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 3gsq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWVAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRW 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 1 G C 0.000 174.766 174.900 -0.223 0.000 0.946 1 G CA 0.000 45.045 45.100 -0.091 0.000 0.502 2 S N -0.343 115.204 115.700 -0.255 0.000 2.614 2 S HA 0.728 5.192 4.470 -0.009 0.000 0.265 2 S C -0.403 173.886 174.600 -0.519 0.000 1.303 2 S CA -0.249 57.807 58.200 -0.240 0.000 1.000 2 S CB 1.075 64.204 63.200 -0.118 0.000 0.935 2 S HN 0.734 nan 8.310 nan 0.000 0.551 3 H N -0.315 118.734 119.070 -0.035 0.000 2.946 3 H HA 0.690 5.240 4.556 -0.009 0.000 0.365 3 H C -0.707 174.607 175.328 -0.023 0.000 1.197 3 H CA -0.582 55.426 56.048 -0.065 0.000 1.131 3 H CB 1.978 31.618 29.762 -0.204 0.000 1.849 3 H HN 0.901 nan 8.280 nan 0.000 0.555 4 S N 0.860 116.655 115.700 0.159 0.000 2.564 4 S HA 0.607 5.072 4.470 -0.009 0.000 0.274 4 S C -0.673 174.035 174.600 0.180 0.000 1.124 4 S CA -0.962 57.338 58.200 0.167 0.000 0.869 4 S CB 2.696 66.019 63.200 0.206 0.000 1.105 4 S HN 0.579 nan 8.310 nan 0.000 0.472 5 M N 1.969 121.687 119.600 0.196 0.000 2.311 5 M HA 0.608 5.083 4.480 -0.009 0.000 0.325 5 M C -1.329 175.124 176.300 0.255 0.000 1.061 5 M CA -0.362 55.080 55.300 0.237 0.000 0.957 5 M CB 1.466 34.222 32.600 0.261 0.000 1.646 5 M HN 0.894 nan 8.290 nan 0.000 0.434 6 R N 3.098 123.725 120.500 0.213 0.000 2.621 6 R HA 0.492 4.827 4.340 -0.009 0.000 0.284 6 R C -2.048 174.162 176.300 -0.149 0.000 0.998 6 R CA -0.548 55.603 56.100 0.085 0.000 0.895 6 R CB 2.230 32.570 30.300 0.067 0.000 1.195 6 R HN 0.623 nan 8.270 nan 0.000 0.450 7 Y N 1.831 121.960 120.300 -0.285 0.000 2.377 7 Y HA 0.496 5.041 4.550 -0.009 0.000 0.339 7 Y C -0.583 174.778 175.900 -0.899 0.000 1.011 7 Y CA -0.537 57.253 58.100 -0.516 0.000 1.093 7 Y CB 1.434 39.530 38.460 -0.607 0.000 1.201 7 Y HN 0.387 nan 8.280 nan 0.000 0.455 8 F N 3.388 123.032 119.950 -0.509 0.000 2.507 8 F HA 0.598 5.118 4.527 -0.011 0.000 0.325 8 F C -1.208 174.217 175.800 -0.624 0.000 1.116 8 F CA -1.133 56.651 58.000 -0.361 0.000 0.930 8 F CB 1.191 40.122 39.000 -0.115 0.000 1.146 8 F HN 0.199 nan 8.300 nan 0.000 0.447 9 F N 0.507 120.612 119.950 0.257 0.000 2.547 9 F HA 0.656 5.177 4.527 -0.010 0.000 0.316 9 F C -0.270 175.675 175.800 0.242 0.000 1.121 9 F CA -0.898 57.204 58.000 0.171 0.000 0.911 9 F CB 2.408 41.587 39.000 0.298 0.000 1.179 9 F HN 0.213 nan 8.300 nan 0.000 0.443 10 T N 1.457 116.168 114.554 0.262 0.000 2.841 10 T HA 0.575 4.919 4.350 -0.009 0.000 0.285 10 T C -0.778 174.106 174.700 0.308 0.000 0.991 10 T CA -0.825 61.426 62.100 0.251 0.000 0.966 10 T CB 1.677 70.618 68.868 0.121 0.000 0.962 10 T HN 0.475 nan 8.240 nan 0.000 0.438 11 S N 1.817 117.766 115.700 0.415 0.000 2.500 11 S HA 0.718 5.182 4.470 -0.009 0.000 0.301 11 S C -0.638 174.106 174.600 0.241 0.000 1.092 11 S CA -0.709 57.742 58.200 0.418 0.000 1.030 11 S CB 1.526 65.072 63.200 0.577 0.000 1.031 11 S HN 0.517 nan 8.310 nan 0.000 0.483 12 V N 3.196 123.227 119.914 0.195 0.000 2.443 12 V HA 0.403 4.518 4.120 -0.009 0.000 0.293 12 V C 0.221 176.391 176.094 0.127 0.000 1.021 12 V CA -0.917 61.461 62.300 0.129 0.000 0.848 12 V CB 1.610 33.482 31.823 0.082 0.000 0.998 12 V HN 1.014 nan 8.190 nan 0.000 0.424 13 S N 5.062 120.840 115.700 0.129 0.000 2.573 13 S HA 0.452 4.916 4.470 -0.009 0.000 0.277 13 S C -0.003 174.646 174.600 0.083 0.000 1.346 13 S CA -0.449 57.822 58.200 0.119 0.000 1.034 13 S CB 0.569 63.857 63.200 0.146 0.000 0.879 13 S HN 0.698 nan 8.310 nan 0.000 0.528 14 R N 2.414 122.959 120.500 0.075 0.000 2.443 14 R HA 0.317 4.651 4.340 -0.009 0.000 0.287 14 R C -2.083 174.246 176.300 0.049 0.000 1.425 14 R CA -1.791 54.341 56.100 0.053 0.000 1.300 14 R CB 0.928 31.259 30.300 0.051 0.000 1.129 14 R HN 0.487 nan 8.270 nan 0.000 0.577 15 P HA -0.266 nan 4.420 nan 0.000 0.216 15 P C 1.357 178.678 177.300 0.035 0.000 1.167 15 P CA 1.800 64.927 63.100 0.045 0.000 0.933 15 P CB 0.216 31.938 31.700 0.036 0.000 0.793 16 G N -1.535 107.281 108.800 0.027 0.000 2.432 16 G HA2 -0.181 3.774 3.960 -0.009 0.000 0.219 16 G HA3 -0.181 3.774 3.960 -0.009 0.000 0.219 16 G C 0.749 175.662 174.900 0.023 0.000 1.135 16 G CA 0.357 45.470 45.100 0.022 0.000 0.767 16 G HN 0.337 nan 8.290 nan 0.000 0.550 17 R N -1.691 118.824 120.500 0.026 0.000 2.563 17 R HA 0.487 4.822 4.340 -0.009 0.000 0.262 17 R C -0.031 176.287 176.300 0.030 0.000 1.128 17 R CA 0.219 56.334 56.100 0.025 0.000 0.969 17 R CB 0.601 30.913 30.300 0.020 0.000 1.251 17 R HN 0.851 nan 8.270 nan 0.000 0.442 18 G N 2.266 111.084 108.800 0.030 0.000 2.760 18 G HA2 -0.225 3.730 3.960 -0.009 0.000 0.246 18 G HA3 -0.225 3.730 3.960 -0.009 0.000 0.246 18 G C -0.758 174.169 174.900 0.045 0.000 1.359 18 G CA -0.303 44.818 45.100 0.035 0.000 0.861 18 G HN 0.648 nan 8.290 nan 0.000 0.541 19 E N 0.906 121.137 120.200 0.052 0.000 2.369 19 E HA 0.447 4.791 4.350 -0.009 0.000 0.255 19 E C -1.888 174.765 176.600 0.088 0.000 1.172 19 E CA -1.026 55.413 56.400 0.065 0.000 0.932 19 E CB 0.444 30.182 29.700 0.063 0.000 1.040 19 E HN 0.392 nan 8.360 nan 0.000 0.454 20 P HA 0.104 nan 4.420 nan 0.000 0.274 20 P C -0.876 176.532 177.300 0.180 0.000 1.237 20 P CA -0.383 62.803 63.100 0.144 0.000 0.793 20 P CB 0.513 32.319 31.700 0.176 0.000 0.977 21 R N 1.654 122.256 120.500 0.170 0.000 2.449 21 R HA 0.308 4.642 4.340 -0.009 0.000 0.296 21 R C -1.322 175.156 176.300 0.295 0.000 1.047 21 R CA 0.228 56.440 56.100 0.186 0.000 1.018 21 R CB -0.888 29.482 30.300 0.117 0.000 0.962 21 R HN 0.412 nan 8.270 nan 0.000 0.428 22 F N 6.249 126.300 119.950 0.167 0.000 2.507 22 F HA 0.542 5.063 4.527 -0.008 0.000 0.328 22 F C -1.243 174.704 175.800 0.245 0.000 1.136 22 F CA -1.044 57.092 58.000 0.228 0.000 0.930 22 F CB 0.944 40.093 39.000 0.248 0.000 1.166 22 F HN 0.429 nan 8.300 nan 0.000 0.436 23 I N 5.696 126.035 120.570 -0.384 0.000 2.498 23 I HA 0.699 4.864 4.170 -0.009 0.000 0.290 23 I C -0.746 175.083 176.117 -0.480 0.000 1.032 23 I CA -0.854 60.256 61.300 -0.316 0.000 1.073 23 I CB 1.956 39.891 38.000 -0.108 0.000 1.251 23 I HN 0.745 nan 8.210 nan 0.000 0.426 24 A N 6.237 128.865 122.820 -0.319 0.000 2.343 24 A HA 0.882 5.197 4.320 -0.009 0.000 0.316 24 A C -0.813 176.704 177.584 -0.111 0.000 1.104 24 A CA -0.589 51.324 52.037 -0.206 0.000 0.768 24 A CB 1.581 20.627 19.000 0.076 0.000 1.213 24 A HN 0.612 nan 8.150 nan 0.000 0.456 25 V N -0.161 119.665 119.914 -0.146 0.000 2.789 25 V HA 0.977 5.092 4.120 -0.009 0.000 0.311 25 V C 0.045 176.116 176.094 -0.039 0.000 1.073 25 V CA -0.123 62.137 62.300 -0.067 0.000 0.921 25 V CB 1.488 33.329 31.823 0.031 0.000 1.009 25 V HN 1.443 nan 8.190 nan 0.000 0.426 26 G N 2.487 111.128 108.800 -0.265 0.000 2.461 26 G HA2 0.696 4.651 3.960 -0.009 0.000 0.323 26 G HA3 0.696 4.651 3.960 -0.009 0.000 0.323 26 G C -1.881 172.854 174.900 -0.276 0.000 1.229 26 G CA -0.615 44.176 45.100 -0.514 0.000 0.941 26 G HN 0.669 nan 8.290 nan 0.000 0.477 27 Y N 0.562 120.973 120.300 0.184 0.000 2.446 27 Y HA 0.531 5.077 4.550 -0.005 0.000 0.345 27 Y C -0.007 176.163 175.900 0.452 0.000 0.984 27 Y CA -0.834 57.518 58.100 0.419 0.000 1.058 27 Y CB 2.823 41.486 38.460 0.339 0.000 1.220 27 Y HN 0.355 nan 8.280 nan 0.000 0.455 28 V N 4.223 124.450 119.914 0.522 0.000 2.384 28 V HA 0.284 4.399 4.120 -0.009 0.000 0.287 28 V C -0.223 176.087 176.094 0.359 0.000 1.020 28 V CA -0.756 61.720 62.300 0.293 0.000 0.850 28 V CB 0.946 32.799 31.823 0.050 0.000 0.987 28 V HN 0.966 nan 8.190 nan 0.000 0.436 29 D N 3.323 123.902 120.400 0.299 0.000 3.574 29 D HA -0.243 4.391 4.640 -0.009 0.000 0.153 29 D C 0.523 177.022 176.300 0.332 0.000 0.965 29 D CA 1.826 55.990 54.000 0.273 0.000 1.047 29 D CB -0.314 40.661 40.800 0.292 0.000 0.492 29 D HN 0.726 nan 8.370 nan 0.000 0.492 30 D N 0.684 121.293 120.400 0.349 0.000 2.427 30 D HA 0.142 4.776 4.640 -0.009 0.000 0.224 30 D C -0.278 176.477 176.300 0.757 0.000 1.157 30 D CA 0.365 54.635 54.000 0.450 0.000 0.828 30 D CB 0.172 41.071 40.800 0.164 0.000 0.974 30 D HN 0.054 nan 8.370 nan 0.000 0.498 31 T N 0.970 115.940 114.554 0.694 0.000 2.772 31 T HA 0.158 4.502 4.350 -0.009 0.000 0.288 31 T C 0.051 174.918 174.700 0.279 0.000 0.994 31 T CA -0.546 61.855 62.100 0.501 0.000 0.951 31 T CB 2.396 71.550 68.868 0.477 0.000 0.933 31 T HN -0.024 nan 8.240 nan 0.000 0.447 32 Q N 2.692 122.420 119.800 -0.121 0.000 2.313 32 Q HA 0.232 4.567 4.340 -0.009 0.000 0.266 32 Q C -0.097 175.812 176.000 -0.151 0.000 0.989 32 Q CA -0.126 55.346 55.803 -0.552 0.000 0.890 32 Q CB 0.304 28.616 28.738 -0.710 0.000 1.200 32 Q HN 0.819 nan 8.270 nan 0.000 0.396 33 F N 2.904 122.660 119.950 -0.323 0.000 2.740 33 F HA 0.305 4.826 4.527 -0.010 0.000 0.304 33 F C -0.359 175.298 175.800 -0.239 0.000 1.098 33 F CA -0.311 57.457 58.000 -0.386 0.000 1.258 33 F CB 0.223 38.881 39.000 -0.571 0.000 1.061 33 F HN 0.192 nan 8.300 nan 0.000 0.598 34 V N 0.344 119.850 119.914 -0.680 0.000 3.159 34 V HA 0.921 5.035 4.120 -0.009 0.000 0.308 34 V C -1.161 174.784 176.094 -0.248 0.000 1.190 34 V CA -1.196 60.884 62.300 -0.367 0.000 1.037 34 V CB 2.014 33.641 31.823 -0.327 0.000 1.060 34 V HN 0.581 nan 8.190 nan 0.000 0.437 35 R N 1.341 121.795 120.500 -0.077 0.000 2.680 35 R HA 0.824 5.158 4.340 -0.009 0.000 0.269 35 R C -2.018 174.352 176.300 0.117 0.000 1.026 35 R CA -0.551 55.535 56.100 -0.024 0.000 0.889 35 R CB 1.518 31.770 30.300 -0.081 0.000 1.241 35 R HN 1.003 nan 8.270 nan 0.000 0.463 36 F