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 1qop_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTLLNPYFGE FGGMYVPQIL MPALNQLEEA FVSAQKDPEF QAQFADLLKN DATA SEQUENCE YAGRPTALTK CQNITAGTRT TLYLKREDLL HGGAHKTNQV LGQALLAKRM DATA SEQUENCE GKSEIIAETG AGQHGVASAL ASALLGLKCR IYMGAKDVER QSPNVFRMRL DATA SEQUENCE MGAEVIPVHS GSATLKDACN EALRDWSGSY ETAHYMLGTA AGPHPYPTIV DATA SEQUENCE REFQRMIGEE TKAQILDKEG RLPDAVIACV GGGSNAIGMF ADFINDTSVG DATA SEQUENCE LIGVEPGGHG IETGEHGAPL KHGRVGIYFG MKAPMMQTAD GQIEESYSIS DATA SEQUENCE AGLDFPSVGP QHAYLNSIGR ADYVSITDDE ALEAFKTLCR HEGIIPALES DATA SEQUENCE SHALAHALKM MREQPEKEQL LVVNLSGRGD KDIFTVHDIL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.683 174.700 -0.029 0.000 1.109 2 T CA 0.000 62.078 62.100 -0.036 0.000 1.349 2 T CB 0.000 68.849 68.868 -0.032 0.000 0.612 3 T N 0.229 114.764 114.554 -0.031 0.000 2.883 3 T HA 0.706 5.056 4.350 -0.000 0.000 0.296 3 T C 0.956 175.652 174.700 -0.008 0.000 1.117 3 T CA -1.006 61.090 62.100 -0.007 0.000 1.006 3 T CB 1.200 70.064 68.868 -0.008 0.000 1.191 3 T HN 0.341 nan 8.240 nan 0.000 0.508 4 L N -0.160 121.077 121.223 0.023 0.000 2.209 4 L HA 0.340 4.679 4.340 -0.000 0.000 0.207 4 L C 0.385 177.261 176.870 0.011 0.000 1.094 4 L CA 0.672 55.520 54.840 0.013 0.000 0.790 4 L CB -0.221 41.851 42.059 0.022 0.000 0.932 4 L HN 0.425 nan 8.230 nan 0.000 0.447 5 L N -1.029 120.219 121.223 0.041 0.000 2.323 5 L HA 0.343 4.683 4.340 -0.000 0.000 0.265 5 L C -0.190 176.573 176.870 -0.178 0.000 1.012 5 L CA -0.920 53.923 54.840 0.005 0.000 0.820 5 L CB 1.319 43.469 42.059 0.151 0.000 1.334 5 L HN -0.103 nan 8.230 nan 0.000 0.427 6 N N 1.899 120.463 118.700 -0.228 0.000 2.452 6 N HA 0.115 4.855 4.740 -0.000 0.000 0.266 6 N C -1.981 173.144 175.510 -0.642 0.000 1.175 6 N CA -1.358 51.483 53.050 -0.348 0.000 0.945 6 N CB 1.261 39.576 38.487 -0.286 0.000 1.063 6 N HN 0.274 nan 8.380 nan 0.000 0.472 7 P HA 0.067 nan 4.420 nan 0.000 0.241 7 P C -0.758 176.149 177.300 -0.655 0.000 1.191 7 P CA 0.821 63.367 63.100 -0.924 0.000 0.771 7 P CB 0.079 31.377 31.700 -0.670 0.000 0.929 8 Y N -1.272 118.744 120.300 -0.473 0.000 2.509 8 Y HA 0.508 5.058 4.550 -0.000 0.000 0.341 8 Y C -0.051 175.466 175.900 -0.639 0.000 1.038 8 Y CA -0.934 56.961 58.100 -0.342 0.000 1.089 8 Y CB 1.313 39.647 38.460 -0.210 0.000 1.241 8 Y HN -0.318 nan 8.280 nan 0.000 0.468 9 F N 1.904 121.872 119.950 0.030 0.000 2.443 9 F HA 0.512 5.038 4.527 -0.000 0.000 0.369 9 F C 0.835 176.464 175.800 -0.287 0.000 1.090 9 F CA -0.378 57.449 58.000 -0.288 0.000 1.129 9 F CB 0.813 39.782 39.000 -0.051 0.000 1.367 9 F HN 0.769 nan 8.300 nan 0.000 0.465 10 G N 2.703 111.277 108.800 -0.376 0.000 2.591 10 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.298 10 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.298 10 G C 1.256 176.136 174.900 -0.033 0.000 1.195 10 G CA 0.577 45.657 45.100 -0.033 0.000 0.989 10 G HN 0.685 nan 8.290 nan 0.000 0.551 11 E N 0.252 120.332 120.200 -0.200 0.000 2.427 11 E HA 0.193 4.543 4.350 -0.000 0.000 0.196 11 E C 0.344 176.844 176.600 -0.167 0.000 1.028 11 E CA 0.411 56.587 56.400 -0.374 0.000 0.864 11 E CB -0.027 29.308 29.700 -0.609 0.000 0.813 11 E HN 0.367 nan 8.360 nan 0.000 0.514 12 F N 0.807 120.992 119.950 0.392 0.000 2.399 12 F HA 0.590 5.117 4.527 -0.000 0.000 0.334 12 F C 1.228 177.242 175.800 0.357 0.000 1.097 12 F CA 0.364 58.589 58.000 0.375 0.000 1.076 12 F CB 1.879 41.056 39.000 0.295 0.000 1.162 12 F HN 0.144 nan 8.300 nan 0.000 0.495 13 G N 0.485 109.505 108.800 0.367 0.000 2.317 13 G HA2 0.459 4.419 3.960 -0.000 0.000 0.196 13 G HA3 0.459 4.419 3.960 -0.000 0.000 0.196 13 G C -0.150 174.573 174.900 -0.294 0.000 1.255 13 G CA -0.045 45.080 45.100 0.041 0.000 1.243 13 G HN 1.869 nan 8.290 nan 0.000 0.535 14 G N -1.350 106.933 108.800 -0.862 0.000 2.660 14 G HA2 0.348 4.308 3.960 -0.000 0.000 0.247 14 G HA3 0.348 4.308 3.960 -0.000 0.000 0.247 14 G C -0.132 174.602 174.900 -0.276 0.000 1.328 14 G CA 0.445 45.062 45.100 -0.804 0.000 0.884 14 G HN 1.609 nan 8.290 nan 0.000 0.531 15 M N 0.248 119.650 119.600 -0.330 0.000 2.693 15 M HA 0.323 4.803 4.480 -0.000 0.000 0.224 15 M C -1.081 175.091 176.300 -0.213 0.000 1.149 15 M CA -0.087 55.111 55.300 -0.170 0.000 0.622 15 M CB 1.237 33.764 32.600 -0.121 0.000 1.443 15 M HN 0.413 nan 8.290 nan 0.000 0.431 16 Y N 1.633 121.929 120.300 -0.007 0.000 2.735 16 Y HA 0.368 4.918 4.550 -0.000 0.000 0.354 16 Y C 0.419 176.322 175.900 0.006 0.000 1.288 16 Y CA -0.714 57.395 58.100 0.015 0.000 1.836 16 Y CB -0.096 38.387 38.460 0.039 0.000 1.920 16 Y HN 0.305 nan 8.280 nan 0.000 0.438 17 V N -1.447 118.510 119.914 0.071 0.000 2.960 17 V HA 0.738 4.858 4.120 -0.000 0.000 0.315 17 V C -2.540 173.569 176.094 0.025 0.000 1.087 17 V CA -3.401 58.929 62.300 0.051 0.000 0.982 17 V CB 1.501 33.340 31.823 0.027 0.000 1.039 17 V HN 0.100 nan 8.190 nan 0.000 0.437 18 P HA 0.118 nan 4.420 nan 0.000 0.266 18 P C 0.473 177.749 177.300 -0.039 0.000 1.193 18 P CA 0.149 63.251 63.100 0.003 0.000 0.770 18 P CB 0.507 32.212 31.700 0.008 0.000 0.836 19 Q N 2.337 122.113 119.800 -0.040 0.000 2.173 19 Q HA -0.216 4.124 4.340 -0.000 0.000 0.208 19 Q C 1.619 177.552 176.000 -0.112 0.000 0.989 19 Q CA 1.631 57.395 55.803 -0.066 0.000 0.872 19 Q CB -0.948 27.762 28.738 -0.046 0.000 0.909 19 Q HN 0.487 nan 8.270 nan 0.000 0.420 20 I N -0.593 119.914 120.570 -0.105 0.000 2.423 20 I HA -0.209 3.961 4.170 -0.000 0.000 0.254 20 I C 1.429 177.339 176.117 -0.346 0.000 1.151 20 I CA 1.298 62.501 61.300 -0.162 0.000 1.421 20 I CB 0.020 37.977 38.000 -0.071 0.000 1.079 20 I HN 0.290 nan 8.210 nan 0.000 0.431 21 L N -0.689 120.352 121.223 -0.303 0.000 2.567 21 L HA 0.021 4.361 4.340 -0.000 0.000 0.225 21 L C 2.092 178.736 176.870 -0.377 0.000 1.119 21 L CA -0.130 54.445 54.840 -0.442 0.000 0.871 21 L CB -0.256 41.644 42.059 -0.266 0.000 1.036 21 L HN 0.208 nan 8.230 nan 0.000 0.459 22 M N 0.073 119.518 119.600 -0.259 0.000 2.117 22 M HA -0.110 4.369 4.480 -0.000 0.000 0.262 22 M C -0.225 175.948 176.300 -0.212 0.000 1.065 22 M CA 1.947 57.135 55.300 -0.187 0.000 1.114 22 M CB -1.998 30.524 32.600 -0.129 0.000 1.361 22 M HN 0.033 nan 8.290 nan 0.000 0.408 23 P HA -0.057 nan 4.420 nan 0.000 0.217 23 P C 1.326 178.483 177.300 -0.238 0.000 1.150 23 P CA 1.839 64.803 63.100 -0.227 0.000 0.832 23 P CB -0.185 31.373 31.700 -0.235 0.000 0.787 24 A N -0.569 122.003 122.820 -0.414 0.000 1.902 24 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 24 A C 2.188 179.704 177.584 -0.115 0.000 1.181 24 A CA 1.441 53.270 52.037 -0.347 0.000 0.623 24 A CB -1.631 16.840 19.000 -0.881 0.000 0.818 24 A HN 0.114 nan 8.150 nan 0.000 0.443 25 L N -0.813 120.336 121.223 -0.124 0.000 2.093 25 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 25 L C 2.299 179.137 176.870 -0.055 0.000 1.085 25 L CA 1.622 56.453 54.840 -0.015 0.000 0.755 25 L CB -0.663 41.392 42.059 -0.007 0.000 0.904 25 L HN 0.479 nan 8.230 nan 0.000 0.435 26 N N -0.599 118.062 118.700 -0.064 0.000 2.188 26 N HA -0.242 4.498 4.740 -0.000 0.000 0.184 26 N C 1.887 177.377 175.510 -0.034 0.000 1.018 26 N CA 0.820 53.843 53.050 -0.045 0.000 0.858 26 N CB -0.042 38.417 38.487 -0.048 0.000 0.989 26 N HN 0.349 nan 8.380 nan 0.000 0.426 27 Q N 0.738 120.522 119.800 -0.027 0.000 2.084 27 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 27 Q C 2.087 178.094 176.000 0.011 0.000 0.978 27 Q CA 1.078 56.882 55.803 0.001 0.000 0.844 27 Q CB -0.034 28.719 28.738 0.025 0.000 0.898 27 Q HN 0.323 nan 8.270 nan 0.000 0.426 28 L N 1.221 122.457 121.223 0.021 0.000 2.056 28 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 28 L C 2.249 179.080 176.870 -0.065 0.000 1.078 28 L CA 2.141 56.979 54.840 -0.004 0.000 0.749 28 L CB -0.635 41.429 42.059 0.009 0.000 0.901 28 L HN 0.312 nan 8.230 nan 0.000 0.433 29 E N -0.588 119.551 120.200 -0.101 0.000 2.058 29 E HA -0.322 4.027 4.350 -0.000 0.000 0.194 29 E C 2.072 178.681 176.600 0.015 0.000 0.997 29 E CA 1.516 57.869 56.400 -0.078 0.000 0.801 29 E CB -0.046 29.602 29.700 -0.087 0.000 0.746 29 E HN 0.622 nan 8.360 nan 0.000 0.450 30 E N 0.285 120.480 120.200 -0.008 0.000 2.077 30 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 30 E C 1.776 178.356 176.600 -0.033 0.000 0.989 30 E CA 1.530 57.920 56.400 -0.017 0.000 0.800 30 E CB -0.287 29.402 29.700 -0.019 0.000 0.746 30 E HN 0.341 nan 8.360 nan 0.000 0.452 31 A N -0.112 122.693 122.820 -0.024 0.000 1.933 31 A HA -0.142 4.177 4.320 -0.000 0.000 0.218 31 A C 2.140 179.667 177.584 -0.095 0.000 1.175 31 A CA 1.423 53.428 52.037 -0.053 0.000 0.628 31 A CB -0.906 18.076 19.000 -0.031 0.000 0.814 31 A HN 0.492 nan 8.150 nan 0.000 0.444 32 F N 0.711 120.540 119.950 -0.202 0.000 2.113 32 F HA -0.124 4.403 4.527 -0.000 0.000 0.297 32 F C 2.202 177.873 175.800 -0.214 0.000 1.103 32 F CA 1.856 59.709 58.000 -0.245 0.000 1.248 32 F CB -0.474 38.363 39.000 -0.272 0.000 0.999 32 F HN 0.014 nan 8.300 nan 0.000 0.475 33 V N 0.644 120.389 119.914 -0.282 0.000 2.332 33 V HA -0.325 3.794 4.120 -0.000 0.000 0.248 33 V C 2.728 178.634 176.094 -0.314 0.000 1.055 33 V CA 2.132 64.228 62.300 -0.339 0.000 1.038 33 V CB -1.234 30.515 31.823 -0.124 0.000 0.651 33 V HN 0.613 nan 8.190 nan 0.000 0.450 34 S N 1.091 116.652 115.700 -0.233 0.000 2.355 34 S HA -0.156 4.314 4.470 -0.000 0.000 0.222 34 S C 2.145 176.583 174.600 -0.270 0.000 1.031 34 S CA 1.348 59.431 58.200 -0.196 0.000 0.993 34 S CB -0.649 62.471 63.200 -0.133 0.000 0.859 34 S HN 0.576 nan 8.310 nan 0.000 0.453 35 A N 1.680 124.245 122.820 -0.425 0.000 1.940 35 A HA -0.104 4.215 4.320 -0.000 0.000 0.219 35 A C 2.364 179.645 177.584 -0.504 0.000 1.176 35 A CA 1.519 53.142 52.037 -0.691 0.000 0.631 35 A CB -0.735 17.436 19.000 -1.382 0.000 0.814 35 A HN 0.528 nan 8.150 nan 0.000 0.446 36 Q N -0.177 119.322 119.800 -0.503 0.000 2.291 36 Q HA -0.098 4.241 4.340 -0.000 0.000 0.205 36 Q C 1.196 177.101 176.000 -0.157 0.000 0.970 36 Q CA 1.408 57.016 55.803 -0.324 0.000 0.876 36 Q CB -0.177 28.242 28.738 -0.532 0.000 0.935 36 Q HN 0.766 nan 8.270 nan 0.000 0.455 37 K N 0.364 120.668 120.400 -0.160 0.000 2.358 37 K HA 0.055 4.375 4.320 -0.000 0.000 0.197 37 K C 0.016 176.592 176.600 -0.039 0.000 1.025 37 K CA -0.111 56.127 56.287 -0.083 0.000 1.104 37 K CB 0.581 33.030 32.500 -0.085 0.000 0.855 37 K HN -0.073 nan 8.250 nan 0.000 0.531 38 D N 1.879 122.262 120.400 -0.028 0.000 2.359 38 D HA 0.083 4.723 4.640 -0.000 0.000 0.230 38 D C -1.611 174.745 176.300 0.093 0.000 1.118 38 D CA -2.551 51.467 54.000 0.030 0.000 0.844 38 D CB 1.527 42.348 40.800 0.036 0.000 1.059 38 D HN -0.110 nan 8.370 nan 0.000 0.493 39 P HA -0.135 nan 4.420 nan 0.000 0.220 39 P C 0.747 178.098 177.300 0.085 0.000 1.148 39 P CA 0.987 64.130 63.100 0.071 0.000 0.803 39 P CB 0.611 32.335 31.700 0.041 0.000 0.782 40 E N -1.083 119.170 120.200 0.088 0.000 2.072 40 E HA -0.132 4.217 4.350 -0.000 0.000 0.190 40 E C 1.901 178.564 176.600 0.105 0.000 0.982 40 E CA 0.673 57.118 56.400 0.076 0.000 0.803 40 E CB -0.587 29.150 29.700 0.061 0.000 0.755 40 E HN 0.187 nan 8.360 nan 0.000 0.453 41 F N 2.035 121.993 119.950 0.013 0.000 2.146 41 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 41 F C 2.278 178.117 175.800 0.065 0.000 1.096 41 F CA 1.284 59.295 58.000 0.018 0.000 1.275 41 F CB 0.111 39.112 39.000 0.003 0.000 1.008 41 F HN -0.104 nan 8.300 nan 0.000 0.480 42 Q N 0.562 120.560 119.800 0.330 0.000 2.084 42 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 42 Q C 2.509 178.572 176.000 0.104 0.000 0.978 42 Q CA 1.576 57.534 55.803 0.258 0.000 0.844 42 Q CB -1.203 27.660 28.738 0.208 0.000 0.898 42 Q HN 0.543 nan 8.270 nan 0.000 0.426 43 A N 0.810 123.664 122.820 0.056 0.000 1.898 43 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 43 A C 2.120 179.689 177.584 -0.026 0.000 1.181 43 A CA 1.618 53.660 52.037 0.009 0.000 0.620 43 A CB -0.545 18.460 19.000 0.009 0.000 0.819 43 A HN 0.420 nan 8.150 nan 0.000 0.442 44 Q N -1.736 118.028 119.800 -0.060 0.000 2.084 44 Q HA -0.189 4.150 4.340 -0.000 0.000 0.202 44 Q C 1.867 177.816 176.000 -0.085 0.000 0.978 44 Q CA 1.828 57.567 55.803 -0.107 0.000 0.844 44 Q CB -0.286 28.342 28.738 -0.185 0.000 0.898 44 Q HN 0.597 nan 8.270 nan 0.000 0.426 45 F N 0.735 120.480 119.950 -0.341 0.000 2.102 45 F HA -0.067 4.460 4.527 -0.000 0.000 0.298 45 F C 2.037 177.741 175.800 -0.160 0.000 1.105 45 F CA 1.312 59.120 58.000 -0.319 0.000 1.239 45 F CB -1.009 37.752 39.000 -0.398 0.000 0.991 45 F HN 0.155 nan 8.300 nan 0.000 0.474 46 A N -0.216 122.522 122.820 -0.137 0.000 1.908 46 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 46 A C 1.981 179.494 177.584 -0.118 0.000 1.181 46 A CA 2.106 54.028 52.037 -0.192 0.000 0.627 46 A CB -1.322 17.614 19.000 -0.108 0.000 0.818 46 A HN 0.495 nan 8.150 nan 0.000 0.445 47 D N -0.486 119.874 120.400 -0.067 0.000 2.117 47 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 47 D C 1.860 178.146 176.300 -0.023 0.000 0.987 47 D CA 1.176 55.151 54.000 -0.043 0.000 0.829 47 D CB -0.144 40.634 40.800 -0.037 0.000 0.961 47 D HN 0.428 nan 8.370 nan 0.000 0.460 48 L N -0.043 121.171 121.223 -0.016 0.000 2.046 48 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 48 L C 2.539 179.453 176.870 0.073 0.000 1.077 48 L CA 0.649 55.511 54.840 0.038 0.000 0.747 48 L CB -0.419 41.659 42.059 0.031 0.000 0.896 48 L HN 0.212 nan 8.230 nan 0.000 0.432 49 L N -0.395 120.809 121.223 -0.031 0.000 2.046 49 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 49 L C 2.652 179.502 176.870 -0.033 0.000 1.077 49 L CA 1.520 56.322 54.840 -0.064 0.000 0.747 49 L CB -0.429 41.480 42.059 -0.250 0.000 0.896 49 L HN 0.234 nan 8.230 nan 0.000 0.432 50 K N -0.333 120.040 120.400 -0.045 0.000 1.991 50 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 50 K