 -0.015 0.000 2.243 99 Q HA 0.425 4.765 4.340 -0.001 0.000 0.252 99 Q C -1.096 174.840 176.000 -0.106 0.000 0.909 99 Q CA -0.651 55.121 55.803 -0.051 0.000 0.922 99 Q CB 1.445 30.157 28.738 -0.042 0.000 1.215 99 Q HN 0.494 nan 8.270 nan 0.000 0.427 100 I N 6.187 126.693 120.570 -0.107 0.000 2.355 100 I HA 0.343 4.513 4.170 -0.001 0.000 0.288 100 I C -2.206 173.823 176.117 -0.148 0.000 0.999 100 I CA -2.558 58.670 61.300 -0.119 0.000 1.163 100 I CB 1.029 38.988 38.000 -0.069 0.000 1.316 100 I HN 0.526 nan 8.210 nan 0.000 0.454 101 P HA 0.050 nan 4.420 nan 0.000 0.268 101 P C 0.668 177.877 177.300 -0.152 0.000 1.208 101 P CA 0.141 63.134 63.100 -0.178 0.000 0.777 101 P CB 0.921 32.556 31.700 -0.108 0.000 0.875 102 A N 2.486 125.153 122.820 -0.256 0.000 1.892 102 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 102 A C 1.683 179.286 177.584 0.032 0.000 1.188 102 A CA 1.794 53.696 52.037 -0.226 0.000 0.631 102 A CB -1.637 17.138 19.000 -0.376 0.000 0.822 102 A HN 0.508 nan 8.150 nan 0.000 0.447 103 F N -0.291 119.686 119.950 0.046 0.000 2.451 103 F HA 0.030 4.557 4.527 -0.001 0.000 0.299 103 F C 1.595 177.504 175.800 0.182 0.000 1.101 103 F CA 0.372 58.491 58.000 0.199 0.000 1.436 103 F CB -0.543 38.525 39.000 0.114 0.000 1.074 103 F HN 0.109 nan 8.300 nan 0.000 0.553 104 L N -0.570 120.809 121.223 0.261 0.000 2.728 104 L HA 0.088 4.427 4.340 -0.001 0.000 0.238 104 L C 2.000 178.937 176.870 0.111 0.000 1.143 104 L CA -0.025 54.910 54.840 0.159 0.000 0.937 104 L CB -0.739 41.374 42.059 0.089 0.000 1.225 104 L HN 0.222 nan 8.230 nan 0.000 0.507 105 C N -1.044 118.328 119.300 0.120 0.000 2.409 105 C HA -0.068 4.391 4.460 -0.001 0.000 0.288 105 C C 2.153 177.190 174.990 0.077 0.000 1.395 105 C CA 0.224 59.274 59.018 0.054 0.000 1.792 105 C CB -1.085 26.644 27.740 -0.018 0.000 1.847 105 C HN 0.499 nan 8.230 nan 0.000 0.534 106 R N -0.047 120.533 120.500 0.133 0.000 2.432 106 R HA 0.156 4.495 4.340 -0.001 0.000 0.260 106 R C 0.029 176.357 176.300 0.047 0.000 0.935 106 R CA -0.110 56.044 56.100 0.090 0.000 1.080 106 R CB 0.061 30.435 30.300 0.124 0.000 1.155 106 R HN 0.534 nan 8.270 nan 0.000 0.531 107 Q N 1.018 120.847 119.800 0.048 0.000 2.402 107 Q HA 0.078 4.418 4.340 -0.001 0.000 0.238 107 Q C 0.718 176.730 176.000 0.020 0.000 1.126 107 Q CA 0.306 56.127 55.803 0.030 0.000 0.904 107 Q CB 1.149 29.909 28.738 0.038 0.000 1.357 107 Q HN 0.082 nan 8.270 nan 0.000 0.491 108 T N 1.678 116.237 114.554 0.008 0.000 2.620 108 T HA -0.199 4.151 4.350 -0.001 0.000 0.267 108 T C 0.914 175.627 174.700 0.021 0.000 1.044 108 T CA 1.872 63.973 62.100 0.002 0.000 1.161 108 T CB 0.047 68.902 68.868 -0.022 0.000 0.862 108 T HN 0.503 nan 8.240 nan 0.000 0.438 109 D N 0.660 121.076 120.400 0.026 0.000 2.178 109 D HA -0.035 4.604 4.640 -0.001 0.000 0.201 109 D C 2.030 178.354 176.300 0.039 0.000 0.980 109 D CA 0.551 54.575 54.000 0.041 0.000 0.842 109 D CB -0.388 40.440 40.800 0.046 0.000 0.948 109 D HN 0.211 nan 8.370 nan 0.000 0.472 110 L N 0.176 121.415 121.223 0.028 0.000 2.072 110 L HA -0.094 4.246 4.340 -0.001 0.000 0.205 110 L C 2.033 178.909 176.870 0.010 0.000 1.079 110 L CA 1.026 55.873 54.840 0.011 0.000 0.752 110 L CB -0.318 41.741 42.059 -0.000 0.000 0.906 110 L HN -0.084 nan 8.230 nan 0.000 0.436 111 L N -0.876 120.358 121.223 0.019 0.000 2.046 111 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 111 L C 2.359 179.255 176.870 0.044 0.000 1.077 111 L CA 1.745 56.600 54.840 0.024 0.000 0.747 111 L CB -0.822 41.253 42.059 0.026 0.000 0.896 111 L HN 0.217 nan 8.230 nan 0.000 0.432 112 L N -1.384 119.875 121.223 0.061 0.000 2.083 112 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 112 L C 2.645 179.553 176.870 0.063 0.000 1.083 112 L CA 1.101 55.994 54.840 0.088 0.000 0.752 112 L CB -0.851 41.279 42.059 0.119 0.000 0.899 112 L HN 0.280 nan 8.230 nan 0.000 0.433 113 A N 0.181 123.030 122.820 0.048 0.000 1.902 113 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 113 A C 2.545 180.145 177.584 0.026 0.000 1.181 113 A CA 1.756 53.816 52.037 0.038 0.000 0.623 113 A CB -0.630 18.389 19.000 0.032 0.000 0.818 113 A HN 0.397 nan 8.150 nan 0.000 0.443 114 A N -0.167 122.663 122.820 0.017 0.000 1.873 114 A HA 0.194 4.514 4.320 -0.001 0.000 0.215 114 A C 2.509 180.108 177.584 0.025 0.000 1.186 114 A CA 2.022 54.067 52.037 0.013 0.000 0.616 114 A CB -1.044 17.959 19.000 0.005 0.000 0.823 114 A HN 1.071 nan 8.150 nan 0.000 0.442 115 A N -0.392 122.447 122.820 0.032 0.000 1.972 115 A HA -0.159 4.161 4.320 -0.001 0.000 0.219 115 A C 2.104 179.702 177.584 0.024 0.000 1.169 115 A CA 1.890 53.947 52.037 0.033 0.000 0.635 115 A CB -0.430 18.596 19.000 0.043 0.000 0.810 115 A HN 0.527 nan 8.150 nan 0.000 0.446 116 K N -0.024 120.392 120.400 0.025 0.000 2.283 116 K HA -0.124 4.196 4.320 -0.001 0.000 0.202 116 K C 1.861 178.471 176.600 0.017 0.000 1.048 116 K CA 1.632 57.929 56.287 0.017 0.000 0.948 116 K CB -0.245 32.269 32.500 0.024 0.000 0.742 116 K HN 0.670 nan 8.250 nan 0.000 0.458 117 T N -3.305 111.261 114.554 0.021 0.000 3.035 117 T HA 0.047 4.396 4.350 -0.001 0.000 0.268 117 T C 1.437 176.148 174.700 0.019 0.000 1.109 117 T CA 0.942 63.054 62.100 0.020 0.000 1.119 117 T CB -0.125 68.755 68.868 0.021 0.000 0.900 117 T HN 0.370 nan 8.240 nan 0.000 0.503 118 G N 1.330 110.141 108.800 0.019 0.000 2.176 118 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.253 118 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.253 118 G C 0.246 175.162 174.900 0.027 0.000 0.979 118 G CA -0.131 44.980 45.100 0.018 0.000 0.641 118 G HN 0.618 nan 8.290 nan 0.000 0.530 119 R N 0.522 121.042 120.500 0.033 0.000 2.549 119 R HA 0.765 5.105 4.340 -0.001 0.000 0.267 119 R C 0.842 177.177 176.300 0.059 0.000 1.045 119 R CA 0.112 56.240 56.100 0.046 0.000 1.115 119 R CB 0.441 30.768 