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 2aj9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEIATTSGA RSVGLLSVGA YRPERVVTND EICQHIDSSD EAIYTRTGIK DATA SEQUENCE TRRFAADDES AASMATEACR RALSNAGLSA ADIDGVIVTT NTHFLQTPPA DATA SEQUENCE APMVAASLGA KGILGFDLSA GCAGFGYALG AAADMIRGGG AATMLVVGTE DATA SEQUENCE KLSPTIDMYD AGNCFIFADG AAAVVVGETP FQGIGPTVAG SDGEQADAIR DATA SEQUENCE QDIDWITFAQ NPSGPRPFVR LEGPAVFRWA AFKMGDVGRR AMDAAGVRPD DATA SEQUENCE QIDVFVPHQA NSRINELLVK NLQLRPDAVV ANDIEHTGNT SAASIPLAMA DATA SEQUENCE ELLTTGAAKP GDLALLIGYG AGLSYAAQVV RMPK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 T N 0.112 114.665 114.554 -0.002 0.000 2.937 2 T HA 0.260 4.565 4.350 -0.075 0.000 0.316 2 T C -0.185 174.514 174.700 -0.002 0.000 1.079 2 T CA -0.010 62.089 62.100 -0.002 0.000 1.131 2 T CB 0.356 69.223 68.868 -0.002 0.000 1.000 2 T HN 0.653 nan 8.240 nan 0.000 0.549 3 E N 1.100 121.299 120.200 -0.002 0.000 2.248 3 E HA 0.428 4.732 4.350 -0.075 0.000 0.272 3 E C -0.151 176.448 176.600 -0.002 0.000 1.008 3 E CA -0.843 55.556 56.400 -0.002 0.000 0.856 3 E CB 1.451 31.150 29.700 -0.001 0.000 1.120 3 E HN 0.599 nan 8.360 nan 0.000 0.397 4 I N 2.568 123.137 120.570 -0.002 0.000 2.436 4 I HA 0.085 4.210 4.170 -0.075 0.000 0.289 4 I C 0.621 176.736 176.117 -0.002 0.000 1.083 4 I CA -0.195 61.104 61.300 -0.003 0.000 1.372 4 I CB 0.562 38.559 38.000 -0.003 0.000 1.408 4 I HN 0.544 nan 8.210 nan 0.000 0.516 5 A N 5.876 128.695 122.820 -0.002 0.000 2.409 5 A HA 0.513 4.788 4.320 -0.075 0.000 0.246 5 A C 0.392 177.975 177.584 -0.001 0.000 1.099 5 A CA -0.001 52.035 52.037 -0.001 0.000 0.789 5 A CB 0.172 19.171 19.000 -0.001 0.000 1.053 5 A HN 0.753 nan 8.150 nan 0.000 0.503 6 T N -1.409 113.144 114.554 -0.001 0.000 2.888 6 T HA 0.713 5.017 4.350 -0.075 0.000 0.288 6 T C -0.113 174.587 174.700 0.000 0.000 1.063 6 T CA -0.212 61.888 62.100 -0.000 0.000 1.010 6 T CB 1.645 70.513 68.868 0.000 0.000 1.214 6 T HN 0.882 nan 8.240 nan 0.000 0.533 7 T N -0.170 114.385 114.554 0.001 0.000 2.831 7 T HA 0.837 5.142 4.350 -0.075 0.000 0.287 7 T C -1.395 173.307 174.700 0.002 0.000 1.070 7 T CA -0.100 62.001 62.100 0.002 0.000 1.010 7 T CB 1.308 70.178 68.868 0.002 0.000 1.264 7 T HN 1.360 nan 8.240 nan 0.000 0.532 8 S N -0.581 115.120 115.700 0.002 0.000 2.611 8 S HA 0.760 5.185 4.470 -0.075 0.000 0.270 8 S C -0.433 174.168 174.600 0.002 0.000 1.131 8 S CA -0.186 58.016 58.200 0.003 0.000 0.826 8 S CB 1.015 64.216 63.200 0.002 0.000 1.095 8 S HN 1.294 nan 8.310 nan 0.000 0.461 9 G N 0.172 108.973 108.800 0.002 0.000 3.021 9 G HA2 0.806 4.721 3.960 -0.075 0.000 0.290 9 G HA3 0.806 4.721 3.960 -0.075 0.000 0.290 9 G C -0.300 174.599 174.900 -0.002 0.000 1.291 9 G CA -0.391 44.709 45.100 -0.000 0.000 0.834 9 G HN 1.618 nan 8.290 nan 0.000 0.564 10 A N -0.132 122.686 122.820 -0.004 0.000 2.522 10 A HA 0.392 4.667 4.320 -0.075 0.000 0.256 10 A C 1.544 179.127 177.584 -0.001 0.000 1.086 10 A CA 0.374 52.407 52.037 -0.007 0.000 0.763 10 A CB -0.007 18.986 19.000 -0.010 0.000 1.024 10 A HN 0.784 nan 8.150 nan 0.000 0.502 11 R N 1.939 122.438 120.500 -0.001 0.000 2.236 11 R HA 0.044 4.339 4.340 -0.075 0.000 0.208 11 R C 0.633 176.940 176.300 0.011 0.000 1.036 11 R CA 1.061 57.165 56.100 0.006 0.000 1.001 11 R CB -0.095 30.209 30.300 0.007 0.000 0.896 11 R HN 0.455 nan 8.270 nan 0.000 0.464 12 S N 1.476 117.178 115.700 0.005 0.000 2.420 12 S HA 0.433 4.857 4.470 -0.075 0.000 0.313 12 S C -0.387 174.222 174.600 0.014 0.000 1.079 12 S CA -0.710 57.498 58.200 0.013 0.000 1.104 12 S CB 1.049 64.245 63.200 -0.008 0.000 0.969 12 S HN 0.262 nan 8.310 nan 0.000 0.471 13 V N 2.373 122.303 119.914 0.027 0.000 3.007 13 V HA 1.089 5.164 4.120 -0.075 0.000 0.311 13 V C 0.110 176.226 176.094 0.037 0.000 1.120 13 V CA -0.150 62.165 62.300 0.025 0.000 0.980 13 V CB 1.415 33.248 31.823 0.016 0.000 1.033 13 V HN 0.936 nan 8.190 nan 0.000 0.429 14 G N 1.499 110.321 108.800 0.037 0.000 2.706 14 G HA2 0.581 4.496 3.960 -0.075 0.000 0.307 14 G HA3 0.581 4.496 3.960 -0.075 0.000 0.307 14 G C -1.596 173.331 174.900 0.044 0.000 1.307 14 G CA -1.147 43.981 45.100 0.047 0.000 0.790 14 G HN 0.925 nan 8.290 nan 0.000 0.503 15 L N 1.540 122.797 121.223 0.055 0.000 2.260 15 L HA 0.336 4.630 4.340 -0.075 0.000 0.289 15 L C 1.046 177.948 176.870 0.052 0.000 1.057 15 L CA -0.450 54.426 54.840 0.060 0.000 0.811 15 L CB 1.322 43.429 42.059 0.080 0.000 1.184 15 L HN 0.397 nan 8.230 nan 0.000 0.429 16 L N 2.153 123.403 121.223 0.045 0.000 2.375 16 L HA 0.073 4.368 4.340 -0.075 0.000 0.215 16 L C 0.830 177.723 176.870 0.038 0.000 1.108 16 L CA 0.399 55.262 54.840 0.038 0.000 0.830 16 L CB 0.043 42.120 42.059 0.029 0.000 0.959 16 L HN 0.853 nan 8.230 nan 0.000 0.457 17 S N -2.151 113.576 115.700 0.044 0.000 2.663 17 S HA 0.499 4.924 4.470 -0.075 0.000 0.264 17 S C -1.274 173.356 174.600 0.050 0.000 1.112 17 S CA -0.780 57.445 58.200 0.041 0.000 0.823 17 S CB 2.193 65.413 63.200 0.033 0.000 1.111 17 S HN -0.195 nan 8.310 nan 0.000 0.476 18 V N -0.049 119.890 119.914 0.041 0.000 2.851 18 V HA 0.860 4.935 4.120 -0.075 0.000 0.307 18 V C -0.230 175.884 176.094 0.032 0.000 1.129 18 V CA 0.583 62.907 62.300 0.041 0.000 0.932 18 V CB 1.595 33.435 31.823 0.029 0.000 1.024 18 V HN 1.822 nan 8.190 nan 0.000 0.426 19 G N 3.970 112.791 108.800 0.036 0.000 2.591 19 G HA2 0.893 4.807 3.960 -0.075 0.000 0.306 19 G HA3 0.893 4.807 3.960 -0.075 0.000 0.306 19 G C -1.005 173.922 174.900 0.045 0.000 1.334 19 G CA -0.169 44.955 45.100 0.040 0.000 0.981 19 G HN 1.498 nan 8.290 nan 0.000 0.491 20 A N 1.017 123.869 122.820 0.053 0.000 2.371 20 A HA 0.727 5.002 4.320 -0.075 0.000 0.311 20 A C -1.880 175.773 177.584 0.116 0.000 1.068 20 A CA -0.694 51.378 52.037 0.059 0.000 0.744 20 A CB 1.692 20.701 19.000 0.015 0.000 1.239 20 A HN 1.152 nan 8.150 nan 0.000 0.435 21 Y N 2.190 122.494 120.300 0.007 0.000 2.326 21 Y HA 0.633 5.140 4.550 -0.072 0.000 0.331 21 Y C -0.277 175.637 175.900 0.024 0.000 0.962 21 Y CA -0.680 57.429 58.100 0.016 0.000 1.167 21 Y CB 1.241 39.711 38.460 0.016 0.000 1.148 21 Y HN 0.674 nan 8.280 nan 0.000 0.463 22 R N 7.246 127.379 120.500 -0.613 0.000 2.310 22 R HA 0.427 4.722 4.340 -0.075 0.000 0.324 22 R C -2.641 173.260 176.300 -0.666 0.000 0.955 22 R CA -1.889 53.925 56.100 -0.475 0.000 0.830 22 R CB 0.910 31.088 30.300 -0.203 0.000 1.154 22 R HN 0.505 nan 8.270 nan 0.000 0.458 23 P HA -0.167 nan 4.420 nan 0.000 0.269 23 P C 0.312 177.534 177.300 -0.131 0.000 1.205 23 P CA 0.172 63.128 63.100 -0.239 0.000 0.780 23 P CB 0.724 32.424 31.700 -0.000 0.000 0.858 24 E N 1.805 121.984 120.200 -0.035 0.000 2.046 24 E HA -0.120 4.185 4.350 -0.075 0.000 0.190 24 E C 0.643 177.247 176.600 0.006 0.000 0.982 24 E CA 0.316 56.711 56.400 -0.008 0.000 0.800 24 E CB 0.097 29.817 29.700 0.032 0.000 0.756 24 E HN 0.231 nan 8.360 nan 0.000 0.449 25 R N 1.323 121.846 120.500 0.039 0.000 2.484 25 R HA 0.042 4.337 4.340 -0.075 0.000 0.293 25 R C -1.099 175.194 176.300 -0.011 0.000 1.023 25 R CA 0.062 56.182 56.100 0.033 0.000 1.037 25 R CB 0.726 31.078 30.300 0.087 0.000 0.951 25 R HN 0.006 nan 8.270 nan 0.000 0.418 26 V N 6.114 126.001 119.914 -0.046 0.000 2.311 26 V HA 0.150 4.224 4.120 -0.075 0.000 0.275 26 V C 0.117 176.126 176.094 -0.142 0.000 1.022 26 V CA -0.605 61.645 62.300 -0.084 0.000 0.830 26 V CB 1.541 33.329 31.823 -0.058 0.000 1.012 26 V HN 0.415 nan 8.190 nan 0.000 0.452 27 V N 5.344 125.098 119.914 -0.267 0.000 2.432 27 V HA 0.366 4.441 4.120 -0.075 0.000 0.275 27 V C 0.866 176.826 176.094 -0.223 0.000 1.043 27 V CA -0.193 61.905 62.300 -0.337 0.000 0.925 27 V CB 1.724 33.087 31.823 -0.766 0.000 0.985 27 V HN 0.992 nan 8.190 nan 0.000 0.466 28 T N 1.485 115.951 114.554 -0.146 0.000 2.862 28 T HA 0.251 4.556 4.350 -0.075 0.000 0.276 28 T C 1.034 175.686 174.700 -0.081 0.000 0.974 28 T CA -0.683 61.357 62.100 -0.100 0.000 0.966 28 T CB 0.864 69.684 68.868 -0.080 0.000 1.072 28 T HN 0.448 nan 8.240 nan 0.000 0.538 29 N N 0.748 119.412 118.700 -0.060 0.000 2.188 29 N HA -0.075 4.620 4.740 -0.075 0.000 0.184 29 N C 1.260 176.743 175.510 -0.044 0.000 1.018 29 N CA 1.288 54.312 53.050 -0.043 0.000 0.858 29 N CB -0.492 37.959 38.487 -0.059 0.000 0.989 29 N HN 0.672 nan 8.380 nan 0.000 0.426 30 D N 0.543 120.910 120.400 -0.055 0.000 2.178 30 D HA -0.131 4.463 4.640 -0.075 0.000 0.202 30 D C 1.674 177.939 176.300 -0.057 0.000 0.974 30 D CA 0.698 54.666 54.000 -0.054 0.000 0.841 30 D CB -0.069 40.698 40.800 -0.054 0.000 0.953 30 D HN 0.471 nan 8.370 nan 0.000 0.478 31 E N 0.072 120.235 120.200 -0.061 0.000 2.274 31 E HA -0.073 4.231 4.350 -0.075 0.000 0.194 31 E C 1.666 178.231 176.600 -0.059 0.000 0.996 31 E CA 0.494 56.853 56.400 -0.067 0.000 0.840 31 E CB 0.084 29.742 29.700 -0.071 0.000 0.772 31 E HN 0.310 nan 8.360 nan 0.000 0.491 32 I N -0.045 120.512 120.570 -0.022 0.000 2.867 32 I HA -0.117 4.008 4.170 -0.075 0.000 0.265 32 I C 1.546 177.690 176.117 0.045 0.000 1.162 32 I CA 0.005 61.334 61.300 0.048 0.000 1.471 32 I CB 0.220 38.292 38.000 0.120 0.000 1.123 32 I HN 0.207 nan 8.210 nan 0.000 0.440 33 C N 1.104 120.406 119.300 0.004 0.000 2.536 33 C HA -0.002 4.412 4.460 -0.075 0.000 0.285 33 C C 2.287 177.253 174.990 -0.040 0.000 1.371 33 C CA 0.251 59.272 59.018 0.005 0.000 1.675 33 C CB -1.822 25.908 27.740 -0.018 0.000 1.689 33 C HN 0.495 nan 8.230 nan 0.000 0.589 34 Q N -0.743 118.971 119.800 -0.143 0.000 2.435 34 Q HA -0.042 4.253 4.340 -0.075 0.000 0.207 34 Q C 0.924 176.748 176.000 -0.294 0.000 0.956 34 Q CA 1.039 56.676 55.803 -0.277 0.000 0.917 34 Q CB 0.078 28.531 28.738 -0.474 0.000 0.997 34 Q HN 0.843 nan 8.270 nan 0.000 0.497 35 H N -2.169 116.966 119.070 0.109 0.000 3.535 35 H HA 0.290 4.800 4.556 -0.076 0.000 0.260 35 H C -0.589 174.831 175.328 0.154 0.000 1.173 35 H CA -0.433 55.713 56.048 0.163 0.000 1.168 35 H CB 1.407 31.302 29.762 0.222 0.000 1.568 35 H HN -0.016 nan 8.280 nan 0.000 0.602 36 I N 0.977 121.666 120.570 0.199 0.000 2.646 36 I HA 0.088 4.213 4.170 -0.075 0.000 0.299 36 I C -0.741 175.432 176.117 0.093 0.000 1.036 36 I CA -0.803 60.594 61.300 0.162 0.000 1.074 36 I CB 1.900 40.029 38.000 0.216 0.000 1.258 36 I HN -0.006 nan 8.210 nan 0.000 0.430 37 D N 4.464 124.908 120.400 0.072 0.000 2.619 37 D HA 0.273 4.868 4.640 -0.075 0.000 0.224 37 D C -0.574 175.740 176.300 0.024 0.000 1.133 37 D CA 0.445 54.468 54.000 0.037 0.000 1.017 37 D CB 0.228 41.043 40.800 0.025 0.000 1.077 37 D HN 0.382 nan 8.370 nan 0.000 0.503 38 S N 0.956 116.661 115.700 0.007 0.000 2.851 38 S HA 0.779 5.204 4.470 -0.075 0.000 0.313 38 S C -0.976 173.593 174.600 -0.051 0.000 1.163 38 S CA -0.614 57.565 58.200 -0.035 0.000 0.850 38 S CB 1.482 64.638 63.200 -0.073 0.000 1.245 38 S HN 0.159 nan 8.310 nan 0.000 0.558 39 S N -0.332 115.320 115.700 -0.081 0.000 2.697 39 S HA 0.389 4.814 4.470 -0.075 0.000 0.289 39 S C 0.028 174.575 174.600 -0.088 0.000 1.149 39 S CA -0.386 57.773 58.200 -0.068 0.000 0.850 39 S CB 1.545 64.717 63.200 -0.045 0.000 1.151 39 S HN 0.820 nan 8.310 nan 0.000 0.491 40 D N 0.951 121.312 120.400 -0.065 0.000 2.097 40 D HA -0.098 4.496 4.640 -0.075 0.000 0.195 40 D C 1.507 177.790 176.300 -0.029 0.000 0.989 40 D CA 1.548 55.511 54.000 -0.062 0.000 0.827 40 D CB 0.083 40.845 40.800 -0.063 0.000 0.966 40 D HN 0.581 nan 8.370 nan 0.000 0.456 41 E N -0.552 119.643 120.200 -0.009 0.000 2.158 41 E HA -0.044 4.261 4.350 -0.075 0.000 0.191 41 E C 1.941 178.560 176.600 0.031 0.000 0.982 41 E CA 0.602 57.035 56.400 0.055 0.000 0.823 41 E CB 0.023 29.749 29.700 0.042 0.000 0.766 41 E HN 0.297 nan 8.360 nan 0.000 0.468 42 A N 1.180 123.979 