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 3a7s_1_A DATA FIRST_RESID 7 DATA SEQUENCE EWCLMESDPG VFTELIKGFG CRGAQVEEIW SLEPENFEKL KPVHGLIFLF DATA SEQUENCE KWQPGEEPAG SVVQDSRLDT IFFAKQVINN AAATQAIVSV LLNCTHQDVH DATA SEQUENCE LGETLSEFKE FSQSFDAAMK GLALSNSDVI RQVHNSFARX XXXXXXXXXX DATA SEQUENCE XXXXXAFHFV SYVPVNGRLY ELDGLREGPI DLGACNQDDW ISAVRPVIEK DATA SEQUENCE RIQKYSEGEI RFNLMAIVSD 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.606 176.600 0.010 0.000 1.382 7 E CA 0.000 56.437 56.400 0.062 0.000 0.976 7 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 8 W N 1.295 122.570 121.300 -0.040 0.000 2.376 8 W HA 0.416 5.089 4.660 0.021 0.000 0.312 8 W C 0.437 176.968 176.519 0.020 0.000 1.060 8 W CA -0.514 56.790 57.345 -0.068 0.000 1.221 8 W CB 0.776 30.102 29.460 -0.224 0.000 1.281 8 W HN -0.101 nan 8.180 nan 0.000 0.456 9 C N 3.723 123.208 119.300 0.308 0.000 2.534 9 C HA 0.393 4.865 4.460 0.021 0.000 0.385 9 C C 0.867 176.076 174.990 0.365 0.000 1.264 9 C CA -0.839 58.334 59.018 0.258 0.000 2.342 9 C CB 0.118 27.958 27.740 0.167 0.000 2.564 9 C HN 0.536 nan 8.230 nan 0.000 0.603 10 L N 2.597 123.958 121.223 0.231 0.000 2.380 10 L HA 0.329 4.682 4.340 0.021 0.000 0.273 10 L C 0.130 177.114 176.870 0.190 0.000 1.138 10 L CA 0.153 55.126 54.840 0.221 0.000 0.832 10 L CB 0.615 42.763 42.059 0.148 0.000 1.124 10 L HN 0.731 nan 8.230 nan 0.000 0.454 11 M N 4.383 124.109 119.600 0.211 0.000 2.404 11 M HA 0.274 4.767 4.480 0.021 0.000 0.338 11 M C -0.212 176.181 176.300 0.154 0.000 1.150 11 M CA -0.497 54.886 55.300 0.139 0.000 1.016 11 M CB 1.576 34.251 32.600 0.126 0.000 1.672 11 M HN 0.522 nan 8.290 nan 0.000 0.448 12 E N 2.196 122.437 120.200 0.068 0.000 2.344 12 E HA 0.128 4.490 4.350 0.021 0.000 0.270 12 E C -1.012 175.540 176.600 -0.081 0.000 1.021 12 E CA -0.168 56.235 56.400 0.005 0.000 0.887 12 E CB 0.808 30.478 29.700 -0.050 0.000 0.997 12 E HN 0.696 nan 8.360 nan 0.000 0.429 13 S N 4.450 120.133 115.700 -0.028 0.000 3.065 13 S HA 0.097 4.580 4.470 0.021 0.000 0.311 13 S C -0.601 173.761 174.600 -0.397 0.000 1.204 13 S CA -0.229 57.923 58.200 -0.081 0.000 1.040 13 S CB -0.004 63.299 63.200 0.171 0.000 1.436 13 S HN 0.487 nan 8.310 nan 0.000 0.532 14 D N 1.835 121.715 120.400 -0.866 0.000 2.819 14 D HA 0.442 5.095 4.640 0.021 0.000 0.232 14 D C -2.156 173.771 176.300 -0.622 0.000 1.160 14 D CA -2.158 51.516 54.000 -0.543 0.000 0.858 14 D CB 1.797 42.396 40.800 -0.334 0.000 1.610 14 D HN -0.033 nan 8.370 nan 0.000 0.481 15 P HA 0.008 nan 4.420 nan 0.000 0.215 15 P C 1.311 178.542 177.300 -0.114 0.000 1.153 15 P CA 1.296 64.311 63.100 -0.140 0.000 0.853 15 P CB 0.194 31.831 31.700 -0.104 0.000 0.788 16 G N -0.290 108.434 108.800 -0.127 0.000 2.446 16 G HA2 -0.235 3.738 3.960 0.021 0.000 0.217 16 G HA3 -0.235 3.738 3.960 0.021 0.000 0.217 16 G C 1.592 176.437 174.900 -0.092 0.000 1.168 16 G CA 0.919 45.970 45.100 -0.082 0.000 0.771 16 G HN 0.160 nan 8.290 nan 0.000 0.551 17 V N 0.564 120.379 119.914 -0.165 0.000 2.358 17 V HA -0.068 4.065 4.120 0.021 0.000 0.246 17 V C 2.529 178.601 176.094 -0.038 0.000 1.047 17 V CA 1.219 63.447 62.300 -0.121 0.000 1.035 17 V CB -0.651 31.073 31.823 -0.165 0.000 0.658 17 V HN 0.245 nan 8.190 nan 0.000 0.452 18 F N 0.968 120.877 119.950 -0.068 0.000 2.186 18 F HA -0.109 4.431 4.527 0.023 0.000 0.299 18 F C 2.601 178.336 175.800 -0.107 0.000 1.090 18 F CA 1.399 59.355 58.000 -0.072 0.000 1.307 18 F CB -1.843 37.162 39.000 0.009 0.000 1.019 18 F HN 0.122 nan 8.300 nan 0.000 0.489 19 T N -0.266 114.339 114.554 0.086 0.000 2.737 19 T HA -0.167 4.196 4.350 0.021 0.000 0.265 19 T C 1.816 176.458 174.700 -0.096 0.000 1.038 19 T CA 1.579 63.687 62.100 0.014 0.000 1.144 19 T CB -0.275 68.599 68.868 0.010 0.000 0.866 19 T HN 0.298 nan 8.240 nan 0.000 0.434 20 E N 0.998 121.097 120.200 -0.168 0.000 2.058 20 E HA -0.109 4.254 4.350 0.021 0.000 0.194 20 E C 2.221 178.312 176.600 -0.849 0.000 0.997 20 E CA 0.761 56.958 56.400 -0.338 0.000 0.801 20 E CB -0.272 29.300 29.700 -0.214 0.000 0.746 20 E HN 0.219 nan 8.360 nan 0.000 0.450 21 L N 1.390 122.085 121.223 -0.879 0.000 1.989 21 L HA -0.197 4.156 4.340 0.021 0.000 0.211 21 L C 2.193 178.769 176.870 -0.490 0.000 1.071 21 L CA 1.726 55.977 54.840 -0.981 0.000 0.749 21 L CB -0.620 41.197 42.059 -0.403 0.000 0.890 21 L HN 0.211 nan 8.230 nan 0.000 0.431 22 I N 0.334 120.818 120.570 -0.144 0.000 2.127 22 I HA -0.365 3.817 4.170 0.021 0.000 0.241 22 I C 2.514 178.655 176.117 0.040 0.000 1.075 22 I CA 1.583 62.924 61.300 0.068 0.000 1.334 22 I CB -0.302 37.743 38.000 0.074 0.000 1.040 22 I HN 0.264 nan 8.210 nan 0.000 0.405 23 K N 0.629 121.001 120.400 -0.046 0.000 2.283 23 K HA -0.068 4.265 4.320 0.021 0.000 0.202 23 K C 2.016 178.606 176.600 -0.017 0.000 1.048 23 K CA 1.085 57.368 56.287 -0.007 0.000 0.948 23 K CB -0.310 32.184 32.500 -0.010 0.000 0.742 23 K HN 0.452 nan 8.250 nan 0.000 0.458 24 G N 0.076 108.784 108.800 -0.152 0.000 2.484 24 G HA2 -0.163 3.810 3.960 0.021 0.000 0.218 24 G HA3 -0.163 3.810 3.960 0.021 0.000 0.218 24 G C 0.890 175.746 174.900 -0.074 0.000 1.130 24 G CA 0.137 45.190 45.100 -0.078 0.000 0.784 24 G HN 0.143 nan 8.290 nan 0.000 0.543 25 F N 0.672 120.630 119.950 0.012 0.000 2.797 25 F HA 0.315 4.856 4.527 0.025 0.000 0.302 25 F C 2.051 177.870 