30.300 0.044 0.000 1.121 119 R HN 0.652 nan 8.270 nan 0.000 0.543 120 A N 0.890 123.761 122.820 0.086 0.000 2.406 120 A HA 0.398 4.717 4.320 -0.001 0.000 0.243 120 A C -0.268 177.392 177.584 0.127 0.000 1.082 120 A CA -0.284 51.829 52.037 0.127 0.000 0.786 120 A CB 0.495 19.630 19.000 0.225 0.000 1.029 120 A HN 0.344 nan 8.150 nan 0.000 0.495 121 V N 1.952 121.954 119.914 0.147 0.000 2.588 121 V HA 0.399 4.518 4.120 -0.001 0.000 0.304 121 V C -0.562 175.639 176.094 0.179 0.000 1.042 121 V CA -0.839 61.532 62.300 0.117 0.000 0.877 121 V CB 1.852 33.714 31.823 0.065 0.000 0.996 121 V HN 0.922 nan 8.190 nan 0.000 0.425 122 N N 3.402 122.175 118.700 0.121 0.000 2.443 122 N HA 0.491 5.231 4.740 -0.001 0.000 0.269 122 N C -1.197 174.321 175.510 0.013 0.000 0.985 122 N CA -0.266 52.852 53.050 0.113 0.000 0.921 122 N CB 1.880 40.384 38.487 0.029 0.000 1.195 122 N HN 0.390 nan 8.380 nan 0.000 0.492 123 V N 4.285 124.204 119.914 0.009 0.000 2.370 123 V HA 0.342 4.462 4.120 -0.001 0.000 0.279 123 V C 0.269 176.304 176.094 -0.097 0.000 1.029 123 V CA -0.811 61.462 62.300 -0.045 0.000 0.870 123 V CB 1.056 32.865 31.823 -0.025 0.000 0.984 123 V HN 0.464 nan 8.190 nan 0.000 0.451 124 K N 4.000 124.304 120.400 -0.161 0.000 2.339 124 K HA 0.191 4.511 4.320 -0.001 0.000 0.286 124 K C 0.070 176.545 176.600 -0.208 0.000 1.050 124 K CA -0.235 55.913 56.287 -0.231 0.000 0.956 124 K CB 0.792 33.104 32.500 -0.314 0.000 0.990 124 K HN 0.610 nan 8.250 nan 0.000 0.475 125 K N 1.693 121.968 120.400 -0.208 0.000 2.383 125 K HA 0.088 4.407 4.320 -0.001 0.000 0.286 125 K C 0.321 176.719 176.600 -0.336 0.000 1.051 125 K CA -0.121 56.027 56.287 -0.232 0.000 0.974 125 K CB 0.433 32.815 32.500 -0.197 0.000 0.968 125 K HN 0.700 nan 8.250 nan 0.000 0.475 126 G N 3.079 111.587 108.800 -0.486 0.000 2.484 126 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.235 126 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.235 126 G C 0.148 174.586 174.900 -0.771 0.000 1.282 126 G CA -0.410 44.183 45.100 -0.845 0.000 0.857 126 G HN 0.799 nan 8.290 nan 0.000 0.571 127 Q N 0.468 119.975 119.800 -0.489 0.000 2.500 127 Q HA 0.000 4.340 4.340 -0.001 0.000 0.213 127 Q C 1.449 177.378 176.000 -0.119 0.000 0.974 127 Q CA 1.129 56.822 55.803 -0.183 0.000 0.918 127 Q CB -0.145 28.633 28.738 0.067 0.000 0.980 127 Q HN 0.798 nan 8.270 nan 0.000 0.505 128 F N -3.223 116.737 119.950 0.016 0.000 2.678 128 F HA 0.382 4.909 4.527 -0.001 0.000 0.305 128 F C 0.140 175.913 175.800 -0.045 0.000 1.090 128 F CA -0.954 57.041 58.000 -0.008 0.000 1.272 128 F CB 0.090 39.090 39.000 -0.000 0.000 1.060 128 F HN -0.139 nan 8.300 nan 0.000 0.576 129 L N 2.017 123.048 121.223 -0.320 0.000 2.307 129 L HA 0.760 5.100 4.340 -0.001 0.000 0.282 129 L C 0.184 176.892 176.870 -0.271 0.000 1.051 129 L CA -1.120 53.588 54.840 -0.220 0.000 0.804 129 L CB 1.146 43.006 42.059 -0.331 0.000 1.197 129 L HN 0.214 nan 8.230 nan 0.000 0.431 130 A N 5.879 128.497 122.820 -0.337 0.000 2.316 130 A HA 0.553 4.872 4.320 -0.001 0.000 0.284 130 A C -1.819 175.317 177.584 -0.747 0.000 1.115 130 A CA -1.169 50.453 52.037 -0.692 0.000 0.812 130 A CB 0.034 18.453 19.000 -0.970 0.000 1.064 130 A HN 0.747 nan 8.150 nan 0.000 0.489 131 P HA -0.206 nan 4.420 nan 0.000 0.216 131 P C 0.958 178.248 177.300 -0.016 0.000 1.154 131 P CA 2.281 65.186 63.100 -0.325 0.000 0.865 131 P CB -0.120 31.444 31.700 -0.227 0.000 0.789 132 W N -0.677 120.760 121.300 0.229 0.000 2.595 132 W HA 0.016 4.676 4.660 -0.000 0.000 0.257 132 W C 1.023 177.535 176.519 -0.012 0.000 1.267 132 W CA 0.527 58.041 57.345 0.281 0.000 1.300 132 W CB -1.766 27.825 29.460 0.219 0.000 1.120 132 W HN -0.118 nan 8.180 nan 0.000 0.618 133 D N 0.995 121.328 120.400 -0.111 0.000 2.310 133 D HA -0.141 4.498 4.640 -0.001 0.000 0.212 133 D C 2.165 178.385 176.300 -0.133 0.000 0.965 133 D CA 2.068 56.019 54.000 -0.082 0.000 0.879 133 D CB -0.602 40.141 40.800 -0.096 0.000 0.921 133 D HN 0.387 nan 8.370 nan 0.000 0.510 134 T N -1.646 112.839 114.554 -0.115 0.000 3.035 134 T HA -0.090 4.260 4.350 -0.001 0.000 0.268 134 T C 1.740 176.290 174.700 -0.250 0.000 1.109 134 T CA 0.675 62.721 62.100 -0.089 0.000 1.119 134 T CB 0.083 69.000 68.868 0.082 0.000 0.900 134 T HN 0.080 nan 8.240 nan 0.000 0.503 135 K N 1.448 121.426 120.400 -0.704 0.000 2.063 135 K HA -0.145 4.174 4.320 -0.001 0.000 0.208 135 K C 2.128 178.454 176.600 -0.457 0.000 1.048 135 K CA 1.558 57.232 56.287 -1.022 0.000 0.928 135 K CB -0.208 31.345 32.500 -1.577 0.000 0.713 135 K HN 0.280 nan 8.250 nan 0.000 0.442 136 N N 0.502 119.017 118.700 -0.309 0.000 2.166 136 N HA -0.145 4.595 4.740 -0.001 0.000 0.186 136 N C 1.848 177.287 175.510 -0.119 0.000 1.019 136 N CA 1.201 54.146 53.050 -0.176 0.000 0.856 136 N CB -0.243 38.170 38.487 -0.123 0.000 0.993 136 N HN 0.035 nan 8.380 nan 0.000 0.426 137 V N 1.223 121.073 119.914 -0.107 0.000 2.255 137 V HA -0.193 3.926 4.120 -0.001 0.000 0.247 137 V C 2.529 178.604 176.094 -0.033 0.000 1.051 137 V CA 1.310 63.578 62.300 -0.053 0.000 1.018 137 V CB -0.587 31.213 31.823 -0.039 0.000 0.641 137 V HN 0.053 nan 8.190 nan 0.000 0.445 138 V N -0.026 119.864 119.914 -0.040 0.000 2.332 138 V HA -0.316 3.804 4.120 -0.001 0.000 0.248 138 V C 2.462 178.555 176.094 -0.002 0.000 1.055 138 V CA 2.382 64.682 62.300 -0.001 0.000 1.038 138 V CB -0.661 31.185 31.823 0.038 0.000 0.651 138 V HN 0.710 nan 8.190 nan 0.000 0.450 139 E N 0.233 120.409 120.200 -0.041 0.000 2.110 139 E HA -0.266 4.083 4.350 -0.001 0.000 0.193 139 E C 2.249 178.872 176.600 0.038 0.000 0.988 139 E CA 1.427 57.820 56.400 -0.011 0.000 0.804 139 E CB -0.042 29.624 29.700 -0.058 0.000 0.745 139 E HN 0.591 nan 8.360 nan 0.000 0.458 140 K N 0.168 120.574 120.400 0.009 0.000 2.057 140 K HA -0.103 4.217 4.320 -0.001 0.000 0.206 140 K C 2.294 178.966 