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 1tdh_1_A DATA FIRST_RESID 2 DATA SEQUENCE PEGPELHLAS QFVNEACRAL VFGGCVEKSS VSRNPEVPFE SSAYRISASA DATA SEQUENCE RGKELRLILS PLPGAQPQQE PLALVFRFGM SGSFQLVPRE ELPRHAHLRF DATA SEQUENCE YTAPPGPRLA LCFVDIRRFG RWDLGGKWQP GRGPCVLQEY QQFRESVLRN DATA SEQUENCE LADKAFDRPI CEALLDQRFF NGIGNYLRAE ILYRLKIPPF EKARSVLEAL DATA SEQUENCE QXXXXXPELT LSQKIRTKLQ NPDLLELCHS VPKEVVQLGG RGYGSESGEE DATA SEQUENCE DFAAFRAWLR CYGMPGMSSL QDRHGRTIWF QGDPGPLAP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.321 177.300 0.035 0.000 1.155 2 P CA 0.000 63.169 63.100 0.115 0.000 0.800 2 P CB 0.000 31.781 31.700 0.134 0.000 0.726 3 E N -0.880 119.329 120.200 0.016 0.000 2.339 3 E HA 0.495 4.841 4.350 -0.006 0.000 0.262 3 E C 0.847 177.407 176.600 -0.066 0.000 0.934 3 E CA -0.607 55.749 56.400 -0.074 0.000 0.802 3 E CB 1.362 30.921 29.700 -0.235 0.000 1.275 3 E HN 0.574 nan 8.360 nan 0.000 0.427 4 G N 1.546 110.289 108.800 -0.095 0.000 2.624 4 G HA2 -0.252 3.704 3.960 -0.006 0.000 0.221 4 G HA3 -0.252 3.704 3.960 -0.006 0.000 0.221 4 G C -1.017 173.857 174.900 -0.043 0.000 1.169 4 G CA 1.180 46.230 45.100 -0.084 0.000 0.771 4 G HN 0.397 nan 8.290 nan 0.000 0.598 5 P HA -0.095 nan 4.420 nan 0.000 0.215 5 P C 1.634 178.961 177.300 0.045 0.000 1.157 5 P CA 1.676 64.783 63.100 0.012 0.000 0.874 5 P CB -0.047 31.666 31.700 0.021 0.000 0.790 6 E N -0.626 119.596 120.200 0.037 0.000 2.051 6 E HA -0.174 4.172 4.350 -0.006 0.000 0.192 6 E C 1.871 178.437 176.600 -0.056 0.000 0.991 6 E CA 1.002 57.434 56.400 0.054 0.000 0.799 6 E CB -0.458 29.307 29.700 0.109 0.000 0.748 6 E HN -0.033 nan 8.360 nan 0.000 0.449 7 L N 0.599 121.734 121.223 -0.146 0.000 2.042 7 L HA -0.197 4.139 4.340 -0.006 0.000 0.210 7 L C 2.508 179.292 176.870 -0.143 0.000 1.076 7 L CA 2.107 56.791 54.840 -0.261 0.000 0.749 7 L CB -1.656 40.247 42.059 -0.260 0.000 0.893 7 L HN 0.397 nan 8.230 nan 0.000 0.432 8 H N 0.081 119.070 119.070 -0.135 0.000 2.293 8 H HA -0.144 4.408 4.556 -0.006 0.000 0.300 8 H C 2.298 177.566 175.328 -0.101 0.000 1.082 8 H CA 1.709 57.697 56.048 -0.100 0.000 1.308 8 H CB -0.089 29.626 29.762 -0.078 0.000 1.375 8 H HN 0.174 nan 8.280 nan 0.000 0.495 9 L N -0.234 120.937 121.223 -0.086 0.000 2.083 9 L HA -0.150 4.186 4.340 -0.006 0.000 0.209 9 L C 2.836 179.519 176.870 -0.312 0.000 1.083 9 L CA 0.950 55.720 54.840 -0.116 0.000 0.752 9 L CB -0.639 41.451 42.059 0.051 0.000 0.899 9 L HN 0.472 nan 8.230 nan 0.000 0.433 10 A N -0.985 121.510 122.820 -0.542 0.000 1.898 10 A HA -0.224 4.092 4.320 -0.006 0.000 0.216 10 A C 2.546 179.959 177.584 -0.285 0.000 1.181 10 A CA 1.972 53.530 52.037 -0.799 0.000 0.620 10 A CB -0.673 18.079 19.000 -0.414 0.000 0.819 10 A HN 0.351 nan 8.150 nan 0.000 0.442 11 S N -0.838 114.712 115.700 -0.250 0.000 2.368 11 S HA -0.258 4.208 4.470 -0.006 0.000 0.225 11 S C 2.244 176.703 174.600 -0.235 0.000 1.030 11 S CA 1.787 59.848 58.200 -0.231 0.000 0.999 11 S CB -0.374 62.705 63.200 -0.202 0.000 0.844 11 S HN 0.697 nan 8.310 nan 0.000 0.459 12 Q N -0.695 118.949 119.800 -0.261 0.000 2.084 12 Q HA -0.175 4.162 4.340 -0.006 0.000 0.202 12 Q C 1.942 177.900 176.000 -0.069 0.000 0.978 12 Q CA 1.915 57.608 55.803 -0.183 0.000 0.844 12 Q CB -0.427 28.196 28.738 -0.191 0.000 0.898 12 Q HN 0.661 nan 8.270 nan 0.000 0.426 13 F N 0.577 120.442 119.950 -0.142 0.000 2.095 13 F HA -0.206 4.317 4.527 -0.006 0.000 0.298 13 F C 1.832 177.594 175.800 -0.063 0.000 1.104 13 F CA 1.539 59.518 58.000 -0.035 0.000 1.232 13 F CB -0.667 38.395 39.000 0.103 0.000 0.987 13 F HN -0.056 nan 8.300 nan 0.000 0.475 14 V N 1.335 120.950 119.914 -0.499 0.000 2.255 14 V HA -0.352 3.765 4.120 -0.006 0.000 0.247 14 V C 2.406 178.228 176.094 -0.454 0.000 1.051 14 V CA 2.253 64.169 62.300 -0.640 0.000 1.018 14 V CB -0.959 30.523 31.823 -0.567 0.000 0.641 14 V HN 0.392 nan 8.190 nan 0.000 0.445 15 N N 0.414 118.927 118.700 -0.311 0.000 2.069 15 N HA -0.208 4.528 4.740 -0.006 0.000 0.191 15 N C 2.067 177.470 175.510 -0.179 0.000 1.031 15 N CA 2.135 55.055 53.050 -0.217 0.000 0.852 15 N CB -0.413 37.979 38.487 -0.159 0.000 1.018 15 N HN 0.722 nan 8.380 nan 0.000 0.423 16 E N 0.968 121.069 120.200 -0.164 0.000 2.072 16 E HA 0.051 4.397 4.350 -0.006 0.000 0.191 16 E C 2.034 178.557 176.600 -0.129 0.000 0.985 16 E CA 1.405 57.742 56.400 -0.105 0.000 0.801 16 E CB -0.837 28.839 29.700 -0.040 0.000 0.750 16 E HN 0.471 nan 8.360 nan 0.000 0.452 17 A N -0.490 122.181 122.820 -0.249 0.000 1.968 17 A HA 0.027 4.343 4.320 -0.006 0.000 0.217 17 A C 2.378 179.862 177.584 -0.166 0.000 1.169 17 A CA 1.489 53.380 52.037 -0.243 0.000 0.638 17 A CB -0.483 18.191 19.000 -0.545 0.000 0.812 17 A HN 0.611 nan 8.150 nan 0.000 0.446 18 C N -0.453 118.740 119.300 -0.179 0.000 2.799 18 C HA 0.137 4.593 4.460 -0.006 0.000 0.267 18 C C 2.548 177.509 174.990 -0.048 0.000 1.257 18 C CA -0.021 58.961 59.018 -0.059 0.000 1.702 18 C CB -1.183 26.510 27.740 -0.080 0.000 1.934 18 C HN 0.813 nan 8.230 nan 0.000 0.594 19 R N 2.465 122.918 120.500 -0.079 0.000 2.134 19 R HA -0.192 4.144 4.340 -0.006 0.000 0.248 19 R C 1.616 177.892 176.300 -0.040 0.000 1.143 19 R CA 2.399 58.465 56.100 -0.058 0.000 0.957 19 R CB -0.615 29.652 30.300 -0.055 0.000 0.867 19 R HN 0.411 nan 8.270 nan 0.000 0.441 20 A N 0.930 123.723 122.820 -0.045 0.000 2.470 20 A HA 0.376 4.692 4.320 -0.006 0.000 0.251 20 A C 0.523 178.066 177.584 -0.069 0.000 1.245 20 A CA -0.570 51.439 52.037 -0.046 0.000 0.932 20 A CB 0.375 19.350 19.000 -0.042 0.000 1.037 20 A HN 0.134 nan 8.150 nan 0.000 0.522 21 L N 0.501 121.675 121.223 -0.081 0.000 2.375 21 L HA 0.466 4.802 4.340 -0.006 0.000 0.271 21 L C -0.710 176.056 176.870 -0.174 0.000 1.107 21 L CA -0.677 54.054 54.840 -0.182 0.000 0.806 21 L CB 1.748 43.644 42.059 -0.271 0.000 1.146 21 L HN -0.033 nan 8.230 nan 0.000 0.447 22 V N 2.582 122.326 119.914 -0.284 0.000 2.444 22 V HA 0.395 4.511 4.120 -0.006 0.000 0.294 22 V C -0.371 175.492 176.094 -0.386 0.000 1.022 22 V CA -0.461 61.721 62.300 -0.197 0.000 0.850 22 V CB 1.406 33.166 31.823 -0.105 0.000 0.992 22 V HN 0.366 nan 8.190 nan 0.000 0.426 23 F N 2.173 121.886 119.950 -0.395 0.000 2.408 23 F HA 0.890 5.412 4.527 -0.008 0.000 0.325 23 F C 0.918 176.517 175.800 -0.334 0.000 1.082 23 F CA -0.271 57.422 58.000 -0.510 0.000 1.032 23 F CB 1.994 40.365 39.000 -1.047 0.000 1.259 23 F HN 0.597 nan 8.300 nan 0.000 0.503 24 G N -0.519 108.413 108.800 0.219 0.000 2.698 24 G HA2 0.573 4.529 3.960 -0.006 0.000 0.293 24 G HA3 0.573 4.529 3.960 -0.006 0.000 0.293 24 G C -0.577 174.607 174.900 0.473 0.000 1.437 24 G CA -0.130 45.211 45.100 0.402 0.000 0.852 24 G HN 1.182 nan 8.290 nan 0.000 0.499 25 G N -1.336 107.702 108.800 0.396 0.000 2.508 25 G HA2 0.079 4.035 3.960 -0.006 0.000 0.220 25 G HA3 0.079 4.035 3.960 -0.006 0.000 0.220 25 G C 0.244 175.331 174.900 0.311 0.000 1.287 25 G CA -0.012 45.267 45.100 0.299 0.000 0.916 25 G HN 1.563 nan 8.290 nan 0.000 0.574 26 C N -0.825 118.620 119.300 0.243 0.000 2.325 26 C HA 0.709 5.165 4.460 -0.006 0.000 0.370 26 C C 0.966 176.037 174.990 0.135 0.000 1.217 26 C CA -0.379 58.753 59.018 0.189 0.000 2.254 26 C CB 1.193 29.003 27.740 0.117 0.000 2.282 26 C HN 0.751 nan 8.230 nan 0.000 0.564 27 V N 2.270 122.205 119.914 0.035 0.000 2.364 27 V HA 0.239 4.355 4.120 -0.006 0.000 0.272 27 V C 0.074 176.038 176.094 -0.216 0.000 1.036 27 V CA -0.045 62.114 62.300 -0.234 0.000 0.880 27 V CB 0.551 32.184 31.823 -0.315 0.000 0.991 27 V HN 0.811 nan 8.190 nan 0.000 0.460 28 E N 4.325 124.350 120.200 -0.292 0.000 2.197 28 E HA 0.437 4.783 4.350 -0.006 0.000 0.281 28 E C -0.516 176.007 176.600 -0.129 0.000 0.995 28 E CA -0.663 55.655 56.400 -0.136 0.000 0.808 28 E CB 2.230 31.904 29.700 -0.043 0.000 1.093 28 E HN 0.509 nan 8.360 nan 0.000 0.394 29 K N 1.735 122.137 120.400 0.003 0.000 2.207 29 K HA 0.240 4.557 4.320 -0.006 0.000 0.255 29 K C -0.268 176.420 176.600 0.146 0.000 0.941 29 K CA -0.608 55.749 56.287 0.116 0.000 0.825 29 K CB 1.320 33.955 32.500 0.225 0.000 1.119 29 K HN 0.601 nan 8.250 nan 0.000 0.430 30 S N 1.917 117.746 115.700 0.215 0.000 2.573 30 S HA 0.016 4.482 4.470 -0.006 0.000 0.277 30 S C 0.818 175.516 174.600 0.164 0.000 1.346 30 S CA -0.360 57.960 58.200 0.199 0.000 1.034 30 S CB 1.416 64.814 63.200 0.329 0.000 0.879 30 S HN 0.629 nan 8.310 nan 0.000 0.528 31 S N 0.971 116.741 115.700 0.117 0.000 2.402 31 S HA -0.095 4.371 4.470 -0.006 0.000 0.229 31 S C 1.810 176.452 174.600 0.071 0.000 1.021 31 S CA 0.845 59.095 58.200 0.082 0.000 0.974 31 S CB -0.500 62.736 63.200 0.061 0.000 0.800 31 S HN 0.664 nan 8.310 nan 0.000 0.484 32 V N 1.399 121.365 119.914 0.088 0.000 2.626 32 V HA 0.025 4.141 4.120 -0.006 0.000 0.252 32 V C 1.065 177.152 176.094 -0.011 0.000 1.067 32 V CA 0.871 63.201 62.300 0.049 0.000 1.081 32 V CB -0.302 31.568 31.823 0.079 0.000 0.686 32 V HN 0.438 nan 8.190 nan 0.000 0.468 33 S N 0.115 115.817 115.700 0.003 0.000 2.546 33 S HA 0.072 4.538 4.470 -0.006 0.000 0.290 33 S C 1.091 175.628 174.600 -0.104 0.000 1.290 33 S CA -0.091 58.049 58.200 -0.101 0.000 1.069 33 S CB 0.231 63.464 63.200 0.054 0.000 0.846 33 S HN 0.579 nan 8.310 nan 0.000 0.495 34 R N 3.063 123.458 120.500 -0.176 0.000 2.310 34 R HA 0.134 4.471 4.340 -0.006 0.000 0.202 34 R C 0.297 176.445 176.300 -0.254 0.000 0.933 34 R CA -0.105 55.898 56.100 -0.162 0.000 1.054 34 R CB -0.023 30.197 30.300 -0.133 0.000 0.985 34 R HN 0.571 nan 8.270 nan 0.000 0.489 35 N N 2.039 120.475 118.700 -0.441 0.000 2.399 35 N HA 0.112 4.848 4.740 -0.006 0.000 0.250 35 N C -2.322 172.942 175.510 -0.410 0.000 1.272 35 N CA -1.057 51.538 53.050 -0.758 0.000 0.928 35 N CB 0.377 37.696 38.487 -1.947 0.000 1.158 35 N HN -0.029 