175.800 0.030 0.000 1.130 25 F CA -0.071 57.939 58.000 0.017 0.000 1.387 25 F CB 0.339 39.328 39.000 -0.017 0.000 1.107 25 F HN 0.244 nan 8.300 nan 0.000 0.577 26 G N -0.368 108.547 108.800 0.192 0.000 2.179 26 G HA2 -0.319 3.654 3.960 0.021 0.000 0.260 26 G HA3 -0.319 3.654 3.960 0.021 0.000 0.260 26 G C 0.409 175.420 174.900 0.184 0.000 0.977 26 G CA 0.011 45.209 45.100 0.162 0.000 0.641 26 G HN 0.426 nan 8.290 nan 0.000 0.533 27 C N 1.860 121.266 119.300 0.175 0.000 2.585 27 C HA 0.773 5.246 4.460 0.021 0.000 0.406 27 C C 0.989 176.062 174.990 0.138 0.000 1.312 27 C CA -0.505 58.604 59.018 0.153 0.000 1.924 27 C CB -0.462 27.344 27.740 0.110 0.000 2.578 27 C HN 0.514 nan 8.230 nan 0.000 0.580 28 R N 3.554 124.151 120.500 0.163 0.000 2.803 28 R HA 0.635 4.988 4.340 0.021 0.000 0.276 28 R C 0.696 177.063 176.300 0.111 0.000 0.978 28 R CA -0.004 56.165 56.100 0.114 0.000 0.939 28 R CB 1.441 31.787 30.300 0.076 0.000 1.179 28 R HN 1.118 nan 8.270 nan 0.000 0.472 29 G N -0.093 108.767 108.800 0.099 0.000 2.131 29 G HA2 -0.089 3.884 3.960 0.021 0.000 0.223 29 G HA3 -0.089 3.884 3.960 0.021 0.000 0.223 29 G C -0.374 174.619 174.900 0.155 0.000 0.990 29 G CA -0.063 45.109 45.100 0.120 0.000 0.671 29 G HN 0.874 nan 8.290 nan 0.000 0.521 30 A N -0.246 122.653 122.820 0.133 0.000 2.488 30 A HA 0.837 5.170 4.320 0.021 0.000 0.295 30 A C -0.392 177.260 177.584 0.114 0.000 1.045 30 A CA 0.369 52.503 52.037 0.163 0.000 0.703 30 A CB 1.323 20.427 19.000 0.174 0.000 1.271 30 A HN 1.319 nan 8.150 nan 0.000 0.400 31 Q N 0.455 120.318 119.800 0.105 0.000 2.668 31 Q HA 0.862 5.215 4.340 0.021 0.000 0.298 31 Q C -1.464 174.586 176.000 0.084 0.000 1.071 31 Q CA -1.123 54.725 55.803 0.075 0.000 0.789 31 Q CB 1.951 30.718 28.738 0.048 0.000 1.497 31 Q HN 0.499 nan 8.270 nan 0.000 0.460 32 V N 0.774 120.735 119.914 0.078 0.000 2.409 32 V HA 0.420 4.553 4.120 0.021 0.000 0.291 32 V C -0.932 175.181 176.094 0.031 0.000 1.020 32 V CA -0.592 61.765 62.300 0.094 0.000 0.848 32 V CB 1.235 33.168 31.823 0.184 0.000 0.990 32 V HN 0.775 nan 8.190 nan 0.000 0.430 33 E N 2.564 122.762 120.200 -0.004 0.000 2.179 33 E HA 0.433 4.796 4.350 0.021 0.000 0.275 33 E C -0.554 175.953 176.600 -0.155 0.000 0.945 33 E CA -0.498 55.848 56.400 -0.089 0.000 0.792 33 E CB 1.709 31.341 29.700 -0.113 0.000 1.125 33 E HN 0.752 nan 8.360 nan 0.000 0.397 34 E N 3.747 123.765 120.200 -0.303 0.000 2.229 34 E HA 0.195 4.557 4.350 0.021 0.000 0.283 34 E C -0.558 175.644 176.600 -0.664 0.000 1.030 34 E CA -0.603 55.488 56.400 -0.515 0.000 0.836 34 E CB 0.560 29.779 29.700 -0.801 0.000 1.068 34 E HN 0.369 nan 8.360 nan 0.000 0.401 35 I N 5.005 125.281 120.570 -0.489 0.000 2.385 35 I HA 0.088 4.271 4.170 0.021 0.000 0.294 35 I C 0.195 176.124 176.117 -0.314 0.000 0.988 35 I CA -0.236 60.851 61.300 -0.354 0.000 1.265 35 I CB 0.755 38.673 38.000 -0.137 0.000 1.388 35 I HN 0.827 nan 8.210 nan 0.000 0.480 36 W N 3.147 124.456 121.300 0.014 0.000 2.324 36 W HA 0.208 4.882 4.660 0.024 0.000 0.316 36 W C 0.443 176.998 176.519 0.059 0.000 0.927 36 W CA -0.124 57.256 57.345 0.058 0.000 1.438 36 W CB 0.566 30.045 29.460 0.031 0.000 1.085 36 W HN 0.463 nan 8.180 nan 0.000 0.532 37 S N 0.838 116.666 115.700 0.214 0.000 2.619 37 S HA 0.420 4.902 4.470 0.021 0.000 0.280 37 S C 0.213 174.962 174.600 0.247 0.000 1.150 37 S CA -0.456 57.852 58.200 0.180 0.000 0.978 37 S CB 0.896 64.170 63.200 0.124 0.000 1.041 37 S HN 0.047 nan 8.310 nan 0.000 0.485 38 L N 2.141 123.501 121.223 0.227 0.000 2.554 38 L HA 0.271 4.623 4.340 0.021 0.000 0.226 38 L C 0.847 177.823 176.870 0.177 0.000 1.137 38 L CA 0.168 55.147 54.840 0.233 0.000 0.863 38 L CB -0.167 41.925 42.059 0.055 0.000 0.985 38 L HN 0.624 nan 8.230 nan 0.000 0.451 39 E N 1.312 121.613 120.200 0.168 0.000 2.498 39 E HA -0.060 4.302 4.350 0.021 0.000 0.252 39 E C -1.616 175.086 176.600 0.170 0.000 1.025 39 E CA -1.338 55.129 56.400 0.112 0.000 0.938 39 E CB 0.836 30.588 29.700 0.086 0.000 0.947 39 E HN -0.039 nan 8.360 nan 0.000 0.478 40 P HA -0.209 nan 4.420 nan 0.000 0.218 40 P C 0.406 177.761 177.300 0.092 0.000 1.146 40 P CA 1.166 64.280 63.100 0.023 0.000 0.820 40 P CB 0.277 31.944 31.700 -0.054 0.000 0.778 41 E N -0.706 119.538 120.200 0.074 0.000 2.072 41 E HA -0.184 4.178 4.350 0.021 0.000 0.191 41 E C 1.795 178.436 176.600 0.067 0.000 0.985 41 E CA 1.085 57.517 56.400 0.054 0.000 0.801 41 E CB -1.551 28.169 29.700 0.034 0.000 0.750 41 E HN 0.314 nan 8.360 nan 0.000 0.452 42 N N 0.074 118.826 118.700 0.087 0.000 2.348 42 N HA -0.144 4.609 4.740 0.021 0.000 0.185 42 N C 1.214 176.679 175.510 -0.074 0.000 1.019 42 N CA 0.799 53.856 53.050 0.012 0.000 0.880 42 N CB -0.160 38.331 38.487 0.007 0.000 0.965 42 N HN 0.020 nan 8.380 nan 0.000 0.437 43 F N 0.435 120.346 119.950 -0.064 0.000 2.446 43 F HA 0.225 4.765 4.527 0.021 0.000 0.292 43 F C 2.171 177.917 175.800 -0.089 0.000 1.096 43 F CA 0.212 58.155 58.000 -0.095 0.000 1.438 43 F CB -0.022 38.889 39.000 -0.149 0.000 1.107 43 F HN -0.015 nan 8.300 nan 0.000 0.546 44 E N 0.555 120.818 120.200 0.105 0.000 2.187 44 E HA -0.226 4.137 4.350 0.021 0.000 0.199 44 E C 2.017 178.625 176.600 0.014 0.000 1.004 44 E CA 0.971 57.395 56.400 0.040 0.000 0.813 44 E CB -0.255 29.460 29.700 0.026 0.000 0.736 44 E HN 0.218 nan 8.360 nan 0.000 