176.600 0.119 0.000 1.050 140 K CA 1.182 57.490 56.287 0.036 0.000 0.935 140 K CB -0.096 32.398 32.500 -0.009 0.000 0.715 140 K HN 0.190 nan 8.250 nan 0.000 0.439 141 L N 1.088 122.355 121.223 0.074 0.000 2.046 141 L HA -0.221 4.119 4.340 -0.001 0.000 0.208 141 L C 2.302 179.222 176.870 0.083 0.000 1.077 141 L CA 1.440 56.324 54.840 0.074 0.000 0.747 141 L CB -0.315 41.770 42.059 0.043 0.000 0.896 141 L HN 0.140 nan 8.230 nan 0.000 0.432 142 K N -0.598 119.851 120.400 0.081 0.000 2.097 142 K HA -0.203 4.117 4.320 -0.001 0.000 0.206 142 K C 2.054 178.705 176.600 0.086 0.000 1.049 142 K CA 1.468 57.794 56.287 0.066 0.000 0.933 142 K CB -0.258 32.277 32.500 0.058 0.000 0.717 142 K HN 0.118 nan 8.250 nan 0.000 0.442 143 F N 1.138 121.085 119.950 -0.006 0.000 2.161 143 F HA -0.125 4.402 4.527 -0.001 0.000 0.300 143 F C 1.862 177.662 175.800 0.000 0.000 1.089 143 F CA 1.689 59.687 58.000 -0.004 0.000 1.282 143 F CB -0.346 38.650 39.000 -0.006 0.000 1.010 143 F HN -0.019 nan 8.300 nan 0.000 0.485 144 G N -1.063 107.836 108.800 0.165 0.000 2.744 144 G HA2 0.245 4.205 3.960 -0.001 0.000 0.211 144 G HA3 0.245 4.205 3.960 -0.001 0.000 0.211 144 G C 1.296 176.177 174.900 -0.033 0.000 1.143 144 G CA 0.412 45.550 45.100 0.062 0.000 0.788 144 G HN 1.023 nan 8.290 nan 0.000 0.534 145 G N -1.615 107.158 108.800 -0.045 0.000 2.163 145 G HA2 0.161 4.120 3.960 -0.001 0.000 0.213 145 G HA3 0.161 4.120 3.960 -0.001 0.000 0.213 145 G C 0.438 175.331 174.900 -0.011 0.000 0.991 145 G CA 0.112 45.185 45.100 -0.044 0.000 0.653 145 G HN 1.260 nan 8.290 nan 0.000 0.518 146 A N -0.095 122.730 122.820 0.008 0.000 2.440 146 A HA 0.717 5.037 4.320 -0.001 0.000 0.251 146 A C 1.097 178.683 177.584 0.003 0.000 1.089 146 A CA 1.032 53.077 52.037 0.013 0.000 0.779 146 A CB 0.429 19.444 19.000 0.024 0.000 1.022 146 A HN 0.398 nan 8.150 nan 0.000 0.492 147 K N 0.559 120.959 120.400 -0.000 0.000 2.399 147 K HA 0.120 4.440 4.320 -0.001 0.000 0.196 147 K C 0.226 176.809 176.600 -0.029 0.000 1.117 147 K CA 0.349 56.630 56.287 -0.009 0.000 0.965 147 K CB 0.679 33.177 32.500 -0.004 0.000 0.983 147 K HN 0.792 nan 8.250 nan 0.000 0.531 148 E N 1.852 122.036 120.200 -0.028 0.000 2.145 148 E HA 0.337 4.686 4.350 -0.001 0.000 0.262 148 E C -1.319 175.213 176.600 -0.114 0.000 0.883 148 E CA -0.297 56.055 56.400 -0.081 0.000 0.748 148 E CB 0.781 30.483 29.700 0.003 0.000 1.140 148 E HN 0.056 nan 8.360 nan 0.000 0.417 149 I N 4.258 124.675 120.570 -0.254 0.000 2.545 149 I HA 0.377 4.546 4.170 -0.001 0.000 0.292 149 I C -1.148 174.719 176.117 -0.416 0.000 1.040 149 I CA -0.888 60.293 61.300 -0.197 0.000 1.068 149 I CB 1.387 39.343 38.000 -0.073 0.000 1.251 149 I HN 0.505 nan 8.210 nan 0.000 0.424 150 Y N 5.328 125.632 120.300 0.006 0.000 2.499 150 Y HA 0.673 5.223 4.550 -0.001 0.000 0.347 150 Y C -0.547 175.346 175.900 -0.012 0.000 0.987 150 Y CA -0.828 57.268 58.100 -0.006 0.000 1.044 150 Y CB 1.991 40.441 38.460 -0.018 0.000 1.245 150 Y HN 0.256 nan 8.280 nan 0.000 0.461 151 L N 2.303 123.609 121.223 0.140 0.000 2.381 151 L HA 0.568 4.908 4.340 -0.001 0.000 0.274 151 L C -0.842 176.047 176.870 0.032 0.000 0.988 151 L CA -0.516 54.361 54.840 0.062 0.000 0.824 151 L CB 2.175 44.274 42.059 0.066 0.000 1.263 151 L HN 0.661 nan 8.230 nan 0.000 0.410 152 T N 1.259 115.789 114.554 -0.041 0.000 2.779 152 T HA 0.231 4.581 4.350 -0.001 0.000 0.280 152 T C -0.381 174.246 174.700 -0.122 0.000 0.987 152 T CA -0.451 61.592 62.100 -0.095 0.000 0.966 152 T CB 1.624 70.363 68.868 -0.214 0.000 0.933 152 T HN 0.400 nan 8.240 nan 0.000 0.442 153 E N 2.721 122.881 120.200 -0.067 0.000 2.223 153 E HA 0.245 4.595 4.350 -0.001 0.000 0.282 153 E C 0.570 177.090 176.600 -0.133 0.000 1.046 153 E CA -0.486 55.874 56.400 -0.065 0.000 0.857 153 E CB 0.382 30.110 29.700 0.047 0.000 1.055 153 E HN 0.679 nan 8.360 nan 0.000 0.409 154 R N 3.160 123.554 120.500 -0.175 0.000 2.616 154 R HA 0.494 4.834 4.340 -0.001 0.000 0.427 154 R C 0.222 176.440 176.300 -0.137 0.000 1.030 154 R CA -0.195 55.788 56.100 -0.195 0.000 1.133 154 R CB 0.143 30.287 30.300 -0.259 0.000 1.444 154 R HN 0.620 nan 8.270 nan 0.000 0.578 155 G N 0.160 108.883 108.800 -0.128 0.000 2.662 155 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.686 155 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.686 155 G C -0.902 173.927 174.900 -0.117 0.000 1.271 155 G CA -0.457 44.575 45.100 -0.113 0.000 0.816 155 G HN 0.138 nan 8.290 nan 0.000 0.608 156 T N 0.821 115.320 114.554 -0.091 0.000 2.893 156 T HA 0.627 4.977 4.350 -0.001 0.000 0.293 156 T C 0.378 175.095 174.700 0.029 0.000 1.027 156 T CA 0.006 62.069 62.100 -0.062 0.000 0.988 156 T CB 1.663 70.477 68.868 -0.091 0.000 1.043 156 T HN 0.895 nan 8.240 nan 0.000 0.461 157 T N 3.306 117.899 114.554 0.065 0.000 2.778 157 T HA 0.123 4.472 4.350 -0.001 0.000 0.282 157 T C -0.714 174.093 174.700 0.179 0.000 0.983 157 T CA 0.544 62.715 62.100 0.117 0.000 1.193 157 T CB -0.526 68.409 68.868 0.112 0.000 0.938 157 T HN 0.385 nan 8.240 nan 0.000 0.523 158 F N 4.197 124.133 119.950 -0.023 0.000 2.552 158 F HA 0.530 5.057 4.527 -0.001 0.000 0.369 158 F C 0.760 176.524 175.800 -0.060 0.000 1.112 158 F CA -0.127 57.846 58.000 -0.043 0.000 1.129 158 F CB -0.076 38.902 39.000 -0.036 0.000 1.360 158 F HN 0.911 nan 8.300 nan 0.000 0.473 159 G N 3.147 111.734 108.800 -0.355 0.000 2.598 159 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.244 159 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.244 159 G C -1.310 173.423 174.900 -0.277 0.000 1.302 159 G CA -0.384 44.449 45.100 -0.445 0.000 0.903 159 G HN 0.518 nan 8.290 nan 0.000 0.575 160 Y N 1.308 121.578 120.300 -0.051 0.000 2.334 160 Y HA 0.465 5.015 4.550 -0.000 0.000 0.328 160 Y C 1.352 177.263 175.900 0.018 0.000 1.130 160 Y CA -0.049 58.047 58.100 -0.007 0.000 