nan 8.380 nan 0.000 0.463 36 P HA 0.069 nan 4.420 nan 0.000 0.271 36 P C -0.312 177.115 177.300 0.212 0.000 1.218 36 P CA -0.017 63.066 63.100 -0.028 0.000 0.780 36 P CB 0.925 32.605 31.700 -0.033 0.000 0.901 37 E N 0.899 121.184 120.200 0.141 0.000 2.404 37 E HA 0.141 4.488 4.350 -0.006 0.000 0.261 37 E C -0.339 176.347 176.600 0.143 0.000 1.074 37 E CA -0.336 56.155 56.400 0.151 0.000 0.917 37 E CB 0.774 30.526 29.700 0.087 0.000 0.965 37 E HN 0.195 nan 8.360 nan 0.000 0.433 38 V N 4.986 124.963 119.914 0.105 0.000 2.277 38 V HA 0.167 4.284 4.120 -0.006 0.000 0.269 38 V C -2.178 173.968 176.094 0.087 0.000 1.036 38 V CA -1.691 60.651 62.300 0.070 0.000 0.821 38 V CB 0.800 32.609 31.823 -0.023 0.000 1.052 38 V HN 0.433 nan 8.190 nan 0.000 0.462 39 P HA 0.328 nan 4.420 nan 0.000 0.269 39 P C -0.870 176.528 177.300 0.164 0.000 1.263 39 P CA 0.350 63.504 63.100 0.090 0.000 0.813 39 P CB -0.140 31.594 31.700 0.056 0.000 0.868 40 F N 1.928 121.845 119.950 -0.055 0.000 2.690 40 F HA 0.440 4.964 4.527 -0.006 0.000 0.311 40 F C -1.456 174.289 175.800 -0.091 0.000 1.111 40 F CA -0.575 57.367 58.000 -0.096 0.000 1.003 40 F CB 1.958 40.874 39.000 -0.140 0.000 1.283 40 F HN 0.187 nan 8.300 nan 0.000 0.442 41 E N 3.614 123.436 120.200 -0.629 0.000 2.397 41 E HA 0.549 4.895 4.350 -0.006 0.000 0.293 41 E C -2.114 174.190 176.600 -0.494 0.000 0.930 41 E CA -0.430 55.774 56.400 -0.328 0.000 0.793 41 E CB 1.827 31.445 29.700 -0.137 0.000 1.259 41 E HN 0.621 nan 8.360 nan 0.000 0.406 42 S N 2.165 117.730 115.700 -0.225 0.000 2.563 42 S HA 0.198 4.664 4.470 -0.006 0.000 0.279 42 S C 0.505 175.220 174.600 0.191 0.000 1.155 42 S CA 0.067 58.216 58.200 -0.085 0.000 0.928 42 S CB 1.217 64.314 63.200 -0.171 0.000 1.107 42 S HN 0.671 nan 8.310 nan 0.000 0.462 43 S N 2.878 118.655 115.700 0.128 0.000 2.442 43 S HA 0.296 4.762 4.470 -0.006 0.000 0.236 43 S C 0.713 175.425 174.600 0.187 0.000 1.007 43 S CA 0.554 58.840 58.200 0.145 0.000 0.965 43 S CB -0.155 63.092 63.200 0.080 0.000 0.773 43 S HN 1.598 nan 8.310 nan 0.000 0.504 44 A N 0.448 123.412 122.820 0.239 0.000 2.509 44 A HA 0.622 4.938 4.320 -0.006 0.000 0.282 44 A C -0.943 176.837 177.584 0.327 0.000 1.054 44 A CA -0.971 51.195 52.037 0.214 0.000 0.820 44 A CB 0.419 19.486 19.000 0.112 0.000 1.333 44 A HN 0.730 nan 8.150 nan 0.000 0.409 45 Y N -0.275 120.147 120.300 0.204 0.000 2.588 45 Y HA 0.863 5.409 4.550 -0.007 0.000 0.343 45 Y C -0.523 175.501 175.900 0.207 0.000 1.065 45 Y CA -1.341 56.886 58.100 0.211 0.000 1.038 45 Y CB 1.208 39.861 38.460 0.322 0.000 1.297 45 Y HN 0.579 nan 8.280 nan 0.000 0.467 46 R N 2.154 122.790 120.500 0.226 0.000 2.589 46 R HA 0.695 5.032 4.340 -0.006 0.000 0.293 46 R C -1.266 175.044 176.300 0.016 0.000 0.963 46 R CA -0.943 55.212 56.100 0.091 0.000 0.905 46 R CB 2.240 32.573 30.300 0.056 0.000 1.144 46 R HN 0.762 nan 8.270 nan 0.000 0.459 47 I N 1.615 122.102 120.570 -0.138 0.000 2.404 47 I HA 0.276 4.442 4.170 -0.006 0.000 0.293 47 I C 0.131 176.090 176.117 -0.263 0.000 0.992 47 I CA -0.321 60.782 61.300 -0.329 0.000 1.149 47 I CB 1.934 39.496 38.000 -0.729 0.000 1.315 47 I HN 0.696 nan 8.210 nan 0.000 0.446 48 S N 4.496 120.043 115.700 -0.255 0.000 2.661 48 S HA 0.978 5.444 4.470 -0.006 0.000 0.285 48 S C -0.860 173.595 174.600 -0.241 0.000 1.138 48 S CA -0.755 57.319 58.200 -0.210 0.000 0.855 48 S CB 2.567 65.690 63.200 -0.127 0.000 1.136 48 S HN 0.845 nan 8.310 nan 0.000 0.484 49 A N 0.617 123.315 122.820 -0.203 0.000 2.606 49 A HA 0.934 5.250 4.320 -0.006 0.000 0.293 49 A C -0.505 177.023 177.584 -0.093 0.000 1.082 49 A CA -0.333 51.595 52.037 -0.182 0.000 0.685 49 A CB 1.252 20.079 19.000 -0.288 0.000 1.284 49 A HN 2.090 nan 8.150 nan 0.000 0.408 50 S N -0.392 115.304 115.700 -0.006 0.000 2.618 50 S HA 0.942 5.408 4.470 -0.006 0.000 0.277 50 S C -0.467 174.230 174.600 0.162 0.000 1.138 50 S CA -0.106 58.138 58.200 0.074 0.000 0.844 50 S CB 1.639 64.931 63.200 0.155 0.000 1.127 50 S HN 2.423 nan 8.310 nan 0.000 0.474 51 A N 0.733 123.623 122.820 0.117 0.000 2.413 51 A HA 0.933 5.250 4.320 -0.006 0.000 0.307 51 A C -0.549 176.968 177.584 -0.113 0.000 1.087 51 A CA -0.971 51.106 52.037 0.067 0.000 0.750 51 A CB 1.605 20.601 19.000 -0.007 0.000 1.296 51 A HN 0.986 nan 8.150 nan 0.000 0.423 52 R N 1.137 121.419 120.500 -0.363 0.000 2.605 52 R HA 0.485 4.821 4.340 -0.006 0.000 0.291 52 R C 0.540 176.574 176.300 -0.444 0.000 1.226 52 R CA 0.704 56.426 56.100 -0.631 0.000 0.981 52 R CB 0.690 30.063 30.300 -1.545 0.000 1.215 52 R HN 2.431 nan 8.270 nan 0.000 0.428 53 G N 3.733 112.372 108.800 -0.268 0.000 2.561 53 G HA2 -0.382 3.574 3.960 -0.006 0.000 0.289 53 G HA3 -0.382 3.574 3.960 -0.006 0.000 0.289 53 G C 0.034 174.850 174.900 -0.140 0.000 1.169 53 G CA 0.422 45.410 45.100 -0.187 0.000 0.980 53 G HN 0.584 nan 8.290 nan 0.000 0.550 54 K N 1.818 122.157 120.400 -0.101 0.000 2.500 54 K HA 0.280 4.596 4.320 -0.006 0.000 0.206 54 K C 0.243 176.822 176.600 -0.035 0.000 1.034 54 K CA 0.230 56.471 56.287 -0.076 0.000 1.179 54 K CB 0.341 32.819 32.500 -0.036 0.000 0.884 54 K HN 0.517 nan 8.250 nan 0.000 0.493 55 E N 1.185 121.384 120.200 -0.001 0.000 2.238 55 E HA 0.371 4.717 4.350 -0.006 0.000 0.267 55 E C -1.429 175.328 176.600 0.261 0.000 0.887 55 E CA -0.796 55.718 56.400 0.189 0.000 0.769 55 E CB 2.526 32.461 29.700 0.391 0.000 1.187 55 E HN -0.002 nan 8.360 nan 0.000 0.416 56 L N 2.343 123.776 121.223 0.350 0.000 2.362 56 L HA 0.524 4.860 4.340 -0.006 0.000 0.275 56 L C -0.965 176.139 176.870 0.389 0.000 0.998 56 L CA -0.674 54.362 54.840 0.327 0.000 0.820 56 L CB 1.332 43.544 42.059 0.255 0.000 1.270 56 L HN 0.433 nan 8.230 nan 0.000 0.415 57 R N 5.446 126.106 120.500 0.266 0.000 2.343 57 R HA 0.571 4.907 4.340 -0.006 0.000 0.320 57 R C -1.586 174.705 176.300 -0.015 0.000 0.956 57 R CA -0.567 55.563 56.100 0.051 0.000 0.836 57 R CB 1.105 31.238 30.300 -0.278 0.000 1.151 57 R HN 0.693 nan 8.270 nan 0.000 0.450 58 L N 5.937 127.160 121.223 0.000 0.000 2.325 58 L HA 0.515 4.851 4.340 -0.006 0.000 0.279 58 L C -0.251 176.523 176.870 -0.160 0.000 1.054 58 L CA -0.800 53.944 54.840 -0.159 0.000 0.804 58 L CB 1.665 43.600 42.059 -0.206 0.000 1.200 58 L HN 0.594 nan 8.230 nan 0.000 0.436 59 I N 4.111 124.558 120.570 -0.204 0.000 2.466 59 I HA 0.335 4.501 4.170 -0.006 0.000 0.289 59 I C -0.712 175.291 176.117 -0.190 0.000 1.026 59 I CA -0.516 60.684 61.300 -0.166 0.000 1.078 59 I CB 2.055 39.987 38.000 -0.114 0.000 1.249 59 I HN 0.355 nan 8.210 nan 0.000 0.429 60 L N 5.608 126.708 121.223 -0.204 0.000 2.265 60 L HA 0.478 4.814 4.340 -0.006 0.000 0.289 60 L C -0.295 176.597 176.870 0.036 0.000 1.033 60 L CA -0.269 54.461 54.840 -0.183 0.000 0.814 60 L CB 1.146 42.769 42.059 -0.728 0.000 1.203 60 L HN 0.521 nan 8.230 nan 0.000 0.423 61 S N 3.974 119.766 115.700 0.154 0.000 2.594 61 S HA 0.409 4.875 4.470 -0.006 0.000 0.322 61 S C -2.435 172.315 174.600 0.249 0.000 1.085 61 S CA -1.257 57.043 58.200 0.167 0.000 1.116 61 S CB 1.472 64.722 63.200 0.082 0.000 0.979 61 S HN 0.349 nan 8.310 nan 0.000 0.465 62 P HA 0.130 nan 4.420 nan 0.000 0.266 62 P C -0.554 176.834 177.300 0.145 0.000 1.195 62 P CA -0.106 63.126 63.100 0.221 0.000 0.768 62 P CB 0.431 32.193 31.700 0.103 0.000 0.838 63 L N 5.510 126.818 121.223 0.141 0.000 2.439 63 L HA 0.358 4.694 4.340 -0.006 0.000 0.261 63 L C -1.847 175.060 176.870 0.062 0.000 1.153 63 L CA -2.151 52.742 54.840 0.089 0.000 0.808 63 L CB -0.009 42.099 42.059 0.081 0.000 1.126 63 L HN 0.228 nan 8.230 nan 0.000 0.460 64 P HA 0.041 nan 4.420 nan 0.000 0.262 64 P C 0.628 177.944 177.300 0.028 0.000 1.182 64 P CA 0.976 64.094 63.100 0.029 0.000 0.761 64 P CB 0.636 32.350 31.700 0.022 0.000 0.795 65 G N 2.103 110.915 108.800 0.021 0.000 2.268 65 G HA2 -0.240 3.716 3.960 -0.006 0.000 0.240 65 G HA3 -0.240 3.716 3.960 -0.006 0.000 0.240 65 G C 0.544 175.456 174.900 0.021 0.000 1.010 65 G CA 0.004 45.115 45.100 0.018 0.000 0.618 65 G HN 0.861 nan 8.290 nan 0.000 0.516 66 A N 0.230 123.070 122.820 0.033 0.000 2.586 66 A HA 0.485 4.801 4.320 -0.006 0.000 0.231 66 A C 0.522 178.113 177.584 0.012 0.000 1.055 66 A CA 1.095 53.156 52.037 0.040 0.000 0.756 66 A CB 0.211 19.253 19.000 0.070 0.000 0.988 66 A HN 0.532 nan 8.150 nan 0.000 0.509 67 Q N 1.126 120.931 119.800 0.009 0.000 2.423 67 Q HA 0.536 4.872 4.340 -0.006 0.000 0.278 67 Q C -2.619 173.365 176.000 -0.028 0.000 1.097 67 Q CA -1.629 54.165 55.803 -0.014 0.000 0.809 67 Q CB 2.329 31.065 28.738 -0.004 0.000 1.391 67 Q HN 0.652 nan 8.270 nan 0.000 0.428 68 P HA 0.059 nan 4.420 nan 0.000 0.279 68 P C -0.619 176.631 177.300 -0.084 0.000 1.282 68 P CA -0.452 62.613 63.100 -0.060 0.000 0.788 68 P CB 0.780 32.442 31.700 -0.063 0.000 1.139 69 Q N 0.240 119.998 119.800 -0.069 0.000 2.263 69 Q HA -0.018 4.318 4.340 -0.006 0.000 0.289 69 Q C -0.590 175.341 176.000 -0.116 0.000 1.061 69 Q CA 0.636 56.396 55.803 -0.071 0.000 0.927 69 Q CB 0.074 28.783 28.738 -0.049 0.000 1.154 69 Q HN 0.237 nan 8.270 nan 0.000 0.378 70 Q N 2.866 122.588 119.800 -0.130 0.000 2.284 70 Q HA 0.237 4.574 4.340 -0.006 0.000 0.269 70 Q C -1.719 174.220 176.000 -0.102 0.000 1.026 70 Q CA -0.578 55.107 55.803 -0.197 0.000 0.831 70 Q CB 1.565 30.040 28.738 -0.439 0.000 1.322 70 Q HN 0.558 nan 8.270 nan 0.000 0.419 71 E N 3.618 123.784 120.200 -0.056 0.000 2.349 71 E HA 0.387 4.733 4.350 -0.006 0.000 0.265 71 E C -2.203 174.441 176.600 0.075 0.000 1.064 71 E CA -1.854 54.549 56.400 0.006 0.000 0.886 71 E CB 0.368 30.072 29.700 0.006 0.000 1.036 71 E HN 0.515 nan 8.360 nan 0.000 0.413 72 P HA 0.045 nan 4.420 nan 0.000 0.267 72 P C -0.703 176.655 177.300 0.098 0.000 1.200 72 P CA -0.033 63.132 63.100 0.109 0.000 0.772 72 P CB 0.396 