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 2b07_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGDSSVQDQW KELSHED 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.676 176.600 0.127 0.000 1.382 2 E CA 0.000 56.448 56.400 0.080 0.000 0.976 2 E CB 0.000 29.739 29.700 0.066 0.000 0.812 3 M N 0.446 120.127 119.600 0.135 0.000 2.156 3 M HA 0.173 4.654 4.480 0.001 0.000 0.264 3 M C 1.926 178.419 176.300 0.321 0.000 1.067 3 M CA 2.188 57.623 55.300 0.225 0.000 1.131 3 M CB -0.278 32.381 32.600 0.098 0.000 1.368 3 M HN 0.146 nan 8.290 nan 0.000 0.416 4 E N 0.832 121.153 120.200 0.202 0.000 2.152 4 E HA -0.123 4.228 4.350 0.001 0.000 0.192 4 E C 1.926 178.659 176.600 0.222 0.000 0.983 4 E CA 0.873 57.392 56.400 0.199 0.000 0.818 4 E CB 0.171 29.929 29.700 0.097 0.000 0.758 4 E HN 0.556 nan 8.360 nan 0.000 0.467 5 K N 0.550 121.047 120.400 0.162 0.000 1.984 5 K HA -0.180 4.141 4.320 0.001 0.000 0.209 5 K C 2.188 178.861 176.600 0.122 0.000 1.046 5 K CA 1.301 57.661 56.287 0.122 0.000 0.934 5 K CB -0.187 32.362 32.500 0.082 0.000 0.717 5 K HN 0.139 nan 8.250 nan 0.000 0.438 6 E N 0.241 120.525 120.200 0.140 0.000 2.086 6 E HA -0.249 4.101 4.350 0.001 0.000 0.200 6 E C 1.938 178.556 176.600 0.030 0.000 1.012 6 E CA 1.427 57.880 56.400 0.088 0.000 0.812 6 E CB -0.171 29.633 29.700 0.172 0.000 0.743 6 E HN 0.222 nan 8.360 nan 0.000 0.453 7 F N 1.696 121.680 119.950 0.057 0.000 2.095 7 F HA -0.208 4.319 4.527 0.001 0.000 0.298 7 F C 2.122 177.945 175.800 0.038 0.000 1.104 7 F CA 1.958 59.996 58.000 0.064 0.000 1.232 7 F CB -0.038 39.106 39.000 0.241 0.000 0.987 7 F HN 0.031 nan 8.300 nan 0.000 0.475 8 E N -0.486 119.842 120.200 0.212 0.000 2.110 8 E HA -0.301 4.050 4.350 0.001 0.000 0.193 8 E C 2.129 178.689 176.600 -0.068 0.000 0.988 8 E CA 1.268 57.723 56.400 0.091 0.000 0.804 8 E CB -0.329 29.455 29.700 0.141 0.000 0.745 8 E HN 0.612 nan 8.360 nan 0.000 0.458 9 Q N 0.674 120.417 119.800 -0.094 0.000 2.297 9 Q HA -0.113 4.227 4.340 0.001 0.000 0.204 9 Q C 1.896 177.736 176.000 -0.266 0.000 0.962 9 Q CA 0.840 56.558 55.803 -0.141 0.000 0.879 9 Q CB 0.149 28.824 28.738 -0.105 0.000 0.947 9 Q HN 0.313 nan 8.270 nan 0.000 0.462 10 I N 0.227 120.528 120.570 -0.450 0.000 2.494 10 I HA -0.120 4.051 4.170 0.001 0.000 0.250 10 I C 1.541 177.276 176.117 -0.636 0.000 1.112 10 I CA 0.540 61.388 61.300 -0.753 0.000 1.438 10 I CB -0.156 36.939 38.000 -1.508 0.000 1.111 10 I HN 0.128 nan 8.210 nan 0.000 0.431 11 D N 1.381 121.507 120.400 -0.456 0.000 2.097 11 D HA -0.206 4.434 4.640 0.001 0.000 0.195 11 D C 2.090 178.316 176.300 -0.124 0.000 0.989 11 D CA 1.261 55.150 54.000 -0.185 0.000 0.827 11 D CB -0.043 40.651 40.800 -0.176 0.000 0.966 11 D HN 0.139 nan 8.370 nan 0.000 0.456 12 K N 0.297 120.620 120.400 -0.128 0.000 2.001 12 K HA -0.155 4.165 4.320 0.001 0.000 0.214 12 K C 1.917 178.463 176.600 -0.090 0.000 1.050 12 K CA 1.966 58.204 56.287 -0.082 0.000 0.934 12 K CB -0.176 32.282 32.500 -0.070 0.000 0.718 12 K HN 0.163 nan 8.250 nan 0.000 0.443 13 S N -0.541 115.080 115.700 -0.133 0.000 2.561 13 S HA 0.061 4.532 4.470 0.001 0.000 0.225 13 S C 1.073 175.603 174.600 -0.116 0.000 0.977 13 S CA 0.502 58.630 58.200 -0.120 0.000 0.926 13 S CB -0.240 62.873 63.200 -0.144 0.000 0.769 13 S HN 0.577 nan 8.310 nan 0.000 0.533 14 G N 1.799 110.524 108.800 -0.125 0.000 2.393 14 G HA2 -0.261 3.700 3.960 0.001 0.000 0.299 14 G HA3 -0.261 3.700 3.960 0.001 0.000 0.299 14 G C 0.319 175.168 174.900 -0.085 0.000 0.990 14 G CA 0.486 45.544 45.100 -0.070 0.000 1.118 14 G HN 1.416 nan 8.290 nan 0.000 0.513 15 S N -2.238 113.334 115.700 -0.213 0.000 2.651 15 S HA 0.243 4.714 4.470 0.001 0.000 0.246 15 S C 1.280 175.766 174.600 -0.190 0.000 1.039 15 S CA 0.203 58.294 58.200 -0.182 0.000 1.013 15 S CB -0.166 62.910 63.200 -0.206 0.000 0.861 15 S HN 0.510 nan 8.310 nan 0.000 0.485 16 W N 1.730 122.982 121.300 -0.081 0.000 2.338 16 W HA -0.044 4.616 4.660 0.001 0.000 0.304 16 W C 2.702 179.240 176.519 0.030 0.000 1.212 16 W CA 1.133 58.441 57.345 -0.061 0.000 1.264 16 W CB -0.334 29.067 29.460 -0.097 0.000 1.142 16 W HN 0.550 nan 8.180 nan 0.000 0.512 17 A N 0.432 123.402 122.820 0.249 0.000 1.883 17 A HA -0.166 4.155 4.320 0.001 0.000 0.217 17 A C 2.037 179.729 177.584 0.181 0.000 1.186 17 A CA 2.611 54.778 52.037 0.217 0.000 0.624 17 A CB -1.352 17.731 19.000 0.138 0.000 0.822 17 A HN 0.228 nan 8.150 nan 0.000 0.444 18 A N -0.258 122.614 122.820 0.087 0.000 1.898 18 A HA -0.019 4.301 4.320 0.001 0.000 0.216 18 A C 2.040 179.646 177.584 0.037 0.000 1.181 18 A CA 1.521 53.578 52.037 0.034 0.000 0.620 18 A CB -0.482 18.506 19.000 -0.018 0.000 0.819 18 A HN 0.398 nan 8.150 nan 0.000 0.442 19 I N -1.325 119.265 120.570 0.033 0.000 2.163 19 I HA -0.244 3.926 4.170 0.001 0.000 0.243 19 I C 2.427 178.646 176.117 0.171 0.000 1.085 19 I CA 1.764 63.094 61.300 0.050 0.000 1.347 19 I CB -1.475 36.489 38.000 -0.059 0.000 1.044 19 I HN 0.576 nan 8.210 nan 0.000 0.408 20 Y N 2.093 122.479 120.300 0.143 0.000 2.181 20 Y HA -0.251 4.299 4.550 0.001 0.000 0.288 20 Y C 2.683 178.652 175.900 0.116 0.000 1.146 20 Y CA 1.664 59.859 58.100 0.160 0.000 1.164 20 Y CB -0.304 38.261 38.460 0.175 0.000 0.982 20 Y HN 0.191 nan 8.280 nan 0.000 0.515 21 Q N 0.433 120.213 119.800 -0.033 0.000 2.124 21 Q HA -0.176 4.165 4.340 0.001 0.000 0.202 21 Q C 1.808 177.762 176.000 -0.077 0.000 0.977 21 Q CA 1.639 57.372 55.803 -0.117 0.000 0.850 21 Q CB -0.552 28.182 28.738 -0.007 0.000 0.901 21 Q HN 0.579 nan 8.270 nan 0.000 0.429 22 D N 0.524 120.910 120.400 -0.023 0.000 2.116 22 D HA -0.166 4.475 4.640 0.001 0.000 0.193 22 D C 2.032 178.351 176.300 0.032 0.000 0.998 22 D CA 0.999 55.007 54.000 0.014 0.000 0.836 22 D CB -0.302 40.508 40.800 0.017 0.000 0.951 22 D HN 0.268 nan 8.370 nan 0.000 0.449 23 I N 0.566 121.130 120.570 -0.010 0.000 2.226 23 I HA -0.228 3.942 4.170 0.001 0.000 0.245 23 I C 2.594 178.671 176.117 -0.066 0.000 1.100 23 I CA 0.949 62.242 61.300 -0.012 0.000 1.374 23 I CB -0.111 37.908 38.000 0.031 0.000 1.057 23 I HN -0.083 nan 8.210 nan 0.000 0.413 24 R N -0.451 119.938 120.500 -0.185 0.000 2.091 24 R HA -0.236 4.105 4.340 0.001 0.000 0.238 24 R C 2.425 178.702 176.300 -0.039 0.000 1.136 24 R CA 1.676 57.683 56.100 -0.155 0.000 0.959 24 R CB -0.749 29.406 30.300 -0.241 0.000 0.856 24 R HN 0.544 nan 8.270 nan 0.000 0.437 25 H N 0.964 119.980 119.070 -0.090 0.000 2.321 25 H HA -0.097 4.459 4.556 0.001 0.000 0.300 25 H C 1.273 176.571 175.328 -0.051 0.000 1.087 25 H CA 1.624 57.636 56.048 -0.060 0.000 1.319 25 H CB 0.263 29.995 29.762 -0.050 0.000 1.379 25 H HN 0.293 nan 8.280 nan 0.000 0.501 26 E N 0.491 120.656 120.200 -0.059 0.000 2.427 26 E HA 0.103 4.454 4.350 0.001 0.000 0.196 26 E C 0.690 177.228 176.600 -0.105 0.000 1.028 26 E CA 0.054 56.395 56.400 -0.097 0.000 0.864 26 E CB 0.215 29.917 29.700 0.003 0.000 0.813 26 E HN 0.374 nan 8.360 nan 0.000 0.514 27 A N 1.301 124.073 122.820 -0.079 0.000 2.425 27 A HA 0.174 4.495 4.320 0.001 0.000 0.242 27 A C 0.415 177.941 177.584 -0.097 0.000 1.077 27 A CA -0.323 51.691 52.037 -0.038 0.000 0.781 27 A CB 0.468 19.473 19.000 0.008 0.000 1.020 27 A HN 0.044 nan 8.150 nan 0.000 0.494 28 S N 0.422 116.070 115.700 -0.088 0.000 2.573 28 S HA 0.289 4.760 4.470 0.001 0.000 0.277 28 S C -0.226 174.157 174.600 -0.363 0.000 1.346 28 S CA 0.060 58.075 58.200 -0.308 0.000 1.034 28 S CB 0.505 63.549 63.200 -0.259 0.000 0.879 28 S HN 0.733 nan 8.310 nan 0.000 0.528 29 D N 0.392 120.366 120.400 -0.711 0.000 2.620 29 D HA 0.544 5.184 4.640 0.001 0.000 0.252 29 D C -1.511 174.270 176.300 -0.865 0.000 1.207 29 D CA -0.368 53.320 54.000 -0.519 0.000 0.884 29 D CB 0.380 41.015 40.800 -0.275 0.000 1.262 29 D HN 0.208 nan 8.370 nan 0.000 0.552 30 F N 2.859 122.487 119.950 -0.536 0.000 2.593 30 F HA 0.570 5.098 4.527 0.001 0.000 0.320 30 F C -1.736 174.020 175.800 -0.072 0.000 1.060 30 F CA -1.952 55.770 58.000 -0.464 0.000 0.940 30 F CB 1.528 40.047 39.000 -0.802 0.000 1.268 30 F HN 0.106 nan 8.300 nan 0.000 0.475 31 P HA 0.128 nan 4.420 nan 0.000 0.271 31 P C -0.743 176.739 177.300 0.303 0.000 1.216 31 P CA -0.185 63.045 63.100 0.216 0.000 0.776 31 P CB 0.729 32.516 31.700 0.145 0.000 0.881 32 C N 3.525 122.974 119.300 0.249 0.000 2.808 32 C HA 0.294 4.755 4.460 0.001 0.000 0.261 32 C C 1.996 177.052 174.990 0.110 0.000 1.574 32 C CA -0.404 58.740 59.018 0.210 0.000 1.611 32 C CB -1.318 26.539 27.740 0.195 0.000 2.726 32 C HN 0.653 nan 8.230 nan 0.000 0.528 33 R N 0.413 120.969 120.500 0.094 0.000 2.075 33 R HA -0.078 4.263 4.340 0.001 0.000 0.232 33 R C 1.976 178.273 176.300 -0.005 0.000 1.126 33 R CA 1.330 57.455 56.100 0.043 0.000 0.963 33 R CB -0.196 30.132 30.300 0.046 0.000 0.858 33 R HN 0.472 nan 8.270 nan 0.000 0.435 34 V N 1.188 121.104 119.914 0.005 0.000 2.343 34 V HA -0.232 3.889 4.120 0.001 0.000 0.247 34 V C 2.470 178.392 176.094 -0.287 0.000 1.051 34 V CA 1.935 64.197 62.300 -0.064 0.000 1.036 34 V CB -0.789 31.062 31.823 0.048 0.000 0.654 34 V HN 0.408 nan 8.190 nan 0.000 0.451 35 A N -0.630 122.049 122.820 -0.236 0.000 1.978 35 A HA -0.207 4.114 4.320 0.001 0.000 0.220 35 A C 2.174 179.575 177.584 -0.306 0.000 1.170 35 A CA 1.632 53.410 52.037 -0.431 0.000 0.636 35 A CB -0.326 18.692 19.000 0.030 0.000 0.810 35 A HN 0.409 nan 8.150 nan 0.000 0.448 36 K N -0.439 119.873 120.400 -0.146 0.000 2.426 36 K HA 0.248 4.569 4.320 0.001 0.000 0.193 36 K C 0.213 176.756 176.600 -0.095 0.000 1.028 36 K CA -0.123 56.113 56.287 -0.086 0.000 1.047 36 K CB -0.281 32.206 32.500 -0.022 0.000 0.821 36 K HN 0.481 nan 8.250 nan 0.000 0.513 37 L N 2.211 123.353 121.223 -0.135 0.000 2.543 37 L HA -0.046 4.294 4.340 0.001 0.000 0.285 37 L C -1.190 175.622 176.870 -0.097 0.000 1.236 37 L CA -0.900 53.877 54.840 -0.105 0.000 0.871 37 L CB 0.052 42.042 42.059 -0.115 0.000 1.121 37 L HN -0.120 nan 8.230 nan 0.000 0.501 38 P HA -0.196 nan 4.420 nan 0.000 0.216 38 P C 1.100 178.375 177.300 -0.042 0.000 1.150 38 P CA 1.323 64.398 63.100 -0.041 0.000 0.837 38 P CB 0.080 31.765 31.700 -0.024 0.000 0.786 39 K N -1.525 118.848 120.400 -0.045 0.000 2.439 39 K HA -0.009 4.312 4.320 0.001 0.000 0.197 39 K C 1.001 177.579 176.600 -0.036 0.000 1.041 39 K CA 1.135 57.405 56.287 -0.029 0.000 0.970 39 K CB -0.442 32.046 32.500 -0.020 