122.820 -0.035 0.000 1.902 42 A HA -0.164 4.111 4.320 -0.075 0.000 0.217 42 A C 2.127 179.634 177.584 -0.128 0.000 1.181 42 A CA 1.069 53.063 52.037 -0.072 0.000 0.623 42 A CB -0.483 18.463 19.000 -0.088 0.000 0.818 42 A HN 0.219 nan 8.150 nan 0.000 0.443 43 I N -2.366 118.086 120.570 -0.197 0.000 2.233 43 I HA -0.212 3.912 4.170 -0.075 0.000 0.243 43 I C 2.472 178.525 176.117 -0.107 0.000 1.093 43 I CA 1.617 62.722 61.300 -0.325 0.000 1.380 43 I CB -0.472 37.252 38.000 -0.460 0.000 1.067 43 I HN 0.543 nan 8.210 nan 0.000 0.413 44 Y N 1.980 122.201 120.300 -0.131 0.000 2.207 44 Y HA -0.340 4.164 4.550 -0.076 0.000 0.287 44 Y C 2.854 178.727 175.900 -0.044 0.000 1.156 44 Y CA 2.198 60.256 58.100 -0.071 0.000 1.182 44 Y CB -0.142 38.283 38.460 -0.057 0.000 0.979 44 Y HN 0.295 nan 8.280 nan 0.000 0.521 45 T N -1.976 112.488 114.554 -0.150 0.000 2.812 45 T HA -0.127 4.178 4.350 -0.075 0.000 0.264 45 T C 1.930 176.551 174.700 -0.132 0.000 1.042 45 T CA 1.279 63.259 62.100 -0.200 0.000 1.140 45 T CB -0.387 68.427 68.868 -0.088 0.000 0.870 45 T HN 0.295 nan 8.240 nan 0.000 0.445 46 R N 1.040 121.493 120.500 -0.079 0.000 2.153 46 R HA 0.031 4.326 4.340 -0.075 0.000 0.218 46 R C 2.376 178.694 176.300 0.030 0.000 1.072 46 R CA 1.589 57.682 56.100 -0.013 0.000 0.990 46 R CB 0.004 30.306 30.300 0.003 0.000 0.889 46 R HN 0.692 nan 8.270 nan 0.000 0.452 47 T N -5.992 108.557 114.554 -0.008 0.000 2.954 47 T HA 0.228 4.533 4.350 -0.075 0.000 0.252 47 T C 1.215 175.897 174.700 -0.030 0.000 0.983 47 T CA 0.459 62.577 62.100 0.031 0.000 0.941 47 T CB 1.112 70.046 68.868 0.111 0.000 1.141 47 T HN 0.238 nan 8.240 nan 0.000 0.500 48 G N 1.730 110.457 108.800 -0.121 0.000 2.143 48 G HA2 -0.181 3.734 3.960 -0.075 0.000 0.249 48 G HA3 -0.181 3.734 3.960 -0.075 0.000 0.249 48 G C -0.044 174.909 174.900 0.089 0.000 0.981 48 G CA 0.200 45.202 45.100 -0.164 0.000 0.665 48 G HN 0.686 nan 8.290 nan 0.000 0.528 49 I N -0.172 120.479 120.570 0.134 0.000 2.359 49 I HA 0.436 4.560 4.170 -0.075 0.000 0.294 49 I C 1.028 177.255 176.117 0.184 0.000 0.987 49 I CA -0.941 60.447 61.300 0.146 0.000 1.225 49 I CB 1.620 39.679 38.000 0.098 0.000 1.366 49 I HN -0.174 nan 8.210 nan 0.000 0.466 50 K N 2.647 123.115 120.400 0.113 0.000 2.344 50 K HA 0.231 4.506 4.320 -0.075 0.000 0.200 50 K C 0.506 177.099 176.600 -0.012 0.000 1.132 50 K CA 0.873 57.163 56.287 0.006 0.000 0.935 50 K CB 0.609 33.060 32.500 -0.082 0.000 1.089 50 K HN 0.851 nan 8.250 nan 0.000 0.496 51 T N -0.573 113.986 114.554 0.008 0.000 2.762 51 T HA 0.685 4.990 4.350 -0.075 0.000 0.301 51 T C -1.183 173.511 174.700 -0.011 0.000 1.299 51 T CA -0.977 61.109 62.100 -0.022 0.000 1.005 51 T CB 2.688 71.539 68.868 -0.030 0.000 1.377 51 T HN 0.105 nan 8.240 nan 0.000 0.504 52 R N 0.071 120.535 120.500 -0.061 0.000 2.692 52 R HA 0.520 4.815 4.340 -0.075 0.000 0.269 52 R C -1.704 174.553 176.300 -0.072 0.000 1.030 52 R CA -0.888 55.195 56.100 -0.028 0.000 0.882 52 R CB 0.983 31.304 30.300 0.035 0.000 1.250 52 R HN 0.673 nan 8.270 nan 0.000 0.465 53 R N 1.159 121.680 120.500 0.036 0.000 2.457 53 R HA 0.552 4.847 4.340 -0.075 0.000 0.284 53 R C -0.599 175.907 176.300 0.344 0.000 1.024 53 R CA -0.574 55.570 56.100 0.073 0.000 1.025 53 R CB 0.193 30.517 30.300 0.040 0.000 1.063 53 R HN 0.426 nan 8.270 nan 0.000 0.493 54 F N -0.101 119.867 119.950 0.031 0.000 2.520 54 F HA 0.525 5.005 4.527 -0.079 0.000 0.322 54 F C 0.420 176.253 175.800 0.054 0.000 1.103 54 F CA -1.925 56.106 58.000 0.053 0.000 0.926 54 F CB 1.736 40.772 39.000 0.059 0.000 1.154 54 F HN 0.563 nan 8.300 nan 0.000 0.453 55 A N 1.883 124.832 122.820 0.216 0.000 2.322 55 A HA 0.747 5.022 4.320 -0.075 0.000 0.269 55 A C 0.047 177.717 177.584 0.143 0.000 1.094 55 A CA -0.123 52.013 52.037 0.165 0.000 0.807 55 A CB 0.259 19.350 19.000 0.151 0.000 1.047 55 A HN 0.958 nan 8.150 nan 0.000 0.487 56 A N 0.717 123.618 122.820 0.135 0.000 2.429 56 A HA 0.289 4.564 4.320 -0.075 0.000 0.242 56 A C 0.792 178.427 177.584 0.085 0.000 1.088 56 A CA 0.167 52.268 52.037 0.107 0.000 0.784 56 A CB -0.003 19.057 19.000 0.099 0.000 1.038 56 A HN 0.829 nan 8.150 nan 0.000 0.501 57 D N 0.225 120.664 120.400 0.066 0.000 2.218 57 D HA -0.149 4.446 4.640 -0.075 0.000 0.204 57 D C 1.059 177.385 176.300 0.044 0.000 0.976 57 D CA 1.771 55.799 54.000 0.047 0.000 0.853 57 D CB -0.098 40.723 40.800 0.034 0.000 0.939 57 D HN 0.763 nan 8.370 nan 0.000 0.481 58 D N 0.273 120.702 120.400 0.048 0.000 2.349 58 D HA -0.062 4.533 4.640 -0.075 0.000 0.215 58 D C 0.388 176.718 176.300 0.050 0.000 1.016 58 D CA 0.165 54.190 54.000 0.041 0.000 0.870 58 D CB -0.275 40.545 40.800 0.034 0.000 0.917 58 D HN 0.178 nan 8.370 nan 0.000 0.524 59 E N 0.236 120.478 120.200 0.070 0.000 2.319 59 E HA 0.426 4.731 4.350 -0.075 0.000 0.268 59 E C 0.019 176.672 176.600 0.088 0.000 1.050 59 E CA -0.437 56.011 56.400 0.079 0.000 0.878 59 E CB 1.333 31.107 29.700 0.123 0.000 1.066 59 E HN 0.248 nan 8.360 nan 0.000 0.406 60 S N -0.096 115.650 115.700 0.077 0.000 2.720 60 S HA 0.580 5.005 4.470 -0.075 0.000 0.287 60 S C 0.678 175.312 174.600 0.057 0.000 1.168 60 S CA -0.280 57.970 58.200 0.084 0.000 0.832 60 S CB 1.159 64.405 63.200 0.077 0.000 1.166 60 S HN 0.493 nan 8.310 nan 0.000 0.493 61 A N 0.849 123.682 122.820 0.022 0.000 1.883 61 A HA 0.198 4.473 4.320 -0.075 0.000 0.217 61 A C 2.343 179.927 177.584 0.001 0.000 1.186 61 A CA 2.256 54.290 52.037 -0.005 0.000 0.624 61 A CB -1.775 17.184 19.000 -0.068 0.000 0.822 61 A HN 1.461 nan 8.150 nan 0.000 0.444 62 A N 0.205 123.033 122.820 0.014 0.000 1.858 62 A HA -0.126 4.149 4.320 -0.075 0.000 0.216 62 A C 2.587 180.154 177.584 -0.028 0.000 1.190 62 A CA 2.704 54.732 52.037 -0.015 0.000 0.617 62 A CB -1.224 17.784 19.000 0.014 0.000 0.827 62 A HN 1.119 nan 8.150 nan 0.000 0.443 63 S N -0.085 115.603 115.700 -0.020 0.000 2.370 63 S HA -0.237 4.188 4.470 -0.075 0.000 0.226 63 S C 2.042 176.568 174.600 -0.123 0.000 1.033 63 S CA 2.048 60.212 58.200 -0.061 0.000 1.011 63 S CB -0.672 62.502 63.200 -0.042 0.000 0.852 63 S HN 0.506 nan 8.310 nan 0.000 0.457 64 M N 1.295 120.852 119.600 -0.071 0.000 2.319 64 M HA 0.104 4.539 4.480 -0.075 0.000 0.265 64 M C 2.712 178.982 176.300 -0.049 0.000 1.068 64 M CA 1.172 56.420 55.300 -0.086 0.000 1.118 64 M CB -0.695 32.015 32.600 0.184 0.000 1.395 64 M HN 0.562 nan 8.290 nan 0.000 0.435 65 A N 0.308 123.112 122.820 -0.026 0.000 1.858 65 A HA -0.196 4.079 4.320 -0.075 0.000 0.216 65 A C 2.259 179.818 177.584 -0.041 0.000 1.190 65 A CA 2.453 54.478 52.037 -0.019 0.000 0.617 65 A CB -1.294 17.687 19.000 -0.032 0.000 0.827 65 A HN 0.470 nan 8.150 nan 0.000 0.443 66 T N -0.847 113.666 114.554 -0.067 0.000 2.635 66 T HA -0.253 4.052 4.350 -0.075 0.000 0.267 66 T C 1.878 176.522 174.700 -0.093 0.000 1.040 66 T CA 2.295 64.350 62.100 -0.074 0.000 1.156 66 T CB -0.347 68.477 68.868 -0.074 0.000 0.863 66 T HN 0.515 nan 8.240 nan 0.000 0.430 67 E N 0.686 120.781 120.200 -0.174 0.000 2.153 67 E HA 0.048 4.353 4.350 -0.075 0.000 0.194 67 E C 2.100 178.648 176.600 -0.087 0.000 0.988 67 E CA 1.446 57.705 56.400 -0.235 0.000 0.811 67 E CB -0.762 28.549 29.700 -0.648 0.000 0.746 67 E HN 0.637 nan 8.360 nan 0.000 0.466 68 A N -0.613 122.196 122.820 -0.018 0.000 1.970 68 A HA -0.084 4.191 4.320 -0.075 0.000 0.216 68 A C 2.435 180.038 177.584 0.032 0.000 1.170 68 A CA 1.042 53.117 52.037 0.064 0.000 0.645 68 A CB -0.693 18.363 19.000 0.095 0.000 0.816 68 A HN 0.471 nan 8.150 nan 0.000 0.447 69 C N -0.938 118.365 119.300 0.005 0.000 2.440 69 C HA -0.013 4.401 4.460 -0.075 0.000 0.278 69 C C 2.775 177.766 174.990 0.000 0.000 1.295 69 C CA 0.873 59.892 59.018 0.002 0.000 1.738 69 C CB -1.248 26.484 27.740 -0.014 0.000 1.987 69 C HN 0.607 nan 8.230 nan 0.000 0.492 70 R N 0.378 120.872 120.500 -0.010 0.000 2.120 70 R HA -0.073 4.222 4.340 -0.075 0.000 0.234 70 R C 2.424 178.729 176.300 0.008 0.000 1.123 70 R CA 1.087 57.183 56.100 -0.007 0.000 0.975 70 R CB -0.171 30.117 30.300 -0.020 0.000 0.866 70 R HN 0.556 nan 8.270 nan 0.000 0.446 71 R N -0.365 120.148 120.500 0.021 0.000 2.127 71 R HA 0.067 4.362 4.340 -0.075 0.000 0.217 71 R C 2.157 178.475 176.300 0.029 0.000 1.074 71 R CA 1.008 57.127 56.100 0.032 0.000 0.991 71 R CB -0.118 30.214 30.300 0.054 0.000 0.895 71 R HN 0.171 nan 8.270 nan 0.000 0.450 72 A N 1.182 124.020 122.820 0.029 0.000 1.930 72 A HA -0.120 4.155 4.320 -0.075 0.000 0.217 72 A C 2.012 179.610 177.584 0.023 0.000 1.175 72 A CA 1.016 53.071 52.037 0.030 0.000 0.627 72 A CB -0.241 18.780 19.000 0.035 0.000 0.815 72 A HN 0.056 nan 8.150 nan 0.000 0.443 73 L N -0.391 120.841 121.223 0.016 0.000 2.005 73 L HA -0.094 4.200 4.340 -0.075 0.000 0.207 73 L C 2.860 179.737 176.870 0.012 0.000 1.072 73 L CA 2.237 57.084 54.840 0.011 0.000 0.744 73 L CB -1.224 40.837 42.059 0.004 0.000 0.895 73 L HN 0.444 nan 8.230 nan 0.000 0.433 74 S N -0.480 115.228 115.700 0.013 0.000 2.359 74 S HA -0.230 4.195 4.470 -0.075 0.000 0.224 74 S C 1.831 176.440 174.600 0.016 0.000 1.035 74 S CA 1.894 60.102 58.200 0.014 0.000 1.018 74 S CB -0.423 62.786 63.200 0.015 0.000 0.876 74 S HN 0.576 nan 8.310 nan 0.000 0.448 75 N N 0.457 119.168 118.700 0.020 0.000 2.289 75 N HA 0.006 4.701 4.740 -0.075 0.000 0.184 75 N C 1.544 177.066 175.510 0.021 0.000 1.016 75 N CA 0.834 53.896 53.050 0.021 0.000 0.872 75 N CB -0.180 38.322 38.487 0.024 0.000 0.973 75 N HN 0.522 nan 8.380 nan 0.000 0.433 76 A N 0.400 123.232 122.820 0.020 0.000 2.238 76 A HA 0.327 4.602 4.320 -0.075 0.000 0.210 76 A C 1.336 178.930 177.584 0.015 0.000 1.179 76 A CA 0.463 52.512 52.037 0.019 0.000 0.827 76 A CB -0.152 18.859 19.000 0.020 0.000 0.856 76 A HN 0.242 nan 8.150 nan 0.000 0.488 77 G N -0.538 108.270 108.800 0.014 0.000 2.338 77 G HA2 -0.152 3.763 3.960 -0.075 0.000 0.296 77 G HA3 -0.152 3.763 3.960 -0.075 0.000 0.296 77 G C -0.268 174.637 174.900 0.009 0.000 1.040 77 G CA 0.536 45.642 45.100 0.011 0.000 1.004 77 G HN 0.313 nan 8.290 nan 0.000 0.509 78 L N -0.600 120.628 121.223 0.008 0.000 2.286 78 L HA 0.919 5.213 4.340 -0.075 0.000 0.265 78 L C 0.561 177.433 176.870 0.003 0.000 1.012 78 L CA -1.184 53.659 54.840 0.005 0.000 0.818 78 L CB 1.700 43.762 42.059 0.006 0.000 1.337 78 L HN 0.265 nan 8.230 nan 0.000 0.438 79 S N -0.770 114.930 115.700 0.001 0.000 2.532 79 S HA 0.651 5.076 4.470 -0.075 0.000 0.301 79 S C 0.962 175.560 174.600 -0.004 0.000 1.083 79 S CA 0.051 58.250 58.200 -0.001 0.000 1.025 79 S CB 1.627 64.826 63.200 -0.001 0.000 1.056 79 S HN 0.731 nan 8.310 nan 0.000 0.494 80 A N 3.503 126.320 122.820 -0.006 0.000 1.997 80 A HA -0.053 4.222 4.320 -0.075 0.000 0.221 80 A C 2.227 179.806 177.584 -0.009 0.000 1.172 80 A CA 2.314 54.345 52.037 -0.009 0.000 0.645 80 A CB -1.325 17.668 19.000 -0.011 0.000 0.813 80 A HN 1.230 nan 8.150 nan 0.000 0.454 81 A N -0.028 122.788 122.820 -0.007 0.000 2.019 81 A HA -0.160 4.114 4.320 -0.075 0.000 0.219 81 A C 1.529 179.110 177.584 -0.005 0.000 1.164 81 A CA 1.826 53.859 52.037 -0.006 0.000 0.644 81 A CB -0.630 18.367 19.000 -0.004 0.000 0.805 81 A HN 0.549 nan 8.150 nan 0.000 0.449 82 D N -0.760 119.637 120.400 -0.004 0.000 2.363 82 D HA 0.130 4.724 4.640 -0.075 0.000 0.220 82 D C 0.067 176.364 176.300 -0.005 0.000 0.994 82 D CA 0.356 54.354 54.000 -0.004 0.000 0.890 82 D CB -0.042 40.757 40.800 -0.002 0.000 0.906 82 D HN 0.466 nan 8.370 nan 0.000 0.530 83 I N 0.804 121.369 120.570 -0.008 0.000 2.396 83 I HA 0.081 4.206 4.170 -0.075 0.000 0.292 83 I C 0.831 176.941 176.117 -0.013 0.000 0.999 83 I CA -0.059 61.234 61.300 -0.012 0.000 1.310 83 I CB 1.561 39.551 38.000 -0.016 0.000 1.404 83 I