0.468 45 K N 0.303 120.702 120.400 -0.003 0.000 2.217 45 K HA -0.046 4.287 4.320 0.021 0.000 0.202 45 K C 2.030 178.608 176.600 -0.036 0.000 1.051 45 K CA 0.395 56.669 56.287 -0.021 0.000 0.952 45 K CB -0.053 32.428 32.500 -0.030 0.000 0.736 45 K HN 0.099 nan 8.250 nan 0.000 0.453 46 L N 0.979 122.168 121.223 -0.056 0.000 2.307 46 L HA -0.005 4.347 4.340 0.021 0.000 0.211 46 L C 0.736 177.570 176.870 -0.060 0.000 1.099 46 L CA 0.560 55.356 54.840 -0.072 0.000 0.816 46 L CB -0.706 41.281 42.059 -0.121 0.000 0.952 46 L HN 0.053 nan 8.230 nan 0.000 0.455 47 K N 2.046 122.425 120.400 -0.035 0.000 2.561 47 K HA 0.055 4.387 4.320 0.021 0.000 0.280 47 K C -2.217 174.352 176.600 -0.052 0.000 0.975 47 K CA -0.872 55.388 56.287 -0.046 0.000 1.024 47 K CB -0.556 31.938 32.500 -0.011 0.000 0.883 47 K HN -0.026 nan 8.250 nan 0.000 0.496 48 P HA 0.041 nan 4.420 nan 0.000 0.276 48 P C -0.788 176.276 177.300 -0.394 0.000 1.235 48 P CA -0.506 62.475 63.100 -0.198 0.000 0.772 48 P CB 1.092 32.620 31.700 -0.287 0.000 0.871 49 V N 5.316 125.121 119.914 -0.182 0.000 2.383 49 V HA 0.095 4.228 4.120 0.021 0.000 0.275 49 V C 1.460 177.620 176.094 0.111 0.000 1.036 49 V CA -0.289 61.961 62.300 -0.082 0.000 0.889 49 V CB 0.449 32.310 31.823 0.064 0.000 0.985 49 V HN 0.611 nan 8.190 nan 0.000 0.459 50 H N 3.228 122.459 119.070 0.267 0.000 2.544 50 H HA 0.392 4.960 4.556 0.020 0.000 0.269 50 H C 0.989 176.447 175.328 0.217 0.000 0.970 50 H CA 0.890 57.057 56.048 0.199 0.000 1.219 50 H CB 1.002 30.816 29.762 0.086 0.000 1.421 50 H HN 0.784 nan 8.280 nan 0.000 0.555 51 G N -0.313 108.785 108.800 0.497 0.000 2.325 51 G HA2 0.378 4.350 3.960 0.021 0.000 0.297 51 G HA3 0.378 4.350 3.960 0.021 0.000 0.297 51 G C -1.855 173.365 174.900 0.535 0.000 1.448 51 G CA -0.928 44.452 45.100 0.466 0.000 0.838 51 G HN 0.059 nan 8.290 nan 0.000 0.579 52 L N 0.575 122.142 121.223 0.574 0.000 2.346 52 L HA 0.631 4.984 4.340 0.021 0.000 0.274 52 L C -0.443 176.711 176.870 0.474 0.000 1.007 52 L CA -1.146 53.982 54.840 0.481 0.000 0.818 52 L CB 1.991 44.319 42.059 0.448 0.000 1.284 52 L HN 0.309 nan 8.230 nan 0.000 0.424 53 I N 2.691 123.509 120.570 0.413 0.000 2.378 53 I HA 0.323 4.506 4.170 0.021 0.000 0.291 53 I C -0.807 175.614 176.117 0.506 0.000 0.992 53 I CA -0.273 61.275 61.300 0.414 0.000 1.154 53 I CB 1.534 39.742 38.000 0.346 0.000 1.315 53 I HN 0.355 nan 8.210 nan 0.000 0.448 54 F N 7.870 128.020 119.950 0.333 0.000 2.449 54 F HA 0.581 5.120 4.527 0.021 0.000 0.342 54 F C -1.122 174.834 175.800 0.261 0.000 1.127 54 F CA -1.006 57.204 58.000 0.351 0.000 0.975 54 F CB 1.173 40.466 39.000 0.488 0.000 1.146 54 F HN 0.125 nan 8.300 nan 0.000 0.444 55 L N 8.056 129.126 121.223 -0.256 0.000 2.295 55 L HA 0.628 4.980 4.340 0.021 0.000 0.285 55 L C -0.710 176.098 176.870 -0.104 0.000 1.035 55 L CA -0.723 53.882 54.840 -0.391 0.000 0.806 55 L CB 1.037 42.854 42.059 -0.403 0.000 1.214 55 L HN 0.543 nan 8.230 nan 0.000 0.426 56 F N -0.297 119.457 119.950 -0.326 0.000 2.719 56 F HA 0.594 5.133 4.527 0.020 0.000 0.309 56 F C -0.577 174.713 175.800 -0.851 0.000 1.138 56 F CA -1.533 56.137 58.000 -0.551 0.000 0.943 56 F CB 1.190 39.947 39.000 -0.405 0.000 1.304 56 F HN 0.171 nan 8.300 nan 0.000 0.445 57 K N 2.346 122.180 120.400 -0.944 0.000 2.419 57 K HA 0.100 4.433 4.320 0.021 0.000 0.282 57 K C -0.892 175.534 176.600 -0.290 0.000 1.056 57 K CA 0.080 55.946 56.287 -0.702 0.000 1.035 57 K CB 0.061 32.299 32.500 -0.436 0.000 0.921 57 K HN 0.657 nan 8.250 nan 0.000 0.472 58 W N 4.372 125.377 121.300 -0.493 0.000 2.409 58 W HA -0.052 4.621 4.660 0.021 0.000 0.338 58 W C -0.437 176.047 176.519 -0.059 0.000 1.273 58 W CA 0.261 57.425 57.345 -0.302 0.000 1.299 58 W CB 0.472 29.725 29.460 -0.346 0.000 1.192 58 W HN 0.434 nan 8.180 nan 0.000 0.565 59 Q N 8.686 128.377 119.800 -0.183 0.000 2.560 59 Q HA 0.233 4.585 4.340 0.021 0.000 0.238 59 Q C -2.097 173.482 176.000 -0.702 0.000 1.079 59 Q CA -1.913 53.700 55.803 -0.316 0.000 0.866 59 Q CB 0.648 29.388 28.738 0.003 0.000 1.153 59 Q HN 0.328 nan 8.270 nan 0.000 0.530 60 P HA 0.033 nan 4.420 nan 0.000 0.268 60 P C 0.787 177.818 177.300 -0.448 0.000 1.204 60 P CA 0.908 63.314 63.100 -1.157 0.000 0.768 60 P CB 1.062 32.064 31.700 -1.165 0.000 0.842 61 G N 1.838 110.497 108.800 -0.235 0.000 2.284 61 G HA2 -0.260 3.712 3.960 0.021 0.000 0.230 61 G HA3 -0.260 3.712 3.960 0.021 0.000 0.230 61 G C 0.242 175.124 174.900 -0.030 0.000 1.021 61 G CA 0.212 45.254 45.100 -0.096 0.000 0.619 61 G HN 0.716 nan 8.290 nan 0.000 0.510 62 E N 1.975 122.161 120.200 -0.022 0.000 2.529 62 E HA 0.312 4.675 4.350 0.021 0.000 0.259 62 E C 0.669 177.313 176.600 0.074 0.000 0.966 62 E CA 0.377 56.806 56.400 0.048 0.000 0.937 62 E CB 0.229 29.996 29.700 0.112 0.000 0.923 62 E HN 0.559 nan 8.360 nan 0.000 0.468 63 E N 5.581 125.815 120.200 0.056 0.000 2.373 63 E HA 0.204 4.567 4.350 0.021 0.000 0.267 63 E C -2.191 174.451 176.600 0.069 0.000 1.032 63 E CA -1.811 54.622 56.400 0.054 0.000 0.889 63 E CB -0.129 29.590 29.700 0.031 0.000 0.984 63 E HN 0.244 nan 8.360 nan 0.000 0.425 64 P HA 0.034 nan 4.420 nan 0.000 0.269 64 P C -0.361 176.969 177.300 0.050 0.000 1.215 64 P CA -0.316 62.831 63.100 0.077 0.000 0.780 64 P CB 1.084 32.825 31.700 0.068 0.000 0.898 65 A N 1.312 124.163 122.820 0.051 