0.000 0.773 39 K HN 0.049 nan 8.250 nan 0.000 0.479 40 N N 1.130 119.775 118.700 -0.092 0.000 2.205 40 N HA 0.012 4.753 4.740 0.001 0.000 0.201 40 N C 0.831 176.298 175.510 -0.072 0.000 1.128 40 N CA 0.127 53.104 53.050 -0.122 0.000 0.867 40 N CB 0.568 38.794 38.487 -0.434 0.000 0.996 40 N HN 0.291 nan 8.380 nan 0.000 0.503 41 K N 1.920 122.289 120.400 -0.050 0.000 2.044 41 K HA -0.167 4.153 4.320 0.001 0.000 0.210 41 K C 1.178 177.783 176.600 0.007 0.000 1.049 41 K CA 1.747 58.021 56.287 -0.022 0.000 0.927 41 K CB 0.069 32.560 32.500 -0.015 0.000 0.713 41 K HN 0.180 nan 8.250 nan 0.000 0.443 42 N N 0.346 119.058 118.700 0.020 0.000 2.521 42 N HA -0.100 4.640 4.740 0.001 0.000 0.188 42 N C 0.713 176.260 175.510 0.061 0.000 1.146 42 N CA 0.664 53.732 53.050 0.030 0.000 0.893 42 N CB -0.043 38.462 38.487 0.029 0.000 0.975 42 N HN 0.221 nan 8.380 nan 0.000 0.451 43 R N -0.724 119.837 120.500 0.102 0.000 2.334 43 R HA 0.221 4.562 4.340 0.001 0.000 0.216 43 R C -0.456 175.949 176.300 0.175 0.000 0.905 43 R CA -0.106 56.101 56.100 0.178 0.000 1.064 43 R CB 0.089 30.576 30.300 0.313 0.000 1.046 43 R HN 0.182 nan 8.270 nan 0.000 0.508 44 N N 0.780 119.548 118.700 0.112 0.000 2.342 44 N HA 0.122 4.863 4.740 0.001 0.000 0.293 44 N C 0.115 175.614 175.510 -0.019 0.000 1.026 44 N CA -0.227 52.874 53.050 0.085 0.000 0.857 44 N CB 2.195 40.743 38.487 0.101 0.000 1.256 44 N HN 0.005 nan 8.380 nan 0.000 0.484 45 R N 1.762 122.209 120.500 -0.089 0.000 2.093 45 R HA 0.042 4.383 4.340 0.001 0.000 0.224 45 R C -0.401 175.579 176.300 -0.534 0.000 1.101 45 R CA 1.205 57.104 56.100 -0.335 0.000 0.979 45 R CB 0.251 30.291 30.300 -0.433 0.000 0.877 45 R HN 0.488 nan 8.270 nan 0.000 0.441 46 Y N -0.402 119.917 120.300 0.032 0.000 2.361 46 Y HA 0.311 4.863 4.550 0.002 0.000 0.337 46 Y C 0.720 176.641 175.900 0.035 0.000 0.965 46 Y CA -1.080 57.041 58.100 0.035 0.000 1.091 46 Y CB 1.556 40.037 38.460 0.036 0.000 1.182 46 Y HN -0.159 nan 8.280 nan 0.000 0.450 47 R N 0.825 121.429 120.500 0.173 0.000 2.117 47 R HA -0.180 4.161 4.340 0.001 0.000 0.243 47 R C -0.016 176.349 176.300 0.108 0.000 1.143 47 R CA 2.247 58.413 56.100 0.109 0.000 0.968 47 R CB 0.133 30.485 30.300 0.086 0.000 0.863 47 R HN 0.741 nan 8.270 nan 0.000 0.444 48 D N -0.466 120.011 120.400 0.129 0.000 2.349 48 D HA 0.083 4.724 4.640 0.001 0.000 0.214 48 D C -0.522 175.825 176.300 0.079 0.000 1.063 48 D CA 0.269 54.324 54.000 0.091 0.000 0.847 48 D CB 0.892 41.736 40.800 0.075 0.000 0.933 48 D HN -0.026 nan 8.370 nan 0.000 0.513 49 V N 1.052 121.031 119.914 0.109 0.000 2.325 49 V HA 0.362 4.483 4.120 0.001 0.000 0.280 49 V C -0.120 176.016 176.094 0.070 0.000 1.016 49 V CA -0.435 61.907 62.300 0.071 0.000 0.818 49 V CB 1.488 33.360 31.823 0.081 0.000 1.019 49 V HN -0.136 nan 8.190 nan 0.000 0.434 50 S N 6.225 121.935 115.700 0.016 0.000 2.570 50 S HA 0.683 5.154 4.470 0.001 0.000 0.286 50 S C -2.861 171.695 174.600 -0.073 0.000 1.099 50 S CA -1.160 57.061 58.200 0.035 0.000 0.913 50 S CB 2.750 65.992 63.200 0.069 0.000 1.085 50 S HN 0.566 nan 8.310 nan 0.000 0.480 51 P HA 0.327 nan 4.420 nan 0.000 0.281 51 P C -0.838 176.457 177.300 -0.008 0.000 1.252 51 P CA -0.463 62.579 63.100 -0.096 0.000 0.778 51 P CB 0.127 31.817 31.700 -0.016 0.000 0.895 52 F N 1.741 121.724 119.950 0.055 0.000 2.595 52 F HA -0.044 4.484 4.527 0.001 0.000 0.359 52 F C 1.899 177.693 175.800 -0.010 0.000 1.147 52 F CA 0.511 58.540 58.000 0.049 0.000 1.341 52 F CB -0.522 38.483 39.000 0.008 0.000 1.104 52 F HN 0.338 nan 8.300 nan 0.000 0.603 53 D N 0.557 121.117 120.400 0.267 0.000 2.144 53 D HA -0.221 4.419 4.640 0.001 0.000 0.199 53 D C 2.001 178.361 176.300 0.100 0.000 0.984 53 D CA 2.175 56.272 54.000 0.161 0.000 0.834 53 D CB -0.466 40.425 40.800 0.151 0.000 0.955 53 D HN 0.816 nan 8.370 nan 0.000 0.465 54 H N -0.041 119.067 119.070 0.063 0.000 2.457 54 H HA 0.061 4.618 4.556 0.001 0.000 0.294 54 H C 1.445 176.799 175.328 0.044 0.000 1.064 54 H CA 1.663 57.699 56.048 -0.019 0.000 1.330 54 H CB -0.119 29.521 29.762 -0.203 0.000 1.395 54 H HN 0.051 nan 8.280 nan 0.000 0.541 55 S N 0.215 115.656 115.700 -0.431 0.000 2.629 55 S HA 0.149 4.620 4.470 0.001 0.000 0.236 55 S C 0.649 175.218 174.600 -0.052 0.000 1.010 55 S CA -0.840 57.245 58.200 -0.191 0.000 0.981 55 S CB -0.062 63.014 63.200 -0.206 0.000 0.919 55 S HN 0.611 nan 8.310 nan 0.000 0.514 56 R N 1.283 121.763 120.500 -0.033 0.000 2.543 56 R HA 0.379 4.720 4.340 0.001 0.000 0.277 56 R C -0.286 175.998 176.300 -0.027 0.000 1.074 56 R CA -0.632 55.456 56.100 -0.020 0.000 1.076 56 R CB 0.195 30.510 30.300 0.026 0.000 0.993 56 R HN 0.108 nan 8.270 nan 0.000 0.459 57 I N 2.953 123.481 120.570 -0.070 0.000 2.471 57 I HA 0.083 4.253 4.170 0.001 0.000 0.286 57 I C 0.403 176.473 176.117 -0.078 0.000 1.079 57 I CA -0.053 61.202 61.300 -0.076 0.000 1.398 57 I CB 0.699 38.625 38.000 -0.123 0.000 1.403 57 I HN 0.644 nan 8.210 nan 0.000 0.530 58 K N 6.906 127.298 120.400 -0.014 0.000 2.183 58 K HA 0.511 4.832 4.320 0.001 0.000 0.274 58 K C -0.534 176.083 176.600 0.028 0.000 1.009 58 K CA -0.752 55.546 56.287 0.018 0.000 0.888 58 K CB 1.667 34.212 32.500 0.075 0.000 1.078 58 K HN 0.411 nan 8.250 nan 0.000 0.459 59 L N 3.421 124.632 121.223 -0.019 0.000 2.416 59 L HA 0.087 4.428 4.340 0.001 0.000 0.272 59 L C 0.593 177.539 176.870 0.126 0.000 1.161 59 L CA -0.163 54.660 54.840 -0.028 0.000 0.845 59 L CB 0.052 42.064 42.059 -0.078 0.000 1.119 59 L HN 0.576 nan 8.230 nan 0.000 0.464 60 H N 3.191 122.267 119.070 0.010 0.000 2.970 60 H HA 0.120 4.676 4.556 0.001 0.000 0.226 60 H C -0.340 175.003 175.328 0.025 0.000 1.909 60 H CA -0.486 55.576 56.048 0.023 0.000 1.388 60 H CB -0.074 29.713 29.762 0.043 0.000 1.773 60 H HN 0.527 nan 8.280 nan 0.000 0.559 61 Q N -0.319 119.555 119.800 0.123 0.000 2.462 61 Q HA 0.294 4.635 4.340 0.001 0.000 0.285 61 Q C -0.345 175.686 176.000 0.050 0.000 1.035 61 Q CA -0.960 54.888 55.803 0.075 0.000 0.799 61 Q CB 1.622 30.394 28.738 0.057 0.000 1.452 61 Q HN 0.269 nan 8.270 nan 0.000 0.404 62 E N 0.461 120.686 120.200 0.041 0.000 2.340 62 E HA -0.087 4.264 4.350 0.001 0.000 0.194 62 E C 0.320 176.936 176.600 0.027 0.000 0.996 62 E CA 0.691 57.110 56.400 0.031 0.000 0.869 62 E CB 0.302 30.018 29.700 0.027 0.000 0.835 62 E HN 0.732 nan 8.360 nan 0.000 0.493 63 D N 1.301 121.718 120.400 0.029 0.000 2.106 63 D HA -0.141 4.500 4.640 0.001 0.000 0.194 63 D C 0.359 176.671 176.300 0.021 0.000 0.988 63 D CA 1.157 55.174 54.000 0.027 0.000 0.845 63 D CB 0.221 41.042 40.800 0.035 0.000 0.990 63 D HN -0.069 nan 8.370 nan 0.000 0.448 64 N N -0.788 117.918 118.700 0.010 0.000 2.519 64 N HA 0.101 4.842 4.740 0.001 0.000 0.291 64 N C -1.498 174.001 175.510 -0.018 0.000 1.107 64 N CA -0.439 52.614 53.050 0.005 0.000 0.904 64 N CB 1.622 40.111 38.487 0.003 0.000 1.500 64 N HN 0.082 nan 8.380 nan 0.000 0.510 65 D N 1.865 122.277 120.400 0.021 0.000 2.325 65 D HA -0.012 4.629 4.640 0.001 0.000 0.225 65 D C -0.180 176.123 176.300 0.004 0.000 1.096 65 D CA -0.024 53.983 54.000 0.011 0.000 0.844 65 D CB -0.511 40.317 40.800 0.046 0.000 0.925 65 D HN 0.422 nan 8.370 nan 0.000 0.513 66 Y N 0.853 121.089 120.300 -0.106 0.000 2.313 66 Y HA 0.489 5.040 4.550 0.001 0.000 0.332 66 Y C -0.750 175.077 175.900 -0.121 0.000 1.071 66 Y CA -1.014 57.033 58.100 -0.088 0.000 1.169 66 Y CB 0.633 39.059 38.460 -0.057 0.000 1.192 66 Y HN -0.005 nan 8.280 nan 0.000 0.487 67 I N 6.054 126.020 120.570 -1.008 0.000 2.722 67 I HA 0.288 4.459 4.170 0.001 0.000 0.295 67 I C -1.133 174.370 176.117 -1.023 0.000 1.161 67 I CA -0.920 59.883 61.300 -0.829 0.000 1.032 67 I CB 1.665 39.444 38.000 -0.368 0.000 1.244 67 I HN 0.656 nan 8.210 nan 0.000 0.421 68 N N 6.257 124.597 118.700 -0.601 0.000 2.671 68 N HA 0.442 5.182 4.740 0.001 0.000 0.274 68 N C -1.224 174.173 175.510 -0.189 0.000 1.188 68 N CA 0.238 53.119 53.050 -0.282 0.000 1.065 68 N CB 0.116 38.589 38.487 -0.023 0.000 1.415 68 N HN 0.656 nan 8.380 nan 0.000 0.511 69 A N 1.307 124.000 122.820 -0.211 0.000 2.547 69 A HA 0.651 4.972 4.320 0.001 0.000 0.297 69 A C -1.010 176.507 177.584 -0.112 0.000 1.056 69 A CA -0.643 51.308 52.037 -0.144 0.000 0.688 69 A CB 1.213 20.109 19.000 -0.173 0.000 1.282 69 A HN 0.313 nan 8.150 nan 0.000 0.400 70 S N 0.602 116.260 115.700 -0.068 0.000 2.521 70 S HA 0.557 5.027 4.470 0.001 0.000 0.295 70 S C -0.884 173.713 174.600 -0.005 0.000 1.098 70 S CA -0.483 57.698 58.200 -0.032 0.000 0.999 70 S CB 1.506 64.697 63.200 -0.016 0.000 1.034 70 S HN 1.038 nan 8.310 nan 0.000 0.483 71 L N 4.682 125.906 121.223 0.002 0.000 2.342 71 L HA 0.404 4.744 4.340 0.001 0.000 0.285 71 L C -0.811 176.031 176.870 -0.046 0.000 1.095 71 L CA -0.132 54.699 54.840 -0.016 0.000 0.843 71 L CB -0.152 41.890 42.059 -0.029 0.000 1.201 71 L HN 0.508 nan 8.230 nan 0.000 0.445 72 I N 5.158 125.695 120.570 -0.055 0.000 2.329 72 I HA 0.155 4.326 4.170 0.001 0.000 0.295 72 I C 0.345 176.220 176.117 -0.403 0.000 1.109 72 I CA 0.039 61.208 61.300 -0.218 0.000 1.297 72 I CB -0.027 38.012 38.000 0.066 0.000 1.433 72 I HN 0.643 nan 8.210 nan 0.000 0.509 73 K N 7.468 127.299 120.400 -0.948 0.000 2.299 73 K HA 0.367 4.687 4.320 0.001 0.000 0.268 73 K C -0.533 175.773 176.600 -0.489 0.000 1.075 73 K CA -0.603 55.340 56.287 -0.573 0.000 0.936 73 K CB 0.661 32.923 32.500 -0.397 0.000 1.228 73 K HN 0.364 nan 8.250 nan 0.000 0.454 74 M N 3.873 123.343 119.600 -0.217 0.000 2.261 74 M HA 0.070 4.551 4.480 0.001 0.000 0.349 74 M C 0.939 177.220 176.300 -0.030 0.000 1.305 74 M CA 0.195 55.459 55.300 -0.060 0.000 1.240 74 M CB 0.565 33.192 32.600 0.045 0.000 1.394 74 M HN 0.713 nan 8.290 nan 0.000 0.438 75 E N 2.541 122.747 120.200 0.010 0.000 2.031 75 E HA -0.230 4.121 4.350 0.001 0.000 0.193 75 E C 1.463 178.073 176.600 0.016 0.000 0.994 75 E CA 1.711 58.121 56.400 0.018 0.000 0.800 75 E CB 0.280 30.015 29.700 0.057 0.000 0.752 75 E HN 0.774 nan 8.360 nan 0.000 0.447 76 E N -0.300 119.921 120.200 0.035 0.000 2.072 76 E HA -0.178 4.173 4.350 0.001 0.000 0.191 76 E C 1.872 178.481 176.600 0.016 0.000 0.985 76 E CA 0.969 57.386 56.400 0.028 0.000 0.801 76 E CB -0.124 29.600 29.700 0.041 0.000 0.750 76 E HN 0.301 nan 8.360 nan 0.000 0.452 77 A N 0.318 123.149 122.820 0.019 0.000 2.014 77 A HA -0.136 4.185 4.320 0.001 0.000 0.218 77 