HN -0.141 nan 8.210 nan 0.000 0.496 84 D N 4.401 124.794 120.400 -0.013 0.000 2.407 84 D HA 0.248 4.843 4.640 -0.075 0.000 0.208 84 D C 0.523 176.814 176.300 -0.014 0.000 1.083 84 D CA 0.296 54.290 54.000 -0.010 0.000 0.844 84 D CB 1.212 42.009 40.800 -0.005 0.000 0.967 84 D HN 0.725 nan 8.370 nan 0.000 0.506 85 G N 0.479 109.263 108.800 -0.027 0.000 2.556 85 G HA2 0.359 4.273 3.960 -0.075 0.000 0.294 85 G HA3 0.359 4.273 3.960 -0.075 0.000 0.294 85 G C -2.088 172.766 174.900 -0.077 0.000 1.516 85 G CA -0.466 44.608 45.100 -0.044 0.000 0.824 85 G HN -0.007 nan 8.290 nan 0.000 0.535 86 V N 2.163 122.007 119.914 -0.115 0.000 2.638 86 V HA 0.785 4.860 4.120 -0.075 0.000 0.306 86 V C -0.803 175.126 176.094 -0.275 0.000 1.052 86 V CA -0.988 61.222 62.300 -0.151 0.000 0.885 86 V CB 1.432 33.190 31.823 -0.109 0.000 0.999 86 V HN 0.678 nan 8.190 nan 0.000 0.424 87 I N 6.896 127.279 120.570 -0.313 0.000 2.355 87 I HA 0.439 4.564 4.170 -0.075 0.000 0.288 87 I C -0.564 175.388 176.117 -0.274 0.000 0.999 87 I CA -0.825 60.184 61.300 -0.485 0.000 1.163 87 I CB 1.906 39.588 38.000 -0.530 0.000 1.316 87 I HN 0.310 nan 8.210 nan 0.000 0.454 88 V N 5.162 124.926 119.914 -0.250 0.000 2.370 88 V HA 0.284 4.359 4.120 -0.075 0.000 0.279 88 V C 0.277 176.317 176.094 -0.090 0.000 1.029 88 V CA -0.301 61.917 62.300 -0.137 0.000 0.870 88 V CB 1.580 33.317 31.823 -0.143 0.000 0.984 88 V HN 0.748 nan 8.190 nan 0.000 0.451 89 T N 3.877 118.415 114.554 -0.026 0.000 2.797 89 T HA 0.695 5.000 4.350 -0.075 0.000 0.279 89 T C -0.484 174.229 174.700 0.022 0.000 0.991 89 T CA -0.056 62.056 62.100 0.019 0.000 0.979 89 T CB 1.253 70.165 68.868 0.073 0.000 0.943 89 T HN 0.945 nan 8.240 nan 0.000 0.444 90 T N 3.236 117.795 114.554 0.007 0.000 2.722 90 T HA 0.381 4.686 4.350 -0.075 0.000 0.314 90 T C -0.887 173.803 174.700 -0.017 0.000 1.675 90 T CA -0.668 61.426 62.100 -0.011 0.000 1.003 90 T CB 0.927 69.766 68.868 -0.048 0.000 1.602 90 T HN 0.585 nan 8.240 nan 0.000 0.496 91 N N 0.634 119.311 118.700 -0.039 0.000 2.143 91 N HA 0.117 4.812 4.740 -0.075 0.000 0.229 91 N C 0.387 175.844 175.510 -0.089 0.000 1.294 91 N CA 0.251 53.279 53.050 -0.035 0.000 0.883 91 N CB 1.208 39.680 38.487 -0.025 0.000 1.148 91 N HN 0.732 nan 8.380 nan 0.000 0.511 92 T N -2.747 111.678 114.554 -0.215 0.000 3.266 92 T HA 0.105 4.410 4.350 -0.075 0.000 0.278 92 T C 0.030 174.036 174.700 -1.157 0.000 1.010 92 T CA -0.323 61.416 62.100 -0.602 0.000 0.909 92 T CB -0.311 68.345 68.868 -0.354 0.000 1.122 92 T HN 0.124 nan 8.240 nan 0.000 0.536 93 H N 1.067 119.736 119.070 -0.668 0.000 2.782 93 H HA 0.259 4.770 4.556 -0.076 0.000 0.285 93 H C -0.851 174.208 175.328 -0.448 0.000 1.093 93 H CA -0.764 54.978 56.048 -0.511 0.000 1.410 93 H CB 0.117 29.744 29.762 -0.224 0.000 1.439 93 H HN 0.358 nan 8.280 nan 0.000 0.469 94 F N 6.887 126.651 119.950 -0.310 0.000 2.871 94 F HA 0.262 4.743 4.527 -0.077 0.000 0.317 94 F C -0.239 175.277 175.800 -0.472 0.000 1.193 94 F CA -0.293 57.498 58.000 -0.348 0.000 1.311 94 F CB 0.105 38.927 39.000 -0.297 0.000 1.380 94 F HN 0.249 nan 8.300 nan 0.000 0.557 95 L N 0.833 121.797 121.223 -0.433 0.000 2.562 95 L HA 0.228 4.523 4.340 -0.075 0.000 0.266 95 L C 0.645 177.424 176.870 -0.151 0.000 0.949 95 L CA -0.676 53.968 54.840 -0.326 0.000 0.879 95 L CB 2.181 44.004 42.059 -0.394 0.000 1.278 95 L HN 0.029 nan 8.230 nan 0.000 0.404 96 Q N 0.394 120.154 119.800 -0.066 0.000 2.234 96 Q HA 0.004 4.299 4.340 -0.075 0.000 0.206 96 Q C 0.507 176.535 176.000 0.047 0.000 0.980 96 Q CA 0.928 56.740 55.803 0.016 0.000 0.869 96 Q CB 0.247 28.996 28.738 0.018 0.000 0.912 96 Q HN 0.673 nan 8.270 nan 0.000 0.436 97 T N 0.171 114.745 114.554 0.033 0.000 2.907 97 T HA 0.310 4.615 4.350 -0.075 0.000 0.344 97 T C -2.806 171.922 174.700 0.045 0.000 1.675 97 T CA -1.095 61.041 62.100 0.061 0.000 1.076 97 T CB 1.731 70.620 68.868 0.035 0.000 1.483 97 T HN -0.075 nan 8.240 nan 0.000 0.487 98 P HA 0.443 nan 4.420 nan 0.000 0.276 98 P C -2.624 174.761 177.300 0.142 0.000 1.244 98 P CA -1.142 62.007 63.100 0.081 0.000 0.801 98 P CB -0.046 31.684 31.700 0.051 0.000 1.006 99 P HA -0.004 nan 4.420 nan 0.000 0.272 99 P C 0.183 177.403 177.300 -0.134 0.000 1.248 99 P CA -0.040 63.045 63.100 -0.024 0.000 0.799 99 P CB 0.456 32.150 31.700 -0.009 0.000 0.997 100 A N 0.219 122.818 122.820 -0.369 0.000 2.115 100 A HA 0.253 4.528 4.320 -0.075 0.000 0.211 100 A C 2.181 179.664 177.584 -0.169 0.000 1.169 100 A CA 1.051 52.892 52.037 -0.327 0.000 0.787 100 A CB -1.237 17.429 19.000 -0.557 0.000 0.858 100 A HN 0.551 nan 8.150 nan 0.000 0.474 101 A N 1.641 124.373 122.820 -0.147 0.000 1.870 101 A HA -0.163 4.111 4.320 -0.075 0.000 0.219 101 A C 0.440 177.980 177.584 -0.074 0.000 1.224 101 A CA 2.209 54.179 52.037 -0.110 0.000 0.650 101 A CB -1.815 17.125 19.000 -0.100 0.000 0.836 101 A HN 0.478 nan 8.150 nan 0.000 0.454 102 P HA -0.189 nan 4.420 nan 0.000 0.219 102 P C 1.766 179.048 177.300 -0.030 0.000 1.146 102 P CA 1.697 64.779 63.100 -0.029 0.000 0.808 102 P CB -0.222 31.471 31.700 -0.012 0.000 0.779 103 M N 0.067 119.645 119.600 -0.035 0.000 2.067 103 M HA -0.127 4.308 4.480 -0.075 0.000 0.260 103 M C 2.230 178.510 176.300 -0.034 0.000 1.069 103 M CA 1.807 57.090 55.300 -0.027 0.000 1.117 103 M CB -0.747 31.841 32.600 -0.019 0.000 1.334 103 M HN -0.185 nan 8.290 nan 0.000 0.407 104 V N 0.746 120.630 119.914 -0.049 0.000 2.278 104 V HA -0.299 3.776 4.120 -0.075 0.000 0.251 104 V C 2.213 178.281 176.094 -0.044 0.000 1.062 104 V CA 2.542 64.811 62.300 -0.052 0.000 1.038 104 V CB -1.149 30.635 31.823 -0.065 0.000 0.646 104 V HN 0.587 nan 8.190 nan 0.000 0.447 105 A N 0.006 122.800 122.820 -0.043 0.000 1.902 105 A HA 0.021 4.296 4.320 -0.075 0.000 0.217 105 A C 2.542 180.110 177.584 -0.027 0.000 1.181 105 A CA 2.457 54.473 52.037 -0.036 0.000 0.623 105 A CB -1.262 17.717 19.000 -0.035 0.000 0.818 105 A HN 1.093 nan 8.150 nan 0.000 0.443 106 A N -0.315 122.491 122.820 -0.025 0.000 1.883 106 A HA -0.119 4.155 4.320 -0.075 0.000 0.217 106 A C 2.407 179.979 177.584 -0.020 0.000 1.186 106 A CA 2.206 54.232 52.037 -0.019 0.000 0.624 106 A CB -0.960 18.031 19.000 -0.015 0.000 0.822 106 A HN 0.481 nan 8.150 nan 0.000 0.444 107 S N -0.307 115.378 115.700 -0.025 0.000 2.419 107 S HA -0.011 4.413 4.470 -0.075 0.000 0.233 107 S C 1.572 176.156 174.600 -0.027 0.000 1.016 107 S CA 1.170 59.354 58.200 -0.027 0.000 0.974 107 S CB -0.320 62.860 63.200 -0.034 0.000 0.786 107 S HN 0.496 nan 8.310 nan 0.000 0.492 108 L N 0.498 121.705 121.223 -0.027 0.000 2.492 108 L HA 0.189 4.484 4.340 -0.075 0.000 0.223 108 L C 1.383 178.241 176.870 -0.019 0.000 1.132 108 L CA 0.364 55.189 54.840 -0.025 0.000 0.850 108 L CB -0.396 41.647 42.059 -0.026 0.000 0.966 108 L HN 0.484 nan 8.230 nan 0.000 0.454 109 G N 0.566 109.355 108.800 -0.017 0.000 2.325 109 G HA2 -0.066 3.848 3.960 -0.075 0.000 0.248 109 G HA3 -0.066 3.848 3.960 -0.075 0.000 0.248 109 G C 0.173 175.065 174.900 -0.013 0.000 1.108 109 G CA 0.011 45.102 45.100 -0.014 0.000 0.881 109 G HN 0.451 nan 8.290 nan 0.000 0.494 110 A N -0.050 122.761 122.820 -0.014 0.000 2.816 110 A HA 0.572 4.847 4.320 -0.075 0.000 0.208 110 A C 1.409 178.984 177.584 -0.014 0.000 0.896 110 A CA 0.924 52.953 52.037 -0.013 0.000 1.183 110 A CB -0.256 18.735 19.000 -0.015 0.000 1.249 110 A HN 1.254 nan 8.150 nan 0.000 0.484 111 K N -0.900 119.493 120.400 -0.012 0.000 2.318 111 K HA -0.187 4.087 4.320 -0.075 0.000 0.204 111 K C 1.375 177.970 176.600 -0.009 0.000 1.044 111 K CA 2.235 58.515 56.287 -0.011 0.000 0.932 111 K CB -0.381 32.114 32.500 -0.009 0.000 0.734 111 K HN 0.447 nan 8.250 nan 0.000 0.473 112 G N 1.874 110.670 108.800 -0.007 0.000 2.744 112 G HA2 0.098 4.012 3.960 -0.075 0.000 0.211 112 G HA3 0.098 4.012 3.960 -0.075 0.000 0.211 112 G C 0.762 175.660 174.900 -0.003 0.000 1.146 112 G CA 0.073 45.170 45.100 -0.004 0.000 0.787 112 G HN 0.490 nan 8.290 nan 0.000 0.534 113 I N 0.108 120.674 120.570 -0.007 0.000 2.836 113 I HA 0.462 4.587 4.170 -0.075 0.000 0.285 113 I C 0.650 176.765 176.117 -0.003 0.000 1.174 113 I CA -1.243 60.053 61.300 -0.006 0.000 1.405 113 I CB 0.642 38.634 38.000 -0.014 0.000 1.385 113 I HN 0.001 nan 8.210 nan 0.000 0.594 114 L N 3.710 124.937 121.223 0.006 0.000 2.476 114 L HA 0.889 5.184 4.340 -0.075 0.000 0.264 114 L C 0.288 177.162 176.870 0.007 0.000 1.224 114 L CA 0.464 55.319 54.840 0.025 0.000 0.821 114 L CB -0.107 41.979 42.059 0.045 0.000 1.101 114 L HN 1.064 nan 8.230 nan 0.000 0.488 115 G N 0.799 109.626 108.800 0.044 0.000 2.361 115 G HA2 0.501 4.416 3.960 -0.075 0.000 0.299 115 G HA3 0.501 4.416 3.960 -0.075 0.000 0.299 115 G C -1.506 173.437 174.900 0.072 0.000 1.544 115 G CA -0.357 44.716 45.100 -0.045 0.000 0.860 115 G HN 1.299 nan 8.290 nan 0.000 0.610 116 F N -1.240 118.684 119.950 -0.043 0.000 2.745 116 F HA 0.819 5.301 4.527 -0.075 0.000 0.316 116 F C -1.418 174.345 175.800 -0.062 0.000 1.155 116 F CA -1.429 56.541 58.000 -0.050 0.000 0.937 116 F CB 1.076 40.051 39.000 -0.043 0.000 1.361 116 F HN 0.359 nan 8.300 nan 0.000 0.472 117 D N 1.596 122.113 120.400 0.195 0.000 2.175 117 D HA 0.597 5.192 4.640 -0.075 0.000 0.248 117 D C -1.220 175.203 176.300 0.205 0.000 1.047 117 D CA -0.033 54.009 54.000 0.069 0.000 0.883 117 D CB 2.135 42.927 40.800 -0.014 0.000 1.180 117 D HN 0.779 nan 8.370 nan 0.000 0.438 118 L N 0.932 122.223 121.223 0.113 0.000 2.409 118 L HA 0.510 4.805 4.340 -0.075 0.000 0.272 118 L C -1.197 175.709 176.870 0.060 0.000 0.980 118 L CA -0.298 54.621 54.840 0.132 0.000 0.826 118 L CB 1.468 43.639 42.059 0.187 0.000 1.268 118 L HN 0.235 nan 8.230 nan 0.000 0.407 119 S N 3.368 119.088 115.700 0.033 0.000 2.561 119 S HA 0.803 5.228 4.470 -0.075 0.000 0.303 119 S C 0.021 174.621 174.600 0.000 0.000 1.110 119 S CA -0.066 58.147 58.200 0.022 0.000 1.034 119 S CB 1.843 65.052 63.200 0.014 0.000 1.010 119 S HN 0.739 nan 8.310 nan 0.000 0.482 120 A N 2.009 124.854 122.820 0.041 0.000 2.519 120 A HA 0.675 4.950 4.320 -0.075 0.000 0.236 120 A C 0.684 178.326 177.584 0.097 0.000 0.875 120 A CA 0.164 52.235 52.037 0.058 0.000 1.172 120 A CB -0.621 18.450 19.000 0.118 0.000 1.211 120 A HN 1.751 nan 8.150 nan 0.000 0.454 121 G N -0.861 107.969 108.800 0.049 0.000 2.593 121 G HA2 -0.257 3.658 3.960 -0.075 0.000 0.237 121 G HA3 -0.257 3.658 3.960 -0.075 0.000 0.237 121 G C 0.957 175.864 174.900 0.012 0.000 1.312 121 G CA -0.084 45.029 45.100 0.023 0.000 0.896 121 G HN 1.068 nan 8.290 nan 0.000 0.574 122 C N 0.920 120.181 119.300 -0.065 0.000 2.413 122 C HA 0.306 4.721 4.460 -0.075 0.000 0.292 122 C C 2.858 177.743 174.990 -0.176 0.000 1.435 122 C CA 1.658 60.559 59.018 -0.196 0.000 1.791 122 C CB -1.735 25.639 27.740 -0.611 0.000 1.784 122 C HN 1.503 nan 8.230 nan 0.000 0.548 123 A N 0.427 123.227 122.820 -0.034 0.000 2.460 123 A HA 0.480 4.754 4.320 -0.075 0.000 0.258 123 A C 2.019 179.704 177.584 0.167 0.000 1.300 123 A CA 0.689 52.761 52.037 0.059 0.000 0.913 123 A CB -0.497 18.567 19.000 0.106 0.000 1.031 123 A HN 0.495 nan 8.150 nan 0.000 0.512 124 G N -0.788 108.124 108.800 0.187 0.000 2.443 124 G HA2 -0.161 3.754 3.960 -0.075 0.000 0.219 124 G HA3 -0.161 3.754 3.960 -0.075 0.000 0.219 124 G C 1.223 176.244 174.900 0.203 0.000 1.131 124 G CA 1.065 46.304 45.100 0.233 0.000 0.775 124 G HN 0.518 nan 8.290 nan 0.000 0.547 125 F N 2.367 122.354 119.950 0.061 0.000 2.171 125 F HA 0.061 4.547 4.527 -0.067 0.000 0.300 125 F C 2.489 178.308 175.800 0.032 0.000 1.090 125 F CA 1.485 59.509 58.000 0.040 0.000 1.293 125 F CB -0.330 38.686 39.000 0.026 0.000 1.013 125 F HN 0.100 nan 8.300 nan 0.000 0.486 