32.126 31.700 0.050 0.000 0.855 73 L N 2.475 123.747 121.223 0.082 0.000 2.410 73 L HA 0.756 5.093 4.340 -0.006 0.000 0.270 73 L C -1.045 175.772 176.870 -0.089 0.000 0.983 73 L CA -0.736 54.111 54.840 0.011 0.000 0.822 73 L CB 1.656 43.754 42.059 0.066 0.000 1.285 73 L HN 0.395 nan 8.230 nan 0.000 0.409 74 A N 5.555 128.323 122.820 -0.086 0.000 2.325 74 A HA 0.887 5.203 4.320 -0.006 0.000 0.333 74 A C -1.378 176.141 177.584 -0.109 0.000 1.155 74 A CA -0.540 51.426 52.037 -0.118 0.000 0.814 74 A CB 0.918 19.831 19.000 -0.146 0.000 1.206 74 A HN 0.709 nan 8.150 nan 0.000 0.482 75 L N 2.034 123.205 121.223 -0.087 0.000 2.436 75 L HA 0.497 4.833 4.340 -0.006 0.000 0.268 75 L C -1.063 175.786 176.870 -0.036 0.000 0.974 75 L CA -0.861 53.928 54.840 -0.084 0.000 0.826 75 L CB 2.171 44.195 42.059 -0.059 0.000 1.291 75 L HN 0.421 nan 8.230 nan 0.000 0.406 76 V N 2.969 122.812 119.914 -0.118 0.000 2.398 76 V HA 0.480 4.596 4.120 -0.006 0.000 0.286 76 V C -0.535 175.565 176.094 0.010 0.000 1.026 76 V CA -0.322 61.980 62.300 0.003 0.000 0.868 76 V CB 1.498 33.280 31.823 -0.069 0.000 0.982 76 V HN 0.356 nan 8.190 nan 0.000 0.443 77 F N 3.613 123.676 119.950 0.189 0.000 2.492 77 F HA 0.702 5.224 4.527 -0.007 0.000 0.327 77 F C 0.533 176.507 175.800 0.290 0.000 1.079 77 F CA -0.860 57.283 58.000 0.238 0.000 0.967 77 F CB 1.752 40.922 39.000 0.282 0.000 1.169 77 F HN 0.230 nan 8.300 nan 0.000 0.472 78 R N 2.027 122.816 120.500 0.482 0.000 2.451 78 R HA 0.336 4.672 4.340 -0.006 0.000 0.307 78 R C -0.036 176.649 176.300 0.640 0.000 0.965 78 R CA -0.554 55.796 56.100 0.416 0.000 0.865 78 R CB 1.057 31.508 30.300 0.252 0.000 1.174 78 R HN 0.509 nan 8.270 nan 0.000 0.455 79 F N 1.352 121.529 119.950 0.377 0.000 2.102 79 F HA 0.030 4.555 4.527 -0.004 0.000 0.298 79 F C 1.819 177.849 175.800 0.382 0.000 1.105 79 F CA 1.546 59.821 58.000 0.458 0.000 1.239 79 F CB -0.528 38.682 39.000 0.350 0.000 0.991 79 F HN 0.838 nan 8.300 nan 0.000 0.474 80 G N -0.100 108.993 108.800 0.488 0.000 2.782 80 G HA2 -0.315 3.642 3.960 -0.006 0.000 0.228 80 G HA3 -0.315 3.642 3.960 -0.006 0.000 0.228 80 G C 0.546 175.654 174.900 0.346 0.000 1.372 80 G CA 0.002 45.329 45.100 0.379 0.000 0.862 80 G HN 0.272 nan 8.290 nan 0.000 0.547 81 M N 0.695 120.503 119.600 0.347 0.000 2.106 81 M HA -0.050 4.426 4.480 -0.006 0.000 0.259 81 M C 2.265 178.684 176.300 0.197 0.000 1.068 81 M CA 3.511 58.982 55.300 0.284 0.000 1.100 81 M CB -0.424 32.406 32.600 0.383 0.000 1.351 81 M HN 1.585 nan 8.290 nan 0.000 0.404 82 S N -1.672 114.119 115.700 0.152 0.000 2.730 82 S HA 0.491 4.958 4.470 -0.006 0.000 0.244 82 S C 0.760 175.303 174.600 -0.096 0.000 1.022 82 S CA -0.329 57.877 58.200 0.010 0.000 1.014 82 S CB -0.646 62.514 63.200 -0.067 0.000 0.963 82 S HN 0.514 nan 8.310 nan 0.000 0.540 83 G N 1.529 110.302 108.800 -0.045 0.000 2.503 83 G HA2 0.539 4.495 3.960 -0.006 0.000 0.257 83 G HA3 0.539 4.495 3.960 -0.006 0.000 0.257 83 G C -0.280 174.280 174.900 -0.567 0.000 1.214 83 G CA 0.152 45.021 45.100 -0.386 0.000 0.839 83 G HN 1.023 nan 8.290 nan 0.000 0.559 84 S N -0.417 114.726 115.700 -0.928 0.000 2.615 84 S HA 0.671 5.137 4.470 -0.006 0.000 0.268 84 S C -1.540 172.700 174.600 -0.599 0.000 1.146 84 S CA -0.943 56.893 58.200 -0.607 0.000 0.818 84 S CB 1.251 64.294 63.200 -0.261 0.000 1.111 84 S HN 0.403 nan 8.310 nan 0.000 0.465 85 F N 1.013 120.990 119.950 0.044 0.000 2.495 85 F HA 0.672 5.196 4.527 -0.004 0.000 0.327 85 F C 0.339 176.299 175.800 0.266 0.000 1.103 85 F CA -0.120 57.989 58.000 0.182 0.000 0.949 85 F CB 2.286 41.452 39.000 0.277 0.000 1.142 85 F HN 0.645 nan 8.300 nan 0.000 0.457 86 Q N 2.906 122.941 119.800 0.392 0.000 2.359 86 Q HA 0.541 4.877 4.340 -0.006 0.000 0.274 86 Q C -1.837 174.380 176.000 0.361 0.000 1.074 86 Q CA -1.185 54.795 55.803 0.295 0.000 0.810 86 Q CB 3.382 32.163 28.738 0.072 0.000 1.342 86 Q HN 0.494 nan 8.270 nan 0.000 0.427 87 L N 3.622 125.086 121.223 0.402 0.000 2.294 87 L HA 0.643 4.979 4.340 -0.006 0.000 0.283 87 L C -1.073 175.919 176.870 0.204 0.000 1.015 87 L CA -0.508 54.518 54.840 0.309 0.000 0.831 87 L CB 1.320 43.571 42.059 0.321 0.000 1.217 87 L HN 0.528 nan 8.230 nan 0.000 0.420 88 V N 3.032 123.043 119.914 0.162 0.000 3.141 88 V HA 0.818 4.934 4.120 -0.006 0.000 0.312 88 V C -2.711 173.438 176.094 0.092 0.000 1.157 88 V CA -2.465 59.899 62.300 0.106 0.000 1.041 88 V CB 1.728 33.599 31.823 0.079 0.000 1.071 88 V HN 0.606 nan 8.190 nan 0.000 0.441 89 P HA 0.338 nan 4.420 nan 0.000 0.271 89 P C 0.239 177.563 177.300 0.041 0.000 1.216 89 P CA -0.177 62.945 63.100 0.037 0.000 0.776 89 P CB 0.693 32.403 31.700 0.017 0.000 0.881 90 R N 2.919 123.435 120.500 0.028 0.000 2.133 90 R HA -0.195 4.141 4.340 -0.006 0.000 0.247 90 R C 1.284 177.573 176.300 -0.019 0.000 1.151 90 R CA 1.902 58.003 56.100 0.002 0.000 0.971 90 R CB -0.663 29.599 30.300 -0.064 0.000 0.866 90 R HN 0.421 nan 8.270 nan 0.000 0.447 91 E N 0.367 120.555 120.200 -0.020 0.000 2.489 91 E HA -0.019 4.328 4.350 -0.006 0.000 0.193 91 E C -0.192 176.401 176.600 -0.013 0.000 1.057 91 E CA 0.414 56.800 56.400 -0.024 0.000 0.866 91 E CB 0.353 30.037 29.700 -0.026 0.000 0.916 91 E HN 0.521 nan 8.360 nan 0.000 0.500 92 E N 0.800 121.001 120.200 0.000 0.000 3.388 92 E HA 0.207 4.554 4.350 -0.006 0.000 0.214 92 E C -0.326 176.277 176.600 0.006 0.000 1.040 92 E CA -0.194 56.205 56.400 -0.002 0.000 1.327 92 E CB 0.525 30.224 29.700 -0.001 0.000 1.243 92 E HN 0.045 nan 8.360 nan 0.000 0.444 93 L N 2.386 123.616 121.223 0.012 0.000 2.513 93 L HA 0.156 4.492 4.340 -0.006 0.000 0.272 93 L C -1.914 174.939 176.870 -0.028 0.000 1.187 93 L CA -1.594 53.258 54.840 0.020 0.000 0.895 93 L CB -0.402 41.684 42.059 0.046 0.000 1.147 93 L HN -0.080 nan 8.230 nan 0.000 0.483 94 P HA 0.017 nan 4.420 nan 0.000 0.266 94 P C 0.469 177.678 177.300 -0.150 0.000 1.195 94 P CA -0.221 62.828 63.100 -0.087 0.000 0.768 94 P CB 0.514 32.163 31.700 -0.085 0.000 0.838 95 R N 2.300 122.671 120.500 -0.215 0.000 2.139 95 R HA -0.179 4.157 4.340 -0.006 0.000 0.243 95 R C 0.564 176.527 176.300 -0.561 0.000 1.145 95 R CA 1.374 57.246 56.100 -0.379 0.000 0.976 95 R CB -0.065 29.946 30.300 -0.482 0.000 0.866 95 R HN 0.595 nan 8.270 nan 0.000 0.449 96 H N -0.920 118.023 119.070 -0.211 0.000 2.503 96 H HA 0.261 4.813 4.556 -0.007 0.000 0.296 96 H C -0.644 174.296 175.328 -0.647 0.000 1.097 96 H CA 0.087 55.898 56.048 -0.395 0.000 1.055 96 H CB 0.499 30.108 29.762 -0.254 0.000 1.580 96 H HN 0.154 nan 8.280 nan 0.000 0.546 97 A N 1.358 123.957 122.820 -0.367 0.000 2.376 97 A HA 0.128 4.444 4.320 -0.006 0.000 0.298 97 A C 0.543 177.969 177.584 -0.264 0.000 1.271 97 A CA -0.253 51.621 52.037 -0.271 0.000 0.926 97 A CB -0.068 18.863 19.000 -0.116 0.000 1.141 97 A HN 0.458 nan 8.150 nan 0.000 0.539 98 H N 1.675 120.806 119.070 0.101 0.000 2.563 98 H HA 0.199 4.751 4.556 -0.007 0.000 0.264 98 H C -0.533 174.909 175.328 0.190 0.000 0.957 98 H CA 0.529 56.710 56.048 0.221 0.000 1.173 98 H CB 0.508 30.505 29.762 0.392 0.000 1.420 98 H HN 0.473 nan 8.280 nan 0.000 0.551 99 L N 1.009 122.295 121.223 0.105 0.000 2.505 99 L HA 0.367 4.703 4.340 -0.006 0.000 0.266 99 L C -1.053 175.648 176.870 -0.281 0.000 0.954 99 L CA -0.469 54.243 54.840 -0.213 0.000 0.852 99 L CB 1.906 43.630 42.059 -0.558 0.000 1.282 99 L HN -0.094 nan 8.230 nan 0.000 0.403 100 R N 4.354 124.544 120.500 -0.518 0.000 2.686 100 R HA 0.708 5.044 4.340 -0.006 0.000 0.283 100 R C -1.714 174.018 176.300 -0.948 0.000 0.978 100 R CA -0.577 55.188 56.100 -0.557 0.000 0.897 100 R CB 2.069 32.118 30.300 -0.419 0.000 1.192 100 R HN 0.362 nan 8.270 nan 0.000 0.457 101 F N 1.867 121.619 119.950 -0.329 0.000 2.493 101 F HA 0.418 4.941 4.527 -0.006 0.000 0.329 101 F C -0.657 175.177 175.800 0.056 0.000 1.126 101 F CA -0.958 56.928 58.000 -0.190 0.000 0.937 101 F CB 1.106 39.924 39.000 -0.304 0.000 1.146 101 F HN 0.293 nan 8.300 nan 0.000 0.442 102 Y N 0.480 121.091 120.300 0.519 0.000 2.360 102 Y HA 0.447 4.992 4.550 -0.008 0.000 0.337 102 Y C 0.736 176.756 175.900 0.200 0.000 1.039 102 Y CA -1.901 56.400 58.100 0.335 0.000 1.109 102 Y CB 1.302 39.872 38.460 0.182 0.000 1.201 102 Y HN 0.643 nan 8.280 nan 0.000 0.458 103 T N -0.236 114.325 114.554 0.012 0.000 2.918 103 T HA 0.617 4.963 4.350 -0.006 0.000 0.302 103 T C 0.381 175.004 174.700 -0.128 0.000 1.045 103 T CA -0.745 61.109 62.100 -0.409 0.000 1.114 103 T CB 0.816 69.396 68.868 -0.480 0.000 0.965 103 T HN 0.820 nan 8.240 nan 0.000 0.540 104 A N 3.930 126.660 122.820 -0.150 0.000 2.351 104 A HA 0.545 4.861 4.320 -0.006 0.000 0.257 104 A C -0.719 176.829 177.584 -0.060 0.000 1.087 104 A CA -1.788 50.222 52.037 -0.046 0.000 0.798 104 A CB -0.450 18.535 19.000 -0.025 0.000 1.033 104 A HN 0.692 nan 8.150 nan 0.000 0.488 105 P HA -0.191 nan 4.420 nan 0.000 0.229 105 P C -1.716 175.559 177.300 -0.042 0.000 1.152 105 P CA 1.556 64.638 63.100 -0.030 0.000 0.915 105 P CB -1.320 30.372 31.700 -0.014 0.000 0.784 106 P HA 0.246 nan 4.420 nan 0.000 0.263 106 P C 0.471 177.732 177.300 -0.065 0.000 1.247 106 P CA 1.496 64.566 63.100 -0.050 0.000 0.876 106 P CB -0.330 31.341 31.700 -0.048 0.000 0.928 107 G N 4.749 113.517 108.800 -0.053 0.000 2.710 107 G HA2 -0.104 3.852 3.960 -0.006 0.000 0.668 107 G HA3 -0.104 3.852 3.960 -0.006 0.000 0.668 107 G C -2.877 171.989 174.900 -0.058 0.000 1.320 107 G CA -1.306 43.761 45.100 -0.056 0.000 0.860 107 G HN 0.311 nan 8.290 nan 0.000 0.538 108 P HA 0.222 nan 4.420 nan 0.000 0.262 108 P C -0.024 177.243 177.300 -0.054 0.000 1.182 108 P CA 0.009 63.082 63.100 -0.044 0.000 0.761 108 P CB 0.301 31.980 31.700 -0.034 0.000 0.795 109 R N 3.773 124.245 120.500 -0.046 0.000 2.351 109 R HA 0.292 4.628 4.340 -0.006 0.000 0.318 109 R C 0.128 176.416 176.300 -0.019 0.000 1.055 109 R CA 0.166 56.239 56.100 -0.046 0.000 0.968 109 R CB -0.740 29.528 30.300 -0.054 0.000 0.974 109 R HN 0.526 nan 8.270 nan 0.000 0.439 110 L N 0.748 121.967 121.223 -0.006 0.000 2.283 110 L HA 0.856 5.192 4.340 -0.006 0.000 0.259 110 L C -0.245 176.737 176.870 0.186 0.000 1.027 110 L CA -1.385 53.489 54.840 0.057 0.000 0.828 110 L CB 2.123 44.190 42.059 0.014 0.000 1.380 110 L HN 0.539 nan 8.230 nan 0.000 0.425 111 A N 1.452 124.429 122.820 0.262 0.000 2.408 111 A HA 0.654 4.970 4.320 -0.006 0.000 0.295 111 A C -1.516 176.277 177.584 0.348 0.000 1.040 111 A CA -0.405 51.874 52.037 0.404 0.000 0.707 111 A CB 1.619 20.913 19.000 0.491 0.000 1.235 111 A HN 0.504 nan 8.150 nan 0.000 0.418 112 L N 2.768 124.253 121.223 0.437 0.000 2.281 112 L HA 0.671 5.007 4.340 -0.006 0.000 0.285 112 L C -0.634 176.468 176.870 0.386 0.000 1.074 112 L CA -0.021 55.039 54.840 0.366 0.000 0.817 112 L CB 0.254 42.434 42.059 0.202 0.000 1.168 112 L HN 0.684 nan 8.230 nan 0.000 0.434 113 C N 4.415 123.907 119.300 0.319 0.000 2.563 113 C HA 0.465 4.921 4.460 -0.006 0.000 0.314 113 C C -0.392 174.665 174.990 0.111 0.000 1.199 113 C CA -1.033 58.103 59.018 0.197 0.000 1.564 113 C CB 1.118 28.902 27.740 0.074 0.000 2.173 113 C HN 0.722 nan 8.230 nan 0.000 0.485 114 F N 2.937 122.775 119.950 -0.187 0.000 2.371 114 F HA 0.646 5.171 4.527 -0.003 0.000 0.363 114 F C -0.286 175.364 175.800 -0.250 0.000 1.122 114 F CA -0.513 57.158 58.000 -0.549 0.000 1.129 114 F CB 0.574 39.262 39.000 -0.519 0.000 1.173 114 F HN 0.407 nan 8.300 nan 0.000 0.489 115 V N 5.268 124.720 119.914 -0.771 0.000 2.532 115 V HA 0.431 4.547 4.120 -0.006 0.000 0.295 115 V C -0.908 174.759 176.094 -0.711 0.000 1.041 115 V CA -0.573 61.397 62.300 -0.551 0.000 0.926 115 V CB 1.669 33.293 31.823 -0.332 0.000 0.992 115 V HN 0.673 nan 8.190 nan 0.000 0.457 116 D N 2.700 122.877 120.400 -0.372 0.000 2.491 116 D HA 0.150 4.787 4.640 -0.006 0.000 0.232 116 D C 0.322 176.576 176.300 -0.076 0.000 1.334 116 D CA -0.457 53.392 54.000 -0.251 0.000 0.909 116 D CB 0.888 41.554 40.800 -0.223 0.000 1.513 116 D HN 0.424 nan 8.370 nan 0.000 0.514 117 I N 2.113 122.542 120.570 -0.236 0.000 2.208 117 I HA -0.192 3.974 4.170 -0.006 0.000 0.245 117 I C 1.559 177.433 176.117 -0.405 0.000 1.097 117 I CA 1.033 62.030 61.300 -0.504 0.000 1.363 117 I CB 0.318 37.954 38.000 -0.607 0.000 1.051 117 I HN 0.168 nan 8.210 nan 0.000 0.413 118 R N 1.235 121.500 120.500 -0.391 0.000 2.236 118 R HA 0.049 4.386 4.340 -0.006 0.000 0.208 118 R C 0.511 176.359 176.300 -0.753 0.000 1.036 118 R CA 0.256 55.971 56.100 -0.642 0.000 1.001 118 R CB -0.595 29.197 30.300 -0.846 0.000 0.896 118 R HN 0.458 nan 8.270 nan 0.000 0.464 119 R N -0.434 119.829 120.500 -0.393 0.000 3.651 119 R HA -0.164 4.172 4.340 -0.006 0.000 0.292 119 R C -0.121 176.103 176.300 -0.127 0.000 1.161 119 R CA 0.705 56.656 56.100 -0.248 0.000 0.787 119 R CB -2.149 27.979 30.300 -0.287 0.000 1.249 119 R HN 0.136 nan 8.270 nan 0.000 0.476 120 F N -0.039 119.942 119.950 0.050 0.000 2.754 120 F HA 0.194 4.720 4.527 -0.002 0.000 0.297 120 F C 2.196 178.073 175.800 0.129 0.000 1.122 120 F CA 0.430 58.469 58.000 0.066 0.000 1.400 120 F CB 0.080 39.123 39.000 0.071 0.000 1.117 120 F HN 0.165 nan 8.300 nan 0.000 0.587 121 G N 0.536 109.561 108.800 0.375 0.000 2.569 121 G HA2 0.513 4.470 3.960 -0.006 0.000 0.249 121 G HA3 0.513 4.470 3.960 -0.006 0.000 0.249 121 G C -0.277 174.810 174.900 0.310 0.000 1.216 121 G CA 0.098 45.493 45.100 0.493 0.000 0.845 121 G HN 0.473 nan 8.290 nan 0.000 0.568 122 R N -0.360 120.281 120.500 0.236 0.000 2.774 122 R HA 0.776 5.112 4.340 -0.006 0.000 0.272 122 R C -1.308 174.972 176.300 -0.033 0.000 1.000 122 R CA -0.406 55.675 56.100 -0.032 0.000 0.906 122 R CB 1.128 31.397 30.300 -0.052 0.000 1.227 122 R HN 1.621 nan 8.270 nan 0.000 0.468 123 W N 0.857 121.984 121.300 -0.289 0.000 3.107 123 W HA 0.809 5.463 4.660 -0.009 0.000 0.331 123 W C -1.410 174.895 176.519 -0.357 0.000 1.204 123 W CA -1.019 55.983 57.345 -0.571 0.000 1.184 123 W CB 1.527 30.244 29.460 -1.238 0.000 1.421 123 W HN 0.627 nan 8.180 nan 0.000 0.544 124 D N 2.432 122.789 120.400 -0.073 0.000 2.671 124 D HA 0.381 5.017 4.640 -0.006 0.000 0.232 124 D C -0.567 175.719 176.300 -0.024 0.000 1.114 124 D CA -0.679 53.288 54.000 -0.055 0.000 0.858 124 D CB 2.695 43.452 40.800 -0.071 0.000 1.544 124 D HN 0.426 nan 8.370 nan 0.000 0.471 125 L N 1.294 122.517 121.223 -0.001 0.000 2.410 125 L HA 0.465 4.801 4.340 -0.006 0.000 0.273 125 L C 1.114 177.956 176.870 -0.047 0.000 1.152 125 L CA 0.305 55.139 54.840 -0.010 0.000 0.855 125 L CB 0.203 42.269 42.059 0.010 0.000 1.129 125 L HN 0.666 nan 8.230 nan 0.000 0.463 126 G N 1.971 110.730 108.800 -0.068 0.000 2.576 126 G HA2 0.011 3.967 3.960 -0.006 0.000 0.686 126 G HA3 0.011 3.967 3.960 -0.006 0.000 0.686 126 G C 0.163 174.969 174.900 -0.157 0.000 1.242 126 G CA -0.507 44.537 45.100 -0.093 0.000 0.819 126 G HN 0.886 nan 8.290 nan 0.000 0.655 127 G N 0.292 108.974 108.800 -0.198 0.000 3.314 127 G HA2 0.358 4.314 3.960 -0.006 0.000 0.238 127 G HA3 0.358 4.314 3.960 -0.006 0.000 0.238 127 G C 0.553 175.162 174.900 -0.485 0.000 1.184 127 G CA 0.068 44.964 45.100 -0.340 0.000 0.806 127 G HN 0.495 nan 8.290 nan 0.000 0.536 128 K N 0.948 121.162 120.400 -0.310 0.000 2.339 128 K HA 0.110 4.426 4.320 -0.006 0.000 0.286 128 K C -0.164 176.301 176.600 -0.224 0.000 1.050 128 K CA -0.501 55.635 56.287 -0.251 0.000 0.956 128 K CB 0.961 33.401 32.500 -0.100 0.000 0.990 128 K HN 0.303 nan 8.250 nan 0.000 0.475 129 W N 1.276 122.576 121.300 -0.000 0.000 2.034 129 W HA 0.019 4.674 4.660 -0.007 0.000 0.357 129 W C 1.211 177.726 176.519 -0.007 0.000 1.326 129 W CA -0.444 56.901 57.345 0.001 0.000 1.318 129 W CB 0.210 29.669 29.460 -0.002 0.000 1.193 129 W HN 0.425 nan 8.180 nan 0.000 0.620 130 Q N 2.125 122.092 119.800 0.279 0.000 2.286 130 Q HA 0.095 4.431 4.340 -0.006 0.000 0.290 130 Q C -2.208 173.850 176.000 0.096 0.000 1.049 130 Q CA -1.069 54.814 55.803 0.134 0.000 0.923 130 Q CB 0.230 29.029 28.738 0.103 0.000 1.183 130 Q HN -0.054 nan 8.270 nan 0.000 0.383 131 P HA 0.081 nan 4.420 nan 0.000 0.264 131 P C 0.260 177.560 177.300 0.001 0.000 1.193 131 P CA 1.204 64.322 63.100 0.029 0.000 0.763 131 P CB 0.709 32.418 31.700 0.014 0.000 0.810 132 G N 2.705 111.495 108.800 -0.017 0.000 2.268 132 G HA2 -0.261 3.696 3.960 -0.006 0.000 0.240 132 G HA3 -0.261 3.696 3.960 -0.006 0.000 0.240 132 G C 0.319 175.155 174.900 -0.106 0.000 1.010 132 G CA -0.467 44.593 45.100 -0.068 0.000 0.618 132 G HN 0.540 nan 8.290 nan 0.000 0.516 133 R N 1.355 121.817 120.500 -0.062 0.000 2.489 133 R HA 0.440 4.776 4.340 -0.006 0.000 0.287 133 R C 1.308 177.542 176.300 -0.110 0.000 1.053 133 R CA 0.436 56.485 56.100 -0.084 0.000 1.036 133 R CB 0.549 30.821 30.300 -0.046 0.000 0.966 133 R HN 0.345 nan 8.270 nan 0.000 0.432 134 G N 3.697 112.415 108.800 -0.137 0.000 2.588 134 G HA2 0.251 4.207 3.960 -0.006 0.000 0.278 134 G HA3 0.251 4.207 3.960 -0.006 0.000 0.278 134 G C -2.343 172.507 174.900 -0.083 0.000 1.307 134 G CA -1.140 43.895 45.100 -0.109 0.000 1.016 134 G HN 0.328 nan 8.290 nan 0.000 0.503 135 P HA 0.137 nan 4.420 nan 0.000 0.269 135 P C 0.167 177.429 177.300 -0.063 0.000 1.209 135 P CA -0.413 62.662 63.100 -0.041 0.000 0.776 135 P CB 0.641 32.361 31.700 0.033 0.000 0.876 136 C N 4.007 123.227 119.300 -0.133 0.000 2.648 136 C HA 0.029 4.486 4.460 -0.006 0.000 0.415 136 C C 2.162 177.073 174.990 -0.131 0.000 1.366 136 C CA 0.042 58.964 59.018 -0.160 0.000 1.756 136 C CB -1.296 26.333 27.740 -0.185 0.000 2.549 136 C HN 0.580 nan 8.230 nan 0.000 0.597 137 V N 5.080 124.841 119.914 -0.255 0.000 2.913 137 V HA -0.100 4.016 4.120 -0.006 0.000 0.260 137 V C 1.664 177.772 176.094 0.024 0.000 1.098 137 V CA 1.655 63.737 62.300 -0.362 0.000 1.121 137 V CB -0.980 30.499 31.823 -0.574 0.000 0.714 137 V HN 0.921 nan 8.190 nan 0.000 0.487 138 L N -0.947 120.277 121.223 0.002 0.000 2.200 138 L HA 0.119 4.455 4.340 -0.006 0.000 0.200 138 L C 2.772 179.710 176.870 0.114 0.000 1.072 138 L CA 0.872 55.748 54.840 0.060 0.000 0.787 138 L CB -0.306 41.679 42.059 -0.124 0.000 0.957 138 L HN 0.219 nan 8.230 nan 0.000 0.459 139 Q N -0.077 119.741 119.800 0.030 0.000 2.396 139 Q HA 0.057 4.393 4.340 -0.006 0.000 0.209 139 Q C 0.132 176.154 176.000 0.036 0.000 0.906 139 Q CA 0.580 56.404 55.803 0.034 0.000 0.927 139 Q CB 0.776 29.520 28.738 0.009 0.000 1.069 139 Q HN 0.516 nan 8.270 nan 0.000 0.523 140 E N -0.124 120.099 120.200 0.038 0.000 3.858 140 E HA 0.055 4.401 4.350 -0.006 0.000 0.208 140 E C -0.073 176.587 176.600 0.101 0.000 1.041 140 E CA -0.219 56.206 56.400 0.041 0.000 1.368 140 E CB 0.296 29.999 29.700 0.004 0.000 1.176 140 E HN 0.102 nan 8.360 nan 0.000 0.448 141 Y N 1.929 122.213 120.300 -0.027 0.000 2.069 141 Y HA -0.374 4.172 4.550 -0.006 0.000 0.278 141 Y C 2.339 178.289 175.900 0.084 0.000 1.175 141 Y CA 2.549 60.659 58.100 0.016 0.000 1.134 141 Y CB 0.048 38.286 38.460 -0.370 0.000 0.965 141 Y HN 0.229 nan 8.280 nan 0.000 0.498 142 Q N -0.342 119.300 119.800 -0.263 0.000 2.050 142 Q HA -0.270 4.067 4.340 -0.006 0.000 0.202 142 Q C 2.349 178.190 176.000 -0.265 0.000 0.980 142 Q CA 2.141 57.728 55.803 -0.360 0.000 0.840 142 Q CB -0.198 28.450 28.738 -0.149 0.000 0.898 142 Q HN 0.669 nan 8.270 nan 0.000 0.424 143 Q N -0.659 119.067 119.800 -0.124 0.000 2.124 143 Q HA -0.172 4.164 4.340 -0.006 0.000 0.202 143 Q C 1.911 177.862 176.000 -0.082 0.000 0.977 143 Q CA 1.377 57.129 55.803 -0.085 0.000 0.850 143 Q CB -0.197 28.523 28.738 -0.031 0.000 0.901 143 Q HN 0.449 nan 8.270 nan 0.000 0.429 144 F N 1.407 121.251 119.950 -0.177 0.000 2.075 144 F HA -0.199 4.325 4.527 -0.006 0.000 0.297 144 F C 2.289 177.969 175.800 -0.200 0.000 1.113 144 F CA 1.634 59.540 58.000 -0.156 0.000 1.218 144 F CB -0.307 38.636 39.000 -0.095 0.000 0.984 144 F HN -0.161 nan 8.300 nan 0.000 0.472 145 R N 0.479 120.451 120.500 -0.880 0.000 2.073 145 R HA -0.168 4.168 4.340 -0.006 0.000 0.234 145 R C 2.200 178.177 176.300 -0.539 0.000 1.134 145 R CA 2.083 57.631 56.100 -0.920 0.000 0.952 145 R CB -0.432 29.389 30.300 -0.798 0.000 0.850 145 R HN 0.491 nan 8.270 nan 0.000 0.433 146 E N -0.303 119.674 120.200 -0.373 0.000 2.110 146 E HA -0.165 4.181 4.350 -0.006 0.000 0.193 146 E C 1.962 178.446 176.600 -0.192 0.000 0.988 146 E CA 1.366 57.623 56.400 -0.238 0.000 0.804 146 E CB -0.121 29.477 29.700 -0.169 0.000 0.745 146 E HN 0.222 nan 8.360 nan 0.000 0.458 147 S N 0.193 115.788 115.700 -0.174 0.000 2.383 147 S HA -0.114 4.352 4.470 -0.006 0.000 0.227 147 S C 2.079 176.659 174.600 -0.033 0.000 1.026 147 S CA 0.695 58.862 58.200 -0.055 0.000 0.981 147 S CB -0.028 63.175 63.200 0.006 0.000 0.818 147 S HN 0.063 nan 8.310 nan 0.000 0.472 148 V N 2.094 121.878 119.914 -0.216 0.000 2.307 148 V HA -0.105 4.011 4.120 -0.006 0.000 0.245 148 V C 2.328 178.196 176.094 -0.377 0.000 1.045 148 V CA 1.737 63.863 62.300 -0.290 0.000 1.024 148 V CB -0.631 30.901 31.823 -0.485 0.000 0.651 148 V HN 0.481 nan 8.190 nan 0.000 0.449 149 L N -0.264 120.762 121.223 -0.328 0.000 2.131 149 L HA -0.146 4.190 4.340 -0.006 0.000 0.210 149 L C 2.688 179.431 176.870 -0.213 0.000 1.092 149 L CA 1.592 56.262 54.840 -0.283 0.000 0.759 149 L CB -0.676 41.247 42.059 -0.226 0.000 0.903 149 L HN 0.269 nan 8.230 nan 0.000 0.435 150 R N 0.547 120.955 120.500 -0.153 0.000 2.148 150 R HA -0.068 4.269 4.340 -0.006 0.000 0.223 150 R C 0.823 177.090 176.300 -0.054 0.000 1.088 150 R CA 0.971 57.020 56.100 -0.086 0.000 0.985 150 R CB 0.106 30.375 30.300 -0.051 0.000 0.880 150 R HN 0.415 nan 8.270 nan 0.000 0.451 151 N N 0.861 119.529 118.700 -0.052 0.000 2.275 151 N HA 0.053 4.789 4.740 -0.006 0.000 0.236 151 N C 1.077 176.555 175.510 -0.053 0.000 1.154 151 N CA -0.046 53.020 53.050 0.027 0.000 0.866 151 N CB 0.679 39.314 38.487 0.247 0.000 1.093 151 N HN 0.220 nan 8.380 nan 0.000 0.515 152 L N 0.486 121.546 121.223 -0.272 0.000 2.187 152 L HA -0.128 4.209 4.340 -0.006 0.000 0.213 152 L C 2.286 179.112 176.870 -0.073 0.000 1.100 152 L CA 0.952 55.512 54.840 -0.467 0.000 0.765 152 L CB -0.273 41.509 42.059 -0.462 0.000 0.904 152 L HN 0.164 nan 8.230 nan 0.000 0.437 153 A N -0.792 122.019 122.820 -0.015 0.000 2.121 153 A HA -0.182 4.134 4.320 -0.006 0.000 0.218 153 A C 0.862 178.505 177.584 0.099 0.000 1.154 153 A CA 0.460 52.519 52.037 0.036 0.000 0.679 153 A CB -0.607 18.404 19.000 0.018 0.000 0.795 153 A HN 0.390 nan 8.150 nan 0.000 0.458 154 D N -0.183 120.310 120.400 0.156 0.000 2.472 154 D HA 0.071 4.708 4.640 -0.006 0.000 0.237 154 D C 1.419 177.788 176.300 0.116 0.000 1.141 154 D CA 0.590 54.678 54.000 0.148 0.000 0.875 154 D CB 0.657 41.557 40.800 0.167 0.000 1.192 154 D HN 0.436 nan 8.370 nan 0.000 0.450 155 K N 2.319 122.762 120.400 0.072 0.000 2.442 155 K HA -0.117 4.199 4.320 -0.006 0.000 0.198 155 K C 1.571 178.169 176.600 -0.004 0.000 1.044 155 K CA 0.959 57.274 56.287 0.046 0.000 0.948 155 K CB -0.052 32.474 32.500 0.042 0.000 0.762 155 K HN 0.306 nan 8.250 nan 0.000 0.472 156 A N 1.293 124.058 122.820 -0.091 0.000 2.019 156 A HA -0.057 4.260 4.320 -0.006 0.000 0.219 156 A C 1.227 178.572 177.584 -0.398 0.000 1.164 156 A CA 0.831 52.717 52.037 -0.252 0.000 0.644 156 A CB -0.604 18.189 19.000 -0.345 0.000 0.805 156 A HN 0.383 nan 8.150 nan 0.000 0.449 157 F N 0.143 120.075 119.950 -0.030 0.000 2.692 157 F HA 0.134 4.657 4.527 -0.006 0.000 0.303 157 F C 0.925 176.719 175.800 -0.010 0.000 1.114 157 F CA -0.055 57.925 58.000 -0.032 0.000 1.361 157 F CB 0.219 39.166 39.000 -0.088 0.000 1.063 157 F HN 0.157 nan 8.300 nan 0.000 0.550 158 D N -0.528 119.930 120.400 0.097 0.000 2.354 158 D HA 0.035 4.672 4.640 -0.006 0.000 0.209 158 D C 1.260 177.594 176.300 0.056 0.000 1.015 158 D CA 0.370 54.414 54.000 0.073 0.000 0.867 158 D CB 0.255 41.086 40.800 0.050 0.000 0.933 158 D HN 0.046 nan 8.370 nan 0.000 0.520 159 R N 1.522 122.048 120.500 0.043 0.000 2.577 159 R HA 0.294 4.630 4.340 -0.006 0.000 0.269 159 R C -2.176 174.153 176.300 0.048 0.000 1.084 159 R CA -1.717 54.407 56.100 0.040 0.000 1.163 159 R CB -0.636 29.679 30.300 0.024 0.000 1.100 159 R HN 0.031 nan 8.270 nan 0.000 0.547 160 P HA -0.030 nan 4.420 nan 0.000 0.269 160 P C 0.913 178.183 177.300 -0.050 0.000 1.215 160 P CA -0.237 62.876 63.100 0.021 0.000 0.780 160 P CB 0.602 32.345 31.700 0.072 0.000 0.898 161 I N 3.172 123.697 120.570 -0.075 0.000 2.264 161 I HA -0.260 3.906 4.170 -0.006 0.000 0.248 161 I C 2.324 178.341 176.117 -0.167 0.000 1.111 161 I CA 1.655 62.903 61.300 -0.087 0.000 1.382 161 I CB -0.864 37.093 38.000 -0.072 0.000 1.060 161 I HN 0.536 nan 8.210 nan 0.000 0.418 162 C N -0.682 118.463 119.300 -0.259 0.000 2.419 162 C HA -0.081 4.375 4.460 -0.006 0.000 0.281 162 C C 2.357 177.248 174.990 -0.165 0.000 1.336 162 C CA 0.847 59.709 59.018 -0.259 0.000 1.770 162 C CB -1.636 25.847 27.740 -0.429 0.000 1.929 162 C HN 0.570 nan 8.230 nan 0.000 0.509 163 E N 1.326 121.451 120.200 -0.125 0.000 2.086 163 E HA 0.092 4.438 4.350 -0.006 0.000 0.190 163 E C 2.596 179.197 176.600 0.001 0.000 0.975 163 E CA 0.991 57.391 56.400 -0.001 0.000 0.813 163 E CB -0.221 29.507 29.700 0.047 0.000 0.768 163 E HN 0.736 nan 8.360 nan 0.000 0.457 164 A N 1.146 123.943 122.820 -0.039 0.000 1.972 164 A HA -0.143 4.173 4.320 -0.006 0.000 0.219 164 A C 2.096 179.610 177.584 -0.117 0.000 1.169 164 A CA 0.916 52.938 52.037 -0.024 0.000 0.635 164 A CB -0.590 18.415 19.000 0.008 0.000 0.810 164 A HN 0.160 nan 8.150 nan 0.000 0.446 165 L N -0.771 120.244 121.223 -0.346 0.000 2.353 165 L HA -0.103 4.233 4.340 -0.006 0.000 0.220 165 L C 1.897 178.653 176.870 -0.190 0.000 1.133 165 L CA 0.652 55.124 54.840 -0.613 0.000 0.798 165 L CB -0.276 41.523 42.059 -0.432 0.000 0.922 165 L HN 0.390 nan 8.230 nan 0.000 0.445 166 L N -1.392 119.801 121.223 -0.049 0.000 2.567 166 L HA 0.066 4.402 4.340 -0.006 0.000 0.225 166 L C 0.605 177.515 176.870 0.068 0.000 1.119 166 L CA -0.181 54.666 54.840 0.012 0.000 0.871 166 L CB -0.111 41.945 42.059 -0.006 0.000 1.036 166 L HN 0.081 nan 8.230 nan 0.000 0.459 167 D N 1.253 121.743 120.400 0.150 0.000 2.348 167 D HA -0.043 4.593 4.640 -0.006 0.000 0.259 167 D C 1.005 177.428 176.300 0.205 0.000 1.296 167 D CA 0.133 54.237 54.000 0.174 0.000 0.931 167 D CB 1.012 41.963 40.800 0.251 0.000 1.067 167 D HN 0.081 nan 8.370 nan 0.000 0.503 168 Q N 3.129 122.975 119.800 0.077 0.000 2.500 168 Q HA -0.087 4.250 4.340 -0.006 0.000 0.213 168 Q C 1.483 177.453 176.000 -0.050 0.000 0.974 168 Q CA 0.575 56.400 55.803 0.036 0.000 0.918 168 Q CB 0.041 28.776 28.738 -0.005 0.000 0.980 168 Q HN 0.559 nan 8.270 nan 0.000 0.505 169 R N -1.102 119.311 120.500 -0.145 0.000 2.189 169 R HA -0.004 4.332 4.340 -0.006 0.000 0.218 169 R C 0.923 176.805 176.300 -0.696 0.000 1.074 169 R CA 0.851 56.679 56.100 -0.454 0.000 0.991 169 R CB 0.166 30.083 30.300 -0.639 0.000 0.883 169 R HN 0.190 nan 8.270 nan 0.000 0.457 170 F N -2.559 117.400 119.950 0.015 0.000 2.778 170 F HA 0.241 4.764 4.527 -0.006 0.000 0.314 170 F C 0.311 175.938 175.800 -0.289 0.000 1.073 170 F CA -0.304 57.621 58.000 -0.124 0.000 1.218 170 F CB 0.683 39.597 39.000 -0.144 0.000 1.037 170 F HN -0.213 nan 8.300 nan 0.000 0.594 171 F N 0.417 120.560 119.950 0.322 0.000 2.679 171 F HA 0.303 4.826 4.527 -0.006 0.000 0.354 171 F C 0.307 176.110 175.800 0.005 0.000 1.423 171 F CA -1.047 57.079 58.000 0.210 0.000 1.141 171 F CB -0.193 38.932 39.000 0.209 0.000 1.168 171 F HN -0.261 nan 8.300 nan 0.000 0.530 172 N N 1.730 120.459 118.700 0.047 0.000 2.418 172 N HA 0.286 5.022 4.740 -0.006 0.000 0.277 172 N C 1.013 176.470 175.510 -0.088 0.000 1.317 172 N CA 1.587 54.614 53.050 -0.038 0.000 0.922 172 N CB 0.523 38.954 38.487 -0.093 0.000 1.194 172 N HN 0.722 nan 8.380 nan 0.000 0.485 173 G N 3.255 112.015 108.800 -0.066 0.000 2.380 173 G HA2 -0.183 3.774 3.960 -0.006 0.000 0.197 173 G HA3 -0.183 3.774 3.960 -0.006 0.000 0.197 173 G C -0.049 174.797 174.900 -0.091 0.000 1.001 173 G CA -0.407 44.636 45.100 -0.095 0.000 0.668 173 G HN 0.488 nan 8.290 nan 0.000 0.483 174 I N 2.636 123.178 120.570 -0.046 0.000 2.441 174 I HA 0.560 4.726 4.170 -0.006 0.000 0.287 174 I C 1.190 177.258 176.117 -0.083 0.000 1.049 174 I CA 0.513 61.776 61.300 -0.062 0.000 1.381 174 I CB 0.434 38.442 38.000 0.013 0.000 1.409 174 I HN 0.245 nan 8.210 nan 0.000 0.523 175 G N 4.157 112.857 108.800 -0.168 0.000 3.175 175 G HA2 0.186 4.142 3.960 -0.006 0.000 0.255 175 G HA3 0.186 4.142 3.960 -0.006 0.000 0.255 175 G C 0.595 175.420 174.900 -0.125 0.000 1.352 175 G CA -0.342 44.673 45.100 -0.142 0.000 1.037 175 G HN 0.488 nan 8.290 nan 0.000 0.556 176 N N -1.249 117.426 118.700 -0.041 0.000 2.166 176 N HA -0.156 4.580 4.740 -0.006 0.000 0.186 176 N C 1.989 177.543 175.510 0.073 0.000 1.019 176 N CA 2.249 55.349 53.050 0.084 0.000 0.856 176 N CB -0.286 38.326 38.487 0.209 0.000 0.993 176 N HN 0.586 nan 8.380 nan 0.000 0.426 177 Y N -0.771 119.427 120.300 -0.169 0.000 2.365 177 Y HA 0.239 4.785 4.550 -0.007 0.000 0.293 177 Y C 1.891 177.804 175.900 0.022 0.000 1.119 177 Y CA 0.589 58.481 58.100 -0.347 0.000 1.203 177 Y CB -0.720 37.410 38.460 -0.550 0.000 1.026 177 Y HN -0.030 nan 8.280 nan 0.000 0.549 178 L N 1.207 122.209 121.223 -0.367 0.000 2.056 178 L HA -0.152 4.184 4.340 -0.006 0.000 0.207 178 L C 2.912 179.801 176.870 0.033 0.000 1.078 178 L