A C 0.893 178.464 177.584 -0.022 0.000 1.163 77 A CA 1.108 53.149 52.037 0.008 0.000 0.652 77 A CB -0.198 18.821 19.000 0.031 0.000 0.808 77 A HN 0.449 nan 8.150 nan 0.000 0.449 78 Q N -1.869 117.909 119.800 -0.035 0.000 2.478 78 Q HA -0.204 4.136 4.340 0.001 0.000 0.286 78 Q C -0.033 175.905 176.000 -0.104 0.000 1.299 78 Q CA 1.067 56.833 55.803 -0.061 0.000 0.826 78 Q CB -1.431 27.278 28.738 -0.047 0.000 1.199 78 Q HN 0.769 nan 8.270 nan 0.000 0.451 79 R N -0.048 120.366 120.500 -0.143 0.000 2.621 79 R HA 0.607 4.948 4.340 0.001 0.000 0.284 79 R C -1.275 174.796 176.300 -0.382 0.000 0.998 79 R CA -0.339 55.596 56.100 -0.274 0.000 0.895 79 R CB 1.868 31.980 30.300 -0.315 0.000 1.195 79 R HN 0.047 nan 8.270 nan 0.000 0.450 80 S N 2.166 117.593 115.700 -0.454 0.000 2.532 80 S HA 0.609 5.080 4.470 0.001 0.000 0.301 80 S C -1.609 172.656 174.600 -0.559 0.000 1.083 80 S CA -0.465 57.496 58.200 -0.399 0.000 1.025 80 S CB 1.027 64.095 63.200 -0.221 0.000 1.056 80 S HN 0.439 nan 8.310 nan 0.000 0.494 81 Y N 0.383 120.644 120.300 -0.065 0.000 2.512 81 Y HA 0.570 5.121 4.550 0.001 0.000 0.348 81 Y C -0.286 175.586 175.900 -0.046 0.000 0.990 81 Y CA -0.963 57.123 58.100 -0.024 0.000 1.033 81 Y CB 1.052 39.526 38.460 0.023 0.000 1.259 81 Y HN 0.425 nan 8.280 nan 0.000 0.461 82 I N 4.156 124.790 120.570 0.108 0.000 2.312 82 I HA 0.240 4.411 4.170 0.001 0.000 0.290 82 I C -1.182 174.959 176.117 0.041 0.000 1.008 82 I CA -0.558 60.758 61.300 0.027 0.000 1.226 82 I CB 0.774 38.740 38.000 -0.056 0.000 1.371 82 I HN 0.306 nan 8.210 nan 0.000 0.468 83 L N 6.202 127.444 121.223 0.031 0.000 2.289 83 L HA 0.585 4.926 4.340 0.001 0.000 0.285 83 L C 0.227 177.091 176.870 -0.010 0.000 1.049 83 L CA 0.212 55.062 54.840 0.017 0.000 0.804 83 L CB 1.620 43.686 42.059 0.011 0.000 1.195 83 L HN 0.514 nan 8.230 nan 0.000 0.428 84 T N 1.555 116.114 114.554 0.008 0.000 2.864 84 T HA 0.454 4.805 4.350 0.001 0.000 0.299 84 T C -0.993 173.715 174.700 0.013 0.000 1.166 84 T CA -0.700 61.394 62.100 -0.010 0.000 1.007 84 T CB 1.343 70.195 68.868 -0.028 0.000 1.219 84 T HN 0.662 nan 8.240 nan 0.000 0.506 85 Q N 1.230 121.020 119.800 -0.016 0.000 2.382 85 Q HA 0.552 4.893 4.340 0.001 0.000 0.229 85 Q C 0.587 176.517 176.000 -0.117 0.000 1.006 85 Q CA -0.770 55.029 55.803 -0.006 0.000 0.916 85 Q CB 0.134 28.878 28.738 0.009 0.000 1.235 85 Q HN 0.761 nan 8.270 nan 0.000 0.512 86 G N 2.182 110.923 108.800 -0.099 0.000 2.313 86 G HA2 0.242 4.202 3.960 0.001 0.000 0.250 86 G HA3 0.242 4.202 3.960 0.001 0.000 0.250 86 G C -2.256 172.449 174.900 -0.325 0.000 1.281 86 G CA -0.883 44.039 45.100 -0.296 0.000 0.917 86 G HN 0.518 nan 8.290 nan 0.000 0.501 87 P HA 0.064 nan 4.420 nan 0.000 0.267 87 P C 0.149 177.328 177.300 -0.202 0.000 1.200 87 P CA 0.024 62.888 63.100 -0.393 0.000 0.772 87 P CB 0.929 32.238 31.700 -0.650 0.000 0.855 88 L N 4.270 125.418 121.223 -0.126 0.000 2.387 88 L HA 0.312 4.653 4.340 0.001 0.000 0.266 88 L C -1.163 175.678 176.870 -0.048 0.000 1.059 88 L CA -2.113 52.682 54.840 -0.074 0.000 0.801 88 L CB 0.551 42.578 42.059 -0.053 0.000 1.223 88 L HN 0.205 nan 8.230 nan 0.000 0.456 89 P HA -0.144 nan 4.420 nan 0.000 0.220 89 P C 0.514 177.811 177.300 -0.006 0.000 1.144 89 P CA 1.139 64.236 63.100 -0.004 0.000 0.800 89 P CB -0.009 31.688 31.700 -0.005 0.000 0.772 90 N N -1.919 116.767 118.700 -0.024 0.000 2.280 90 N HA -0.001 4.740 4.740 0.001 0.000 0.192 90 N C 0.762 176.179 175.510 -0.155 0.000 1.109 90 N CA 0.933 53.958 53.050 -0.042 0.000 0.855 90 N CB -0.778 37.712 38.487 0.005 0.000 0.974 90 N HN 0.152 nan 8.380 nan 0.000 0.482 91 T N -4.108 110.360 114.554 -0.143 0.000 3.084 91 T HA 0.236 4.587 4.350 0.001 0.000 0.270 91 T C 1.516 176.094 174.700 -0.203 0.000 1.008 91 T CA -0.243 61.734 62.100 -0.205 0.000 0.900 91 T CB -0.905 67.985 68.868 0.036 0.000 1.084 91 T HN 0.094 nan 8.240 nan 0.000 0.538 92 C N 1.671 120.877 119.300 -0.157 0.000 2.429 92 C HA 0.142 4.603 4.460 0.001 0.000 0.277 92 C C 3.079 177.891 174.990 -0.296 0.000 1.262 92 C CA 1.008 59.939 59.018 -0.146 0.000 1.733 92 C CB -1.348 26.463 27.740 0.119 0.000 2.010 92 C HN 0.771 nan 8.230 nan 0.000 0.483 93 G N -0.380 108.272 108.800 -0.247 0.000 2.418 93 G HA2 -0.212 3.749 3.960 0.001 0.000 0.217 93 G HA3 -0.212 3.749 3.960 0.001 0.000 0.217 93 G C 1.097 175.948 174.900 -0.082 0.000 1.158 93 G CA 0.996 45.981 45.100 -0.192 0.000 0.771 93 G HN 0.759 nan 8.290 nan 0.000 0.545 94 H N -1.224 117.822 119.070 -0.040 0.000 2.353 94 H HA -0.013 4.544 4.556 0.000 0.000 0.300 94 H C 2.209 177.458 175.328 -0.131 0.000 1.090 94 H CA 0.976 56.985 56.048 -0.065 0.000 1.327 94 H CB -0.169 29.556 29.762 -0.062 0.000 1.383 94 H HN 0.366 nan 8.280 nan 0.000 0.508 95 F N 0.541 120.345 119.950 -0.244 0.000 2.095 95 F HA -0.261 4.266 4.527 0.001 0.000 0.298 95 F C 1.591 177.098 175.800 -0.489 0.000 1.104 95 F CA 1.502 59.215 58.000 -0.479 0.000 1.232 95 F CB -0.382 38.155 39.000 -0.772 0.000 0.987 95 F HN 0.115 nan 8.300 nan 0.000 0.475 96 W N 0.709 121.940 121.300 -0.116 0.000 2.436 96 W HA -0.046 4.614 4.660 0.000 0.000 0.284 96 W C 2.551 179.022 176.519 -0.081 0.000 1.225 96 W CA 0.984 58.250 57.345 -0.132 0.000 1.271 96 W CB -0.520 28.820 29.460 -0.199 0.000 1.114 96 W HN 0.107 nan 8.180 nan 0.000 0.559 97 E N 0.873 121.138 120.200 0.107 0.000 2.085 97 E HA -0.323 4.027 4.350 0.001 0.000 0.194 97 E C 2.126 178.736 176.600 0.017 0.000 0.994 97 E CA 1.861 58.312 56.400 0.085 0.000 0.801 97 E CB -0.352 29.386 29.700 0.063 0.000 0.743 97 E HN 0.311 nan 8.360 nan 0.000 0.453 98 M N 0.216 119.740 119.600 -0.126 0.000 2.086 98 M HA -0.154 4.327 4.480 0.001 0.000 0.261 98 M C 2.099 178.273 176.300 -0.211 0.000 1.067 98 M CA 1.367 56.533 55.300 -0.223 0.000 1.116 98 M CB 0.032 32.435 32.600 -0.329 0.000 1.348 98 M HN 0.064 nan 8.290 nan 0.000 0.407 99 V N 0.091 119.853 119.914 -0.253 0.000 2.332 99 V HA -0.321 3.799 4.120 0.001 0.000 0.248 99 V C 2.150 178.271 176.094 0.045 0.000 1.055 99 V CA 2.236 64.459 62.300 -0.128 0.000 1.038 99 V CB -1.131 30.672 31.823 -0.033 0.000 0.651 99 V HN 0.764 nan 8.190 nan 0.000 0.450 100 W N 1.133 122.422 121.300 -0.018 0.000 2.378 100 W HA -0.143 4.519 4.660 0.003 0.000 0.313 100 W C 2.366 178.857 176.519 -0.046 0.000 1.197 100 W CA 1.954 59.301 57.345 0.003 0.000 1.304 100 W CB -0.140 29.338 29.460 0.030 0.000 1.148 100 W HN 0.347 nan 8.180 nan 0.000 0.494 101 E N -0.242 120.003 120.200 0.075 0.000 2.153 101 E HA -0.238 4.113 4.350 0.001 0.000 0.194 101 E C 1.949 178.461 176.600 -0.148 0.000 0.988 101 E CA 1.064 57.404 56.400 -0.099 0.000 0.811 101 E CB -0.221 29.226 29.700 -0.423 0.000 0.746 101 E HN 0.202 nan 8.360 nan 0.000 0.466 102 Q N 0.243 119.954 119.800 -0.149 0.000 2.403 102 Q HA 0.050 4.390 4.340 0.001 0.000 0.203 102 Q C -0.072 175.858 176.000 -0.116 0.000 0.932 102 Q CA 0.235 55.966 55.803 -0.119 0.000 0.945 102 Q CB 0.366 29.029 28.738 -0.126 0.000 1.045 102 Q HN 0.205 nan 8.270 nan 0.000 0.511 103 K N 0.422 120.720 120.400 -0.170 0.000 3.069 103 K HA -0.109 4.212 4.320 0.001 0.000 0.267 103 K C -0.565 175.969 176.600 -0.111 0.000 1.082 103 K CA 0.340 56.515 56.287 -0.187 0.000 0.782 103 K CB -1.911 30.503 32.500 -0.144 0.000 1.230 103 K HN 0.075 nan 8.250 nan 0.000 0.488 104 S N 0.192 115.832 115.700 -0.099 0.000 2.562 104 S HA 0.166 4.637 4.470 0.001 0.000 0.281 104 S C 1.257 175.813 174.600 -0.074 0.000 1.333 104 S CA -0.334 57.827 58.200 -0.066 0.000 1.052 104 S CB 1.614 64.775 63.200 -0.064 0.000 0.884 104 S HN 0.473 nan 8.310 nan 0.000 0.506 105 R N 1.818 122.246 120.500 -0.119 0.000 2.279 105 R HA 0.275 4.616 4.340 0.001 0.000 0.195 105 R C 0.645 176.935 176.300 -0.016 0.000 0.905 105 R CA 0.502 56.485 56.100 -0.194 0.000 1.044 105 R CB 0.067 29.972 30.300 -0.658 0.000 1.056 105 R HN 0.655 nan 8.270 nan 0.000 0.535 106 G N -0.125 108.710 108.800 0.059 0.000 2.482 106 G HA2 0.578 4.538 3.960 0.001 0.000 0.317 106 G HA3 0.578 4.538 3.960 0.001 0.000 0.317 106 G C -1.662 173.362 174.900 0.206 0.000 1.241 106 G CA -0.506 44.719 45.100 0.209 0.000 0.967 106 G HN 0.011 nan 8.290 nan 0.000 0.482 107 V N 1.365 121.455 119.914 0.294 0.000 2.531 107 V HA 0.445 4.566 4.120 0.001 0.000 0.301 107 V C -0.424 175.782 176.094 0.187 0.000 1.034 107 V CA -0.697 61.766 62.300 0.271 0.000 0.865 107 V CB 1.788 33.895 31.823 0.474 0.000 0.995 107 V HN 0.559 nan 8.190 nan 0.000 0.424 108 V N 6.149 126.096 119.914 0.055 0.000 2.347 108 V HA 0.491 4.611 4.120 0.001 0.000 0.280 108 V C -0.075 175.845 176.094 -0.290 0.000 1.021 108 V CA -0.324 61.919 62.300 -0.095 0.000 0.847 108 V CB 1.477 33.097 31.823 -0.339 0.000 0.990 108 V HN 0.918 nan 8.190 nan 0.000 0.444 109 M N 5.981 125.361 119.600 -0.367 0.000 2.167 109 M HA 0.508 4.989 4.480 0.001 0.000 0.333 109 M C -0.494 175.615 176.300 -0.319 0.000 1.030 109 M CA -0.326 54.569 55.300 -0.674 0.000 0.963 109 M CB 1.182 33.415 32.600 -0.611 0.000 1.589 109 M HN 0.561 nan 8.290 nan 0.000 0.431 110 L N 4.228 125.209 121.223 -0.403 0.000 2.693 110 L HA 0.256 4.596 4.340 0.001 0.000 0.235 110 L C 0.414 177.182 176.870 -0.171 0.000 1.127 110 L CA -0.345 54.324 54.840 -0.285 0.000 0.914 110 L CB -0.513 41.212 42.059 -0.558 0.000 1.193 110 L HN 0.730 nan 8.230 nan 0.000 0.502 111 N N -0.129 118.534 118.700 -0.061 0.000 2.457 111 N HA 0.400 5.140 4.740 0.001 0.000 0.290 111 N C -0.630 175.055 175.510 0.293 0.000 1.232 111 N CA -0.792 52.297 53.050 0.065 0.000 0.852 111 N CB 1.552 40.061 38.487 0.036 0.000 1.313 111 N HN -0.073 nan 8.380 nan 0.000 0.522 112 R N -0.318 120.339 120.500 0.262 0.000 2.573 112 R HA 0.370 4.711 4.340 0.001 0.000 0.272 112 R C 1.273 177.734 176.300 0.269 0.000 1.009 112 R CA -0.830 55.468 56.100 0.330 0.000 1.059 112 R CB 1.378 31.811 30.300 0.221 0.000 1.112 112 R HN 0.329 nan 8.270 nan 0.000 0.517 113 V N 1.295 121.380 119.914 0.285 0.000 2.343 113 V HA -0.153 3.968 4.120 0.001 0.000 0.247 113 V C 1.103 177.277 176.094 0.133 0.000 1.051 113 V CA 1.532 63.952 62.300 0.200 0.000 1.036 113 V CB -0.234 31.681 31.823 0.154 0.000 0.654 113 V HN 0.635 nan 8.190 nan 0.000 0.451 114 M N 0.490 120.162 119.600 0.121 0.000 2.227 114 M HA 0.436 4.916 4.480 0.001 0.000 0.335 114 M C -1.033 175.328 176.300 0.101 0.000 1.053 114 M CA -0.065 55.291 55.300 0.095 0.000 0.973 114 M CB 1.394 34.036 