0.000 2.278 65 A HA 0.453 4.786 4.320 0.021 0.000 0.212 65 A C 0.989 178.586 177.584 0.022 0.000 1.213 65 A CA 0.929 52.982 52.037 0.027 0.000 0.840 65 A CB -0.718 18.299 19.000 0.028 0.000 0.866 65 A HN 0.760 nan 8.150 nan 0.000 0.489 66 G N -1.853 106.963 108.800 0.028 0.000 2.634 66 G HA2 0.435 4.408 3.960 0.021 0.000 0.309 66 G HA3 0.435 4.408 3.960 0.021 0.000 0.309 66 G C -1.008 173.903 174.900 0.018 0.000 1.299 66 G CA -0.254 44.857 45.100 0.018 0.000 0.798 66 G HN 0.116 nan 8.290 nan 0.000 0.490 67 S N -0.079 115.629 115.700 0.014 0.000 2.455 67 S HA 0.324 4.807 4.470 0.021 0.000 0.278 67 S C 0.346 174.954 174.600 0.012 0.000 1.216 67 S CA -0.344 57.863 58.200 0.012 0.000 1.055 67 S CB 1.313 64.519 63.200 0.011 0.000 0.939 67 S HN 0.571 nan 8.310 nan 0.000 0.494 68 V N 5.291 125.206 119.914 0.002 0.000 2.364 68 V HA 0.007 4.140 4.120 0.021 0.000 0.252 68 V C 0.651 176.722 176.094 -0.040 0.000 1.075 68 V CA -0.409 61.876 62.300 -0.024 0.000 1.033 68 V CB -0.051 31.762 31.823 -0.017 0.000 1.116 68 V HN 0.796 nan 8.190 nan 0.000 0.488 69 V N 3.736 123.620 119.914 -0.051 0.000 2.427 69 V HA -0.025 4.107 4.120 0.021 0.000 0.240 69 V C 1.170 177.211 176.094 -0.088 0.000 1.128 69 V CA 0.447 62.715 62.300 -0.053 0.000 1.262 69 V CB -0.846 30.947 31.823 -0.050 0.000 1.277 69 V HN 0.962 nan 8.190 nan 0.000 0.482 70 Q N 3.299 123.067 119.800 -0.053 0.000 1.806 70 Q HA -0.141 4.212 4.340 0.021 0.000 0.277 70 Q C 0.631 176.606 176.000 -0.043 0.000 0.993 70 Q CA 2.040 57.817 55.803 -0.044 0.000 0.888 70 Q CB 0.103 28.829 28.738 -0.019 0.000 0.941 70 Q HN 1.024 nan 8.270 nan 0.000 0.420 71 D N -0.191 120.193 120.400 -0.027 0.000 2.441 71 D HA 0.282 4.935 4.640 0.021 0.000 0.231 71 D C -0.693 175.593 176.300 -0.023 0.000 1.073 71 D CA -0.238 53.748 54.000 -0.024 0.000 0.850 71 D CB 1.980 42.772 40.800 -0.014 0.000 1.062 71 D HN 0.187 nan 8.370 nan 0.000 0.524 72 S N 1.802 117.483 115.700 -0.031 0.000 5.078 72 S HA 0.092 4.575 4.470 0.021 0.000 0.180 72 S C 0.385 174.965 174.600 -0.034 0.000 1.330 72 S CA -0.799 57.386 58.200 -0.025 0.000 0.972 72 S CB 0.295 63.483 63.200 -0.019 0.000 2.034 72 S HN 0.605 nan 8.310 nan 0.000 0.615 73 R N 2.572 123.046 120.500 -0.042 0.000 3.298 73 R HA 0.337 4.690 4.340 0.021 0.000 0.249 73 R C 0.409 176.652 176.300 -0.094 0.000 1.563 73 R CA 0.034 56.101 56.100 -0.055 0.000 1.378 73 R CB -0.995 29.279 30.300 -0.043 0.000 1.250 73 R HN 0.386 nan 8.270 nan 0.000 0.580 74 L N 1.081 122.255 121.223 -0.081 0.000 2.465 74 L HA -0.116 4.237 4.340 0.021 0.000 0.224 74 L C 1.418 178.248 176.870 -0.067 0.000 1.145 74 L CA 1.036 55.824 54.840 -0.087 0.000 0.834 74 L CB -0.253 41.773 42.059 -0.056 0.000 0.944 74 L HN 0.433 nan 8.230 nan 0.000 0.451 75 D N -1.817 118.549 120.400 -0.056 0.000 2.354 75 D HA -0.101 4.552 4.640 0.021 0.000 0.209 75 D C 1.729 178.001 176.300 -0.046 0.000 1.015 75 D CA 1.282 55.254 54.000 -0.047 0.000 0.867 75 D CB -0.010 40.769 40.800 -0.036 0.000 0.933 75 D HN 0.316 nan 8.370 nan 0.000 0.520 76 T N -1.589 112.933 114.554 -0.054 0.000 3.014 76 T HA 0.170 4.532 4.350 0.021 0.000 0.250 76 T C 0.930 175.602 174.700 -0.046 0.000 1.060 76 T CA -0.259 61.815 62.100 -0.043 0.000 1.040 76 T CB 0.180 69.024 68.868 -0.039 0.000 0.971 76 T HN -0.088 nan 8.240 nan 0.000 0.497 77 I N 2.480 122.999 120.570 -0.085 0.000 2.336 77 I HA 0.398 4.581 4.170 0.021 0.000 0.292 77 I C -0.494 175.628 176.117 0.007 0.000 0.991 77 I CA -2.273 58.973 61.300 -0.091 0.000 1.227 77 I CB 0.441 38.275 38.000 -0.276 0.000 1.366 77 I HN 0.190 nan 8.210 nan 0.000 0.466 78 F N 8.526 128.456 119.950 -0.033 0.000 2.466 78 F HA 0.357 4.891 4.527 0.012 0.000 0.363 78 F C -0.973 174.880 175.800 0.089 0.000 1.109 78 F CA -0.326 57.676 58.000 0.005 0.000 1.161 78 F CB 0.178 39.169 39.000 -0.015 0.000 1.117 78 F HN 0.303 nan 8.300 nan 0.000 0.539 79 F N 6.138 125.738 119.950 -0.584 0.000 2.557 79 F HA 0.747 5.285 4.527 0.019 0.000 0.316 79 F C -1.395 174.113 175.800 -0.487 0.000 1.141 79 F CA -0.956 56.829 58.000 -0.359 0.000 0.922 79 F CB 1.167 40.042 39.000 -0.208 0.000 1.194 79 F HN 0.583 nan 8.300 nan 0.000 0.443 80 A N 6.218 128.420 122.820 -1.031 0.000 2.355 80 A HA 0.599 4.932 4.320 0.021 0.000 0.317 80 A C -0.900 176.197 177.584 -0.812 0.000 1.094 80 A CA -0.898 50.691 52.037 -0.745 0.000 0.764 80 A CB 1.087 19.883 19.000 -0.339 0.000 1.230 80 A HN 0.740 nan 8.150 nan 0.000 0.448 81 K N 1.341 121.418 120.400 -0.539 0.000 2.295 81 K HA 0.163 4.496 4.320 0.021 0.000 0.270 81 K C 0.007 176.449 176.600 -0.263 0.000 1.011 81 K CA -0.105 55.958 56.287 -0.374 0.000 0.953 81 K CB 0.797 33.183 32.500 -0.189 0.000 0.956 81 K HN 0.822 nan 8.250 nan 0.000 0.477 82 Q N 1.455 121.127 119.800 -0.213 0.000 2.288 82 Q HA 0.118 4.471 4.340 0.021 0.000 0.254 82 Q C 0.075 175.962 176.000 -0.187 0.000 0.932 82 Q CA -0.316 55.368 55.803 -0.197 0.000 0.902 82 Q CB 1.130 29.770 28.738 -0.163 0.000 1.203 82 Q HN 0.439 nan 8.270 nan 0.000 0.415 83 V N 2.901 122.691 119.914 -0.207 0.000 3.278 83 V HA 0.151 4.284 4.120 0.021 0.000 0.215 83 V C 0.091 176.064 176.094 -0.201 0.000 1.287 83 V CA -0.135 62.059 62.300 -0.177 0.000 1.302 83 V CB 0.456 32.189 31.823 -0.150 0.000 1.228 83 V HN 0.637 nan 8.190 nan 0.000 0.523 84 I N 2.662 123.061 120.570 -0.285 0.000 2.371 84 I HA 0.267 