CA 1.905 56.674 54.840 -0.117 0.000 0.749 178 L CB -0.503 41.397 42.059 -0.266 0.000 0.901 178 L HN 0.294 nan 8.230 nan 0.000 0.433 179 R N 0.549 121.051 120.500 0.004 0.000 2.120 179 R HA -0.126 4.210 4.340 -0.006 0.000 0.234 179 R C 2.179 178.546 176.300 0.111 0.000 1.123 179 R CA 1.308 57.424 56.100 0.028 0.000 0.975 179 R CB -0.707 29.588 30.300 -0.009 0.000 0.866 179 R HN 0.234 nan 8.270 nan 0.000 0.446 180 A N 1.660 124.603 122.820 0.205 0.000 1.873 180 A HA -0.111 4.205 4.320 -0.006 0.000 0.215 180 A C 2.001 179.725 177.584 0.233 0.000 1.186 180 A CA 1.265 53.475 52.037 0.288 0.000 0.616 180 A CB -0.257 19.029 19.000 0.476 0.000 0.823 180 A HN 0.311 nan 8.150 nan 0.000 0.442 181 E N 0.086 120.404 120.200 0.197 0.000 2.110 181 E HA -0.135 4.212 4.350 -0.006 0.000 0.193 181 E C 1.991 178.679 176.600 0.148 0.000 0.988 181 E CA 1.008 57.480 56.400 0.120 0.000 0.804 181 E CB -0.425 29.312 29.700 0.061 0.000 0.745 181 E HN 0.730 nan 8.360 nan 0.000 0.458 182 I N 0.790 121.446 120.570 0.142 0.000 2.142 182 I HA -0.269 3.897 4.170 -0.006 0.000 0.240 182 I C 2.475 178.656 176.117 0.107 0.000 1.078 182 I CA 0.926 62.296 61.300 0.118 0.000 1.343 182 I CB -0.302 37.756 38.000 0.097 0.000 1.046 182 I HN 0.037 nan 8.210 nan 0.000 0.405 183 L N -0.595 120.694 121.223 0.110 0.000 2.083 183 L HA -0.259 4.077 4.340 -0.006 0.000 0.209 183 L C 2.669 179.616 176.870 0.129 0.000 1.083 183 L CA 1.370 56.267 54.840 0.094 0.000 0.752 183 L CB -0.729 41.377 42.059 0.078 0.000 0.899 183 L HN 0.273 nan 8.230 nan 0.000 0.433 184 Y N 0.797 121.131 120.300 0.057 0.000 2.242 184 Y HA -0.182 4.365 4.550 -0.006 0.000 0.291 184 Y C 2.705 178.614 175.900 0.015 0.000 1.137 184 Y CA 1.242 59.370 58.100 0.046 0.000 1.181 184 Y CB -0.064 38.416 38.460 0.033 0.000 0.989 184 Y HN -0.013 nan 8.280 nan 0.000 0.527 185 R N 0.238 120.742 120.500 0.007 0.000 2.105 185 R HA -0.099 4.238 4.340 -0.006 0.000 0.239 185 R C 1.871 178.104 176.300 -0.112 0.000 1.135 185 R CA 1.510 57.564 56.100 -0.075 0.000 0.967 185 R CB -0.889 29.419 30.300 0.013 0.000 0.861 185 R HN 0.431 nan 8.270 nan 0.000 0.442 186 L N 0.634 121.819 121.223 -0.062 0.000 2.640 186 L HA 0.149 4.485 4.340 -0.006 0.000 0.230 186 L C 0.065 176.897 176.870 -0.064 0.000 1.123 186 L CA -0.227 54.584 54.840 -0.049 0.000 0.900 186 L CB 0.109 42.165 42.059 -0.004 0.000 1.146 186 L HN -0.063 nan 8.230 nan 0.000 0.484 187 K N 1.004 121.344 120.400 -0.099 0.000 3.071 187 K HA -0.158 4.158 4.320 -0.006 0.000 0.265 187 K C -0.226 176.372 176.600 -0.004 0.000 1.060 187 K CA 0.801 57.047 56.287 -0.069 0.000 0.767 187 K CB -2.100 30.342 32.500 -0.097 0.000 1.241 187 K HN 0.355 nan 8.250 nan 0.000 0.486 188 I N 1.759 122.334 120.570 0.008 0.000 2.352 188 I HA 0.103 4.270 4.170 -0.006 0.000 0.290 188 I C -1.766 174.350 176.117 -0.001 0.000 1.036 188 I CA -2.217 59.086 61.300 0.004 0.000 1.336 188 I CB 0.792 38.791 38.000 -0.001 0.000 1.407 188 I HN -0.184 nan 8.210 nan 0.000 0.497 189 P HA -0.018 nan 4.420 nan 0.000 0.261 189 P C -1.798 175.416 177.300 -0.143 0.000 1.183 189 P CA -0.795 62.274 63.100 -0.053 0.000 0.761 189 P CB 0.094 31.784 31.700 -0.017 0.000 0.785 190 P HA -0.146 nan 4.420 nan 0.000 0.219 190 P C 0.397 177.314 177.300 -0.638 0.000 1.146 190 P CA 1.556 64.359 63.100 -0.495 0.000 0.808 190 P CB -0.023 31.243 31.700 -0.725 0.000 0.779 191 F N -0.297 119.531 119.950 -0.204 0.000 2.730 191 F HA 0.252 4.775 4.527 -0.007 0.000 0.295 191 F C 1.135 176.884 175.800 -0.084 0.000 1.143 191 F CA -0.406 57.512 58.000 -0.137 0.000 1.367 191 F CB -0.192 38.713 39.000 -0.158 0.000 0.970 191 F HN -0.244 nan 8.300 nan 0.000 0.514 192 E N 1.270 121.480 120.200 0.017 0.000 2.343 192 E HA 0.071 4.417 4.350 -0.006 0.000 0.269 192 E C 0.093 176.709 176.600 0.026 0.000 1.047 192 E CA -0.427 55.987 56.400 0.023 0.000 0.874 192 E CB 0.988 30.688 29.700 0.000 0.000 1.033 192 E HN 0.134 nan 8.360 nan 0.000 0.409 193 K N 1.372 121.795 120.400 0.037 0.000 2.472 193 K HA 0.014 4.330 4.320 -0.006 0.000 0.280 193 K C 0.990 177.622 176.600 0.053 0.000 1.028 193 K CA 0.180 56.495 56.287 0.047 0.000 1.045 193 K CB 0.558 33.083 32.500 0.042 0.000 0.902 193 K HN 0.553 nan 8.250 nan 0.000 0.478 194 A N 5.240 128.111 122.820 0.084 0.000 1.859 194 A HA -0.246 4.070 4.320 -0.006 0.000 0.217 194 A C 2.107 179.763 177.584 0.122 0.000 1.198 194 A CA 2.010 54.129 52.037 0.138 0.000 0.629 194 A CB -0.520 18.635 19.000 0.258 0.000 0.830 194 A HN 1.013 nan 8.150 nan 0.000 0.446 195 R N -0.309 120.263 120.500 0.121 0.000 2.139 195 R HA -0.132 4.204 4.340 -0.006 0.000 0.243 195 R C 2.278 178.566 176.300 -0.021 0.000 1.145 195 R CA 1.749 57.853 56.100 0.006 0.000 0.976 195 R CB -0.306 30.007 30.300 0.021 0.000 0.866 195 R HN 0.535 nan 8.270 nan 0.000 0.449 196 S N -0.262 115.443 115.700 0.007 0.000 2.382 196 S HA -0.092 4.374 4.470 -0.006 0.000 0.228 196 S C 1.778 176.372 174.600 -0.009 0.000 1.027 196 S CA 1.328 59.526 58.200 -0.003 0.000 0.991 196 S CB 0.054 63.258 63.200 0.008 0.000 0.823 196 S HN 0.183 nan 8.310 nan 0.000 0.469 197 V N 1.211 121.125 119.914 0.000 0.000 2.871 197 V HA 0.060 4.176 4.120 -0.006 0.000 0.256 197 V C 1.699 177.786 176.094 -0.011 0.000 1.082 197 V CA 1.150 63.450 62.300 0.001 0.000 1.105 197 V CB -0.576 31.255 31.823 0.013 0.000 0.713 197 V HN 0.414 nan 8.190 nan 0.000 0.473 198 L N -1.154 120.046 121.223 -0.038 0.000 2.515 198 L HA 0.146 4.483 4.340 -0.006 0.000 0.223 198 L C 2.276 179.083 176.870 -0.105 0.000 1.079 198 L CA 0.343 55.136 54.840 -0.078 0.000 0.857 198 L CB -0.311 41.659 42.059 -0.148 0.000 1.050 198 L HN 0.217 nan 8.230 nan 0.000 0.476 199 E N 1.269 121.411 120.200 -0.096 0.000 2.108 199 E HA -0.327 4.020 4.350 -0.006 0.000 0.203 199 E C 2.253 178.810 176.600 -0.071 0.000 1.022 199 E CA 1.679 58.025 56.400 -0.089 0.000 0.823 199 E CB -0.172 29.491 29.700 -0.062 0.000 0.744 199 E HN 0.526 nan 8.360 nan 0.000 0.456 200 A N 0.814 123.603 122.820 -0.051 0.000 2.024 200 A HA -0.166 4.150 4.320 -0.006 0.000 0.220 200 A C 2.071 179.628 177.584 -0.045 0.000 1.164 200 A CA 1.101 53.114 52.037 -0.039 0.000 0.643 200 A CB -0.528 18.457 19.000 -0.025 0.000 0.806 200 A HN 0.178 nan 8.150 nan 0.000 0.451 201 L N -0.530 120.658 121.223 -0.058 0.000 2.552 201 L HA -0.032 4.304 4.340 -0.006 0.000 0.227 201 L C 1.295 178.114 176.870 -0.084 0.000 1.146 201 L CA -0.188 54.614 54.840 -0.063 0.000 0.858 201 L CB -0.462 41.556 42.059 -0.068 0.000 0.969 201 L HN 0.401 nan 8.230 nan 0.000 0.451 209 E N 0.428 120.624 120.200 -0.007 0.000 2.184 209 E HA 0.298 4.644 4.350 -0.006 0.000 0.194 209 E C 0.130 176.728 176.600 -0.003 0.000 0.978 209 E CA 0.471 56.867 56.400 -0.007 0.000 0.998 209 E CB 0.111 29.804 29.700 -0.010 0.000 1.240 209 E HN 0.284 nan 8.360 nan 0.000 0.492 210 L N 2.262 123.484 121.223 -0.001 0.000 2.349 210 L HA 0.288 4.624 4.340 -0.006 0.000 0.275 210 L C 0.547 177.420 176.870 0.005 0.000 1.115 210 L CA -0.426 54.416 54.840 0.002 0.000 0.820 210 L CB 1.153 43.214 42.059 0.004 0.000 1.135 210 L HN 0.323 nan 8.230 nan 0.000 0.445 211 T N -0.560 113.997 114.554 0.005 0.000 2.816 211 T HA 0.149 4.495 4.350 -0.006 0.000 0.282 211 T C 0.965 175.671 174.700 0.009 0.000 0.993 211 T CA -0.746 61.358 62.100 0.006 0.000 0.994 211 T CB 1.129 70.000 68.868 0.005 0.000 1.025 211 T HN 0.475 nan 8.240 nan 0.000 0.529 212 L N 1.330 122.560 121.223 0.010 0.000 2.042 212 L HA -0.046 4.290 4.340 -0.006 0.000 0.210 212 L C 2.641 179.518 176.870 0.011 0.000 1.076 212 L CA 1.995 56.842 54.840 0.012 0.000 0.749 212 L CB -1.294 40.773 42.059 0.012 0.000 0.893 212 L HN 0.836 nan 8.230 nan 0.000 0.432 213 S N -0.850 114.855 115.700 0.009 0.000 2.382 213 S HA -0.205 4.261 4.470 -0.006 0.000 0.228 213 S C 1.838 176.443 174.600 0.008 0.000 1.027 213 S CA 1.404 59.609 58.200 0.008 0.000 0.991 213 S CB -0.265 62.939 63.200 0.006 0.000 0.823 213 S HN 0.602 nan 8.310 nan 0.000 0.469 214 Q N 0.756 120.560 119.800 0.007 0.000 2.083 214 Q HA -0.020 4.317 4.340 -0.006 0.000 0.198 214 Q C 2.133 178.138 176.000 0.009 0.000 0.969 214 Q CA 0.962 56.769 55.803 0.007 0.000 0.838 214 Q CB -0.128 28.614 28.738 0.005 0.000 0.900 214 Q HN 0.464 nan 8.270 nan 0.000 0.436 215 K N 0.528 120.935 120.400 0.012 0.000 2.097 215 K HA -0.085 4.231 4.320 -0.006 0.000 0.205 215 K C 1.992 178.601 176.600 0.016 0.000 1.050 215 K CA 0.951 57.248 56.287 0.016 0.000 0.938 215 K CB -0.053 32.460 32.500 0.020 0.000 0.718 215 K HN 0.197 nan 8.250 nan 0.000 0.442 216 I N 0.633 121.212 120.570 0.014 0.000 2.361 216 I HA -0.253 3.913 4.170 -0.006 0.000 0.251 216 I C 2.596 178.719 176.117 0.011 0.000 1.133 216 I CA 1.055 62.363 61.300 0.013 0.000 1.413 216 I CB -0.127 37.880 38.000 0.012 0.000 1.073 216 I HN 0.148 nan 8.210 nan 0.000 0.424 217 R N 0.383 120.888 120.500 0.009 0.000 2.161 217 R HA -0.075 4.261 4.340 -0.006 0.000 0.213 217 R C 1.801 178.105 176.300 0.007 0.000 1.055 217 R CA 1.709 57.814 56.100 0.007 0.000 0.996 217 R CB 0.151 30.455 30.300 0.006 0.000 0.901 217 R HN 0.428 nan 8.270 nan 0.000 0.456 218 T N -4.114 110.445 114.554 0.009 0.000 3.058 218 T HA 0.309 4.656 4.350 -0.006 0.000 0.278 218 T C 1.149 175.856 174.700 0.012 0.000 0.974 218 T CA -0.463 61.642 62.100 0.008 0.000 0.893 218 T CB 0.529 69.401 68.868 0.006 0.000 1.138 218 T HN 0.057 nan 8.240 nan 0.000 0.529 219 K N -0.236 120.174 120.400 0.015 0.000 2.443 219 K HA 0.390 4.706 4.320 -0.006 0.000 0.200 219 K C 1.633 178.246 176.600 0.022 0.000 1.278 219 K CA 0.019 56.319 56.287 0.021 0.000 0.925 219 K CB 0.006 32.522 32.500 0.027 0.000 1.225 219 K HN 0.023 nan 8.250 nan 0.000 0.514 220 L N 2.468 123.703 121.223 0.019 0.000 1.997 220 L HA -0.245 4.091 4.340 -0.006 0.000 0.216 220 L C 1.509 178.389 176.870 