32.600 0.071 0.000 1.623 114 M HN 0.190 nan 8.290 nan 0.000 0.434 115 E N 3.968 124.225 120.200 0.096 0.000 2.292 115 E HA 0.314 4.665 4.350 0.001 0.000 0.272 115 E C -1.016 175.637 176.600 0.089 0.000 0.881 115 E CA -0.797 55.660 56.400 0.095 0.000 0.754 115 E CB 1.819 31.578 29.700 0.100 0.000 1.201 115 E HN 0.680 nan 8.360 nan 0.000 0.425 116 K N 1.133 121.582 120.400 0.081 0.000 3.077 116 K HA -0.289 4.031 4.320 0.001 0.000 0.264 116 K C 0.617 177.255 176.600 0.064 0.000 1.008 116 K CA 0.652 56.982 56.287 0.073 0.000 0.740 116 K CB -1.567 30.984 32.500 0.084 0.000 1.273 116 K HN 1.108 nan 8.250 nan 0.000 0.477 117 G N -0.374 108.461 108.800 0.058 0.000 2.162 117 G HA2 -0.376 3.584 3.960 0.001 0.000 0.260 117 G HA3 -0.376 3.584 3.960 0.001 0.000 0.260 117 G C -0.019 174.911 174.900 0.050 0.000 0.976 117 G CA 0.682 45.811 45.100 0.049 0.000 0.655 117 G HN 1.037 nan 8.290 nan 0.000 0.533 118 S N -1.053 114.684 115.700 0.062 0.000 2.599 118 S HA 0.793 5.264 4.470 0.001 0.000 0.287 118 S C -0.434 174.206 174.600 0.066 0.000 1.105 118 S CA -1.020 57.217 58.200 0.061 0.000 0.899 118 S CB 2.208 65.453 63.200 0.074 0.000 1.100 118 S HN 0.674 nan 8.310 nan 0.000 0.482 119 L N 2.916 124.170 121.223 0.051 0.000 2.282 119 L HA 0.429 4.770 4.340 0.001 0.000 0.287 119 L C 0.987 177.888 176.870 0.051 0.000 1.075 119 L CA -0.523 54.346 54.840 0.048 0.000 0.839 119 L CB 0.649 42.723 42.059 0.025 0.000 1.219 119 L HN 0.698 nan 8.230 nan 0.000 0.434 120 K N 1.097 121.547 120.400 0.082 0.000 2.426 120 K HA 0.161 4.482 4.320 0.001 0.000 0.193 120 K C 0.016 176.664 176.600 0.080 0.000 1.028 120 K CA 0.227 56.574 56.287 0.099 0.000 1.047 120 K CB 0.237 32.813 32.500 0.127 0.000 0.821 120 K HN 0.540 nan 8.250 nan 0.000 0.513 121 C N -0.306 119.039 119.300 0.076 0.000 3.241 121 C HA 0.632 5.092 4.460 0.001 0.000 0.348 121 C C -0.873 174.159 174.990 0.070 0.000 1.180 121 C CA -1.013 58.052 59.018 0.077 0.000 1.273 121 C CB 1.113 28.963 27.740 0.184 0.000 1.620 121 C HN 0.438 nan 8.230 nan 0.000 0.510 122 A N 2.759 125.610 122.820 0.051 0.000 2.332 122 A HA 0.556 4.877 4.320 0.001 0.000 0.258 122 A C -0.046 177.580 177.584 0.071 0.000 1.087 122 A CA 0.036 52.100 52.037 0.046 0.000 0.802 122 A CB 0.286 19.304 19.000 0.029 0.000 1.042 122 A HN 0.944 nan 8.150 nan 0.000 0.489 123 Q N 1.050 120.808 119.800 -0.069 0.000 2.513 123 Q HA 0.235 4.576 4.340 0.001 0.000 0.227 123 Q C -0.238 175.645 176.000 -0.195 0.000 1.257 123 Q CA 0.447 56.055 55.803 -0.324 0.000 0.915 123 Q CB -0.560 27.958 28.738 -0.366 0.000 1.507 123 Q HN 0.709 nan 8.270 nan 0.000 0.543 124 Y N 1.268 121.540 120.300 -0.046 0.000 2.466 124 Y HA 0.340 4.891 4.550 0.001 0.000 0.272 124 Y C -0.528 175.710 175.900 0.563 0.000 1.169 124 Y CA -1.183 57.054 58.100 0.229 0.000 1.285 124 Y CB -0.257 38.209 38.460 0.008 0.000 1.078 124 Y HN 0.395 nan 8.280 nan 0.000 0.523 125 W N 0.655 121.878 121.300 -0.129 0.000 2.950 125 W HA 0.782 5.443 4.660 0.002 0.000 0.340 125 W C -3.168 173.290 176.519 -0.102 0.000 1.139 125 W CA -3.235 54.063 57.345 -0.078 0.000 1.188 125 W CB 0.831 30.093 29.460 -0.329 0.000 1.426 125 W HN -0.330 nan 8.180 nan 0.000 0.531 126 P HA 0.073 nan 4.420 nan 0.000 0.276 126 P C -0.191 177.041 177.300 -0.115 0.000 1.235 126 P CA 0.300 63.317 63.100 -0.138 0.000 0.772 126 P CB 1.659 33.321 31.700 -0.063 0.000 0.871 127 Q N 1.310 120.991 119.800 -0.199 0.000 2.389 127 Q HA 0.043 4.384 4.340 0.001 0.000 0.204 127 Q C 0.186 176.176 176.000 -0.016 0.000 0.944 127 Q CA 0.945 56.694 55.803 -0.090 0.000 0.908 127 Q CB 0.174 28.824 28.738 -0.146 0.000 1.002 127 Q HN 0.483 nan 8.270 nan 0.000 0.493 128 K N -0.281 120.097 120.400 -0.037 0.000 2.443 128 K HA 0.171 4.492 4.320 0.001 0.000 0.252 128 K C -0.332 176.253 176.600 -0.024 0.000 0.933 128 K CA -0.388 55.884 56.287 -0.024 0.000 0.792 128 K CB 1.827 34.304 32.500 -0.037 0.000 1.185 128 K HN -0.176 nan 8.250 nan 0.000 0.425 129 E N 1.603 121.795 120.200 -0.013 0.000 2.086 129 E HA -0.273 4.078 4.350 0.001 0.000 0.200 129 E C 1.488 178.070 176.600 -0.030 0.000 1.012 129 E CA 1.838 58.228 56.400 -0.017 0.000 0.812 129 E CB 0.165 29.858 29.700 -0.011 0.000 0.743 129 E HN 0.606 nan 8.360 nan 0.000 0.453 130 E N 0.716 120.897 120.200 -0.032 0.000 2.427 130 E HA -0.097 4.254 4.350 0.001 0.000 0.196 130 E C 0.131 176.701 176.600 -0.050 0.000 1.028 130 E CA 0.647 57.025 56.400 -0.037 0.000 0.864 130 E CB 0.090 29.771 29.700 -0.032 0.000 0.813 130 E HN 0.069 nan 8.360 nan 0.000 0.514 131 K N 2.676 123.040 120.400 -0.059 0.000 2.499 131 K HA 0.081 4.402 4.320 0.001 0.000 0.215 131 K C 0.026 176.568 176.600 -0.096 0.000 1.041 131 K CA -0.364 55.877 56.287 -0.078 0.000 1.031 131 K CB 0.856 33.309 32.500 -0.080 0.000 1.479 131 K HN 0.166 nan 8.250 nan 0.000 0.518 132 E N 3.048 123.187 120.200 -0.101 0.000 2.391 132 E HA 0.137 4.488 4.350 0.001 0.000 0.255 132 E C -0.473 176.017 176.600 -0.183 0.000 1.187 132 E CA -0.111 56.216 56.400 -0.123 0.000 0.941 132 E CB 0.951 30.586 29.700 -0.109 0.000 1.010 132 E HN 0.255 nan 8.360 nan 0.000 0.458 133 M N 1.442 120.893 119.600 -0.249 0.000 2.364 133 M HA 0.436 4.916 4.480 0.001 0.000 0.334 133 M C -0.540 175.416 176.300 -0.573 0.000 1.107 133 M CA -0.668 54.367 55.300 -0.443 0.000 0.988 133 M CB 1.664 33.937 32.600 -0.546 0.000 1.673 133 M HN 0.395 nan 8.290 nan 0.000 0.441 134 I N 2.733 122.958 120.570 -0.574 0.000 2.378 134 I HA 0.350 4.521 4.170 0.001 0.000 0.291 134 I C -1.203 174.574 176.117 -0.568 0.000 0.992 134 I CA -0.384 60.644 61.300 -0.454 0.000 1.154 134 I CB 1.237 39.102 38.000 -0.225 0.000 1.315 134 I HN 0.508 nan 8.210 nan 0.000 0.448 135 F N 5.240 125.175 119.950 -0.025 0.000 2.303 135 F HA 0.316 4.843 4.527 0.001 0.000 0.368 135 F C 1.498 177.293 175.800 -0.009 0.000 1.105 135 F CA -0.445 57.558 58.000 0.005 0.000 1.153 135 F CB 0.371 39.407 39.000 0.061 0.000 1.362 135 F HN 0.539 nan 8.300 nan 0.000 0.511 136 E N 1.526 121.775 120.200 0.081 0.000 2.058 136 E HA -0.234 4.117 4.350 0.001 0.000 0.194 136 E C 1.680 178.322 176.600 0.069 0.000 0.997 136 E CA 1.790 58.217 56.400 0.044 0.000 0.801 136 E CB 0.050 29.760 29.700 0.016 0.000 0.746 136 E HN 0.715 nan 8.360 nan 0.000 0.450 137 D N -0.179 120.276 120.400 0.093 0.000 2.182 137 D HA -0.149 4.491 4.640 0.001 0.000 0.201 137 D C 1.696 178.058 176.300 0.103 0.000 0.986 137 D CA 1.851 55.907 54.000 0.093 0.000 0.847 137 D CB -0.608 40.248 40.800 0.094 0.000 0.942 137 D HN 0.228 nan 8.370 nan 0.000 0.467 138 T N -4.318 110.308 114.554 0.120 0.000 3.085 138 T HA 0.156 4.506 4.350 0.001 0.000 0.264 138 T C 0.418 175.147 174.700 0.048 0.000 1.019 138 T CA -0.175 61.984 62.100 0.097 0.000 0.910 138 T CB -0.526 68.411 68.868 0.115 0.000 1.059 138 T HN 0.033 nan 8.240 nan 0.000 0.542 139 N N 0.807 119.536 118.700 0.048 0.000 2.696 139 N HA -0.125 4.615 4.740 0.001 0.000 0.256 139 N C -1.149 174.333 175.510 -0.046 0.000 1.031 139 N CA 0.384 53.432 53.050 -0.004 0.000 0.730 139 N CB -1.724 36.745 38.487 -0.031 0.000 0.894 139 N HN 0.708 nan 8.380 nan 0.000 0.544 140 L N -0.189 121.054 121.223 0.033 0.000 2.401 140 L HA 0.496 4.837 4.340 0.001 0.000 0.266 140 L C 0.255 177.160 176.870 0.059 0.000 0.991 140 L CA -0.821 54.026 54.840 0.013 0.000 0.818 140 L CB 2.073 44.183 42.059 0.084 0.000 1.321 140 L HN 0.050 nan 8.230 nan 0.000 0.413 141 K N 2.356 122.732 120.400 -0.041 0.000 2.207 141 K HA 0.726 5.047 4.320 0.001 0.000 0.255 141 K C -1.701 174.849 176.600 -0.084 0.000 0.941 141 K CA -0.670 55.570 56.287 -0.078 0.000 0.825 141 K CB 1.963 34.405 32.500 -0.097 0.000 1.119 141 K HN 0.383 nan 8.250 nan 0.000 0.430 142 L N 2.543 123.693 121.223 -0.122 0.000 2.409 142 L HA 0.506 4.847 4.340 0.001 0.000 0.272 142 L C -1.538 175.254 176.870 -0.130 0.000 0.980 142 L CA 0.130 54.874 54.840 -0.161 0.000 0.826 142 L CB 2.289 44.214 42.059 -0.223 0.000 1.268 142 L HN 0.627 nan 8.230 nan 0.000 0.407 143 T N 5.251 119.746 114.554 -0.099 0.000 2.848 143 T HA 0.444 4.795 4.350 0.001 0.000 0.285 143 T C -0.883 173.795 174.700 -0.037 0.000 0.995 143 T CA -0.400 61.661 62.100 -0.064 0.000 0.970 143 T CB 1.501 70.338 68.868 -0.051 0.000 0.976 143 T HN 0.554 nan 8.240 nan 0.000 0.441 144 L N 4.828 126.044 121.223 -0.012 0.000 2.418 144 L HA 0.264 4.605 4.340 0.001 0.000 0.274 144 L C 0.555 177.427 176.870 0.003 0.000 1.135 144 L CA 0.157 55.008 54.840 0.017 0.000 0.870 144 L CB -0.191 41.896 42.059 0.048 0.000 1.154 144 L HN 0.597 nan 8.230 nan 0.000 0.462 145 I N 2.384 122.955 120.570 0.002 0.000 2.810 145 I HA 0.168 4.339 4.170 0.001 0.000 0.262 145 I C 0.854 176.972 176.117 0.002 0.000 1.131 145 I CA 1.049 62.348 61.300 -0.001 0.000 1.453 145 I CB -0.898 37.100 38.000 -0.003 0.000 1.161 145 I HN 0.795 nan 8.210 nan 0.000 0.444 146 S N 0.598 116.300 115.700 0.004 0.000 2.611 146 S HA 0.603 5.074 4.470 0.001 0.000 0.268 146 S C -1.133 173.471 174.600 0.006 0.000 1.156 146 S CA -0.880 57.323 58.200 0.004 0.000 0.817 146 S CB 2.447 65.647 63.200 -0.001 0.000 1.122 146 S HN 0.282 nan 8.310 nan 0.000 0.466 147 E N 0.046 120.251 120.200 0.008 0.000 2.356 147 E HA 0.635 4.986 4.350 0.001 0.000 0.275 147 E C -2.100 174.496 176.600 -0.007 0.000 0.904 147 E CA -0.822 55.582 56.400 0.007 0.000 0.757 147 E CB 1.905 31.628 29.700 0.039 0.000 1.232 147 E HN 0.447 nan 8.360 nan 0.000 0.442 148 D N 2.585 122.973 120.400 -0.021 0.000 2.440 148 D HA 0.315 4.955 4.640 0.001 0.000 0.252 148 D C -1.112 175.137 176.300 -0.085 0.000 1.180 148 D CA -0.481 53.495 54.000 -0.040 0.000 0.894 148 D CB 0.747 41.532 40.800 -0.025 0.000 1.111 148 D HN 0.504 nan 8.370 nan 0.000 0.544 149 I N 4.139 124.653 120.570 -0.094 0.000 2.325 149 I HA 0.225 4.395 4.170 0.001 0.000 0.291 149 I C 0.919 176.901 176.117 -0.224 0.000 1.019 149 I CA -0.529 60.686 61.300 -0.142 0.000 1.302 149 I CB 0.753 38.708 38.000 -0.076 0.000 1.401 149 I HN 0.033 nan 8.210 nan 0.000 0.485 150 K N 3.263 123.415 120.400 -0.413 0.000 2.393 150 K HA 0.373 4.694 4.320 0.001 0.000 0.241 150 K C 1.172 177.581 176.600 -0.318 0.000 1.055 150 K CA -0.432 55.577 56.287 -0.464 0.000 0.951 150 K CB 1.086 33.018 32.500 -0.946 0.000 1.285 150 K HN 0.584 nan 8.250 nan 0.000 0.500 151 S N -0.336 115.257 115.700 -0.177 0.000 2.383 151 S HA -0.182 4.289 4.470 0.001 0.000 0.227 151 S C 1.584 176.212 174.600 