126 G N -1.260 107.546 108.800 0.011 0.000 2.408 126 G HA2 -0.281 3.634 3.960 -0.075 0.000 0.217 126 G HA3 -0.281 3.634 3.960 -0.075 0.000 0.217 126 G C 1.466 176.252 174.900 -0.189 0.000 1.150 126 G CA 0.936 45.958 45.100 -0.130 0.000 0.776 126 G HN 0.484 nan 8.290 nan 0.000 0.542 127 Y N 0.953 121.223 120.300 -0.051 0.000 2.220 127 Y HA 0.075 4.581 4.550 -0.073 0.000 0.291 127 Y C 3.179 179.035 175.900 -0.073 0.000 1.129 127 Y CA 0.686 58.761 58.100 -0.041 0.000 1.161 127 Y CB -0.047 38.409 38.460 -0.007 0.000 0.997 127 Y HN 0.259 nan 8.280 nan 0.000 0.522 128 A N -0.136 122.705 122.820 0.035 0.000 1.902 128 A HA -0.198 4.077 4.320 -0.075 0.000 0.217 128 A C 2.101 179.577 177.584 -0.179 0.000 1.181 128 A CA 1.563 53.555 52.037 -0.075 0.000 0.623 128 A CB -0.978 17.935 19.000 -0.145 0.000 0.818 128 A HN 0.424 nan 8.150 nan 0.000 0.443 129 L N 0.082 121.097 121.223 -0.347 0.000 1.994 129 L HA -0.044 4.250 4.340 -0.075 0.000 0.208 129 L C 2.490 179.279 176.870 -0.136 0.000 1.071 129 L CA 2.425 57.069 54.840 -0.327 0.000 0.745 129 L CB -1.200 40.587 42.059 -0.454 0.000 0.892 129 L HN 0.315 nan 8.230 nan 0.000 0.431 130 G N -1.366 107.383 108.800 -0.085 0.000 2.422 130 G HA2 -0.244 3.671 3.960 -0.075 0.000 0.218 130 G HA3 -0.244 3.671 3.960 -0.075 0.000 0.218 130 G C 1.586 176.498 174.900 0.019 0.000 1.146 130 G CA 0.867 45.958 45.100 -0.015 0.000 0.769 130 G HN 0.647 nan 8.290 nan 0.000 0.547 131 A N 1.164 124.010 122.820 0.043 0.000 1.898 131 A HA 0.297 4.572 4.320 -0.075 0.000 0.216 131 A C 2.818 180.433 177.584 0.053 0.000 1.181 131 A CA 2.204 54.291 52.037 0.084 0.000 0.620 131 A CB -0.780 18.319 19.000 0.166 0.000 0.819 131 A HN 0.761 nan 8.150 nan 0.000 0.442 132 A N -0.196 122.623 122.820 -0.001 0.000 1.930 132 A HA 0.190 4.465 4.320 -0.075 0.000 0.217 132 A C 2.482 180.062 177.584 -0.007 0.000 1.175 132 A CA 1.993 54.018 52.037 -0.020 0.000 0.627 132 A CB -0.939 18.021 19.000 -0.066 0.000 0.815 132 A HN 1.016 nan 8.150 nan 0.000 0.443 133 A N 0.110 122.924 122.820 -0.011 0.000 1.898 133 A HA -0.164 4.111 4.320 -0.075 0.000 0.216 133 A C 1.758 179.349 177.584 0.012 0.000 1.181 133 A CA 1.783 53.820 52.037 -0.000 0.000 0.620 133 A CB -0.517 18.482 19.000 -0.002 0.000 0.819 133 A HN 0.469 nan 8.150 nan 0.000 0.442 134 D N -0.682 119.730 120.400 0.020 0.000 2.117 134 D HA -0.146 4.448 4.640 -0.075 0.000 0.198 134 D C 1.910 178.225 176.300 0.025 0.000 0.982 134 D CA 1.272 55.287 54.000 0.025 0.000 0.828 134 D CB -0.367 40.452 40.800 0.031 0.000 0.967 134 D HN 0.468 nan 8.370 nan 0.000 0.464 135 M N 0.353 119.973 119.600 0.033 0.000 2.117 135 M HA -0.140 4.295 4.480 -0.075 0.000 0.262 135 M C 2.094 178.407 176.300 0.021 0.000 1.065 135 M CA 1.165 56.486 55.300 0.034 0.000 1.114 135 M CB -0.027 32.606 32.600 0.055 0.000 1.361 135 M HN -0.058 nan 8.290 nan 0.000 0.408 136 I N -0.198 120.381 120.570 0.015 0.000 2.142 136 I HA -0.333 3.792 4.170 -0.075 0.000 0.240 136 I C 2.371 178.493 176.117 0.009 0.000 1.078 136 I CA 1.443 62.749 61.300 0.009 0.000 1.343 136 I CB -0.481 37.522 38.000 0.005 0.000 1.046 136 I HN 0.285 nan 8.210 nan 0.000 0.405 137 R N 0.546 121.053 120.500 0.010 0.000 2.193 137 R HA -0.075 4.220 4.340 -0.075 0.000 0.229 137 R C 2.105 178.411 176.300 0.009 0.000 1.110 137 R CA 1.161 57.267 56.100 0.010 0.000 0.988 137 R CB -0.449 29.858 30.300 0.012 0.000 0.871 137 R HN 0.445 nan 8.270 nan 0.000 0.458 138 G N -0.900 107.907 108.800 0.012 0.000 2.985 138 G HA2 0.147 4.062 3.960 -0.075 0.000 0.209 138 G HA3 0.147 4.062 3.960 -0.075 0.000 0.209 138 G C 0.868 175.774 174.900 0.009 0.000 1.165 138 G CA 0.372 45.478 45.100 0.011 0.000 0.776 138 G HN 0.425 nan 8.290 nan 0.000 0.541 139 G N -0.921 107.884 108.800 0.008 0.000 2.159 139 G HA2 -0.168 3.747 3.960 -0.075 0.000 0.256 139 G HA3 -0.168 3.747 3.960 -0.075 0.000 0.256 139 G C 1.224 176.130 174.900 0.009 0.000 0.977 139 G CA 0.502 45.605 45.100 0.007 0.000 0.652 139 G HN 1.030 nan 8.290 nan 0.000 0.531 140 G N -0.614 108.194 108.800 0.014 0.000 2.572 140 G HA2 0.615 4.530 3.960 -0.075 0.000 0.216 140 G HA3 0.615 4.530 3.960 -0.075 0.000 0.216 140 G C 0.615 175.525 174.900 0.017 0.000 1.133 140 G CA 1.944 47.054 45.100 0.018 0.000 0.791 140 G HN 1.912 nan 8.290 nan 0.000 0.538 141 A N -2.163 120.664 122.820 0.012 0.000 2.601 141 A HA 0.758 5.032 4.320 -0.075 0.000 0.291 141 A C 0.333 177.919 177.584 0.003 0.000 1.075 141 A CA 0.377 52.419 52.037 0.007 0.000 0.671 141 A CB 0.474 19.478 19.000 0.006 0.000 1.277 141 A HN 0.759 nan 8.150 nan 0.000 0.417 142 A N -0.303 122.517 122.820 0.000 0.000 1.984 142 A HA 0.592 4.867 4.320 -0.075 0.000 0.203 142 A C 0.775 178.358 177.584 -0.002 0.000 1.292 142 A CA 1.626 53.663 52.037 -0.001 0.000 0.782 142 A CB 0.121 19.120 19.000 -0.002 0.000 0.924 142 A HN 1.101 nan 8.150 nan 0.000 0.475 143 T N 0.252 114.803 114.554 -0.004 0.000 2.916 143 T HA 0.669 4.974 4.350 -0.075 0.000 0.298 143 T C -0.769 173.924 174.700 -0.012 0.000 1.031 143 T CA -0.180 61.917 62.100 -0.005 0.000 0.993 143 T CB 1.539 70.406 68.868 -0.003 0.000 1.045 143 T HN 0.264 nan 8.240 nan 0.000 0.454 144 M N 2.287 121.877 119.600 -0.016 0.000 2.631 144 M HA 0.566 5.001 4.480 -0.075 0.000 0.288 144 M C -1.483 174.799 176.300 -0.031 0.000 1.260 144 M CA -0.884 54.398 55.300 -0.031 0.000 0.842 144 M CB 2.513 35.087 32.600 -0.044 0.000 1.743 144 M HN 0.300 nan 8.290 nan 0.000 0.461 145 L N 1.834 123.030 121.223 -0.046 0.000 2.298 145 L HA 0.583 4.878 4.340 -0.075 0.000 0.284 145 L C -1.225 175.612 176.870 -0.055 0.000 1.013 145 L CA -0.775 54.044 54.840 -0.035 0.000 0.824 145 L CB 1.647 43.685 42.059 -0.034 0.000 1.221 145 L HN 0.367 nan 8.230 nan 0.000 0.418 146 V N 4.947 124.847 119.914 -0.023 0.000 2.357 146 V HA 0.419 4.494 4.120 -0.075 0.000 0.284 146 V C -0.385 175.763 176.094 0.088 0.000 1.018 146 V CA -0.576 61.705 62.300 -0.032 0.000 0.841 146 V CB 2.139 33.895 31.823 -0.111 0.000 0.991 146 V HN 0.430 nan 8.190 nan 0.000 0.437 147 V N 4.961 124.915 119.914 0.066 0.000 2.531 147 V HA 0.893 4.967 4.120 -0.075 0.000 0.301 147 V C 0.295 176.463 176.094 0.124 0.000 1.034 147 V CA -0.021 62.341 62.300 0.103 0.000 0.865 147 V CB 1.867 33.709 31.823 0.032 0.000 0.995 147 V HN 0.901 nan 8.190 nan 0.000 0.424 148 G N 3.291 112.189 108.800 0.163 0.000 2.335 148 G HA2 0.573 4.488 3.960 -0.075 0.000 0.314 148 G HA3 0.573 4.488 3.960 -0.075 0.000 0.314 148 G C -0.495 174.444 174.900 0.065 0.000 1.129 148 G CA -0.262 44.919 45.100 0.135 0.000 0.912 148 G HN 0.900 nan 8.290 nan 0.000 0.443 149 T N 1.458 116.039 114.554 0.044 0.000 2.916 149 T HA 0.606 4.911 4.350 -0.075 0.000 0.298 149 T C -1.324 173.386 174.700 0.018 0.000 1.031 149 T CA -0.631 61.491 62.100 0.036 0.000 0.993 149 T CB 1.666 70.546 68.868 0.020 0.000 1.045 149 T HN 0.416 nan 8.240 nan 0.000 0.454 150 E N 2.777 122.995 120.200 0.031 0.000 2.356 150 E HA 0.353 4.658 4.350 -0.075 0.000 0.275 150 E C -1.133 175.488 176.600 0.035 0.000 0.904 150 E CA -0.778 55.630 56.400 0.012 0.000 0.757 150 E CB 2.444 32.161 29.700 0.028 0.000 1.232 150 E HN 0.612 nan 8.360 nan 0.000 0.442 151 K N 3.346 123.761 120.400 0.025 0.000 2.827 151 K HA 0.310 4.584 4.320 -0.075 0.000 0.186 151 K C 0.165 176.847 176.600 0.136 0.000 1.093 151 K CA -0.020 56.318 56.287 0.085 0.000 0.993 151 K CB 0.061 32.638 32.500 0.130 0.000 1.199 151 K HN 0.389 nan 8.250 nan 0.000 0.598 152 L N 0.865 122.126 121.223 0.063 0.000 2.270 152 L HA -0.098 4.197 4.340 -0.075 0.000 0.210 152 L C 2.243 179.104 176.870 -0.014 0.000 1.104 152 L CA 1.025 55.888 54.840 0.037 0.000 0.804 152 L CB -0.204 41.831 42.059 -0.040 0.000 0.937 152 L HN 0.647 nan 8.230 nan 0.000 0.450 153 S N 0.843 116.441 115.700 -0.170 0.000 2.389 153 S HA -0.176 4.249 4.470 -0.075 0.000 0.231 153 S C -0.413 174.042 174.600 -0.242 0.000 1.052 153 S CA 1.582 59.497 58.200 -0.475 0.000 1.053 153 S CB -1.926 60.574 63.200 -1.168 0.000 0.886 153 S HN 0.252 nan 8.310 nan 0.000 0.456 154 P HA 0.078 nan 4.420 nan 0.000 0.226 154 P C 1.327 178.607 177.300 -0.033 0.000 1.153 154 P CA 1.148 64.191 63.100 -0.095 0.000 0.777 154 P CB -0.221 31.388 31.700 -0.151 0.000 0.794 155 T N -1.555 113.017 114.554 0.031 0.000 3.060 155 T HA 0.180 4.485 4.350 -0.075 0.000 0.249 155 T C 0.697 175.544 174.700 0.245 0.000 1.079 155 T CA -0.164 62.003 62.100 0.113 0.000 1.013 155 T CB -0.514 68.416 68.868 0.104 0.000 0.975 155 T HN -0.109 nan 8.240 nan 0.000 0.518 156 I N 2.363 123.015 120.570 0.137 0.000 2.575 156 I HA 0.186 4.311 4.170 -0.075 0.000 0.285 156 I C 0.085 176.069 176.117 -0.221 0.000 1.085 156 I CA -0.451 60.878 61.300 0.049 0.000 1.403 156 I CB 0.704 38.732 38.000 0.047 0.000 1.409 156 I HN 0.069 nan 8.210 nan 0.000 0.557 157 D N 6.481 126.542 120.400 -0.565 0.000 2.380 157 D HA 0.190 4.784 4.640 -0.075 0.000 0.230 157 D C 0.936 176.904 176.300 -0.554 0.000 1.154 157 D CA -0.237 53.064 54.000 -1.164 0.000 0.859 157 D CB 1.053 41.205 40.800 -1.080 0.000 1.045 157 D HN 0.454 nan 8.370 nan 0.000 0.495 158 M N 2.711 122.004 119.600 -0.511 0.000 2.147 158 M HA -0.310 4.125 4.480 -0.075 0.000 0.253 158 M C 1.199 177.435 176.300 -0.107 0.000 1.075 158 M CA 1.922 57.045 55.300 -0.295 0.000 1.085 158 M CB -0.300 31.983 32.600 -0.528 0.000 1.305 158 M HN 0.608 nan 8.290 nan 0.000 0.409 159 Y N -1.118 119.099 120.300 -0.139 0.000 2.395 159 Y HA -0.090 4.415 4.550 -0.076 0.000 0.293 159 Y C 1.091 176.950 175.900 -0.067 0.000 1.123 159 Y CA -0.570 57.488 58.100 -0.071 0.000 1.227 159 Y CB -0.225 38.189 38.460 -0.077 0.000 1.012 159 Y HN 0.173 nan 8.280 nan 0.000 0.552 160 D N 1.699 122.094 120.400 -0.008 0.000 2.383 160 D HA -0.014 4.580 4.640 -0.075 0.000 0.275 160 D C 0.741 177.023 176.300 -0.030 0.000 1.344 160 D CA 0.230 54.204 54.000 -0.043 0.000 0.984 160 D CB 0.920 41.644 40.800 -0.127 0.000 1.104 160 D HN 0.299 nan 8.370 nan 0.000 0.524 161 A N 3.079 125.926 122.820 0.045 0.000 2.261 161 A HA 0.226 4.501 4.320 -0.075 0.000 0.208 161 A C 1.653 179.305 177.584 0.113 0.000 1.223 161 A CA 0.608 52.724 52.037 0.131 0.000 0.833 161 A CB 0.095 19.182 19.000 0.146 0.000 0.830 161 A HN 0.571 nan 8.150 nan 0.000 0.483 162 G N -0.317 108.440 108.800 -0.072 0.000 3.079 162 G HA2 0.209 4.124 3.960 -0.075 0.000 0.233 162 G HA3 0.209 4.124 3.960 -0.075 0.000 0.233 162 G C 0.516 175.178 174.900 -0.398 0.000 1.062 162 G CA 0.687 45.724 45.100 -0.104 0.000 0.809 162 G HN 0.668 nan 8.290 nan 0.000 0.535 163 N N -1.098 117.223 118.700 -0.631 0.000 1.899 163 N HA -0.096 4.599 4.740 -0.075 0.000 0.223 163 N C 1.574 176.669 175.510 -0.691 0.000 1.411 163 N CA 0.596 53.207 53.050 -0.732 0.000 0.737 163 N CB -1.195 37.075 38.487 -0.360 0.000 1.100 163 N HN 0.189 nan 8.380 nan 0.000 0.527 164 C N 0.319 119.279 119.300 -0.567 0.000 2.409 164 C HA 0.166 4.581 4.460 -0.075 0.000 0.288 164 C C 1.583 176.511 174.990 -0.103 0.000 1.395 164 C CA 0.265 59.151 59.018 -0.220 0.000 1.792 164 C CB -2.166 25.534 27.740 -0.066 0.000 1.847 164 C HN 0.430 nan 8.230 nan 0.000 0.534 165 F N -1.470 118.491 119.950 0.019 0.000 2.653 165 F HA 0.531 5.007 4.527 -0.085 0.000 0.304 165 F C 1.682 177.460 175.800 -0.037 0.000 1.092 165 F CA -0.659 57.352 58.000 0.018 0.000 1.279 165 F CB -0.695 38.308 39.000 0.006 0.000 1.044 165 F HN 0.095 nan 8.300 nan 0.000 0.564 166 I N -0.165 120.263 120.570 -0.237 0.000 2.499 166 I HA 0.049 4.174 4.170 -0.075 0.000 0.243 166 I C 0.514 176.490 176.117 -0.236 0.000 1.085 166 I CA 0.412 61.516 61.300 -0.326 0.000 1.422 166 I CB -0.099 37.514 38.000 -0.644 0.000 1.165 166 I HN -0.066 nan 8.210 nan 0.000 0.440 167 F N 1.453 121.439 119.950 0.061 0.000 2.399 167 