C 1.725 178.317 176.600 -0.013 0.000 1.045 50 K CA 1.233 57.501 56.287 -0.032 0.000 0.937 50 K CB -0.102 32.375 32.500 -0.037 0.000 0.720 50 K HN 0.254 nan 8.250 nan 0.000 0.438 51 N N -0.581 118.122 118.700 0.006 0.000 2.373 51 N HA -0.064 4.676 4.740 -0.000 0.000 0.181 51 N C 1.152 176.688 175.510 0.043 0.000 1.082 51 N CA 0.686 53.744 53.050 0.013 0.000 0.885 51 N CB 0.327 38.822 38.487 0.013 0.000 0.977 51 N HN 0.220 nan 8.380 nan 0.000 0.462 52 Y N 0.572 120.827 120.300 -0.077 0.000 2.506 52 Y HA 0.406 4.956 4.550 -0.000 0.000 0.287 52 Y C 2.046 177.871 175.900 -0.124 0.000 1.147 52 Y CA 0.613 58.645 58.100 -0.114 0.000 1.241 52 Y CB -0.141 38.265 38.460 -0.090 0.000 1.279 52 Y HN -0.057 nan 8.280 nan 0.000 0.527 53 A N -0.468 122.329 122.820 -0.037 0.000 2.081 53 A HA 0.396 4.716 4.320 -0.000 0.000 0.214 53 A C 1.728 179.288 177.584 -0.040 0.000 1.158 53 A CA 0.930 52.938 52.037 -0.048 0.000 0.724 53 A CB -0.911 18.149 19.000 0.099 0.000 0.826 53 A HN 1.019 nan 8.150 nan 0.000 0.463 54 G N -0.769 108.005 108.800 -0.043 0.000 2.134 54 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.209 54 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.209 54 G C 0.174 175.065 174.900 -0.014 0.000 0.993 54 G CA -0.006 45.075 45.100 -0.032 0.000 0.669 54 G HN 0.539 nan 8.290 nan 0.000 0.519 55 R N 0.836 121.327 120.500 -0.016 0.000 2.582 55 R HA 0.407 4.747 4.340 -0.000 0.000 0.271 55 R C -2.052 174.235 176.300 -0.022 0.000 1.078 55 R CA -1.062 55.028 56.100 -0.018 0.000 1.127 55 R CB 0.543 30.820 30.300 -0.038 0.000 1.038 55 R HN 0.217 nan 8.270 nan 0.000 0.500 56 P HA 0.033 nan 4.420 nan 0.000 0.277 56 P C -0.438 176.866 177.300 0.007 0.000 1.240 56 P CA -0.316 62.781 63.100 -0.005 0.000 0.798 56 P CB 0.807 32.505 31.700 -0.004 0.000 0.979 57 T N -1.163 113.403 114.554 0.019 0.000 2.913 57 T HA 0.564 4.914 4.350 -0.000 0.000 0.287 57 T C 0.551 175.272 174.700 0.034 0.000 1.008 57 T CA -0.754 61.364 62.100 0.029 0.000 1.067 57 T CB 0.543 69.435 68.868 0.041 0.000 0.996 57 T HN 0.533 nan 8.240 nan 0.000 0.513 58 A N 1.723 124.565 122.820 0.037 0.000 2.429 58 A HA 0.521 4.841 4.320 -0.000 0.000 0.242 58 A C -0.116 177.507 177.584 0.066 0.000 1.088 58 A CA -0.599 51.466 52.037 0.047 0.000 0.784 58 A CB -0.182 18.845 19.000 0.045 0.000 1.038 58 A HN 0.944 nan 8.150 nan 0.000 0.501 59 L N 1.188 122.462 121.223 0.085 0.000 2.345 59 L HA 0.486 4.826 4.340 -0.000 0.000 0.274 59 L C -0.301 176.698 176.870 0.215 0.000 0.999 59 L CA 0.283 55.202 54.840 0.131 0.000 0.849 59 L CB 1.619 43.724 42.059 0.076 0.000 1.220 59 L HN 0.621 nan 8.230 nan 0.000 0.422 60 T N 4.351 119.023 114.554 0.196 0.000 2.767 60 T HA 0.293 4.643 4.350 -0.000 0.000 0.284 60 T C -0.238 174.492 174.700 0.050 0.000 0.973 60 T CA -0.464 61.712 62.100 0.126 0.000 0.996 60 T CB 0.997 69.898 68.868 0.055 0.000 0.927 60 T HN 0.460 nan 8.240 nan 0.000 0.456 61 K N 1.871 122.200 120.400 -0.118 0.000 2.298 61 K HA 0.271 4.591 4.320 -0.000 0.000 0.280 61 K C -0.724 175.716 176.600 -0.267 0.000 1.032 61 K CA -0.540 55.428 56.287 -0.531 0.000 0.958 61 K CB 0.349 32.481 32.500 -0.613 0.000 0.978 61 K HN 0.619 nan 8.250 nan 0.000 0.472 62 C N 5.540 124.687 119.300 -0.254 0.000 2.627 62 C HA 0.202 4.661 4.460 -0.000 0.000 0.369 62 C C 1.312 176.224 174.990 -0.130 0.000 1.246 62 C CA -0.684 58.251 59.018 -0.140 0.000 1.663 62 C CB -0.801 26.881 27.740 -0.097 0.000 1.778 62 C HN 0.923 nan 8.230 nan 0.000 0.516 63 Q N 0.862 120.588 119.800 -0.123 0.000 2.124 63 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 63 Q C 1.604 177.561 176.000 -0.072 0.000 0.977 63 Q CA 1.315 57.060 55.803 -0.096 0.000 0.850 63 Q CB 0.030 28.721 28.738 -0.078 0.000 0.901 63 Q HN 0.680 nan 8.270 nan 0.000 0.429 64 N N 1.413 120.083 118.700 -0.049 0.000 2.120 64 N HA -0.143 4.596 4.740 -0.000 0.000 0.188 64 N C 2.022 177.473 175.510 -0.099 0.000 1.024 64 N CA 1.391 54.419 53.050 -0.037 0.000 0.852 64 N CB -0.370 38.137 38.487 0.035 0.000 1.003 64 N HN 0.481 nan 8.380 nan 0.000 0.424 65 I N -0.700 119.813 120.570 -0.096 0.000 2.394 65 I HA -0.108 4.062 4.170 -0.000 0.000 0.251 65 I C 1.596 177.635 176.117 -0.131 0.000 1.136 65 I CA 1.599 62.814 61.300 -0.142 0.000 1.425 65 I CB -0.805 37.145 38.000 -0.083 0.000 1.079 65 I HN 0.023 nan 8.210 nan 0.000 0.425 66 T N -0.778 113.714 114.554 -0.103 0.000 3.086 66 T HA 0.518 4.868 4.350 -0.000 0.000 0.250 66 T C 0.969 175.621 174.700 -0.080 0.000 1.074 66 T CA 0.085 62.133 62.100 -0.088 0.000 0.988 66 T CB -0.387 68.433 68.868 -0.080 0.000 0.988 66 T HN 0.425 nan 8.240 nan 0.000 0.530 67 A N 0.815 123.584 122.820 -0.085 0.000 2.567 67 A HA 0.480 4.800 4.320 -0.000 0.000 0.240 67 A C 1.739 179.287 177.584 -0.061 0.000 1.053 67 A CA 0.421 52.418 52.037 -0.067 0.000 0.755 67 A CB -1.139 17.821 19.000 -0.066 0.000 0.978 67 A HN 1.544 nan 8.150 nan 0.000 0.507 68 G N 1.417 110.189 108.800 -0.046 0.000 2.176 68 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.253 68 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.253 68 G C 0.540 175.417 174.900 -0.038 0.000 0.979 68 G CA 1.178 46.255 45.100 -0.040 0.000 0.641 68 G HN 2.384 nan 8.290 nan 0.000 0.530 69 T N -3.407 111.122 114.554 -0.042 0.000 2.910 69 T HA 0.720 5.070 4.350 -0.000 0.000 0.287 69 T C 0.718 175.398 174.700 -0.033 0.000 1.050 69 T CA -0.549 61.527 62.100 -0.039 0.000 1.011 69 T CB 1.695 70.535 68.868 -0.046 0.000 1.195 69 T HN 0.108 nan 8.240 nan 0.000 0.540 70 R N 0.082 120.565 120.500 -0.029 0.000 2.466 70 R HA 0.230 4.569 4.340 -0.000 0.000 0.279 70 R C -0.079 176.208 176.300 -0.022 0.000 0.976 70 R CA -0.210 55.877 56.100 -0.022 0.000 1.081 70 R CB 0.159 30.449 30.300 -0.018 0.000 1.215 70 R HN 0.567 nan 8.270 nan 0.000 0.546 71 T N 1.116 115.651 114.554 -0.030 0.000 2.845 71 T HA 0.188 4.537 4.350 -0.000 0.000 0.288 71 T C 0.121 174.802 174.700 -0.031 0.000 0.980 71 T CA 0.261 62.344 62.100 -0.029 0.000 1.071 71 T CB 1.798 70.642 68.868 -0.039 0.000 0.941 71 T HN -0.075 nan 8.240 nan 0.000 0.487 72 T N 4.097 118.643 114.554 -0.013 0.000 2.770 72 T HA 0.542 4.891 4.350 -0.000 0.000 0.283 72 T C -0.899 173.796 174.700 -0.008 0.000 0.988 72 T CA -0.578 61.507 62.100 -0.025 0.000 0.957 72 T CB 0.850 69.736 68.868 0.031 0.000 0.930 72 T HN 0.301 nan 8.240 nan 0.000 0.443 73 L N 4.522 125.690 121.223 -0.091 0.000 2.356 73 L HA 0.655 4.994 4.340 -0.000 0.000 0.277 73 L C -1.804 174.982 176.870 -0.140 0.000 0.996 73 L CA -0.688 54.125 54.840 -0.046 0.000 0.822 73 L CB 0.835 42.863 42.059 -0.052 0.000 1.256 73 L HN 0.570 nan 8.230 nan 0.000 0.413 74 Y N 4.552 124.851 120.300 -0.002 0.000 2.468 74 Y HA 0.666 5.216 4.550 -0.000 0.000 0.342 74 Y C -0.541 175.366 175.900 0.012 0.000 1.021 74 Y CA -0.659 57.445 58.100 0.007 0.000 1.079 74 Y CB 1.975 40.443 38.460 0.013 0.000 1.226 74 Y HN 0.399 nan 8.280 nan 0.000 0.460 75 L N 3.128 124.454 121.223 0.171 0.000 2.305 75 L HA 0.464 4.804 4.340 -0.000 0.000 0.284 75 L C -0.561 176.380 176.870 0.118 0.000 1.013 75 L CA -1.196 53.710 54.840 0.111 0.000 0.819 75 L CB 1.503 43.600 42.059 0.062 0.000 1.227 75 L HN 0.385 nan 8.230 nan 0.000 0.417 76 K N 3.618 124.078 120.400 0.100 0.000 2.312 76 K HA 0.180 4.500 4.320 -0.000 0.000 0.287 76 K C -0.026 176.618 176.600 0.073 0.000 1.062 76 K CA -0.160 56.180 56.287 0.089 0.000 0.934 76 K CB 0.528 33.081 32.500 0.088 0.000 1.027 76 K HN 0.280 nan 8.250 nan 0.000 0.478 77 R N 4.435 124.976 120.500 0.068 0.000 4.496 77 R HA 0.048 4.387 4.340 -0.000 0.000 0.211 77 R C -0.152 176.183 176.300 0.058 0.000 1.738 77 R CA -0.099 56.035 56.100 0.057 0.000 1.528 77 R CB 0.031 30.360 30.300 0.049 0.000 1.414 77 R HN 0.660 nan 8.270 nan 0.000 0.812 78 E N 1.003 121.245 120.200 0.070 0.000 2.418 78 E HA -0.143 4.206 4.350 -0.000 0.000 0.197 78 E C 1.081 177.728 176.600 0.078 0.000 1.026 78 E CA 0.693 57.146 56.400 0.088 0.000 0.862 78 E CB 0.188 29.965 29.700 0.128 0.000 0.799 78 E HN 0.520 nan 8.360 nan 0.000 0.518 79 D N 0.386 120.824 120.400 0.063 0.000 2.263 79 D HA -0.171 4.469 4.640 -0.000 0.000 0.208 79 D C 1.671 177.992 176.300 0.034 0.000 0.971 79 D CA 0.522 54.552 54.000 0.049 0.000 0.867 79 D CB -0.294 40.530 40.800 0.040 0.000 0.929 79 D HN 0.262 nan 8.370 nan 0.000 0.492 80 L N -0.226 121.018 121.223 0.035 0.000 2.592 80 L HA 0.165 4.504 4.340 -0.000 0.000 0.227 80 L C 0.876 177.762 176.870 0.028 0.000 1.127 80 L CA -0.516 54.340 54.840 0.026 0.000 0.884 80 L CB -0.058 42.016 42.059 0.024 0.000 1.065 80 L HN 0.008 nan 8.230 nan 0.000 0.457 81 L N 0.036 121.280 121.223 0.035 0.000 2.439 81 L HA 0.068 4.408 4.340 -0.000 0.000 0.269 81 L C 0.585 177.475 176.870 0.034 0.000 1.179 81 L CA 0.015 54.878 54.840 0.039 0.000 0.828 81 L CB 0.256 42.345 42.059 0.051 0.000 1.106 81 L HN 0.058 nan 8.230 nan 0.000 0.467 82 H N 3.136 122.159 119.070 -0.079 0.000 3.034 82 H HA 0.366 4.922 4.556 -0.000 0.000 0.324 82 H C 1.044 176.326 175.328 -0.076 0.000 1.015 82 H CA 0.864 56.836 56.048 -0.128 0.000 1.429 82 H CB 0.362 29.958 29.762 -0.277 0.000 1.429 82 H HN 0.763 nan 8.280 nan 0.000 0.585 83 G N 2.464 110.947 108.800 -0.529 0.000 2.254 83 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.225 83 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.225 83 G C 1.238 176.041 174.900 -0.160 0.000 1.003 83 G CA 0.594 45.463 45.100 -0.384 0.000 0.622 83 G HN 1.840 nan 8.290 nan 0.000 0.507 84 G N -0.829 107.917 108.800 -0.092 0.000 2.157 84 G HA2 0.361 4.321 3.960 -0.000 0.000 0.248 84 G HA3 0.361 4.321 3.960 -0.000 0.000 0.248 84 G C 0.587 175.491 174.900 0.007 0.000 0.979 84 G CA 1.162 46.246 45.100 -0.026 0.000 0.650 84 G HN 2.548 nan 8.290 nan 0.000 0.529 85 A N -0.967 121.851 122.820 -0.003 0.000 2.609 85 A HA 0.728 5.048 4.320 -0.000 0.000 0.291 85 A C 0.805 178.398 177.584 0.014 0.000 1.096 85 A CA 0.525 52.587 52.037 0.042 0.000 0.684 85 A CB 0.200 19.207 19.000 0.012 0.000 1.282 85 A HN 1.133 nan 8.150 nan 0.000 0.412 86 H N 0.507 119.599 119.070 0.037 0.000 2.518 86 H HA -0.034 4.521 4.556 -0.000 0.000 0.289 86 H C 0.884 176.254 175.328 0.070 0.000 1.051 86 H CA 1.597 57.676 56.048 0.051 0.000 1.280 86 H CB -0.148 29.642 29.762 0.045 0.000 1.380 86 H HN 0.711 nan 8.280 nan 0.000 0.566 87 K N 0.455 120.431 120.400 -0.707 0.000 2.211 87 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 87 K C 2.029 178.586 176.600 -0.073 0.000 1.047 87 K CA 1.663 57.709 56.287 -0.402 0.000 0.935 87 K CB -0.060 32.297 32.500 -0.238 0.000 0.728 87 K HN 0.283 nan 8.250 nan 0.000 0.452 88 T N 1.599 116.129 114.554 -0.040 0.000 2.803 88 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 88 T C 1.483 176.258 174.700 0.125 0.000 1.052 88 T CA 1.198 63.329 62.100 0.051 0.000 1.136 88 T CB -0.231 68.668 68.868 0.053 0.000 0.864 88 T HN 0.263 nan 8.240 nan 0.000 0.467 89 N N 1.843 120.625 118.700 0.135 0.000 2.043 89 N HA -0.165 4.575 4.740 -0.000 0.000 0.193 89 N C 2.107 177.802 175.510 0.308 0.000 1.037 89 N CA 1.836 55.012 53.050 0.211 0.000 0.851 89 N CB -0.472 38.137 38.487 0.203 0.000 1.027 89 N HN 0.659 nan 8.380 nan 0.000 0.422 90 Q N 0.983 120.943 119.800 0.267 0.000 2.245 90 Q HA 0.002 4.342 4.340 -0.000 0.000 0.201 90 Q C 1.949 178.079 176.000 0.216 0.000 0.955 90 Q CA 1.071 57.065 55.803 0.319 0.000 0.870 90 Q CB -0.565 28.366 28.738 0.320 0.000 0.945 90 Q HN 0.287 nan 8.270 nan 0.000 0.461 91 V N -1.219 118.795 119.914 0.166 0.000 2.515 91 V HA -0.138 3.982 4.120 -0.000 0.000 0.250 91 V C 2.110 178.235 176.094 0.050 0.000 1.058 91 V CA 1.300 63.671 62.300 0.119 0.000 1.064 91 V CB -0.800 31.065 31.823 0.070 0.000 0.675 91 V HN 0.353 nan 8.190 nan 0.000 0.461 92 L N 1.408 122.669 121.223 0.065 0.000 2.017 92 L HA 0.023 4.362 4.340 -0.000 0.000 0.208 92 L C 2.902 179.606 176.870 -0.276 0.000 1.073 92 L CA 1.866 56.706 54.840 -0.001 0.000 0.745 92 L CB -1.282 40.877 42.059 0.165 0.000 0.894 92 L HN 0.477 nan 8.230 nan 0.000 0.432 93 G N -1.106 107.319 108.800 -0.625 0.000 2.421 93 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 93 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 93 G C 1.514 176.114 174.900 -0.499 0.000 1.171 93 G CA 0.302 44.481 45.100 -1.536 0.000 0.775 93 G HN 0.363 nan 8.290 nan 0.000 0.543 94 Q N 0.098 119.886 119.800 -0.021 0.000 2.124 94 Q HA -0.012 4.327 4.340 -0.000 0.000 0.202 94 Q C 3.012 179.036 176.000 0.039 0.000 0.977 94 Q CA 1.094 57.004 55.803 0.179 0.000 0.850 94 Q CB -0.226 28.691 28.738 0.297 0.000 0.901 94 Q HN 0.490 nan 8.270 nan 0.000 0.429 95 A N 0.905 123.721 122.820 -0.006 0.000 1.930 95 A HA -0.139 4.180 4.320 -0.000 0.000 0.217 95 A C 2.061 179.613 177.584 -0.053 0.000 1.175 95 A CA 0.956 52.983 52.037 -0.015 0.000 0.627 95 A CB -0.581 18.399 19.000 -0.034 0.000 0.815 95 A HN 0.271 nan 8.150 nan 0.000 0.443 96 L N -0.657 120.492 121.223 -0.123 0.000 2.083 96 L HA -0.163 4.176 4.340 -0.000 0.000 0.209 96 L C 2.530 179.491 176.870 0.152 0.000 1.083 96 L CA 0.891 55.667 54.840 -0.107 0.000 0.752 96 L CB -0.535 41.234 42.059 -0.483 0.000 0.899 96 L HN 0.372 nan 8.230 nan 0.000 0.433 97 L N -0.385 120.954 121.223 0.193 0.000 2.046 97 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 97 L C 2.927 179.772 176.870 -0.041 0.000 1.077 97 L CA 1.162 56.075 54.840 0.122 0.000 0.747 97 L CB -0.738 41.350 42.059 0.048 0.000 0.896 97 L HN 0.256 nan 8.230 nan 0.000 0.432 98 A N 0.372 123.108 122.820 -0.140 0.000 1.883 98 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 98 A C 2.302 179.894 177.584 0.012 0.000 1.186 98 A CA 1.979 53.959 52.037 -0.095 0.000 0.624 98 A CB -0.385 18.613 19.000 -0.004 0.000 0.822 98 A HN 0.346 nan 8.150 nan 0.000 0.444 99 K N -0.993 119.419 120.400 0.020 0.000 2.097 99 K HA -0.092 4.227 4.320 -0.000 0.000 0.205 99 K C 2.320 178.948 176.600 0.047 0.000 1.050 99 K CA 1.236 57.541 56.287 0.030 0.000 0.938 99 K CB -0.151 