0.046 0.000 1.026 151 S CA 1.493 59.692 58.200 -0.002 0.000 0.981 151 S CB -0.446 62.833 63.200 0.130 0.000 0.818 151 S HN 0.696 nan 8.310 nan 0.000 0.472 152 Y N -0.137 120.087 120.300 -0.126 0.000 2.563 152 Y HA 0.581 5.132 4.550 0.001 0.000 0.250 152 Y C -0.102 175.716 175.900 -0.137 0.000 1.126 152 Y CA -1.786 56.247 58.100 -0.111 0.000 1.231 152 Y CB -0.186 38.215 38.460 -0.097 0.000 1.288 152 Y HN 0.390 nan 8.280 nan 0.000 0.537 153 Y N -1.888 118.080 120.300 -0.553 0.000 2.592 153 Y HA 0.800 5.351 4.550 0.001 0.000 0.334 153 Y C -1.458 174.324 175.900 -0.197 0.000 1.136 153 Y CA -1.600 56.256 58.100 -0.407 0.000 1.042 153 Y CB 1.283 39.465 38.460 -0.464 0.000 1.325 153 Y HN -0.097 nan 8.280 nan 0.000 0.457 154 T N 2.808 117.386 114.554 0.040 0.000 2.861 154 T HA 0.615 4.966 4.350 0.001 0.000 0.287 154 T C -1.297 173.497 174.700 0.156 0.000 1.003 154 T CA -0.740 61.366 62.100 0.011 0.000 0.977 154 T CB 1.770 70.650 68.868 0.020 0.000 0.996 154 T HN 0.603 nan 8.240 nan 0.000 0.448 155 V N 4.152 124.108 119.914 0.069 0.000 2.384 155 V HA 0.531 4.652 4.120 0.001 0.000 0.287 155 V C 0.036 176.076 176.094 -0.090 0.000 1.020 155 V CA -0.825 61.439 62.300 -0.059 0.000 0.850 155 V CB 1.322 33.110 31.823 -0.058 0.000 0.987 155 V HN 0.706 nan 8.190 nan 0.000 0.436 156 R N 3.332 123.756 120.500 -0.126 0.000 2.637 156 R HA 0.568 4.909 4.340 0.001 0.000 0.291 156 R C -0.737 175.505 176.300 -0.096 0.000 0.963 156 R CA -0.728 55.333 56.100 -0.064 0.000 0.901 156 R CB 2.392 32.679 30.300 -0.021 0.000 1.160 156 R HN 0.715 nan 8.270 nan 0.000 0.457 157 Q N 3.431 123.199 119.800 -0.053 0.000 2.325 157 Q HA 0.426 4.767 4.340 0.001 0.000 0.262 157 Q C -1.339 174.652 176.000 -0.014 0.000 0.968 157 Q CA -0.472 55.306 55.803 -0.040 0.000 0.877 157 Q CB 0.997 29.718 28.738 -0.029 0.000 1.253 157 Q HN 0.496 nan 8.270 nan 0.000 0.448 158 L N 2.560 123.780 121.223 -0.005 0.000 2.341 158 L HA 0.563 4.904 4.340 0.001 0.000 0.267 158 L C -0.575 176.289 176.870 -0.012 0.000 1.009 158 L CA -0.820 54.012 54.840 -0.013 0.000 0.819 158 L CB 2.182 44.225 42.059 -0.026 0.000 1.323 158 L HN 0.651 nan 8.230 nan 0.000 0.425 159 E N 2.213 122.397 120.200 -0.027 0.000 2.145 159 E HA 0.446 4.797 4.350 0.001 0.000 0.270 159 E C -1.681 174.904 176.600 -0.024 0.000 0.906 159 E CA -0.794 55.603 56.400 -0.004 0.000 0.761 159 E CB 1.838 31.539 29.700 0.001 0.000 1.116 159 E HN 0.387 nan 8.360 nan 0.000 0.408 160 L N 4.324 125.573 121.223 0.043 0.000 2.296 160 L HA 0.427 4.768 4.340 0.001 0.000 0.286 160 L C -0.935 176.017 176.870 0.138 0.000 1.023 160 L CA -0.172 54.703 54.840 0.058 0.000 0.812 160 L CB 1.500 43.658 42.059 0.165 0.000 1.223 160 L HN 0.650 nan 8.230 nan 0.000 0.421 161 E N 3.816 123.994 120.200 -0.037 0.000 2.191 161 E HA 0.226 4.577 4.350 0.001 0.000 0.263 161 E C -0.992 175.375 176.600 -0.388 0.000 0.881 161 E CA -0.770 55.551 56.400 -0.132 0.000 0.757 161 E CB 1.023 30.679 29.700 -0.073 0.000 1.147 161 E HN 0.606 nan 8.360 nan 0.000 0.414 162 N N 5.318 123.568 118.700 -0.750 0.000 2.399 162 N HA 0.039 4.780 4.740 0.001 0.000 0.259 162 N C 0.706 176.012 175.510 -0.339 0.000 1.160 162 N CA 0.185 52.759 53.050 -0.793 0.000 0.946 162 N CB 0.606 38.407 38.487 -1.142 0.000 1.156 162 N HN 0.694 nan 8.380 nan 0.000 0.489 163 L N 2.288 123.371 121.223 -0.234 0.000 2.275 163 L HA -0.107 4.234 4.340 0.001 0.000 0.215 163 L C 1.825 178.639 176.870 -0.093 0.000 1.119 163 L CA 0.816 55.579 54.840 -0.128 0.000 0.790 163 L CB -0.264 41.739 42.059 -0.094 0.000 0.919 163 L HN 0.496 nan 8.230 nan 0.000 0.443 164 T N -1.339 113.152 114.554 -0.105 0.000 2.701 164 T HA -0.156 4.195 4.350 0.001 0.000 0.263 164 T C 1.861 176.540 174.700 -0.035 0.000 1.040 164 T CA 2.022 64.087 62.100 -0.058 0.000 1.147 164 T CB -0.280 68.559 68.868 -0.049 0.000 0.865 164 T HN 0.501 nan 8.240 nan 0.000 0.426 165 T N -0.909 113.622 114.554 -0.038 0.000 3.044 165 T HA 0.149 4.500 4.350 0.001 0.000 0.250 165 T C 0.961 175.671 174.700 0.017 0.000 1.081 165 T CA 0.142 62.251 62.100 0.014 0.000 1.040 165 T CB -0.180 68.732 68.868 0.074 0.000 0.962 165 T HN 0.433 nan 8.240 nan 0.000 0.506 166 Q N 0.215 120.004 119.800 -0.019 0.000 2.406 166 Q HA -0.196 4.145 4.340 0.001 0.000 0.236 166 Q C -0.066 175.960 176.000 0.043 0.000 0.799 166 Q CA 0.947 56.746 55.803 -0.006 0.000 1.286 166 Q CB -1.611 27.129 28.738 0.003 0.000 1.615 166 Q HN 0.815 nan 8.270 nan 0.000 0.621 167 E N 1.289 121.548 120.200 0.098 0.000 2.383 167 E HA 0.232 4.583 4.350 0.001 0.000 0.264 167 E C 0.056 176.835 176.600 0.298 0.000 1.050 167 E CA 0.717 57.257 56.400 0.234 0.000 0.896 167 E CB 0.745 30.688 29.700 0.406 0.000 0.982 167 E HN 0.221 nan 8.360 nan 0.000 0.424 168 T N 1.827 116.556 114.554 0.291 0.000 2.893 168 T HA 0.655 5.006 4.350 0.001 0.000 0.291 168 T C -0.471 174.386 174.700 0.261 0.000 1.028 168 T CA -0.980 61.287 62.100 0.279 0.000 0.995 168 T CB 1.460 70.405 68.868 0.128 0.000 1.051 168 T HN 0.464 nan 8.240 nan 0.000 0.470 169 R N 0.871 121.534 120.500 0.271 0.000 2.795 169 R HA 0.494 4.835 4.340 0.001 0.000 0.275 169 R C -0.873 175.482 176.300 0.091 0.000 0.981 169 R CA -0.955 55.215 56.100 0.118 0.000 0.917 169 R CB 2.216 32.520 30.300 0.007 0.000 1.202 169 R HN 0.787 nan 8.270 nan 0.000 0.469 170 E N 2.730 122.955 120.200 0.042 0.000 2.194 170 E HA 0.157 4.508 4.350 0.001 0.000 0.284 170 E C -0.515 176.102 176.600 0.028 0.000 1.035 170 E CA -0.438 55.980 56.400 0.029 0.000 0.836 170 E CB 0.630 30.338 29.700 0.014 0.000 1.070 170 E HN 0.256 nan 8.360 nan 0.000 0.401 171 I N 5.748 126.355 120.570 0.061 0.000 2.359 171 I HA 0.239 4.410 4.170 0.001 0.000 0.294 171 I C 0.044 176.202 176.117 0.068 0.000 0.987 171 I CA -0.712 60.652 61.300 0.106 0.000 1.225 171 I CB 0.950 39.098 38.000 0.248 0.000 1.366 171 I HN 0.526 nan 8.210 nan 0.000 0.466 172 L N 5.756 127.004 121.223 0.043 0.000 2.292 172 L HA 0.352 4.693 4.340 0.001 0.000 0.284 172 L C 0.247 177.043 176.870 -0.123 0.000 1.065 172 L CA -0.339 54.430 54.840 -0.118 0.000 0.806 172 L CB 0.732 42.691 42.059 -0.167 0.000 1.175 172 L HN 0.527 nan 8.230 nan 0.000 0.431 173 H N 4.298 123.144 119.070 -0.374 0.000 2.551 173 H HA 0.354 4.911 4.556 0.001 0.000 0.321 173 H C -1.504 173.579 175.328 -0.408 0.000 1.028 173 H CA -0.624 55.281 56.048 -0.238 0.000 1.215 173 H CB 0.985 30.623 29.762 -0.207 0.000 1.414 173 H HN 0.374 nan 8.280 nan 0.000 0.480 174 F N 4.586 124.395 119.950 -0.236 0.000 2.361 174 F HA 0.191 4.719 4.527 0.001 0.000 0.364 174 F C 0.428 176.258 175.800 0.051 0.000 1.117 174 F CA -0.588 57.377 58.000 -0.058 0.000 1.071 174 F CB 0.769 39.665 39.000 -0.173 0.000 1.188 174 F HN 0.545 nan 8.300 nan 0.000 0.464 175 H N 4.163 123.327 119.070 0.158 0.000 2.718 175 H HA 0.222 4.778 4.556 0.001 0.000 0.295 175 H C -1.343 174.078 175.328 0.156 0.000 1.051 175 H CA -0.804 55.262 56.048 0.031 0.000 1.260 175 H CB 0.679 30.393 29.762 -0.080 0.000 1.403 175 H HN 0.726 nan 8.280 nan 0.000 0.488 176 Y N 4.816 125.125 120.300 0.014 0.000 2.436 176 Y HA -0.004 4.547 4.550 0.001 0.000 0.343 176 Y C 1.164 177.038 175.900 -0.042 0.000 1.008 176 Y CA 0.169 58.120 58.100 -0.249 0.000 1.241 176 Y CB 0.936 38.993 38.460 -0.672 0.000 1.153 176 Y HN 0.711 nan 8.280 nan 0.000 0.521 177 T N -1.735 112.893 114.554 0.123 0.000 3.054 177 T HA 0.004 4.355 4.350 0.001 0.000 0.255 177 T C 0.799 175.627 174.700 0.213 0.000 1.035 177 T CA 0.562 62.693 62.100 0.052 0.000 0.941 177 T CB -0.091 68.691 68.868 -0.143 0.000 1.026 177 T HN 0.652 nan 8.240 nan 0.000 0.533 178 T N -2.429 112.367 114.554 0.403 0.000 3.339 178 T HA 0.264 4.615 4.350 0.001 0.000 0.292 178 T C -0.657 174.280 174.700 0.395 0.000 1.012 178 T CA -0.757 61.543 62.100 0.334 0.000 0.937 178 T CB -0.340 68.685 68.868 0.261 0.000 1.164 178 T HN 0.356 nan 8.240 nan 0.000 0.509 179 W N 4.176 125.563 121.300 0.145 0.000 2.288 179 W HA 0.519 5.180 4.660 0.002 0.000 0.325 179 W C -3.094 173.371 176.519 -0.089 0.000 1.019 179 W CA -3.440 53.831 57.345 -0.123 0.000 1.403 179 W CB 1.066 30.245 29.460 -0.468 0.000 1.226 179 W HN 0.080 nan 8.180 nan 0.000 0.391 180 P HA 0.002 nan 4.420 nan 0.000 0.271 180 P C 0.012 177.365 177.300 0.088 0.000 1.218 180 P CA 0.325 63.522 63.100 0.162 0.000 0.780 180 P CB 0.768 32.543 31.700 0.126 0.000 0.901 181 D N 2.827 123.242 120.400 0.024 0.000 2.488 181 D HA -0.099 4.542 4.640 0.001 0.000 0.238 181 D C 0.081 176.423 176.300 0.071 0.000 1.138 181 D CA -0.093 53.857 54.000 -0.083 0.000 0.873 181 D CB -0.014 40.781 40.800 -0.009 0.000 1.183 181 D HN 0.376 nan 8.370 nan 0.000 0.458 182 F N -0.278 119.622 119.950 -0.082 0.000 3.079 182 F HA -0.208 4.320 4.527 0.001 0.000 0.285 182 F C 1.258 177.039 175.800 -0.033 0.000 0.819 182 F CA 1.096 59.056 58.000 -0.066 0.000 1.067 182 F CB -1.553 37.414 39.000 -0.055 0.000 1.263 182 F HN 0.662 nan 8.300 nan 0.000 0.458 183 G N -0.704 108.166 108.800 0.116 0.000 3.075 183 G HA2 0.771 4.732 3.960 0.001 0.000 0.253 183 G HA3 0.771 4.732 3.960 0.001 0.000 0.253 183 G C -0.693 174.306 174.900 0.164 0.000 1.353 183 G CA -0.133 45.036 45.100 0.115 0.000 1.051 183 G HN 0.664 nan 8.290 nan 0.000 0.553 184 V N -3.040 116.840 119.914 -0.057 0.000 3.001 184 V HA 0.762 4.883 4.120 0.001 0.000 0.314 184 V C -2.764 172.791 176.094 -0.898 0.000 1.099 184 V CA -2.480 59.524 62.300 -0.493 0.000 0.989 184 V CB 1.680 33.177 31.823 -0.543 0.000 1.040 184 V HN 0.539 nan 8.190 nan 0.000 0.434 185 P HA 0.203 nan 4.420 nan 0.000 0.270 185 P C 0.599 177.567 177.300 -0.554 0.000 1.227 185 P CA 0.049 62.466 63.100 -1.140 0.000 0.788 185 P CB 0.486 31.471 31.700 -1.192 0.000 0.926 186 E N -0.181 119.855 120.200 -0.274 0.000 2.097 186 E HA -0.117 4.234 4.350 0.001 0.000 0.196 186 E C 0.413 176.969 176.600 -0.073 0.000 1.000 186 E CA 1.345 57.658 56.400 -0.144 0.000 0.804 186 E CB -0.137 29.488 29.700 -0.124 0.000 0.740 186 E HN 0.570 nan 8.360 nan 0.000 0.454 187 S N -1.961 113.722 115.700 -0.029 0.000 2.570 187 S HA 0.263 4.734 4.470 0.001 0.000 0.270 187 S C -2.586 172.125 174.600 0.185 0.000 1.149 187 S CA -1.459 56.784 58.200 0.072 0.000 0.837 187 S CB 1.889 65.080 63.200 -0.014 0.000 1.124 187 S HN -0.314 nan 8.310 nan 0.000 0.465 188 P HA -0.139 nan 4.420 nan 0.000 0.216 188 P C 1.631 178.823 177.300 -0.179 0.000 1.154 188 P CA 2.457 65.447 63.100 -0.183 