F HA 0.497 4.981 4.527 -0.072 0.000 0.342 167 F C 0.479 176.382 175.800 0.170 0.000 1.106 167 F CA -0.663 57.389 58.000 0.086 0.000 1.196 167 F CB 0.736 39.766 39.000 0.051 0.000 1.163 167 F HN -0.013 nan 8.300 nan 0.000 0.547 168 A N 1.830 124.868 122.820 0.363 0.000 2.564 168 A HA 0.648 4.923 4.320 -0.075 0.000 0.288 168 A C -1.469 176.244 177.584 0.216 0.000 1.164 168 A CA -0.949 51.295 52.037 0.346 0.000 0.712 168 A CB 1.272 20.439 19.000 0.277 0.000 1.303 168 A HN 0.578 nan 8.150 nan 0.000 0.418 169 D N -0.712 119.818 120.400 0.216 0.000 2.332 169 D HA 0.714 5.309 4.640 -0.075 0.000 0.252 169 D C 0.351 176.713 176.300 0.104 0.000 1.050 169 D CA 0.894 54.974 54.000 0.134 0.000 0.970 169 D CB 1.632 42.511 40.800 0.131 0.000 1.141 169 D HN 1.187 nan 8.370 nan 0.000 0.485 170 G N -1.487 107.367 108.800 0.090 0.000 2.337 170 G HA2 0.628 4.543 3.960 -0.075 0.000 0.298 170 G HA3 0.628 4.543 3.960 -0.075 0.000 0.298 170 G C -2.021 172.935 174.900 0.094 0.000 1.335 170 G CA -0.112 45.027 45.100 0.065 0.000 0.875 170 G HN 0.738 nan 8.290 nan 0.000 0.579 171 A N -1.354 121.525 122.820 0.098 0.000 2.583 171 A HA 1.089 5.364 4.320 -0.075 0.000 0.298 171 A C -0.504 177.130 177.584 0.084 0.000 1.055 171 A CA 0.470 52.569 52.037 0.103 0.000 0.714 171 A CB 1.001 20.093 19.000 0.154 0.000 1.277 171 A HN 2.670 nan 8.150 nan 0.000 0.406 172 A N 0.247 123.092 122.820 0.043 0.000 2.547 172 A HA 1.025 5.300 4.320 -0.075 0.000 0.297 172 A C -0.412 177.196 177.584 0.039 0.000 1.056 172 A CA 0.137 52.187 52.037 0.021 0.000 0.688 172 A CB 1.160 20.130 19.000 -0.050 0.000 1.282 172 A HN 2.649 nan 8.150 nan 0.000 0.400 173 A N 0.451 123.305 122.820 0.057 0.000 2.430 173 A HA 0.937 5.212 4.320 -0.075 0.000 0.300 173 A C -0.404 177.243 177.584 0.106 0.000 1.124 173 A CA -0.093 52.001 52.037 0.096 0.000 0.766 173 A CB 1.478 20.515 19.000 0.062 0.000 1.328 173 A HN 2.322 nan 8.150 nan 0.000 0.424 174 V N -1.533 118.469 119.914 0.146 0.000 2.962 174 V HA 0.846 4.921 4.120 -0.075 0.000 0.313 174 V C -0.724 175.416 176.094 0.077 0.000 1.099 174 V CA -0.814 61.563 62.300 0.128 0.000 0.971 174 V CB 1.328 33.281 31.823 0.218 0.000 1.028 174 V HN 0.736 nan 8.190 nan 0.000 0.430 175 V N 3.263 123.211 119.914 0.056 0.000 2.427 175 V HA 0.589 4.664 4.120 -0.075 0.000 0.286 175 V C -0.086 176.025 176.094 0.030 0.000 1.034 175 V CA -0.383 61.936 62.300 0.032 0.000 0.893 175 V CB 1.575 33.413 31.823 0.025 0.000 0.982 175 V HN 0.794 nan 8.190 nan 0.000 0.452 176 V N 4.058 123.980 119.914 0.013 0.000 2.495 176 V HA 0.978 5.053 4.120 -0.075 0.000 0.298 176 V C 0.534 176.631 176.094 0.006 0.000 1.031 176 V CA 0.073 62.379 62.300 0.010 0.000 0.871 176 V CB 1.207 33.025 31.823 -0.007 0.000 0.988 176 V HN 1.056 nan 8.190 nan 0.000 0.432 177 G N 2.721 111.528 108.800 0.012 0.000 2.682 177 G HA2 0.507 4.422 3.960 -0.075 0.000 0.303 177 G HA3 0.507 4.422 3.960 -0.075 0.000 0.303 177 G C -1.252 173.654 174.900 0.010 0.000 1.341 177 G CA -0.585 44.519 45.100 0.008 0.000 0.784 177 G HN 0.669 nan 8.290 nan 0.000 0.497 178 E N -0.354 119.848 120.200 0.004 0.000 2.373 178 E HA 0.470 4.775 4.350 -0.075 0.000 0.267 178 E C -0.270 176.331 176.600 0.002 0.000 1.032 178 E CA 0.023 56.423 56.400 -0.000 0.000 0.889 178 E CB 0.590 30.284 29.700 -0.009 0.000 0.984 178 E HN 0.582 nan 8.360 nan 0.000 0.425 179 T N 1.268 115.823 114.554 0.001 0.000 2.909 179 T HA 0.347 4.651 4.350 -0.075 0.000 0.299 179 T C -1.978 172.699 174.700 -0.040 0.000 1.073 179 T CA -1.604 60.501 62.100 0.009 0.000 0.999 179 T CB 1.660 70.560 68.868 0.053 0.000 1.098 179 T HN 0.326 nan 8.240 nan 0.000 0.477 180 P HA 0.056 nan 4.420 nan 0.000 0.226 180 P C -0.496 176.441 177.300 -0.605 0.000 1.146 180 P CA 0.699 63.612 63.100 -0.312 0.000 0.773 180 P CB -0.117 31.418 31.700 -0.275 0.000 0.772 181 F N -1.859 118.097 119.950 0.011 0.000 2.631 181 F HA 0.363 4.845 4.527 -0.075 0.000 0.308 181 F C 0.286 176.093 175.800 0.012 0.000 1.097 181 F CA -1.494 56.512 58.000 0.011 0.000 0.952 181 F CB 0.951 39.958 39.000 0.012 0.000 1.307 181 F HN -0.431 nan 8.300 nan 0.000 0.450 182 Q N 1.045 120.980 119.800 0.225 0.000 2.247 182 Q HA 0.338 4.633 4.340 -0.075 0.000 0.288 182 Q C 0.633 176.701 176.000 0.114 0.000 1.079 182 Q CA 0.963 56.842 55.803 0.126 0.000 0.932 182 Q CB 0.971 29.769 28.738 0.101 0.000 1.133 182 Q HN 0.813 nan 8.270 nan 0.000 0.377 183 G N 3.994 112.845 108.800 0.085 0.000 2.848 183 G HA2 0.226 4.141 3.960 -0.075 0.000 0.213 183 G HA3 0.226 4.141 3.960 -0.075 0.000 0.213 183 G C 0.020 174.955 174.900 0.058 0.000 1.101 183 G CA -0.177 44.967 45.100 0.074 0.000 0.778 183 G HN 0.577 nan 8.290 nan 0.000 0.536 184 I N 1.951 122.550 120.570 0.049 0.000 2.420 184 I HA 0.398 4.522 4.170 -0.075 0.000 0.282 184 I C 0.898 177.037 176.117 0.036 0.000 1.019 184 I CA -0.972 60.351 61.300 0.040 0.000 1.130 184 I CB 1.720 39.736 38.000 0.027 0.000 1.262 184 I HN 0.038 nan 8.210 nan 0.000 0.454 185 G N 6.942 115.765 108.800 0.037 0.000 2.684 185 G HA2 0.294 4.209 3.960 -0.075 0.000 0.255 185 G HA3 0.294 4.209 3.960 -0.075 0.000 0.255 185 G C -2.407 172.510 174.900 0.028 0.000 1.219 185 G CA -0.724 44.396 45.100 0.034 0.000 0.901 185 G HN 0.354 nan 8.290 nan 0.000 0.548 186 P HA 0.131 nan 4.420 nan 0.000 0.271 186 P C -0.054 177.261 177.300 0.025 0.000 1.216 186 P CA 0.001 63.117 63.100 0.026 0.000 0.776 186 P CB 0.672 32.389 31.700 0.028 0.000 0.881 187 T N 1.788 116.355 114.554 0.021 0.000 2.884 187 T HA 0.244 4.549 4.350 -0.075 0.000 0.298 187 T C 0.166 174.880 174.700 0.023 0.000 0.998 187 T CA -0.061 62.044 62.100 0.009 0.000 1.124 187 T CB 0.260 69.129 68.868 0.001 0.000 0.931 187 T HN 0.138 nan 8.240 nan 0.000 0.531 188 V N 2.760 122.690 119.914 0.027 0.000 2.357 188 V HA 0.722 4.797 4.120 -0.075 0.000 0.281 188 V C 0.139 176.278 176.094 0.075 0.000 1.015 188 V CA -0.750 61.594 62.300 0.073 0.000 0.827 188 V CB 0.704 32.587 31.823 0.100 0.000 1.018 188 V HN 1.101 nan 8.190 nan 0.000 0.432 189 A N 3.359 126.185 122.820 0.010 0.000 2.437 189 A HA 1.103 5.378 4.320 -0.075 0.000 0.292 189 A C 0.133 177.529 177.584 -0.313 0.000 1.173 189 A CA -0.152 51.769 52.037 -0.193 0.000 0.785 189 A CB 2.189 21.046 19.000 -0.237 0.000 1.351 189 A HN 1.408 nan 8.150 nan 0.000 0.431 190 G N -1.457 106.866 108.800 -0.794 0.000 2.341 190 G HA2 0.725 4.640 3.960 -0.075 0.000 0.299 190 G HA3 0.725 4.640 3.960 -0.075 0.000 0.299 190 G C -0.754 173.839 174.900 -0.512 0.000 1.274 190 G CA 0.603 45.350 45.100 -0.587 0.000 0.853 190 G HN 2.257 nan 8.290 nan 0.000 0.493 191 S N -1.303 114.359 115.700 -0.064 0.000 2.643 191 S HA 0.641 5.066 4.470 -0.075 0.000 0.266 191 S C -2.446 172.265 174.600 0.185 0.000 1.130 191 S CA -0.490 57.778 58.200 0.113 0.000 0.817 191 S CB 2.252 65.471 63.200 0.031 0.000 1.107 191 S HN 1.054 nan 8.310 nan 0.000 0.471 192 D N -0.396 120.058 120.400 0.090 0.000 2.330 192 D HA 0.498 5.092 4.640 -0.075 0.000 0.249 192 D C 0.960 177.224 176.300 -0.060 0.000 1.306 192 D CA 0.070 54.089 54.000 0.031 0.000 0.956 192 D CB 0.844 41.654 40.800 0.017 0.000 1.261 192 D HN 0.741 nan 8.370 nan 0.000 0.544 193 G N 1.952 110.736 108.800 -0.026 0.000 2.484 193 G HA2 -0.172 3.743 3.960 -0.075 0.000 0.218 193 G HA3 -0.172 3.743 3.960 -0.075 0.000 0.218 193 G C 1.128 176.004 174.900 -0.041 0.000 1.130 193 G CA 0.227 45.304 45.100 -0.039 0.000 0.784 193 G HN 0.467 nan 8.290 nan 0.000 0.543 194 E N -0.211 119.973 120.200 -0.027 0.000 2.463 194 E HA -0.040 4.265 4.350 -0.075 0.000 0.201 194 E C 1.759 178.336 176.600 -0.039 0.000 1.045 194 E CA 0.512 56.899 56.400 -0.021 0.000 0.872 194 E CB 0.087 29.787 29.700 -0.000 0.000 0.797 194 E HN 0.480 nan 8.360 nan 0.000 0.538 195 Q N -1.276 118.476 119.800 -0.079 0.000 2.165 195 Q HA 0.290 4.585 4.340 -0.075 0.000 0.245 195 Q C 1.124 177.052 176.000 -0.121 0.000 0.841 195 Q CA -0.111 55.627 55.803 -0.108 0.000 1.078 195 Q CB 1.124 29.758 28.738 -0.173 0.000 1.169 195 Q HN 0.186 nan 8.270 nan 0.000 0.475 196 A N 0.675 123.442 122.820 -0.088 0.000 2.024 196 A HA -0.186 4.088 4.320 -0.075 0.000 0.220 196 A C 1.251 178.799 177.584 -0.058 0.000 1.164 196 A CA 1.496 53.487 52.037 -0.077 0.000 0.643 196 A CB -0.024 18.944 19.000 -0.054 0.000 0.806 196 A HN 0.228 nan 8.150 nan 0.000 0.451 197 D N -0.465 119.908 120.400 -0.044 0.000 2.324 197 D HA 0.311 4.906 4.640 -0.075 0.000 0.235 197 D C 1.777 178.067 176.300 -0.015 0.000 1.095 197 D CA 0.744 54.727 54.000 -0.027 0.000 0.871 197 D CB 0.029 40.817 40.800 -0.019 0.000 0.906 197 D HN 0.433 nan 8.370 nan 0.000 0.522 198 A N 0.162 122.965 122.820 -0.028 0.000 1.873 198 A HA -0.021 4.254 4.320 -0.075 0.000 0.215 198 A C 1.073 178.679 177.584 0.037 0.000 1.186 198 A CA 0.752 52.789 52.037 0.000 0.000 0.616 198 A CB 0.031 19.012 19.000 -0.030 0.000 0.823 198 A HN 0.231 nan 8.150 nan 0.000 0.442 199 I N -0.082 120.502 120.570 0.022 0.000 2.439 199 I HA 0.503 4.627 4.170 -0.075 0.000 0.285 199 I C -0.377 175.745 176.117 0.008 0.000 1.021 199 I CA -0.640 60.693 61.300 0.054 0.000 1.091 199 I CB 1.716 39.768 38.000 0.086 0.000 1.242 199 I HN 0.524 nan 8.210 nan 0.000 0.439 200 R N 3.937 124.439 120.500 0.002 0.000 2.728 200 R HA 0.416 4.711 4.340 -0.075 0.000 0.274 200 R C -1.500 174.770 176.300 -0.050 0.000 1.030 200 R CA -1.052 55.029 56.100 -0.031 0.000 0.876 200 R CB 1.250 31.532 30.300 -0.031 0.000 1.259 200 R HN 0.491 nan 8.270 nan 0.000 0.468 201 Q N 1.566 121.312 119.800 -0.089 0.000 2.398 201 Q HA 0.112 4.407 4.340 -0.075 0.000 0.251 201 Q C -0.212 175.696 176.000 -0.153 0.000 0.999 201 Q CA -0.450 55.264 55.803 -0.148 0.000 0.874 201 Q CB 1.180 29.776 28.738 -0.237 0.000 1.215 201 Q HN 0.760 nan 8.270 nan 0.000 0.470 202 D N 4.277 124.611 120.400 -0.110 0.000 2.200 202 D HA -0.233 4.361 4.640 -0.075 0.000 0.192 202 D C 0.329 176.557 176.300 -0.120 0.000 1.008 202 D CA 1.622 55.570 54.000 -0.086 0.000 0.872 202 D CB -0.160 40.613 40.800 -0.046 0.000 0.923 202 D HN 0.539 nan 8.370 nan 0.000 0.447 203 I N 1.010 121.458 120.570 -0.203 0.000 2.466 203 I HA 0.209 4.334 4.170 -0.075 0.000 0.289 203 I C -0.593 175.334 176.117 -0.316 0.000 1.026 203 I CA -1.331 59.848 61.300 -0.201 0.000 1.078 203 I CB 2.003 39.897 38.000 -0.177 0.000 1.249 203 I HN -0.087 nan 8.210 nan 0.000 0.429 204 D N 3.022 123.303 120.400 -0.200 0.000 2.362 204 D HA 0.022 4.617 4.640 -0.075 0.000 0.242 204 D C 0.445 176.661 176.300 -0.141 0.000 1.132 204 D CA -0.332 53.545 54.000 -0.204 0.000 0.907 204 D CB 0.794 41.558 40.800 -0.060 0.000 1.195 204 D HN 0.490 nan 8.370 nan 0.000 0.429 205 W N 0.488 121.815 121.300 0.044 0.000 2.392 205 W HA -0.057 4.557 4.660 -0.077 0.000 0.279 205 W C 1.589 178.173 176.519 0.108 0.000 1.225 205 W CA -0.452 56.948 57.345 0.091 0.000 1.233 205 W CB -0.093 29.403 29.460 0.060 0.000 1.122 205 W HN 0.398 nan 8.180 nan 0.000 0.561 206 I N -0.294 120.430 120.570 0.256 0.000 2.406 206 I HA -0.155 3.970 4.170 -0.075 0.000 0.249 206 I C 2.136 178.320 176.117 0.112 0.000 1.122 206 I CA 1.355 62.748 61.300 0.157 0.000 1.431 206 I CB -1.569 36.492 38.000 0.101 0.000 1.087 206 I HN -0.098 nan 8.210 nan 0.000 0.424 207 T N 1.294 115.910 114.554 0.103 0.000 2.777 207 T HA -0.188 4.117 4.350 -0.075 0.000 0.266 207 T C 1.737 176.506 174.700 0.115 0.000 1.040 207 T CA 1.290 63.435 62.100 0.076 0.000 1.141 207 T CB -0.404 68.494 68.868 0.050 0.000 0.868 207 T HN 0.227 nan 8.240 nan 0.000 0.444 208 F N 2.348 122.302 119.950 0.008 0.000 2.113 208 F HA 0.107 4.590 4.527 -0.073 0.000 0.297 208 F C 2.424 178.252 175.800 0.045 0.000 1.103 208 F CA 0.793 58.803 58.000 0.017 0.000 1.248 208 F CB -0.826 38.190 39.000 0.026 0.000 