32.354 32.500 0.009 0.000 0.718 99 K HN 0.471 nan 8.250 nan 0.000 0.442 100 R N 0.925 121.470 120.500 0.075 0.000 2.096 100 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 100 R C 1.847 178.174 176.300 0.044 0.000 1.127 100 R CA 1.403 57.550 56.100 0.079 0.000 0.968 100 R CB -0.011 30.354 30.300 0.107 0.000 0.861 100 R HN 0.163 nan 8.270 nan 0.000 0.440 101 M N -0.911 118.712 119.600 0.038 0.000 2.618 101 M HA 0.134 4.614 4.480 -0.000 0.000 0.240 101 M C 0.908 177.241 176.300 0.055 0.000 1.123 101 M CA 0.885 56.211 55.300 0.044 0.000 1.060 101 M CB 0.921 33.555 32.600 0.056 0.000 1.535 101 M HN 0.517 nan 8.290 nan 0.000 0.507 102 G N 1.037 109.867 108.800 0.051 0.000 2.141 102 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.242 102 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.242 102 G C -0.083 174.855 174.900 0.064 0.000 0.982 102 G CA -0.218 44.912 45.100 0.050 0.000 0.662 102 G HN 0.317 nan 8.290 nan 0.000 0.527 103 K N 0.694 121.145 120.400 0.084 0.000 2.270 103 K HA 0.512 4.832 4.320 -0.000 0.000 0.276 103 K C 1.369 178.023 176.600 0.090 0.000 1.023 103 K CA 0.385 56.740 56.287 0.114 0.000 0.955 103 K CB 1.466 34.074 32.500 0.181 0.000 0.975 103 K HN 0.509 nan 8.250 nan 0.000 0.471 104 S N 0.252 116.004 115.700 0.086 0.000 2.540 104 S HA 0.130 4.600 4.470 -0.000 0.000 0.222 104 S C 0.087 174.727 174.600 0.066 0.000 1.008 104 S CA -0.363 57.874 58.200 0.062 0.000 0.939 104 S CB 0.381 63.608 63.200 0.045 0.000 0.865 104 S HN 0.591 nan 8.310 nan 0.000 0.499 105 E N 0.712 120.970 120.200 0.097 0.000 2.312 105 E HA 0.576 4.925 4.350 -0.000 0.000 0.267 105 E C -1.393 175.281 176.600 0.123 0.000 0.894 105 E CA -0.932 55.523 56.400 0.091 0.000 0.773 105 E CB 1.717 31.471 29.700 0.089 0.000 1.241 105 E HN 0.115 nan 8.360 nan 0.000 0.432 106 I N 2.507 123.129 120.570 0.086 0.000 2.545 106 I HA 0.431 4.601 4.170 -0.000 0.000 0.292 106 I C -0.395 175.752 176.117 0.050 0.000 1.040 106 I CA -0.618 60.732 61.300 0.083 0.000 1.068 106 I CB 1.546 39.583 38.000 0.060 0.000 1.251 106 I HN 0.493 nan 8.210 nan 0.000 0.424 107 I N 4.548 125.148 120.570 0.050 0.000 2.441 107 I HA 0.744 4.913 4.170 -0.000 0.000 0.295 107 I C -0.010 176.203 176.117 0.161 0.000 0.994 107 I CA -0.442 60.912 61.300 0.089 0.000 1.144 107 I CB 2.080 40.139 38.000 0.099 0.000 1.314 107 I HN 0.678 nan 8.210 nan 0.000 0.445 108 A N 5.165 128.086 122.820 0.169 0.000 2.549 108 A HA 0.690 5.010 4.320 -0.000 0.000 0.297 108 A C -0.998 176.758 177.584 0.286 0.000 1.061 108 A CA -0.659 51.523 52.037 0.241 0.000 0.690 108 A CB 1.703 20.738 19.000 0.058 0.000 1.287 108 A HN 0.649 nan 8.150 nan 0.000 0.402 109 E N 0.682 121.101 120.200 0.365 0.000 2.250 109 E HA 0.745 5.095 4.350 -0.000 0.000 0.269 109 E C -0.854 175.888 176.600 0.238 0.000 1.018 109 E CA -0.504 56.061 56.400 0.275 0.000 0.873 109 E CB 1.820 31.657 29.700 0.230 0.000 1.134 109 E HN 0.533 nan 8.360 nan 0.000 0.403 110 T N 0.098 114.743 114.554 0.151 0.000 2.932 110 T HA 0.550 4.900 4.350 -0.000 0.000 0.318 110 T C 0.086 174.829 174.700 0.072 0.000 1.265 110 T CA 0.002 62.173 62.100 0.119 0.000 1.036 110 T CB 1.286 70.209 68.868 0.092 0.000 1.209 110 T HN 0.512 nan 8.240 nan 0.000 0.484 111 G N 1.321 110.156 108.800 0.058 0.000 2.726 111 G HA2 0.425 4.385 3.960 -0.000 0.000 0.221 111 G HA3 0.425 4.385 3.960 -0.000 0.000 0.221 111 G C 1.509 176.425 174.900 0.028 0.000 1.327 111 G CA 0.620 45.742 45.100 0.037 0.000 0.884 111 G HN 0.921 nan 8.290 nan 0.000 0.581 112 A N -0.726 122.110 122.820 0.027 0.000 2.167 112 A HA 0.451 4.771 4.320 -0.000 0.000 0.214 112 A C 1.952 179.549 177.584 0.021 0.000 1.151 112 A CA 1.585 53.635 52.037 0.021 0.000 0.735 112 A CB -0.402 18.610 19.000 0.021 0.000 0.802 112 A HN 1.846 nan 8.150 nan 0.000 0.467 113 G N -1.372 107.444 108.800 0.027 0.000 2.238 113 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.217 113 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.217 113 G C 1.045 175.949 174.900 0.007 0.000 0.996 113 G CA 0.865 45.974 45.100 0.015 0.000 0.632 113 G HN 0.480 nan 8.290 nan 0.000 0.503 114 Q N 0.357 120.167 119.800 0.018 0.000 2.084 114 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 114 Q C 2.002 178.003 176.000 0.001 0.000 0.978 114 Q CA 2.657 58.460 55.803 0.001 0.000 0.844 114 Q CB -0.512 28.230 28.738 0.006 0.000 0.898 114 Q HN 0.785 nan 8.270 nan 0.000 0.426 115 H N -1.087 117.952 119.070 -0.052 0.000 2.421 115 H HA 0.023 4.579 4.556 -0.000 0.000 0.298 115 H C 1.659 176.961 175.328 -0.043 0.000 1.087 115 H CA 1.874 57.887 56.048 -0.059 0.000 1.330 115 H CB -0.459 29.268 29.762 -0.058 0.000 1.388 115 H HN 0.367 nan 8.280 nan 0.000 0.526 116 G N -0.288 108.440 108.800 -0.120 0.000 2.418 116 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.217 116 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.217 116 G C 1.839 176.643 174.900 -0.159 0.000 1.158 116 G CA 1.065 46.074 45.100 -0.152 0.000 0.771 116 G HN 0.376 nan 8.290 nan 0.000 0.545 117 V N 1.562 121.407 119.914 -0.114 0.000 2.343 117 V HA -0.124 3.996 4.120 -0.000 0.000 0.247 117 V C 3.331 179.351 176.094 -0.123 0.000 1.051 117 V CA 2.015 64.252 62.300 -0.104 0.000 1.036 117 V CB -0.839 30.935 31.823 -0.082 0.000 0.654 117 V HN 0.475 nan 8.190 nan 0.000 0.451 118 A N -0.390 122.342 122.820 -0.146 0.000 1.902 118 A HA -0.213 4.106 4.320 -0.000 0.000 0.217 118 A C 2.488 179.984 177.584 -0.147 0.000 1.181 118 A CA 2.322 54.283 52.037 -0.128 0.000 0.623 118 A CB -0.718 18.220 19.000 -0.103 0.000 0.818 118 A HN 0.510 nan 8.150 nan 0.000 0.443 119 S N -0.194 115.333 115.700 -0.288 0.000 2.368 119 S HA -0.014 4.456 4.470 -0.000 0.000 0.225 119 S C 2.295 176.821 174.600 -0.123 0.000 1.030 119 S CA 1.142 59.197 58.200 -0.241 0.000 0.999 119 S CB -0.440 62.542 63.200 -0.363 0.000 0.844 119 S HN 0.794 nan 8.310 nan 0.000 0.459 120 A N 1.961 124.709 122.820 -0.120 0.000 1.898 120 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 120 A C 2.197 179.758 177.584 -0.040 0.000 1.181 120 A CA 1.622 53.613 52.037 -0.077 0.000 0.620 120 A CB -0.773 18.177 19.000 -0.082 0.000 0.819 120 A HN 0.531 nan 8.150 nan 0.000 0.442 121 L N -1.737 119.476 121.223 -0.018 0.000 2.093 121 L HA 0.132 4.472 4.340 -0.000 0.000 0.208 121 L C 2.418 179.329 176.870 0.067 0.000 1.085 121 L CA 2.106 56.984 54.840 0.064 0.000 0.755 121 L CB -1.262 40.873 42.059 0.127 0.000 0.904 121 L HN 0.177 nan 8.230 nan 0.000 0.435 122 A N -0.068 122.773 122.820 0.034 0.000 1.902 122 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 122 A C 2.443 180.000 177.584 -0.045 0.000 1.181 122 A CA 1.972 54.005 52.037 -0.006 0.000 0.623 122 A CB -0.999 18.002 19.000 0.001 0.000 0.818 122 A HN 0.548 nan 8.150 nan 0.000 0.443 123 S N -0.222 115.458 115.700 -0.032 0.000 2.383 123 S HA 0.011 4.481 4.470 -0.000 0.000 0.227 123 S C 2.304 176.881 174.600 -0.038 0.000 1.026 123 S CA 1.063 59.244 58.200 -0.032 0.000 0.981 123 S CB -0.416 62.768 63.200 -0.027 0.000 0.818 123 S HN 0.783 nan 8.310 nan 0.000 0.472 124 A N 1.414 124.214 122.820 -0.033 0.000 1.877 124 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 124 A C 2.123 179.675 177.584 -0.053 0.000 1.186 124 A CA 1.397 53.415 52.037 -0.031 0.000 0.620 124 A CB -0.748 18.245 19.000 -0.012 0.000 0.822 124 A HN 0.423 nan 8.150 nan 0.000 0.443 125 L N -0.602 120.569 121.223 -0.087 0.000 2.046 125 L HA -0.005 4.334 4.340 -0.000 0.000 0.208 125 L C 1.714 178.492 176.870 -0.153 0.000 1.077 125 L CA 1.735 56.471 54.840 -0.173 0.000 0.747 125 L CB -0.251 41.570 42.059 -0.397 0.000 0.896 125 L HN 0.367 nan 8.230 nan 0.000 0.432 126 L N -0.566 120.583 121.223 -0.125 0.000 2.700 126 L HA 0.359 4.699 4.340 -0.000 0.000 0.234 126 L C 1.131 177.965 176.870 -0.061 0.000 1.156 126 L CA 0.318 55.097 54.840 -0.101 0.000 0.946 126 L CB -0.455 41.540 42.059 -0.106 0.000 1.216 126 L HN 0.448 nan 8.230 nan 0.000 0.493 127 G N 1.119 109.889 108.800 -0.050 0.000 2.225 127 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.264 127 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.264 127 G C -0.191 174.700 174.900 -0.016 0.000 1.060 127 G CA -0.030 45.051 45.100 -0.031 0.000 0.833 127 G HN 0.249 nan 8.290 nan 0.000 0.498 128 L N -0.743 120.472 121.223 -0.014 0.000 2.334 128 L HA 0.554 4.894 4.340 -0.000 0.000 0.273 128 L C 0.528 177.398 176.870 0.001 0.000 1.013 128 L CA -1.076 53.766 54.840 0.004 0.000 0.816 128 L CB 1.645 43.712 42.059 0.014 0.000 1.278 128 L HN 0.041 nan 8.230 nan 0.000 0.431 129 K N 1.754 122.160 120.400 0.010 0.000 2.262 129 K HA 0.329 4.648 4.320 -0.000 0.000 0.282 129 K C -0.916 175.686 176.600 0.002 0.000 1.066 129 K CA -0.369 55.920 56.287 0.003 0.000 0.901 129 K CB 1.247 33.752 32.500 0.008 0.000 1.089 129 K HN 0.435 nan 8.250 nan 0.000 0.476 130 C N 4.543 123.832 119.300 -0.018 0.000 2.329 130 C HA 0.505 4.965 4.460 -0.000 0.000 0.329 130 C C -0.450 174.505 174.990 -0.059 0.000 1.275 130 C CA -0.680 58.320 59.018 -0.031 0.000 1.726 130 C CB -0.162 27.552 27.740 -0.043 0.000 2.291 130 C HN 0.982 nan 8.230 nan 0.000 0.514 131 R N 5.350 125.804 120.500 -0.078 0.000 2.561 131 R HA 0.827 5.167 4.340 -0.000 0.000 0.297 131 R C -1.722 174.449 176.300 -0.215 0.000 0.969 131 R CA -0.708 55.295 56.100 -0.162 0.000 0.879 131 R CB 1.021 31.207 30.300 -0.190 0.000 1.178 131 R HN 0.651 nan 8.270 nan 0.000 0.445 132 I N 2.940 123.349 120.570 -0.269 0.000 2.465 132 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 132 I C -0.997 174.934 176.117 -0.310 0.000 1.014 132 I CA -1.173 60.006 61.300 -0.202 0.000 1.093 132 I CB 1.675 39.609 38.000 -0.109 0.000 1.267 132 I HN 0.541 nan 8.210 nan 0.000 0.431 133 Y N 6.293 126.602 120.300 0.015 0.000 2.320 133 Y HA 0.629 5.179 4.550 -0.000 0.000 0.334 133 Y C 0.083 175.985 175.900 0.003 0.000 1.055 133 Y CA -0.485 57.617 58.100 0.004 0.000 1.143 133 Y CB 1.620 40.082 38.460 0.002 0.000 1.193 133 Y HN 0.432 nan 8.280 nan 0.000 0.477 134 M N 2.270 121.946 119.600 0.127 0.000 2.271 134 M HA 0.544 5.024 4.480 -0.000 0.000 0.285 134 M C -0.224 176.084 176.300 0.013 0.000 1.059 134 M CA -0.615 54.719 55.300 0.056 0.000 0.940 134 M CB 1.473 34.084 32.600 0.019 0.000 1.636 134 M HN 0.805 nan 8.290 nan 0.000 0.460 135 G N 2.174 110.973 108.800 -0.000 0.000 2.321 135 G HA2 0.321 4.281 3.960 -0.000 0.000 0.237 135 G HA3 0.321 4.281 3.960 -0.000 0.000 0.237 135 G C 0.796 175.646 174.900 -0.083 0.000 1.282 135 G CA 0.304 45.378 45.100 -0.043 0.000 0.886 135 G HN 1.061 nan 8.290 nan 0.000 0.528 136 A N 2.418 125.132 122.820 -0.176 0.000 1.978 136 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 136 A C 2.318 179.865 177.584 -0.061 0.000 1.170 136 A CA 1.835 53.755 52.037 -0.194 0.000 0.636 136 A CB -0.228 18.529 19.000 -0.405 0.000 0.810 136 A HN 0.710 nan 8.150 nan 0.000 0.448 137 K N -0.525 119.856 120.400 -0.031 0.000 2.148 137 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 137 K C 1.260 177.859 176.600 -0.000 0.000 1.050 137 K CA 1.302 57.588 56.287 -0.001 0.000 0.942 137 K CB -0.152 32.353 32.500 0.009 0.000 0.724 137 K HN 0.435 nan 8.250 nan 0.000 0.446 138 D N 0.450 120.845 120.400 -0.008 0.000 2.123 138 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 138 D C 2.003 178.300 176.300 -0.004 0.000 0.976 138 D CA 0.792 54.792 54.000 -0.001 0.000 0.831 138 D CB -0.102 40.700 40.800 0.003 0.000 0.974 138 D HN -0.095 nan 8.370 nan 0.000 0.469 139 V N 1.241 121.146 119.914 -0.014 0.000 2.332 139 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 139 V C 2.472 178.563 176.094 -0.005 0.000 1.055 139 V CA 1.812 64.105 62.300 -0.011 0.000 1.038 139 V CB -0.413 31.396 31.823 -0.023 0.000 0.651 139 V HN 0.105 nan 8.190 nan 0.000 0.450 140 E N 0.969 121.167 120.200 -0.003 0.000 2.110 140 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 140 E C 2.202 178.798 176.600 -0.007 0.000 0.988 140 E CA 1.388 57.788 56.400 0.001 0.000 0.804 140 E CB -0.168 29.539 29.700 0.011 0.000 0.745 140 E HN 0.736 nan 8.360 nan 0.000 0.458 141 R N -0.713 119.785 120.500 -0.004 0.000 2.334 141 R HA 0.159 4.498 4.340 -0.000 0.000 0.216 141 R C 0.223 176.513 176.300 -0.017 0.000 0.905 141 R CA 0.111 56.206 56.100 -0.007 0.000 1.064 141 R CB 0.336 30.644 30.300 0.012 0.000 1.046 141 R HN 0.018 nan 8.270 nan 0.000 0.508 142 Q N 0.723 120.514 119.800 -0.014 0.000 2.333 142 Q HA 0.276 4.616 4.340 -0.000 0.000 0.365 142 Q C 0.103 176.099 176.000 -0.007 0.000 0.882 142 Q CA -0.133 55.663 55.803 -0.011 0.000 1.124 142 Q CB 1.698 30.437 28.738 0.002 0.000 1.345 142 Q HN 0.147 nan 8.270 nan 0.000 0.409 143 S N 1.537 117.223 115.700 -0.023 0.000 2.374 143 S HA -0.125 4.345 4.470 -0.000 0.000 0.227 143 S C -0.773 173.843 174.600 0.026 0.000 1.037 143 S CA 1.418 59.611 58.200 -0.012 0.000 1.024 143 S CB -0.773 62.395 63.200 -0.052 0.000 0.861 143 S HN 0.364 nan 8.310 nan 0.000 0.456 144 P HA -0.041 nan 4.420 nan 0.000 0.214 144 P C 1.105 178.455 177.300 0.084 0.000 1.163 144 P CA 1.000 64.134 63.100 0.058 0.000 0.883 144 P CB -0.110 31.599 31.700 0.016 0.000 0.788 145 N N -0.811 117.913 118.700 0.040 0.000 2.166 145 N HA -0.094 4.645 4.740 -0.000 0.000 0.186 145 N C 1.768 177.294 175.510 0.027 0.000 1.019 145 N CA 0.869 53.933 53.050 0.022 0.000 0.856 145 N CB -1.149 37.342 38.487 0.006 0.000 0.993 145 N HN -0.042 nan 8.380 nan 0.000 0.426 146 V N 0.914 120.855 119.914 0.045 0.000 2.332 146 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 146 V C 2.021 178.173 176.094 0.097 0.000 1.055 146 V CA 1.299 63.629 62.300 0.049 0.000 1.038 146 V CB -0.635 31.216 31.823 0.047 0.000 0.651 146 V HN 0.165 nan 8.190 nan 0.000 0.450 147 F N 1.243 121.176 119.950 -0.029 0.000 2.146 147 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 147 F C 2.515 178.301 175.800 -0.024 0.000 1.096 147 F CA 1.514 59.499 58.000 -0.025 0.000 1.275 147 F CB -0.388 