N 1.475 121.412 119.950 -0.022 0.000 2.561 36 F HA 0.534 5.055 4.527 -0.010 0.000 0.313 36 F C -1.486 174.315 175.800 0.002 0.000 1.126 36 F CA -0.617 57.403 58.000 0.033 0.000 0.918 36 F CB 2.314 41.395 39.000 0.137 0.000 1.199 36 F HN 0.722 nan 8.300 nan 0.000 0.444 37 D N 2.813 122.927 120.400 -0.477 0.000 2.549 37 D HA 0.165 4.800 4.640 -0.009 0.000 0.251 37 D C 0.600 176.637 176.300 -0.440 0.000 1.153 37 D CA -0.049 53.785 54.000 -0.277 0.000 0.861 37 D CB 2.167 42.856 40.800 -0.184 0.000 1.207 37 D HN 0.573 nan 8.370 nan 0.000 0.543 38 S N 2.622 118.289 115.700 -0.056 0.000 2.440 38 S HA -0.171 4.294 4.470 -0.009 0.000 0.238 38 S C 0.955 175.543 174.600 -0.021 0.000 1.010 38 S CA 0.897 59.142 58.200 0.075 0.000 0.972 38 S CB 0.086 63.496 63.200 0.349 0.000 0.774 38 S HN 0.387 nan 8.310 nan 0.000 0.501 39 D N 1.820 122.192 120.400 -0.047 0.000 2.349 39 D HA 0.424 5.058 4.640 -0.009 0.000 0.215 39 D C 0.818 177.068 176.300 -0.083 0.000 1.016 39 D CA 0.545 54.519 54.000 -0.042 0.000 0.870 39 D CB 0.143 40.931 40.800 -0.021 0.000 0.917 39 D HN 0.613 nan 8.370 nan 0.000 0.524 40 A N 0.169 122.898 122.820 -0.152 0.000 2.332 40 A HA 0.563 4.878 4.320 -0.009 0.000 0.258 40 A C 1.484 178.990 177.584 -0.131 0.000 1.087 40 A CA 0.266 52.211 52.037 -0.153 0.000 0.802 40 A CB 0.728 19.603 19.000 -0.209 0.000 1.042 40 A HN 0.111 nan 8.150 nan 0.000 0.489 41 A N 0.517 123.278 122.820 -0.098 0.000 1.929 41 A HA -0.012 4.303 4.320 -0.009 0.000 0.216 41 A C 2.367 179.912 177.584 -0.064 0.000 1.176 41 A CA 2.130 54.126 52.037 -0.067 0.000 0.628 41 A CB -1.019 17.948 19.000 -0.054 0.000 0.816 41 A HN 1.629 nan 8.150 nan 0.000 0.444 42 S N -1.582 114.066 115.700 -0.086 0.000 2.423 42 S HA -0.152 4.312 4.470 -0.009 0.000 0.231 42 S C 0.864 175.454 174.600 -0.016 0.000 1.014 42 S CA 1.106 59.272 58.200 -0.057 0.000 0.965 42 S CB -0.318 62.838 63.200 -0.074 0.000 0.785 42 S HN 0.522 nan 8.310 nan 0.000 0.495 43 Q N 0.557 120.324 119.800 -0.056 0.000 2.457 43 Q HA -0.142 4.193 4.340 -0.009 0.000 0.283 43 Q C -0.680 175.511 176.000 0.319 0.000 1.234 43 Q CA 0.990 56.845 55.803 0.088 0.000 0.877 43 Q CB -1.305 27.518 28.738 0.142 0.000 1.250 43 Q HN 0.665 nan 8.270 nan 0.000 0.481 44 R N -0.369 120.263 120.500 0.221 0.000 2.807 44 R HA 0.531 4.866 4.340 -0.009 0.000 0.276 44 R C 0.222 176.761 176.300 0.397 0.000 0.979 44 R CA -1.384 54.890 56.100 0.290 0.000 0.928 44 R CB 0.781 31.151 30.300 0.116 0.000 1.191 44 R HN 0.152 nan 8.270 nan 0.000 0.471 45 M N 1.775 121.626 119.600 0.418 0.000 2.238 45 M HA 0.061 4.535 4.480 -0.009 0.000 0.350 45 M C -0.471 175.976 176.300 0.245 0.000 1.321 45 M CA 1.100 56.641 55.300 0.403 0.000 1.097 45 M CB 0.273 33.095 32.600 0.370 0.000 1.713 45 M HN 0.346 nan 8.290 nan 0.000 0.455 46 E N 6.769 127.035 120.200 0.110 0.000 2.195 46 E HA 0.485 4.830 4.350 -0.009 0.000 0.271 46 E C -2.469 174.067 176.600 -0.106 0.000 0.923 46 E CA -2.125 54.196 56.400 -0.132 0.000 0.790 46 E CB 1.019 30.639 29.700 -0.134 0.000 1.155 46 E HN 0.479 nan 8.360 nan 0.000 0.402 47 P HA 0.092 nan 4.420 nan 0.000 0.271 47 P C -0.166 177.049 177.300 -0.141 0.000 1.216 47 P CA -0.201 62.838 63.100 -0.102 0.000 0.776 47 P CB 1.016 32.602 31.700 -0.190 0.000 0.881 48 R N 0.591 120.997 120.500 -0.156 0.000 2.541 48 R HA 0.421 4.756 4.340 -0.009 0.000 0.332 48 R C 0.056 176.223 176.300 -0.221 0.000 0.951 48 R CA -0.161 55.830 56.100 -0.181 0.000 1.136 48 R CB 0.868 31.056 30.300 -0.187 0.000 1.449 48 R HN 0.554 nan 8.270 nan 0.000 0.531 49 A N 1.043 123.658 122.820 -0.342 0.000 2.414 49 A HA 0.619 4.934 4.320 -0.009 0.000 0.306 49 A C -2.197 175.084 177.584 -0.504 0.000 1.054 49 A CA -1.352 50.375 52.037 -0.516 0.000 0.724 49 A CB 1.866 20.269 19.000 -0.994 0.000 1.267 49 A HN -0.195 nan 8.150 nan 0.000 0.418 50 P HA -0.138 nan 4.420 nan 0.000 0.218 50 P C 1.372 178.635 177.300 -0.062 0.000 1.148 50 P CA 1.427 64.451 63.100 -0.128 0.000 0.822 50 P CB -0.053 31.635 31.700 -0.020 0.000 0.784 51 W N -1.001 120.322 121.300 0.038 0.000 2.525 51 W HA 0.009 4.663 4.660 -0.010 0.000 0.259 51 W C 1.226 177.773 176.519 0.046 0.000 1.253 51 W CA 0.025 57.389 57.345 0.031 0.000 1.262 51 W CB -1.364 28.097 29.460 0.002 0.000 1.122 51 W HN -0.063 nan 8.180 nan 0.000 0.607 52 I N 1.698 122.168 120.570 -0.167 0.000 3.226 52 I HA -0.064 4.100 4.170 -0.009 0.000 0.277 52 I C 2.116 178.372 176.117 0.231 0.000 1.243 52 I CA 1.096 62.385 61.300 -0.020 0.000 1.459 52 I CB -0.306 37.602 38.000 -0.155 0.000 1.093 52 I HN -0.138 nan 8.210 nan 0.000 0.453 53 E N -0.119 120.194 120.200 0.189 0.000 2.338 53 E HA -0.221 4.123 4.350 -0.009 0.000 0.197 53 E C 1.876 178.622 176.600 0.244 0.000 1.007 53 E CA 0.595 57.144 56.400 0.248 0.000 0.849 53 E CB -0.048 29.706 29.700 0.090 0.000 0.774 53 E HN 0.618 nan 8.360 nan 0.000 0.506 54 Q N 0.679 120.594 119.800 0.191 0.000 2.226 54 Q HA -0.104 4.230 4.340 -0.009 0.000 0.204 54 Q C 0.254 176.347 176.000 0.156 0.000 0.975 54 Q CA 0.617 56.515 55.803 0.159 0.000 0.866 54 Q CB 0.075 28.901 28.738 0.147 0.000 0.915 54 Q HN 0.188 nan 8.270 nan 0.000 0.440 55 E N 0.771 121.055 120.200 0.140 0.000 2.392 55 E HA 0.152 4.497 4.350 -0.009 0.000 0.264 55 E C 0.171 176.895 176.600 0.207 0.000 1.024 55 E CA 0.152 56.561 56.400 0.015 0.000 0.903 55 E CB 0.662 30.038 29.700 -0.540 0.000 0.963 55 E HN 0.208 nan 8.360 nan 0.000 0.432 56 G N 2.369 111.277 108.800 0.179 0.000 2.580 56 G HA2 0.213 4.168 3.960 -0.009 0.000 0.278 56 G HA3 0.213 4.168 3.960 -0.009 0.000 0.278 56 G C -1.641 173.460 174.900 0.336 0.000 1.212 56 G CA -1.087 44.163 45.100 0.251 0.000 0.939 56 G HN 0.276 nan 8.290 nan 0.000 0.513 57 P HA -0.122 nan 4.420 nan 0.000 0.217 57 P C 1.341 178.794 177.300 0.256 0.000 1.148 57 P CA 1.458 64.757 63.100 0.331 0.000 0.828 57 P CB 0.196 32.022 31.700 0.211 0.000 0.783 58 E N -1.566 118.747 120.200 0.188 0.000 2.077 58 E HA -0.232 4.112 4.350 -0.009 0.000 0.193 58 E C 1.995 178.655 176.600 0.099 0.000 0.989 58 E CA 1.034 57.514 56.400 0.134 0.000 0.800 58 E CB -1.539 28.236 29.700 0.125 0.000 0.746 58 E HN 0.328 nan 8.360 nan 0.000 0.452 59 Y N 0.168 120.442 120.300 -0.043 0.000 2.097 59 Y HA -0.281 4.263 4.550 -0.010 0.000 0.282 59 Y C 1.729 177.464 175.900 -0.275 0.000 1.152 59 Y CA 1.834 59.798 58.100 -0.227 0.000 1.136 59 Y CB -0.445 37.787 38.460 -0.380 0.000 0.975 59 Y HN 0.062 nan 8.280 nan 0.000 0.498 60 W N 0.651 122.051 121.300 0.167 0.000 2.358 60 W HA -0.178 4.476 4.660 -0.010 0.000 0.303 60 W C 2.198 178.706 176.519 -0.017 0.000 1.208 60 W CA 0.997 58.379 57.345 0.061 0.000 1.274 60 W CB -0.476 29.063 29.460 0.131 0.000 1.138 60 W HN 0.066 nan 8.180 nan 0.000 0.515 61 D N -0.422 120.087 120.400 0.182 0.000 2.097 61 D HA -0.131 4.503 4.640 -0.009 0.000 0.195 61 D C 2.408 178.702 176.300 -0.009 0.000 0.989 61 D CA 1.898 55.950 54.000 0.088 0.000 0.827 61 D CB -1.121 39.727 40.800 0.080 0.000 0.966 61 D HN 0.216 nan 8.370 nan 0.000 0.456 62 G N 0.723 109.476 108.800 -0.079 0.000 2.403 62 G HA2 -0.198 3.756 3.960 -0.009 0.000 0.216 62 G HA3 -0.198 3.756 3.960 -0.009 0.000 0.216 62 G C 1.527 176.288 174.900 -0.231 0.000 1.154 62 G CA 0.365 45.376 45.100 -0.148 0.000 0.784 62 G HN 0.122 nan 8.290 nan 0.000 0.538 63 E N 0.674 120.665 120.200 -0.348 0.000 2.072 63 E HA -0.075 4.270 4.350 -0.009 0.000 0.191 63 E C 2.766 179.255 176.600 -0.185 0.000 0.985 63 E CA 1.218 57.406 56.400 -0.353 0.000 0.801 63 E CB -0.845 28.522 29.700 -0.554 0.000 0.750 63 E HN 0.306 nan 8.360 nan 0.000 0.452 64 T N 1.496 116.008 114.554 -0.070 0.000 2.684 64 T HA -0.197 4.148 4.350 -0.009 0.000 0.267 64 T C 1.955 176.577 174.700 -0.130 0.000 1.036 64 T CA 1.704 63.782 62.100 -0.037 0.000 1.148 64 T CB -0.160 68.757 68.868 0.082 0.000 0.863 64 T HN 0.190 nan 8.240 nan 0.000 0.436 65 R N 1.230 121.667 120.500 -0.105 0.000 2.080 65 R HA -0.124 4.211 4.340 -0.009 0.000 0.236 65 R C 2.328 178.534 176.300 -0.157 0.000 1.137 65 R CA 1.686 57.718 56.100 -0.113 0.000 0.943 65 R CB -0.149 30.101 30.300 -0.083 0.000 0.846 65 R HN 0.310 nan 8.270 nan 0.000 0.431 66 K N -0.083 120.212 120.400 -0.175 0.000 2.063 66 K HA -0.127 4.187 4.320 -0.009 0.000 0.208 66 K C 2.039 178.493 176.600 -0.244 0.000 1.048 66 K CA 1.521 57.702 56.287 -0.176 0.000 0.928 66 K CB -0.281 32.093 32.500 -0.209 0.000 0.713 66 K HN 0.106 nan 8.250 nan 0.000 0.442 67 V N 1.678 121.375 119.914 -0.361 0.000 2.515 67 V HA -0.219 3.895 4.120 -0.009 0.000 0.250 67 V C 1.772 177.567 176.094 -0.499 0.000 1.058 67 V CA 1.692 63.729 62.300 -0.438 0.000 1.064 67 V CB -0.182 31.426 31.823 -0.359 0.000 0.675 67 V HN 0.259 nan 8.190 nan 0.000 0.461 68 K N -0.125 119.983 120.400 -0.486 0.000 2.148 68 K HA -0.019 4.296 4.320 -0.009 0.000 0.204 68 K C 2.218 178.621 176.600 -0.328 0.000 1.050 68 K CA 1.240 57.264 56.287 -0.439 0.000 0.942 68 K CB -0.323 32.008 32.500 -0.281 0.000 0.724 68 K HN 0.537 nan 8.250 nan 0.000 0.446 69 A N 0.989 123.674 122.820 -0.225 0.000 1.898 69 A HA -0.186 4.129 4.320 -0.009 0.000 0.216 69 A C 1.651 179.117 177.584 -0.197 0.000 1.181 69 A CA 1.478 53.414 52.037 -0.167 0.000 0.620 69 A CB -0.674 18.261 19.000 -0.109 0.000 0.819 69 A HN 0.242 nan 8.150 nan 0.000 0.442 70 H N -0.458 118.369 119.070 -0.405 0.000 2.319 70 H HA -0.111 4.439 4.556 -0.010 0.000 0.299 70 H C 2.658 177.559 175.328 -0.712 0.000 1.092 70 H CA 1.744 57.488 56.048 -0.507 0.000 1.302 70 H CB -0.434 29.007 29.762 -0.536 0.000 1.373 70 H HN 0.502 nan 8.280 nan 0.000 0.497 71 S N -0.344 114.799 115.700 -0.928 0.000 2.370 71 S HA -0.208 4.256 4.470 -0.009 0.000 0.226 71 S C 2.033 176.360 174.600 -0.455 0.000 1.033 71 S CA 1.340 58.821 58.200 -1.199 0.000 1.011 71 S CB -0.028 62.474 63.200 -1.164 0.000 0.852 71 S HN 0.367 nan 8.310 nan 0.000 0.457 72 Q N 0.342 119.959 119.800 -0.305 0.000 2.123 72 Q HA -0.016 4.318 4.340 -0.009 0.000 0.199 72 Q C 2.401 178.351 176.000 -0.083 0.000 0.966 72 Q CA 1.597 57.309 55.803 -0.151 0.000 0.845 72 Q CB -1.346 27.315 28.738 -0.129 0.000 0.907 72 Q HN 0.569 nan 8.270 nan 0.000 0.439 73 T N 0.607 115.106 114.554 -0.092 0.000 2.684 73 T HA -0.165 4.180 4.350 -0.009 0.000 0.267 73 T C 1.653 176.423 174.700 0.117 0.000 1.036 73 T CA 1.375 63.467 62.100 -0.015 0.000 1.148 73 T CB -0.364 68.473 68.868 -0.052 0.000 0.863 73 T HN 0.469 nan 8.240 nan 0.000 0.436 74 H N 0.338 119.398 119.070 -0.016 0.000 2.352 74 H HA -0.061 4.489 4.556 -0.009 0.000 0.299 74 H C 2.789 178.155 175.328 0.065 0.000 1.097 74 H CA 1.341 57.449 56.048 0.100 0.000 1.311 74 H CB 0.027 29.897 29.762 0.180 0.000 1.377 74 H HN 0.188 nan 8.280 nan 0.000 0.504 75 R N 1.065 121.647 120.500 0.135 0.000 2.080 75 R HA -0.135 4.200 4.340 -0.009 0.000 0.236 75 R C 2.283 178.602 176.300 0.031 0.000 1.137 75 R CA 1.699 57.842 56.100 0.072 0.000 0.943 75 R CB -0.347 29.969 30.300 0.026 0.000 0.846 75 R HN 0.080 nan 8.270 nan 0.000 0.431 76 V N 1.899 121.817 119.914 0.007 0.000 2.287 76 V HA -0.262 3.853 4.120 -0.009 0.000 0.248 76 V C 1.852 177.912 176.094 -0.057 0.000 1.053 76 V CA 2.210 64.492 62.300 -0.030 0.000 1.027 76 V CB -0.637 31.165 31.823 -0.036 0.000 0.646 76 V HN 0.386 nan 8.190 nan 0.000 0.447 77 D N 0.214 120.597 120.400 -0.029 0.000 2.133 77 D HA -0.170 4.464 4.640 -0.009 0.000 0.195 77 D C 2.119 178.335 176.300 -0.140 0.000 0.997 77 D CA 1.302 55.257 54.000 -0.076 0.000 0.840 77 D CB -0.402 40.419 40.800 0.035 0.000 0.947 77 D HN 0.356 nan 8.370 nan 0.000 0.452 78 L N 0.377 121.571 121.223 -0.049 0.000 2.042 78 L HA -0.124 4.211 4.340 -0.009 0.000 0.210 78 L C 2.557 179.373 176.870 -0.090 0.000 1.076 78 L CA 1.578 56.401 54.840 -0.029 0.000 0.749 78 L CB -0.635 41.472 42.059 0.081 0.000 0.893 78 L HN 0.108 nan 8.230 nan 0.000 0.432 79 G N -1.306 107.440 108.800 -0.090 0.000 2.394 79 G HA2 -0.189 3.766 3.960 -0.009 0.000 0.215 79 G HA3 -0.189 3.766 3.960 -0.009 0.000 0.215 79 G C 1.574 176.349 174.900 -0.209 0.000 1.165 79 G CA 1.062 46.096 45.100 -0.110 0.000 0.784 79 G HN 0.281 nan 8.290 nan 0.000 0.535 80 T N 1.519 115.899 114.554 -0.291 0.000 2.746 80 T HA -0.057 4.287 4.350 -0.009 0.000 0.267 80 T C 2.415 176.660 174.700 -0.759 0.000 1.039 80 T CA 0.975 62.765 62.100 -0.517 0.000 1.142 80 T CB -0.203 68.344 68.868 -0.536 0.000 0.866 80 T HN 0.137 nan 8.240 nan 0.000 0.444 81 L N 0.275 121.128 121.223 -0.617 0.000 2.109 81 L HA 0.034 4.368 4.340 -0.009 0.000 0.207 81 L C 2.831 179.523 176.870 -0.296 0.000 1.086 81 L CA 1.010 55.487 54.840 -0.606 0.000 0.760 81 L CB -0.445 40.995 42.059 -1.033 0.000 0.910 81 L HN 0.126 nan 8.230 nan 0.000 0.437 82 R N 0.329 120.687 120.500 -0.235 0.000 2.091 82 R HA -0.166 4.168 4.340 -0.009 0.000 0.238 82 R C 2.254 178.525 176.300 -0.049 0.000 1.136 82 R CA 1.636 57.678 56.100 -0.096 0.000 0.959 82 R CB -0.531 29.716 30.300 -0.088 0.000 0.856 82 R HN 0.399 nan 8.270 nan 0.000 0.437 83 G N -0.288 108.435 108.800 -0.128 0.000 2.421 83 G HA2 -0.271 3.684 3.960 -0.009 0.000 0.216 83 G HA3 -0.271 3.684 3.960 -0.009 0.000 0.216 83 G C 0.983 175.877 174.900 -0.010 0.000 1.171 83 G CA 0.713 45.759 45.100 -0.090 0.000 0.775 83 G HN 0.297 nan 8.290 nan 0.000 0.543 84 Y N -0.062 120.132 120.300 -0.175 0.000 2.165 84 Y HA -0.050 4.494 4.550 -0.010 0.000 0.286 84 Y C 2.041 177.726 175.900 -0.359 0.000 1.155 84 Y CA 0.176 58.086 58.100 -0.317 0.000 1.164 84 Y CB -0.817 37.341 38.460 -0.503 0.000 0.978 84 Y HN 0.308 nan 8.280 nan 0.000 0.513 85 Y N 0.416 120.795 120.300 0.132 0.000 2.532 85 Y HA 0.147 4.692 4.550 -0.008 0.000 0.283 85 Y C 0.319 176.260 175.900 0.069 0.000 1.181 85 Y CA -0.760 57.404 58.100 0.107 0.000 1.256 85 Y CB -0.877 37.672 38.460 0.148 0.000 1.112 85 Y HN 0.082 nan 8.280 nan 0.000 0.521 86 N N 1.573 120.356 118.700 0.138 0.000 2.699 86 N HA -0.247 4.488 4.740 -0.009 0.000 0.256 86 N C -0.575 174.996 175.510 0.102 0.000 0.993 86 N CA 0.850 53.957 53.050 0.094 0.000 0.759 86 N CB -1.101 37.433 38.487 0.078 0.000 0.906 86 N HN 0.575 nan 8.380 nan 0.000 0.541 87 Q N -0.344 119.514 119.800 0.098 0.000 2.204 87 Q HA 0.529 4.863 4.340 -0.009 0.000 0.254 87 Q C 0.637 176.683 176.000 0.076 0.000 0.981 87 Q CA -0.727 55.131 55.803 0.092 0.000 0.897 87 Q CB 1.249 30.023 28.738 0.059 0.000 1.273 87 Q HN 0.426 nan 8.270 nan 0.000 0.464 88 S N -0.083 115.676 115.700 0.098 0.000 2.681 88 S HA 0.174 4.639 4.470 -0.009 0.000 0.270 88 S C 0.560 175.219 174.600 0.099 0.000 1.209 88 S CA -0.601 57.649 58.200 0.082 0.000 0.988 88 S CB 0.861 64.105 63.200 0.073 0.000 1.006 88 S HN 0.598 nan 8.310 nan 0.000 0.558 89 E N 0.083 120.327 120.200 0.074 0.000 2.435 89 E HA 0.083 4.428 4.350 -0.009 0.000 0.195 89 E C 1.964 178.612 176.600 0.080 0.000 1.029 89 E CA 0.695 57.140 56.400 0.074 0.000 0.865 89 E CB -0.245 29.484 29.700 0.048 0.000 0.833 89 E HN 0.739 nan 8.360 nan 0.000 0.510 90 A N 1.209 124.072 122.820 0.073 0.000 1.929 90 A HA 0.086 4.400 4.320 -0.009 0.000 0.216 90 A C 1.551 179.159 177.584 0.040 0.000 1.176 90 A CA 1.132 53.199 52.037 0.050 0.000 0.628 90 A CB -0.392 18.630 19.000 0.037 0.000 0.816 90 A HN 0.187 nan 8.150 nan 0.000 0.444 91 G N -0.736 108.099 108.800 0.058 0.000 2.476 91 G HA2 0.425 4.380 3.960 -0.009 0.000 0.286 91 G HA3 0.425 4.380 3.960 -0.009 0.000 0.286 91 G C -0.113 174.731 174.900 -0.094 0.000 1.177 91 G CA 0.338 45.410 45.100 -0.046 0.000 0.870 91 G HN 0.262 nan 8.290 nan 0.000 0.528 92 S N -0.020 115.549 115.700 -0.220 0.000 2.562 92 S HA 0.515 4.980 4.470 -0.009 0.000 0.275 92 S C -0.411 173.926 174.600 -0.438 0.000 1.281 92 S CA -0.677 57.418 58.200 -0.174 0.000 1.045 92 S CB 0.248 63.385 63.200 -0.104 0.000 0.962 92 S HN 0.583 nan 8.310 nan 0.000 0.503 93 H N 1.312 120.382 119.070 -0.000 0.000 2.946 93 H HA 0.473 5.023 4.556 -0.010 0.000 0.365 93 H C -0.808 174.511 175.328 -0.014 0.000 1.197 93 H CA -0.615 55.404 56.048 -0.048 0.000 1.131 93 H CB 1.926 31.700 29.762 0.020 0.000 1.849 93 H HN 0.533 nan 8.280 nan 0.000 0.555 94 T N 1.790 116.370 114.554 0.042 0.000 2.861 94 T HA 0.419 4.763 4.350 -0.009 0.000 0.287 94 T C -0.183 174.549 174.700 0.054 0.000 1.003 94 T CA -0.811 61.311 62.100 0.035 0.000 0.977 94 T CB 1.652 70.503 68.868 -0.029 0.000 0.996 94 T HN 0.457 nan 8.240 nan 0.000 0.448 95 V N 1.154 121.095 119.914 0.044 0.000 2.604 95 V HA 0.779 4.894 4.120 -0.009 0.000 0.305 95 V C -1.016 175.013 176.094 -0.108 0.000 1.043 95 V CA -0.914 61.302 62.300 -0.141 0.000 0.888 95 V CB 1.743 33.388 31.823 -0.296 0.000 0.995 95 V HN 0.869 nan 8.190 nan 0.000 0.429 96 Q N 2.698 122.388 119.800 -0.184 0.000 2.356 96 Q HA 0.662 4.996 4.340 -0.009 0.000 0.270 96 Q C -0.981 175.061 176.000 0.069 0.000 1.058 96 Q CA -0.667 55.164 55.803 0.047 0.000 0.802 96 Q CB 3.274 32.058 28.738 0.076 0.000 1.303 96 Q HN 0.850 nan 8.270 nan 0.000 0.444 97 R N 2.609 123.339 120.500 0.382 0.000 2.575 97 R HA 0.580 4.915 4.340 -0.009 0.000 0.293 97 R C -1.650 174.918 176.300 0.447 0.000 0.983 97 R CA -0.573 55.840 56.100 0.522 0.000 0.887 97 R CB 1.540 32.311 30.300 0.785 0.000 1.184 97 R HN 0.570 nan 8.270 nan 0.000 0.445 98 M N 5.546 125.306 119.600 0.266 0.000 2.327 98 M HA 0.336 4.811 4.480 -0.009 0.000 0.298 98 M C -2.007 174.395 176.300 0.170 0.000 1.065 98 M CA -0.661 54.665 55.300 0.044 0.000 0.916 98 M CB 1.683 34.243 32.600 -0.066 0.000 1.630 98 M HN 0.735 nan 8.290 nan 0.000 0.442 99 Y N 1.860 122.284 120.300 0.206 0.000 2.644 99 Y HA 0.967 5.511 4.550 -0.009 0.000 0.338 99 Y C -0.439 175.641 175.900 0.300 0.000 1.119 99 Y CA -0.571 57.709 58.100 0.299 0.000 1.060 99 Y CB 1.126 39.781 38.460 0.326 0.000 1.294 99 Y HN 0.930 nan 8.280 nan 0.000 0.472 100 G N -0.836 108.191 108.800 0.378 0.000 2.341 100 G HA2 0.450 4.404 3.960 -0.009 0.000 0.293 100 G HA3 0.450 4.404 3.960 -0.009 0.000 0.293 100 G C -1.745 172.850 174.900 -0.509 0.000 1.298 100 G CA -0.499 44.682 45.100 0.135 0.000 0.868 100 G HN 1.609 nan 8.290 nan 0.000 0.540 101 c N -0.670 117.807 118.600 -0.205 0.000 2.712 101 c HA 0.877 5.441 4.570 -0.009 0.000 0.308 101 c C -1.101 173.003 174.090 0.024 0.000 1.201 101 c CA -1.301 54.933 56.329 -0.158 0.000 1.554 101 c CB 1.579 44.116 42.510 0.045 0.000 2.117 101 c HN 0.702 nan 8.230 nan 0.000 0.480 102 D N 1.415 121.832 120.400 0.028 0.000 2.163 102 D HA 0.625 5.260 4.640 -0.009 0.000 0.248 102 D C 0.030 176.298 176.300 -0.053 0.000 1.035 102 D CA -0.072 53.955 54.000 0.046 0.000 0.872 102 D CB 2.035 42.874 40.800 0.066 0.000 1.183 102 D HN 0.858 nan 8.370 nan 0.000 0.445 103 V N -1.212 118.702 119.914 0.001 0.000 2.864 103 V HA 0.955 5.070 4.120 -0.009 0.000 0.314 103 V C 0.598 176.716 176.094 0.039 0.000 1.073 103 V CA -0.797 61.515 62.300 0.020 0.000 0.956 103 V CB 1.555 33.421 31.823 0.072 0.000 1.023 103 V HN 0.488 nan 8.190 nan 0.000 0.435 104 G N 1.228 110.067 108.800 0.065 0.000 2.510 104 G HA2 0.395 4.349 3.960 -0.009 0.000 0.280 104 G HA3 0.395 4.349 3.960 -0.009 0.000 0.280 104 G C 0.794 175.794 174.900 0.165 0.000 1.386 104 G CA 0.106 45.245 45.100 0.065 0.000 1.047 104 G HN 0.980 nan 8.290 nan 0.000 0.527 105 S N 0.353 116.127 115.700 0.123 0.000 2.442 105 S HA -0.125 4.340 4.470 -0.009 0.000 0.236 105 S