1.163 160 Y CB 1.071 39.524 38.460 -0.011 0.000 1.207 160 Y HN 0.789 nan 8.280 nan 0.000 0.471 161 N N 0.928 119.761 118.700 0.222 0.000 2.735 161 N HA -0.289 4.451 4.740 -0.001 0.000 0.248 161 N C -1.268 174.321 175.510 0.133 0.000 1.083 161 N CA 0.577 53.717 53.050 0.150 0.000 0.703 161 N CB -0.924 37.635 38.487 0.121 0.000 1.005 161 N HN 0.540 nan 8.380 nan 0.000 0.550 162 N N -0.032 118.752 118.700 0.140 0.000 2.504 162 N HA 0.601 5.341 4.740 -0.001 0.000 0.268 162 N C -1.770 173.842 175.510 0.170 0.000 1.184 162 N CA -0.506 52.634 53.050 0.149 0.000 0.875 162 N CB 1.330 39.915 38.487 0.164 0.000 1.630 162 N HN 0.114 nan 8.380 nan 0.000 0.486 163 L N 1.048 122.354 121.223 0.138 0.000 2.354 163 L HA 0.763 5.102 4.340 -0.001 0.000 0.264 163 L C -0.642 176.238 176.870 0.017 0.000 1.008 163 L CA -1.214 53.681 54.840 0.092 0.000 0.819 163 L CB 2.171 44.258 42.059 0.046 0.000 1.339 163 L HN 0.275 nan 8.230 nan 0.000 0.420 164 V N 2.089 121.952 119.914 -0.085 0.000 2.876 164 V HA 0.556 4.676 4.120 -0.001 0.000 0.312 164 V C -0.856 175.098 176.094 -0.233 0.000 1.085 164 V CA -0.517 61.630 62.300 -0.255 0.000 0.945 164 V CB 2.729 34.171 31.823 -0.637 0.000 1.017 164 V HN 0.406 nan 8.190 nan 0.000 0.428 165 V N 4.714 124.469 119.914 -0.264 0.000 2.350 165 V HA 0.397 4.517 4.120 -0.001 0.000 0.276 165 V C -0.279 175.551 176.094 -0.440 0.000 1.028 165 V CA -0.480 61.584 62.300 -0.394 0.000 0.860 165 V CB 1.453 32.923 31.823 -0.587 0.000 0.990 165 V HN 0.887 nan 8.190 nan 0.000 0.453 166 D N 3.988 124.170 120.400 -0.362 0.000 2.456 166 D HA 0.241 4.881 4.640 -0.001 0.000 0.219 166 D C 0.626 176.783 176.300 -0.239 0.000 1.126 166 D CA -0.404 53.461 54.000 -0.225 0.000 0.890 166 D CB 0.650 41.357 40.800 -0.155 0.000 1.025 166 D HN 0.388 nan 8.370 nan 0.000 0.511 167 F N 2.014 121.913 119.950 -0.085 0.000 2.583 167 F HA 0.017 4.544 4.527 -0.001 0.000 0.297 167 F C 2.246 178.008 175.800 -0.063 0.000 1.131 167 F CA 0.460 58.406 58.000 -0.090 0.000 1.467 167 F CB 0.003 38.934 39.000 -0.115 0.000 1.097 167 F HN 0.288 nan 8.300 nan 0.000 0.586 168 R N -0.400 120.149 120.500 0.082 0.000 2.189 168 R HA -0.120 4.220 4.340 -0.001 0.000 0.223 168 R C 2.487 178.811 176.300 0.039 0.000 1.092 168 R CA 1.233 57.373 56.100 0.067 0.000 0.989 168 R CB -0.436 29.912 30.300 0.080 0.000 0.876 168 R HN 0.340 nan 8.270 nan 0.000 0.457 169 S N 0.473 116.167 115.700 -0.010 0.000 2.402 169 S HA -0.099 4.371 4.470 -0.001 0.000 0.229 169 S C 1.850 176.435 174.600 -0.025 0.000 1.021 169 S CA 0.663 58.841 58.200 -0.035 0.000 0.974 169 S CB -0.118 63.024 63.200 -0.098 0.000 0.800 169 S HN 0.057 nan 8.310 nan 0.000 0.484 170 L N 2.581 123.801 121.223 -0.004 0.000 1.970 170 L HA 0.073 4.413 4.340 -0.001 0.000 0.212 170 L C -0.541 176.298 176.870 -0.053 0.000 1.071 170 L CA 1.870 56.706 54.840 -0.007 0.000 0.751 170 L CB -1.866 40.215 42.059 0.038 0.000 0.889 170 L HN 0.236 nan 8.230 nan 0.000 0.432 171 P HA -0.121 nan 4.420 nan 0.000 0.217 171 P C 2.090 179.303 177.300 -0.144 0.000 1.150 171 P CA 1.341 64.391 63.100 -0.084 0.000 0.832 171 P CB 0.068 31.742 31.700 -0.043 0.000 0.787 172 I N -1.618 118.884 120.570 -0.113 0.000 2.142 172 I HA -0.238 3.932 4.170 -0.001 0.000 0.240 172 I C 2.340 178.177 176.117 -0.466 0.000 1.078 172 I CA 1.674 62.861 61.300 -0.189 0.000 1.343 172 I CB -0.566 37.457 38.000 0.038 0.000 1.046 172 I HN -0.096 nan 8.210 nan 0.000 0.405 173 M N -0.036 119.424 119.600 -0.233 0.000 2.319 173 M HA -0.159 4.321 4.480 -0.001 0.000 0.265 173 M C 2.140 178.296 176.300 -0.241 0.000 1.068 173 M CA 1.187 56.392 55.300 -0.159 0.000 1.118 173 M CB -0.334 32.291 32.600 0.042 0.000 1.395 173 M HN -0.001 nan 8.290 nan 0.000 0.435 174 K N 1.006 121.263 120.400 -0.239 0.000 2.360 174 K HA -0.152 4.167 4.320 -0.001 0.000 0.201 174 K C 1.705 178.134 176.600 -0.284 0.000 1.046 174 K CA 1.238 57.408 56.287 -0.195 0.000 0.945 174 K CB -0.004 32.404 32.500 -0.153 0.000 0.750 174 K HN 0.430 nan 8.250 nan 0.000 0.464 175 Q N -1.427 118.034 119.800 -0.565 0.000 2.291 175 Q HA -0.118 4.222 4.340 -0.001 0.000 0.205 175 Q C 0.837 176.521 176.000 -0.527 0.000 0.970 175 Q CA 1.023 56.429 55.803 -0.661 0.000 0.876 175 Q CB 0.057 28.150 28.738 -1.075 0.000 0.935 175 Q HN 0.455 nan 8.270 nan 0.000 0.455 176 W N -1.004 120.298 121.300 0.003 0.000 2.865 176 W HA 0.627 5.287 4.660 -0.001 0.000 0.300 176 W C 0.407 176.910 176.519 -0.028 0.000 1.096 176 W CA 0.105 57.447 57.345 -0.005 0.000 1.524 176 W CB 0.559 30.022 29.460 0.005 0.000 0.991 176 W HN -0.067 nan 8.180 nan 0.000 0.571 177 A N 0.468 123.347 122.820 0.098 0.000 2.540 177 A HA 0.497 4.816 4.320 -0.001 0.000 0.291 177 A C -0.968 176.592 177.584 -0.041 0.000 1.083 177 A CA -0.892 51.155 52.037 0.016 0.000 0.650 177 A CB 0.792 19.818 19.000 0.043 0.000 1.292 177 A HN -0.114 nan 8.150 nan 0.000 0.435 178 K N 0.134 120.467 120.400 -0.113 0.000 2.295 178 K HA 0.505 4.825 4.320 -0.001 0.000 0.270 178 K C -0.878 175.743 176.600 0.036 0.000 1.011 178 K CA -0.088 56.156 56.287 -0.072 0.000 0.953 178 K CB 1.128 33.523 32.500 -0.174 0.000 0.956 178 K HN 0.373 nan 8.250 nan 0.000 0.477 179 V N 4.795 124.739 119.914 0.051 0.000 2.495 179 V HA 0.359 4.479 4.120 -0.001 0.000 0.298 179 V C -0.305 175.833 176.094 0.074 0.000 1.031 179 V CA -0.859 61.479 62.300 0.063 0.000 0.871 179 V CB 1.452 33.288 31.823 0.022 0.000 0.988 179 V HN 0.581 nan 8.190 nan 0.000 0.432 180 I N 4.232 124.848 120.570 0.077 0.000 2.530 180 I HA 0.395 4.565 4.170 -0.001 0.000 0.297 180 I C -0.890 175.293 176.117 0.110 0.000 1.011 180 I CA -0.825 60.507 61.300 0.054 0.000 1.107 180 I CB 1.817 39.819 38.000 0.002 0.000 1.285 180 I HN 0.670 nan 8.210 nan 0.000 0.436 181 Y N 4.764 125.085 120.300 0.035 0.000 2.331 181 Y HA 0.328 4.878 4.550 -0.000 0.000 0.338 181 Y C -0.095 175.858 175.900 