0.017 0.000 1.074 220 L CA 2.022 56.873 54.840 0.019 0.000 0.763 220 L CB -0.239 41.830 42.059 0.016 0.000 0.890 220 L HN 0.176 nan 8.230 nan 0.000 0.434 221 Q N -0.925 118.883 119.800 0.013 0.000 2.280 221 Q HA 0.112 4.449 4.340 -0.006 0.000 0.202 221 Q C -0.461 175.544 176.000 0.009 0.000 0.903 221 Q CA 0.108 55.917 55.803 0.010 0.000 0.948 221 Q CB 0.075 28.817 28.738 0.006 0.000 1.058 221 Q HN 0.528 nan 8.270 nan 0.000 0.493 222 N N 1.240 119.948 118.700 0.013 0.000 2.687 222 N HA 0.144 4.880 4.740 -0.006 0.000 0.275 222 N C -2.776 172.747 175.510 0.023 0.000 1.789 222 N CA -0.911 52.147 53.050 0.013 0.000 0.806 222 N CB 0.981 39.474 38.487 0.010 0.000 1.256 222 N HN 0.061 nan 8.380 nan 0.000 0.500 223 P HA 0.106 nan 4.420 nan 0.000 0.271 223 P C -0.582 176.750 177.300 0.053 0.000 1.218 223 P CA -0.046 63.081 63.100 0.045 0.000 0.780 223 P CB 0.999 32.727 31.700 0.046 0.000 0.901 224 D N 1.255 121.698 120.400 0.073 0.000 2.388 224 D HA 0.074 4.711 4.640 -0.006 0.000 0.254 224 D C 1.296 177.664 176.300 0.113 0.000 1.111 224 D CA -0.789 53.257 54.000 0.077 0.000 0.993 224 D CB 0.252 41.093 40.800 0.068 0.000 1.118 224 D HN 0.099 nan 8.370 nan 0.000 0.502 225 L N 0.247 121.537 121.223 0.110 0.000 2.051 225 L HA -0.176 4.161 4.340 -0.006 0.000 0.214 225 L C 1.801 178.821 176.870 0.251 0.000 1.076 225 L CA 1.762 56.691 54.840 0.149 0.000 0.758 225 L CB -0.681 41.454 42.059 0.127 0.000 0.890 225 L HN 0.633 nan 8.230 nan 0.000 0.433 226 L N -1.069 120.319 121.223 0.274 0.000 2.093 226 L HA -0.187 4.150 4.340 -0.006 0.000 0.208 226 L C 2.499 179.700 176.870 0.552 0.000 1.085 226 L CA 1.328 56.425 54.840 0.429 0.000 0.755 226 L CB -0.622 41.560 42.059 0.205 0.000 0.904 226 L HN 0.366 nan 8.230 nan 0.000 0.435 227 E N 0.297 120.715 120.200 0.363 0.000 2.077 227 E HA -0.197 4.149 4.350 -0.006 0.000 0.193 227 E C 2.310 179.010 176.600 0.167 0.000 0.989 227 E CA 1.019 57.559 56.400 0.234 0.000 0.800 227 E CB -0.081 29.700 29.700 0.136 0.000 0.746 227 E HN 0.476 nan 8.360 nan 0.000 0.452 228 L N 0.231 121.562 121.223 0.181 0.000 2.217 228 L HA -0.139 4.197 4.340 -0.006 0.000 0.211 228 L C 2.346 179.316 176.870 0.167 0.000 1.107 228 L CA 0.296 55.221 54.840 0.141 0.000 0.783 228 L CB -0.244 41.888 42.059 0.122 0.000 0.919 228 L HN 0.281 nan 8.230 nan 0.000 0.442 229 C N -0.985 118.476 119.300 0.269 0.000 2.422 229 C HA -0.162 4.294 4.460 -0.006 0.000 0.286 229 C C 2.602 177.666 174.990 0.124 0.000 1.412 229 C CA 1.035 60.194 59.018 0.235 0.000 1.786 229 C CB -1.169 26.832 27.740 0.435 0.000 1.835 229 C HN 0.601 nan 8.230 nan 0.000 0.533 230 H N 0.749 119.852 119.070 0.054 0.000 2.393 230 H HA 0.004 4.556 4.556 -0.006 0.000 0.307 230 H C 2.305 177.584 175.328 -0.081 0.000 1.038 230 H CA 1.915 57.923 56.048 -0.067 0.000 1.351 230 H CB -0.255 29.365 29.762 -0.237 0.000 1.464 230 H HN 0.342 nan 8.280 nan 0.000 0.575 231 S N -0.137 115.451 115.700 -0.187 0.000 2.402 231 S HA -0.095 4.371 4.470 -0.006 0.000 0.229 231 S C 2.099 176.657 174.600 -0.071 0.000 1.021 231 S CA 1.124 59.207 58.200 -0.196 0.000 0.974 231 S CB -0.797 62.373 63.200 -0.049 0.000 0.800 231 S HN 0.205 nan 8.310 nan 0.000 0.484 232 V N 3.816 123.753 119.914 0.038 0.000 2.261 232 V HA -0.050 4.066 4.120 -0.006 0.000 0.246 232 V C -0.139 176.047 176.094 0.153 0.000 1.047 232 V CA 1.967 64.380 62.300 0.189 0.000 1.015 232 V CB -1.584 30.379 31.823 0.234 0.000 0.642 232 V HN 0.453 nan 8.190 nan 0.000 0.446 233 P HA -0.178 nan 4.420 nan 0.000 0.221 233 P C 1.492 178.704 177.300 -0.146 0.000 1.150 233 P CA 1.409 64.485 63.100 -0.041 0.000 0.800 233 P CB 0.025 31.679 31.700 -0.077 0.000 0.787 234 K N 0.613 120.883 120.400 -0.218 0.000 2.211 234 K HA -0.134 4.182 4.320 -0.006 0.000 0.203 234 K C 2.015 178.512 176.600 -0.172 0.000 1.050 234 K CA 1.097 57.227 56.287 -0.261 0.000 0.945 234 K CB -0.095 32.170 32.500 -0.392 0.000 0.732 234 K HN 0.075 nan 8.250 nan 0.000 0.451 235 E N -0.180 119.952 120.200 -0.113 0.000 2.106 235 E HA -0.145 4.201 4.350 -0.006 0.000 0.192 235 E C 1.852 178.259 176.600 -0.322 0.000 0.984 235 E CA 1.233 57.574 56.400 -0.099 0.000 0.806 235 E CB 0.166 29.958 29.700 0.154 0.000 0.750 235 E HN 0.097 nan 8.360 nan 0.000 0.458 236 V N 0.806 120.448 119.914 -0.453 0.000 2.427 236 V HA -0.209 3.907 4.120 -0.006 0.000 0.248 236 V C 2.312 178.269 176.094 -0.228 0.000 1.051 236 V CA 1.130 63.128 62.300 -0.502 0.000 1.048 236 V CB -0.348 31.252 31.823 -0.372 0.000 0.666 236 V HN 0.125 nan 8.190 nan 0.000 0.456 237 V N 0.056 119.874 119.914 -0.160 0.000 2.295 237 V HA -0.319 3.797 4.120 -0.006 0.000 0.246 237 V C 3.076 179.140 176.094 -0.051 0.000 1.049 237 V CA 2.650 64.906 62.300 -0.073 0.000 1.024 237 V CB -1.244 30.503 31.823 -0.125 0.000 0.648 237 V HN 0.683 nan 8.190 nan 0.000 0.447 238 Q N -0.567 119.184 119.800 -0.082 0.000 2.084 238 Q HA -0.228 4.108 4.340 -0.006 0.000 0.202 238 Q C 2.176 178.148 176.000 -0.045 0.000 0.978 238 Q CA 2.219 57.994 55.803 -0.047 0.000 0.844 238 Q CB -0.894 27.816 28.738 -0.046 0.000 0.898 238 Q HN 0.587 nan 8.270 nan 0.000 0.426 239 L N 0.547 121.713 121.223 -0.094 0.000 2.083 239 L HA 0.097 4.434 4.340 -0.006 0.000 0.209 239 L C 2.554 179.401 176.870 -0.038 0.000 1.083 239 L CA 2.262 57.054 54.840 -0.080 0.000 0.752 239 L CB -0.790 41.166 42.059 -0.171 0.000 0.899 239 L HN 0.420 nan 8.230 nan 0.000 0.433 240 G N -1.615 107.163 108.800 -0.035 0.000 2.471 240 G HA2 0.163 4.119 3.960 -0.006 0.000 0.219 240 G HA3 0.163 4.119 3.960 -0.006 0.000 0.219 240 G C 1.197 176.117 174.900 0.033 0.000 1.125 240 G CA 0.681 45.785 45.100 0.008 0.000 0.775 240 G HN 0.827 nan 8.290 nan 0.000 0.548 241 G N 0.651 109.469 108.800 0.030 0.000 2.685 241 G HA2 -0.386 3.570 3.960 -0.006 0.000 0.329 241 G HA3 -0.386 3.570 3.960 -0.006 0.000 0.329 241 G C 0.808 175.746 174.900 0.064 0.000 1.271 241 G CA 0.659 45.784 45.100 0.042 0.000 1.003 241 G HN 0.562 nan 8.290 nan 0.000 0.549 242 R N 1.299 121.838 120.500 0.065 0.000 2.700 242 R HA 0.360 4.696 4.340 -0.006 0.000 0.377 242 R C 2.083 178.435 176.300 0.087 0.000 1.130 242 R CA 0.545 56.699 56.100 0.089 0.000 1.055 242 R CB 0.381 30.731 30.300 0.083 0.000 1.387 242 R HN 0.557 nan 8.270 nan 0.000 0.580 243 G N 0.150 108.989 108.800 0.065 0.000 2.484 243 G HA2 -0.237 3.720 3.960 -0.006 0.000 0.218 243 G HA3 -0.237 3.720 3.960 -0.006 0.000 0.218 243 G C 0.291 175.180 174.900 -0.018 0.000 1.130 243 G CA 0.092 45.206 45.100 0.022 0.000 0.784 243 G HN 0.266 nan 8.290 nan 0.000 0.543 244 Y N 1.201 121.450 120.300 -0.084 0.000 2.620 244 Y HA 0.328 4.875 4.550 -0.005 0.000 0.330 244 Y C 1.469 177.063 175.900 -0.510 0.000 1.186 244 Y CA 0.806 58.794 58.100 -0.186 0.000 1.467 244 Y CB 0.772 39.190 38.460 -0.070 0.000 1.262 244 Y HN 0.279 nan 8.280 nan 0.000 0.550 245 G N 2.920 111.171 108.800 -0.915 0.000 2.179 245 G HA2 -0.308 3.649 3.960 -0.006 0.000 0.260 245 G HA3 -0.308 3.649 3.960 -0.006 0.000 0.260 245 G C 0.324 174.884 174.900 -0.567 0.000 0.977 245 G CA 0.590 44.955 45.100 -1.225 0.000 0.641 245 G HN 1.131 nan 8.290 nan 0.000 0.533 246 S N -0.832 114.671 115.700 -0.328 0.000 2.677 246 S HA 0.669 5.135 4.470 -0.006 0.000 0.290 246 S C 0.743 175.261 174.600 -0.135 0.000 1.124 246 S CA 0.252 58.366 58.200 -0.142 0.000 1.017 246 S CB 1.208 64.371 63.200 -0.061 0.000 1.215 246 S HN 0.261 nan 8.310 nan 0.000 0.524 247 E N 0.638 120.792 120.200 -0.076 0.000 2.463 247 E HA 0.121 4.467 4.350 -0.006 0.000 0.193 247 E C 0.499 177.067 176.600 -0.054 0.000 1.041 247 E CA 0.214 56.575 56.400 -0.066 0.000 0.879 247 E CB 0.204 29.880 29.700 -0.039 0.000 0.997 247 E HN 0.647 nan 8.360 nan 0.000 0.478 248 S N -0.278 115.390 115.700 -0.053 0.000 2.763 248 S HA 0.123 4.589 4.470 -0.006 0.000 0.237 248 S C 1.675 176.257 174.600 -0.030 0.000 0.966 248 S CA -0.064 58.118 58.200 -0.030 0.000 1.017 248 S CB 0.245 63.436 63.200 -0.015 0.000 0.780 248 S HN 0.287 nan 8.310 nan 0.000 0.476 249 G N 2.506 111.272 108.800 -0.057 0.000 2.469 249 G HA2 -0.210 3.746 3.960 -0.006 0.000 0.219 249 G HA3 -0.210 3.746 3.960 -0.006 0.000 0.219 249 G C 1.497 176.406 174.900 0.015 0.000 1.150 249 G CA 0.732 45.800 45.100 -0.053 0.000 0.763 249 G HN 0.511 nan 8.290 nan 0.000 0.561 250 E N 0.405 120.615 120.200 0.018 0.000 2.031 250 E HA -0.130 4.216 4.350 -0.006 0.000 0.193 250 E C 2.268 178.923 176.600 0.091 0.000 0.994 250 E CA 1.119 57.557 56.400 0.063 0.000 0.800 250 E CB -0.473 29.248 29.700 0.035 0.000 0.752 250 E HN 0.705 nan 8.360 nan 0.000 0.447 251 E N 0.741 120.973 120.200 0.052 0.000 2.077 251 E HA -0.200 4.146 4.350 -0.006 0.000 0.193 251 E C 1.471 178.106 176.600 0.058 0.000 0.989 251 E CA 1.312 57.739 56.400 0.045 0.000 0.800 251 E CB 0.127 29.842 29.700 0.025 0.000 0.746 251 E HN 0.110 nan 8.360 nan 0.000 0.452 252 D N 0.004 120.441 120.400 0.062 0.000 2.117 252 D HA -0.165 4.472 4.640 -0.006 0.000 0.197 252 D C 1.679 178.058 176.300 0.131 0.000 0.987 252 D CA 0.794 54.836 54.000 0.070 0.000 0.829 252 D CB -0.436 40.388 40.800 0.041 0.000 0.961 252 D HN 0.221 nan 8.370 nan 0.000 0.460 253 F N 1.673 121.633 119.950 0.016 0.000 2.234 253 F HA -0.024 4.501 4.527 -0.003 0.000 0.299 253 F C 2.186 178.052 175.800 0.110 0.000 1.087 253 F CA 0.957 58.994 58.000 0.062 0.000 1.340 253 F CB -0.207 38.805 39.000 0.020 0.000 1.031 253 F HN -0.088 nan 8.300 nan 0.000 0.500 254 A N 0.178 123.013 122.820 0.025 0.000 1.933 254 A HA -0.017 4.299 4.320 -0.006 0.000 0.218 254 A C 2.408 179.943 177.584 -0.082 0.000 1.175 254 A CA 1.612 53.611 52.037 -0.064 0.000 0.628 254 A CB -1.420 17.588 19.000 0.014 0.000 0.814 254 A HN 0.433 nan 8.150 nan 0.000 0.444 255 A N -1.340 121.472 122.820 -0.014 0.000 1.929 255 A HA 0.042 4.358 4.320 -0.006 0.000 0.216 