0.999 208 F HN 0.132 nan 8.300 nan 0.000 0.475 209 A N 0.098 122.903 122.820 -0.025 0.000 1.978 209 A HA -0.250 4.025 4.320 -0.075 0.000 0.220 209 A C 2.109 179.590 177.584 -0.172 0.000 1.170 209 A CA 1.976 53.919 52.037 -0.157 0.000 0.636 209 A CB -0.804 18.204 19.000 0.014 0.000 0.810 209 A HN 0.653 nan 8.150 nan 0.000 0.448 210 Q N -0.697 119.047 119.800 -0.093 0.000 2.049 210 Q HA -0.042 4.253 4.340 -0.075 0.000 0.198 210 Q C 0.883 176.826 176.000 -0.095 0.000 0.971 210 Q CA 0.913 56.672 55.803 -0.073 0.000 0.833 210 Q CB -0.063 28.658 28.738 -0.027 0.000 0.896 210 Q HN 0.706 nan 8.270 nan 0.000 0.434 211 N N 0.980 119.618 118.700 -0.104 0.000 2.678 211 N HA 0.093 4.788 4.740 -0.075 0.000 0.231 211 N C -2.232 173.111 175.510 -0.279 0.000 1.038 211 N CA -1.592 51.379 53.050 -0.131 0.000 0.932 211 N CB 1.068 39.522 38.487 -0.055 0.000 1.176 211 N HN -0.050 nan 8.380 nan 0.000 0.511 212 P HA -0.122 nan 4.420 nan 0.000 0.215 212 P C 1.347 178.522 177.300 -0.209 0.000 1.157 212 P CA 0.939 63.733 63.100 -0.510 0.000 0.859 212 P CB 0.135 31.602 31.700 -0.389 0.000 0.786 213 S N -1.022 114.623 115.700 -0.091 0.000 2.488 213 S HA -0.030 4.395 4.470 -0.075 0.000 0.246 213 S C 1.337 175.961 174.600 0.041 0.000 0.992 213 S CA 0.772 58.967 58.200 -0.009 0.000 0.963 213 S CB -1.648 61.544 63.200 -0.013 0.000 0.754 213 S HN 0.202 nan 8.310 nan 0.000 0.519 214 G N 1.595 110.426 108.800 0.051 0.000 2.525 214 G HA2 0.530 4.445 3.960 -0.075 0.000 0.287 214 G HA3 0.530 4.445 3.960 -0.075 0.000 0.287 214 G C -2.835 172.181 174.900 0.193 0.000 1.350 214 G CA -1.901 43.260 45.100 0.102 0.000 1.039 214 G HN 0.230 nan 8.290 nan 0.000 0.513 215 P HA 0.121 nan 4.420 nan 0.000 0.265 215 P C -0.094 177.246 177.300 0.066 0.000 1.193 215 P CA 0.067 63.232 63.100 0.109 0.000 0.765 215 P CB 0.514 32.255 31.700 0.069 0.000 0.823 216 R N 4.726 125.132 120.500 -0.156 0.000 2.459 216 R HA 0.376 4.671 4.340 -0.075 0.000 0.281 216 R C -2.415 173.414 176.300 -0.785 0.000 1.050 216 R CA -1.866 53.790 56.100 -0.740 0.000 1.055 216 R CB 0.151 30.035 30.300 -0.692 0.000 1.045 216 R HN 0.287 nan 8.270 nan 0.000 0.495 217 P HA 0.159 nan 4.420 nan 0.000 0.272 217 P C -1.242 175.594 177.300 -0.772 0.000 1.223 217 P CA 0.226 62.851 63.100 -0.791 0.000 0.784 217 P CB 0.383 31.402 31.700 -1.136 0.000 0.923 218 F N -0.903 118.862 119.950 -0.308 0.000 2.665 218 F HA 0.210 4.692 4.527 -0.075 0.000 0.308 218 F C -0.326 175.383 175.800 -0.152 0.000 1.112 218 F CA -1.356 56.526 58.000 -0.196 0.000 0.972 218 F CB 1.457 40.373 39.000 -0.141 0.000 1.295 218 F HN -0.004 nan 8.300 nan 0.000 0.440 219 V N 5.150 125.148 119.914 0.140 0.000 2.529 219 V HA 0.394 4.469 4.120 -0.075 0.000 0.292 219 V C -0.515 175.631 176.094 0.087 0.000 1.028 219 V CA 0.019 62.345 62.300 0.044 0.000 1.074 219 V CB 0.309 32.112 31.823 -0.034 0.000 0.958 219 V HN 0.552 nan 8.190 nan 0.000 0.481 220 R N 6.621 127.159 120.500 0.064 0.000 2.711 220 R HA 0.610 4.905 4.340 -0.075 0.000 0.284 220 R C -1.068 175.297 176.300 0.110 0.000 0.968 220 R CA -0.776 55.368 56.100 0.074 0.000 0.924 220 R CB 1.900 32.222 30.300 0.038 0.000 1.162 220 R HN 0.667 nan 8.270 nan 0.000 0.465 221 L N 2.171 123.460 121.223 0.110 0.000 2.439 221 L HA 0.357 4.652 4.340 -0.075 0.000 0.270 221 L C -0.822 176.095 176.870 0.080 0.000 0.972 221 L CA -0.381 54.534 54.840 0.125 0.000 0.836 221 L CB 2.120 44.281 42.059 0.169 0.000 1.255 221 L HN 0.543 nan 8.230 nan 0.000 0.404 222 E N 4.444 124.694 120.200 0.082 0.000 2.028 222 E HA 0.197 4.501 4.350 -0.075 0.000 0.275 222 E C 1.339 178.004 176.600 0.108 0.000 1.171 222 E CA 0.070 56.515 56.400 0.076 0.000 1.186 222 E CB 0.938 30.676 29.700 0.063 0.000 1.256 222 E HN 0.890 nan 8.360 nan 0.000 0.474 223 G N 3.423 112.289 108.800 0.111 0.000 2.624 223 G HA2 -0.286 3.629 3.960 -0.075 0.000 0.221 223 G HA3 -0.286 3.629 3.960 -0.075 0.000 0.221 223 G C -0.856 174.169 174.900 0.209 0.000 1.169 223 G CA 0.651 45.847 45.100 0.160 0.000 0.771 223 G HN 0.388 nan 8.290 nan 0.000 0.598 224 P HA -0.105 nan 4.420 nan 0.000 0.213 224 P C 2.358 179.778 177.300 0.201 0.000 1.170 224 P CA 2.304 65.486 63.100 0.137 0.000 0.902 224 P CB -0.322 31.421 31.700 0.071 0.000 0.789 225 A N -0.728 122.190 122.820 0.163 0.000 1.892 225 A HA -0.217 4.058 4.320 -0.075 0.000 0.218 225 A C 2.369 180.104 177.584 0.252 0.000 1.188 225 A CA 2.326 54.468 52.037 0.175 0.000 0.631 225 A CB -1.841 17.224 19.000 0.108 0.000 0.822 225 A HN 0.054 nan 8.150 nan 0.000 0.447 226 V N -1.547 118.520 119.914 0.255 0.000 2.343 226 V HA -0.234 3.840 4.120 -0.075 0.000 0.247 226 V C 2.252 178.573 176.094 0.378 0.000 1.051 226 V CA 2.022 64.525 62.300 0.338 0.000 1.036 226 V CB -0.935 31.064 31.823 0.293 0.000 0.654 226 V HN 0.625 nan 8.190 nan 0.000 0.451 227 F N 0.499 120.549 119.950 0.167 0.000 2.095 227 F HA -0.197 4.293 4.527 -0.062 0.000 0.298 227 F C 2.775 178.573 175.800 -0.003 0.000 1.104 227 F CA 1.711 59.752 58.000 0.068 0.000 1.232 227 F CB -0.106 38.925 39.000 0.052 0.000 0.987 227 F HN -0.087 nan 8.300 nan 0.000 0.475 228 R N -0.499 120.274 120.500 0.455 0.000 2.081 228 R HA -0.227 4.067 4.340 -0.075 0.000 0.235 228 R C 1.988 178.483 176.300 0.325 0.000 1.131 228 R CA 1.899 58.257 56.100 0.430 0.000 0.960 228 R CB -1.270 29.260 30.300 0.383 0.000 0.856 228 R HN 0.532 nan 8.270 nan 0.000 0.436 229 W N 0.938 122.305 121.300 0.112 0.000 2.352 229 W HA -0.188 4.426 4.660 -0.076 0.000 0.322 229 W C 2.224 178.688 176.519 -0.093 0.000 1.208 229 W CA 2.263 59.637 57.345 0.048 0.000 1.286 229 W CB -0.725 28.776 29.460 0.069 0.000 1.167 229 W HN 0.114 nan 8.180 nan 0.000 0.469 230 A N 1.050 123.716 122.820 -0.257 0.000 1.859 230 A HA -0.161 4.114 4.320 -0.075 0.000 0.217 230 A C 2.157 179.271 177.584 -0.783 0.000 1.198 230 A CA 3.217 54.773 52.037 -0.803 0.000 0.629 230 A CB -1.772 16.791 19.000 -0.729 0.000 0.830 230 A HN 0.591 nan 8.150 nan 0.000 0.446 231 A N -1.514 120.875 122.820 -0.717 0.000 1.948 231 A HA -0.049 4.226 4.320 -0.075 0.000 0.220 231 A C 1.526 178.621 177.584 -0.815 0.000 1.177 231 A CA 1.820 53.339 52.037 -0.864 0.000 0.636 231 A CB -0.655 17.672 19.000 -1.121 0.000 0.815 231 A HN 0.564 nan 8.150 nan 0.000 0.449 232 F N -1.742 118.103 119.950 -0.175 0.000 2.654 232 F HA 0.344 4.834 4.527 -0.061 0.000 0.303 232 F C 1.620 177.285 175.800 -0.225 0.000 1.099 232 F CA -0.131 57.780 58.000 -0.147 0.000 1.270 232 F CB 0.637 39.605 39.000 -0.053 0.000 1.024 232 F HN 0.011 nan 8.300 nan 0.000 0.548 233 K N -0.891 119.326 120.400 -0.305 0.000 2.504 233 K HA 0.260 4.535 4.320 -0.075 0.000 0.203 233 K C 1.620 177.908 176.600 -0.520 0.000 1.350 233 K CA 0.343 56.380 56.287 -0.418 0.000 0.953 233 K CB 0.127 32.240 32.500 -0.644 0.000 1.243 233 K HN 0.115 nan 8.250 nan 0.000 0.534 234 M N 0.891 120.121 119.600 -0.618 0.000 2.700 234 M HA 0.019 4.454 4.480 -0.075 0.000 0.249 234 M C 1.758 177.870 176.300 -0.314 0.000 1.082 234 M CA 0.741 55.727 55.300 -0.524 0.000 1.077 234 M CB -1.219 31.041 32.600 -0.567 0.000 1.477 234 M HN 0.134 nan 8.290 nan 0.000 0.529 235 G N 0.245 108.887 108.800 -0.263 0.000 2.394 235 G HA2 -0.224 3.690 3.960 -0.075 0.000 0.214 235 G HA3 -0.224 3.690 3.960 -0.075 0.000 0.214 235 G C 1.268 176.071 174.900 -0.162 0.000 1.176 235 G CA 0.878 45.868 45.100 -0.184 0.000 0.786 235 G HN 0.430 nan 8.290 nan 0.000 0.533 236 D N -0.345 119.956 120.400 -0.164 0.000 2.178 236 D HA -0.078 4.517 4.640 -0.075 0.000 0.202 236 D C 2.600 178.820 176.300 -0.133 0.000 0.974 236 D CA 0.702 54.626 54.000 -0.127 0.000 0.841 236 D CB 0.056 40.788 40.800 -0.112 0.000 0.953 236 D HN 0.132 nan 8.370 nan 0.000 0.478 237 V N 0.179 119.967 119.914 -0.210 0.000 2.295 237 V HA -0.135 3.939 4.120 -0.075 0.000 0.246 237 V C 2.537 178.582 176.094 -0.083 0.000 1.049 237 V CA 1.941 64.134 62.300 -0.179 0.000 1.024 237 V CB -1.084 30.525 31.823 -0.357 0.000 0.648 237 V HN 0.396 nan 8.190 nan 0.000 0.447 238 G N -0.316 108.423 108.800 -0.102 0.000 2.446 238 G HA2 -0.265 3.650 3.960 -0.075 0.000 0.217 238 G HA3 -0.265 3.650 3.960 -0.075 0.000 0.217 238 G C 1.739 176.597 174.900 -0.070 0.000 1.168 238 G CA 0.754 45.810 45.100 -0.073 0.000 0.771 238 G HN 0.430 nan 8.290 nan 0.000 0.551 239 R N -0.211 120.239 120.500 -0.084 0.000 2.148 239 R HA 0.064 4.359 4.340 -0.075 0.000 0.227 239 R C 2.751 179.030 176.300 -0.035 0.000 1.103 239 R CA 0.672 56.733 56.100 -0.064 0.000 0.983 239 R CB -0.142 30.117 30.300 -0.067 0.000 0.874 239 R HN 0.294 nan 8.270 nan 0.000 0.451 240 R N -0.164 120.321 120.500 -0.025 0.000 2.093 240 R HA 0.044 4.339 4.340 -0.075 0.000 0.224 240 R C 2.230 178.539 176.300 0.014 0.000 1.101 240 R CA 1.047 57.148 56.100 0.001 0.000 0.979 240 R CB -0.130 30.182 30.300 0.019 0.000 0.877 240 R HN 0.145 nan 8.270 nan 0.000 0.441 241 A N 1.158 123.988 122.820 0.016 0.000 1.898 241 A HA -0.131 4.144 4.320 -0.075 0.000 0.216 241 A C 2.150 179.744 177.584 0.017 0.000 1.181 241 A CA 1.209 53.262 52.037 0.028 0.000 0.620 241 A CB -0.325 18.700 19.000 0.041 0.000 0.819 241 A HN 0.157 nan 8.150 nan 0.000 0.442 242 M N -0.920 118.680 119.600 0.000 0.000 2.200 242 M HA -0.106 4.329 4.480 -0.075 0.000 0.265 242 M C 1.901 178.199 176.300 -0.003 0.000 1.066 242 M CA 1.527 56.823 55.300 -0.006 0.000 1.127 242 M CB -0.451 32.132 32.600 -0.027 0.000 1.379 242 M HN 0.448 nan 8.290 nan 0.000 0.420 243 D N 0.802 121.199 120.400 -0.004 0.000 2.097 243 D HA -0.117 4.478 4.640 -0.075 0.000 0.195 243 D C 1.856 178.161 176.300 0.007 0.000 0.989 243 D CA 1.662 55.661 54.000 -0.001 0.000 0.827 243 D CB 0.214 41.013 40.800 -0.002 0.000 0.966 243 D HN 0.306 nan 8.370 nan 0.000 0.456 244 A N 0.452 123.280 122.820 0.014 0.000 2.121 244 A HA 0.088 4.363 4.320 -0.075 0.000 0.218 244 A C 2.139 179.734 177.584 0.019 0.000 1.154 244 A CA 1.603 53.652 52.037 0.019 0.000 0.679 244 A CB -0.292 18.724 19.000 0.025 0.000 0.795 244 A HN 0.304 nan 8.150 nan 0.000 0.458 245 A N -1.701 121.129 122.820 0.017 0.000 2.178 245 A HA 0.416 4.691 4.320 -0.075 0.000 0.211 245 A C 1.778 179.370 177.584 0.014 0.000 1.157 245 A CA 1.137 53.185 52.037 0.018 0.000 0.780 245 A CB -0.746 18.266 19.000 0.020 0.000 0.828 245 A HN 1.810 nan 8.150 nan 0.000 0.476 246 G N -0.686 108.119 108.800 0.009 0.000 2.176 246 G HA2 -0.069 3.846 3.960 -0.075 0.000 0.252 246 G HA3 -0.069 3.846 3.960 -0.075 0.000 0.252 246 G C 0.230 175.130 174.900 -0.000 0.000 1.024 246 G CA 0.669 45.772 45.100 0.005 0.000 0.755 246 G HN 1.810 nan 8.290 nan 0.000 0.507 247 V N -3.494 116.418 119.914 -0.003 0.000 2.769 247 V HA 0.889 4.964 4.120 -0.075 0.000 0.312 247 V C 0.350 176.435 176.094 -0.015 0.000 1.061 247 V CA -1.811 60.484 62.300 -0.008 0.000 0.931 247 V CB 1.651 33.471 31.823 -0.005 0.000 1.010 247 V HN 0.356 nan 8.190 nan 0.000 0.433 248 R N 3.028 123.517 120.500 -0.018 0.000 2.459 248 R HA 0.392 4.687 4.340 -0.075 0.000 0.281 248 R C -1.908 174.372 176.300 -0.033 0.000 1.050 248 R CA -1.585 54.500 56.100 -0.025 0.000 1.055 248 R CB 1.212 31.498 30.300 -0.022 0.000 1.045 248 R HN 0.515 nan 8.270 nan 0.000 0.495 249 P HA -0.208 nan 4.420 nan 0.000 0.216 249 P C 0.232 177.500 177.300 -0.054 0.000 1.150 249 P CA 1.469 64.531 63.100 -0.063 0.000 0.843 249 P CB 0.079 31.734 31.700 -0.075 0.000 0.787 250 D N -1.713 118.662 120.400 -0.040 0.000 2.352 250 D HA -0.108 4.487 4.640 -0.075 0.000 0.232 250 D C 1.541 177.827 176.300 -0.023 0.000 1.055 250 D CA 0.534 54.515 54.000 -0.031 0.000 0.891 250 D CB -0.708 40.077 40.800 -0.026 0.000 0.897 250 D HN 0.216 nan 8.370 nan 0.000 0.529 251 Q N -0.201 119.585 119.800 -0.023 0.000 2.319 251 Q HA 0.214 4.509 4.340 -0.075 0.000 