0.088 0.000 0.976 181 Y CA -0.991 57.142 58.100 0.056 0.000 1.137 181 Y CB 0.868 39.410 38.460 0.136 0.000 1.172 181 Y HN 0.503 nan 8.280 nan 0.000 0.478 182 D N 5.289 125.355 120.400 -0.556 0.000 2.422 182 D HA 0.222 4.862 4.640 -0.001 0.000 0.227 182 D C 0.681 176.518 176.300 -0.771 0.000 1.190 182 D CA 0.376 54.113 54.000 -0.438 0.000 0.905 182 D CB 1.175 41.718 40.800 -0.427 0.000 1.034 182 D HN 0.807 nan 8.370 nan 0.000 0.507 183 A N 3.122 125.614 122.820 -0.546 0.000 2.067 183 A HA -0.093 4.226 4.320 -0.001 0.000 0.219 183 A C 1.978 179.497 177.584 -0.108 0.000 1.158 183 A CA 1.201 53.039 52.037 -0.332 0.000 0.661 183 A CB -0.037 19.004 19.000 0.068 0.000 0.801 183 A HN 0.559 nan 8.150 nan 0.000 0.452 184 T N -1.115 113.386 114.554 -0.088 0.000 2.852 184 T HA -0.020 4.329 4.350 -0.001 0.000 0.256 184 T C 1.665 176.208 174.700 -0.261 0.000 1.038 184 T CA 1.668 63.675 62.100 -0.155 0.000 1.141 184 T CB -0.339 68.403 68.868 -0.211 0.000 0.869 184 T HN 0.718 nan 8.240 nan 0.000 0.439 185 H N 0.543 119.574 119.070 -0.065 0.000 2.512 185 H HA 0.270 4.826 4.556 -0.001 0.000 0.279 185 H C 2.389 177.666 175.328 -0.085 0.000 0.999 185 H CA 0.605 56.602 56.048 -0.086 0.000 1.283 185 H CB 0.028 29.698 29.762 -0.152 0.000 1.421 185 H HN 0.155 nan 8.280 nan 0.000 0.554 186 S N 0.299 115.978 115.700 -0.034 0.000 2.469 186 S HA -0.087 4.383 4.470 -0.001 0.000 0.238 186 S C 1.690 176.318 174.600 0.047 0.000 0.998 186 S CA 1.169 59.361 58.200 -0.014 0.000 0.957 186 S CB -0.076 63.118 63.200 -0.009 0.000 0.764 186 S HN 0.454 nan 8.310 nan 0.000 0.514 187 V N -0.611 119.341 119.914 0.063 0.000 3.214 187 V HA 0.354 4.474 4.120 -0.001 0.000 0.330 187 V C 0.130 176.279 176.094 0.091 0.000 1.403 187 V CA -0.557 61.809 62.300 0.111 0.000 1.143 187 V CB -0.419 31.514 31.823 0.182 0.000 1.098 187 V HN 0.289 nan 8.190 nan 0.000 0.463 188 Q N 1.369 121.206 119.800 0.062 0.000 2.299 188 Q HA 0.527 4.866 4.340 -0.001 0.000 0.246 188 Q C -1.023 175.028 176.000 0.084 0.000 0.935 188 Q CA -0.563 55.279 55.803 0.065 0.000 0.887 188 Q CB 1.557 30.342 28.738 0.079 0.000 1.223 188 Q HN 0.662 nan 8.270 nan 0.000 0.439 189 L N 5.880 127.155 121.223 0.086 0.000 2.335 189 L HA 0.395 4.735 4.340 -0.001 0.000 0.268 189 L C -2.210 174.717 176.870 0.095 0.000 1.037 189 L CA -2.275 52.622 54.840 0.095 0.000 0.895 189 L CB 1.288 43.403 42.059 0.093 0.000 1.266 189 L HN 0.528 nan 8.230 nan 0.000 0.439 190 P HA -0.063 nan 4.420 nan 0.000 0.260 190 P C 1.061 178.424 177.300 0.106 0.000 1.172 190 P CA 0.799 63.971 63.100 0.121 0.000 0.760 190 P CB 0.638 32.429 31.700 0.151 0.000 0.773 191 G N 3.479 112.336 108.800 0.094 0.000 2.225 191 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.272 191 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.272 191 G C 1.369 176.303 174.900 0.058 0.000 0.996 191 G CA 0.593 45.735 45.100 0.070 0.000 0.710 191 G HN 0.715 nan 8.290 nan 0.000 0.522 192 G N -0.068 108.772 108.800 0.066 0.000 2.450 192 G HA2 0.001 3.960 3.960 -0.001 0.000 0.220 192 G HA3 0.001 3.960 3.960 -0.001 0.000 0.220 192 G C 1.351 176.280 174.900 0.047 0.000 1.130 192 G CA 0.957 46.093 45.100 0.060 0.000 0.760 192 G HN 0.706 nan 8.290 nan 0.000 0.557 193 L N 0.653 121.902 121.223 0.044 0.000 2.728 193 L HA 0.342 4.681 4.340 -0.001 0.000 0.235 193 L C 1.840 178.729 176.870 0.032 0.000 1.197 193 L CA 0.125 54.987 54.840 0.036 0.000 0.992 193 L CB -0.306 41.774 42.059 0.035 0.000 1.263 193 L HN 0.402 nan 8.230 nan 0.000 0.484 194 G N 2.200 111.018 108.800 0.030 0.000 4.269 194 G HA2 -0.409 3.551 3.960 -0.001 0.000 0.290 194 G HA3 -0.409 3.551 3.960 -0.001 0.000 0.290 194 G C 0.419 175.336 174.900 0.029 0.000 1.570 194 G CA 0.414 45.528 45.100 0.024 0.000 1.072 194 G HN 0.592 nan 8.290 nan 0.000 0.681 195 D N 1.370 121.792 120.400 0.036 0.000 2.358 195 D HA 0.478 5.118 4.640 -0.001 0.000 0.224 195 D C 0.718 177.047 176.300 0.048 0.000 1.123 195 D CA 0.498 54.524 54.000 0.043 0.000 0.833 195 D CB 0.298 41.134 40.800 0.060 0.000 0.946 195 D HN 0.676 nan 8.370 nan 0.000 0.505 196 K N -1.128 119.300 120.400 0.047 0.000 2.507 196 K HA 0.564 4.884 4.320 -0.001 0.000 0.284 196 K C -1.155 175.477 176.600 0.053 0.000 1.038 196 K CA -0.984 55.333 56.287 0.050 0.000 0.903 196 K CB 2.057 34.584 32.500 0.046 0.000 1.531 196 K HN -0.165 nan 8.250 nan 0.000 0.430 197 S N -0.285 115.448 115.700 0.056 0.000 2.537 197 S HA 0.641 5.110 4.470 -0.001 0.000 0.301 197 S C -0.250 174.381 174.600 0.052 0.000 1.092 197 S CA -0.810 57.427 58.200 0.062 0.000 1.048 197 S CB 1.767 65.012 63.200 0.075 0.000 1.053 197 S HN 0.712 nan 8.310 nan 0.000 0.501 198 G N 0.138 108.971 108.800 0.055 0.000 2.828 198 G HA2 0.846 4.806 3.960 -0.001 0.000 0.244 198 G HA3 0.846 4.806 3.960 -0.001 0.000 0.244 198 G C -0.240 174.692 174.900 0.053 0.000 1.365 198 G CA -0.568 44.561 45.100 0.048 0.000 1.041 198 G HN 1.033 nan 8.290 nan 0.000 0.560 199 G N -1.816 107.017 108.800 0.055 0.000 2.489 199 G HA2 0.456 4.415 3.960 -0.001 0.000 0.291 199 G HA3 0.456 4.415 3.960 -0.001 0.000 0.291 199 G C -1.126 173.823 174.900 0.081 0.000 1.487 199 G CA -0.844 44.295 45.100 0.066 0.000 0.795 199 G HN 0.513 nan 8.290 nan 0.000 0.513 200 M N 1.751 121.429 119.600 0.130 0.000 2.158 200 M HA 0.307 4.787 4.480 -0.001 0.000 0.326 200 M C 1.400 177.749 176.300 0.081 0.000 1.014 200 M CA -0.627 54.759 55.300 0.143 0.000 0.961 200 M CB 1.724 34.565 32.600 0.402 0.000 1.327 200 M HN 0.681 nan 8.290 nan 0.000 0.393 201 R N 2.000 122.502 120.500 0.003 0.000 2.159 201 R HA -0.145 4.194 4.340 -0.001 0.000 0.237 201 R C 1.823 178.093 176.300 -0.050 0.000 1.131 201 R CA 1.859 57.955 56.100 -0.007 0.000 0.982 201 R CB 0.222 30.509 30.300 -0.021 0.000 0.868 201 R HN 0.657 nan 8.270 nan 0.000 0.453 202 E N -0.180 119.899 120.200 -0.202 0.000 2.265 202 E HA -0.205 