0.000 0.865 188 P CB -0.221 31.259 31.700 -0.366 0.000 0.789 189 A N 0.010 122.721 122.820 -0.182 0.000 1.883 189 A HA -0.226 4.095 4.320 0.001 0.000 0.217 189 A C 2.468 179.993 177.584 -0.098 0.000 1.186 189 A CA 2.656 54.566 52.037 -0.212 0.000 0.624 189 A CB -1.682 17.317 19.000 -0.001 0.000 0.822 189 A HN 0.359 nan 8.150 nan 0.000 0.444 190 S N -1.247 114.418 115.700 -0.059 0.000 2.383 190 S HA -0.167 4.304 4.470 0.001 0.000 0.227 190 S C 1.873 176.600 174.600 0.210 0.000 1.026 190 S CA 1.437 59.603 58.200 -0.058 0.000 0.981 190 S CB -0.737 62.185 63.200 -0.464 0.000 0.818 190 S HN 0.571 nan 8.310 nan 0.000 0.472 191 F N 2.363 122.367 119.950 0.090 0.000 2.075 191 F HA 0.065 4.593 4.527 0.001 0.000 0.297 191 F C 1.939 177.824 175.800 0.143 0.000 1.113 191 F CA 1.493 59.600 58.000 0.180 0.000 1.218 191 F CB -0.435 38.646 39.000 0.135 0.000 0.984 191 F HN 0.166 nan 8.300 nan 0.000 0.472 192 L N 0.237 121.375 121.223 -0.143 0.000 2.093 192 L HA -0.213 4.127 4.340 0.001 0.000 0.208 192 L C 2.240 178.953 176.870 -0.262 0.000 1.085 192 L CA 1.506 56.073 54.840 -0.455 0.000 0.755 192 L CB -0.931 40.363 42.059 -1.274 0.000 0.904 192 L HN 0.251 nan 8.230 nan 0.000 0.435 193 N N 0.373 119.023 118.700 -0.083 0.000 2.104 193 N HA -0.285 4.456 4.740 0.001 0.000 0.190 193 N C 1.758 177.278 175.510 0.015 0.000 1.024 193 N CA 1.579 54.687 53.050 0.097 0.000 0.853 193 N CB -0.232 38.394 38.487 0.233 0.000 1.008 193 N HN 0.273 nan 8.380 nan 0.000 0.424 194 F N 0.252 120.092 119.950 -0.184 0.000 2.113 194 F HA -0.020 4.508 4.527 0.001 0.000 0.297 194 F C 2.019 177.683 175.800 -0.227 0.000 1.103 194 F CA 0.788 58.575 58.000 -0.355 0.000 1.248 194 F CB -0.589 38.292 39.000 -0.198 0.000 0.999 194 F HN 0.143 nan 8.300 nan 0.000 0.475 195 L N -0.145 120.971 121.223 -0.179 0.000 2.012 195 L HA -0.217 4.123 4.340 0.001 0.000 0.210 195 L C 2.044 178.781 176.870 -0.222 0.000 1.073 195 L CA 1.966 56.649 54.840 -0.262 0.000 0.748 195 L CB -1.321 40.477 42.059 -0.434 0.000 0.891 195 L HN 0.135 nan 8.230 nan 0.000 0.431 196 F N -0.049 119.716 119.950 -0.308 0.000 2.216 196 F HA -0.143 4.385 4.527 0.001 0.000 0.300 196 F C 2.417 178.067 175.800 -0.251 0.000 1.085 196 F CA 1.037 58.891 58.000 -0.242 0.000 1.326 196 F CB -0.651 38.260 39.000 -0.148 0.000 1.027 196 F HN 0.051 nan 8.300 nan 0.000 0.497 197 K N 0.262 120.572 120.400 -0.149 0.000 2.032 197 K HA -0.131 4.190 4.320 0.001 0.000 0.209 197 K C 2.220 178.585 176.600 -0.392 0.000 1.048 197 K CA 1.294 57.452 56.287 -0.214 0.000 0.927 197 K CB -0.833 31.485 32.500 -0.304 0.000 0.712 197 K HN 0.150 nan 8.250 nan 0.000 0.441 198 V N 1.148 120.607 119.914 -0.759 0.000 2.295 198 V HA -0.235 3.885 4.120 0.001 0.000 0.246 198 V C 2.487 178.266 176.094 -0.525 0.000 1.049 198 V CA 1.639 63.293 62.300 -1.077 0.000 1.024 198 V CB -0.455 30.828 31.823 -0.900 0.000 0.648 198 V HN 0.309 nan 8.190 nan 0.000 0.447 199 R N 0.066 120.333 120.500 -0.387 0.000 2.094 199 R HA -0.201 4.140 4.340 0.001 0.000 0.239 199 R C 2.278 178.461 176.300 -0.194 0.000 1.137 199 R CA 1.968 57.887 56.100 -0.301 0.000 0.943 199 R CB -0.388 29.641 30.300 -0.452 0.000 0.850 199 R HN 0.607 nan 8.270 nan 0.000 0.433 200 E N 0.305 120.410 120.200 -0.158 0.000 2.338 200 E HA -0.123 4.227 4.350 0.001 0.000 0.197 200 E C 1.857 178.456 176.600 -0.002 0.000 1.007 200 E CA 1.196 57.564 56.400 -0.054 0.000 0.849 200 E CB 0.042 29.739 29.700 -0.005 0.000 0.774 200 E HN 0.367 nan 8.360 nan 0.000 0.506 201 S N -0.571 115.131 115.700 0.002 0.000 2.481 201 S HA 0.003 4.473 4.470 0.001 0.000 0.231 201 S C 1.782 176.434 174.600 0.087 0.000 0.996 201 S CA 0.666 58.928 58.200 0.104 0.000 0.942 201 S CB 0.043 63.420 63.200 0.295 0.000 0.768 201 S HN 0.372 nan 8.310 nan 0.000 0.520 202 G N 0.476 109.302 108.800 0.043 0.000 2.179 202 G HA2 -0.313 3.647 3.960 0.001 0.000 0.260 202 G HA3 -0.313 3.647 3.960 0.001 0.000 0.260 202 G C 0.953 175.942 174.900 0.148 0.000 0.977 202 G CA 0.517 45.668 45.100 0.086 0.000 0.641 202 G HN 0.638 nan 8.290 nan 0.000 0.533 203 S N -0.157 115.587 115.700 0.075 0.000 2.442 203 S HA 0.075 4.546 4.470 0.001 0.000 0.236 203 S C 2.035 176.676 174.600 0.068 0.000 1.007 203 S CA 1.221 59.454 58.200 0.055 0.000 0.965 203 S CB -0.119 63.122 63.200 0.068 0.000 0.773 203 S HN 0.545 nan 8.310 nan 0.000 0.504 204 L N 0.938 122.171 121.223 0.017 0.000 2.592 204 L HA 0.206 4.546 4.340 0.001 0.000 0.227 204 L C 1.114 177.963 176.870 -0.034 0.000 1.127 204 L CA -0.236 54.585 54.840 -0.031 0.000 0.884 204 L CB -0.294 41.716 42.059 -0.080 0.000 1.065 204 L HN 0.138 nan 8.230 nan 0.000 0.457 205 S N 1.614 117.327 115.700 0.022 0.000 2.558 205 S HA 0.036 4.506 4.470 0.001 0.000 0.291 205 S C -0.972 173.571 174.600 -0.095 0.000 1.306 205 S CA -1.010 57.157 58.200 -0.054 0.000 1.056 205 S CB 0.679 63.815 63.200 -0.107 0.000 0.836 205 S HN 0.075 nan 8.310 nan 0.000 0.504 206 P HA -0.063 nan 4.420 nan 0.000 0.225 206 P C 0.657 177.871 177.300 -0.144 0.000 1.148 206 P CA 0.901 63.931 63.100 -0.116 0.000 0.779 206 P CB 0.018 31.658 31.700 -0.100 0.000 0.780 207 E N -1.334 118.729 120.200 -0.228 0.000 2.209 207 E HA -0.143 4.208 4.350 0.001 0.000 0.196 207 E C 0.770 177.161 176.600 -0.347 0.000 0.993 207 E CA 0.827 57.036 56.400 -0.319 0.000 0.819 207 E CB -0.221 29.206 29.700 -0.454 0.000 0.745 207 E HN 0.514 nan 8.360 nan 0.000 0.477 208 H N -1.057 117.976 119.070 -0.063 0.000 2.570 208 H HA 0.358 4.915 4.556 0.001 0.000 0.342 208 H C 0.645 175.925 175.328 -0.080 0.000 1.245 208 H CA -0.374 55.633 56.048 -0.068 0.000 1.318 208 H CB 0.470 30.199 29.762 -0.055 0.000 1.694 208 H HN 0.086 nan 8.280 nan 0.000 0.592 209 G N 0.645 109.483 108.800 0.064 0.000 2.716 209 G HA2 0.147 4.108 3.960 0.001 0.000 0.251 209 G HA3 0.147 4.108 3.960 0.001 0.000 0.251 209 G C -2.275 172.611 174.900 -0.022 0.000 1.224 209 G CA -0.803 44.288 45.100 -0.015 0.000 0.891 209 G HN 0.363 nan 8.290 nan 0.000 0.561 210 P HA 0.115 nan 4.420 nan 0.000 0.271 210 P C 0.277 177.553 177.300 -0.041 0.000 1.216 210 P CA -0.315 62.737 63.100 -0.079 0.000 0.776 210 P CB 1.162 32.807 31.700 -0.091 0.000 0.881 211 V N 4.604 124.509 119.914 -0.016 0.000 2.694 211 V HA -0.041 4.080 4.120 0.001 0.000 0.306 211 V C 0.057 176.187 176.094 0.059 0.000 1.054 211 V CA 0.222 62.548 62.300 0.043 0.000 1.161 211 V CB 0.588 32.468 31.823 0.095 0.000 0.916 211 V HN 0.205 nan 8.190 nan 0.000 0.490 212 V N 7.602 127.536 119.914 0.033 0.000 2.432 212 V HA 0.348 4.469 4.120 0.001 0.000 0.275 212 V C 0.003 176.140 176.094 0.072 0.000 1.043 212 V CA -0.193 62.115 62.300 0.013 0.000 0.925 212 V CB 1.437 33.198 31.823 -0.103 0.000 0.985 212 V HN 0.678 nan 8.190 nan 0.000 0.466 213 V N 5.575 125.528 119.914 0.065 0.000 2.540 213 V HA 0.625 4.745 4.120 0.001 0.000 0.302 213 V C -0.650 175.463 176.094 0.032 0.000 1.035 213 V CA -0.636 61.657 62.300 -0.012 0.000 0.873 213 V CB 1.696 33.509 31.823 -0.018 0.000 0.992 213 V HN 1.163 nan 8.190 nan 0.000 0.428 214 H N 2.379 121.392 119.070 -0.095 0.000 3.026 214 H HA 0.664 5.221 4.556 0.002 0.000 0.352 214 H C -0.174 175.069 175.328 -0.141 0.000 1.090 214 H CA -0.439 55.551 56.048 -0.096 0.000 1.268 214 H CB 0.920 30.647 29.762 -0.058 0.000 1.816 214 H HN 0.700 nan 8.280 nan 0.000 0.518 215 C N 1.438 120.654 119.300 -0.140 0.000 2.144 215 C HA 0.552 5.013 4.460 0.001 0.000 0.072 215 C C 2.089 177.161 174.990 0.135 0.000 2.481 215 C CA 0.321 59.271 59.018 -0.114 0.000 1.786 215 C CB 0.345 27.914 27.740 -0.286 0.000 2.654 215 C HN 0.810 nan 8.230 nan 0.000 0.295 216 S N 0.098 115.818 115.700 0.032 0.000 2.398 216 S HA 0.246 4.717 4.470 0.001 0.000 0.220 216 S C 1.918 176.643 174.600 0.209 0.000 1.046 216 S CA 1.018 59.297 58.200 0.132 0.000 0.953 216 S CB -0.646 62.642 63.200 0.148 0.000 0.856 216 S HN 0.904 nan 8.310 nan 0.000 0.506 217 A N -0.299 122.587 122.820 0.110 0.000 2.095 217 A HA 0.521 4.841 4.320 0.001 0.000 0.212 217 A C 1.537 179.135 177.584 0.024 0.000 1.162 217 A CA 0.915 53.022 52.037 0.116 0.000 0.753 217 A CB -0.700 18.202 19.000 -0.164 0.000 0.840 217 A HN 1.334 nan 8.150 nan 0.000 0.468 218 G N -0.221 108.559 108.800 -0.033 0.000 2.160 218 G HA2 -0.266 3.695 3.960 0.001 0.000 0.244 218 G HA3 -0.266 3.695 3.960 0.001 0.000 0.244 218 G C 0.617 175.473 174.900 -0.072 0.000 1.022 218 G CA 0.838 45.913 45.100 -0.041 0.000 0.741 218 G HN 1.351 nan 8.290 nan 0.000 0.508 219 I N -5.043 115.457 120.570 -0.116 0.000 4.738 219 I HA 0.453 4.624 4.170 0.001 0.000 0.315 219 I C 1.869 177.914 176.117 -0.120 0.000 1.214 219 I CA 0.822 62.065 61.300 -0.094 0.000 1.337 219 I CB -0.356 37.603 38.000 -0.068 0.000 1.433 219 I HN 0.071 nan 8.210 nan 0.000 0.472 220 G N 1.816 110.487 108.800 -0.214 0.000 2.607 220 G HA2 -0.004 3.957 3.960 0.001 0.000 0.215 220 G HA3 -0.004 3.957 3.960 0.001 0.000 0.215 220 G C 1.595 176.321 174.900 -0.290 0.000 1.275 220 G CA 0.576 45.529 45.100 -0.244 0.000 0.842 220 G HN 0.182 nan 8.290 nan 0.000 0.555 221 R N 0.326 120.514 120.500 -0.520 0.000 2.083 221 R HA -0.049 4.292 4.340 0.001 0.000 0.237 221 R C 3.035 179.001 176.300 -0.557 0.000 1.137 221 R CA 1.566 57.129 56.100 -0.896 0.000 0.951 221 R CB -0.472 28.957 30.300 -1.451 0.000 0.851 221 R HN 0.299 nan 8.270 nan 0.000 0.434 222 S N -0.048 115.434 115.700 -0.363 0.000 2.370 222 S HA -0.127 4.344 4.470 0.001 0.000 0.226 222 S C 2.028 176.613 174.600 -0.026 0.000 1.033 222 S CA 1.371 59.473 58.200 -0.162 0.000 1.011 222 S CB -0.500 62.616 63.200 -0.140 0.000 0.852 222 S HN 0.642 nan 8.310 nan 0.000 0.457 223 G N 1.326 110.095 108.800 -0.053 0.000 2.446 223 G HA2 -0.212 3.748 3.960 0.001 0.000 0.217 223 G HA3 -0.212 3.748 3.960 0.001 0.000 0.217 223 G C 1.472 176.399 174.900 0.045 0.000 1.168 223 G CA 1.564 46.663 45.100 -0.001 0.000 0.771 223 G HN 0.502 nan 8.290 nan 0.000 0.551 224 T N 0.751 115.348 114.554 0.071 0.000 2.720 224 T HA -0.157 4.193 4.350 0.001 0.000 0.268 224 T C 1.933 176.784 174.700 0.250 0.000 1.037 224 T CA 1.269 63.464 62.100 0.159 0.000 1.144 224 T CB -0.317 68.720 68.868 0.281 0.000 0.864 224 T HN 0.268 nan 8.240 nan 0.000 0.444 225 F N 1.381 121.473 119.950 0.236 0.000 2.075 225 F HA -0.163 4.365 4.527 0.002 0.000 0.297 225 F C 2.464 178.359 175.800 0.160 0.000 1.113 225 F CA 0.988 59.238 58.000 0.415 0.000 1.218 225 F CB -0.684 