C 1.695 176.420 174.600 0.208 0.000 1.007 105 S CA 1.624 59.928 58.200 0.174 0.000 0.965 105 S CB -0.211 63.033 63.200 0.073 0.000 0.773 105 S HN 0.753 nan 8.310 nan 0.000 0.504 106 D N -1.016 119.476 120.400 0.154 0.000 2.349 106 D HA -0.071 4.564 4.640 -0.009 0.000 0.224 106 D C -0.169 176.253 176.300 0.204 0.000 1.029 106 D CA -0.147 53.903 54.000 0.082 0.000 0.879 106 D CB -0.569 40.259 40.800 0.047 0.000 0.906 106 D HN 0.378 nan 8.370 nan 0.000 0.528 107 W N 0.650 121.978 121.300 0.047 0.000 3.834 107 W HA -0.249 4.406 4.660 -0.009 0.000 0.320 107 W C -0.284 176.261 176.519 0.043 0.000 1.201 107 W CA -0.532 56.844 57.345 0.053 0.000 0.701 107 W CB -2.725 26.752 29.460 0.028 0.000 2.264 107 W HN 0.093 nan 8.180 nan 0.000 1.413 108 R N 0.019 120.660 120.500 0.235 0.000 2.536 108 R HA 0.495 4.829 4.340 -0.009 0.000 0.279 108 R C 0.356 176.757 176.300 0.169 0.000 1.001 108 R CA -1.249 54.960 56.100 0.181 0.000 1.027 108 R CB 0.585 30.968 30.300 0.139 0.000 1.096 108 R HN -0.148 nan 8.270 nan 0.000 0.502 109 F N 2.426 122.406 119.950 0.050 0.000 2.579 109 F HA -0.174 4.349 4.527 -0.008 0.000 0.397 109 F C 0.272 176.096 175.800 0.041 0.000 1.027 109 F CA 0.884 58.904 58.000 0.032 0.000 1.217 109 F CB 0.372 39.377 39.000 0.010 0.000 0.986 109 F HN 0.440 nan 8.300 nan 0.000 0.551 110 L N 4.735 125.499 121.223 -0.765 0.000 2.586 110 L HA 0.335 4.669 4.340 -0.009 0.000 0.204 110 L C 0.514 176.808 176.870 -0.960 0.000 1.053 110 L CA -0.022 54.445 54.840 -0.623 0.000 0.856 110 L CB 0.256 42.151 42.059 -0.272 0.000 1.192 110 L HN 0.505 nan 8.230 nan 0.000 0.484 111 R N -0.895 118.959 120.500 -1.076 0.000 2.604 111 R HA 0.496 4.831 4.340 -0.009 0.000 0.270 111 R C -1.131 175.032 176.300 -0.229 0.000 1.052 111 R CA -0.343 55.471 56.100 -0.477 0.000 0.902 111 R CB 2.241 32.513 30.300 -0.047 0.000 1.233 111 R HN 0.108 nan 8.270 nan 0.000 0.455 112 G N 1.637 110.520 108.800 0.138 0.000 2.533 112 G HA2 0.728 4.683 3.960 -0.009 0.000 0.304 112 G HA3 0.728 4.683 3.960 -0.009 0.000 0.304 112 G C -1.681 173.278 174.900 0.099 0.000 1.263 112 G CA -0.481 44.654 45.100 0.058 0.000 0.964 112 G HN 0.480 nan 8.290 nan 0.000 0.479 113 Y N -1.049 119.406 120.300 0.258 0.000 2.581 113 Y HA 0.751 5.299 4.550 -0.004 0.000 0.337 113 Y C -0.974 175.152 175.900 0.376 0.000 1.108 113 Y CA -1.503 56.749 58.100 0.253 0.000 1.033 113 Y CB 2.003 40.577 38.460 0.189 0.000 1.318 113 Y HN 0.686 nan 8.280 nan 0.000 0.459 114 H N 2.615 121.946 119.070 0.435 0.000 3.287 114 H HA 0.294 4.845 4.556 -0.009 0.000 0.330 114 H C -1.891 173.738 175.328 0.501 0.000 1.064 114 H CA -0.441 55.890 56.048 0.470 0.000 1.544 114 H CB 1.628 31.601 29.762 0.353 0.000 1.918 114 H HN 1.012 nan 8.280 nan 0.000 0.477 115 Q N 3.835 123.846 119.800 0.351 0.000 2.433 115 Q HA 0.481 4.816 4.340 -0.009 0.000 0.279 115 Q C -1.756 174.510 176.000 0.443 0.000 1.105 115 Q CA -1.269 54.793 55.803 0.432 0.000 0.815 115 Q CB 3.271 32.211 28.738 0.336 0.000 1.403 115 Q HN 0.423 nan 8.270 nan 0.000 0.435 116 Y N -0.263 120.237 120.300 0.333 0.000 2.479 116 Y HA 0.682 5.227 4.550 -0.008 0.000 0.338 116 Y C -1.860 174.231 175.900 0.317 0.000 1.055 116 Y CA -0.401 57.894 58.100 0.325 0.000 1.023 116 Y CB 2.425 41.140 38.460 0.426 0.000 1.287 116 Y HN 0.994 nan 8.280 nan 0.000 0.447 117 A N 4.171 126.924 122.820 -0.113 0.000 2.475 117 A HA 0.694 5.009 4.320 -0.009 0.000 0.301 117 A C -2.634 174.864 177.584 -0.143 0.000 1.059 117 A CA -0.605 51.430 52.037 -0.004 0.000 0.710 117 A CB 1.319 20.343 19.000 0.040 0.000 1.288 117 A HN 0.668 nan 8.150 nan 0.000 0.408 118 Y N 1.187 121.406 120.300 -0.136 0.000 2.361 118 Y HA 0.444 4.989 4.550 -0.008 0.000 0.337 118 Y C -0.136 175.706 175.900 -0.095 0.000 0.965 118 Y CA -0.997 57.000 58.100 -0.172 0.000 1.091 118 Y CB 1.279 39.625 38.460 -0.190 0.000 1.182 118 Y HN 0.886 nan 8.280 nan 0.000 0.450 119 D N 4.400 124.485 120.400 -0.525 0.000 2.737 119 D HA -0.199 4.435 4.640 -0.009 0.000 0.233 119 D C 1.177 177.358 176.300 -0.198 0.000 1.155 119 D CA 2.047 55.801 54.000 -0.410 0.000 0.667 119 D CB -1.132 39.329 40.800 -0.565 0.000 1.060 119 D HN 1.282 nan 8.370 nan 0.000 0.427 120 G N -0.829 107.903 108.800 -0.114 0.000 2.159 120 G HA2 -0.353 3.602 3.960 -0.009 0.000 0.256 120 G HA3 -0.353 3.602 3.960 -0.009 0.000 0.256 120 G C 0.183 175.074 174.900 -0.015 0.000 0.977 120 G CA 0.664 45.734 45.100 -0.050 0.000 0.652 120 G HN 0.492 nan 8.290 nan 0.000 0.531 121 K N 0.729 121.129 120.400 -0.001 0.000 2.270 121 K HA 0.436 4.751 4.320 -0.009 0.000 0.255 121 K C -0.761 175.912 176.600 0.121 0.000 0.936 121 K CA -1.155 55.160 56.287 0.048 0.000 0.809 121 K CB 1.321 33.841 32.500 0.034 0.000 1.131 121 K HN 0.025 nan 8.250 nan 0.000 0.427 122 D N 1.888 122.365 120.400 0.129 0.000 2.772 122 D HA -0.168 4.466 4.640 -0.009 0.000 0.227 122 D C -0.013 176.440 176.300 0.255 0.000 1.114 122 D CA 0.888 54.995 54.000 0.178 0.000 0.832 122 D CB 0.188 41.069 40.800 0.134 0.000 1.154 122 D HN 0.483 nan 8.370 nan 0.000 0.514 123 Y N 3.221 123.633 120.300 0.186 0.000 2.488 123 Y HA 0.388 4.931 4.550 -0.011 0.000 0.262 123 Y C 0.375 176.385 175.900 0.183 0.000 1.108 123 Y CA 0.155 58.384 58.100 0.215 0.000 1.299 123 Y CB 0.519 39.160 38.460 0.301 0.000 1.231 123 Y HN 0.434 nan 8.280 nan 0.000 0.507 124 I N 0.614 121.346 120.570 0.270 0.000 2.827 124 I HA 0.656 4.820 4.170 -0.009 0.000 0.298 124 I C -1.773 174.622 176.117 0.462 0.000 1.235 124 I CA -0.983 60.424 61.300 0.178 0.000 1.021 124 I CB 2.043 39.978 38.000 -0.108 0.000 1.259 124 I HN 0.210 nan 8.210 nan 0.000 0.427 125 A N 6.051 129.176 122.820 0.508 0.000 2.515 125 A HA 0.668 4.983 4.320 -0.009 0.000 0.298 125 A C -1.725 176.225 177.584 0.611 0.000 1.059 125 A CA -0.538 51.844 52.037 0.575 0.000 0.698 125 A CB 1.618 20.839 19.000 0.369 0.000 1.289 125 A HN 0.612 nan 8.150 nan 0.000 0.404 126 L N 1.493 123.001 121.223 0.476 0.000 2.416 126 L HA 0.313 4.647 4.340 -0.009 0.000 0.272 126 L C 0.564 177.446 176.870 0.020 0.000 1.161 126 L CA 0.561 55.351 54.840 -0.084 0.000 0.845 126 L CB 0.158 42.085 42.059 -0.221 0.000 1.119 126 L HN 0.738 nan 8.230 nan 0.000 0.464 127 K N 2.922 123.272 120.400 -0.085 0.000 2.149 127 K HA 0.060 4.375 4.320 -0.009 0.000 0.245 127 K C 0.969 177.578 176.600 0.015 0.000 1.024 127 K CA -0.151 56.134 56.287 -0.002 0.000 0.899 127 K CB 0.466 32.955 32.500 -0.019 0.000 1.038 127 K HN 0.651 nan 8.250 nan 0.000 0.496 128 E N 1.009 121.241 120.200 0.053 0.000 2.118 128 E HA -0.233 4.112 4.350 -0.009 0.000 0.195 128 E C 1.128 177.774 176.600 0.077 0.000 0.992 128 E CA 1.716 58.165 56.400 0.081 0.000 0.804 128 E CB 0.073 29.816 29.700 0.072 0.000 0.741 128 E HN 0.569 nan 8.360 nan 0.000 0.458 129 D N 0.057 120.477 120.400 0.034 0.000 2.348 129 D HA -0.165 4.469 4.640 -0.009 0.000 0.216 129 D C 0.988 177.284 176.300 -0.007 0.000 0.970 129 D CA 0.385 54.401 54.000 0.026 0.000 0.889 129 D CB -0.366 40.437 40.800 0.005 0.000 0.912 129 D HN 0.288 nan 8.370 nan 0.000 0.524 130 L N -1.600 119.593 121.223 -0.049 0.000 4.040 130 L HA -0.282 4.052 4.340 -0.009 0.000 0.410 130 L C 1.014 177.771 176.870 -0.188 0.000 1.187 130 L CA 0.497 55.260 54.840 -0.129 0.000 0.956 130 L CB -1.858 40.163 42.059 -0.063 0.000 2.022 130 L HN 0.146 nan 8.230 nan 0.000 0.897 131 R N -0.774 119.618 120.500 -0.179 0.000 2.419 131 R HA 0.233 4.568 4.340 -0.009 0.000 0.235 131 R C 0.730 176.914 176.300 -0.193 0.000 0.899 131 R CA 0.765 56.777 56.100 -0.148 0.000 1.048 131 R CB 1.011 31.273 30.300 -0.065 0.000 1.182 131 R HN 0.551 nan 8.270 nan 0.000 0.544 132 S N -1.365 114.156 115.700 -0.297 0.000 2.705 132 S HA 0.565 5.030 4.470 -0.009 0.000 0.280 132 S C -1.629 172.727 174.600 -0.407 0.000 1.174 132 S CA -1.013 57.035 58.200 -0.254 0.000 0.823 132 S CB 1.316 64.486 63.200 -0.051 0.000 1.162 132 S HN 0.188 nan 8.310 nan 0.000 0.487 133 W N 0.052 121.385 121.300 0.055 0.000 2.844 133 W HA 0.609 5.263 4.660 -0.011 0.000 0.340 133 W C -0.775 175.757 176.519 0.022 0.000 1.093 133 W CA -0.580 56.804 57.345 0.064 0.000 1.212 133 W CB 2.259 31.757 29.460 0.064 0.000 1.422 133 W HN 0.592 nan 8.180 nan 0.000 0.515 134 T N 2.643 117.377 114.554 0.299 0.000 2.770 134 T HA 0.606 4.951 4.350 -0.009 0.000 0.297 134 T C -0.303 174.460 174.700 0.104 0.000 0.997 134 T CA -0.402 61.793 62.100 0.158 0.000 0.949 134 T CB 0.526 69.479 68.868 0.141 0.000 0.941 134 T HN 0.471 nan 8.240 nan 0.000 0.457 135 A N 2.269 125.087 122.820 -0.003 0.000 2.271 135 A HA 0.755 5.070 4.320 -0.009 0.000 0.317 135 A C 1.294 178.814 177.584 -0.106 0.000 1.245 135 A CA -0.664 51.289 52.037 -0.139 0.000 0.857 135 A CB 0.582 19.436 19.000 -0.243 0.000 1.175 135 A HN 0.905 nan 8.150 nan 0.000 0.512 136 A N 2.309 125.067 122.820 -0.105 0.000 1.968 136 A HA 0.250 4.565 4.320 -0.009 0.000 0.217 136 A C 0.813 178.379 177.584 -0.029 0.000 1.169 136 A CA 1.815 53.835 52.037 -0.028 0.000 0.638 136 A CB -0.283 18.733 19.000 0.027 0.000 0.812 136 A HN 0.914 nan 8.150 nan 0.000 0.446 137 D N -4.304 116.051 120.400 -0.076 0.000 2.752 137 D HA 0.328 4.962 4.640 -0.009 0.000 0.313 137 D C 0.448 176.673 176.300 -0.126 0.000 1.225 137 D CA -0.664 53.312 54.000 -0.041 0.000 0.976 137 D CB -0.140 40.704 40.800 0.075 0.000 1.443 137 D HN -0.158 nan 8.370 nan 0.000 0.515 138 M N 0.142 119.677 119.600 -0.109 0.000 2.229 138 M HA 0.126 4.600 4.480 -0.009 0.000 0.264 138 M C 1.990 178.119 176.300 -0.286 0.000 1.063 138 M CA 1.486 56.686 55.300 -0.167 0.000 1.114 138 M CB -1.624 30.904 32.600 -0.121 0.000 1.387 138 M HN 0.673 nan 