38.597 39.000 -0.025 0.000 1.008 147 F HN 0.004 nan 8.300 nan 0.000 0.480 148 R N -0.337 120.112 120.500 -0.085 0.000 2.083 148 R HA -0.216 4.124 4.340 -0.000 0.000 0.237 148 R C 2.321 178.518 176.300 -0.172 0.000 1.137 148 R CA 2.155 58.151 56.100 -0.173 0.000 0.951 148 R CB -0.592 29.664 30.300 -0.074 0.000 0.851 148 R HN 0.336 nan 8.270 nan 0.000 0.434 149 M N -0.037 119.500 119.600 -0.105 0.000 2.080 149 M HA -0.210 4.270 4.480 -0.000 0.000 0.260 149 M C 2.309 178.541 176.300 -0.114 0.000 1.068 149 M CA 1.808 57.051 55.300 -0.095 0.000 1.109 149 M CB -0.282 32.277 32.600 -0.068 0.000 1.342 149 M HN 0.107 nan 8.290 nan 0.000 0.405 150 R N 0.154 120.580 120.500 -0.123 0.000 2.092 150 R HA -0.036 4.303 4.340 -0.000 0.000 0.231 150 R C 2.130 178.315 176.300 -0.191 0.000 1.119 150 R CA 1.054 57.083 56.100 -0.118 0.000 0.970 150 R CB -0.459 29.817 30.300 -0.041 0.000 0.864 150 R HN 0.369 nan 8.270 nan 0.000 0.440 151 L N 0.251 121.263 121.223 -0.352 0.000 2.079 151 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 151 L C 2.113 178.877 176.870 -0.177 0.000 1.081 151 L CA 1.296 55.934 54.840 -0.337 0.000 0.752 151 L CB -0.183 41.600 42.059 -0.460 0.000 0.896 151 L HN 0.229 nan 8.230 nan 0.000 0.433 152 M N -0.943 118.571 119.600 -0.144 0.000 2.628 152 M HA 0.125 4.605 4.480 -0.000 0.000 0.232 152 M C 1.291 177.551 176.300 -0.067 0.000 1.128 152 M CA 0.721 55.971 55.300 -0.084 0.000 1.040 152 M CB 0.188 32.749 32.600 -0.066 0.000 1.608 152 M HN 0.393 nan 8.290 nan 0.000 0.507 153 G N 0.500 109.255 108.800 -0.075 0.000 2.176 153 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.253 153 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.253 153 G C 0.150 175.019 174.900 -0.052 0.000 0.979 153 G CA 0.060 45.127 45.100 -0.055 0.000 0.641 153 G HN 0.676 nan 8.290 nan 0.000 0.530 154 A N -0.139 122.643 122.820 -0.063 0.000 2.302 154 A HA 0.692 5.012 4.320 -0.000 0.000 0.285 154 A C 0.371 177.915 177.584 -0.066 0.000 1.105 154 A CA 0.364 52.362 52.037 -0.065 0.000 0.816 154 A CB 0.637 19.591 19.000 -0.076 0.000 1.067 154 A HN 0.624 nan 8.150 nan 0.000 0.489 155 E N 1.363 121.518 120.200 -0.075 0.000 2.200 155 E HA 0.464 4.814 4.350 -0.000 0.000 0.283 155 E C -1.355 175.178 176.600 -0.113 0.000 1.015 155 E CA -0.398 55.953 56.400 -0.080 0.000 0.819 155 E CB 0.886 30.536 29.700 -0.084 0.000 1.081 155 E HN 0.349 nan 8.360 nan 0.000 0.397 156 V N 6.910 126.772 119.914 -0.087 0.000 2.370 156 V HA 0.326 4.446 4.120 -0.000 0.000 0.283 156 V C -0.005 176.033 176.094 -0.092 0.000 1.023 156 V CA -0.552 61.691 62.300 -0.095 0.000 0.857 156 V CB 1.147 32.941 31.823 -0.048 0.000 0.985 156 V HN 0.631 nan 8.190 nan 0.000 0.443 157 I N 7.384 127.866 120.570 -0.147 0.000 2.359 157 I HA 0.365 4.535 4.170 -0.000 0.000 0.284 157 I C -2.460 173.666 176.117 0.014 0.000 1.018 157 I CA -2.011 59.241 61.300 -0.080 0.000 1.173 157 I CB 1.956 39.837 38.000 -0.197 0.000 1.326 157 I HN 0.410 nan 8.210 nan 0.000 0.462 158 P HA 0.089 nan 4.420 nan 0.000 0.268 158 P C -0.666 176.574 177.300 -0.099 0.000 1.205 158 P CA -0.128 62.923 63.100 -0.081 0.000 0.771 158 P CB 0.826 32.446 31.700 -0.133 0.000 0.858 159 V N 4.471 124.291 119.914 -0.156 0.000 2.357 159 V HA 0.167 4.286 4.120 -0.000 0.000 0.284 159 V C 0.908 176.875 176.094 -0.213 0.000 1.018 159 V CA -0.199 62.047 62.300 -0.089 0.000 0.841 159 V CB 0.773 32.599 31.823 0.005 0.000 0.991 159 V HN 0.677 nan 8.190 nan 0.000 0.437 160 H N 1.390 120.482 119.070 0.037 0.000 2.586 160 H HA 0.150 4.706 4.556 -0.000 0.000 0.273 160 H C 1.232 176.568 175.328 0.013 0.000 0.997 160 H CA 0.257 56.319 56.048 0.024 0.000 1.177 160 H CB 0.819 30.595 29.762 0.023 0.000 1.471 160 H HN 0.664 nan 8.280 nan 0.000 0.538 161 S N 0.007 115.768 115.700 0.101 0.000 2.593 161 S HA 0.386 4.856 4.470 -0.000 0.000 0.269 161 S C 1.362 175.979 174.600 0.027 0.000 1.334 161 S CA 0.022 58.256 58.200 0.056 0.000 1.015 161 S CB 1.820 65.041 63.200 0.035 0.000 0.912 161 S HN 0.560 nan 8.310 nan 0.000 0.541 162 G N 1.880 110.689 108.800 0.015 0.000 2.651 162 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.315 162 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.315 162 G C 0.984 175.881 174.900 -0.005 0.000 1.258 162 G CA 1.182 46.279 45.100 -0.005 0.000 1.002 162 G HN 2.016 nan 8.290 nan 0.000 0.551 163 S N 0.576 116.264 115.700 -0.020 0.000 2.593 163 S HA 0.480 4.950 4.470 -0.000 0.000 0.217 163 S C 1.698 176.293 174.600 -0.009 0.000 0.966 163 S CA 1.356 59.546 58.200 -0.017 0.000 0.914 163 S CB 0.043 63.222 63.200 -0.034 0.000 0.776 163 S HN 2.599 nan 8.310 nan 0.000 0.523 164 A N -0.050 122.765 122.820 -0.008 0.000 2.822 164 A HA -0.132 4.188 4.320 -0.000 0.000 0.287 164 A C 0.625 178.195 177.584 -0.024 0.000 1.479 164 A CA 1.170 53.195 52.037 -0.019 0.000 0.779 164 A CB -2.530 16.466 19.000 -0.006 0.000 1.022 164 A HN 0.621 nan 8.150 nan 0.000 0.532 165 T N -1.895 112.647 114.554 -0.021 0.000 2.573 165 T HA 0.545 4.894 4.350 -0.000 0.000 0.259 165 T C 1.281 175.973 174.700 -0.014 0.000 0.886 165 T CA -0.103 61.987 62.100 -0.016 0.000 1.110 165 T CB 0.192 69.052 68.868 -0.013 0.000 1.421 165 T HN 0.895 nan 8.240 nan 0.000 0.523 166 L N 1.735 122.952 121.223 -0.010 0.000 2.012 166 L HA -0.052 4.287 4.340 -0.000 0.000 0.210 166 L C 2.504 179.359 176.870 -0.025 0.000 1.073 166 L CA 2.119 56.960 54.840 0.000 0.000 0.748 166 L CB -0.922 41.151 42.059 0.024 0.000 0.891 166 L HN 0.757 nan 8.230 nan 0.000 0.431 167 K N -1.306 119.063 120.400 -0.053 0.000 2.103 167 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 167 K C 1.549 178.150 176.600 0.002 0.000 1.048 167 K CA 1.868 58.129 56.287 -0.043 0.000 0.930 167 K CB -0.783 31.665 32.500 -0.086 0.000 0.716 167 K HN 0.431 nan 8.250 nan 0.000 0.444 168 D N 1.365 121.756 120.400 -0.015 0.000 2.144 168 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 168 D C 2.062 178.352 176.300 -0.017 0.000 0.978 168 D CA 1.445 55.440 54.000 -0.008 0.000 0.833 168 D CB -0.045 40.746 40.800 -0.016 0.000 0.961 168 D HN 0.470 nan 8.370 nan 0.000 0.470 169 A N 0.808 123.625 122.820 -0.005 0.000 1.930 169 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 169 A C 2.541 180.123 177.584 -0.003 0.000 1.175 169 A CA 0.825 52.875 52.037 0.021 0.000 0.627 169 A CB -0.829 18.216 19.000 0.076 0.000 0.815 169 A HN 0.292 nan 8.150 nan 0.000 0.443 170 C N 0.080 119.365 119.300 -0.025 0.000 2.432 170 C HA -0.114 4.345 4.460 -0.000 0.000 0.277 170 C C 2.676 177.680 174.990 0.024 0.000 1.249 170 C CA 1.170 60.164 59.018 -0.041 0.000 1.725 170 C CB -1.397 26.091 27.740 -0.419 0.000 2.028 170 C HN 0.660 nan 8.230 nan 0.000 0.477 171 N N 0.938 119.655 118.700 0.028 0.000 2.069 171 N HA -0.152 4.588 4.740 -0.000 0.000 0.191 171 N C 1.647 177.104 175.510 -0.088 0.000 1.031 171 N CA 1.460 54.533 53.050 0.039 0.000 0.852 171 N CB -0.643 37.883 38.487 0.065 0.000 1.018 171 N HN 0.581 nan 8.380 nan 0.000 0.423 172 E N 0.960 121.043 120.200 -0.195 0.000 2.106 172 E HA 0.024 4.374 4.350 -0.000 0.000 0.192 172 E C 1.825 178.037 176.600 -0.646 0.000 0.984 172 E CA 1.120 57.260 56.400 -0.434 0.000 0.806 172 E CB -0.330 29.026 29.700 -0.573 0.000 0.750 172 E HN 0.327 nan 8.360 nan 0.000 0.458 173 A N 0.396 122.900 122.820 -0.527 0.000 1.908 173 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 173 A C 2.256 179.580 177.584 -0.434 0.000 1.181 173 A CA 1.513 53.282 52.037 -0.447 0.000 0.627 173 A CB -0.746 18.021 19.000 -0.388 0.000 0.818 173 A HN 0.342 nan 8.150 nan 0.000 0.445 174 L N -1.377 119.660 121.223 -0.309 0.000 2.156 174 L HA -0.135 4.204 4.340 -0.000 0.000 0.208 174 L C 2.850 179.720 176.870 -0.001 0.000 1.095 174 L CA 1.049 55.829 54.840 -0.099 0.000 0.770 174 L CB -0.428 41.640 42.059 0.015 0.000 0.914 174 L HN 0.363 nan 8.230 nan 0.000 0.439 175 R N -0.175 120.287 120.500 -0.064 0.000 2.081 175 R HA -0.190 4.149 4.340 -0.000 0.000 0.235 175 R C 2.012 178.316 176.300 0.006 0.000 1.131 175 R CA 1.663 57.745 56.100 -0.030 0.000 0.960 175 R CB -0.408 29.849 30.300 -0.072 0.000 0.856 175 R HN 0.322 nan 8.270 nan 0.000 0.436 176 D N 0.038 120.419 120.400 -0.032 0.000 2.097 176 D HA -0.201 4.439 4.640 -0.000 0.000 0.197 176 D C 1.634 178.053 176.300 0.199 0.000 0.984 176 D CA 0.918 54.966 54.000 0.079 0.000 0.826 176 D CB -0.182 40.692 40.800 0.124 0.000 0.973 176 D HN 0.164 nan 8.370 nan 0.000 0.460 177 W N 1.631 122.914 121.300 -0.029 0.000 2.342 177 W HA -0.083 4.577 4.660 0.000 0.000 0.297 177 W C 2.568 179.193 176.519 0.176 0.000 1.213 177 W CA 1.596 58.975 57.345 0.057 0.000 1.251 177 W CB -0.698 28.753 29.460 -0.016 0.000 1.136 177 W HN -0.078 nan 8.180 nan 0.000 0.526 178 S N -0.751 115.078 115.700 0.215 0.000 2.465 178 S HA -0.098 4.372 4.470 -0.000 0.000 0.241 178 S C 1.845 176.565 174.600 0.200 0.000 1.000 178 S CA 1.322 59.609 58.200 0.145 0.000 0.964 178 S CB -0.568 62.679 63.200 0.079 0.000 0.763 178 S HN 0.439 nan 8.310 nan 0.000 0.512 179 G N 0.216 109.092 108.800 0.127 0.000 2.848 179 G HA2 0.110 4.070 3.960 -0.000 0.000 0.213 179 G HA3 0.110 4.070 3.960 -0.000 0.000 0.213 179 G C 0.998 175.836 174.900 -0.103 0.000 1.101 179 G CA 0.453 45.568 45.100 0.024 0.000 0.778 179 G HN 0.576 nan 8.290 nan 0.000 0.536 180 S N 0.054 115.740 115.700 -0.024 0.000 2.629 180 S HA 0.106 4.576 4.470 -0.000 0.000 0.236 180 S C 1.830 176.404 174.600 -0.042 0.000 1.010 180 S CA 0.042 58.219 58.200 -0.039 0.000 0.981 180 S CB -0.585 62.689 63.200 0.124 0.000 0.919 180 S HN 0.495 nan 8.310 nan 0.000 0.514 181 Y N 1.822 122.116 120.300 -0.010 0.000 2.298 181 Y HA 0.047 4.597 4.550 -0.001 0.000 0.287 181 Y C 1.751 177.679 175.900 0.046 0.000 1.164 181 Y CA 1.245 59.281 58.100 -0.106 0.000 1.229 181 Y CB -1.014 37.065 38.460 -0.635 0.000 0.977 181 Y HN 0.299 nan 8.280 nan 0.000 0.538 182 E N 0.263 120.254 120.200 -0.348 0.000 2.204 182 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 182 E C 1.780 178.400 176.600 0.034 0.000 0.989 182 E CA 1.746 58.095 56.400 -0.085 0.000 0.824 182 E CB -0.107 29.479 29.700 -0.189 0.000 0.756 182 E HN 0.783 nan 8.360 nan 0.000 0.477 183 T N -2.829 111.751 114.554 0.043 0.000 2.971 183 T HA 0.435 4.785 4.350 -0.000 0.000 0.252 183 T C 0.433 175.233 174.700 0.166 0.000 1.022 183 T CA -0.074 62.080 62.100 0.089 0.000 0.980 183 T CB 0.728 69.624 68.868 0.048 0.000 1.044 183 T HN 0.075 nan 8.240 nan 0.000 0.501 184 A N 1.253 124.227 122.820 0.256 0.000 2.355 184 A HA 0.707 5.026 4.320 -0.000 0.000 0.324 184 A C -1.081 176.819 177.584 0.527 0.000 1.117 184 A CA -0.736 51.495 52.037 0.324 0.000 0.785 184 A CB 0.884 20.062 19.000 0.297 0.000 1.254 184 A HN 0.559 nan 8.150 nan 0.000 0.453 185 H N 0.724 119.963 119.070 0.281 0.000 2.458 185 H HA 0.499 5.055 4.556 -0.000 0.000 0.330 185 H C -1.543 173.762 175.328 -0.039 0.000 1.111 185 H CA -0.514 55.681 56.048 0.244 0.000 1.245 185 H CB 0.823 30.689 29.762 0.172 0.000 1.456 185 H HN 0.552 nan 8.280 nan 0.000 0.488 186 Y N 6.023 125.460 120.300 -1.439 0.000 2.477 186 Y HA 0.187 4.737 4.550 -0.000 0.000 0.349 186 Y C -0.394 174.848 175.900 -1.096 0.000 0.977 186 Y CA -1.220 56.070 58.100 -1.350 0.000 1.214 186 Y CB 0.279 37.546 38.460 -1.988 0.000 1.124 186 Y HN 0.775 nan 8.280 nan 0.000 0.521 187 M N 8.954 128.184 119.600 -0.616 0.000 2.974 187 M HA 0.237 4.717 4.480 -0.000 0.000 0.301 187 M C -1.151 174.878 176.300 -0.452 0.000 1.409 187 M CA -0.308 54.795 55.300 -0.328 0.000 1.515 187 M CB -0.342 32.266 32.600 0.014 0.000 1.163 187 M HN 0.746 nan 8.290 nan 0.000 0.520 188 L N 2.828 123.420 121.223 -1.053 0.000 2.485 188 L HA 0.188 4.528 4.340 -0.000 0.000 0.275 188 L C 1.217 177.712 176.870 -0.625 0.000 1.207 188 L CA 0.254 54.443 54.840 -1.085 0.000 0.855 188 L CB 0.950 42.086 42.059 -1.538 0.000 1.114 188 L HN 0.782 nan 8.230 nan 0.000 0.485 189 G N 1.982 110.314 108.800 -0.781 0.000 3.042 189 G HA2 0.100 4.060 3.960 -0.000 0.000 0.212 189 G HA3 0.100 4.060 3.960 -0.000 0.000 0.212 189 G C 0.299 174.832 174.900 -0.611 0.000 1.166 189 G CA 0.464 44.803 45.100 -1.268 0.000 0.767 189 G HN 0.588 nan 8.290 nan 0.000 0.546 190 T N -1.673 112.623 114.554 -0.429 0.000 2.754 190 T HA 0.528 4.878 4.350 -0.000 0.000 0.296 190 T C -0.669 173.899 174.700 -0.220 0.000 1.205 190 T CA 0.231 62.146 62.100 -0.308 0.000 1.009 190 T CB 1.256 69.860 68.868 -0.441 0.000 1.368 190 T HN 0.203 nan 8.240 nan 0.000 0.509 191 A N 1.181 123.913 122.820 -0.146 0.000 3.135 191 A HA 0.725 5.045 4.320 -0.000 0.000 0.253 191 A C 0.498 178.036 177.584 -0.077 0.000 1.638 191 A CA 0.395 52.380 52.037 -0.087 0.000 1.295 191 A CB -1.507 17.462 19.000 -0.051 0.000 1.106 191 A HN 1.140 nan 8.150 nan 0.000 0.648 192 A N -0.759 122.001 122.820 -0.100 0.000 2.535 192 A HA 0.967 5.287 4.320 -0.000 0.000 0.296 192 A C 0.464 178.024 177.584 -0.040 0.000 1.248 192 A CA -0.082 51.949 52.037 -0.010 0.000 0.686 192 A CB 0.177 19.173 19.000 -0.007 0.000 1.315 192 A HN 2.310 nan 8.150 nan 0.000 0.460 193 G N -1.362 107.413 108.800 -0.041 0.000 2.698 193 G HA2 0.081 4.041 3.960 -0.000 0.000 0.225 193 G HA3 0.081 4.041 3.960 -0.000 0.000 0.225 193 G C -3.072 171.725 174.900 -0.173 0.000 1.345 193 G CA -0.243 44.542 45.100 -0.526 0.000 0.871 193 G HN 0.986 nan 8.290 nan 0.000 0.540 194 P HA 0.263 nan 4.420 nan 0.000 0.275 194 P C -0.122 177.242 177.300 0.107 0.000 1.228 194 P CA -0.043 63.073 63.100 0.026 0.000 0.786 194 P CB 0.663 32.392 31.700 0.048 0.000 0.927 195 H N 4.727 123.772 119.070 -0.042 0.000 3.001 195 H HA 0.023 4.579 4.556 -0.000 0.000 0.334 195 H C -1.464 173.800 175.328 -0.107 0.000 1.034 195 H CA -0.505 55.492 56.048 -0.086 0.000 1.420 195 H CB 0.307 29.981 29.762 -0.147 0.000 1.405 195 H HN 0.263 nan 8.280 nan 0.000 0.593 196 P HA -0.007 nan 4.420 nan 0.000 0.266 196 P C 0.282 177.212 177.300 -0.617 0.000 1.381 196 P CA 0.229 62.688 63.100 -1.068 0.000 0.940 196 P CB 0.054 31.109 31.700 -1.076 0.000 1.435 197 Y N 1.647 121.761 120.300 -0.310 0.000 2.128 197 Y HA -0.118 4.432 4.550 -0.000 0.000 0.284 197 Y C -0.214 175.549 175.900 -0.229 0.000 1.154 197 Y CA 2.103 60.032 58.100 -0.284 0.000 1.149 197 Y CB -2.550 35.748 38.460 -0.270 0.000 0.976 197 Y HN 0.167 nan 8.280 nan 0.000 0.505 198 P HA -0.137 nan 4.420 nan 0.000 0.216 198 P C 1.479 178.775 177.300 -0.007 0.000 1.150 198 P CA 2.276 65.388 63.100 0.021 0.000 0.837 198 P CB -0.079 31.694 31.700 0.122 0.000 0.786 199 T N -0.697 113.856 114.554 -0.001 0.000 2.732 199 T HA -0.049 4.300 4.350 -0.000 0.000 0.261 199 T C 1.782 176.278 174.700 -0.339 0.000 1.040 199 T CA 0.986 63.058 62.100 -0.047 0.000 1.145 199 T CB -0.846 68.022 68.868 -0.001 0.000 0.866 199 T HN 0.045 nan 8.240 nan 0.000 0.427 200 I N 0.945 121.090 120.570 -0.709 0.000 2.179 200 I HA -0.164 4.006 4.170 -0.000 0.000 0.242 200 I C 2.465 178.205 176.117 -0.627 0.000 1.088 200 I CA 0.992 61.605 61.300 -1.144 0.000 1.357 200 I CB -0.423 36.864 38.000 -1.187 0.000 1.051 200 I HN 0.087 nan 8.210 nan 0.000 0.409 201 V N 0.858 120.599 119.914 -0.287 0.000 2.343 201 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 201 V C 2.628 178.726 176.094 0.007 0.000 1.051 201 V CA 1.979 64.238 62.300 -0.068 0.000 1.036 201 V CB -0.837 30.966 31.823 -0.033 0.000 0.654 201 V HN 0.437 nan 8.190 nan 0.000 0.451 202 R N 0.202 120.684 120.500 -0.030 0.000 2.083 202 R HA -0.201 4.139 4.340 -0.000 0.000 0.237 202 R C 2.260 178.621 176.300 0.103 0.000 1.137 202 R CA 1.894 58.013 56.100 0.033 0.000 0.951 202 R CB -0.246 30.064 30.300 0.017 0.000 0.851 202 R HN 0.463 nan 8.270 nan 0.000 0.434 203 E N -0.055 120.188 120.200 0.071 0.000 2.204 203 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 203 E C 1.526 178.393 176.600 0.444 0.000 0.990 203 E CA 0.847 57.374 56.400 0.213 0.000 0.821 203 E CB -0.092 29.762 29.700 0.258 0.000 0.750 203 E HN 0.362 nan 8.360 nan 0.000 0.477 204 F N 0.361 120.468 119.950 0.262 0.000 2.797 204 F HA 0.106 4.633 4.527 -0.000 0.000 0.302 204 F C 1.748 177.729 175.800 0.302 0.000 1.130 204 F CA 0.343 58.562 58.000 0.365 0.000 1.387 204 F CB 0.206 39.374 39.000 0.280 0.000 1.107 204 F HN -0.059 nan 8.300 nan 0.000 0.577 205 Q N -0.402 119.618 119.800 0.366 0.000 2.164 205 Q HA 0.108 4.448 4.340 -0.000 0.000 0.226 205 Q C 2.056 178.167 176.000 0.185 0.000 0.813 205 Q CA -0.016 55.940 55.803 0.254 0.000 0.978 205 Q CB 0.344 29.207 28.738 0.208 0.000 1.149 205 Q HN 0.494 nan 8.270 nan 0.000 0.489 206 R N 0.818 121.433 120.500 0.192 0.000 2.285 206 R HA -0.027 4.313 4.340 -0.000 0.000 0.213 206 R C 1.873 178.229 176.300 0.093 0.000 1.068 206 R CA 0.882 57.062 56.100 0.134 0.000 1.004 206 R CB -0.338 30.044 30.300 0.137 0.000 0.873 206 R HN 0.065 nan 8.270 nan 0.000 0.467 207 M N 0.434 120.090 119.600 0.093 0.000 2.358 207 M HA -0.040 4.440 4.480 -0.000 0.000 0.264 207 M C 1.672 177.999 176.300 0.045 0.000 1.064 207 M CA 1.378 56.703 55.300 0.041 0.000 1.093 207 M CB -0.825 31.773 32.600 -0.003 0.000 1.401 207 M HN 0.196 nan 8.290 nan 0.000 0.440 208 I N 1.535 122.151 120.570 0.077 0.000 2.127 208 I HA -0.189 3.981 4.170 -0.000 0.000 0.241 208 I C 2.814 178.991 176.117 0.100 0.000 1.075 208 I CA 1.670 63.021 61.300 0.086 0.000 1.334 208 I CB -1.212 36.844 38.000 0.093 0.000 1.040 208 I HN 0.432 nan 8.210 nan 0.000 0.405 209 G N -0.032 108.834 108.800 0.111 0.000 2.422 209 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 209 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 209 G C 1.512 176.362 174.900 -0.083 0.000 1.140 209 G CA 0.418 45.591 45.100 0.121 0.000 0.775 209 G HN 0.403 nan 8.290 nan 0.000 0.545 210 E N 0.431 120.586 120.200 -0.074 0.000 2.051 210 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 210 E C 2.430 178.993 176.600 -0.061 0.000 0.991 210 E CA 1.149 57.485 56.400 -0.107 0.000 0.799 210 E CB -0.086 29.582 29.700 -0.053 0.000 0.748 210 E HN 0.550 nan 8.360 nan 0.000 0.449 211 E N 0.072 120.265 120.200 -0.012 0.000 2.051 211 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 211 E C 2.194 178.810 176.600 0.027 0.000 0.991 211 E CA 1.531 57.934 56.400 0.005 0.000 0.799 211 E CB -0.104 29.606 29.700 0.016 0.000 0.748 211 E HN 0.160 nan 8.360 nan 0.000 0.449 212 T N 1.265 115.864 114.554 0.075 0.000 2.720 212 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 212 T C 1.805 176.602 174.700 0.161 0.000 1.037 212 T CA 1.569 63.751 62.100 0.137 0.000 1.144 212 T CB -0.158 68.868 68.868 0.264 0.000 0.864 212 T HN 0.139 nan 8.240 nan 0.000 0.444 213 K N 1.000 121.481 120.400 0.135 0.000 2.032 213 K HA -0.079 4.241 4.320 -0.000 0.000 0.209 213 K C 2.506 179.125 176.600 0.032 0.000 1.048 213 K CA 1.373 57.717 56.287 0.094 0.000 0.927 213 K CB -0.342 32.026 32.500 -0.220 0.000 0.712 213 K HN 0.286 nan 8.250 nan 0.000 0.441 214 A N 0.975 123.790 122.820 -0.008 0.000 1.902 214 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 214 A C 2.032 179.609 177.584 -0.013 0.000 1.181 214 A CA 1.506 53.536 52.037 -0.012 0.000 0.623 214 A CB -0.494 18.496 19.000 -0.017 0.000 0.818 214 A HN 0.495 nan 8.150 nan 0.000 0.443 215 Q N -1.221 118.570 119.800 -0.015 0.000 2.046 215 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 215 Q C 2.021 177.961 176.000 -0.100 0.000 0.975 215 Q CA 1.500 57.278 55.803 -0.041 0.000 0.836 215 Q CB -0.279 28.440 28.738 -0.031 0.000 0.896 215 Q HN 0.652 nan 8.270 nan 0.000 0.428 216 I N 0.399 120.900 120.570 -0.115 0.000 2.394 216 I HA -0.211 3.958 4.170 -0.000 0.000 0.251 216 I C 1.759 177.817 176.117 -0.098 0.000 1.136 216 I CA 1.002 62.181 61.300 -0.201 0.000 1.425 216 I CB 0.062 37.956 38.000 -0.177 0.000 1.079 216 I HN 0.155 nan 8.210 nan 0.000 0.425 217 L N -0.080 121.123 121.223 -0.033 0.000 2.046 217 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 217 L C 2.198 179.058 176.870 -0.017 0.000 1.077 217 L CA 1.851 56.684 54.840 -0.012 0.000 0.747 217 L CB -0.753 41.309 42.059 0.004 0.000 0.896 217 L HN 0.286 nan 8.230 nan 0.000 0.432 218 D N -0.117 120.269 120.400 -0.022 0.000 2.117 218 D HA -0.192 4.448 4.640 -0.000 0.000 0.197 218 D C 2.119 178.414 176.300 -0.008 0.000 0.987 218 D CA 1.301 55.293 54.000 -0.012 0.000 0.829 218 D CB 0.242 41.035 40.800 -0.010 0.000 0.961 218 D HN -0.044 nan 8.370 nan 0.000 0.460 219 K N -0.255 120.127 120.400 -0.030 0.000 2.262 219 K HA 0.080 4.399 4.320 -0.000 0.000 0.200 219 K C 1.366 177.981 176.600 0.025 0.000 1.049 219 K CA 0.658 56.947 56.287 0.003 0.000 0.979 219 K CB 0.337 32.833 32.500 -0.006 0.000 0.773 219 K HN 0.280 nan 8.250 nan 0.000 0.474 220 E N -1.063 119.130 120.200 -0.012 0.000 2.541 220 E HA 0.116 4.466 4.350 -0.000 0.000 0.219 220 E C 0.645 177.252 176.600 0.012 0.000 0.922 220 E CA 0.462 56.873 56.400 0.018 0.000 1.095 220 E CB 1.058 30.764 29.700 0.011 0.000 1.112 220 E HN 0.314 nan 8.360 nan 0.000 0.516 221 G N 3.020 111.821 108.800 0.002 0.000 2.153 221 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.252 221 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.252 221 G C 0.296 175.202 174.900 0.010 0.000 0.994 221 G CA 1.006 46.111 45.100 0.008 0.000 0.698 221 G HN 0.346 nan 8.290 nan 0.000 0.521 222 R N -1.821 118.684 120.500 0.008 0.000 2.728 222 R HA 0.707 5.046 4.340 -0.000 0.000 0.274 222 R C -0.592 175.720 176.300 0.020 0.000 1.030 222 R CA -1.307 54.802 56.100 0.016 0.000 0.876 222 R CB 0.667 30.976 30.300 0.014 0.000 1.259 222 R HN 0.156 nan 8.270 nan 0.000 0.468 223 L N 0.910 122.154 121.223 0.036 0.000 2.439 223 L HA 0.459 4.799 4.340 -0.000 0.000 0.261 223 L C -1.926 174.934 176.870 -0.016 0.000 1.153 223 L CA -2.216 52.655 54.840 0.052 0.000 0.808 223 L CB 0.582 42.701 42.059 0.100 0.000 1.126 223 L HN 0.457 nan 8.230 nan 0.000 0.460 224 P HA 0.039 nan 4.420 nan 0.000 0.272 224 P C -0.303 176.930 177.300 -0.111 0.000 1.230 224 P CA -0.258 62.772 63.100 -0.116 0.000 0.788 224 P CB 0.596 32.165 31.700 -0.219 0.000 0.949 225 D N -0.028 120.327 120.400 -0.075 0.000 2.183 225 D HA 0.055 4.695 4.640 -0.000 0.000 0.203 225 D C 0.556 176.793 176.300 -0.105 0.000 0.969 225 D CA 1.330 55.288 54.000 -0.070 0.000 0.842 225 D CB 0.237 41.011 40.800 -0.042 0.000 0.957 225 D HN 0.439 nan 8.370 nan 0.000 0.484 226 A N -0.010 122.735 122.820 -0.124 0.000 2.589 226 A HA 0.506 4.826 4.320 -0.000 0.000 0.296 226 A C -1.033 176.453 177.584 -0.163 0.000 1.062 226 A CA -0.750 51.198 52.037 -0.149 0.000 0.686 226 A CB 1.626 20.573 19.000 -0.087 0.000 1.282 226 A HN -0.044 nan 8.150 nan 0.000 0.404 227 V N -0.507 119.291 119.914 -0.192 0.000 2.555 227 V HA 0.911 5.031 4.120 -0.000 0.000 0.302 227 V C -0.688 175.440 176.094 0.057 0.000 1.038 227 V CA -0.666 61.575 62.300 -0.098 0.000 0.887 227 V CB 1.081 32.803 31.823 -0.167 0.000 0.991 227 V HN 0.690 nan 8.190 nan 0.000 0.434 228 I N 3.967 124.602 120.570 0.108 0.000 2.466 228 I HA 0.902 5.072 4.170 -0.000 0.000 0.289 228 I C 0.092 176.283 176.117 0.123 0.000 1.026 228 I CA -0.609 60.772 61.300 0.136 0.000 1.078 228 I CB 1.984 40.053 38.000 0.115 0.000 1.249 228 I HN 1.036 nan 8.210 nan 0.000 0.429 229 A N 4.198 127.083 122.820 0.109 0.000 2.520 229 A HA 0.695 5.015 4.320 -0.000 0.000 0.298 229 A C -0.392 177.171 177.584 -0.036 0.000 1.051 229 A CA -0.726 51.306 52.037 -0.008 0.000 0.690 229 A CB 1.109 20.023 19.000 -0.145 0.000 1.281 229 A HN 0.953 nan 8.150 nan 0.000 0.402 230 C N 0.615 119.890 119.300 -0.043 0.000 2.657 230 C HA 0.725 5.184 4.460 -0.000 0.000 0.404 230 C C 0.147 175.064 174.990 -0.122 0.000 1.291 230 C CA -0.453 58.536 59.018 -0.047 0.000 2.218 230 C CB -0.306 27.423 27.740 -0.018 0.000 2.687 230 C HN 0.728 nan 8.230 nan 0.000 0.634 231 V N 4.032 123.875 119.914 -0.119 0.000 2.398 231 V HA 0.558 4.678 4.120 -0.000 0.000 0.282 231 V C 0.818 176.845 176.094 -0.112 0.000 1.014 231 V CA 0.649 62.851 62.300 -0.163 0.000 0.838 231 V CB 0.694 32.407 31.823 -0.184 0.000 1.018 231 V HN 1.279 nan 8.190 nan 0.000 0.432 232 G N 3.203 111.950 108.800 -0.088 0.000 2.688 232 G HA2 0.258 4.217 3.960 -0.000 0.000 0.214 232 G HA3 0.258 4.217 3.960 -0.000 0.000 0.214 232 G C 1.218 176.157 174.900 0.065 0.000 1.211 232 G CA 0.946 46.033 45.100 -0.021 0.000 0.853 232 G HN 0.804 nan 8.290 nan 0.000 0.591 233 G N -1.273 107.506 108.800 -0.035 0.000 2.743 233 G HA2 0.402 4.362 3.960 -0.000 0.000 0.206 233 G HA3 0.402 4.362 3.960 -0.000 0.000 0.206 233 G C 1.054 175.895 174.900 -0.097 0.000 1.115 233 G CA 0.882 45.891 45.100 -0.153 0.000 0.782 233 G HN 1.650 nan 8.290 nan 0.000 0.524 234 G N 0.026 108.766 108.800 -0.100 0.000 2.205 234 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.180 234 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.180 234 G C 1.521 176.460 174.900 0.066 0.000 1.004 234 G CA 1.008 46.086 45.100 -0.037 0.000 0.670 234 G HN 1.146 nan 8.290 nan 0.000 0.496 235 S N 1.429 117.126 115.700 -0.006 0.000 2.357 235 S HA -0.125 4.345 4.470 -0.000 0.000 0.221 235 S C 2.059 176.642 174.600 -0.029 0.000 1.031 235 S CA 1.939 60.159 58.200 0.034 0.000 0.982 235 S CB -0.612 62.647 63.200 0.099 0.000 0.853 235 S HN 1.102 nan 8.310 nan 0.000 0.458 236 N N 2.850 121.407 118.700 -0.238 0.000 2.188 236 N HA 0.039 4.778 4.740 -0.000 0.000 0.184 236 N C 1.768 177.092 175.510 -0.309 0.000 1.018 236 N CA 1.290 54.033 53.050 -0.512 0.000 0.858 236 N CB -0.659 37.178 38.487 -1.083 0.000 0.989 236 N HN 0.503 nan 8.380 nan 0.000 0.426 237 A N 0.454 123.078 122.820 -0.327 0.000 1.898 237 A HA 0.021 4.340 4.320 -0.000 0.000 0.216 237 A C 2.230 179.422 177.584 -0.655 0.000 1.181 237 A CA 1.074 52.764 52.037 -0.577 0.000 0.620 237 A CB -0.792 17.815 19.000 -0.654 0.000 0.819 237 A HN 0.353 nan 8.150 nan 0.000 0.442 238 I N 0.195 120.642 120.570 -0.204 0.000 2.394 238 I HA -0.080 4.090 4.170 -0.000 0.000 0.251 238 I C 2.288 178.394 176.117 -0.018 0.000 1.136 238 I CA 1.245 62.475 61.300 -0.118 0.000 1.425 238 I CB -0.437 37.484 38.000 -0.131 0.000 1.079 238 I HN 0.247 nan 8.210 nan 0.000 0.425 239 G N -0.043 108.747 108.800 -0.017 0.000 2.408 239 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.217 239 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.217 239 G C 1.611 176.565 174.900 0.090 0.000 1.150 239 G CA 1.025 46.160 45.100 0.059 0.000 0.776 239 G HN 0.383 nan 8.290 nan 0.000 0.542 240 M N -0.135 119.497 119.600 0.052 0.000 2.156 240 M HA 0.237 4.717 4.480 -0.000 0.000 0.264 240 M C 1.894 178.463 176.300 0.448 0.000 1.067 240 M CA 1.070 56.491 55.300 0.202 0.000 1.131 240 M CB -0.370 32.314 32.600 0.139 0.000 1.368 240 M HN 0.092 nan 8.290 nan 0.000 0.416 241 F N 0.448 120.521 119.950 0.205 0.000 2.206 241 F HA 0.181 4.708 4.527 -0.000 0.000 0.298 241 F C 2.536 178.465 175.800 0.216 0.000 1.090 241 F CA 0.575 58.715 58.000 0.233 0.000 1.323 241 F CB -1.989 37.101 39.000 0.151 0.000 1.028 241 F HN 0.269 nan 8.300 nan 0.000 0.492 242 A N 0.239 123.252 122.820 0.322 0.000 1.884 242 A HA -0.309 4.010 4.320 -0.000 0.000 0.219 242 A C 1.966 179.620 177.584 0.116 0.000 1.197 242 A CA 2.411 54.563 52.037 0.193 0.000 0.637 242 A CB -1.226 17.855 19.000 0.135 0.000 0.827 242 A HN 0.315 nan 8.150 nan 0.000 0.450 243 D N -2.220 118.184 120.400 0.007 0.000 2.348 243 D HA -0.013 4.627 4.640 -0.000 0.000 0.216 243 D C 0.908 177.042 176.300 -0.277 0.000 0.970 243 D CA 0.686 54.578 54.000 -0.180 0.000 0.889 243 D CB -0.153 40.444 40.800 -0.337 0.000 0.912 243 D HN 0.451 nan 8.370 nan 0.000 0.524 244 F N -0.629 119.366 119.950 0.075 0.000 2.695 244 F HA 0.319 4.845 4.527 -0.000 0.000 0.303 244 F C 1.747 177.560 175.800 0.022 0.000 1.091 244 F CA -0.250 57.774 58.000 0.040 0.000 1.300 244 F CB -0.043 38.974 39.000 0.027 0.000 1.071 244 F HN -0.043 nan 8.300 nan 0.000 0.578 245 I N 0.464 121.144 120.570 0.183 0.000 2.208 245 I HA -0.359 3.811 4.170 -0.000 