255 A C 2.006 179.604 177.584 0.024 0.000 1.176 255 A CA 1.430 53.472 52.037 0.009 0.000 0.628 255 A CB -0.647 18.372 19.000 0.031 0.000 0.816 255 A HN 0.630 nan 8.150 nan 0.000 0.444 256 F N 0.733 120.590 119.950 -0.155 0.000 2.134 256 F HA -0.131 4.392 4.527 -0.006 0.000 0.299 256 F C 2.331 178.024 175.800 -0.178 0.000 1.097 256 F CA 1.910 59.813 58.000 -0.162 0.000 1.264 256 F CB -0.292 38.572 39.000 -0.226 0.000 1.001 256 F HN 0.212 nan 8.300 nan 0.000 0.479 257 R N 0.458 120.721 120.500 -0.395 0.000 2.083 257 R HA -0.189 4.147 4.340 -0.006 0.000 0.237 257 R C 2.234 178.351 176.300 -0.305 0.000 1.137 257 R CA 1.580 57.403 56.100 -0.462 0.000 0.951 257 R CB -0.748 29.259 30.300 -0.488 0.000 0.851 257 R HN 0.367 nan 8.270 nan 0.000 0.434 258 A N -0.452 122.255 122.820 -0.188 0.000 2.067 258 A HA -0.166 4.150 4.320 -0.006 0.000 0.219 258 A C 1.750 179.279 177.584 -0.091 0.000 1.158 258 A CA 0.956 52.920 52.037 -0.121 0.000 0.661 258 A CB -0.769 18.193 19.000 -0.062 0.000 0.801 258 A HN 0.750 nan 8.150 nan 0.000 0.452 259 W N 0.503 121.629 121.300 -0.290 0.000 2.476 259 W HA 0.205 4.861 4.660 -0.007 0.000 0.281 259 W C 0.211 176.549 176.519 -0.302 0.000 1.230 259 W CA 0.306 57.495 57.345 -0.260 0.000 1.287 259 W CB -0.139 29.167 29.460 -0.257 0.000 1.108 259 W HN 0.083 nan 8.180 nan 0.000 0.567 260 L N 2.264 123.212 121.223 -0.458 0.000 2.485 260 L HA 0.060 4.396 4.340 -0.006 0.000 0.275 260 L C 1.380 177.942 176.870 -0.513 0.000 1.207 260 L CA 0.477 54.959 54.840 -0.596 0.000 0.855 260 L CB 0.457 42.236 42.059 -0.468 0.000 1.114 260 L HN 0.028 nan 8.230 nan 0.000 0.485 261 R N 1.067 121.245 120.500 -0.536 0.000 2.394 261 R HA 0.115 4.452 4.340 -0.006 0.000 0.220 261 R C 1.035 176.933 176.300 -0.670 0.000 0.887 261 R CA 0.097 55.909 56.100 -0.481 0.000 1.034 261 R CB 0.324 30.421 30.300 -0.338 0.000 1.179 261 R HN 0.803 nan 8.270 nan 0.000 0.561 262 C N -0.925 118.031 119.300 -0.574 0.000 2.794 262 C HA 0.267 4.723 4.460 -0.006 0.000 0.443 262 C C 0.258 175.070 174.990 -0.297 0.000 1.484 262 C CA -0.427 58.276 59.018 -0.526 0.000 2.501 262 C CB -0.388 27.047 27.740 -0.508 0.000 2.715 262 C HN 0.412 nan 8.230 nan 0.000 0.570 263 Y N 2.609 122.727 120.300 -0.303 0.000 2.865 263 Y HA 0.341 4.887 4.550 -0.007 0.000 0.338 263 Y C 1.379 176.788 175.900 -0.818 0.000 1.269 263 Y CA 1.899 59.744 58.100 -0.424 0.000 1.585 263 Y CB 0.109 38.483 38.460 -0.144 0.000 1.224 263 Y HN 0.786 nan 8.280 nan 0.000 0.554 264 G N 5.420 112.856 108.800 -2.273 0.000 2.233 264 G HA2 -0.287 3.669 3.960 -0.006 0.000 0.270 264 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.270 264 G C 0.071 174.372 174.900 -0.999 0.000 1.011 264 G CA 0.267 44.184 45.100 -1.972 0.000 0.762 264 G HN 0.509 nan 8.290 nan 0.000 0.511 265 M N -0.053 119.100 119.600 -0.746 0.000 2.274 265 M HA 0.328 4.804 4.480 -0.006 0.000 0.344 265 M C -2.033 174.126 176.300 -0.234 0.000 1.161 265 M CA -2.525 52.541 55.300 -0.390 0.000 1.126 265 M CB 0.466 32.865 32.600 -0.335 0.000 1.522 265 M HN -0.158 nan 8.290 nan 0.000 0.461 266 P HA 0.192 nan 4.420 nan 0.000 0.266 266 P C 0.813 178.086 177.300 -0.045 0.000 1.195 266 P CA 0.898 63.956 63.100 -0.071 0.000 0.768 266 P CB 0.542 32.202 31.700 -0.066 0.000 0.838 267 G N 1.711 110.505 108.800 -0.009 0.000 2.363 267 G HA2 -0.249 3.707 3.960 -0.006 0.000 0.238 267 G HA3 -0.249 3.707 3.960 -0.006 0.000 0.238 267 G C 0.276 175.169 174.900 -0.010 0.000 1.062 267 G CA -0.248 44.845 45.100 -0.011 0.000 0.629 267 G HN 0.423 nan 8.290 nan 0.000 0.514 268 M N 1.899 121.505 119.600 0.009 0.000 2.249 268 M HA 0.423 4.899 4.480 -0.006 0.000 0.340 268 M C 0.949 177.227 176.300 -0.037 0.000 1.166 268 M CA 0.281 55.591 55.300 0.016 0.000 1.115 268 M CB 0.577 33.241 32.600 0.107 0.000 1.606 268 M HN 0.237 nan 8.290 nan 0.000 0.448 269 S N 1.478 116.965 115.700 -0.355 0.000 2.652 269 S HA 0.629 5.096 4.470 -0.006 0.000 0.270 269 S C -0.019 174.064 174.600 -0.863 0.000 1.243 269 S CA -0.804 57.000 58.200 -0.661 0.000 0.999 269 S CB 1.172 63.744 63.200 -1.046 0.000 0.973 269 S HN 0.736 nan 8.310 nan 0.000 0.544 270 S N 0.723 115.988 115.700 -0.724 0.000 2.536 270 S HA 0.800 5.266 4.470 -0.006 0.000 0.271 270 S C -1.209 173.277 174.600 -0.191 0.000 1.134 270 S CA -0.877 56.900 58.200 -0.705 0.000 0.897 270 S CB 0.678 62.995 63.200 -1.472 0.000 1.094 270 S HN 0.535 nan 8.310 nan 0.000 0.473 271 L N 0.897 122.141 121.223 0.034 0.000 2.491 271 L HA 0.575 4.912 4.340 -0.006 0.000 0.254 271 L C -1.150 175.780 176.870 0.101 0.000 1.048 271 L CA -0.980 53.941 54.840 0.135 0.000 0.855 271 L CB 2.269 44.540 42.059 0.353 0.000 1.466 271 L HN 0.616 nan 8.230 nan 0.000 0.409 272 Q N 1.183 121.040 119.800 0.095 0.000 2.307 272 Q HA 0.321 4.657 4.340 -0.006 0.000 0.262 272 Q C -1.244 174.854 176.000 0.164 0.000 0.961 272 Q CA -0.756 55.106 55.803 0.098 0.000 0.882 272 Q CB 2.066 30.831 28.738 0.044 0.000 1.264 272 Q HN 0.591 nan 8.270 nan 0.000 0.446 273 D N 0.209 120.726 120.400 0.195 0.000 2.447 273 D HA 0.074 4.711 4.640 -0.006 0.000 0.265 273 D C 0.999 177.346 176.300 0.077 0.000 1.250 273 D CA -0.583 53.547 54.000 0.217 0.000 1.046 273 D CB 0.753 41.661 40.800 0.180 0.000 1.095 273 D HN 0.491 nan 8.370 nan 0.000 0.555 274 R N -1.215 119.273 120.500 -0.021 0.000 2.193 274 R HA -0.138 4.198 4.340 -0.006 0.000 0.229 274 R C 1.114 177.305 176.300 -0.182 0.000 1.110 274 R CA 1.120 57.133 56.100 -0.144 0.000 0.988 274 R CB -0.621 29.533 30.300 -0.243 0.000 0.871 274 R HN 0.467 nan 8.270 nan 0.000 0.458 275 H N -0.265 118.837 119.070 0.053 0.000 2.548 275 H HA 0.196 4.749 4.556 -0.006 0.000 0.265 275 H C 1.318 176.670 175.328 0.041 0.000 0.969 275 H CA 0.808 56.880 56.048 0.040 0.000 1.155 275 H CB 0.943 30.729 29.762 0.039 0.000 1.394 275 H HN 0.597 nan 8.280 nan 0.000 0.570 276 G N 1.279 110.158 108.800 0.132 0.000 2.175 276 G HA2 -0.277 3.679 3.960 -0.006 0.000 0.244 276 G HA3 -0.277 3.679 3.960 -0.006 0.000 0.244 276 G C 0.335 175.302 174.900 0.113 0.000 0.982 276 G CA -0.172 44.987 45.100 0.099 0.000 0.641 276 G HN 0.329 nan 8.290 nan 0.000 0.527 277 R N 0.811 121.399 120.500 0.147 0.000 2.441 277 R HA 0.489 4.826 4.340 -0.006 0.000 0.284 277 R C -0.103 176.284 176.300 0.144 0.000 1.070 277 R CA 0.032 56.223 56.100 0.151 0.000 1.047 277 R CB 0.650 31.045 30.300 0.159 0.000 1.016 277 R HN 0.145 nan 8.270 nan 0.000 0.477 278 T N 3.452 118.099 114.554 0.155 0.000 2.794 278 T HA 0.219 4.566 4.350 -0.006 0.000 0.296 278 T C -0.100 174.679 174.700 0.132 0.000 0.949 278 T CA -0.248 61.901 62.100 0.082 0.000 1.101 278 T CB 0.486 69.373 68.868 0.030 0.000 0.905 278 T HN 0.279 nan 8.240 nan 0.000 0.516 279 I N 3.635 124.240 120.570 0.059 0.000 2.378 279 I HA 0.529 4.696 4.170 -0.006 0.000 0.291 279 I C -1.522 174.676 176.117 0.136 0.000 0.992 279 I CA -1.377 60.017 61.300 0.158 0.000 1.154 279 I CB 0.739 38.776 38.000 0.063 0.000 1.315 279 I HN 0.592 nan 8.210 nan 0.000 0.448 280 W N 8.337 129.783 121.300 0.243 0.000 2.438 280 W HA 0.617 5.273 4.660 -0.007 0.000 0.324 280 W C -0.669 176.033 176.519 0.305 0.000 1.119 280 W CA -0.088 57.348 57.345 0.152 0.000 1.221 280 W CB 1.180 30.614 29.460 -0.043 0.000 1.253 280 W HN 0.411 nan 8.180 nan 0.000 0.555 281 F N -0.389 119.692 119.950 0.219 0.000 2.831 281 F HA 0.538 5.061 4.527 -0.006 0.000 0.318 281 F C -1.417 174.496 175.800 0.188 0.000 1.174 281 F CA -1.852 56.264 58.000 0.192 0.000 0.918 281 F CB 1.481 40.559 39.000 0.130 0.000 1.364 281 F HN 0.274 nan 8.300 nan 0.000 0.475 282 Q N 1.209 121.221 119.800 0.353 0.000 2.292 282 Q HA 0.575 4.912 4.340 -0.006 0.000 0.270 282 Q C -0.055 176.106 176.000 0.268 0.000 1.024 282 Q CA 0.101 56.030 55.803 0.210 0.000 0.768 282 Q CB 1.884 30.815 28.738 0.321 0.000 1.250 282 Q HN 1.697 nan 8.270 nan 0.000 0.447 283 G N 3.515 112.430 108.800 0.191 0.000 2.475 283 G HA2 -0.279 3.677 3.960 -0.006 0.000 0.223 283 G HA3 -0.279 3.677 3.960 -0.006 0.000 0.223 283 G C -0.856 174.223 174.900 0.300 0.000 1.201 283 G CA -0.243 44.977 45.100 0.199 0.000 0.962 283 G HN 0.792 nan 8.290 nan 0.000 0.586 284 D N 2.264 122.793 120.400 0.214 0.000 2.434 284 D HA 0.367 5.003 4.640 -0.006 0.000 0.252 284 D C 0.196 176.601 176.300 0.175 0.000 1.185 284 D CA -0.489 53.618 54.000 0.179 0.000 0.886 284 D CB 1.120 41.978 40.800 0.097 0.000 1.148 284 D HN 0.185 nan 8.370 nan 0.000 0.483 285 P HA 0.091 nan 4.420 nan 0.000 0.219 285 P C 0.410 177.693 177.300 -0.028 0.000 1.150 285 P CA 0.864 63.883 63.100 -0.134 0.000 0.814 285 P CB 0.155 31.870 31.700 0.025 0.000 0.787 286 G N 0.110 108.930 108.800 0.033 0.000 2.459 286 G HA2 -0.056 3.900 3.960 -0.006 0.000 0.685 286 G HA3 -0.056 3.900 3.960 -0.006 0.000 0.685 286 G C -2.478 172.446 174.900 0.041 0.000 1.303 286 G CA -0.197 44.937 45.100 0.057 0.000 0.907 286 G HN -0.103 nan 8.290 nan 0.000 0.632 287 P HA -0.011 nan 4.420 nan 0.000 0.218 287 P C 1.582 178.875 177.300 -0.012 0.000 1.149 287 P CA 1.006 64.111 63.100 0.007 0.000 0.817 287 P CB 0.148 31.856 31.700 0.014 0.000 0.785 288 L N -0.886 120.355 121.223 0.031 0.000 2.653 288 L HA 0.278 4.614 4.340 -0.006 0.000 0.232 288 L C 1.108 177.854 176.870 -0.208 0.000 1.169 288 L CA -0.682 54.158 54.840 0.001 0.000 0.951 288 L CB -0.595 41.531 42.059 0.111 0.000 1.181 288 L HN -0.145 nan 8.230 nan 0.000 0.460 289 A N 1.847 124.440 122.820 -0.379 0.000 2.511 289 A HA 0.356 4.673 4.320 -0.006 0.000 0.242 289 A C -1.496 175.716 177.584 -0.621 0.000 1.069 289 A CA -0.824 50.654 52.037 -0.932 0.000 0.763 289 A CB -0.435 18.247 19.000 -0.530 0.000 1.001 289 A HN 0.116 nan 8.150 nan 0.000 0.498 290 P HA 0.000 nan 4.420 nan 0.000 0.216 290 P CA 0.000 62.890 63.100 -0.350 0.000 0.800 290 P CB 0.000 31.523 31.700 -0.295 0.000 0.726