0.209 251 Q C 0.585 176.578 176.000 -0.011 0.000 0.884 251 Q CA -0.265 55.527 55.803 -0.017 0.000 0.938 251 Q CB 0.572 29.299 28.738 -0.018 0.000 1.098 251 Q HN 0.594 nan 8.270 nan 0.000 0.517 252 I N -2.089 118.474 120.570 -0.012 0.000 2.662 252 I HA 0.185 4.310 4.170 -0.075 0.000 0.291 252 I C 0.067 176.193 176.117 0.015 0.000 1.046 252 I CA -0.263 61.040 61.300 0.004 0.000 1.361 252 I CB 1.046 39.048 38.000 0.004 0.000 1.429 252 I HN -0.171 nan 8.210 nan 0.000 0.558 253 D N 3.691 124.109 120.400 0.030 0.000 2.431 253 D HA 0.182 4.777 4.640 -0.075 0.000 0.227 253 D C 0.132 176.465 176.300 0.056 0.000 1.030 253 D CA 0.754 54.774 54.000 0.033 0.000 0.897 253 D CB 0.921 41.735 40.800 0.024 0.000 1.058 253 D HN 0.350 nan 8.370 nan 0.000 0.500 254 V N 1.620 121.580 119.914 0.076 0.000 2.588 254 V HA 0.345 4.420 4.120 -0.075 0.000 0.304 254 V C -1.363 174.842 176.094 0.186 0.000 1.042 254 V CA -0.921 61.439 62.300 0.100 0.000 0.877 254 V CB 2.653 34.514 31.823 0.064 0.000 0.996 254 V HN -0.048 nan 8.190 nan 0.000 0.425 255 F N 5.954 125.906 119.950 0.004 0.000 2.445 255 F HA 0.682 5.187 4.527 -0.038 0.000 0.348 255 F C -0.539 175.265 175.800 0.007 0.000 1.125 255 F CA -1.262 56.742 58.000 0.006 0.000 0.983 255 F CB 1.604 40.603 39.000 -0.001 0.000 1.198 255 F HN 0.209 nan 8.300 nan 0.000 0.436 256 V N 8.841 128.627 119.914 -0.214 0.000 2.239 256 V HA 0.367 4.441 4.120 -0.075 0.000 0.267 256 V C -2.227 173.625 176.094 -0.402 0.000 1.056 256 V CA -1.355 60.754 62.300 -0.319 0.000 0.830 256 V CB 0.498 32.250 31.823 -0.119 0.000 1.090 256 V HN 0.572 nan 8.190 nan 0.000 0.459 257 P HA 0.243 nan 4.420 nan 0.000 0.282 257 P C -0.507 176.699 177.300 -0.156 0.000 1.259 257 P CA -0.580 62.309 63.100 -0.353 0.000 0.826 257 P CB 1.001 32.406 31.700 -0.491 0.000 1.064 258 H N 2.050 121.025 119.070 -0.157 0.000 3.107 258 H HA -0.030 4.495 4.556 -0.052 0.000 0.301 258 H C 0.411 175.580 175.328 -0.266 0.000 0.981 258 H CA 0.675 56.542 56.048 -0.300 0.000 1.443 258 H CB 0.124 29.509 29.762 -0.629 0.000 1.479 258 H HN 0.111 nan 8.280 nan 0.000 0.564 259 Q N 5.024 124.443 119.800 -0.635 0.000 3.107 259 Q HA 0.110 4.405 4.340 -0.075 0.000 0.268 259 Q C 0.738 176.406 176.000 -0.553 0.000 1.382 259 Q CA 0.562 56.081 55.803 -0.473 0.000 0.927 259 Q CB 0.045 28.579 28.738 -0.340 0.000 1.755 259 Q HN 0.788 nan 8.270 nan 0.000 0.545 260 A N 1.592 124.147 122.820 -0.442 0.000 1.887 260 A HA 0.041 4.316 4.320 -0.075 0.000 0.212 260 A C 0.889 178.433 177.584 -0.066 0.000 1.198 260 A CA 0.553 52.479 52.037 -0.185 0.000 0.628 260 A CB 0.494 19.548 19.000 0.090 0.000 0.847 260 A HN 0.496 nan 8.150 nan 0.000 0.449 261 N N -1.009 117.666 118.700 -0.042 0.000 2.455 261 N HA 0.095 4.790 4.740 -0.075 0.000 0.285 261 N C 0.477 175.948 175.510 -0.064 0.000 1.080 261 N CA 0.619 53.647 53.050 -0.035 0.000 0.932 261 N CB 1.861 40.333 38.487 -0.024 0.000 1.610 261 N HN 0.133 nan 8.380 nan 0.000 0.493 262 S N 3.341 119.007 115.700 -0.058 0.000 2.423 262 S HA -0.058 4.367 4.470 -0.075 0.000 0.231 262 S C 1.442 176.006 174.600 -0.060 0.000 1.014 262 S CA 0.625 58.784 58.200 -0.068 0.000 0.965 262 S CB -0.009 63.144 63.200 -0.078 0.000 0.785 262 S HN 0.637 nan 8.310 nan 0.000 0.495 263 R N 0.821 121.301 120.500 -0.033 0.000 2.073 263 R HA 0.174 4.468 4.340 -0.075 0.000 0.229 263 R C 2.317 178.557 176.300 -0.100 0.000 1.120 263 R CA 1.320 57.432 56.100 0.020 0.000 0.967 263 R CB -0.718 29.698 30.300 0.193 0.000 0.862 263 R HN 0.454 nan 8.270 nan 0.000 0.436 264 I N 1.970 122.320 120.570 -0.366 0.000 2.091 264 I HA -0.369 3.756 4.170 -0.075 0.000 0.239 264 I C 1.780 177.735 176.117 -0.270 0.000 1.061 264 I CA 1.824 62.788 61.300 -0.561 0.000 1.317 264 I CB -0.697 36.946 38.000 -0.594 0.000 1.031 264 I HN 0.280 nan 8.210 nan 0.000 0.401 265 N N 0.088 118.712 118.700 -0.126 0.000 2.137 265 N HA -0.214 4.481 4.740 -0.075 0.000 0.190 265 N C 1.833 177.353 175.510 0.016 0.000 1.017 265 N CA 0.888 53.922 53.050 -0.026 0.000 0.859 265 N CB -0.102 38.362 38.487 -0.038 0.000 1.002 265 N HN 0.390 nan 8.380 nan 0.000 0.428 266 E N 1.067 121.260 120.200 -0.012 0.000 2.152 266 E HA -0.067 4.237 4.350 -0.075 0.000 0.192 266 E C 2.096 178.701 176.600 0.008 0.000 0.983 266 E CA 0.429 56.837 56.400 0.013 0.000 0.818 266 E CB 0.052 29.755 29.700 0.006 0.000 0.758 266 E HN 0.420 nan 8.360 nan 0.000 0.467 267 L N 0.459 121.664 121.223 -0.031 0.000 2.046 267 L HA -0.206 4.089 4.340 -0.075 0.000 0.208 267 L C 2.563 179.402 176.870 -0.052 0.000 1.077 267 L CA 0.923 55.736 54.840 -0.045 0.000 0.747 267 L CB -0.429 41.557 42.059 -0.122 0.000 0.896 267 L HN 0.158 nan 8.230 nan 0.000 0.432 268 L N -1.082 120.109 121.223 -0.054 0.000 2.027 268 L HA -0.170 4.125 4.340 -0.075 0.000 0.206 268 L C 2.581 179.429 176.870 -0.035 0.000 1.074 268 L CA 0.814 55.632 54.840 -0.036 0.000 0.745 268 L CB -0.626 41.471 42.059 0.064 0.000 0.898 268 L HN 0.052 nan 8.230 nan 0.000 0.433 269 V N 0.273 120.231 119.914 0.073 0.000 2.282 269 V HA -0.345 3.730 4.120 -0.075 0.000 0.249 269 V C 2.463 178.533 176.094 -0.039 0.000 1.057 269 V CA 1.997 64.318 62.300 0.035 0.000 1.032 269 V CB -0.724 31.180 31.823 0.134 0.000 0.645 269 V HN 0.450 nan 8.190 nan 0.000 0.447 270 K N 0.184 120.579 120.400 -0.009 0.000 2.147 270 K HA -0.178 4.097 4.320 -0.075 0.000 0.205 270 K C 2.150 178.728 176.600 -0.036 0.000 1.049 270 K CA 1.433 57.711 56.287 -0.016 0.000 0.936 270 K CB -0.341 32.163 32.500 0.007 0.000 0.722 270 K HN 0.484 nan 8.250 nan 0.000 0.446 271 N N 1.173 119.842 118.700 -0.051 0.000 2.300 271 N HA -0.071 4.624 4.740 -0.075 0.000 0.179 271 N C 1.634 177.083 175.510 -0.102 0.000 1.016 271 N CA 0.636 53.650 53.050 -0.060 0.000 0.876 271 N CB 0.169 38.626 38.487 -0.049 0.000 0.979 271 N HN 0.145 nan 8.380 nan 0.000 0.432 272 L N 0.595 121.721 121.223 -0.163 0.000 2.291 272 L HA 0.011 4.305 4.340 -0.075 0.000 0.214 272 L C 0.254 177.029 176.870 -0.159 0.000 1.120 272 L CA 0.496 55.207 54.840 -0.215 0.000 0.799 272 L CB -0.228 41.588 42.059 -0.405 0.000 0.925 272 L HN 0.220 nan 8.230 nan 0.000 0.446 273 Q N 0.288 120.016 119.800 -0.119 0.000 2.461 273 Q HA -0.157 4.138 4.340 -0.075 0.000 0.298 273 Q C -0.595 175.352 176.000 -0.088 0.000 1.399 273 Q CA 0.108 55.861 55.803 -0.083 0.000 0.778 273 Q CB -1.778 26.919 28.738 -0.068 0.000 1.130 273 Q HN 0.431 nan 8.270 nan 0.000 0.407 274 L N -0.430 120.734 121.223 -0.098 0.000 2.472 274 L HA 0.481 4.775 4.340 -0.075 0.000 0.256 274 L C 1.013 177.858 176.870 -0.042 0.000 1.111 274 L CA -0.899 53.891 54.840 -0.082 0.000 0.800 274 L CB 0.438 42.435 42.059 -0.102 0.000 1.286 274 L HN 0.155 nan 8.230 nan 0.000 0.479 275 R N 0.413 120.897 120.500 -0.027 0.000 2.543 275 R HA 0.079 4.373 4.340 -0.075 0.000 0.277 275 R C -1.633 174.665 176.300 -0.004 0.000 1.074 275 R CA -1.131 54.961 56.100 -0.013 0.000 1.076 275 R CB 0.532 30.828 30.300 -0.007 0.000 0.993 275 R HN 0.281 nan 8.270 nan 0.000 0.459 276 P HA -0.148 nan 4.420 nan 0.000 0.223 276 P C -0.170 177.136 177.300 0.010 0.000 1.144 276 P CA 1.187 64.290 63.100 0.004 0.000 0.783 276 P CB 0.203 31.904 31.700 0.001 0.000 0.771 277 D N -2.016 118.390 120.400 0.010 0.000 2.424 277 D HA 0.169 4.764 4.640 -0.075 0.000 0.220 277 D C 0.322 176.635 176.300 0.021 0.000 1.150 277 D CA -0.499 53.510 54.000 0.014 0.000 0.831 277 D CB -0.622 40.184 40.800 0.010 0.000 0.981 277 D HN -0.052 nan 8.370 nan 0.000 0.500 278 A N 0.453 123.289 122.820 0.026 0.000 2.462 278 A HA 0.391 4.666 4.320 -0.075 0.000 0.243 278 A C 0.286 177.904 177.584 0.056 0.000 1.076 278 A CA -0.437 51.625 52.037 0.041 0.000 0.773 278 A CB 0.613 19.640 19.000 0.045 0.000 1.010 278 A HN 0.118 nan 8.150 nan 0.000 0.493 279 V N 3.955 123.904 119.914 0.058 0.000 2.427 279 V HA 0.246 4.321 4.120 -0.075 0.000 0.268 279 V C 0.132 176.269 176.094 0.073 0.000 1.046 279 V CA -0.171 62.161 62.300 0.052 0.000 0.970 279 V CB 0.790 32.634 31.823 0.036 0.000 1.001 279 V HN 0.574 nan 8.190 nan 0.000 0.476 280 V N 4.452 124.403 119.914 0.063 0.000 2.483 280 V HA 0.642 4.717 4.120 -0.075 0.000 0.295 280 V C 0.593 176.670 176.094 -0.027 0.000 1.035 280 V CA -0.758 61.570 62.300 0.046 0.000 0.896 280 V CB 1.709 33.582 31.823 0.084 0.000 0.986 280 V HN 0.944 nan 8.190 nan 0.000 0.447 281 A N 3.669 126.427 122.820 -0.104 0.000 2.404 281 A HA 0.434 4.708 4.320 -0.075 0.000 0.273 281 A C 0.708 178.227 177.584 -0.108 0.000 1.144 281 A CA -0.248 51.726 52.037 -0.106 0.000 0.806 281 A CB -0.268 18.643 19.000 -0.147 0.000 1.080 281 A HN 1.016 nan 8.150 nan 0.000 0.509 282 N N 1.689 120.352 118.700 -0.061 0.000 2.234 282 N HA -0.010 4.685 4.740 -0.075 0.000 0.227 282 N C 0.449 175.916 175.510 -0.072 0.000 1.151 282 N CA 0.373 53.391 53.050 -0.053 0.000 0.865 282 N CB 0.107 38.590 38.487 -0.005 0.000 1.066 282 N HN 0.634 nan 8.380 nan 0.000 0.515 283 D N 1.386 121.714 120.400 -0.121 0.000 2.242 283 D HA -0.291 4.303 4.640 -0.075 0.000 0.190 283 D C 1.523 177.593 176.300 -0.383 0.000 1.012 283 D CA 1.727 55.570 54.000 -0.261 0.000 0.875 283 D CB -0.234 40.437 40.800 -0.215 0.000 0.922 283 D HN 0.444 nan 8.370 nan 0.000 0.448 284 I N 0.341 120.769 120.570 -0.238 0.000 2.290 284 I HA -0.336 3.789 4.170 -0.075 0.000 0.253 284 I C 2.184 178.215 176.117 -0.144 0.000 1.112 284 I CA 1.786 62.973 61.300 -0.188 0.000 1.377 284 I CB -0.269 37.646 38.000 -0.142 0.000 1.060 284 I HN 0.245 nan 8.210 nan 0.000 0.428 285 E N 0.218 120.363 120.200 -0.091 0.000 2.130 285 E HA -0.287 4.018 4.350 -0.075 0.000 0.196 285 E C 1.325 177.959 176.600 0.057 0.000 0.998 285 E CA 1.777 58.212 56.400 0.059 0.000 0.806 285 E CB -0.094 29.715 29.700 0.183 0.000 0.738 285 E HN 0.802 nan 8.360 nan 0.000 0.459 286 H N -3.333 115.735 119.070 -0.003 0.000 2.923 286 H HA 0.307 4.824 4.556 -0.065 0.000 0.268 286 H C 0.771 176.086 175.328 -0.022 0.000 1.148 286 H CA 0.152 56.188 56.048 -0.020 0.000 1.146 286 H CB 0.688 30.431 29.762 -0.031 0.000 1.607 286 H HN -0.056 nan 8.280 nan 0.000 0.566 287 T N -0.452 113.959 114.554 -0.237 0.000 2.989 287 T HA 0.377 4.681 4.350 -0.075 0.000 0.250 287 T C 1.122 175.787 174.700 -0.058 0.000 0.981 287 T CA 0.655 62.666 62.100 -0.149 0.000 0.980 287 T CB 0.971 69.699 68.868 -0.234 0.000 1.133 287 T HN 0.721 nan 8.240 nan 0.000 0.489 288 G N 2.394 111.151 108.800 -0.072 0.000 2.593 288 G HA2 -0.215 3.699 3.960 -0.075 0.000 0.237 288 G HA3 -0.215 3.699 3.960 -0.075 0.000 0.237 288 G C -0.475 174.398 174.900 -0.045 0.000 1.312 288 G CA -0.257 44.833 45.100 -0.017 0.000 0.896 288 G HN 0.518 nan 8.290 nan 0.000 0.574 289 N N 1.062 119.768 118.700 0.010 0.000 2.462 289 N HA 0.468 5.163 4.740 -0.075 0.000 0.242 289 N C 1.168 176.771 175.510 0.154 0.000 1.010 289 N CA 0.556 53.618 53.050 0.020 0.000 0.939 289 N CB 0.816 39.346 38.487 0.072 0.000 1.127 289 N HN 1.043 nan 8.380 nan 0.000 0.509 290 T N 0.218 114.814 114.554 0.070 0.000 3.223 290 T HA 0.198 4.503 4.350 -0.075 0.000 0.259 290 T C 0.980 175.757 174.700 0.129 0.000 1.015 290 T CA -0.001 62.158 62.100 0.099 0.000 0.908 290 T CB -0.236 68.656 68.868 0.041 0.000 1.054 290 T HN 0.371 nan 8.240 nan 0.000 0.567 291 S N 1.432 117.277 115.700 0.241 0.000 4.150 291 S HA -0.372 4.053 4.470 -0.075 0.000 0.551 291 S C 1.899 176.617 174.600 0.197 0.000 1.874 291 S CA 1.758 60.117 58.200 0.265 0.000 4.241 291 S CB -1.695 61.570 63.200 0.109 0.000 0.292 291 S HN 1.305 nan 8.310 nan 0.000 0.469 292 A N 0.572 123.454 122.820 0.102 0.000 2.066 292 A HA 0.456 4.730 4.320 -0.075 0.000 0.218 292 A C 2.224 179.863 177.584 0.091 0.000 1.157 292 A CA 1.972 54.072 52.037 0.105 0.000 0.670 292 A CB -0.818 18.239 19.000 0.095 0.000 0.804 