4.145 4.350 -0.001 0.000 0.196 202 E C 1.048 177.439 176.600 -0.349 0.000 0.996 202 E CA 1.140 57.336 56.400 -0.340 0.000 0.832 202 E CB -0.339 29.021 29.700 -0.565 0.000 0.756 202 E HN 0.418 nan 8.360 nan 0.000 0.491 203 F N 0.693 120.694 119.950 0.086 0.000 2.749 203 F HA 0.310 4.837 4.527 -0.000 0.000 0.300 203 F C 2.099 177.984 175.800 0.142 0.000 1.103 203 F CA -0.544 57.515 58.000 0.098 0.000 1.342 203 F CB -0.261 38.792 39.000 0.087 0.000 1.098 203 F HN -0.117 nan 8.300 nan 0.000 0.586 204 I N -0.583 120.145 120.570 0.264 0.000 2.091 204 I HA -0.357 3.812 4.170 -0.001 0.000 0.239 204 I C 2.518 178.844 176.117 0.348 0.000 1.061 204 I CA 1.511 62.969 61.300 0.264 0.000 1.317 204 I CB -0.499 37.600 38.000 0.165 0.000 1.031 204 I HN 0.075 nan 8.210 nan 0.000 0.401 205 F N 2.290 122.308 119.950 0.114 0.000 2.075 205 F HA -0.072 4.455 4.527 -0.000 0.000 0.297 205 F C -0.478 175.386 175.800 0.106 0.000 1.113 205 F CA 1.060 59.118 58.000 0.096 0.000 1.218 205 F CB -2.162 36.869 39.000 0.052 0.000 0.984 205 F HN -0.034 nan 8.300 nan 0.000 0.472 206 P HA -0.199 nan 4.420 nan 0.000 0.215 206 P C 1.947 179.252 177.300 0.008 0.000 1.157 206 P CA 1.592 64.657 63.100 -0.058 0.000 0.874 206 P CB -0.060 31.690 31.700 0.083 0.000 0.790 207 L N -1.762 119.562 121.223 0.169 0.000 2.291 207 L HA -0.052 4.287 4.340 -0.001 0.000 0.214 207 L C 2.247 179.206 176.870 0.148 0.000 1.120 207 L CA 1.296 56.257 54.840 0.202 0.000 0.799 207 L CB -1.027 41.273 42.059 0.401 0.000 0.925 207 L HN -0.017 nan 8.230 nan 0.000 0.446 208 I N -1.145 119.590 120.570 0.276 0.000 2.353 208 I HA -0.234 3.936 4.170 -0.001 0.000 0.248 208 I C 2.466 178.643 176.117 0.100 0.000 1.119 208 I CA 0.741 62.227 61.300 0.310 0.000 1.417 208 I CB -0.194 38.061 38.000 0.424 0.000 1.078 208 I HN 0.239 nan 8.210 nan 0.000 0.421 209 R N 0.913 121.419 120.500 0.010 0.000 2.081 209 R HA -0.150 4.190 4.340 -0.001 0.000 0.235 209 R C 2.446 178.641 176.300 -0.175 0.000 1.131 209 R CA 1.535 57.575 56.100 -0.099 0.000 0.960 209 R CB -0.540 29.619 30.300 -0.236 0.000 0.856 209 R HN 0.339 nan 8.270 nan 0.000 0.436 210 A N 1.650 124.297 122.820 -0.289 0.000 1.865 210 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 210 A C 2.466 179.690 177.584 -0.600 0.000 1.191 210 A CA 1.849 53.554 52.037 -0.552 0.000 0.623 210 A CB -0.788 17.666 19.000 -0.910 0.000 0.826 210 A HN 0.400 nan 8.150 nan 0.000 0.444 211 A N -0.108 122.417 122.820 -0.492 0.000 1.892 211 A HA -0.104 4.216 4.320 -0.001 0.000 0.218 211 A C 2.386 179.926 177.584 -0.072 0.000 1.188 211 A CA 2.866 54.766 52.037 -0.228 0.000 0.631 211 A CB -1.416 17.436 19.000 -0.246 0.000 0.822 211 A HN 1.249 nan 8.150 nan 0.000 0.447 212 V N -2.595 117.312 119.914 -0.011 0.000 2.548 212 V HA 0.040 4.159 4.120 -0.001 0.000 0.249 212 V C 2.516 178.657 176.094 0.078 0.000 1.055 212 V CA 1.663 63.994 62.300 0.052 0.000 1.065 212 V CB -1.470 30.353 31.823 -0.000 0.000 0.681 212 V HN 0.553 nan 8.190 nan 0.000 0.462 213 A N 0.688 123.502 122.820 -0.010 0.000 1.883 213 A HA -0.103 4.217 4.320 -0.001 0.000 0.217 213 A C 2.405 180.039 177.584 0.084 0.000 1.186 213 A CA 2.429 54.481 52.037 0.025 0.000 0.624 213 A CB -0.987 17.958 19.000 -0.091 0.000 0.822 213 A HN 0.463 nan 8.150 nan 0.000 0.444 214 V N -0.935 118.942 119.914 -0.062 0.000 2.295 214 V HA 0.209 4.329 4.120 -0.001 0.000 0.246 214 V C 1.378 177.409 176.094 -0.105 0.000 1.049 214 V CA 1.489 63.754 62.300 -0.058 0.000 1.024 214 V CB -1.364 30.397 31.823 -0.103 0.000 0.648 214 V HN 1.402 nan 8.190 nan 0.000 0.447 215 G N -0.466 108.205 108.800 -0.215 0.000 3.305 215 G HA2 0.106 4.065 3.960 -0.001 0.000 0.649 215 G HA3 0.106 4.065 3.960 -0.001 0.000 0.649 215 G C -0.759 173.950 174.900 -0.319 0.000 1.255 215 G CA -0.629 44.072 45.100 -0.664 0.000 1.137 215 G HN 1.030 nan 8.290 nan 0.000 0.535 216 C N 0.286 119.514 119.300 -0.120 0.000 3.285 216 C HA 0.870 5.329 4.460 -0.001 0.000 0.320 216 C C 0.658 175.714 174.990 0.110 0.000 1.411 216 C CA -0.518 58.513 59.018 0.022 0.000 1.429 216 C CB 1.892 29.705 27.740 0.122 0.000 1.812 216 C HN 0.626 nan 8.230 nan 0.000 0.454 217 D N 0.302 120.712 120.400 0.015 0.000 2.350 217 D HA 0.378 5.017 4.640 -0.001 0.000 0.213 217 D C 0.786 176.782 176.300 -0.507 0.000 1.031 217 D CA 1.330 55.291 54.000 -0.066 0.000 0.861 217 D CB 0.882 41.683 40.800 0.001 0.000 0.926 217 D HN 1.060 nan 8.370 nan 0.000 0.520 218 G N 0.158 108.575 108.800 -0.639 0.000 2.356 218 G HA2 0.396 4.356 3.960 -0.001 0.000 0.294 218 G HA3 0.396 4.356 3.960 -0.001 0.000 0.294 218 G C -1.477 173.204 174.900 -0.365 0.000 1.423 218 G CA -0.480 43.954 45.100 -1.111 0.000 0.806 218 G HN 0.031 nan 8.290 nan 0.000 0.527 219 V N -2.103 117.689 119.914 -0.203 0.000 2.823 219 V HA 0.889 5.008 4.120 -0.001 0.000 0.312 219 V C -1.036 175.108 176.094 0.084 0.000 1.072 219 V CA -1.234 61.138 62.300 0.121 0.000 0.937 219 V CB 1.859 33.862 31.823 0.301 0.000 1.013 219 V HN 1.088 nan 8.190 nan 0.000 0.430 220 F N 4.588 124.495 119.950 -0.071 0.000 2.426 220 F HA 0.865 5.391 4.527 -0.001 0.000 0.348 220 F C -0.370 175.379 175.800 -0.085 0.000 1.124 220 F CA -0.728 57.214 58.000 -0.098 0.000 1.008 220 F CB 1.682 40.609 39.000 -0.122 0.000 1.139 220 F HN 0.576 nan 8.300 nan 0.000 0.452 221 M N 5.996 125.439 119.600 -0.263 0.000 2.213 221 M HA 0.305 4.785 4.480 -0.001 0.000 0.286 221 M C -1.138 174.987 176.300 -0.293 0.000 1.008 221 M CA -0.534 54.669 55.300 -0.161 0.000 0.937 221 M CB 2.403 34.957 32.600 -0.076 0.000 1.600 221 M HN 0.520 nan 8.290 nan 0.000 0.450 222 E N 1.307 121.387 120.200 -0.200 0.000 2.266 222 E HA 0.546 4.895 4.350 -0.001 0.000 0.277 222 E C -0.447 176.084 176.600 -0.115 0.000 1.018 222 E CA -0.332 55.954 56.400 -0.189 0.000 0.840 222 E CB 2.221 31.865 29.700 -0.094 0.000 1.082 222 E HN 0.530 nan 8.360 nan 