0.000 0.245 245 I C 1.487 177.660 176.117 0.093 0.000 1.097 245 I CA 1.774 63.147 61.300 0.122 0.000 1.363 245 I CB -0.418 37.661 38.000 0.131 0.000 1.051 245 I HN 0.215 nan 8.210 nan 0.000 0.413 246 N N 0.034 118.786 118.700 0.087 0.000 2.461 246 N HA -0.053 4.687 4.740 -0.000 0.000 0.188 246 N C -0.299 175.250 175.510 0.065 0.000 1.134 246 N CA 0.085 53.175 53.050 0.067 0.000 0.878 246 N CB 0.182 38.702 38.487 0.054 0.000 0.972 246 N HN 0.248 nan 8.380 nan 0.000 0.456 247 D N 0.889 121.345 120.400 0.093 0.000 2.522 247 D HA -0.000 4.640 4.640 -0.000 0.000 0.218 247 D C 1.287 177.626 176.300 0.065 0.000 1.149 247 D CA 0.172 54.230 54.000 0.097 0.000 0.981 247 D CB 0.911 41.819 40.800 0.180 0.000 1.041 247 D HN 0.284 nan 8.370 nan 0.000 0.518 248 T N -1.741 112.835 114.554 0.038 0.000 2.822 248 T HA -0.232 4.118 4.350 -0.000 0.000 0.270 248 T C 1.892 176.591 174.700 -0.003 0.000 1.064 248 T CA 1.426 63.534 62.100 0.014 0.000 1.131 248 T CB -0.079 68.797 68.868 0.012 0.000 0.858 248 T HN 0.242 nan 8.240 nan 0.000 0.483 249 S N 0.394 116.096 115.700 0.004 0.000 2.489 249 S HA 0.145 4.615 4.470 -0.000 0.000 0.228 249 S C 0.684 175.263 174.600 -0.036 0.000 0.995 249 S CA -0.304 57.889 58.200 -0.012 0.000 0.934 249 S CB -0.555 62.644 63.200 -0.001 0.000 0.771 249 S HN 0.392 nan 8.310 nan 0.000 0.522 250 V N 2.666 122.557 119.914 -0.039 0.000 2.408 250 V HA 0.581 4.701 4.120 -0.000 0.000 0.267 250 V C 1.113 177.116 176.094 -0.152 0.000 1.047 250 V CA -0.457 61.778 62.300 -0.108 0.000 0.937 250 V CB 0.372 32.120 31.823 -0.126 0.000 0.999 250 V HN 0.448 nan 8.190 nan 0.000 0.472 251 G N 5.252 113.952 108.800 -0.167 0.000 2.441 251 G HA2 0.477 4.437 3.960 -0.000 0.000 0.243 251 G HA3 0.477 4.437 3.960 -0.000 0.000 0.243 251 G C -0.582 174.132 174.900 -0.310 0.000 1.281 251 G CA -0.439 44.543 45.100 -0.197 0.000 0.854 251 G HN 0.649 nan 8.290 nan 0.000 0.560 252 L N 2.542 123.504 121.223 -0.434 0.000 2.316 252 L HA 0.462 4.802 4.340 -0.000 0.000 0.280 252 L C -0.341 176.127 176.870 -0.670 0.000 1.006 252 L CA -0.435 53.902 54.840 -0.838 0.000 0.836 252 L CB 1.527 42.794 42.059 -1.321 0.000 1.221 252 L HN 0.317 nan 8.230 nan 0.000 0.418 253 I N 2.603 122.956 120.570 -0.361 0.000 2.410 253 I HA 0.466 4.635 4.170 -0.000 0.000 0.286 253 I C 0.490 176.592 176.117 -0.025 0.000 1.009 253 I CA -0.400 60.758 61.300 -0.237 0.000 1.111 253 I CB 1.954 39.877 38.000 -0.128 0.000 1.262 253 I HN 0.613 nan 8.210 nan 0.000 0.443 254 G N 5.458 114.104 108.800 -0.257 0.000 2.356 254 G HA2 0.592 4.552 3.960 -0.000 0.000 0.322 254 G HA3 0.592 4.552 3.960 -0.000 0.000 0.322 254 G C -0.803 174.087 174.900 -0.016 0.000 1.125 254 G CA -0.349 44.732 45.100 -0.032 0.000 0.885 254 G HN 0.332 nan 8.290 nan 0.000 0.467 255 V N 2.766 122.687 119.914 0.011 0.000 2.326 255 V HA 0.292 4.411 4.120 -0.000 0.000 0.281 255 V C 0.032 176.139 176.094 0.021 0.000 1.015 255 V CA -0.766 61.538 62.300 0.008 0.000 0.823 255 V CB 0.958 32.804 31.823 0.039 0.000 1.009 255 V HN 0.794 nan 8.190 nan 0.000 0.436 256 E N 6.245 126.467 120.200 0.036 0.000 2.318 256 E HA 0.347 4.696 4.350 -0.000 0.000 0.265 256 E C -2.468 174.130 176.600 -0.003 0.000 1.069 256 E CA -1.967 54.433 56.400 0.001 0.000 0.893 256 E CB 1.238 30.959 29.700 0.035 0.000 1.076 256 E HN 0.414 nan 8.360 nan 0.000 0.414 257 P HA 0.024 nan 4.420 nan 0.000 0.276 257 P C 0.103 177.443 177.300 0.066 0.000 1.243 257 P CA 0.028 63.082 63.100 -0.077 0.000 0.768 257 P CB 0.991 32.531 31.700 -0.266 0.000 0.856 258 G N 2.493 111.370 108.800 0.128 0.000 2.880 258 G HA2 0.258 4.218 3.960 -0.000 0.000 0.209 258 G HA3 0.258 4.218 3.960 -0.000 0.000 0.209 258 G C 0.966 175.958 174.900 0.153 0.000 1.157 258 G CA 0.508 45.668 45.100 0.101 0.000 0.779 258 G HN 0.801 nan 8.290 nan 0.000 0.539 259 G N 0.773 109.653 108.800 0.134 0.000 2.622 259 G HA2 -0.390 3.569 3.960 -0.000 0.000 0.307 259 G HA3 -0.390 3.569 3.960 -0.000 0.000 0.307 259 G C 0.877 175.858 174.900 0.135 0.000 1.226 259 G CA 0.541 45.724 45.100 0.138 0.000 0.997 259 G HN 0.397 nan 8.290 nan 0.000 0.551 260 H N 2.522 121.777 119.070 0.308 0.000 2.547 260 H HA 0.393 4.949 4.556 -0.000 0.000 0.266 260 H C 1.507 176.891 175.328 0.094 0.000 0.988 260 H CA 1.530 57.664 56.048 0.143 0.000 1.147 260 H CB -0.191 29.589 29.762 0.031 0.000 1.365 260 H HN 1.765 nan 8.280 nan 0.000 0.589 261 G N 0.186 109.101 108.800 0.191 0.000 2.521 261 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.589 261 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.589 261 G C 0.430 175.374 174.900 0.074 0.000 1.501 261 G CA -0.565 44.596 45.100 0.102 0.000 0.887 261 G HN -0.012 nan 8.290 nan 0.000 0.654 262 I N 1.451 121.984 120.570 -0.060 0.000 2.194 262 I HA -0.159 4.011 4.170 -0.000 0.000 0.246 262 I C 2.856 178.943 176.117 -0.050 0.000 1.093 262 I CA 2.351 63.519 61.300 -0.220 0.000 1.355 262 I CB -0.788 36.865 38.000 -0.578 0.000 1.046 262 I HN 0.863 nan 8.210 nan 0.000 0.413 263 E N 1.118 121.300 120.200 -0.030 0.000 2.333 263 E HA -0.201 4.149 4.350 -0.000 0.000 0.198 263 E C 1.748 178.373 176.600 0.041 0.000 1.007 263 E CA 1.726 58.129 56.400 0.005 0.000 0.845 263 E CB -1.025 28.676 29.700 0.002 0.000 0.766 263 E HN 0.606 nan 8.360 nan 0.000 0.507 264 T N -3.189 111.406 114.554 0.070 0.000 3.055 264 T HA 0.250 4.599 4.350 -0.000 0.000 0.265 264 T C 1.702 176.446 174.700 0.073 0.000 1.111 264 T CA 1.122 63.263 62.100 0.067 0.000 1.118 264 T CB -0.238 68.683 68.868 0.088 0.000 0.909 264 T HN 0.393 nan 8.240 nan 0.000 0.501 265 G N 1.481 110.362 108.800 0.134 0.000 2.205 265 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.261 265 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.261 265 G C -0.010 174.853 174.900 -0.062 0.000 0.980 265 G CA 0.212 45.355 45.100 0.072 0.000 0.632 265 G HN 0.651 nan 8.290 nan 0.000 0.533 266 E N 1.203 121.434 120.200 0.051 0.000 2.026 266 E HA 0.482 4.832 4.350 -0.000 0.000 0.253 266 E C 0.364 177.095 176.600 0.217 0.000 1.056 266 E CA 0.010 56.442 56.400 0.054 0.000 0.927 266 E CB 0.052 29.776 29.700 0.039 0.000 1.172 266 E HN 0.887 nan 8.360 nan 0.000 0.445 267 H N -1.639 117.523 119.070 0.154 0.000 2.928 267 H HA 0.640 5.196 4.556 -0.000 0.000 0.285 267 H C -0.011 175.344 175.328 0.045 0.000 1.438 267 H CA -1.248 54.860 56.048 0.100 0.000 1.176 267 H CB 1.062 30.849 29.762 0.041 0.000 1.864 267 H HN 0.156 nan 8.280 nan 0.000 0.567 268 G N -1.014 107.929 108.800 0.238 0.000 4.904 268 G HA2 0.535 4.494 3.960 -0.000 0.000 0.265 268 G HA3 0.535 4.494 3.960 -0.000 0.000 0.265 268 G C -0.558 174.456 174.900 0.190 0.000 1.227 268 G CA -0.025 45.149 45.100 0.122 0.000 0.926 268 G HN 0.856 nan 8.290 nan 0.000 0.581 269 A N 1.685 124.761 122.820 0.427 0.000 3.218 269 A HA 0.655 4.974 4.320 -0.000 0.000 0.321 269 A C -0.978 176.727 177.584 0.202 0.000 1.012 269 A CA -1.181 50.980 52.037 0.207 0.000 0.948 269 A CB 0.911 19.980 19.000 0.114 0.000 1.050 269 A HN 0.185 nan 8.150 nan 0.000 0.492 270 P HA -0.181 nan 4.420 nan 0.000 0.218 270 P C 1.649 178.949 177.300 -0.000 0.000 1.149 270 P CA 0.575 63.727 63.100 0.086 0.000 0.817 270 P CB 0.255 31.977 31.700 0.037 0.000 0.785 271 L N -0.501 120.681 121.223 -0.068 0.000 2.012 271 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 271 L C 2.187 178.950 176.870 -0.178 0.000 1.073 271 L CA 1.915 56.649 54.840 -0.177 0.000 0.748 271 L CB -0.301 41.560 42.059 -0.329 0.000 0.891 271 L HN -0.159 nan 8.230 nan 0.000 0.431 272 K N -1.612 118.667 120.400 -0.201 0.000 2.361 272 K HA 0.119 4.439 4.320 -0.000 0.000 0.194 272 K C 0.561 176.746 176.600 -0.692 0.000 1.032 272 K CA 0.552 56.589 56.287 -0.417 0.000 1.048 272 K CB 0.260 32.478 32.500 -0.470 0.000 0.842 272 K HN 0.495 nan 8.250 nan 0.000 0.526 273 H N -1.009 118.051 119.070 -0.016 0.000 2.865 273 H HA 0.284 4.840 4.556 -0.000 0.000 0.247 273 H C 0.638 176.018 175.328 0.086 0.000 1.181 273 H CA -0.075 55.978 56.048 0.008 0.000 0.975 273 H CB 0.957 30.652 29.762 -0.112 0.000 1.899 273 H HN 0.075 nan 8.280 nan 0.000 0.651 274 G N 0.372 109.240 108.800 0.114 0.000 2.990 274 G HA2 0.570 4.530 3.960 -0.000 0.000 0.208 274 G HA3 0.570 4.530 3.960 -0.000 0.000 0.208 274 G C -0.678 174.262 174.900 0.067 0.000 1.334 274 G CA -0.693 44.467 45.100 0.100 0.000 1.024 274 G HN 0.144 nan 8.290 nan 0.000 0.574 275 R N -1.215 119.320 120.500 0.059 0.000 2.604 275 R HA 0.483 4.823 4.340 -0.000 0.000 0.281 275 R C -1.029 175.315 176.300 0.074 0.000 1.020 275 R CA -0.568 55.569 56.100 0.062 0.000 0.899 275 R CB 2.215 32.545 30.300 0.050 0.000 1.205 275 R HN 0.367 nan 8.270 nan 0.000 0.450 276 V N 3.160 123.136 119.914 0.103 0.000 2.673 276 V HA 0.409 4.529 4.120 -0.000 0.000 0.303 276 V C 0.920 177.066 176.094 0.088 0.000 1.046 276 V CA 0.947 63.330 62.300 0.138 0.000 1.126 276 V CB 0.986 32.927 31.823 0.197 0.000 0.934 276 V HN 0.959 nan 8.190 nan 0.000 0.487 277 G N 3.925 112.778 108.800 0.087 0.000 2.788 277 G HA2 0.733 4.693 3.960 -0.000 0.000 0.293 277 G HA3 0.733 4.693 3.960 -0.000 0.000 0.293 277 G C -1.489 173.427 174.900 0.026 0.000 1.392 277 G CA -0.802 44.326 45.100 0.047 0.000 0.810 277 G HN 0.548 nan 8.290 nan 0.000 0.508 278 I N 0.872 121.433 120.570 -0.014 0.000 2.411 278 I HA 0.510 4.680 4.170 -0.000 0.000 0.284 278 I C -1.294 174.876 176.117 0.088 0.000 1.012 278 I CA -0.635 60.602 61.300 -0.106 0.000 1.119 278 I CB 1.725 39.511 38.000 -0.357 0.000 1.261 278 I HN 0.572 nan 8.210 nan 0.000 0.448 279 Y N 6.939 127.246 120.300 0.012 0.000 2.604 279 Y HA 0.317 4.867 4.550 -0.000 0.000 0.331 279 Y C -0.282 175.759 175.900 0.235 0.000 1.158 279 Y CA -1.495 56.660 58.100 0.091 0.000 1.056 279 Y CB 0.980 39.467 38.460 0.045 0.000 1.330 279 Y HN 0.461 nan 8.280 nan 0.000 0.457 280 F N 3.997 123.249 119.950 -1.163 0.000 3.091 280 F HA -0.120 4.407 4.527 -0.000 0.000 0.288 280 F C 1.043 176.733 175.800 -0.182 0.000 0.907 280 F CA 2.198 59.748 58.000 -0.749 0.000 1.028 280 F CB -0.960 37.595 39.000 -0.742 0.000 1.022 280 F HN 1.613 nan 8.300 nan 0.000 0.665 281 G N 0.846 109.589 108.800 -0.096 0.000 2.148 281 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.254 281 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.254 281 G C 0.231 175.215 174.900 0.140 0.000 0.981 281 G CA 0.665 45.770 45.100 0.008 0.000 0.670 281 G HN 1.485 nan 8.290 nan 0.000 0.528 282 M N -2.308 117.381 119.600 0.148 0.000 2.569 282 M HA 0.738 5.218 4.480 -0.000 0.000 0.279 282 M C -0.755 175.620 176.300 0.126 0.000 1.253 282 M CA -1.214 54.216 55.300 0.217 0.000 0.867 282 M CB 1.804 34.505 32.600 0.168 0.000 1.727 282 M HN -0.016 nan 8.290 nan 0.000 0.467 283 K N 1.694 122.202 120.400 0.179 0.000 2.253 283 K HA 0.815 5.135 4.320 -0.000 0.000 0.277 283 K C -1.476 175.318 176.600 0.324 0.000 1.053 283 K CA -0.087 56.285 56.287 0.142 0.000 0.892 283 K CB 1.013 33.636 32.500 0.205 0.000 1.102 283 K HN 0.865 nan 8.250 nan 0.000 0.469 284 A N 4.896 127.886 122.820 0.283 0.000 2.601 284 A HA 0.511 4.831 4.320 -0.000 0.000 0.291 284 A C -2.965 174.730 177.584 0.185 0.000 1.075 284 A CA -1.401 50.807 52.037 0.284 0.000 0.671 284 A CB 1.242 20.364 19.000 0.204 0.000 1.277 284 A HN 0.530 nan 8.150 nan 0.000 0.417 285 P HA 0.391 nan 4.420 nan 0.000 0.268 285 P C -0.746 176.583 177.300 0.049 0.000 1.204 285 P CA 0.432 63.566 63.100 0.056 0.000 0.768 285 P CB 0.274 31.956 31.700 -0.030 0.000 0.842 286 M N 2.564 122.191 119.600 0.044 0.000 2.572 286 M HA 0.426 4.906 4.480 -0.000 0.000 0.299 286 M C -0.176 176.124 176.300 -0.000 0.000 1.205 286 M CA -0.986 54.323 55.300 0.014 0.000 0.876 286 M CB 1.737 34.347 32.600 0.017 0.000 1.728 286 M HN 0.194 nan 8.290 nan 0.000 0.458 287 M N 3.128 122.704 119.600 -0.040 0.000 2.156 287 M HA 0.279 4.759 4.480 -0.000 0.000 0.345 287 M C -0.248 176.007 176.300 -0.076 0.000 1.398 287 M CA 0.253 55.523 55.300 -0.050 0.000 1.148 287 M CB -0.640 31.905 32.600 -0.092 0.000 1.663 287 M HN 0.588 nan 8.290 nan 0.000 0.464 288 Q N 1.268 121.038 119.800 -0.049 0.000 2.482 288 Q HA 0.642 4.982 4.340 -0.000 0.000 0.286 288 Q C -0.540 175.437 176.000 -0.039 0.000 1.007 288 Q CA -1.064 54.703 55.803 -0.060 0.000 0.801 288 Q CB 1.139 29.846 28.738 -0.051 0.000 1.455 288 Q HN 0.610 nan 8.270 nan 0.000 0.398 289 T N -1.809 112.719 114.554 -0.045 0.000 2.766 289 T HA 0.432 4.781 4.350 -0.000 0.000 0.295 289 T C 1.244 175.934 174.700 -0.016 0.000 1.024 289 T CA 0.017 62.100 62.100 -0.030 0.000 1.018 289 T CB 0.865 69.712 68.868 -0.034 0.000 1.002 289 T HN 0.798 nan 8.240 nan 0.000 0.532 290 A N 0.347 123.162 122.820 -0.008 0.000 2.019 290 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 290 A C 1.891 179.473 177.584 -0.003 0.000 1.164 290 A CA 1.547 53.584 52.037 -0.000 0.000 0.644 290 A CB -0.871 18.131 19.000 0.003 0.000 0.805 290 A HN 0.859 nan 8.150 nan 0.000 0.449 291 D N -1.748 118.647 120.400 -0.009 0.000 2.349 291 D HA 0.270 4.910 4.640 -0.000 0.000 0.215 291 D C 1.317 177.609 176.300 -0.012 0.000 1.016 291 D CA 1.197 55.192 54.000 -0.009 0.000 0.870 291 D CB 0.200 40.993 40.800 -0.013 0.000 0.917 291 D HN 0.579 nan 8.370 nan 0.000 0.524 292 G N 0.412 109.201 108.800 -0.018 0.000 2.134 292 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.209 292 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.209 292 G C 0.042 174.914 174.900 -0.046 0.000 0.993 292 G CA -0.445 44.640 45.100 -0.024 0.000 0.669 292 G HN 0.139 nan 8.290 nan 0.000 0.519 293 Q N 0.464 120.231 119.800 -0.056 0.000 2.261 293 Q HA 0.470 4.810 4.340 -0.000 0.000 0.252 293 Q C 0.891 176.816 176.000 -0.124 0.000 0.915 293 Q CA -0.424 55.329 55.803 -0.084 0.000 0.915 293 Q CB 1.419 30.116 28.738 -0.068 0.000 1.204 293 Q HN 0.378 nan 8.270 nan 0.000 0.421 294 I N 1.760 122.210 120.570 -0.200 0.000 2.575 294 I HA 0.131 4.301 4.170 -0.000 0.000 0.285 294 I C 0.841 176.830 176.117 -0.214 0.000 1.085 294 I CA 0.272 61.408 61.300 -0.274 0.000 1.403 294 I CB 0.175 37.845 38.000 -0.551 0.000 1.409 294 I HN 0.494 nan 8.210 nan 0.000 0.557 295 E N 3.785 123.875 120.200 -0.183 0.000 2.299 295 E HA 0.424 4.774 4.350 -0.000 0.000 0.260 295 E C -0.785 175.727 176.600 -0.146 0.000 0.944 295 E CA -0.841 55.475 56.400 -0.141 0.000 0.815 295 E CB 1.726 31.360 29.700 -0.110 0.000 1.252 295 E HN 0.477 nan 8.360 nan 0.000 0.418 296 E N 0.324 120.459 120.200 -0.108 0.000 2.349 296 E HA 0.257 4.607 4.350 -0.000 0.000 0.262 296 E C -0.794 175.757 176.600 -0.083 0.000 1.088 296 E CA -0.256 56.089 56.400 -0.092 0.000 0.899 296 E CB 1.194 30.864 29.700 -0.048 0.000 1.044 296 E HN 0.145 nan 8.360 nan 0.000 0.420 297 S N 0.895 116.549 115.700 -0.076 0.000 2.554 297 S HA 0.217 4.686 4.470 -0.000 0.000 0.278 297 S C -1.193 173.393 174.600 -0.023 0.000 1.242 297 S CA -0.492 57.670 58.200 -0.063 0.000 1.051 297 S CB 0.345 63.508 63.200 -0.062 0.000 0.986 297 S HN 0.386 nan 8.310 nan 0.000 0.502 298 Y N 2.090 122.335 120.300 -0.091 0.000 2.377 298 Y HA 0.657 5.207 4.550 -0.000 0.000 0.339 298 Y C -0.178 175.676 175.900 -0.077 0.000 1.011 298 Y CA -0.357 57.695 58.100 -0.080 0.000 1.093 298 Y CB 1.297 39.704 38.460 -0.088 0.000 1.201 298 Y HN 0.587 nan 8.280 nan 0.000 0.455 299 S N 5.880 120.631 115.700 -1.582 0.000 2.547 299 S HA 0.288 4.758 4.470 -0.000 0.000 0.270 299 S C 0.274 174.266 174.600 -1.013 0.000 1.150 299 S CA -0.719 56.761 58.200 -1.199 0.000 0.850 299 S CB 0.925 63.838 63.200 -0.478 0.000 1.118 299 S HN 0.983 nan 8.310 nan 0.000 0.461 300 I N 2.535 122.808 120.570 -0.494 0.000 2.423 300 I HA -0.011 4.159 4.170 -0.000 0.000 0.254 300 I C 0.838 176.903 176.117 -0.088 0.000 1.151 300 I CA 1.201 62.420 61.300 -0.134 0.000 1.421 300 I CB -0.043 37.954 38.000 -0.005 0.000 1.079 300 I HN 0.552 nan 8.210 nan 0.000 0.431 301 S N 0.372 116.023 115.700 -0.082 0.000 2.411 301 S HA 0.454 4.924 4.470 -0.000 0.000 0.294 301 S C 1.067 175.614 174.600 -0.089 0.000 1.115 301 S CA -0.005 58.175 58.200 -0.033 0.000 1.071 301 S CB 1.396 64.618 63.200 0.035 0.000 0.967 301 S HN 0.390 nan 8.310 nan 0.000 0.488 302 A N 4.405 127.197 122.820 -0.046 0.000 2.070 302 A HA 0.095 4.414 4.320 -0.000 0.000 0.220 302 A C 1.951 179.518 177.584 -0.028 0.000 1.159 302 A CA 1.481 53.495 52.037 -0.038 0.000 0.656 302 A CB -0.826 18.172 19.000 -0.004 0.000 0.800 302 A HN 0.938 nan 8.150 nan 0.000 0.453 303 G N -1.004 107.786 108.800 -0.017 0.000 2.813 303 G HA2 0.204 4.164 3.960 -0.000 0.000 0.209 303 G HA3 0.204 4.164 3.960 -0.000 0.000 0.209 303 G C 0.883 175.770 174.900 -0.021 0.000 1.150 303 G CA 0.165 45.264 45.100 -0.002 0.000 0.785 303 G HN 0.433 nan 8.290 nan 0.000 0.535 304 L N 1.763 122.943 121.223 -0.072 0.000 2.978 304 L HA 0.200 4.540 4.340 -0.000 0.000 0.239 304 L C 0.959 177.785 176.870 -0.073 0.000 1.293 304 L CA -0.220 54.559 54.840 -0.101 0.000 1.085 304 L CB 0.414 42.337 42.059 -0.228 0.000 1.432 304 L HN 0.163 nan 8.230 nan 0.000 0.512 305 D N -0.787 119.598 120.400 -0.024 0.000 2.350 305 D HA -0.121 4.519 4.640 -0.000 0.000 0.213 305 D C 0.661 176.984 176.300 0.038 0.000 1.031 305 D CA -0.345 53.647 54.000 -0.013 0.000 0.861 305 D CB -0.004 40.789 40.800 -0.011 0.000 0.926 305 D HN 0.090 nan 8.370 nan 0.000 0.520 306 F N 3.307 123.215 119.950 -0.070 0.000 2.571 306 F HA 0.166 4.693 4.527 -0.000 0.000 0.384 306 F C -1.522 174.255 175.800 -0.037 0.000 1.058 306 F CA -2.181 55.781 58.000 -0.063 0.000 1.200 306 F CB 0.967 39.930 39.000 -0.063 0.000 1.077 306 F HN -0.175 nan 8.300 nan 0.000 0.558 307 P HA 0.031 nan 4.420 nan 0.000 0.255 307 P C -0.185 176.936 177.300 -0.298 0.000 1.357 307 P CA 0.468 63.373 63.100 -0.325 0.000 0.839 307 P CB 0.491 32.017 31.700 -0.291 0.000 1.356 308 S N -1.526 113.937 115.700 -0.396 0.000 3.144 308 S HA 0.682 5.152 4.470 -0.000 0.000 0.325 308 S C -1.506 173.188 174.600 0.156 0.000 1.161 308 S CA -0.559 57.573 58.200 -0.115 0.000 0.920 308 S CB 1.340 64.491 63.200 -0.081 0.000 1.340 308 S HN -0.118 nan 8.310 nan 0.000 0.681 309 V N 0.339 120.418 119.914 0.275 0.000 3.167 309 V HA 0.682 4.802 4.120 -0.000 0.000 0.293 309 V C 0.121 176.341 176.094 0.210 0.000 1.379 309 V CA 0.062 62.500 62.300 0.230 0.000 1.019 309 V CB 1.319 33.150 31.823 0.013 0.000 1.115 309 V HN 1.234 nan 8.190 nan 0.000 0.442 310 G N 4.842 113.741 108.800 0.165 0.000 2.484 310 G HA2 0.334 4.294 3.960 -0.000 0.000 0.235 310 G HA3 0.334 4.294 3.960 -0.000 0.000 0.235 310 G C -1.317 173.598 174.900 0.026 0.000 1.282 310 G CA -0.051 45.113 45.100 0.107 0.000 0.857 310 G HN 0.680 nan 8.290 nan 0.000 0.571 311 P HA -0.155 nan 4.420 nan 0.000 0.219 311 P C 1.422 178.644 177.300 -0.130 0.000 1.150 311 P CA 1.039 64.169 63.100 0.049 0.000 0.814 311 P CB 0.251 32.125 31.700 0.290 0.000 0.787 312 Q N -0.923 118.530 119.800 -0.578 0.000 2.124 312 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 312 Q C 2.306 178.128 176.000 -0.297 0.000 0.977 312 Q CA 1.227 56.558 55.803 -0.788 0.000 0.850 312 Q CB -0.303 27.693 28.738 -1.236 0.000 0.901 312 Q HN 0.355 nan 8.270 nan 0.000 0.429 313 H N -0.579 118.399 119.070 -0.153 0.000 2.357 313 H HA -0.057 4.499 4.556 -0.000 0.000 0.301 313 H C 1.983 177.129 175.328 -0.304 0.000 1.082 313 H CA 1.374 57.355 56.048 -0.113 0.000 1.342 313 H CB -0.203 29.433 29.762 -0.210 0.000 1.389 313 H HN 0.433 nan 8.280 nan 0.000 0.511 314 A N 0.892 123.522 122.820 -0.318 0.000 1.940 314 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 314 A C 2.313 179.642 177.584 -0.426 0.000 1.176 314 A CA 1.652 53.286 52.037 -0.672 0.000 0.631 314 A CB -0.970 17.238 19.000 -1.318 0.000 0.814 314 A HN 0.471 nan 8.150 nan 0.000 0.446 315 Y N 0.410 120.611 120.300 -0.164 0.000 2.163 315 Y HA -0.105 4.445 4.550 -0.000 0.000 0.288 315 Y C 1.941 177.943 175.900 0.171 0.000 1.136 315 Y CA 1.693 59.940 58.100 0.244 0.000 1.147 315 Y CB -0.447 38.248 38.460 0.392 0.000 0.987 315 Y HN 0.196 nan 8.280 nan 0.000 0.509 316 L N 0.396 121.613 121.223 -0.011 0.000 2.127 316 L HA -0.256 4.084 4.340 -0.000 0.000 0.211 316 L C 2.287 179.169 176.870 0.020 0.000 1.089 316 L CA 1.783 56.595 54.840 -0.046 0.000 0.757 316 L CB -0.707 41.444 42.059 0.154 0.000 0.899 316 L HN 0.316 nan 8.230 nan 0.000 0.434 317 N N -0.106 118.667 118.700 0.122 0.000 2.106 317 N HA -0.204 4.536 4.740 -0.000 0.000 0.188 317 N C 2.068 177.599 175.510 0.035 0.000 1.029 317 N CA 1.664 54.802 53.050 0.147 0.000 0.848 317 N CB -0.091 38.432 38.487 0.059 0.000 1.007 317 N HN 0.319 nan 8.380 nan 0.000 0.423 318 S N 0.574 116.285 115.700 0.018 0.000 2.383 318 S HA -0.185 4.285 4.470 -0.000 0.000 0.229 318 S C 1.991 176.587 174.600 -0.006 0.000 1.030 318 S CA 1.379 59.619 58.200 0.067 0.000 1.002 318 S CB -1.011 62.338 63.200 0.248 0.000 0.829 318 S HN 0.592 nan 8.310 nan 0.000 0.467 319 I N -2.388 118.108 120.570 -0.123 0.000 3.684 319 I HA 0.496 4.666 4.170 -0.000 0.000 0.304 319 I C 1.542 177.616 176.117 -0.070 0.000 1.278 319 I CA 0.306 61.533 61.300 -0.122 0.000 1.272 319 I CB -0.712 37.142 38.000 -0.243 0.000 1.029 319 I HN 0.431 nan 8.210 nan 0.000 0.458 320 G N 2.421 111.193 108.800 -0.047 0.000 2.148 320 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.254 320 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.254 320 G C 0.981 175.852 174.900 -0.048 0.000 0.981 320 G CA 0.624 45.706 45.100 -0.030 0.000 0.670 320 G HN 0.516 nan 8.290 nan 0.000 0.528 321 R N 0.720 121.182 120.500 -0.064 0.000 2.093 321 R HA 0.553 4.893 4.340 -0.000 0.000 0.224 321 R C 1.399 177.630 176.300 -0.115 0.000 1.101 321 R CA 2.181 58.236 56.100 -0.073 0.000 0.979 321 R CB -0.263 30.000 30.300 -0.061 0.000 0.877 321 R HN 1.125 nan 8.270 nan 0.000 0.441 322 A N -0.061 122.706 122.820 -0.089 0.000 2.356 322 A HA 0.572 4.891 4.320 -0.000 0.000 0.323 322 A C -1.448 176.021 177.584 -0.192 0.000 1.119 322 A CA -0.860 51.046 52.037 -0.220 0.000 0.790 322 A CB 1.113 20.005 19.000 -0.179 0.000 1.273 322 A HN 0.280 nan 8.150 nan 0.000 0.452 323 D N 0.147 120.318 120.400 -0.382 0.000 2.350 323 D HA 0.529 5.169 4.640 -0.000 0.000 0.245 323 D C -1.574 174.403 176.300 -0.539 0.000 1.036 323 D CA 0.417 54.257 54.000 -0.266 0.000 0.848 323 D CB 1.532 42.226 40.800 -0.177 0.000 1.307 323 D HN 0.417 nan 8.370 nan 0.000 0.469 324 Y N 0.046 120.312 120.300 -0.057 0.000 2.376 324 Y HA 0.426 4.976 4.550 -0.000 0.000 0.340 324 Y C 0.441 176.286 175.900 -0.092 0.000 0.965 324 Y CA -0.884 57.176 58.100 -0.066 0.000 1.078 324 Y CB 1.887 40.315 38.460 -0.053 0.000 1.193 324 Y HN 0.131 nan 8.280 nan 0.000 0.452 325 V N -0.829 119.068 119.914 -0.028 0.000 3.158 325 V HA 0.962 5.082 4.120 -0.000 0.000 0.311 325 V C -0.539 175.555 176.094 -0.001 0.000 1.181 325 V CA -1.041 61.220 62.300 -0.065 0.000 1.054 325 V CB 1.741 33.392 31.823 -0.287 0.000 1.085 325 V HN 0.739 nan 8.190 nan 0.000 0.446 326 S N 0.765 116.488 115.700 0.038 0.000 2.599 326 S HA 0.881 5.351 4.470 -0.000 0.000 0.287 326 S C -1.155 173.508 174.600 0.104 0.000 1.105 326 S CA -0.751 57.493 58.200 0.074 0.000 0.899 326 S CB 2.010 65.251 63.200 0.069 0.000 1.100 326 S HN 0.876 nan 8.310 nan 0.000 0.482 327 I N 2.488 123.151 120.570 0.156 0.000 2.569 327 I HA 0.370 4.539 4.170 -0.000 0.000 0.290 327 I C 0.657 176.866 176.117 0.153 0.000 1.088 327 I CA -0.157 61.235 61.300 0.153 0.000 1.047 327 I CB 2.095 40.193 38.000 0.163 0.000 1.237 327 I HN 1.081 nan 8.210 nan 0.000 0.421 328 T N 0.770 115.371 114.554 0.078 0.000 2.788 328 T HA 0.194 4.544 4.350 -0.000 0.000 0.287 328 T C 0.903 175.617 174.700 0.024 0.000 1.007 328 T CA -0.390 61.758 62.100 0.081 0.000 1.005 328 T CB 1.178 70.091 68.868 0.075 0.000 1.012 328 T HN 0.448 nan 8.240 nan 0.000 0.530 329 D N 0.541 120.980 120.400 0.065 0.000 2.116 329 D HA -0.106 4.534 4.640 -0.000 0.000 0.193 329 D C 1.714 178.007 176.300 -0.011 0.000 0.998 329 D CA 1.407 55.424 54.000 0.029 0.000 0.836 329 D CB -0.352 40.502 40.800 0.091 0.000 0.951 329 D HN 0.610 nan 8.370 nan 0.000 0.449 330 D N 0.420 120.839 120.400 0.030 0.000 2.144 330 D HA -0.096 4.543 4.640 -0.000 0.000 0.200 330 D C 1.971 178.264 176.300 -0.011 0.000 0.978 330 D CA 0.659 54.669 54.000 0.017 0.000 0.833 330 D CB -0.195 40.627 40.800 0.036 0.000 0.961 330 D HN 0.393 nan 8.370 nan 0.000 0.470 331 E N 0.569 120.756 120.200 -0.022 0.000 2.077 331 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 331 E C 2.094 178.647 176.600 -0.079 0.000 0.989 331 E CA 0.992 57.373 56.400 -0.033 0.000 0.800 331 E CB -0.032 29.659 29.700 -0.015 0.000 0.746 331 E HN 0.187 nan 8.360 nan 0.000 0.452 332 A N 1.120 123.823 122.820 -0.195 0.000 1.902 332 A HA -0.155 4.164 4.320 -0.000 0.000 0.217 332 A C 2.189 179.726 177.584 -0.078 0.000 1.181 332 A CA 1.031 52.898 52.037 -0.284 0.000 0.623 332 A CB -0.622 17.938 19.000 -0.733 0.000 0.818 332 A HN 0.126 nan 8.150 nan 0.000 0.443 333 L N -0.587 120.599 121.223 -0.062 0.000 2.046 333 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 333 L C 2.758 179.674 176.870 0.078 0.000 1.077 333 L CA 1.668 56.503 54.840 -0.008 0.000 0.747 333 L CB -0.437 41.599 42.059 -0.039 0.000 0.896 333 L HN 0.505 nan 8.230 nan 0.000 0.432 334 E N 0.687 120.914 120.200 0.044 0.000 2.077 334 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 334 E C 2.138 178.787 176.600 0.083 0.000 0.989 334 E CA 1.453 57.889 56.400 0.060 0.000 0.800 334 E CB 0.087 29.806 29.700 0.031 0.000 0.746 334 E HN 0.442 nan 8.360 nan 0.000 0.452 335 A N 0.670 123.531 122.820 0.068 0.000 1.902 335 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 335 A C 2.096 179.748 177.584 0.113 0.000 1.181 335 A CA 1.329 53.407 52.037 0.069 0.000 0.623 335 A CB -0.982 18.043 19.000 0.042 0.000 0.818 335 A HN 0.433 nan 8.150 nan 0.000 0.443 336 F N 0.864 120.812 119.950 -0.003 0.000 2.069 336 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 336 F C 2.171 177.982 175.800 0.017 0.000 1.113 336 F CA 2.324 60.331 58.000 0.011 0.000 1.214 336 F CB -0.217 38.788 39.000 0.009 0.000 0.978 336 F HN 0.132 nan 8.300 nan 0.000 0.474 337 K N -0.615 119.974 120.400 0.315 0.000 2.057 337 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 337 K C 2.007 178.643 176.600 0.060 0.000 1.049 337 K CA 1.966 58.361 56.287 0.179 0.000 0.931 337 K CB -0.637 31.960 32.500 0.162 0.000 0.714 337 K HN 0.250 nan 8.250 nan 0.000 0.440 338 T N 1.725 116.333 114.554 0.089 0.000 2.746 338 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 338 T C 1.712 176.478 174.700 0.109 0.000 1.039 338 T CA 0.990 63.178 62.100 0.146 0.000 1.142 338 T CB -0.145 68.793 68.868 0.116 0.000 0.866 338 T HN 0.062 nan 8.240 nan 0.000 0.444 339 L N 0.538 121.762 121.223 0.002 0.000 2.109 339 L HA 0.014 4.354 4.340 -0.000 0.000 0.207 339 L C 2.521 179.333 176.870 -0.097 0.000 1.086 339 L CA 1.400 56.215 54.840 -0.042 0.000 0.760 339 L CB -0.734 41.274 42.059 -0.086 0.000 0.910 339 L HN 0.309 nan 8.230 nan 0.000 0.437 340 C N -0.705 118.486 119.300 -0.182 0.000 2.413 340 C HA -0.159 4.301 4.460 -0.000 0.000 0.276 340 C C 2.908 177.816 174.990 -0.137 0.000 1.236 340 C CA 1.150 60.055 59.018 -0.188 0.000 1.735 340 C CB -0.949 26.660 27.740 -0.217 0.000 2.031 340 C HN 0.578 nan 8.230 nan 0.000 0.474 341 R N 0.079 120.485 120.500 -0.157 0.000 2.090 341 R HA -0.032 4.308 4.340 -0.000 0.000 0.228 341 R C 1.987 178.043 176.300 -0.406 0.000 1.110 341 R CA 1.638 57.565 56.100 -0.288 0.000 0.973 341 R CB -0.662 29.409 30.300 -0.382 0.000 0.869 341 R HN 0.648 nan 8.270 nan 0.000 0.440 342 H N -0.897 118.148 119.070 -0.042 0.000 2.654 342 H HA 0.248 4.804 4.556 -0.000 0.000 0.264 342 H C 0.461 175.763 175.328 -0.044 0.000 0.954 342 H CA 0.480 56.505 56.048 -0.038 0.000 1.199 342 H CB 0.954 30.694 29.762 -0.037 0.000 1.446 342 H HN 0.229 nan 8.280 nan 0.000 0.516 343 E N -0.407 119.809 120.200 0.026 0.000 