8.290 nan 0.000 0.420 139 A N 0.553 123.179 122.820 -0.323 0.000 1.851 139 A HA -0.059 4.255 4.320 -0.009 0.000 0.216 139 A C 2.453 179.758 177.584 -0.466 0.000 1.195 139 A CA 2.437 54.168 52.037 -0.509 0.000 0.622 139 A CB -1.135 17.589 19.000 -0.460 0.000 0.831 139 A HN 0.457 nan 8.150 nan 0.000 0.444 140 A N -1.173 121.329 122.820 -0.529 0.000 1.978 140 A HA -0.238 4.077 4.320 -0.009 0.000 0.220 140 A C 2.137 179.359 177.584 -0.604 0.000 1.170 140 A CA 2.203 53.691 52.037 -0.914 0.000 0.636 140 A CB -0.535 17.860 19.000 -1.008 0.000 0.810 140 A HN 0.616 nan 8.150 nan 0.000 0.448 141 Q N -0.781 118.751 119.800 -0.447 0.000 2.119 141 Q HA -0.110 4.225 4.340 -0.009 0.000 0.201 141 Q C 2.047 177.773 176.000 -0.456 0.000 0.972 141 Q CA 2.230 57.777 55.803 -0.427 0.000 0.847 141 Q CB -0.568 27.998 28.738 -0.287 0.000 0.903 141 Q HN 0.573 nan 8.270 nan 0.000 0.433 142 T N -0.373 113.960 114.554 -0.369 0.000 2.746 142 T HA -0.147 4.198 4.350 -0.009 0.000 0.267 142 T C 1.658 176.160 174.700 -0.330 0.000 1.039 142 T CA 1.759 63.686 62.100 -0.287 0.000 1.142 142 T CB -0.502 68.101 68.868 -0.441 0.000 0.866 142 T HN 0.422 nan 8.240 nan 0.000 0.444 143 T N 1.605 115.881 114.554 -0.463 0.000 2.746 143 T HA -0.096 4.248 4.350 -0.009 0.000 0.267 143 T C 1.951 176.140 174.700 -0.853 0.000 1.039 143 T CA 1.389 63.087 62.100 -0.668 0.000 1.142 143 T CB -0.196 68.220 68.868 -0.753 0.000 0.866 143 T HN 0.441 nan 8.240 nan 0.000 0.444 144 K N 0.375 120.338 120.400 -0.729 0.000 2.044 144 K HA -0.221 4.094 4.320 -0.009 0.000 0.210 144 K C 2.079 178.479 176.600 -0.334 0.000 1.049 144 K CA 1.820 57.754 56.287 -0.588 0.000 0.927 144 K CB -0.255 31.972 32.500 -0.456 0.000 0.713 144 K HN 0.548 nan 8.250 nan 0.000 0.443 145 H N -0.143 118.807 119.070 -0.199 0.000 2.353 145 H HA -0.085 4.466 4.556 -0.008 0.000 0.300 145 H C 2.166 177.441 175.328 -0.088 0.000 1.090 145 H CA 1.702 57.682 56.048 -0.114 0.000 1.327 145 H CB 0.104 29.799 29.762 -0.112 0.000 1.383 145 H HN 0.211 nan 8.280 nan 0.000 0.508 146 K N 0.181 120.575 120.400 -0.010 0.000 2.032 146 K HA -0.200 4.115 4.320 -0.009 0.000 0.209 146 K C 1.465 178.149 176.600 0.140 0.000 1.048 146 K CA 1.623 57.924 56.287 0.023 0.000 0.927 146 K CB -0.065 32.410 32.500 -0.042 0.000 0.712 146 K HN 0.310 nan 8.250 nan 0.000 0.441 147 W N 1.574 122.761 121.300 -0.189 0.000 2.467 147 W HA 0.007 4.661 4.660 -0.010 0.000 0.275 147 W C 1.802 178.271 176.519 -0.085 0.000 1.239 147 W CA 0.462 57.681 57.345 -0.210 0.000 1.266 147 W CB -0.390 28.758 29.460 -0.520 0.000 1.112 147 W HN 0.272 nan 8.180 nan 0.000 0.576 148 E N -0.107 120.178 120.200 0.141 0.000 2.072 148 E HA -0.104 4.240 4.350 -0.009 0.000 0.190 148 E C 2.338 178.834 176.600 -0.174 0.000 0.982 148 E CA 1.331 57.760 56.400 0.047 0.000 0.803 148 E CB -0.372 29.379 29.700 0.086 0.000 0.755 148 E HN 0.089 nan 8.360 nan 0.000 0.453 149 A N 1.256 124.030 122.820 -0.077 0.000 1.972 149 A HA -0.041 4.273 4.320 -0.009 0.000 0.219 149 A C 2.240 179.775 177.584 -0.081 0.000 1.169 149 A CA 1.535 53.515 52.037 -0.095 0.000 0.635 149 A CB -0.331 18.665 19.000 -0.007 0.000 0.810 149 A HN 0.262 nan 8.150 nan 0.000 0.446 150 A N -2.246 120.563 122.820 -0.018 0.000 2.251 150 A HA 0.206 4.521 4.320 -0.009 0.000 0.209 150 A C 0.666 178.313 177.584 0.106 0.000 1.187 150 A CA 0.436 52.504 52.037 0.052 0.000 0.823 150 A CB -0.572 18.453 19.000 0.041 0.000 0.846 150 A HN 0.608 nan 8.150 nan 0.000 0.486 151 H N -1.567 117.542 119.070 0.065 0.000 2.713 151 H HA -0.144 4.407 4.556 -0.009 0.000 0.311 151 H C 1.238 176.585 175.328 0.030 0.000 1.175 151 H CA 0.566 56.649 56.048 0.059 0.000 1.143 151 H CB -1.993 27.784 29.762 0.025 0.000 1.434 151 H HN 0.306 nan 8.280 nan 0.000 0.418 152 V N 0.045 120.009 119.914 0.085 0.000 2.332 152 V HA -0.306 3.808 4.120 -0.009 0.000 0.248 152 V C 2.680 178.811 176.094 0.062 0.000 1.055 152 V CA 2.207 64.482 62.300 -0.041 0.000 1.038 152 V CB -0.669 30.949 31.823 -0.341 0.000 0.651 152 V HN 0.713 nan 8.190 nan 0.000 0.450 153 A N -0.795 122.167 122.820 0.237 0.000 1.940 153 A HA -0.272 4.042 4.320 -0.009 0.000 0.219 153 A C 2.232 179.791 177.584 -0.042 0.000 1.176 153 A CA 1.972 54.022 52.037 0.021 0.000 0.631 153 A CB -0.495 18.431 19.000 -0.124 0.000 0.814 153 A HN 0.606 nan 8.150 nan 0.000 0.446 154 E N -0.470 119.745 120.200 0.026 0.000 2.085 154 E HA -0.245 4.100 4.350 -0.009 0.000 0.194 154 E C 2.322 178.905 176.600 -0.027 0.000 0.994 154 E CA 1.605 58.009 56.400 0.007 0.000 0.801 154 E CB -0.169 29.562 29.700 0.052 0.000 0.743 154 E HN 0.793 nan 8.360 nan 0.000 0.453 155 Q N 0.124 119.903 119.800 -0.035 0.000 2.123 155 Q HA -0.089 4.246 4.340 -0.009 0.000 0.199 155 Q C 2.401 178.361 176.000 -0.067 0.000 0.966 155 Q CA 0.755 56.522 55.803 -0.060 0.000 0.845 155 Q CB -0.009 28.673 28.738 -0.093 0.000 0.907 155 Q HN 0.289 nan 8.270 nan 0.000 0.439 156 L N 0.433 121.597 121.223 -0.099 0.000 2.027 156 L HA -0.175 4.159 4.340 -0.009 0.000 0.206 156 L C 2.740 179.598 176.870 -0.021 0.000 1.074 156 L CA 1.140 55.926 54.840 -0.090 0.000 0.745 156 L CB -0.317 41.639 42.059 -0.171 0.000 0.898 156 L HN 0.191 nan 8.230 nan 0.000 0.433 157 R N 0.189 120.648 120.500 -0.069 0.000 2.103 157 R HA -0.227 4.108 4.340 -0.009 0.000 0.242 157 R C 2.257 178.497 176.300 -0.100 0.000 1.142 157 R CA 1.667 57.712 56.100 -0.092 0.000 0.960 157 R CB -0.288 29.947 30.300 -0.108 0.000 0.858 157 R HN 0.362 nan 8.270 nan 0.000 0.439 158 A N 0.037 122.820 122.820 -0.062 0.000 1.902 158 A HA -0.232 4.082 4.320 -0.009 0.000 0.217 158 A C 2.046 179.616 177.584 -0.023 0.000 1.181 158 A CA 1.481 53.486 52.037 -0.054 0.000 0.623 158 A CB -0.934 18.049 19.000 -0.028 0.000 0.818 158 A HN 0.670 nan 8.150 nan 0.000 0.443 159 Y N 0.434 120.683 120.300 -0.085 0.000 2.145 159 Y HA -0.135 4.409 4.550 -0.010 0.000 0.286 159 Y C 1.895 177.780 175.900 -0.024 0.000 1.145 159 Y CA 1.934 60.001 58.100 -0.054 0.000 1.148 159 Y CB -0.334 38.073 38.460 -0.089 0.000 0.981 159 Y HN 0.190 nan 8.280 nan 0.000 0.507 160 L N 0.036 121.190 121.223 -0.114 0.000 2.201 160 L HA -0.149 4.185 4.340 -0.009 0.000 0.212 160 L C 2.006 178.778 176.870 -0.163 0.000 1.105 160 L CA 1.597 56.355 54.840 -0.136 0.000 0.775 160 L CB -0.355 41.736 42.059 0.053 0.000 0.913 160 L HN 0.316 nan 8.230 nan 0.000 0.440 161 E N -0.955 119.062 120.200 -0.305 0.000 2.415 161 E HA 0.046 4.390 4.350 -0.009 0.000 0.197 161 E C 1.604 178.064 176.600 -0.234 0.000 1.007 161 E CA 0.422 56.530 56.400 -0.487 0.000 0.890 161 E CB 0.417 29.709 29.700 -0.681 0.000 0.891 161 E HN 0.488 nan 8.360 nan 0.000 0.496 162 G N 0.465 109.158 108.800 -0.179 0.000 2.583 162 G HA2 -0.070 3.885 3.960 -0.009 0.000 0.214 162 G HA3 -0.070 3.885 3.960 -0.009 0.000 0.214 162 G C 1.322 176.183 174.900 -0.066 0.000 2.072 162 G CA 0.328 45.371 45.100 -0.095 0.000 0.745 162 G HN -0.002 nan 8.290 nan 0.000 0.762 163 T N 0.526 115.046 114.554 -0.056 0.000 2.653 163 T HA -0.266 4.079 4.350 -0.009 0.000 0.268 163 T C 2.301 176.997 174.700 -0.007 0.000 1.035 163 T CA 1.721 63.860 62.100 0.064 0.000 1.154 163 T CB -0.682 68.245 68.868 0.098 0.000 0.862 163 T HN 0.378 nan 8.240 nan 0.000 0.441 164 c N 0.953 119.296 118.600 -0.429 0.000 2.393 164 c HA -0.093 4.472 4.570 -0.009 0.000 0.276 164 c C 2.786 176.863 174.090 -0.022 0.000 1.215 164 c CA 0.904 57.052 56.329 -0.301 0.000 1.743 164 c CB -1.259 40.960 42.510 -0.485 0.000 2.044 164 c HN 0.408 nan 8.230 nan 0.000 0.464 165 V N 0.860 120.761 119.914 -0.022 0.000 2.295 165 V HA -0.222 3.892 4.120 -0.009 0.000 0.246 165 V C 2.533 178.626 176.094 -0.001 0.000 1.049 165 V CA 2.461 64.779 62.300 0.030 0.000 1.024 165 V CB -0.907 30.968 31.823 0.086 0.000 0.648 165 V HN 0.680 nan 8.190 nan 0.000 0.447 166 E N -1.033 119.171 120.200 0.006 0.000 2.058 166 E HA -0.283 4.061 4.350 -0.009 0.000 0.194 166 E C 2.036 178.516 176.600 -0.199 0.000 0.997 166 E CA 2.187 58.545 56.400 -0.069 0.000 0.801 166 E CB -0.208 29.470 29.700 -0.036 0.000 0.746 166 E HN 0.718 nan 8.360 nan 0.000 0.450 167 W N 0.429 121.593 121.300 -0.227 0.000 2.518 167 W HA -0.024 4.630 4.660 -0.010 0.000 0.273 167 W C 2.137 178.222 176.519 -0.723 0.000 1.247 167 W CA 0.166 57.228 57.345 -0.472 0.000 1.288 167 W CB -0.461 28.784 29.460 -0.358 0.000 1.107 167 W HN 0.220 nan 8.180 nan 0.000 0.586 168 L N 1.307 122.417 121.223 -0.188 0.000 2.012 168 L HA -0.178 4.156 4.340 -0.009 0.000 0.210 168 L C 2.312 178.967 176.870 -0.359 0.000 1.073 168 L CA 1.957 56.678 54.840 -0.199 0.000 0.748 168 L CB -0.911 41.089 42.059 -0.098 0.000 0.891 168 L HN -0.060 nan 8.230 nan 0.000 0.431 169 R N -0.846 119.467 120.500 -0.312 0.000 2.091 169 R HA -0.188 4.147 4.340 -0.009 0.000 0.238 169 R C 2.468 178.604 176.300 -0.273 0.000 1.136 169 R CA 1.667 57.584 56.100 -0.305 0.000 0.959 169 R CB -0.516 29.780 30.300 -0.005 0.000 0.856 169 R HN 0.421 nan 8.270 nan 0.000 0.437 170 R N 0.255 120.557 120.500 -0.330 0.000 2.073 170 R HA -0.186 4.149 4.340 -0.009 0.000 0.234 170 R C 1.899 178.066 176.300 -0.221 0.000 1.134 170 R CA 1.687 57.590 56.100 -0.329 0.000 0.952 170 R CB -0.258 29.703 30.300 -0.566 0.000 0.850 170 R HN 0.201 nan 8.270 nan 0.000 0.433 171 Y N 1.035 121.193 120.300 -0.236 0.000 2.181 171 Y HA -0.161 4.383 4.550 -0.010 0.000 0.288 171 Y C 2.262 177.759 175.900 -0.671 0.000 1.146 171 Y CA 0.795 58.658 58.100 -0.394 0.000 1.164 171 Y CB -0.763 37.451 38.460 -0.410 0.000 0.982 171 Y HN 0.059 nan 8.280 nan 0.000 0.515 172 L N -0.260 120.669 121.223 -0.490 0.000 2.079 172 L HA -0.236 4.098 4.340 -0.009 0.000 0.210 172 L C 2.226 178.888 176.870 -0.346 0.000 1.081 172 L CA 1.574 56.041 54.840 -0.621 0.000 0.752 172 L CB -0.441 40.970 42.059 -1.080 0.000 0.896 172 L HN 0.254 nan 8.230 nan 0.000 0.433 173 E N -0.284 119.812 120.200 -0.174 0.000 2.046 173 E HA -0.153 4.192 4.350 -0.009 0.000 0.190 173 E C 1.922 178.476 176.600 -0.076 0.000 0.982 173 E CA 0.995 57.384 56.400 -0.017 0.000 0.800 173 E CB -0.017 29.712 29.700 0.049 0.000 0.756 173 E HN 0.424 nan 8.360 nan 0.000 0.449 174 N N 0.191 118.834 118.700 -0.096 0.000 2.223 174 N HA -0.082 4.653 4.740 -0.009 0.000 0.185 174 N C 1.480 176.939 175.510 -0.084 0.000 1.016 174 N CA 1.262 54.298 53.050 -0.024 0.000 0.863 174 N CB -0.237 38.309 38.487 0.100 0.000 0.983 174 N HN 0.172 nan 8.380 nan 0.000 0.429 175 G N 0.106 108.653 108.800 -0.421 0.000 3.434 175 G HA2 -0.009 3.946 3.960 -0.009 0.000 0.258 175 G HA3 -0.009 3.946 3.960 -0.009 0.000 0.258 175 G C 1.233 175.898 174.900 -0.391 0.000 1.128 175 G CA -0.331 44.354 45.100 -0.692 0.000 0.792 175 G HN 0.186 nan 8.290 nan 0.000 0.539 176 K N 0.840 121.114 120.400 -0.210 0.000 2.077 176 K HA -0.207 4.108 4.320 -0.009 0.000 0.213 176 K C 2.022 178.588 176.600 -0.057 0.000 1.051 176 K CA 1.632 57.860 56.287 -0.099 0.000 0.929 176 K CB 0.066 32.553 32.500 -0.020 0.000 0.715 176 K HN 0.166 nan 8.250 nan 0.000 0.451 177 E N -0.439 119.740 120.200 -0.034 0.000 2.209 177 E HA -0.152 4.192 4.350 -0.009 0.000 0.196 177 E C 1.934 178.531 176.600 -0.005 0.000 0.993 177 E CA 1.861 58.261 56.400 0.000 0.000 0.819 177 E CB -0.089 29.624 29.700 0.022 0.000 0.745 177 E HN 0.682 nan 8.360 nan 0.000 0.477 178 T N -2.368 112.165 114.554 -0.034 0.000 3.056 178 T HA 0.173 4.518 4.350 -0.009 0.000 0.243 178 T C 2.172 176.811 174.700 -0.101 0.000 0.995 178 T CA -0.255 61.811 62.100 -0.056 0.000 1.091 178 T CB -0.476 68.382 68.868 -0.017 0.000 0.990 178 T HN -0.011 nan 8.240 nan 0.000 0.464 179 L N 0.784 121.921 121.223 -0.144 0.000 2.131 179 L HA 0.037 4.371 4.340 -0.009 0.000 0.210 179 L C 2.589 179.473 176.870 0.024 0.000 1.092 179 L CA 1.351 56.123 54.840 -0.114 0.000 0.759 179 L CB -0.518 41.325 42.059 -0.360 0.000 0.903 179 L HN 0.354 nan 8.230 nan 0.000 0.435 180 Q N -0.800 119.006 119.800 0.010 0.000 2.319 180 Q HA 0.097 4.431 4.340 -0.009 0.000 0.202 180 Q C 0.510 176.597 176.000 0.145 0.000 0.896 180 Q CA -0.147 55.727 55.803 0.117 0.000 0.942 180 Q CB 0.633 29.436 28.738 0.109 0.000 1.083 180 Q HN 0.270 nan 8.270 nan 0.000 0.510 181 R N 1.641 122.211 120.500 0.116 0.000 2.349 181 R HA 0.185 4.520 4.340 -0.009 0.000 0.299 181 R C -0.494 175.940 176.300 0.223 0.000 1.027 181 R CA 0.053 56.230 56.100 0.129 0.000 0.958 181 R CB 0.876 31.218 30.300 0.071 0.000 1.047 181 R HN -0.018 nan 8.270 nan 0.000 0.468 182 T N 0.141 114.835 114.554 0.233 0.000 2.867 182 T HA 0.337 4.681 4.350 -0.009 0.000 0.282 182 T C -0.685 174.194 174.700 0.298 0.000 1.000 182 T CA -1.032 61.260 62.100 0.321 0.000 1.042 182 T CB 1.587 70.610 68.868 0.259 0.000 0.973 182 T HN 0.378 nan 8.240 nan 0.000 0.465 183 D N 1.981 122.614 120.400 0.389 0.000 2.381 183 D HA 0.543 5.177 4.640 -0.009 0.000 0.235 183 D C -0.006 176.462 176.300 0.280 0.000 1.068 183 D CA -0.281 53.892 54.000 0.289 0.000 0.832 183 D CB 1.428 42.386 40.800 0.262 0.000 1.101 183 D HN 0.895 nan 8.370 nan 0.000 0.515 184 A N 3.780 126.718 122.820 0.198 0.000 2.425 184 A HA 0.482 4.797 4.320 -0.009 0.000 0.249 184 A C -2.117 175.500 177.584 0.056 0.000 1.084 184 A CA -0.974 51.137 52.037 0.122 0.000 0.781 184 A CB -0.061 19.015 19.000 0.128 0.000 1.019 184 A HN 0.325 nan 8.150 nan 0.000 0.490 185 P HA 0.155 nan 4.420 nan 0.000 0.271 185 P C -0.937 176.426 177.300 0.104 0.000 1.216 185 P CA 0.018 63.157 63.100 0.064 0.000 0.776 185 P CB 0.480 32.086 31.700 -0.158 0.000 0.881 186 K N 1.726 122.228 120.400 0.171 0.000 2.285 186 K HA 0.333 4.647 4.320 -0.009 0.000 0.286 186 K C 0.493 177.215 176.600 0.203 0.000 1.072 186 K CA -0.311 56.069 56.287 0.154 0.000 0.913 186 K CB 0.423 33.007 32.500 0.140 0.000 1.067 186 K HN 0.484 nan 8.250 nan 0.000 0.479 187 T N 0.551 115.207 114.554 0.169 0.000 2.855 187 T HA 0.448 4.792 4.350 -0.009 0.000 0.281 187 T C -0.339 174.516 174.700 0.259 0.000 1.007 187 T CA -0.881 61.328 62.100 0.183 0.000 1.009 187 T CB 1.280 70.196 68.868 0.081 0.000 0.983 187 T HN 0.753 nan 8.240 nan 0.000 0.455 188 H N 1.255 120.428 119.070 0.172 0.000 2.960 188 H HA 0.611 5.162 4.556 -0.008 0.000 0.323 188 H C -1.862 173.628 175.328 0.270 0.000 1.326 188 H CA -1.412 54.735 56.048 0.164 0.000 1.124 188 H CB 1.787 31.611 29.762 0.103 0.000 1.853 188 H HN 0.736 nan 8.280 nan 0.000 0.536 189 M N 2.217 122.000 119.600 0.306 0.000 2.326 189 M HA 0.352 4.826 4.480 -0.009 0.000 0.306 189 M C -0.930 175.655 176.300 0.474 0.000 1.054 189 M CA -0.485 55.025 55.300 0.350 0.000 0.922 189 M CB 2.011 34.878 32.600 0.445 0.000 1.632 189 M HN 0.903 nan 8.290 nan 0.000 0.436 190 T N -0.180 114.556 114.554 0.304 0.000 2.940 190 T HA 0.523 4.868 4.350 -0.009 0.000 0.288 190 T C -0.956 173.554 174.700 -0.316 0.000 1.033 190 T CA -0.647 61.526 62.100 0.122 0.000 1.033 190 T CB 1.594 70.506 68.868 0.075 0.000 1.079 190 T HN 0.753 nan 8.240 nan 0.000 0.496 191 H N 1.030 119.651 119.070 -0.749 0.000 2.667 191 H HA 0.417 4.968 4.556 -0.008 0.000 0.353 191 H C -1.290 173.556 175.328 -0.803 0.000 1.072 191 H CA -0.470 54.985 56.048 -0.988 0.000 1.214 191 H CB 1.339 30.104 29.762 -1.662 0.000 1.600 191 H HN 0.762 nan 8.280 nan 0.000 0.527 192 H N 1.900 120.666 119.070 -0.506 0.000 2.928 192 H HA 0.588 5.138 4.556 -0.010 0.000 0.371 192 H C -0.841 174.260 175.328 -0.378 0.000 1.186 192 H CA -0.542 55.345 56.048 -0.268 0.000 1.134 192 H CB 2.103 31.753 29.762 -0.187 0.000 1.824 192 H HN 0.700 nan 8.280 nan 0.000 0.554 193 A N 1.227 124.026 122.820 -0.036 0.000 2.343 193 A HA 0.477 4.792 4.320 -0.009 0.000 0.316 193 A C 0.985 178.531 177.584 -0.064 0.000 1.104 193 A CA -0.256 51.734 52.037 -0.077 0.000 0.768 193 A CB 1.056 20.055 19.000 -0.001 0.000 1.213 193 A HN 0.543 nan 8.150 nan 0.000 0.456 194 V N 1.096 120.961 119.914 -0.082 0.000 2.575 194 V HA 0.231 4.346 4.120 -0.009 0.000 0.242 194 V C 0.691 176.745 176.094 -0.067 0.000 1.045 194 V CA 2.019 64.281 62.300 -0.063 0.000 1.065 194 V CB -0.483 31.310 31.823 -0.050 0.000 0.717 194 V HN 1.214 nan 8.190 nan 0.000 0.467 195 S N 0.803 116.437 115.700 -0.109 0.000 2.903 195 S HA 0.416 4.880 4.470 -0.009 0.000 0.314 195 S C 0.074 174.494 174.600 -0.300 0.000 1.177 195 S CA 0.189 58.255 58.200 -0.223 0.000 0.859 195 S CB 1.089 64.111 63.200 -0.297 0.000 1.265 195 S HN 0.490 nan 8.310 nan 0.000 0.584 196 D N -0.597 119.513 120.400 -0.483 0.000 2.340 196 D HA 0.090 4.724 4.640 -0.009 0.000 0.220 196 D C 0.849 176.985 176.300 -0.274 0.000 1.039 196 D CA 0.526 54.342 54.000 -0.307 0.000 0.866 196 D CB -0.623 40.059 40.800 -0.197 0.000 0.913 196 D HN 0.737 nan 8.370 nan 0.000 0.523 197 H N -1.167 117.894 119.070 -0.015 0.000 2.557 197 H HA 0.345 4.895 4.556 -0.009 0.000 0.281 197 H C 0.316 175.622 175.328 -0.037 0.000 0.990 197 H CA -0.148 55.889 56.048 -0.019 0.000 1.278 197 H CB 0.271 30.022 29.762 -0.019 0.000 1.451 197 H HN 0.165 nan 8.280 nan 0.000 0.516 198 E N 1.004 121.226 120.200 0.037 0.000 2.222 198 E HA 0.664 5.009 4.350 -0.009 0.000 0.267 198 E C -1.350 175.184 176.600 -0.111 0.000 0.884 198 E CA -1.175 55.217 56.400 -0.014 0.000 0.764 198 E CB 1.799 31.521 29.700 0.037 0.000 1.169 198 E HN 0.356 nan 8.360 nan 0.000 0.413 199 A N 2.783 125.485 122.820 -0.197 0.000 2.413 199 A HA 0.640 4.954 4.320 -0.009 0.000 0.307 199 A C -0.782 176.544 177.584 -0.430 0.000 1.087 199 A CA -0.605 51.216 52.037 -0.361 0.000 0.750 199 A CB 2.058 20.799 19.000 -0.433 0.000 1.296 199 A HN 0.520 nan 8.150 nan 0.000 0.423 200 T N 2.174 116.428 114.554 -0.500 0.000 2.779 200 T HA 0.551 4.895 4.350 -0.009 0.000 0.280 200 T C -0.535 173.817 174.700 -0.580 0.000 0.987 200 T CA -0.011 61.826 62.100 -0.439 0.000 0.966 200 T CB 0.268 68.983 68.868 -0.255 0.000 0.933 200 T HN 0.428 nan 8.240 nan 0.000 0.442 201 L N 3.557 124.456 121.223 -0.540 0.000 2.307 201 L HA 0.629 4.963 4.340 -0.009 0.000 0.284 201 L C 0.314 177.106 176.870 -0.129 0.000 1.023 201 L CA -0.801 53.788 54.840 -0.418 0.000 0.810 201 L CB 1.524 43.298 42.059 -0.476 0.000 1.231 201 L HN 0.378 nan 8.230 nan 0.000 0.423 202 R N 2.596 123.090 120.500 -0.010 0.000 2.480 202 R HA 0.468 4.803 4.340 -0.009 0.000 0.306 202 R C -1.393 174.998 176.300 0.152 0.000 0.958 202 R CA -0.451 55.664 56.100 0.024 0.000 0.861 202 R CB 1.647 31.764 30.300 -0.305 0.000 1.171 202 R HN 0.717 nan 8.270 nan 0.000 0.445 203 c N 6.566 125.261 118.600 0.158 0.000 2.255 203 c HA 0.569 5.133 4.570 -0.009 0.000 0.326 203 c C -1.044 173.016 174.090 -0.051 0.000 1.258 203 c CA -0.628 55.698 56.329 -0.006 0.000 1.676 203 c CB -0.566 41.734 42.510 -0.350 0.000 2.314 203 c HN 0.893 nan 8.230 nan 0.000 0.509 204 W N 4.300 125.524 121.300 -0.125 0.000 2.551 204 W HA 0.633 5.292 4.660 -0.003 0.000 0.330 204 W C -0.020 176.505 176.519 0.011 0.000 1.063 204 W CA -0.334 56.982 57.345 -0.050 0.000 1.222 204 W CB 1.602 30.877 29.460 -0.308 0.000 1.349 204 W HN 0.919 nan 8.180 nan 0.000 0.536 205 A N 4.372 127.423 122.820 0.385 0.000 2.330 205 A HA 0.890 5.205 4.320 -0.009 0.000 0.313 205 A C -1.426 176.511 177.584 0.588 0.000 1.124 205 A CA -0.592 51.646 52.037 0.336 0.000 0.774 205 A CB 0.693 19.726 19.000 0.055 0.000 1.198 205 A HN 0.684 nan 8.150 nan 0.000 0.465 206 L N 1.051 122.576 121.223 