38.502 39.000 0.310 0.000 0.984 225 F HN 0.153 nan 8.300 nan 0.000 0.472 226 C N 0.227 119.552 119.300 0.041 0.000 2.440 226 C HA -0.108 4.353 4.460 0.001 0.000 0.278 226 C C 2.638 177.457 174.990 -0.284 0.000 1.295 226 C CA 0.755 59.524 59.018 -0.416 0.000 1.738 226 C CB -1.476 25.860 27.740 -0.674 0.000 1.987 226 C HN 0.662 nan 8.230 nan 0.000 0.492 227 L N 2.131 123.291 121.223 -0.106 0.000 2.012 227 L HA -0.074 4.266 4.340 0.001 0.000 0.210 227 L C 2.620 179.461 176.870 -0.048 0.000 1.073 227 L CA 2.465 57.278 54.840 -0.045 0.000 0.748 227 L CB -0.952 41.112 42.059 0.007 0.000 0.891 227 L HN 0.262 nan 8.230 nan 0.000 0.431 228 A N -0.830 121.965 122.820 -0.042 0.000 1.908 228 A HA -0.301 4.020 4.320 0.001 0.000 0.218 228 A C 2.093 179.662 177.584 -0.026 0.000 1.181 228 A CA 2.036 54.056 52.037 -0.028 0.000 0.627 228 A CB -1.108 17.911 19.000 0.032 0.000 0.818 228 A HN 0.617 nan 8.150 nan 0.000 0.445 229 D N -1.250 119.090 120.400 -0.101 0.000 2.097 229 D HA -0.108 4.532 4.640 0.001 0.000 0.195 229 D C 1.970 178.275 176.300 0.008 0.000 0.989 229 D CA 1.981 55.917 54.000 -0.105 0.000 0.827 229 D CB -0.214 40.470 40.800 -0.194 0.000 0.966 229 D HN 0.336 nan 8.370 nan 0.000 0.456 230 T N -0.896 113.688 114.554 0.050 0.000 2.708 230 T HA -0.166 4.184 4.350 0.001 0.000 0.266 230 T C 2.198 176.925 174.700 0.045 0.000 1.037 230 T CA 1.285 63.447 62.100 0.103 0.000 1.146 230 T CB -0.645 68.300 68.868 0.127 0.000 0.865 230 T HN 0.298 nan 8.240 nan 0.000 0.435 231 C N 0.923 120.231 119.300 0.013 0.000 2.429 231 C HA 0.034 4.495 4.460 0.001 0.000 0.277 231 C C 2.704 177.700 174.990 0.011 0.000 1.262 231 C CA 0.413 59.430 59.018 -0.002 0.000 1.733 231 C CB -1.394 26.320 27.740 -0.042 0.000 2.010 231 C HN 0.517 nan 8.230 nan 0.000 0.483 232 L N 0.103 121.337 121.223 0.018 0.000 2.046 232 L HA -0.152 4.188 4.340 0.001 0.000 0.208 232 L C 2.535 179.432 176.870 0.044 0.000 1.077 232 L CA 1.030 55.899 54.840 0.049 0.000 0.747 232 L CB -0.684 41.418 42.059 0.071 0.000 0.896 232 L HN 0.319 nan 8.230 nan 0.000 0.432 233 L N -0.306 120.931 121.223 0.023 0.000 2.046 233 L HA -0.187 4.154 4.340 0.001 0.000 0.208 233 L C 2.295 179.177 176.870 0.020 0.000 1.077 233 L CA 1.638 56.487 54.840 0.015 0.000 0.747 233 L CB -0.383 41.679 42.059 0.004 0.000 0.896 233 L HN 0.085 nan 8.230 nan 0.000 0.432 234 L N -1.203 120.035 121.223 0.025 0.000 1.970 234 L HA -0.285 4.056 4.340 0.001 0.000 0.212 234 L C 2.682 179.565 176.870 0.023 0.000 1.071 234 L CA 2.115 56.969 54.840 0.023 0.000 0.751 234 L CB -0.563 41.511 42.059 0.026 0.000 0.889 234 L HN 0.406 nan 8.230 nan 0.000 0.432 235 M N -0.273 119.343 119.600 0.026 0.000 2.108 235 M HA -0.308 4.173 4.480 0.001 0.000 0.257 235 M C 1.870 178.190 176.300 0.033 0.000 1.071 235 M CA 2.200 57.519 55.300 0.030 0.000 1.093 235 M CB -0.248 32.376 32.600 0.040 0.000 1.345 235 M HN 0.216 nan 8.290 nan 0.000 0.403 236 D N 0.145 120.569 120.400 0.040 0.000 2.117 236 D HA -0.187 4.454 4.640 0.001 0.000 0.198 236 D C 1.906 178.217 176.300 0.019 0.000 0.982 236 D CA 1.380 55.404 54.000 0.039 0.000 0.828 236 D CB -0.152 40.678 40.800 0.049 0.000 0.967 236 D HN 0.408 nan 8.370 nan 0.000 0.464 237 K N -0.043 120.366 120.400 0.014 0.000 2.097 237 K HA -0.058 4.263 4.320 0.001 0.000 0.205 237 K C 1.840 178.443 176.600 0.006 0.000 1.050 237 K CA 0.882 57.172 56.287 0.006 0.000 0.938 237 K CB 0.157 32.659 32.500 0.004 0.000 0.718 237 K HN 0.036 nan 8.250 nan 0.000 0.442 238 R N 0.168 120.674 120.500 0.009 0.000 2.312 238 R HA 0.107 4.448 4.340 0.001 0.000 0.205 238 R C -0.218 176.086 176.300 0.007 0.000 0.904 238 R CA -0.126 55.979 56.100 0.008 0.000 1.052 238 R CB 0.425 30.732 30.300 0.011 0.000 1.014 238 R HN -0.036 nan 8.270 nan 0.000 0.503 239 K N 2.170 122.575 120.400 0.008 0.000 3.490 239 K HA -0.193 4.128 4.320 0.001 0.000 0.273 239 K C -0.787 175.818 176.600 0.008 0.000 0.916 239 K CA 0.956 57.246 56.287 0.006 0.000 0.718 239 K CB -1.261 31.236 32.500 -0.004 0.000 1.477 239 K HN 0.301 nan 8.250 nan 0.000 0.452 240 D N -0.916 119.492 120.400 0.014 0.000 2.584 240 D HA 0.231 4.872 4.640 0.001 0.000 0.238 240 D C -2.093 174.218 176.300 0.019 0.000 1.302 240 D CA -1.603 52.406 54.000 0.015 0.000 0.884 240 D CB 1.153 41.961 40.800 0.013 0.000 1.456 240 D HN -0.145 nan 8.370 nan 0.000 0.528 241 P HA -0.131 nan 4.420 nan 0.000 0.219 241 P C 1.365 178.678 177.300 0.021 0.000 1.146 241 P CA 1.040 64.154 63.100 0.024 0.000 0.808 241 P CB 0.232 31.949 31.700 0.028 0.000 0.779 242 S N -1.004 114.710 115.700 0.023 0.000 2.481 242 S HA -0.083 4.388 4.470 0.001 0.000 0.231 242 S C 1.894 176.508 174.600 0.025 0.000 0.996 242 S CA 1.077 59.293 58.200 0.026 0.000 0.942 242 S CB -1.348 61.867 63.200 0.026 0.000 0.768 242 S HN 0.247 nan 8.310 nan 0.000 0.520 243 S N 0.441 116.154 115.700 0.021 0.000 2.562 243 S HA 0.197 4.667 4.470 0.001 0.000 0.221 243 S C 0.430 175.042 174.600 0.020 0.000 0.975 243 S CA -0.269 57.943 58.200 0.021 0.000 0.918 243 S CB -0.437 62.774 63.200 0.019 0.000 0.772 243 S HN 0.292 nan 8.310 nan 0.000 0.531 244 V N 3.000 122.924 119.914 0.016 0.000 2.406 244 V HA 0.365 4.486 4.120 0.001 0.000 0.272 244 V C -0.400 175.696 176.094 0.003 0.000 1.043 244 V CA -0.658 61.646 62.300 0.007 0.000 0.915 244 V CB 1.230 33.050 31.823 -0.005 0.000 0.988 244 V HN 0.320 nan 8.190 nan 0.000 0.466 245 D N 4.703 125.110 120.400 0.012 0.000 2.473 245 D HA 0.332 4.973 4.640 0.001 0.000 0.226 245 D C 1.020 177.325 176.300 0.007 0.000 1.089 245 D CA -0.278 53.736 54.000 0.023 0.000 0.883 245 D CB 1.000 41.825 40.800 0.042 0.000 1.029 245 D HN 0.427 nan 8.370 nan 0.000 0.517 246 I N 2.758 123.295 120.570 -0.056 0.000 2.163 246 I HA -0.309 3.862 4.170 0.001 0.000 0.243 246 I C 2.254 178.386 176.117 0.024 0.000 1.085 246 I CA 1.020 62.257 61.300 -0.105 0.000 1.347 246 I CB -0.005 37.740 38.000 -0.425 0.000 1.044 246 I HN 0.308 nan 8.210 nan 0.000 0.408 247 K N 0.713 121.175 120.400 0.104 0.000 2.057 247 K HA -0.219 4.102 4.320 0.001 0.000 0.207 247 K C 2.184 178.852 176.600 0.113 0.000 1.049 247 K CA 1.229 57.609 56.287 0.156 0.000 0.931 247 K CB -0.225 32.388 32.500 0.187 0.000 0.714 247 K HN 0.248 nan 8.250 nan 0.000 0.440 248 K N 1.127 121.580 120.400 0.089 0.000 2.057 248 K HA -0.132 4.189 4.320 0.001 0.000 0.207 248 K C 2.038 178.691 176.600 0.087 0.000 1.049 248 K CA 1.116 57.450 56.287 0.080 0.000 0.931 248 K CB 0.050 32.589 32.500 0.065 0.000 0.714 248 K HN -0.069 nan 8.250 nan 0.000 0.440 249 V N 1.451 121.412 119.914 0.077 0.000 2.295 249 V HA -0.250 3.870 4.120 0.001 0.000 0.246 249 V C 2.245 178.406 176.094 0.111 0.000 1.049 249 V CA 1.449 63.800 62.300 0.086 0.000 1.024 249 V CB -0.444 31.412 31.823 0.056 0.000 0.648 249 V HN 0.339 nan 8.190 nan 0.000 0.447 250 L N -0.351 120.937 121.223 0.108 0.000 2.042 250 L HA -0.163 4.177 4.340 0.001 0.000 0.210 250 L C 2.188 179.146 176.870 0.146 0.000 1.076 250 L CA 1.866 56.784 54.840 0.130 0.000 0.749 250 L CB -0.604 41.544 42.059 0.147 0.000 0.893 250 L HN 0.204 nan 8.230 nan 0.000 0.432 251 L N -0.835 120.466 121.223 0.130 0.000 2.046 251 L HA -0.206 4.135 4.340 0.001 0.000 0.208 251 L C 2.568 179.523 176.870 0.141 0.000 1.077 251 L CA 1.400 56.311 54.840 0.118 0.000 0.747 251 L CB -0.494 41.618 42.059 0.087 0.000 0.896 251 L HN 0.328 nan 8.230 nan 0.000 0.432 252 E N 0.494 120.788 120.200 0.157 0.000 2.038 252 E HA -0.259 4.091 4.350 0.001 0.000 0.195 252 E C 2.218 179.023 176.600 0.343 0.000 1.000 252 E CA 1.781 58.310 56.400 0.214 0.000 0.803 252 E CB -0.178 29.648 29.700 0.211 0.000 0.750 252 E HN 0.303 nan 8.360 nan 0.000 0.448 253 M N -0.332 119.462 119.600 0.322 0.000 2.108 253 M HA -0.159 4.322 4.480 0.001 0.000 0.261 253 M C 2.379 178.922 176.300 0.404 0.000 1.066 253 M CA 1.659 57.191 55.300 0.387 0.000 1.107 253 M CB -0.355 32.375 32.600 0.217 0.000 1.356 253 M HN 0.019 nan 8.290 nan 0.000 0.406 254 R N 0.504 121.173 120.500 0.282 0.000 2.293 254 R HA -0.097 4.244 4.340 0.001 0.000 0.219 254 R C 1.821 178.338 176.300 0.361 0.000 1.091 254 R CA 0.822 57.091 56.100 0.282 0.000 1.004 254 R CB -0.162 30.259 30.300 0.202 0.000 0.865 254 R HN 0.430 nan 8.270 nan 0.000 0.469 255 K N -0.725 119.820 120.400 0.241 0.000 2.283 255 K HA -0.092 4.229 4.320 0.001 0.000 0.202 255 K C 0.931 177.577 176.600 0.076 0.000 1.048 255 K CA 1.047 57.389 56.287 0.093 0.000 0.948 255 K CB 0.150 32.446 32.500 -0.340 0.000 0.742 255 K HN 0.163 nan 8.250 nan 0.000 0.458 256 F N -0.206 120.019 119.950 0.458 0.000 2.653 256 F HA 0.229 4.757 4.527 0.001 0.000 0.288 256 F C 0.754 176.691 175.800 0.228 0.000 1.121 256 F CA -0.325 57.871 58.000 0.326 0.000 1.384 256 F CB 0.616 39.724 39.000 0.181 0.000 1.115 256 F HN -0.230 nan 8.300 nan 0.000 0.599 257 R N 1.069 121.759 120.500 0.315 0.000 2.566 257 R HA 0.420 4.761 4.340 0.001 0.000 0.271 257 R C -0.747 175.506 176.300 -0.078 0.000 1.071 257 R CA -0.770 55.270 56.100 -0.100 0.000 0.915 257 R CB 1.495 31.775 30.300 -0.034 0.000 1.228 257 R HN 0.098 nan 8.270 nan 0.000 0.449 258 M N 2.009 121.366 119.600 -0.407 0.000 2.252 258 M HA 0.327 4.807 4.480 0.001 0.000 0.333 258 M C 0.891 177.185 176.300 -0.008 0.000 1.111 258 M CA 1.372 56.620 55.300 -0.087 0.000 1.140 258 M CB 0.591 33.111 32.600 -0.133 0.000 1.538 258 M HN 0.823 nan 8.290 nan 0.000 0.448 259 G N 2.246 111.084 108.800 0.064 0.000 2.148 259 G HA2 -0.215 3.746 3.960 0.001 0.000 0.254 259 G HA3 -0.215 3.746 3.960 0.001 0.000 0.254 259 G C -0.074 174.876 174.900 0.083 0.000 0.981 259 G CA 0.090 45.232 45.100 0.070 0.000 0.670 259 G HN 0.782 nan 8.290 nan 0.000 0.528 260 L N 0.616 121.892 121.223 0.089 0.000 2.513 260 L HA 0.376 4.716 4.340 0.001 0.000 0.272 260 L C 1.380 178.329 176.870 0.132 0.000 1.187 260 L CA 0.116 55.006 54.840 0.083 0.000 0.895 260 L CB 0.095 42.210 42.059 0.093 0.000 1.147 260 L HN 0.352 nan 8.230 nan 0.000 0.483 261 I N 3.062 123.686 120.570 0.091 0.000 8.455 261 I HA -0.254 3.917 4.170 0.001 0.000 0.126 261 I C 0.610 176.833 176.117 0.177 0.000 1.855 261 I CA 0.188 61.555 61.300 0.111 0.000 2.041 261 I CB -0.212 37.888 38.000 0.167 0.000 3.831 261 I HN 0.813 nan 8.210 nan 0.000 0.170 262 Q N 2.815 122.640 119.800 0.041 0.000 2.378 262 Q HA 0.149 4.490 4.340 0.001 0.000 0.216 262 Q C 0.752 176.759 176.000 0.011 0.000 0.892 262 Q CA 1.448 57.317 