4.450 4.170 0.021 0.000 0.290 84 I C 1.198 177.130 176.117 -0.308 0.000 1.028 84 I CA 0.036 61.149 61.300 -0.311 0.000 1.345 84 I CB 0.610 38.314 38.000 -0.494 0.000 1.407 84 I HN 0.266 nan 8.210 nan 0.000 0.501 85 N N 4.756 123.341 118.700 -0.191 0.000 2.069 85 N HA -0.177 4.576 4.740 0.021 0.000 0.191 85 N C 1.027 176.457 175.510 -0.135 0.000 1.031 85 N CA 1.449 54.418 53.050 -0.136 0.000 0.852 85 N CB 0.013 38.463 38.487 -0.062 0.000 1.018 85 N HN 0.524 nan 8.380 nan 0.000 0.423 86 N N 0.812 119.439 118.700 -0.121 0.000 2.573 86 N HA -0.008 4.745 4.740 0.021 0.000 0.187 86 N C 1.150 176.526 175.510 -0.224 0.000 1.107 86 N CA 0.346 53.366 53.050 -0.050 0.000 0.918 86 N CB -0.094 38.452 38.487 0.098 0.000 0.966 86 N HN 0.249 nan 8.380 nan 0.000 0.448 87 A N 0.020 122.493 122.820 -0.578 0.000 2.178 87 A HA 0.377 4.710 4.320 0.021 0.000 0.211 87 A C 2.202 179.453 177.584 -0.554 0.000 1.157 87 A CA 0.741 52.204 52.037 -0.957 0.000 0.780 87 A CB -0.235 17.745 19.000 -1.699 0.000 0.828 87 A HN 0.197 nan 8.150 nan 0.000 0.476 88 A N 0.661 123.242 122.820 -0.399 0.000 1.903 88 A HA -0.037 4.296 4.320 0.021 0.000 0.219 88 A C 2.494 179.699 177.584 -0.631 0.000 1.191 88 A CA 2.448 54.268 52.037 -0.361 0.000 0.638 88 A CB -1.123 17.791 19.000 -0.144 0.000 0.823 88 A HN 1.097 nan 8.150 nan 0.000 0.451 89 A N -1.312 120.951 122.820 -0.929 0.000 1.865 89 A HA -0.131 4.201 4.320 0.021 0.000 0.217 89 A C 2.332 179.538 177.584 -0.630 0.000 1.191 89 A CA 2.508 53.776 52.037 -1.282 0.000 0.623 89 A CB -1.492 16.977 19.000 -0.886 0.000 0.826 89 A HN 0.467 nan 8.150 nan 0.000 0.444 90 T N -0.503 113.895 114.554 -0.260 0.000 2.759 90 T HA -0.202 4.161 4.350 0.021 0.000 0.269 90 T C 2.067 176.685 174.700 -0.137 0.000 1.042 90 T CA 1.702 63.779 62.100 -0.037 0.000 1.140 90 T CB -0.232 68.817 68.868 0.302 0.000 0.864 90 T HN 0.609 nan 8.240 nan 0.000 0.455 91 Q N 0.127 119.795 119.800 -0.221 0.000 2.079 91 Q HA -0.036 4.317 4.340 0.021 0.000 0.200 91 Q C 2.550 178.488 176.000 -0.105 0.000 0.974 91 Q CA 1.264 56.966 55.803 -0.168 0.000 0.840 91 Q CB -0.218 28.396 28.738 -0.207 0.000 0.898 91 Q HN 0.570 nan 8.270 nan 0.000 0.430 92 A N 0.504 123.244 122.820 -0.134 0.000 1.898 92 A HA -0.160 4.173 4.320 0.021 0.000 0.216 92 A C 1.940 179.511 177.584 -0.023 0.000 1.181 92 A CA 1.113 53.137 52.037 -0.023 0.000 0.620 92 A CB -0.588 18.456 19.000 0.073 0.000 0.819 92 A HN 0.408 nan 8.150 nan 0.000 0.442 93 I N -0.580 119.929 120.570 -0.102 0.000 2.142 93 I HA -0.235 3.948 4.170 0.021 0.000 0.240 93 I C 2.407 178.477 176.117 -0.079 0.000 1.078 93 I CA 1.289 62.545 61.300 -0.074 0.000 1.343 93 I CB -0.438 37.497 38.000 -0.108 0.000 1.046 93 I HN 0.153 nan 8.210 nan 0.000 0.405 94 V N 0.446 120.277 119.914 -0.138 0.000 2.278 94 V HA -0.352 3.780 4.120 0.021 0.000 0.251 94 V C 2.535 178.491 176.094 -0.229 0.000 1.062 94 V CA 2.460 64.617 62.300 -0.239 0.000 1.038 94 V CB -0.710 30.932 31.823 -0.302 0.000 0.646 94 V HN 0.424 nan 8.190 nan 0.000 0.447 95 S N -0.596 115.056 115.700 -0.079 0.000 2.400 95 S HA -0.167 4.316 4.470 0.021 0.000 0.232 95 S C 1.902 176.518 174.600 0.027 0.000 1.025 95 S CA 1.473 59.709 58.200 0.061 0.000 0.993 95 S CB -0.210 63.113 63.200 0.206 0.000 0.808 95 S HN 0.406 nan 8.310 nan 0.000 0.478 96 V N 1.883 121.805 119.914 0.013 0.000 2.323 96 V HA -0.073 4.060 4.120 0.021 0.000 0.244 96 V C 2.103 178.186 176.094 -0.018 0.000 1.041 96 V CA 1.342 63.661 62.300 0.032 0.000 1.025 96 V CB -0.621 31.251 31.823 0.082 0.000 0.656 96 V HN 0.431 nan 8.190 nan 0.000 0.451 97 L N -0.539 120.644 121.223 -0.066 0.000 2.093 97 L HA -0.125 4.228 4.340 0.021 0.000 0.208 97 L C 2.191 178.972 176.870 -0.148 0.000 1.085 97 L CA 1.316 56.096 54.840 -0.099 0.000 0.755 97 L CB -0.509 41.478 42.059 -0.120 0.000 0.904 97 L HN 0.287 nan 8.230 nan 0.000 0.435 98 L N -0.266 120.817 121.223 -0.233 0.000 2.552 98 L HA -0.028 4.324 4.340 0.021 0.000 0.227 98 L C 1.351 178.148 176.870 -0.120 0.000 1.146 98 L CA 0.499 55.176 54.840 -0.272 0.000 0.858 98 L CB -0.430 41.247 42.059 -0.636 0.000 0.969 98 L HN 0.393 nan 8.230 nan 0.000 0.451 99 N N -1.059 117.606 118.700 -0.059 0.000 2.205 99 N HA 0.037 4.790 4.740 0.021 0.000 0.201 99 N C 0.230 175.727 175.510 -0.021 0.000 1.128 99 N CA 0.001 53.048 53.050 -0.004 0.000 0.867 99 N CB 0.775 39.284 38.487 0.037 0.000 0.996 99 N HN 0.177 nan 8.380 nan 0.000 0.503 100 C N 1.693 120.968 119.300 -0.041 0.000 2.536 100 C HA 0.385 4.858 4.460 0.021 0.000 0.396 100 C C 1.558 176.528 174.990 -0.034 0.000 1.279 100 C CA 0.172 59.168 59.018 -0.037 0.000 2.148 100 C CB -0.128 27.571 27.740 -0.069 0.000 2.584 100 C HN 0.495 nan 8.230 nan 0.000 0.579 101 T N 0.376 114.929 114.554 -0.002 0.000 3.399 101 T HA 0.182 4.544 4.350 0.021 0.000 0.305 101 T C -0.244 174.468 174.700 0.020 0.000 0.983 101 T CA -0.110 61.988 62.100 -0.003 0.000 0.967 101 T CB -0.790 68.076 68.868 -0.002 0.000 1.186 101 T HN 0.838 nan 8.240 nan 0.000 0.504 102 H N 1.831 120.865 119.070 -0.059 0.000 2.690 102 H HA 0.367 4.933 4.556 0.017 0.000 0.314 102 H C 1.341 176.647 175.328 -0.038 0.000 1.069 102 H CA -0.067 55.966 56.048 -0.026 0.000 1.436 102 H CB 1.189 30.939 29.762 -0.020 0.000 1.462 102 H HN -0.117 nan 8.280 nan 0.000 0.511 103 Q N 2.446 122.019 119.800 -0.378 0.000 2.443 103 Q HA -0.108 4.245 4.340 0.021 0.000 0.213 103 Q C 0.512 176.484 176.000 -0.046 0.000 0.982 103 Q CA 1.158 56.846 55.803 -0.192 0.000 0.894 103 Q CB 0.146 28.762 28.738 -0.204 0.000 0.947 103 Q HN 0.701 nan 8.270 nan 0.000 0.480 104 D N -1.090 119.387 120.400 0.129 0.000 2.328 104 D HA 0.050 4.703 4.640 0.021 0.000 0.221 104 D C -0.559 175.842 176.300 0.168 0.000 1.072 104 D CA 0.163 54.310 54.000 0.246 0.000 0.850 104 D CB 0.700 41.757 40.800 0.429 0.000 0.922 104 D HN -0.041 nan 8.370 nan 0.000 0.516 105 V N 1.507 121.471 119.914 0.084 0.000 2.409 105 V HA 0.111 4.244 4.120 0.021 0.000 0.291 105 V C -0.191 175.934 176.094 0.051 0.000 1.020 105 V CA -0.866 61.444 62.300 0.017 0.000 0.848 105 V CB 2.166 33.902 31.823 -0.144 0.000 0.990 105 V HN 0.165 nan 8.190 nan 0.000 0.430 106 H N 5.441 124.509 119.070 -0.003 0.000 2.623 106 H HA 0.243 4.813 4.556 0.023 0.000 0.299 106 H C 0.532 175.859 175.328 -0.002 0.000 1.052 106 H CA -0.631 55.417 56.048 -0.000 0.000 1.231 106 H CB 1.850 31.620 29.762 0.013 0.000 1.389 106 H HN 0.610 nan 8.280 nan 0.000 0.469 107 L N 4.976 126.035 121.223 -0.273 0.000 2.127 107 L HA 0.022 4.375 4.340 0.021 0.000 0.211 107 L C 0.901 177.690 176.870 -0.134 0.000 1.089 107 L CA 1.974 56.703 54.840 -0.185 0.000 0.757 107 L CB -0.581 41.361 42.059 -0.196 0.000 0.899 107 L HN 1.075 nan 8.230 nan 0.000 0.434 108 G N -1.227 107.403 108.800 -0.283 0.000 2.699 108 G HA2 -0.237 3.735 3.960 0.021 0.000 0.686 108 G HA3 -0.237 3.735 3.960 0.021 0.000 0.686 108 G C 0.349 175.249 174.900 0.001 0.000 1.301 108 G CA 0.053 45.170 45.100 0.028 0.000 0.816 108 G HN 0.290 nan 8.290 nan 0.000 0.595 109 E N -0.704 119.546 120.200 0.084 0.000 2.072 109 E HA -0.115 4.248 4.350 0.021 0.000 0.191 109 E C 2.542 179.172 176.600 0.049 0.000 0.985 109 E CA 1.840 58.276 56.400 0.060 0.000 0.801 109 E CB -0.115 29.631 29.700 0.076 0.000 0.750 109 E HN 0.586 nan 8.360 nan 0.000 0.452 110 T N 1.340 115.936 114.554 0.069 0.000 2.674 110 T HA -0.116 4.247 4.350 0.021 0.000 0.265 110 T C 1.875 176.589 174.700 0.023 0.000 1.039 110 T CA 1.126 63.267 62.100 0.068 0.000 1.150 110 T CB -0.115 68.842 68.868 0.148 0.000 0.864 110 T HN 0.150 nan 8.240 nan 0.000 0.427 111 L N 0.607 121.804 121.223 -0.044 0.000 2.179 111 L HA -0.002 4.351 4.340 0.021 0.000 0.208 111 L C 2.817 179.673 176.870 -0.023 0.000 1.096 111 L CA 0.651 55.430 54.840 -0.101 0.000 0.779 111 L CB -0.473 41.442 42.059 -0.240 0.000 0.922 111 L HN 0.216 nan 8.230 nan 0.000 0.443 112 S N -0.109 115.571 115.700 -0.033 0.000 2.368 112 S HA -0.191 4.291 4.470 0.021 0.000 0.225 112 S C 1.836 176.462 174.600 0.045 0.000 1.030 112 S CA 1.299 59.483 58.200 -0.027 0.000 0.999 112 S CB -0.148 63.024 63.200 -0.047 0.000 0.844 112 S HN 0.444 nan 8.310 nan 0.000 0.459 113 E N 0.023 120.275 120.200 0.085 0.000 2.072 113 E HA -0.112 4.251 4.350 0.021 0.000 0.191 113 E C 1.798 178.522 176.600 0.208 0.000 0.985 113 E CA 0.941 57.438 56.400 0.162 0.000 0.801 113 E CB -0.199 29.525 29.700 0.041 0.000 0.750 113 E HN 0.500 nan 8.360 nan 0.000 0.452 114 F N 2.199 122.145 119.950 -0.006 0.000 2.134 114 F HA -0.181 4.358 4.527 0.020 0.000 0.299 114 F C 2.242 178.057 175.800 0.024 0.000 1.097 114 F CA 1.575 59.571 58.000 -0.007 0.000 1.264 114 F CB -0.018 38.935 39.000 -0.078 0.000 1.001 114 F HN -0.212 nan 8.300 nan 0.000 0.479 115 K N 0.414 120.781 120.400 -0.055 0.000 2.032 115 K HA -0.220 4.112 4.320 0.021 0.000 0.209 115 K C 2.004 178.514 176.600 -0.150 0.000 1.048 115 K CA 2.059 58.268 56.287 -0.130 0.000 0.927 115 K CB -0.283 32.164 32.500 -0.088 0.000 0.712 115 K HN 0.391 nan 8.250 nan 0.000 0.441 116 E N -0.368 119.799 120.200 -0.056 0.000 2.058 116 E HA -0.197 4.166 4.350 0.021 0.000 0.194 116 E C 1.978 178.424 176.600 -0.257 0.000 0.997 116 E CA 1.519 57.853 56.400 -0.110 0.000 0.801 116 E CB -0.214 29.469 29.700 -0.028 0.000 0.746 116 E HN 0.303 nan 8.360 nan 0.000 0.450 117 F N 0.865 120.635 119.950 -0.300 0.000 2.325 117 F HA -0.082 4.458 4.527 0.021 0.000 0.299 117 F C 2.604 177.945 175.800 -0.766 0.000 1.090 117 F CA 1.192 58.977 58.000 -0.358 0.000 1.392 117 F CB -0.215 38.664 39.000 -0.202 0.000 1.053 117 F HN -0.030 nan 8.300 nan 0.000 0.521 118 S N -1.129 114.098 115.700 -0.789 0.000 2.575 118 S HA -0.014 4.468 4.470 0.021 0.000 0.215 118 S C 1.758 175.834 174.600 -0.874 0.000 0.966 118 S CA 0.121 57.522 58.200 -1.331 0.000 0.911 118 S CB -0.189 62.444 63.200 -0.944 0.000 0.780 118 S HN 0.253 nan 8.310 nan 0.000 0.514 119 Q N 3.741 123.218 119.800 -0.537 0.000 2.084 119 Q HA -0.239 4.113 4.340 0.021 0.000 0.215 119 Q C 1.720 177.584 176.000 -0.226 0.000 1.020 119 Q CA 2.844 58.472 55.803 -0.292 0.000 0.887 119 Q CB -0.965 27.630 28.738 -0.239 0.000 0.975 119 Q HN 0.748 nan 8.270 nan 0.000 0.413 120 S N -1.151 114.415 115.700 -0.224 0.000 2.582 120 S HA 0.302 4.785 4.470 0.021 0.000 0.234 120 S C -0.291 174.395 174.600 0.143 0.000 0.961 120 S CA -0.803 57.371 58.200 -0.044 0.000 0.953 120 S CB -0.048 63.144 63.200 -0.013 0.000 0.800 120 S HN 0.133 nan 8.310 nan 0.000 0.471 121 F N 3.919 123.818 119.950 -0.085 0.000 2.371 121 F HA 0.456 4.997 4.527 0.024 0.000 0.329 121 F C 0.926 176.669 175.800 -0.094 0.000 1.107 121 F CA -2.338 55.614 58.000 -0.081 0.000 1.137 121 F CB 0.265 39.212 39.000 -0.089 0.000 1.214 121 F HN 0.206 