0.000 0.395 223 T N 0.985 115.478 114.554 -0.102 0.000 2.838 223 T HA 0.325 4.675 4.350 -0.001 0.000 0.292 223 T C -1.729 172.993 174.700 0.037 0.000 1.113 223 T CA -0.548 61.526 62.100 -0.043 0.000 1.008 223 T CB 1.486 70.311 68.868 -0.073 0.000 1.259 223 T HN 0.492 nan 8.240 nan 0.000 0.520 224 H N 0.560 119.596 119.070 -0.057 0.000 3.094 224 H HA 0.290 4.845 4.556 -0.001 0.000 0.335 224 H C -2.618 172.693 175.328 -0.029 0.000 1.254 224 H CA -1.084 54.941 56.048 -0.037 0.000 1.240 224 H CB 2.360 32.102 29.762 -0.034 0.000 1.936 224 H HN 0.334 nan 8.280 nan 0.000 0.536 225 P HA -0.040 nan 4.420 nan 0.000 0.217 225 P C -0.558 176.833 177.300 0.152 0.000 1.150 225 P CA 1.356 64.463 63.100 0.011 0.000 0.832 225 P CB 0.451 32.108 31.700 -0.071 0.000 0.787 226 E N -1.846 118.598 120.200 0.407 0.000 2.873 226 E HA 0.155 4.505 4.350 -0.001 0.000 0.232 226 E C -2.125 174.497 176.600 0.037 0.000 1.123 226 E CA -1.740 54.777 56.400 0.195 0.000 0.809 226 E CB 1.016 30.791 29.700 0.126 0.000 1.366 226 E HN 0.072 nan 8.360 nan 0.000 0.400 227 P HA -0.276 nan 4.420 nan 0.000 0.219 227 P C 0.754 177.947 177.300 -0.179 0.000 1.158 227 P CA 1.470 64.499 63.100 -0.119 0.000 0.895 227 P CB 0.313 31.990 31.700 -0.038 0.000 0.792 228 E N -0.348 119.788 120.200 -0.108 0.000 2.160 228 E HA -0.172 4.177 4.350 -0.001 0.000 0.195 228 E C 1.448 177.974 176.600 -0.123 0.000 0.991 228 E CA 1.276 57.621 56.400 -0.091 0.000 0.810 228 E CB -0.765 28.904 29.700 -0.051 0.000 0.742 228 E HN 0.377 nan 8.360 nan 0.000 0.466 229 K N 0.285 120.583 120.400 -0.170 0.000 2.404 229 K HA 0.323 4.643 4.320 -0.001 0.000 0.194 229 K C 0.249 176.675 176.600 -0.291 0.000 1.023 229 K CA 0.126 56.310 56.287 -0.171 0.000 1.094 229 K CB 0.602 33.050 32.500 -0.087 0.000 0.841 229 K HN 0.052 nan 8.250 nan 0.000 0.523 230 A N 1.218 123.751 122.820 -0.477 0.000 2.511 230 A HA 0.047 4.366 4.320 -0.001 0.000 0.242 230 A C 0.989 178.439 177.584 -0.223 0.000 1.069 230 A CA -0.063 51.682 52.037 -0.488 0.000 0.763 230 A CB 0.048 18.773 19.000 -0.457 0.000 1.001 230 A HN 0.309 nan 8.150 nan 0.000 0.498 231 L N 1.660 122.763 121.223 -0.199 0.000 2.622 231 L HA 0.026 4.366 4.340 -0.001 0.000 0.233 231 L C 0.710 177.574 176.870 -0.009 0.000 1.156 231 L CA 1.030 55.754 54.840 -0.193 0.000 0.866 231 L CB -0.830 40.866 42.059 -0.605 0.000 0.980 231 L HN 0.853 nan 8.230 nan 0.000 0.448 232 S N -2.859 112.846 115.700 0.008 0.000 2.556 232 S HA 0.217 4.687 4.470 -0.001 0.000 0.280 232 S C -0.386 174.235 174.600 0.036 0.000 1.141 232 S CA -0.913 57.324 58.200 0.062 0.000 0.883 232 S CB 1.572 64.853 63.200 0.134 0.000 1.103 232 S HN 0.244 nan 8.310 nan 0.000 0.453 233 D N 0.442 120.864 120.400 0.037 0.000 3.012 233 D HA -0.235 4.405 4.640 -0.001 0.000 0.222 233 D C 1.362 177.646 176.300 -0.027 0.000 1.167 233 D CA 1.036 55.048 54.000 0.019 0.000 0.854 233 D CB -1.365 39.461 40.800 0.043 0.000 1.107 233 D HN 0.899 nan 8.370 nan 0.000 0.421 234 A N 0.870 123.665 122.820 -0.041 0.000 1.884 234 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 234 A C 0.038 177.588 177.584 -0.056 0.000 1.197 234 A CA 2.075 54.067 52.037 -0.076 0.000 0.637 234 A CB -1.224 17.724 19.000 -0.085 0.000 0.827 234 A HN 0.333 nan 8.150 nan 0.000 0.450 235 P HA -0.107 nan 4.420 nan 0.000 0.234 235 P C 0.865 178.151 177.300 -0.023 0.000 1.162 235 P CA 1.923 65.011 63.100 -0.020 0.000 0.759 235 P CB -0.382 31.319 31.700 0.001 0.000 0.813 236 T N -5.291 109.237 114.554 -0.043 0.000 3.004 236 T HA 0.440 4.790 4.350 -0.001 0.000 0.266 236 T C 0.869 175.528 174.700 -0.068 0.000 0.986 236 T CA -0.077 61.987 62.100 -0.060 0.000 0.902 236 T CB -0.229 68.571 68.868 -0.115 0.000 1.118 236 T HN 0.055 nan 8.240 nan 0.000 0.522 237 A N 2.059 124.844 122.820 -0.059 0.000 2.477 237 A HA 0.619 4.939 4.320 -0.001 0.000 0.246 237 A C 0.151 177.721 177.584 -0.025 0.000 1.078 237 A CA -0.401 51.613 52.037 -0.040 0.000 0.770 237 A CB -0.133 18.856 19.000 -0.019 0.000 1.011 237 A HN 0.604 nan 8.150 nan 0.000 0.494 238 L N 3.725 124.934 121.223 -0.025 0.000 2.350 238 L HA 0.301 4.641 4.340 -0.001 0.000 0.275 238 L C -2.075 174.788 176.870 -0.011 0.000 1.099 238 L CA -1.914 52.911 54.840 -0.025 0.000 0.808 238 L CB 1.253 43.288 42.059 -0.040 0.000 1.149 238 L HN 0.440 nan 8.230 nan 0.000 0.442 239 P HA -0.039 nan 4.420 nan 0.000 0.267 239 P C 0.433 177.723 177.300 -0.017 0.000 1.205 239 P CA -0.264 62.834 63.100 -0.003 0.000 0.765 239 P CB 0.707 32.401 31.700 -0.011 0.000 0.828 240 L N 4.635 125.850 121.223 -0.013 0.000 2.089 240 L HA -0.245 4.095 4.340 -0.001 0.000 0.213 240 L C 1.987 178.835 176.870 -0.037 0.000 1.079 240 L CA 2.507 57.326 54.840 -0.035 0.000 0.758 240 L CB -1.382 40.650 42.059 -0.045 0.000 0.891 240 L HN 0.397 nan 8.230 nan 0.000 0.433 241 S N -2.234 113.448 115.700 -0.030 0.000 2.515 241 S HA -0.158 4.312 4.470 -0.001 0.000 0.231 241 S C 1.725 176.305 174.600 -0.034 0.000 0.987 241 S CA 0.793 58.975 58.200 -0.029 0.000 0.936 241 S CB -0.405 62.782 63.200 -0.022 0.000 0.766 241 S HN 0.681 nan 8.310 nan 0.000 0.528 242 Q N 0.130 119.902 119.800 -0.046 0.000 2.408 242 Q HA 0.328 4.668 4.340 -0.001 0.000 0.205 242 Q C 1.785 177.730 176.000 -0.092 0.000 0.919 242 Q CA 0.064 55.823 55.803 -0.072 0.000 0.932 242 Q CB -0.147 28.541 28.738 -0.084 0.000 1.058 242 Q HN 0.541 nan 8.270 nan 0.000 0.517 243 L N 0.686 121.871 121.223 -0.063 0.000 2.012 243 L HA -0.254 4.085 4.340 -0.001 0.000 0.210 243 L C 2.444 179.293 176.870 -0.035 0.000 1.073 243 L CA 1.591 56.399 54.840 -0.053 0.000 0.748 243 L CB -0.460 41.583 42.059 -0.027 0.000 0.891 243 L HN 0.362 nan 8.230 nan 0.000 0.431 244 E N 0.209 120.419 120.200 0.017 0.000 2.049 244 E HA -0.237 4.113 4.350 -0.001 0.000 0.198 244 E C 2.120 178.751 176.600 0.052 0.000 1.007 244 E CA 1.491 57.957 56.400 0.109 0.000 0.809 