55.803 0.109 0.000 0.931 262 Q CB 1.041 29.798 28.738 0.032 0.000 1.086 262 Q HN 0.867 nan 8.270 nan 0.000 0.528 263 T N -4.747 109.625 114.554 -0.305 0.000 2.896 263 T HA 0.655 5.006 4.350 0.001 0.000 0.297 263 T C 0.863 175.048 174.700 -0.857 0.000 1.108 263 T CA -0.141 61.675 62.100 -0.474 0.000 1.004 263 T CB 1.757 70.544 68.868 -0.135 0.000 1.159 263 T HN -0.068 nan 8.240 nan 0.000 0.499 264 A N 0.963 123.348 122.820 -0.724 0.000 1.948 264 A HA -0.097 4.224 4.320 0.001 0.000 0.220 264 A C 1.894 179.322 177.584 -0.259 0.000 1.177 264 A CA 2.313 54.138 52.037 -0.354 0.000 0.636 264 A CB -1.225 17.785 19.000 0.016 0.000 0.815 264 A HN 0.954 nan 8.150 nan 0.000 0.449 265 D N -1.045 119.216 120.400 -0.230 0.000 2.183 265 D HA -0.099 4.542 4.640 0.001 0.000 0.203 265 D C 2.175 178.374 176.300 -0.168 0.000 0.969 265 D CA 1.143 55.009 54.000 -0.223 0.000 0.842 265 D CB -0.152 40.566 40.800 -0.136 0.000 0.957 265 D HN 0.593 nan 8.370 nan 0.000 0.484 266 Q N -0.573 119.146 119.800 -0.135 0.000 2.124 266 Q HA -0.125 4.216 4.340 0.001 0.000 0.202 266 Q C 2.054 178.052 176.000 -0.004 0.000 0.977 266 Q CA 0.710 56.491 55.803 -0.037 0.000 0.850 266 Q CB -0.055 28.663 28.738 -0.033 0.000 0.901 266 Q HN 0.288 nan 8.270 nan 0.000 0.429 267 L N 0.898 122.082 121.223 -0.064 0.000 2.027 267 L HA -0.177 4.164 4.340 0.001 0.000 0.206 267 L C 2.377 179.226 176.870 -0.036 0.000 1.074 267 L CA 1.772 56.656 54.840 0.073 0.000 0.745 267 L CB -0.433 41.757 42.059 0.217 0.000 0.898 267 L HN 0.038 nan 8.230 nan 0.000 0.433 268 R N -1.383 118.807 120.500 -0.517 0.000 2.103 268 R HA -0.268 4.073 4.340 0.001 0.000 0.242 268 R C 2.383 178.530 176.300 -0.255 0.000 1.142 268 R CA 2.155 57.660 56.100 -0.991 0.000 0.960 268 R CB -0.653 28.781 30.300 -1.443 0.000 0.858 268 R HN 0.448 nan 8.270 nan 0.000 0.439 269 F N 1.137 120.922 119.950 -0.275 0.000 2.171 269 F HA -0.175 4.353 4.527 0.001 0.000 0.300 269 F C 2.273 177.937 175.800 -0.228 0.000 1.090 269 F CA 1.823 59.679 58.000 -0.239 0.000 1.293 269 F CB -0.210 38.620 39.000 -0.284 0.000 1.013 269 F HN -0.012 nan 8.300 nan 0.000 0.486 270 S N -0.446 115.216 115.700 -0.063 0.000 2.370 270 S HA -0.252 4.219 4.470 0.001 0.000 0.226 270 S C 1.791 176.294 174.600 -0.162 0.000 1.033 270 S CA 1.666 59.787 58.200 -0.131 0.000 1.011 270 S CB -0.849 62.359 63.200 0.013 0.000 0.852 270 S HN 0.508 nan 8.310 nan 0.000 0.457 271 Y N 1.626 121.839 120.300 -0.145 0.000 2.097 271 Y HA -0.140 4.411 4.550 0.001 0.000 0.282 271 Y C 2.280 177.974 175.900 -0.343 0.000 1.152 271 Y CA 1.194 59.239 58.100 -0.093 0.000 1.136 271 Y CB -0.419 38.176 38.460 0.225 0.000 0.975 271 Y HN 0.149 nan 8.280 nan 0.000 0.498 272 L N -0.934 120.075 121.223 -0.357 0.000 2.012 272 L HA -0.310 4.031 4.340 0.001 0.000 0.210 272 L C 2.678 179.213 176.870 -0.558 0.000 1.073 272 L CA 1.254 55.748 54.840 -0.576 0.000 0.748 272 L CB -0.832 40.844 42.059 -0.638 0.000 0.891 272 L HN 0.271 nan 8.230 nan 0.000 0.431 273 A N -0.715 121.670 122.820 -0.725 0.000 1.930 273 A HA -0.122 4.199 4.320 0.001 0.000 0.217 273 A C 2.283 179.692 177.584 -0.292 0.000 1.175 273 A CA 1.611 53.302 52.037 -0.577 0.000 0.627 273 A CB -0.665 17.912 19.000 -0.706 0.000 0.815 273 A HN 0.213 nan 8.150 nan 0.000 0.443 274 V N 0.040 119.809 119.914 -0.242 0.000 2.323 274 V HA -0.226 3.895 4.120 0.001 0.000 0.244 274 V C 2.406 178.447 176.094 -0.087 0.000 1.041 274 V CA 1.881 64.105 62.300 -0.127 0.000 1.025 274 V CB -0.688 31.050 31.823 -0.143 0.000 0.656 274 V HN 0.557 nan 8.190 nan 0.000 0.451 275 I N 0.278 120.770 120.570 -0.130 0.000 2.163 275 I HA -0.283 3.888 4.170 0.001 0.000 0.243 275 I C 2.635 178.725 176.117 -0.046 0.000 1.085 275 I CA 2.023 63.269 61.300 -0.090 0.000 1.347 275 I CB -0.308 37.599 38.000 -0.155 0.000 1.044 275 I HN 0.360 nan 8.210 nan 0.000 0.408 276 E N 1.231 121.377 120.200 -0.091 0.000 2.072 276 E HA -0.148 4.202 4.350 0.001 0.000 0.191 276 E C 2.169 178.867 176.600 0.164 0.000 0.985 276 E CA 1.631 58.034 56.400 0.005 0.000 0.801 276 E CB -0.569 29.069 29.700 -0.102 0.000 0.750 276 E HN 0.388 nan 8.360 nan 0.000 0.452 277 G N 0.125 108.967 108.800 0.069 0.000 2.443 277 G HA2 -0.188 3.773 3.960 0.001 0.000 0.219 277 G HA3 -0.188 3.773 3.960 0.001 0.000 0.219 277 G C 1.680 176.795 174.900 0.359 0.000 1.131 277 G CA 0.839 46.088 45.100 0.248 0.000 0.775 277 G HN 0.441 nan 8.290 nan 0.000 0.547 278 A N 1.139 124.080 122.820 0.202 0.000 1.948 278 A HA -0.118 4.203 4.320 0.001 0.000 0.220 278 A C 2.287 179.978 177.584 0.178 0.000 1.177 278 A CA 2.106 54.241 52.037 0.163 0.000 0.636 278 A CB -0.375 18.674 19.000 0.082 0.000 0.815 278 A HN 0.424 nan 8.150 nan 0.000 0.449 279 K N -1.523 118.996 120.400 0.199 0.000 2.009 279 K HA -0.167 4.154 4.320 0.001 0.000 0.210 279 K C 1.804 178.492 176.600 0.147 0.000 1.049 279 K CA 1.725 58.100 56.287 0.146 0.000 0.929 279 K CB -0.433 32.153 32.500 0.142 0.000 0.714 279 K HN 0.526 nan 8.250 nan 0.000 0.440 280 F N 2.086 122.110 119.950 0.125 0.000 2.069 280 F HA -0.255 4.273 4.527 0.001 0.000 0.298 280 F C 1.931 177.814 175.800 0.138 0.000 1.113 280 F CA 1.327 59.389 58.000 0.104 0.000 1.214 280 F CB -0.142 38.992 39.000 0.224 0.000 0.978 280 F HN -0.116 nan 8.300 nan 0.000 0.474 281 I N 0.533 121.288 120.570 0.308 0.000 2.185 281 I HA -0.315 3.856 4.170 0.001 0.000 0.246 281 I C 1.940 178.025 176.117 -0.053 0.000 1.088 281 I CA 1.516 62.898 61.300 0.135 0.000 1.347 281 I CB -1.302 36.820 38.000 0.203 0.000 1.041 281 I HN 0.296 nan 8.210 nan 0.000 0.415 282 M N -0.121 119.463 119.600 -0.026 0.000 2.581 282 M HA 0.223 4.703 4.480 0.001 0.000 0.224 282 M C 1.352 177.591 176.300 -0.101 0.000 1.171 282 M CA 0.436 55.706 55.300 -0.050 0.000 0.993 282 M CB -0.950 31.644 32.600 -0.009 0.000 1.685 282 M HN 0.452 nan 8.290 nan 0.000 0.479 283 G N 0.564 109.247 108.800 -0.196 0.000 2.148 283 G HA2 -0.185 3.776 3.960 0.001 0.000 0.203 283 G HA3 -0.185 3.776 3.960 0.001 0.000 0.203 283 G C -0.109 174.684 174.900 -0.178 0.000 0.993 283 G CA -0.057 44.912 45.100 -0.218 0.000 0.661 283 G HN 0.461 nan 8.290 nan 0.000 0.518 284 D N 1.622 121.932 120.400 -0.150 0.000 2.359 284 D HA 0.402 5.043 4.640 0.001 0.000 0.250 284 D C 1.700 177.922 176.300 -0.129 0.000 1.264 284 D CA 0.484 54.417 54.000 -0.110 0.000 0.911 284 D CB 0.556 41.316 40.800 -0.068 0.000 1.056 284 D HN 0.350 nan 8.370 nan 0.000 0.499 285 S N 1.467 117.099 115.700 -0.113 0.000 2.650 285 S HA -0.061 4.409 4.470 0.001 0.000 0.219 285 S C 1.486 176.038 174.600 -0.081 0.000 0.960 285 S CA 0.367 58.522 58.200 -0.074 0.000 0.925 285 S CB -0.131 63.033 63.200 -0.060 0.000 0.775 285 S HN 0.345 nan 8.310 nan 0.000 0.525 286 S N 1.390 117.018 115.700 -0.120 0.000 2.475 286 S HA 0.016 4.487 4.470 0.001 0.000 0.224 286 S C 1.880 176.318 174.600 -0.271 0.000 1.042 286 S CA 0.466 58.578 58.200 -0.147 0.000 0.935 286 S CB -0.902 62.233 63.200 -0.109 0.000 0.801 286 S HN 0.655 nan 8.310 nan 0.000 0.509 287 V N 0.676 120.360 119.914 -0.383 0.000 2.469 287 V HA -0.216 3.904 4.120 0.001 0.000 0.251 287 V C 2.677 177.944 176.094 -1.379 0.000 1.064 287 V CA 2.142 63.985 62.300 -0.761 0.000 1.066 287 V CB -1.570 29.826 31.823 -0.710 0.000 0.667 287 V HN 0.571 nan 8.190 nan 0.000 0.461 288 Q N 0.316 119.479 119.800 -1.061 0.000 2.046 288 Q HA -0.235 4.106 4.340 0.001 0.000 0.200 288 Q C 2.088 177.842 176.000 -0.410 0.000 0.975 288 Q CA 2.167 57.428 55.803 -0.904 0.000 0.836 288 Q CB -0.215 28.237 28.738 -0.477 0.000 0.896 288 Q HN 0.689 nan 8.270 nan 0.000 0.428 289 D N 0.146 120.381 120.400 -0.275 0.000 2.117 289 D HA -0.174 4.467 4.640 0.001 0.000 0.197 289 D C 1.957 178.184 176.300 -0.122 0.000 0.987 289 D CA 1.205 55.124 54.000 -0.135 0.000 0.829 289 D CB -0.112 40.631 40.800 -0.094 0.000 0.961 289 D HN 0.433 nan 8.370 nan 0.000 0.460 290 Q N -0.328 119.344 119.800 -0.214 0.000 2.061 290 Q HA -0.172 4.169 4.340 0.001 0.000 0.204 290 Q C 2.320 178.319 176.000 -0.002 0.000 0.984 290 Q CA 1.171 56.896 55.803 -0.131 0.000 0.846 290 Q CB -0.158 28.473 28.738 -0.178 0.000 0.902 290 Q HN 0.416 nan 8.270 nan 0.000 0.421 291 W N 1.292 122.541 121.300 -0.085 0.000 2.338 291 W HA -0.135 4.526 4.660 0.001 0.000 0.304 291 W C 2.100 178.583 176.519 -0.059 0.000 1.212 291 W CA 0.767 58.055 57.345 -0.095 0.000 1.264 291 W CB -0.979 28.390 29.460 -0.152 0.000 1.142 291 W HN 0.217 nan 8.180 nan 0.000 0.512 292 K N 0.457 120.961 120.400 0.173 0.000 2.063 292 K HA -0.212 4.109 4.320 0.001 0.000 0.208 292 K C 1.860 178.519 176.600 0.098 0.000 1.048 292 K CA 1.786 58.156 56.287 0.139 0.000 0.928 292 K CB -0.045 32.513 32.500 0.096 0.000 0.713 292 K HN -0.123 nan 8.250 nan 0.000 0.442 293 E N 0.896 121.131 120.200 0.058 0.000 2.028 293 E HA -0.165 4.185 4.350 0.001 0.000 0.191 293 E C 2.133 178.721 176.600 -0.020 0.000 0.988 293 E CA 1.052 57.481 56.400 0.047 0.000 0.799 293 E CB -0.309 29.415 29.700 0.040 0.000 0.755 293 E HN 0.366 nan 8.360 nan 0.000 0.447 294 L N 1.563 122.749 121.223 -0.063 0.000 2.265 294 L HA -0.140 4.201 4.340 0.001 0.000 0.215 294 L C 2.499 179.024 176.870 -0.575 0.000 1.117 294 L CA 1.248 55.947 54.840 -0.235 0.000 0.782 294 L CB -0.483 41.539 42.059 -0.062 0.000 0.914 294 L HN 0.118 nan 8.230 nan 0.000 0.441 295 S N -1.521 114.006 115.700 -0.288 0.000 2.489 295 S HA -0.167 4.304 4.470 0.001 0.000 0.228 295 S C 0.740 175.230 174.600 -0.184 0.000 0.995 295 S CA 0.390 58.449 58.200 -0.234 0.000 0.934 295 S CB -0.472 62.811 63.200 0.138 0.000 0.771 295 S HN 0.660 nan 8.310 nan 0.000 0.522 296 H N 1.256 120.393 119.070 0.111 0.000 2.791 296 H HA -0.155 4.401 4.556 0.001 0.000 0.302 296 H C 0.979 176.408 175.328 0.170 0.000 1.198 296 H CA 0.740 56.850 56.048 0.102 0.000 1.145 296 H CB -2.250 27.541 29.762 0.047 0.000 1.385 296 H HN 0.865 nan 8.280 nan 0.000 0.409 297 E N -0.027 120.357 120.200 0.305 0.000 2.268 297 E HA -0.087 4.263 4.350 0.001 0.000 0.195 297 E C 0.461 177.107 176.600 0.078 0.000 0.995 297 E CA 0.981 57.528 56.400 0.245 0.000 0.836 297 E CB 0.366 30.209 29.700 0.237 0.000 0.763 297 E HN 0.500 nan 8.360 nan 0.000 0.491 298 D N 0.000 120.458 120.400 0.096 0.000 6.856 298 D HA 0.000 4.641 4.640 0.001 0.000 0.175 298 D CA 0.000 54.028 54.000 0.047 0.000 0.868 298 D CB 0.000 40.830 40.800 0.050 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683