nan 8.300 nan 0.000 0.536 122 D N 0.550 121.023 120.400 0.121 0.000 2.414 122 D HA 0.349 5.001 4.640 0.021 0.000 0.259 122 D C 0.995 177.294 176.300 -0.001 0.000 1.269 122 D CA -0.118 53.904 54.000 0.036 0.000 1.028 122 D CB 0.032 40.842 40.800 0.016 0.000 1.093 122 D HN 0.458 nan 8.370 nan 0.000 0.545 123 A N -0.027 122.784 122.820 -0.015 0.000 1.865 123 A HA -0.031 4.302 4.320 0.021 0.000 0.217 123 A C 2.223 179.732 177.584 -0.124 0.000 1.191 123 A CA 2.900 54.884 52.037 -0.089 0.000 0.623 123 A CB -1.522 17.510 19.000 0.054 0.000 0.826 123 A HN 0.716 nan 8.150 nan 0.000 0.444 124 A N -1.549 121.232 122.820 -0.064 0.000 1.933 124 A HA -0.081 4.251 4.320 0.021 0.000 0.218 124 A C 2.162 179.713 177.584 -0.055 0.000 1.175 124 A CA 2.222 54.219 52.037 -0.067 0.000 0.628 124 A CB -0.447 18.527 19.000 -0.044 0.000 0.814 124 A HN 0.538 nan 8.150 nan 0.000 0.444 125 M N -0.097 119.480 119.600 -0.039 0.000 2.132 125 M HA -0.028 4.465 4.480 0.021 0.000 0.263 125 M C 1.789 178.154 176.300 0.108 0.000 1.065 125 M CA 1.712 56.987 55.300 -0.042 0.000 1.122 125 M CB -0.413 32.116 32.600 -0.119 0.000 1.365 125 M HN 0.348 nan 8.290 nan 0.000 0.411 126 K N -0.829 119.640 120.400 0.116 0.000 2.097 126 K HA -0.047 4.285 4.320 0.021 0.000 0.206 126 K C 1.951 178.629 176.600 0.130 0.000 1.049 126 K CA 1.271 57.633 56.287 0.125 0.000 0.933 126 K CB -0.702 31.684 32.500 -0.189 0.000 0.717 126 K HN 0.560 nan 8.250 nan 0.000 0.442 127 G N 1.084 109.877 108.800 -0.012 0.000 2.418 127 G HA2 -0.213 3.760 3.960 0.021 0.000 0.217 127 G HA3 -0.213 3.760 3.960 0.021 0.000 0.217 127 G C 1.343 176.253 174.900 0.017 0.000 1.158 127 G CA 0.575 45.651 45.100 -0.039 0.000 0.771 127 G HN 0.033 nan 8.290 nan 0.000 0.545 128 L N 1.262 122.504 121.223 0.032 0.000 2.109 128 L HA 0.193 4.546 4.340 0.021 0.000 0.207 128 L C 3.221 180.171 176.870 0.133 0.000 1.086 128 L CA 1.416 56.283 54.840 0.045 0.000 0.760 128 L CB -0.927 41.137 42.059 0.007 0.000 0.910 128 L HN 0.269 nan 8.230 nan 0.000 0.437 129 A N -0.539 122.416 122.820 0.224 0.000 1.865 129 A HA -0.224 4.109 4.320 0.021 0.000 0.217 129 A C 2.257 180.114 177.584 0.455 0.000 1.191 129 A CA 1.964 54.228 52.037 0.379 0.000 0.623 129 A CB -0.942 18.372 19.000 0.522 0.000 0.826 129 A HN 0.327 nan 8.150 nan 0.000 0.444 130 L N -0.065 121.435 121.223 0.462 0.000 2.083 130 L HA -0.067 4.286 4.340 0.021 0.000 0.209 130 L C 2.462 179.445 176.870 0.189 0.000 1.083 130 L CA 2.514 57.472 54.840 0.197 0.000 0.752 130 L CB -0.799 41.333 42.059 0.122 0.000 0.899 130 L HN 0.290 nan 8.230 nan 0.000 0.433 131 S N 0.100 115.877 115.700 0.129 0.000 2.383 131 S HA -0.066 4.417 4.470 0.021 0.000 0.227 131 S C 1.417 176.233 174.600 0.361 0.000 1.026 131 S CA 1.217 59.495 58.200 0.129 0.000 0.981 131 S CB -0.359 62.827 63.200 -0.024 0.000 0.818 131 S HN 0.560 nan 8.310 nan 0.000 0.472 132 N N 1.249 120.093 118.700 0.240 0.000 2.276 132 N HA 0.098 4.851 4.740 0.021 0.000 0.212 132 N C -0.263 175.351 175.510 0.173 0.000 1.127 132 N CA 0.070 53.236 53.050 0.193 0.000 0.834 132 N CB 0.513 39.080 38.487 0.134 0.000 1.014 132 N HN 0.125 nan 8.380 nan 0.000 0.491 133 S N 1.015 116.837 115.700 0.203 0.000 2.416 133 S HA 0.103 4.586 4.470 0.021 0.000 0.287 133 S C 0.890 175.502 174.600 0.020 0.000 1.139 133 S CA -0.621 57.652 58.200 0.122 0.000 1.058 133 S CB 0.651 63.887 63.200 0.060 0.000 0.967 133 S HN 0.072 nan 8.310 nan 0.000 0.495 134 D N 4.055 124.450 120.400 -0.008 0.000 2.117 134 D HA -0.117 4.536 4.640 0.021 0.000 0.197 134 D C 2.073 178.315 176.300 -0.097 0.000 0.987 134 D CA 1.125 55.080 54.000 -0.075 0.000 0.829 134 D CB -0.124 40.648 40.800 -0.047 0.000 0.961 134 D HN 0.494 nan 8.370 nan 0.000 0.460 135 V N 1.465 121.354 119.914 -0.043 0.000 2.261 135 V HA -0.216 3.917 4.120 0.021 0.000 0.246 135 V C 2.614 178.711 176.094 0.005 0.000 1.047 135 V CA 1.184 63.473 62.300 -0.018 0.000 1.015 135 V CB -0.496 31.338 31.823 0.019 0.000 0.642 135 V HN 0.143 nan 8.190 nan 0.000 0.446 136 I N -0.148 120.434 120.570 0.020 0.000 2.226 136 I HA -0.234 3.949 4.170 0.021 0.000 0.245 136 I C 2.808 178.882 176.117 -0.072 0.000 1.100 136 I CA 1.777 63.160 61.300 0.139 0.000 1.374 136 I CB -0.394 37.630 38.000 0.039 0.000 1.057 136 I HN 0.223 nan 8.210 nan 0.000 0.413 137 R N 0.896 121.128 120.500 -0.447 0.000 2.081 137 R HA -0.216 4.136 4.340 0.021 0.000 0.235 137 R C 2.270 178.268 176.300 -0.503 0.000 1.131 137 R CA 1.618 57.053 56.100 -1.108 0.000 0.960 137 R CB -0.094 29.486 30.300 -1.199 0.000 0.856 137 R HN 0.395 nan 8.270 nan 0.000 0.436 138 Q N -0.493 119.141 119.800 -0.277 0.000 2.079 138 Q HA -0.101 4.251 4.340 0.021 0.000 0.200 138 Q C 2.110 178.034 176.000 -0.127 0.000 0.974 138 Q CA 1.663 57.359 55.803 -0.177 0.000 0.840 138 Q CB 0.173 28.833 28.738 -0.130 0.000 0.898 138 Q HN 0.195 nan 8.270 nan 0.000 0.430 139 V N 0.023 119.888 119.914 -0.082 0.000 2.358 139 V HA -0.285 3.848 4.120 0.021 0.000 0.246 139 V C 2.065 178.153 176.094 -0.009 0.000 1.047 139 V CA 2.235 64.474 62.300 -0.101 0.000 1.035 139 V CB -0.654 30.977 31.823 -0.320 0.000 0.658 139 V HN 0.458 nan 8.190 nan 0.000 0.452 140 H N 1.237 120.264 119.070 -0.072 0.000 2.290 140 H HA -0.166 4.402 4.556 0.021 0.000 0.298 140 H C 2.167 177.519 175.328 0.039 0.000 1.087 140 H CA 2.267 58.347 56.048 0.053 0.000 