2.606 343 E HA 0.139 4.489 4.350 -0.000 0.000 0.224 343 E C 1.088 177.670 176.600 -0.030 0.000 0.930 343 E CA 0.398 56.797 56.400 -0.001 0.000 1.125 343 E CB 1.303 30.999 29.700 -0.006 0.000 1.123 343 E HN 0.430 nan 8.360 nan 0.000 0.522 344 G N 2.378 111.146 108.800 -0.052 0.000 2.221 344 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.265 344 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.265 344 G C 0.167 175.031 174.900 -0.060 0.000 1.041 344 G CA 0.549 45.614 45.100 -0.057 0.000 0.807 344 G HN 0.241 nan 8.290 nan 0.000 0.502 345 I N 0.350 120.872 120.570 -0.080 0.000 2.418 345 I HA 0.425 4.595 4.170 -0.000 0.000 0.287 345 I C 0.408 176.431 176.117 -0.158 0.000 1.008 345 I CA -1.075 60.174 61.300 -0.084 0.000 1.104 345 I CB 1.734 39.700 38.000 -0.057 0.000 1.264 345 I HN -0.056 nan 8.210 nan 0.000 0.438 346 I N 8.425 128.897 120.570 -0.162 0.000 2.291 346 I HA 0.284 4.453 4.170 -0.000 0.000 0.290 346 I C -2.193 173.802 176.117 -0.202 0.000 1.050 346 I CA -1.695 59.429 61.300 -0.292 0.000 1.245 346 I CB 0.697 38.599 38.000 -0.164 0.000 1.405 346 I HN 0.234 nan 8.210 nan 0.000 0.478 347 P HA 0.270 nan 4.420 nan 0.000 0.286 347 P C -0.435 176.955 177.300 0.149 0.000 1.261 347 P CA -0.432 62.646 63.100 -0.037 0.000 0.821 347 P CB 1.371 33.053 31.700 -0.030 0.000 1.013 348 A N 2.815 125.733 122.820 0.162 0.000 2.520 348 A HA 0.050 4.370 4.320 -0.000 0.000 0.235 348 A C 1.682 179.425 177.584 0.265 0.000 1.065 348 A CA -0.108 52.056 52.037 0.211 0.000 0.764 348 A CB -0.686 18.402 19.000 0.147 0.000 1.002 348 A HN 0.644 nan 8.150 nan 0.000 0.502 349 L N 0.683 122.053 121.223 0.245 0.000 2.131 349 L HA -0.200 4.139 4.340 -0.000 0.000 0.210 349 L C 2.333 179.366 176.870 0.272 0.000 1.092 349 L CA 1.617 56.588 54.840 0.217 0.000 0.759 349 L CB -0.475 41.641 42.059 0.096 0.000 0.903 349 L HN 0.858 nan 8.230 nan 0.000 0.435 350 E N -0.039 120.275 120.200 0.190 0.000 2.023 350 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 350 E C 2.288 179.006 176.600 0.197 0.000 1.003 350 E CA 1.800 58.285 56.400 0.143 0.000 0.809 350 E CB -0.291 29.449 29.700 0.067 0.000 0.755 350 E HN 0.292 nan 8.360 nan 0.000 0.449 351 S N 0.398 116.190 115.700 0.153 0.000 2.399 351 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 351 S C 2.042 176.730 174.600 0.147 0.000 1.022 351 S CA 1.018 59.292 58.200 0.123 0.000 0.983 351 S CB -0.270 62.989 63.200 0.098 0.000 0.803 351 S HN 0.117 nan 8.310 nan 0.000 0.480 352 S N 0.917 116.727 115.700 0.182 0.000 2.419 352 S HA -0.135 4.334 4.470 -0.000 0.000 0.235 352 S C 1.545 176.193 174.600 0.080 0.000 1.019 352 S CA 1.165 59.447 58.200 0.137 0.000 0.982 352 S CB -0.342 62.965 63.200 0.178 0.000 0.789 352 S HN 0.606 nan 8.310 nan 0.000 0.490 353 H N 1.381 120.492 119.070 0.068 0.000 2.353 353 H HA 0.103 4.658 4.556 -0.000 0.000 0.300 353 H C 2.349 177.722 175.328 0.075 0.000 1.090 353 H CA 1.402 57.486 56.048 0.060 0.000 1.327 353 H CB -0.465 29.318 29.762 0.035 0.000 1.383 353 H HN 0.410 nan 8.280 nan 0.000 0.508 354 A N 0.567 123.497 122.820 0.184 0.000 1.902 354 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 354 A C 2.270 179.928 177.584 0.124 0.000 1.181 354 A CA 1.487 53.607 52.037 0.138 0.000 0.623 354 A CB -0.773 18.282 19.000 0.092 0.000 0.818 354 A HN 0.343 nan 8.150 nan 0.000 0.443 355 L N -0.125 121.154 121.223 0.093 0.000 2.046 355 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 355 L C 2.652 179.551 176.870 0.048 0.000 1.077 355 L CA 2.203 57.079 54.840 0.061 0.000 0.747 355 L CB -0.836 41.251 42.059 0.048 0.000 0.896 355 L HN 0.348 nan 8.230 nan 0.000 0.432 356 A N -1.375 121.476 122.820 0.053 0.000 1.908 356 A HA -0.322 3.998 4.320 -0.000 0.000 0.218 356 A C 2.291 179.895 177.584 0.035 0.000 1.181 356 A CA 1.917 53.971 52.037 0.029 0.000 0.627 356 A CB -1.073 17.929 19.000 0.003 0.000 0.818 356 A HN 0.725 nan 8.150 nan 0.000 0.445 357 H N -0.160 118.922 119.070 0.020 0.000 2.353 357 H HA 0.059 4.615 4.556 -0.000 0.000 0.300 357 H C 2.198 177.530 175.328 0.007 0.000 1.090 357 H CA 1.834 57.893 56.048 0.018 0.000 1.327 357 H CB -0.256 29.523 29.762 0.030 0.000 1.383 357 H HN 0.394 nan 8.280 nan 0.000 0.508 358 A N 0.594 123.391 122.820 -0.037 0.000 1.908 358 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 358 A C 2.511 180.028 177.584 -0.113 0.000 1.181 358 A CA 1.591 53.584 52.037 -0.074 0.000 0.627 358 A CB -0.907 18.094 19.000 0.002 0.000 0.818 358 A HN 0.486 nan 8.150 nan 0.000 0.445 359 L N -0.751 120.422 121.223 -0.083 0.000 2.083 359 L HA -0.208 4.131 4.340 -0.000 0.000 0.209 359 L C 2.651 179.456 176.870 -0.109 0.000 1.083 359 L CA 1.966 56.760 54.840 -0.078 0.000 0.752 359 L CB -0.427 41.603 42.059 -0.048 0.000 0.899 359 L HN 0.487 nan 8.230 nan 0.000 0.433 360 K N 0.364 120.669 120.400 -0.158 0.000 2.057 360 K HA -0.163 4.156 4.320 -0.000 0.000 0.206 360 K C 2.206 178.687 176.600 -0.198 0.000 1.050 360 K CA 1.233 57.419 56.287 -0.169 0.000 0.935 360 K CB -0.028 32.356 32.500 -0.193 0.000 0.715 360 K HN 0.164 nan 8.250 nan 0.000 0.439 361 M N 0.518 119.945 119.600 -0.288 0.000 2.106 361 M HA -0.233 4.247 4.480 -0.000 0.000 0.259 361 M C 2.448 178.680 176.300 -0.112 0.000 1.068 361 M CA 1.911 57.091 55.300 -0.200 0.000 1.100 361 M CB -0.274 32.214 32.600 -0.186 0.000 1.351 361 M HN 0.335 nan 8.290 nan 0.000 0.404 362 M N 0.084 119.623 119.600 -0.103 0.000 2.077 362 M HA -0.199 4.280 4.480 -0.000 0.000 0.261 362 M C 2.155 178.416 176.300 -0.065 0.000 1.070 362 M CA 1.868 57.124 55.300 -0.073 0.000 1.125 362 M CB -0.116 32.442 32.600 -0.070 0.000 1.339 362 M HN 0.062 nan 8.290 nan 0.000 0.409 363 R N 0.017 120.476 120.500 -0.069 0.000 2.115 363 R HA -0.095 4.245 4.340 -0.000 0.000 0.230 363 R C 1.996 178.267 176.300 -0.047 0.000 1.111 363 R CA 1.687 57.754 56.100 -0.056 0.000 0.976 363 R CB -0.297 29.971 30.300 -0.053 0.000 0.870 363 R HN 0.572 nan 8.270 nan 0.000 0.445 364 E N 0.369 120.537 120.200 -0.053 0.000 2.204 364 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 364 E C 0.203 176.783 176.600 -0.033 0.000 0.989 364 E CA 0.823 57.200 56.400 -0.040 0.000 0.824 364 E CB 0.274 29.949 29.700 -0.042 0.000 0.756 364 E HN 0.346 nan 8.360 nan 0.000 0.477 365 Q N -0.162 119.616 119.800 -0.037 0.000 3.484 365 Q HA 0.125 4.465 4.340 -0.000 0.000 0.255 365 Q C -2.201 173.780 176.000 -0.032 0.000 0.909 365 Q CA -1.188 54.597 55.803 -0.030 0.000 0.774 365 Q CB 1.509 30.230 28.738 -0.027 0.000 1.431 365 Q HN 0.069 nan 8.270 nan 0.000 0.423 366 P HA -0.123 nan 4.420 nan 0.000 0.226 366 P C 0.310 177.594 177.300 -0.028 0.000 1.153 366 P CA 1.007 64.087 63.100 -0.033 0.000 0.777 366 P CB 0.549 32.230 31.700 -0.033 0.000 0.794 367 E N -0.151 120.036 120.200 -0.023 0.000 2.465 367 E HA 0.078 4.428 4.350 -0.000 0.000 0.195 367 E C 0.557 177.146 176.600 -0.017 0.000 1.028 367 E CA -0.185 56.203 56.400 -0.019 0.000 0.899 367 E CB 0.210 29.901 29.700 -0.016 0.000 1.032 367 E HN 0.340 nan 8.360 nan 0.000 0.468 368 K N 2.115 122.503 120.400 -0.020 0.000 2.312 368 K HA 0.051 4.371 4.320 -0.000 0.000 0.287 368 K C -0.064 176.526 176.600 -0.017 0.000 1.062 368 K CA -0.119 56.157 56.287 -0.018 0.000 0.934 368 K CB 0.622 33.109 32.500 -0.021 0.000 1.027 368 K HN -0.123 nan 8.250 nan 0.000 0.478 369 E N 4.655 124.847 120.200 -0.013 0.000 2.217 369 E HA -0.029 4.321 4.350 -0.000 0.000 0.279 369 E C -1.089 175.506 176.600 -0.010 0.000 1.068 369 E CA -0.017 56.378 56.400 -0.010 0.000 0.882 369 E CB 0.536 30.233 29.700 -0.006 0.000 1.039 369 E HN 0.588 nan 8.360 nan 0.000 0.418 370 Q N 3.511 123.306 119.800 -0.009 0.000 2.320 370 Q HA 0.390 4.729 4.340 -0.000 0.000 0.272 370 Q C -1.641 174.362 176.000 0.004 0.000 1.023 370 Q CA -1.037 54.761 55.803 -0.008 0.000 0.855 370 Q CB 1.279 30.007 28.738 -0.017 0.000 1.367 370 Q HN 0.393 nan 8.270 nan 0.000 0.406 371 L N 3.534 124.763 121.223 0.010 0.000 2.294 371 L HA 0.545 4.885 4.340 -0.000 0.000 0.283 371 L C -1.829 175.057 176.870 0.027 0.000 1.015 371 L CA -0.381 54.484 54.840 0.041 0.000 0.831 371 L CB 1.060 43.145 42.059 0.045 0.000 1.217 371 L HN 0.729 nan 8.230 nan 0.000 0.420 372 L N 5.462 126.716 121.223 0.052 0.000 2.342 372 L HA 0.733 5.073 4.340 -0.000 0.000 0.271 372 L C -0.846 176.071 176.870 0.079 0.000 1.008 372 L CA -1.109 53.750 54.840 0.031 0.000 0.818 372 L CB 2.191 44.261 42.059 0.018 0.000 1.296 372 L HN 0.225 nan 8.230 nan 0.000 0.427 373 V N 2.819 122.754 119.914 0.034 0.000 2.487 373 V HA 0.398 4.518 4.120 -0.000 0.000 0.298 373 V C -0.135 175.994 176.094 0.059 0.000 1.028 373 V CA -0.651 61.690 62.300 0.067 0.000 0.860 373 V CB 2.324 34.161 31.823 0.023 0.000 0.991 373 V HN 0.419 nan 8.190 nan 0.000 0.427 374 V N 3.836 123.796 119.914 0.076 0.000 2.427 374 V HA 0.357 4.477 4.120 -0.000 0.000 0.286 374 V C 0.211 176.346 176.094 0.068 0.000 1.034 374 V CA -0.657 61.685 62.300 0.069 0.000 0.893 374 V CB 1.836 33.696 31.823 0.062 0.000 0.982 374 V HN 0.900 nan 8.190 nan 0.000 0.452 375 N N 3.997 122.730 118.700 0.055 0.000 2.402 375 N HA 0.163 4.903 4.740 -0.000 0.000 0.252 375 N C -0.622 174.905 175.510 0.029 0.000 1.118 375 N CA -0.252 52.820 53.050 0.037 0.000 0.945 375 N CB 0.721 39.207 38.487 -0.002 0.000 1.147 375 N HN 0.560 nan 8.380 nan 0.000 0.495 376 L N 3.792 125.041 121.223 0.044 0.000 2.387 376 L HA 0.170 4.510 4.340 -0.000 0.000 0.267 376 L C 1.417 178.319 176.870 0.054 0.000 1.197 376 L CA 0.130 54.999 54.840 0.048 0.000 1.070 376 L CB -0.408 41.680 42.059 0.047 0.000 1.349 376 L HN 0.685 nan 8.230 nan 0.000 0.422 377 S N 1.108 116.833 115.700 0.041 0.000 2.419 377 S HA 0.148 4.618 4.470 -0.000 0.000 0.233 377 S C 0.891 175.590 174.600 0.166 0.000 1.016 377 S CA 0.460 58.699 58.200 0.065 0.000 0.974 377 S CB -0.263 62.906 63.200 -0.051 0.000 0.786 377 S HN 0.654 nan 8.310 nan 0.000 0.492 378 G N 0.628 109.499 108.800 0.119 0.000 2.608 378 G HA2 0.563 4.522 3.960 -0.000 0.000 0.291 378 G HA3 0.563 4.522 3.960 -0.000 0.000 0.291 378 G C -1.360 173.590 174.900 0.083 0.000 1.425 378 G CA -1.314 43.850 45.100 0.108 0.000 0.787 378 G HN 0.500 nan 8.290 nan 0.000 0.484 379 R N -1.145 119.396 120.500 0.067 0.000 2.528 379 R HA 0.656 4.996 4.340 -0.000 0.000 0.271 379 R C 0.705 177.062 176.300 0.094 0.000 1.056 379 R CA -0.063 56.073 56.100 0.059 0.000 1.117 379 R CB 1.460 31.783 30.300 0.038 0.000 1.085 379 R HN 0.677 nan 8.270 nan 0.000 0.530 380 G N 0.275 109.144 108.800 0.116 0.000 3.393 380 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.255 380 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.255 380 G C 0.291 175.328 174.900 0.229 0.000 1.097 380 G CA -0.301 44.938 45.100 0.232 0.000 0.780 380 G HN 0.732 nan 8.290 nan 0.000 0.540 381 D N 2.062 122.543 120.400 0.136 0.000 2.158 381 D HA -0.181 4.458 4.640 -0.000 0.000 0.197 381 D C 2.400 178.778 176.300 0.129 0.000 0.995 381 D CA 1.301 55.375 54.000 0.123 0.000 0.846 381 D CB 0.096 40.941 40.800 0.075 0.000 0.941 381 D HN 0.600 nan 8.370 nan 0.000 0.456 382 K N 0.599 121.065 120.400 0.111 0.000 2.280 382 K HA -0.126 4.194 4.320 -0.000 0.000 0.202 382 K C 0.795 177.461 176.600 0.110 0.000 1.047 382 K CA 1.199 57.542 56.287 0.093 0.000 0.942 382 K CB 0.148 32.691 32.500 0.071 0.000 0.739 382 K HN -0.012 nan 8.250 nan 0.000 0.457 383 D N 0.355 120.840 120.400 0.142 0.000 2.369 383 D HA 0.075 4.715 4.640 -0.000 0.000 0.211 383 D C 1.461 177.809 176.300 0.080 0.000 1.077 383 D CA 0.041 54.098 54.000 0.094 0.000 0.842 383 D CB 0.214 41.052 40.800 0.063 0.000 0.947 383 D HN 0.131 nan 8.370 nan 0.000 0.509 384 I N 0.569 121.243 120.570 0.173 0.000 2.286 384 I HA -0.210 3.959 4.170 -0.000 0.000 0.248 384 I C 2.028 178.240 176.117 0.159 0.000 1.115 384 I CA 0.860 62.269 61.300 0.181 0.000 1.392 384 I CB -0.455 37.662 38.000 0.196 0.000 1.065 384 I HN -0.034 nan 8.210 nan 0.000 0.418 385 F N 0.969 120.942 119.950 0.039 0.000 2.146 385 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 385 F C 2.586 178.416 175.800 0.051 0.000 1.096 385 F CA 1.919 59.941 58.000 0.037 0.000 1.275 385 F CB -0.494 38.513 39.000 0.013 0.000 1.008 385 F HN -0.023 nan 8.300 nan 0.000 0.480 386 T N -0.043 114.637 114.554 0.211 0.000 2.684 386 T HA -0.182 4.167 4.350 -0.000 0.000 0.267 386 T C 2.124 176.796 174.700 -0.046 0.000 1.036 386 T CA 1.723 63.876 62.100 0.087 0.000 1.148 386 T CB -0.654 68.245 68.868 0.052 0.000 0.863 386 T HN 0.105 nan 8.240 nan 0.000 0.436 387 V N 1.258 121.102 119.914 -0.117 0.000 2.307 387 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 387 V C 2.397 178.431 176.094 -0.101 0.000 1.045 387 V CA 1.738 63.920 62.300 -0.196 0.000 1.024 387 V CB -0.765 30.807 31.823 -0.417 0.000 0.651 387 V HN 0.624 nan 8.190 nan 0.000 0.449 388 H N 0.473 119.455 119.070 -0.146 0.000 2.319 388 H HA -0.218 4.337 4.556 -0.000 0.000 0.297 388 H C 2.118 177.328 175.328 -0.197 0.000 1.097 388 H CA 2.328 58.281 56.048 -0.158 0.000 1.285 388 H CB -0.146 29.498 29.762 -0.197 0.000 1.368 388 H HN 0.397 nan 8.280 nan 0.000 0.495 389 D N 0.378 120.681 120.400 -0.162 0.000 2.144 389 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 389 D C 2.566 178.778 176.300 -0.147 0.000 0.984 389 D CA 0.959 54.851 54.000 -0.181 0.000 0.834 389 D CB -0.275 40.416 40.800 -0.182 0.000 0.955 389 D HN 0.461 nan 8.370 nan 0.000 0.465 390 I N 0.521 121.022 120.570 -0.115 0.000 2.202 390 I HA -0.163 4.006 4.170 -0.000 0.000 0.242 390 I C 1.365 177.419 176.117 -0.105 0.000 1.091 390 I CA 0.357 61.608 61.300 -0.082 0.000 1.368 390 I CB -0.117 37.848 38.000 -0.059 0.000 1.058 390 I HN -0.064 nan 8.210 nan 0.000 0.410 391 L N 0.000 121.138 121.223 -0.141 0.000 2.949 391 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 391 L CA 0.000 54.756 54.840 -0.140 0.000 0.813 391 L CB 0.000 41.973 42.059 -0.144 0.000 0.961 391 L HN 0.000 nan 8.230 nan 0.000 0.502