292 A HN 1.413 nan 8.150 nan 0.000 0.453 293 A N -0.927 121.923 122.820 0.050 0.000 2.123 293 A HA 0.140 4.415 4.320 -0.075 0.000 0.214 293 A C 2.191 179.726 177.584 -0.082 0.000 1.152 293 A CA 1.341 53.369 52.037 -0.015 0.000 0.728 293 A CB -0.651 18.355 19.000 0.010 0.000 0.814 293 A HN 0.494 nan 8.150 nan 0.000 0.464 294 S N 0.512 116.194 115.700 -0.030 0.000 2.404 294 S HA -0.243 4.182 4.470 -0.075 0.000 0.230 294 S C 1.888 176.388 174.600 -0.167 0.000 1.046 294 S CA 1.986 60.132 58.200 -0.090 0.000 1.135 294 S CB -0.524 62.633 63.200 -0.072 0.000 1.056 294 S HN 0.521 nan 8.310 nan 0.000 0.426 295 I N 2.350 122.814 120.570 -0.178 0.000 2.163 295 I HA -0.144 3.981 4.170 -0.075 0.000 0.243 295 I C -0.802 175.073 176.117 -0.403 0.000 1.085 295 I CA 1.474 62.615 61.300 -0.264 0.000 1.347 295 I CB -1.318 36.560 38.000 -0.204 0.000 1.044 295 I HN 0.360 nan 8.210 nan 0.000 0.408 296 P HA -0.179 nan 4.420 nan 0.000 0.215 296 P C 1.951 179.098 177.300 -0.256 0.000 1.157 296 P CA 1.533 64.288 63.100 -0.575 0.000 0.874 296 P CB 0.001 31.321 31.700 -0.632 0.000 0.790 297 L N -1.144 119.961 121.223 -0.197 0.000 2.046 297 L HA -0.200 4.095 4.340 -0.075 0.000 0.208 297 L C 2.516 179.318 176.870 -0.112 0.000 1.077 297 L CA 1.684 56.453 54.840 -0.118 0.000 0.747 297 L CB -1.215 40.783 42.059 -0.101 0.000 0.896 297 L HN -0.043 nan 8.230 nan 0.000 0.432 298 A N -0.139 122.595 122.820 -0.144 0.000 1.883 298 A HA -0.258 4.017 4.320 -0.075 0.000 0.217 298 A C 2.299 179.827 177.584 -0.094 0.000 1.186 298 A CA 1.948 53.909 52.037 -0.127 0.000 0.624 298 A CB -0.525 18.380 19.000 -0.158 0.000 0.822 298 A HN 0.344 nan 8.150 nan 0.000 0.444 299 M N -0.489 119.047 119.600 -0.107 0.000 2.080 299 M HA -0.188 4.247 4.480 -0.075 0.000 0.260 299 M C 2.536 178.813 176.300 -0.039 0.000 1.068 299 M CA 1.558 56.819 55.300 -0.065 0.000 1.109 299 M CB -0.501 32.059 32.600 -0.067 0.000 1.342 299 M HN 0.484 nan 8.290 nan 0.000 0.405 300 A N 0.081 122.873 122.820 -0.047 0.000 1.940 300 A HA -0.245 4.030 4.320 -0.075 0.000 0.219 300 A C 2.011 179.590 177.584 -0.008 0.000 1.176 300 A CA 2.162 54.187 52.037 -0.020 0.000 0.631 300 A CB -0.827 18.160 19.000 -0.021 0.000 0.814 300 A HN 0.626 nan 8.150 nan 0.000 0.446 301 E N -0.666 119.527 120.200 -0.010 0.000 2.046 301 E HA -0.147 4.158 4.350 -0.075 0.000 0.190 301 E C 1.744 178.350 176.600 0.009 0.000 0.982 301 E CA 0.947 57.354 56.400 0.012 0.000 0.800 301 E CB -0.193 29.529 29.700 0.036 0.000 0.756 301 E HN 0.346 nan 8.360 nan 0.000 0.449 302 L N 1.074 122.296 121.223 -0.002 0.000 2.127 302 L HA -0.188 4.106 4.340 -0.075 0.000 0.211 302 L C 2.310 179.184 176.870 0.006 0.000 1.089 302 L CA 1.351 56.192 54.840 0.002 0.000 0.757 302 L CB -0.628 41.429 42.059 -0.004 0.000 0.899 302 L HN 0.282 nan 8.230 nan 0.000 0.434 303 L N -1.782 119.444 121.223 0.005 0.000 2.044 303 L HA -0.185 4.109 4.340 -0.075 0.000 0.205 303 L C 2.392 179.268 176.870 0.009 0.000 1.075 303 L CA 1.475 56.321 54.840 0.009 0.000 0.747 303 L CB -0.937 41.128 42.059 0.011 0.000 0.903 303 L HN 0.225 nan 8.230 nan 0.000 0.435 304 T N -0.862 113.697 114.554 0.009 0.000 2.665 304 T HA -0.223 4.082 4.350 -0.075 0.000 0.268 304 T C 1.890 176.593 174.700 0.005 0.000 1.035 304 T CA 2.151 64.256 62.100 0.008 0.000 1.151 304 T CB -0.578 68.294 68.868 0.008 0.000 0.862 304 T HN 0.565 nan 8.240 nan 0.000 0.438 305 T N -0.677 113.881 114.554 0.006 0.000 2.821 305 T HA 0.198 4.503 4.350 -0.075 0.000 0.267 305 T C 1.880 176.583 174.700 0.004 0.000 1.046 305 T CA 1.222 63.325 62.100 0.003 0.000 1.139 305 T CB -0.680 68.191 68.868 0.006 0.000 0.871 305 T HN 0.708 nan 8.240 nan 0.000 0.454 306 G N 0.601 109.406 108.800 0.007 0.000 2.130 306 G HA2 -0.014 3.900 3.960 -0.075 0.000 0.216 306 G HA3 -0.014 3.900 3.960 -0.075 0.000 0.216 306 G C 0.879 175.784 174.900 0.009 0.000 0.999 306 G CA 0.298 45.403 45.100 0.008 0.000 0.686 306 G HN 0.956 nan 8.290 nan 0.000 0.515 307 A N -0.335 122.491 122.820 0.010 0.000 1.872 307 A HA 0.644 4.919 4.320 -0.075 0.000 0.214 307 A C 1.887 179.479 177.584 0.014 0.000 1.187 307 A CA 2.229 54.273 52.037 0.012 0.000 0.614 307 A CB -0.352 18.657 19.000 0.014 0.000 0.826 307 A HN 2.152 nan 8.150 nan 0.000 0.442 308 A N -0.357 122.472 122.820 0.014 0.000 2.302 308 A HA 0.600 4.875 4.320 -0.075 0.000 0.285 308 A C -0.004 177.589 177.584 0.015 0.000 1.105 308 A CA -0.418 51.629 52.037 0.017 0.000 0.816 308 A CB 0.510 19.520 19.000 0.017 0.000 1.067 308 A HN 0.276 nan 8.150 nan 0.000 0.489 309 K N 0.958 121.368 120.400 0.017 0.000 2.426 309 K HA 0.439 4.714 4.320 -0.075 0.000 0.251 309 K C -3.010 173.601 176.600 0.019 0.000 0.941 309 K CA -1.980 54.317 56.287 0.016 0.000 0.808 309 K CB 1.886 34.394 32.500 0.013 0.000 1.265 309 K HN 0.309 nan 8.250 nan 0.000 0.432 310 P HA -0.017 nan 4.420 nan 0.000 0.261 310 P C 0.564 177.879 177.300 0.025 0.000 1.183 310 P CA 1.104 64.219 63.100 0.025 0.000 0.761 310 P CB 0.300 32.016 31.700 0.027 0.000 0.785 311 G N 2.078 110.895 108.800 0.028 0.000 2.195 311 G HA2 -0.169 3.746 3.960 -0.075 0.000 0.224 311 G HA3 -0.169 3.746 3.960 -0.075 0.000 0.224 311 G C 0.039 174.948 174.900 0.014 0.000 0.990 311 G CA -0.461 44.652 45.100 0.022 0.000 0.639 311 G HN 0.463 nan 8.290 nan 0.000 0.514 312 D N 0.104 120.515 120.400 0.019 0.000 2.382 312 D HA 0.367 4.962 4.640 -0.075 0.000 0.240 312 D C 0.426 176.741 176.300 0.025 0.000 1.146 312 D CA -0.088 53.923 54.000 0.018 0.000 0.897 312 D CB 1.300 42.114 40.800 0.023 0.000 1.197 312 D HN 0.151 nan 8.370 nan 0.000 0.432 313 L N 1.744 122.980 121.223 0.021 0.000 2.283 313 L HA 0.393 4.688 4.340 -0.075 0.000 0.287 313 L C -0.282 176.616 176.870 0.045 0.000 1.073 313 L CA -0.096 54.760 54.840 0.027 0.000 0.822 313 L CB 0.255 42.322 42.059 0.013 0.000 1.186 313 L HN 0.366 nan 8.230 nan 0.000 0.436 314 A N 5.508 128.364 122.820 0.061 0.000 2.337 314 A HA 0.658 4.933 4.320 -0.075 0.000 0.331 314 A C -1.192 176.461 177.584 0.114 0.000 1.137 314 A CA -0.639 51.452 52.037 0.091 0.000 0.807 314 A CB 1.156 20.207 19.000 0.085 0.000 1.250 314 A HN 0.663 nan 8.150 nan 0.000 0.468 315 L N 2.833 124.163 121.223 0.179 0.000 2.298 315 L HA 0.506 4.800 4.340 -0.075 0.000 0.284 315 L C -1.378 175.663 176.870 0.285 0.000 1.013 315 L CA -0.595 54.371 54.840 0.211 0.000 0.824 315 L CB 0.775 42.947 42.059 0.189 0.000 1.221 315 L HN 0.658 nan 8.230 nan 0.000 0.418 316 L N 6.471 127.813 121.223 0.198 0.000 2.282 316 L HA 0.530 4.825 4.340 -0.075 0.000 0.288 316 L C -0.489 176.501 176.870 0.199 0.000 1.033 316 L CA -0.425 54.521 54.840 0.177 0.000 0.807 316 L CB 1.762 43.923 42.059 0.170 0.000 1.209 316 L HN 0.543 nan 8.230 nan 0.000 0.423 317 I N 2.647 123.344 120.570 0.212 0.000 2.468 317 I HA 0.378 4.503 4.170 -0.075 0.000 0.284 317 I C 0.224 176.491 176.117 0.251 0.000 1.038 317 I CA -0.295 61.152 61.300 0.246 0.000 1.083 317 I CB 1.992 40.187 38.000 0.326 0.000 1.223 317 I HN 0.657 nan 8.210 nan 0.000 0.443 318 G N 6.075 115.003 108.800 0.213 0.000 2.372 318 G HA2 0.646 4.560 3.960 -0.075 0.000 0.323 318 G HA3 0.646 4.560 3.960 -0.075 0.000 0.323 318 G C -1.362 173.666 174.900 0.213 0.000 1.152 318 G CA -0.254 44.924 45.100 0.130 0.000 0.906 318 G HN 0.570 nan 8.290 nan 0.000 0.460 319 Y N 0.268 120.592 120.300 0.040 0.000 2.562 319 Y HA 0.880 5.371 4.550 -0.098 0.000 0.345 319 Y C 0.385 176.330 175.900 0.074 0.000 1.045 319 Y CA -0.947 57.269 58.100 0.193 0.000 1.028 319 Y CB 1.605 40.177 38.460 0.187 0.000 1.297 319 Y HN 1.186 nan 8.280 nan 0.000 0.463 320 G N 0.284 109.308 108.800 0.374 0.000 2.491 320 G HA2 0.492 4.407 3.960 -0.075 0.000 0.183 320 G HA3 0.492 4.407 3.960 -0.075 0.000 0.183 320 G C -0.844 174.109 174.900 0.088 0.000 1.221 320 G CA -0.327 44.866 45.100 0.154 0.000 0.996 320 G HN 1.402 nan 8.290 nan 0.000 0.474 321 A N -0.419 122.423 122.820 0.037 0.000 2.632 321 A HA 0.472 4.747 4.320 -0.075 0.000 0.229 321 A C 2.174 179.748 177.584 -0.017 0.000 1.047 321 A CA 2.467 54.506 52.037 0.005 0.000 0.754 321 A CB -0.752 18.245 19.000 -0.006 0.000 0.969 321 A HN 2.866 nan 8.150 nan 0.000 0.509 322 G N -0.233 108.540 108.800 -0.044 0.000 2.230 322 G HA2 -0.069 3.846 3.960 -0.075 0.000 0.270 322 G HA3 -0.069 3.846 3.960 -0.075 0.000 0.270 322 G C 0.489 175.322 174.900 -0.112 0.000 0.987 322 G CA 0.732 45.794 45.100 -0.063 0.000 0.664 322 G HN 2.056 nan 8.290 nan 0.000 0.539 323 L N -0.971 120.149 121.223 -0.172 0.000 3.523 323 L HA -0.103 4.192 4.340 -0.075 0.000 0.668 323 L C 0.634 177.442 176.870 -0.103 0.000 1.211 323 L CA 1.343 55.945 54.840 -0.397 0.000 1.096 323 L CB -2.052 39.557 42.059 -0.750 0.000 1.617 323 L HN 1.016 nan 8.230 nan 0.000 0.873 324 S N 0.284 116.061 115.700 0.127 0.000 2.570 324 S HA 0.971 5.396 4.470 -0.075 0.000 0.286 324 S C -0.736 174.134 174.600 0.451 0.000 1.099 324 S CA -0.801 57.547 58.200 0.245 0.000 0.913 324 S CB 2.635 65.950 63.200 0.191 0.000 1.085 324 S HN 0.552 nan 8.310 nan 0.000 0.480 325 Y N -1.523 118.976 120.300 0.332 0.000 2.534 325 Y HA 0.897 5.401 4.550 -0.076 0.000 0.345 325 Y C -0.998 174.885 175.900 -0.029 0.000 1.031 325 Y CA -1.521 56.706 58.100 0.212 0.000 1.022 325 Y CB 1.052 39.657 38.460 0.242 0.000 1.292 325 Y HN 0.989 nan 8.280 nan 0.000 0.459 326 A N 2.018 124.850 122.820 0.020 0.000 2.398 326 A HA 0.984 5.259 4.320 -0.075 0.000 0.301 326 A C -1.361 176.232 177.584 0.015 0.000 1.041 326 A CA -0.178 51.726 52.037 -0.221 0.000 0.711 326 A CB 1.037 19.671 19.000 -0.610 0.000 1.240 326 A HN 1.798 nan 8.150 nan 0.000 0.420 327 A N 2.226 125.068 122.820 0.038 0.000 2.539 327 A HA 0.938 5.213 4.320 -0.075 0.000 0.296 327 A C -1.086 176.531 177.584 0.054 0.000 1.073 327 A CA -0.496 51.592 52.037 0.084 0.000 0.700 327 A CB 1.716 20.788 19.000 0.119 0.000 1.296 327 A HN 1.690 nan 8.150 nan 0.000 0.405 328 Q N 0.377 120.220 119.800 0.071 0.000 2.666 328 Q HA 0.458 4.753 4.340 -0.075 0.000 0.276 328 Q C -2.076 173.968 176.000 0.073 0.000 0.952 328 Q CA -0.678 55.159 55.803 0.057 0.000 0.850 328 Q CB 0.837 29.597 28.738 0.037 0.000 1.512 328 Q HN 0.673 nan 8.270 nan 0.000 0.395 329 V N 1.506 121.455 119.914 0.059 0.000 2.509 329 V HA 0.701 4.775 4.120 -0.075 0.000 0.284 329 V C 0.502 176.632 176.094 0.060 0.000 1.047 329 V CA -0.212 62.124 62.300 0.061 0.000 0.952 329 V CB 1.129 32.977 31.823 0.042 0.000 0.988 329 V HN 0.689 nan 8.190 nan 0.000 0.469 330 V N 2.794 122.749 119.914 0.068 0.000 3.181 330 V HA 0.704 4.779 4.120 -0.075 0.000 0.308 330 V C -0.802 175.329 176.094 0.061 0.000 1.214 330 V CA -1.330 61.010 62.300 0.067 0.000 1.053 330 V CB 2.474 34.348 31.823 0.085 0.000 1.069 330 V HN 0.756 nan 8.190 nan 0.000 0.441 331 R N 2.151 122.686 120.500 0.059 0.000 2.255 331 R HA 0.552 4.847 4.340 -0.075 0.000 0.326 331 R C -0.545 175.788 176.300 0.055 0.000 0.986 331 R CA -0.916 55.214 56.100 0.051 0.000 0.847 331 R CB 1.421 31.751 30.300 0.049 0.000 1.111 331 R HN 0.678 nan 8.270 nan 0.000 0.452 332 M N 5.397 125.026 119.600 0.049 0.000 2.290 332 M HA -0.007 4.427 4.480 -0.075 0.000 0.356 332 M C -1.565 174.762 176.300 0.046 0.000 1.448 332 M CA -1.135 54.194 55.300 0.047 0.000 0.993 332 M CB -0.301 32.321 32.600 0.037 0.000 1.934 332 M HN 0.416 nan 8.290 nan 0.000 0.461 333 P HA 0.172 nan 4.420 nan 0.000 0.338 333 P C -0.387 176.936 177.300 0.038 0.000 1.417 333 P CA 0.157 63.285 63.100 0.047 0.000 0.868 333 P CB 0.703 32.436 31.700 0.055 0.000 2.131 334 K N 0.000 120.421 120.400 0.034 0.000 2.780 334 K HA 0.000 4.275 4.320 -0.075 0.000 0.191 334 K CA 0.000 56.304 56.287 0.028 0.000 0.838 334 K CB 0.000 32.516 32.500 0.027 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543