0.505 0.000 2.354 206 L HA 0.642 4.977 4.340 -0.009 0.000 0.264 206 L C 0.877 177.940 176.870 0.323 0.000 1.008 206 L CA -0.783 54.298 54.840 0.403 0.000 0.819 206 L CB 2.057 44.289 42.059 0.287 0.000 1.339 206 L HN 0.879 nan 8.230 nan 0.000 0.420 207 S N 1.056 116.827 115.700 0.118 0.000 3.672 207 S HA -0.186 4.279 4.470 -0.009 0.000 0.319 207 S C -0.382 174.296 174.600 0.130 0.000 1.151 207 S CA 0.723 58.964 58.200 0.067 0.000 0.911 207 S CB -1.152 62.104 63.200 0.094 0.000 0.939 207 S HN 0.524 nan 8.310 nan 0.000 0.524 208 F N -0.272 119.751 119.950 0.121 0.000 2.470 208 F HA 0.852 5.372 4.527 -0.012 0.000 0.329 208 F C -0.578 175.429 175.800 0.345 0.000 1.072 208 F CA -1.376 56.668 58.000 0.074 0.000 0.989 208 F CB 0.773 39.616 39.000 -0.262 0.000 1.193 208 F HN 0.126 nan 8.300 nan 0.000 0.481 209 Y N 2.676 123.250 120.300 0.456 0.000 2.482 209 Y HA 0.494 5.040 4.550 -0.007 0.000 0.334 209 Y C -2.904 173.320 175.900 0.539 0.000 1.091 209 Y CA -2.346 56.055 58.100 0.503 0.000 1.027 209 Y CB 2.406 41.071 38.460 0.341 0.000 1.306 209 Y HN 0.524 nan 8.280 nan 0.000 0.446 210 P HA 0.159 nan 4.420 nan 0.000 0.277 210 P C -0.027 177.238 177.300 -0.060 0.000 1.276 210 P CA 0.518 63.258 63.100 -0.600 0.000 0.788 210 P CB 0.800 32.191 31.700 -0.516 0.000 1.114 211 A N -0.786 121.753 122.820 -0.469 0.000 1.972 211 A HA -0.151 4.163 4.320 -0.009 0.000 0.219 211 A C 1.172 178.737 177.584 -0.031 0.000 1.169 211 A CA 0.934 52.623 52.037 -0.580 0.000 0.635 211 A CB -1.197 17.060 19.000 -1.238 0.000 0.810 211 A HN 0.687 nan 8.150 nan 0.000 0.446 212 E N -0.344 119.802 120.200 -0.091 0.000 2.480 212 E HA 0.349 4.694 4.350 -0.009 0.000 0.258 212 E C -0.714 175.892 176.600 0.010 0.000 0.984 212 E CA 0.152 56.510 56.400 -0.071 0.000 0.930 212 E CB 0.126 29.744 29.700 -0.136 0.000 0.936 212 E HN 0.439 nan 8.360 nan 0.000 0.466 213 I N 2.971 123.518 120.570 -0.038 0.000 2.828 213 I HA 0.196 4.360 4.170 -0.009 0.000 0.295 213 I C -1.470 174.583 176.117 -0.106 0.000 1.459 213 I CA -0.369 60.872 61.300 -0.097 0.000 1.015 213 I CB 2.422 40.207 38.000 -0.359 0.000 1.345 213 I HN 0.454 nan 8.210 nan 0.000 0.449 214 T N 7.101 121.593 114.554 -0.104 0.000 2.786 214 T HA 0.604 4.948 4.350 -0.009 0.000 0.283 214 T C -0.749 173.891 174.700 -0.100 0.000 0.992 214 T CA -0.404 61.644 62.100 -0.088 0.000 0.954 214 T CB 1.023 69.853 68.868 -0.064 0.000 0.934 214 T HN 0.272 nan 8.240 nan 0.000 0.440 215 L N 3.954 125.115 121.223 -0.103 0.000 2.356 215 L HA 0.737 5.071 4.340 -0.009 0.000 0.277 215 L C 0.358 177.167 176.870 -0.102 0.000 0.996 215 L CA -0.791 53.972 54.840 -0.127 0.000 0.822 215 L CB 1.904 43.874 42.059 -0.148 0.000 1.256 215 L HN 0.760 nan 8.230 nan 0.000 0.413 216 T N -2.423 112.067 114.554 -0.107 0.000 2.896 216 T HA 0.578 4.922 4.350 -0.009 0.000 0.297 216 T C -1.266 173.404 174.700 -0.051 0.000 1.108 216 T CA -0.794 61.289 62.100 -0.028 0.000 1.004 216 T CB 1.487 70.368 68.868 0.022 0.000 1.159 216 T HN 0.366 nan 8.240 nan 0.000 0.499 217 W N 0.682 122.068 121.300 0.144 0.000 2.570 217 W HA 0.626 5.278 4.660 -0.014 0.000 0.337 217 W C 0.250 176.884 176.519 0.192 0.000 1.067 217 W CA -0.606 56.859 57.345 0.200 0.000 1.229 217 W CB 1.738 31.302 29.460 0.174 0.000 1.355 217 W HN 0.643 nan 8.180 nan 0.000 0.555 218 Q N 2.232 122.360 119.800 0.547 0.000 2.387 218 Q HA 0.508 4.843 4.340 -0.009 0.000 0.273 218 Q C -0.569 175.576 176.000 0.242 0.000 1.089 218 Q CA -1.285 54.705 55.803 0.312 0.000 0.824 218 Q CB 2.653 31.527 28.738 0.226 0.000 1.367 218 Q HN 0.183 nan 8.270 nan 0.000 0.443 219 R N 1.899 122.417 120.500 0.030 0.000 2.439 219 R HA 0.129 4.464 4.340 -0.009 0.000 0.310 219 R C -1.109 175.092 176.300 -0.165 0.000 0.955 219 R CA -0.083 55.852 56.100 -0.275 0.000 0.853 219 R CB 0.651 30.737 30.300 -0.357 0.000 1.171 219 R HN 0.747 nan 8.270 nan 0.000 0.449 220 D N 3.267 123.568 120.400 -0.166 0.000 2.701 220 D HA -0.203 4.431 4.640 -0.009 0.000 0.235 220 D C 0.734 177.019 176.300 -0.024 0.000 1.155 220 D CA 1.834 55.788 54.000 -0.077 0.000 0.649 220 D CB -0.873 39.877 40.800 -0.085 0.000 1.050 220 D HN 1.053 nan 8.370 nan 0.000 0.425 221 G N -0.953 107.854 108.800 0.011 0.000 2.179 221 G HA2 -0.299 3.656 3.960 -0.009 0.000 0.260 221 G HA3 -0.299 3.656 3.960 -0.009 0.000 0.260 221 G C -0.085 174.811 174.900 -0.007 0.000 0.977 221 G CA 0.458 45.571 45.100 0.021 0.000 0.641 221 G HN 0.407 nan 8.290 nan 0.000 0.533 222 E N 1.100 121.295 120.200 -0.007 0.000 2.238 222 E HA 0.443 4.788 4.350 -0.009 0.000 0.267 222 E C -0.894 175.713 176.600 0.012 0.000 0.887 222 E CA -0.997 55.396 56.400 -0.011 0.000 0.769 222 E CB 1.195 30.887 29.700 -0.012 0.000 1.187 222 E HN 0.172 nan 8.360 nan 0.000 0.416 223 D N 1.822 122.225 120.400 0.005 0.000 2.493 223 D HA 0.012 4.647 4.640 -0.009 0.000 0.240 223 D C 0.041 176.386 176.300 0.075 0.000 1.142 223 D CA 0.631 54.654 54.000 0.039 0.000 0.872 223 D CB 0.456 41.264 40.800 0.013 0.000 1.173 223 D HN 0.240 nan 8.370 nan 0.000 0.467 224 Q N 0.856 120.741 119.800 0.142 0.000 2.341 224 Q HA 0.369 4.704 4.340 -0.009 0.000 0.268 224 Q C 0.116 176.210 176.000 0.156 0.000 1.013 224 Q CA -0.462 55.432 55.803 0.153 0.000 0.798 224 Q CB 1.210 30.081 28.738 0.223 0.000 1.253 224 Q HN 0.424 nan 8.270 nan 0.000 0.457 225 T N -0.001 114.613 114.554 0.100 0.000 3.026 225 T HA 0.187 4.532 4.350 -0.009 0.000 0.245 225 T C 0.433 175.169 174.700 0.059 0.000 1.004 225 T CA -0.047 62.103 62.100 0.084 0.000 1.069 225 T CB 0.070 68.971 68.868 0.055 0.000 1.005 225 T HN 0.559 nan 8.240 nan 0.000 0.472 226 Q N 1.842 121.669 119.800 0.045 0.000 2.395 226 Q HA 0.103 4.438 4.340 -0.009 0.000 0.271 226 Q C -0.275 175.729 176.000 0.006 0.000 1.026 226 Q CA 0.325 56.142 55.803 0.023 0.000 0.900 226 Q CB 0.229 28.979 28.738 0.020 0.000 1.266 226 Q HN 0.361 nan 8.270 nan 0.000 0.430 227 D N 0.343 120.735 120.400 -0.014 0.000 2.911 227 D HA -0.152 4.483 4.640 -0.009 0.000 0.227 227 D C -0.178 176.081 176.300 -0.069 0.000 1.164 227 D CA 1.567 55.538 54.000 -0.048 0.000 0.782 227 D CB -1.569 39.185 40.800 -0.076 0.000 1.094 227 D HN 0.704 nan 8.370 nan 0.000 0.425 228 T N -2.562 111.984 114.554 -0.013 0.000 2.932 228 T HA 0.627 4.971 4.350 -0.009 0.000 0.289 228 T C -0.423 174.316 174.700 0.065 0.000 1.039 228 T CA -0.787 61.330 62.100 0.028 0.000 1.024 228 T CB 3.461 72.403 68.868 0.124 0.000 1.090 228 T HN 0.127 nan 8.240 nan 0.000 0.496 229 E N 1.316 121.591 120.200 0.126 0.000 2.260 229 E HA 0.495 4.839 4.350 -0.009 0.000 0.266 229 E C -2.011 174.653 176.600 0.107 0.000 0.887 229 E CA -0.874 55.596 56.400 0.116 0.000 0.777 229 E CB 1.736 31.540 29.700 0.172 0.000 1.205 229 E HN 0.631 nan 8.360 nan 0.000 0.414 230 L N 6.252 127.450 121.223 -0.042 0.000 2.319 230 L HA 0.409 4.743 4.340 -0.009 0.000 0.281 230 L C -0.807 175.853 176.870 -0.350 0.000 1.005 230 L CA -0.703 54.041 54.840 -0.159 0.000 0.828 230 L CB 1.444 43.461 42.059 -0.071 0.000 1.227 230 L HN 0.392 nan 8.230 nan 0.000 0.415 231 V N 1.598 121.088 119.914 -0.706 0.000 3.003 231 V HA 0.400 4.514 4.120 -0.009 0.000 0.305 231 V C 0.429 176.291 176.094 -0.388 0.000 1.078 231 V CA -0.769 61.120 62.300 -0.684 0.000 1.083 231 V CB 1.009 32.159 31.823 -1.121 0.000 1.039 231 V HN 0.925 nan 8.190 nan 0.000 0.481 232 E N 1.610 121.652 120.200 -0.262 0.000 2.414 232 E HA 0.082 4.426 4.350 -0.009 0.000 0.263 232 E C -0.047 176.484 176.600 -0.115 0.000 1.000 232 E CA -0.244 56.066 56.400 -0.151 0.000 0.914 232 E CB 0.511 30.148 29.700 -0.105 0.000 0.948 232 E HN 0.895 nan 8.360 nan 0.000 0.444 233 T N 5.210 119.737 114.554 -0.045 0.000 2.934 233 T HA 0.070 4.414 4.350 -0.009 0.000 0.306 233 T C 0.087 174.839 174.700 0.087 0.000 1.042 233 T CA 0.211 62.345 62.100 0.057 0.000 1.145 233 T CB 0.165 69.079 68.868 0.078 0.000 0.982 233 T HN 0.472 nan 8.240 nan 0.000 0.544 234 R N 2.907 123.502 120.500 0.157 0.000 2.673 234 R HA 0.531 4.866 4.340 -0.009 0.000 0.281 234 R C -3.335 173.075 176.300 0.183 0.000 0.991 234 R CA -2.451 53.738 56.100 0.148 0.000 0.896 234 R CB 1.539 31.887 30.300 0.080 0.000 1.201 234 R HN 0.270 nan 8.270 nan 0.000 0.457 235 P HA 0.082 nan 4.420 nan 0.000 0.276 235 P C 0.134 177.341 177.300 -0.155 0.000 1.235 235 P CA -0.081 62.916 63.100 -0.172 0.000 0.772 235 P CB 1.580 33.210 31.700 -0.116 0.000 0.871 236 A N 3.433 126.104 122.820 -0.249 0.000 2.014 236 A HA 0.208 4.522 4.320 -0.009 0.000 0.218 236 A C 1.729 179.245 177.584 -0.114 0.000 1.163 236 A CA 1.668 53.625 52.037 -0.133 0.000 0.652 236 A CB -1.274 17.644 19.000 -0.137 0.000 0.808 236 A HN 0.694 nan 8.150 nan 0.000 0.449 237 G N -0.283 108.420 108.800 -0.161 0.000 2.218 237 G HA2 -0.248 3.707 3.960 -0.009 0.000 0.216 237 G HA3 -0.248 3.707 3.960 -0.009 0.000 0.216 237 G C 0.342 175.176 174.900 -0.111 0.000 0.994 237 G CA 0.750 45.783 45.100 -0.112 0.000 0.637 237 G HN 0.831 nan 8.290 nan 0.000 0.505 238 D N 0.109 120.432 120.400 -0.128 0.000 2.424 238 D HA 0.453 5.088 4.640 -0.009 0.000 0.220 238 D C 1.662 177.891 176.300 -0.118 0.000 1.150 238 D CA 0.474 54.413 54.000 -0.101 0.000 0.831 238 D CB -0.242 40.512 40.800 -0.076 0.000 0.981 238 D HN 1.583 nan 8.370 nan 0.000 0.500 239 G N 0.069 108.764 108.800 -0.175 0.000 2.234 239 G HA2 -0.263 3.691 3.960 -0.009 0.000 0.235 239 G HA3 -0.263 3.691 3.960 -0.009 0.000 0.235 239 G C 0.550 175.306 174.900 -0.241 0.000 0.997 239 G CA 0.370 45.376 45.100 -0.157 0.000 0.623 239 G HN 0.801 nan 8.290 nan 0.000 0.514 240 T N -1.319 113.042 114.554 -0.321 0.000 2.923 240 T HA 0.802 5.146 4.350 -0.009 0.000 0.281 240 T C -0.160 174.081 174.700 -0.765 0.000 0.995 240 T CA -0.687 61.223 62.100 -0.316 0.000 0.985 240 T CB 2.053 70.847 68.868 -0.123 0.000 1.114 240 T HN 0.437 nan 8.240 nan 0.000 0.548 241 F N -0.395 119.263 119.950 -0.486 0.000 2.611 241 F HA 0.615 5.138 4.527 -0.007 0.000 0.324 241 F C 0.359 175.564 175.800 -0.992 0.000 1.061 241 F CA -0.998 56.575 58.000 -0.712 0.000 0.954 241 F CB 2.398 40.966 39.000 -0.720 0.000 1.301 241 F HN 0.561 nan 8.300 nan 0.000 0.482 242 Q N 1.131 120.812 119.800 -0.197 0.000 2.423 242 Q HA 0.656 4.990 4.340 -0.009 0.000 0.278 242 Q C -1.380 174.849 176.000 0.382 0.000 1.097 242 Q CA -1.280 54.640 55.803 0.196 0.000 0.809 242 Q CB 3.805 32.700 28.738 0.262 0.000 1.391 242 Q HN 0.537 nan 8.270 nan 0.000 0.428 243 K N 1.264 121.946 120.400 0.470 0.000 2.597 243 K HA 0.496 4.810 4.320 -0.009 0.000 0.282 243 K C -1.941 174.721 176.600 0.104 0.000 0.975 243 K CA -0.609 55.782 56.287 0.173 0.000 0.867 243 K CB 1.948 34.556 32.500 0.179 0.000 1.465 243 K HN 0.749 nan 8.250 nan 0.000 0.417 244 W N 0.966 122.141 121.300 -0.209 0.000 3.047 244 W HA 0.730 5.389 4.660 -0.001 0.000 0.341 244 W C -1.842 174.532 176.519 -0.241 0.000 1.225 244 W CA -0.966 56.141 57.345 -0.397 0.000 1.150 244 W CB 0.854 29.697 29.460 -1.028 0.000 1.470 244 W HN 0.313 nan 8.180 nan 0.000 0.578 245 V N 1.474 121.574 119.914 0.309 0.000 2.733 245 V HA 0.793 4.907 4.120 -0.009 0.000 0.306 245 V C -0.901 175.572 176.094 0.633 0.000 1.084 245 V CA -0.424 62.105 62.300 0.382 0.000 0.905 245 V CB 1.303 33.223 31.823 0.162 0.000 1.010 245 V HN 0.991 nan 8.190 nan 0.000 0.424 246 A N 4.947 128.124 122.820 0.596 0.000 2.356 246 A HA 0.949 5.264 4.320 -0.009 0.000 0.323 246 A C -1.090 176.516 177.584 0.037 0.000 1.119 246 A CA -0.551 51.676 52.037 0.316 0.000 0.790 246 A CB 2.059 21.116 19.000 0.095 0.000 1.273 246 A HN 1.553 nan 8.150 nan 0.000 0.452 247 V N 1.936 121.578 119.914 -0.454 0.000 2.789 247 V HA 0.578 4.693 4.120 -0.009 0.000 0.311 247 V C -0.964 174.784 176.094 -0.575 0.000 1.073 247 V CA -0.487 61.407 62.300 -0.676 0.000 0.921 247 V CB 2.088 33.142 31.823 -1.281 0.000 1.009 247 V HN 0.780 nan 8.190 nan 0.000 0.426 248 V N 6.952 126.619 119.914 -0.411 0.000 2.465 248 V HA 0.651 4.765 4.120 -0.009 0.000 0.279 248 V C -0.017 175.823 176.094 -0.423 0.000 1.045 248 V CA 0.138 62.224 62.300 -0.356 0.000 0.938 248 V CB 1.433 33.131 31.823 -0.208 0.000 0.986 248 V HN 0.957 nan 8.190 nan 0.000 0.467 249 V N 3.570 123.217 119.914 -0.445 0.000 3.078 249 V HA 0.757 4.872 4.120 -0.009 0.000 0.311 249 V C -3.008 172.958 176.094 -0.214 0.000 1.138 249 V CA -2.861 59.174 62.300 -0.441 0.000 1.007 249 V CB 2.365 33.686 31.823 -0.835 0.000 1.045 249 V HN 0.640 nan 8.190 nan 0.000 0.432 250 P HA 0.311 nan 4.420 nan 0.000 0.276 250 P C -0.186 177.112 177.300 -0.003 0.000 1.235 250 P CA 0.227 63.319 63.100 -0.015 0.000 0.772 250 P CB 0.615 32.334 31.700 0.033 0.000 0.871 251 S N 2.399 118.104 115.700 0.008 0.000 2.563 251 S HA 0.288 4.753 4.470 -0.009 0.000 0.294 251 S C 1.636 176.272 174.600 0.060 0.000 1.279 251 S CA 0.866 59.086 58.200 0.034 0.000 1.069 251 S CB -0.534 62.685 63.200 0.032 0.000 0.828 251 S HN 0.938 nan 8.310 nan 0.000 0.497 252 G N 2.170 111.021 108.800 0.084 0.000 2.234 252 G HA2 -0.220 3.735 3.960 -0.009 0.000 0.235 252 G HA3 -0.220 3.735 3.960 -0.009 0.000 0.235 252 G C 0.547 175.513 174.900 0.111 0.000 0.997 252 G CA -0.054 45.101 45.100 0.092 0.000 0.623 252 G HN 0.581 nan 8.290 nan 0.000 0.514 253 Q N 0.211 120.085 119.800 0.123 0.000 2.247 253 Q HA 0.296 4.631 4.340 -0.009 0.000 0.204 253 Q C 1.792 177.953 176.000 0.268 0.000 0.872 253 Q CA 0.627 56.536 55.803 0.177 0.000 0.951 253 Q CB 0.430 29.285 28.738 0.195 0.000 1.099 253 Q HN 0.659 nan 8.270 nan 0.000 0.501 254 E N 1.051 121.380 120.200 0.216 0.000 2.147 254 E HA -0.243 4.101 4.350 -0.009 0.000 0.199 254 E C 1.545 178.367 176.600 0.370 0.000 1.005 254 E CA 1.486 58.036 56.400 0.250 0.000 0.810 254 E CB 0.032 29.890 29.700 0.263 0.000 0.736 254 E HN 0.360 nan 8.360 nan 0.000 0.460 255 Q N -0.108 119.866 119.800 0.291 0.000 2.364 255 Q HA -0.026 4.309 4.340 -0.009 0.000 0.207 255 Q C 1.654 177.765 176.000 0.184 0.000 0.970 255 Q CA 0.876 56.817 55.803 0.231 0.000 0.888 255 Q CB -0.077 28.754 28.738 0.155 0.000 0.951 255 Q HN 0.204 nan 8.270 nan 0.000 0.469 256 R N -0.549 120.043 120.500 0.153 0.000 2.235 256 R HA -0.014 4.321 4.340 -0.009 0.000 0.213 256 R C -0.165 176.036 176.300 -0.165 0.000 1.059 256 R CA 0.545 56.597 56.100 -0.079 0.000 0.997 256 R CB 0.083 30.199 30.300 -0.307 0.000 0.884 256 R HN 0.280 nan 8.270 nan 0.000 0.462 257 Y N 0.500 120.890 120.300 0.151 0.000 2.330 257 Y HA 0.210 4.754 4.550 -0.011 0.000 0.336 257 Y C 0.433 176.559 175.900 0.376 0.000 1.036 257 Y CA -0.750 57.491 58.100 0.235 0.000 1.125 257 Y CB 1.772 40.271 38.460 0.066 0.000 1.194 257 Y HN -0.120 nan 8.280 nan 0.000 0.469 258 T N -0.578 114.297 114.554 0.535 0.000 2.876 258 T HA 0.443 4.787 4.350 -0.009 0.000 0.289 258 T C -0.872 173.899 174.700 0.118 0.000 1.014 258 T CA -0.861 61.405 62.100 0.276 0.000 0.986 258 T CB 1.209 70.117 68.868 0.067 0.000 1.021 258 T HN 0.759 nan 8.240 nan 0.000 0.458 259 c N 3.535 121.917 118.600 -0.362 0.000 2.330 259 c HA 0.714 5.278 4.570 -0.009 0.000 0.344 259 c C -0.735 172.971 174.090 -0.640 0.000 1.273 259 c CA -0.230 55.657 56.329 -0.737 0.000 1.879 259 c CB -1.205 40.714 42.510 -0.985 0.000 2.376 259 c HN 1.029 nan 8.230 nan 0.000 0.534 260 H N 2.882 121.802 119.070 -0.250 0.000 2.529 260 H HA 0.611 5.161 4.556 -0.010 0.000 0.348 260 H C -0.612 174.627 175.328 -0.149 0.000 1.079 260 H CA -0.475 55.489 56.048 -0.139 0.000 1.198 260 H CB 1.527 31.242 29.762 -0.078 0.000 1.521 260 H HN 0.467 nan 8.280 nan 0.000 0.514 261 V N 3.792 123.690 119.914 -0.026 0.000 2.444 261 V HA 0.297 4.412 4.120 -0.009 0.000 0.294 261 V C -0.452 175.626 176.094 -0.026 0.000 1.022 261 V CA -0.831 61.431 62.300 -0.064 0.000 0.850 261 V CB 1.396 33.164 31.823 -0.091 0.000 0.992 261 V HN 0.757 nan 8.190 nan 0.000 0.426 262 Q N 4.227 124.006 119.800 -0.035 0.000 2.322 262 Q HA 0.600 4.934 4.340 -0.009 0.000 0.265 262 Q C -0.901 175.101 176.000 0.004 0.000 0.985 262 Q CA -0.487 55.307 55.803 -0.016 0.000 0.849 262 Q CB 2.334 31.054 28.738 -0.030 0.000 1.274 262 Q HN 0.813 nan 8.270 nan 0.000 0.449 263 H N 1.424 120.440 119.070 -0.090 0.000 3.046 263 H HA 0.041 4.591 4.556 -0.010 0.000 0.363 263 H C 0.084 175.391 175.328 -0.034 0.000 1.203 263 H CA -0.268 55.724 56.048 -0.093 0.000 1.169 263 H CB 1.765 31.449 29.762 -0.130 0.000 1.851 263 H HN 0.898 nan 8.280 nan 0.000 0.546 264 E N 1.757 121.630 120.200 -0.546 0.000 2.333 264 E HA -0.076 4.269 4.350 -0.009 0.000 0.198 264 E C 1.255 177.823 176.600 -0.052 0.000 1.007 264 E CA 1.031 57.274 56.400 -0.261 0.000 0.845 264 E CB -0.042 29.503 29.700 -0.258 0.000 0.766 264 E HN 0.650 nan 8.360 nan 0.000 0.507 265 G N 1.172 110.058 108.800 0.144 0.000 2.920 265 G HA2 0.142 4.096 3.960 -0.009 0.000 0.208 265 G HA3 0.142 4.096 3.960 -0.009 0.000 0.208 265 G C 0.436 175.450 174.900 0.191 0.000 1.159 265 G CA -0.203 45.062 45.100 0.275 0.000 0.784 265 G HN 0.056 nan 8.290 nan 0.000 0.535 266 L N 0.340 121.651 121.223 0.147 0.000 2.325 266 L HA 0.329 4.663 4.340 -0.009 0.000 0.281 266 L C -1.552 175.351 176.870 0.054 0.000 1.004 266 L CA -1.922 52.973 54.840 0.092 0.000 0.823 266 L CB 2.546 44.655 42.059 0.082 0.000 1.236 266 L HN -0.124 nan 8.230 nan 0.000 0.415 267 P HA -0.068 nan 4.420 nan 0.000 0.216 267 P C -0.426 176.887 177.300 0.021 0.000 1.153 267 P CA 1.299 64.417 63.100 0.030 0.000 0.848 267 P CB 0.279 31.997 31.700 0.029 0.000 0.787 268 K N -1.175 119.239 120.400 0.025 0.000 2.385 268 K HA 0.472 4.786 4.320 -0.009 0.000 0.248 268 K C -2.706 173.910 176.600 0.026 0.000 0.955 268 K CA -2.489 53.810 56.287 0.021 0.000 0.816 268 K CB 0.872 33.385 32.500 0.021 0.000 1.250 268 K HN -0.240 nan 8.250 nan 0.000 0.434 269 P HA -0.043 nan 4.420 nan 0.000 0.267 269 P C -1.032 176.289 177.300 0.035 0.000 1.200 269 P CA -0.349 62.770 63.100 0.032 0.000 0.772 269 P CB 0.336 32.060 31.700 0.042 0.000 0.855 270 L N 2.136 123.371 121.223 0.020 0.000 2.334 270 L HA 0.677 5.011 4.340 -0.009 0.000 0.275 270 L C -0.542 176.304 176.870 -0.041 0.000 1.036 270 L CA 0.281 55.120 54.840 -0.001 0.000 0.807 270 L CB 1.557 43.613 42.059 -0.005 0.000 1.231 270 L HN 0.217 nan 8.230 nan 0.000 0.438 271 T N 5.045 119.558 114.554 -0.068 0.000 2.824 271 T HA 0.727 5.071 4.350 -0.009 0.000 0.282 271 T C -0.674 173.944 174.700 -0.137 0.000 0.993 271 T CA -0.218 61.771 62.100 -0.184 0.000 0.967 271 T CB 1.163 69.941 68.868 -0.149 0.000 0.960 271 T HN 0.466 nan 8.240 nan 0.000 0.441 272 L N 3.025 124.139 121.223 -0.181 0.000 2.333 272 L HA 0.747 5.081 4.340 -0.009 0.000 0.269 272 L C 0.150 177.023 176.870 0.005 0.000 1.010 272 L CA -0.730 54.071 54.840 -0.065 0.000 0.818 272 L CB 1.777 43.809 42.059 -0.044 0.000 1.306 272 L HN 0.483 nan 8.230 nan 0.000 0.430 273 R N 0.278 120.836 120.500 0.096 0.000 2.771 273 R HA 0.375 4.709 4.340 -0.009 0.000 0.274 273 R C -1.286 175.172 176.300 0.263 0.000 0.987 273 R CA -0.716 55.500 56.100 0.194 0.000 0.908 273 R CB 2.170 32.547 30.300 0.129 0.000 1.213 273 R HN 0.613 nan 8.270 nan 0.000 0.468 274 W N 0.000 121.394 121.300 0.156 0.000 2.388 274 W HA 0.000 4.655 4.660 -0.008 0.000 0.303 274 W CA 0.000 57.421 57.345 0.127 0.000 1.226 274 W CB 0.000 29.555 29.460 0.158 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535