244 E CB -0.264 29.520 29.700 0.141 0.000 0.749 244 E HN 0.475 nan 8.360 nan 0.000 0.450 245 G N 1.225 110.016 108.800 -0.015 0.000 2.469 245 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.219 245 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.219 245 G C 1.619 176.428 174.900 -0.152 0.000 1.150 245 G CA 1.138 46.203 45.100 -0.057 0.000 0.763 245 G HN 0.299 nan 8.290 nan 0.000 0.561 246 I N 0.449 120.860 120.570 -0.265 0.000 2.252 246 I HA -0.121 4.049 4.170 -0.001 0.000 0.245 246 I C 2.672 178.695 176.117 -0.158 0.000 1.102 246 I CA 0.768 61.855 61.300 -0.354 0.000 1.385 246 I CB -0.205 37.581 38.000 -0.356 0.000 1.064 246 I HN 0.163 nan 8.210 nan 0.000 0.414 247 I N 0.572 121.039 120.570 -0.172 0.000 2.226 247 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 247 I C 2.621 178.521 176.117 -0.361 0.000 1.100 247 I CA 1.292 62.420 61.300 -0.288 0.000 1.374 247 I CB -0.357 37.370 38.000 -0.455 0.000 1.057 247 I HN 0.234 nan 8.210 nan 0.000 0.413 248 E N 1.691 121.744 120.200 -0.244 0.000 2.058 248 E HA -0.228 4.121 4.350 -0.001 0.000 0.194 248 E C 2.103 178.695 176.600 -0.014 0.000 0.997 248 E CA 1.925 58.297 56.400 -0.046 0.000 0.801 248 E CB -0.237 29.549 29.700 0.144 0.000 0.746 248 E HN 0.411 nan 8.360 nan 0.000 0.450 249 A N 0.626 123.459 122.820 0.023 0.000 1.902 249 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 249 A C 2.435 180.045 177.584 0.042 0.000 1.181 249 A CA 1.560 53.660 52.037 0.105 0.000 0.623 249 A CB -0.756 18.440 19.000 0.326 0.000 0.818 249 A HN 0.377 nan 8.150 nan 0.000 0.443 250 I N -0.216 120.346 120.570 -0.013 0.000 2.127 250 I HA -0.301 3.869 4.170 -0.001 0.000 0.241 250 I C 2.409 178.396 176.117 -0.216 0.000 1.075 250 I CA 1.455 62.687 61.300 -0.113 0.000 1.334 250 I CB -0.422 37.476 38.000 -0.171 0.000 1.040 250 I HN 0.318 nan 8.210 nan 0.000 0.405 251 L N 0.110 121.205 121.223 -0.214 0.000 2.046 251 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 251 L C 2.484 179.294 176.870 -0.101 0.000 1.077 251 L CA 1.477 56.208 54.840 -0.182 0.000 0.747 251 L CB -0.700 41.293 42.059 -0.110 0.000 0.896 251 L HN 0.285 nan 8.230 nan 0.000 0.432 252 E N 0.434 120.603 120.200 -0.052 0.000 2.051 252 E HA -0.202 4.147 4.350 -0.001 0.000 0.192 252 E C 2.308 178.883 176.600 -0.041 0.000 0.991 252 E CA 1.233 57.619 56.400 -0.024 0.000 0.799 252 E CB -0.070 29.636 29.700 0.009 0.000 0.748 252 E HN 0.471 nan 8.360 nan 0.000 0.449 253 I N 0.594 121.138 120.570 -0.044 0.000 2.315 253 I HA -0.234 3.936 4.170 -0.001 0.000 0.248 253 I C 2.702 178.784 176.117 -0.058 0.000 1.117 253 I CA 0.811 62.086 61.300 -0.042 0.000 1.404 253 I CB -0.217 37.762 38.000 -0.035 0.000 1.071 253 I HN 0.041 nan 8.210 nan 0.000 0.419 254 R N 0.946 121.388 120.500 -0.098 0.000 2.092 254 R HA -0.220 4.119 4.340 -0.001 0.000 0.231 254 R C 2.237 178.461 176.300 -0.127 0.000 1.119 254 R CA 1.576 57.617 56.100 -0.098 0.000 0.970 254 R CB -0.054 30.116 30.300 -0.217 0.000 0.864 254 R HN 0.178 nan 8.270 nan 0.000 0.440 255 E N 0.443 120.575 120.200 -0.113 0.000 2.038 255 E HA -0.174 4.176 4.350 -0.001 0.000 0.195 255 E C 1.790 178.302 176.600 -0.147 0.000 1.000 255 E CA 1.767 58.100 56.400 -0.111 0.000 0.803 255 E CB -0.607 29.050 29.700 -0.071 0.000 0.750 255 E HN 0.182 nan 8.360 nan 0.000 0.448 256 V N 0.314 120.158 119.914 -0.116 0.000 2.270 256 V HA -0.137 3.983 4.120 -0.001 0.000 0.245 256 V C 2.186 178.173 176.094 -0.179 0.000 1.043 256 V CA 2.422 64.651 62.300 -0.117 0.000 1.014 256 V CB -0.754 31.047 31.823 -0.036 0.000 0.645 256 V HN 0.408 nan 8.190 nan 0.000 0.447 257 A N 0.543 123.282 122.820 -0.134 0.000 1.933 257 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 257 A C 2.539 179.736 177.584 -0.646 0.000 1.175 257 A CA 2.521 54.473 52.037 -0.141 0.000 0.628 257 A CB -1.117 17.890 19.000 0.011 0.000 0.814 257 A HN 0.988 nan 8.150 nan 0.000 0.444 258 S N 1.525 116.710 115.700 -0.859 0.000 2.389 258 S HA -0.364 4.105 4.470 -0.001 0.000 0.231 258 S C 1.879 175.968 174.600 -0.852 0.000 1.052 258 S CA 1.936 59.387 58.200 -1.248 0.000 1.053 258 S CB -0.712 62.186 63.200 -0.503 0.000 0.886 258 S HN 0.849 nan 8.310 nan 0.000 0.456 259 K N 0.276 120.292 120.400 -0.640 0.000 2.209 259 K HA -0.109 4.210 4.320 -0.001 0.000 0.204 259 K C 1.361 177.692 176.600 -0.449 0.000 1.048 259 K CA 1.396 57.366 56.287 -0.528 0.000 0.940 259 K CB -0.552 31.580 32.500 -0.614 0.000 0.729 259 K HN 0.493 nan 8.250 nan 0.000 0.451 260 Y N 0.381 120.552 120.300 -0.215 0.000 2.546 260 Y HA 0.094 4.643 4.550 -0.000 0.000 0.287 260 Y C 0.032 175.961 175.900 0.049 0.000 1.158 260 Y CA -0.816 57.236 58.100 -0.080 0.000 1.307 260 Y CB -0.503 37.920 38.460 -0.062 0.000 1.036 260 Y HN -0.092 nan 8.280 nan 0.000 0.532 261 Y N 2.162 122.508 120.300 0.078 0.000 2.677 261 Y HA 0.096 4.646 4.550 -0.001 0.000 0.335 261 Y C 0.675 176.597 175.900 0.036 0.000 1.162 261 Y CA -1.061 57.069 58.100 0.049 0.000 1.483 261 Y CB -0.553 37.923 38.460 0.026 0.000 1.209 261 Y HN 0.128 nan 8.280 nan 0.000 0.528 262 E N 0.828 121.143 120.200 0.191 0.000 2.398 262 E HA 0.124 4.473 4.350 -0.001 0.000 0.263 262 E C -0.045 176.596 176.600 0.069 0.000 1.046 262 E CA -0.025 56.436 56.400 0.101 0.000 0.908 262 E CB 0.245 29.982 29.700 0.062 0.000 0.963 262 E HN 0.407 nan 8.360 nan 0.000 0.431 263 T N 3.404 117.986 114.554 0.046 0.000 2.814 263 T HA 0.267 4.616 4.350 -0.001 0.000 0.297 263 T C 0.836 175.536 174.700 -0.000 0.000 0.956 263 T CA -0.486 61.629 62.100 0.026 0.000 1.123 263 T CB -0.217 68.665 68.868 0.022 0.000 0.902 263 T HN 0.361 nan 8.240 nan 0.000 0.528 264 I N 0.000 120.559 120.570 -0.019 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 264 I CA 0.000 61.269 61.300 -0.051 0.000 1.566 264 I CB 0.000 37.947 38.000 -0.088 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494