1.291 140 H CB -0.042 29.778 29.762 0.096 0.000 1.369 140 H HN 0.351 nan 8.280 nan 0.000 0.492 141 N N -0.008 118.721 118.700 0.048 0.000 2.453 141 N HA -0.094 4.659 4.740 0.021 0.000 0.183 141 N C 1.764 177.187 175.510 -0.144 0.000 1.041 141 N CA 1.070 54.108 53.050 -0.020 0.000 0.900 141 N CB -0.188 38.269 38.487 -0.052 0.000 0.961 141 N HN 0.331 nan 8.380 nan 0.000 0.443 142 S N -0.114 115.446 115.700 -0.233 0.000 2.423 142 S HA 0.022 4.505 4.470 0.021 0.000 0.231 142 S C 1.071 175.244 174.600 -0.712 0.000 1.014 142 S CA 0.741 58.648 58.200 -0.489 0.000 0.965 142 S CB -0.137 62.655 63.200 -0.679 0.000 0.785 142 S HN 0.325 nan 8.310 nan 0.000 0.495 143 F N 0.397 120.245 119.950 -0.171 0.000 2.720 143 F HA 0.440 4.981 4.527 0.023 0.000 0.301 143 F C 1.380 177.093 175.800 -0.146 0.000 1.103 143 F CA -0.285 57.624 58.000 -0.152 0.000 1.291 143 F CB 0.125 39.030 39.000 -0.158 0.000 1.086 143 F HN 0.033 nan 8.300 nan 0.000 0.592 144 A N 1.261 124.041 122.820 -0.067 0.000 3.260 144 A HA 0.327 4.659 4.320 0.021 0.000 0.268 144 A C 0.728 178.295 177.584 -0.029 0.000 1.491 144 A CA -0.497 51.512 52.037 -0.047 0.000 1.181 144 A CB -0.676 18.290 19.000 -0.057 0.000 1.137 144 A HN 0.138 nan 8.150 nan 0.000 0.642 163 F N 0.818 120.829 119.950 0.101 0.000 2.575 163 F HA 0.685 5.224 4.527 0.020 0.000 0.330 163 F C 0.474 176.286 175.800 0.019 0.000 1.056 163 F CA -0.833 57.153 58.000 -0.023 0.000 0.964 163 F CB 1.696 40.590 39.000 -0.177 0.000 1.258 163 F HN 0.720 nan 8.300 nan 0.000 0.484 164 H N 0.977 119.874 119.070 -0.288 0.000 2.473 164 H HA 0.473 5.041 4.556 0.022 0.000 0.327 164 H C -1.535 173.634 175.328 -0.266 0.000 1.105 164 H CA -0.686 55.177 56.048 -0.310 0.000 1.280 164 H CB 0.531 29.915 29.762 -0.632 0.000 1.450 164 H HN 0.324 nan 8.280 nan 0.000 0.492 165 F N 4.201 123.819 119.950 -0.554 0.000 2.458 165 F HA 0.498 5.037 4.527 0.019 0.000 0.336 165 F C -0.502 175.081 175.800 -0.362 0.000 1.114 165 F CA -0.788 57.024 58.000 -0.314 0.000 0.987 165 F CB 1.604 40.518 39.000 -0.145 0.000 1.130 165 F HN 0.249 nan 8.300 nan 0.000 0.458 166 V N 1.958 121.930 119.914 0.095 0.000 2.823 166 V HA 0.537 4.670 4.120 0.021 0.000 0.312 166 V C -0.723 175.478 176.094 0.179 0.000 1.072 166 V CA -0.732 61.645 62.300 0.127 0.000 0.937 166 V CB 2.407 34.380 31.823 0.251 0.000 1.013 166 V HN 0.758 nan 8.190 nan 0.000 0.430 167 S N 1.957 117.696 115.700 0.065 0.000 2.513 167 S HA 0.761 5.244 4.470 0.021 0.000 0.299 167 S C -1.529 173.048 174.600 -0.039 0.000 1.087 167 S CA -0.445 57.824 58.200 0.115 0.000 1.012 167 S CB 1.299 64.580 63.200 0.135 0.000 1.044 167 S HN 0.533 nan 8.310 nan 0.000 0.485 168 Y N 1.384 121.816 120.300 0.220 0.000 2.328 168 Y HA 0.587 5.147 4.550 0.017 0.000 0.336 168 Y C -0.033 175.899 175.900 0.052 0.000 0.960 168 Y CA -0.841 57.373 58.100 0.190 0.000 1.134 168 Y CB 1.544 40.177 38.460 0.287 0.000 1.166 168 Y HN 0.483 nan 8.280 nan 0.000 0.464 169 V N 1.759 121.691 119.914 0.031 0.000 2.888 169 V HA 0.740 4.873 4.120 0.021 0.000 0.309 169 V C -3.122 172.772 176.094 -0.334 0.000 1.114 169 V CA -2.686 59.453 62.300 -0.268 0.000 0.940 169 V CB 2.438 34.221 31.823 -0.066 0.000 1.021 169 V HN 0.498 nan 8.190 nan 0.000 0.426 170 P HA 0.577 nan 4.420 nan 0.000 0.294 170 P C -1.113 176.094 177.300 -0.155 0.000 1.294 170 P CA -0.500 62.346 63.100 -0.423 0.000 0.827 170 P CB 2.064 33.348 31.700 -0.693 0.000 0.992 171 V N 3.917 123.853 119.914 0.037 0.000 2.524 171 V HA 0.260 4.392 4.120 0.021 0.000 0.297 171 V C 0.236 176.402 176.094 0.121 0.000 1.035 171 V CA -0.688 61.681 62.300 0.115 0.000 0.867 171 V CB 0.972 32.919 31.823 0.207 0.000 1.004 171 V HN 0.609 nan 8.190 nan 0.000 0.426 172 N N 3.756 122.491 118.700 0.060 0.000 2.727 172 N HA -0.212 4.541 4.740 0.021 0.000 0.249 172 N C 1.135 176.667 175.510 0.038 0.000 1.048 172 N CA 1.612 54.692 53.050 0.051 0.000 0.714 172 N CB -1.002 37.523 38.487 0.063 0.000 0.959 172 N HN 1.662 nan 8.380 nan 0.000 0.544 173 G N -1.168 107.643 108.800 0.019 0.000 2.159 173 G HA2 -0.337 3.635 3.960 0.021 0.000 0.256 173 G HA3 -0.337 3.635 3.960 0.021 0.000 0.256 173 G C -0.016 174.864 174.900 -0.034 0.000 0.977 173 G CA 0.514 45.617 45.100 0.006 0.000 0.652 173 G HN 0.582 nan 8.290 nan 0.000 0.531 174 R N -0.884 119.572 120.500 -0.073 0.000 2.686 174 R HA 0.650 5.003 4.340 0.021 0.000 0.286 174 R C -0.970 175.070 176.300 -0.433 0.000 0.969 174 R CA -1.045 54.904 56.100 -0.251 0.000 0.898 174 R CB 2.035 32.162 30.300 -0.289 0.000 1.183 174 R HN 0.149 nan 8.270 nan 0.000 0.456 175 L N 2.885 123.837 121.223 -0.451 0.000 2.292 175 L HA 0.406 4.759 4.340 0.021 0.000 0.284 175 L C -1.461 175.073 176.870 -0.560 0.000 1.065 175 L CA -0.147 54.495 54.840 -0.329 0.000 0.806 175 L CB 0.459 42.477 42.059 -0.070 0.000 1.175 175 L HN 0.435 nan 8.230 nan 0.000 0.431 176 Y N 2.822 123.136 120.300 0.025 0.000 2.477 176 Y HA 0.465 5.010 4.550 -0.008 0.000 0.347 176 Y C -0.219 175.689 175.900 0.014 0.000 0.981 176 Y CA -0.833 57.272 58.100 0.008 0.000 1.033 176 Y CB 1.633 40.075 38.460 -0.030 0.000 1.245 176 Y HN 0.552 nan 8.280 nan 0.000 0.455 177 E N 3.648 123.917 120.200 0.116 0.000 2.175 177 E HA 0.536 4.899 4.350 0.021 0.000 0.278 177 E C -1.673 174.915 176.600 -0.021 0.000 0.969 177 E CA -0.565 55.755 56.400 -0.134 0.000 0.796 177 E CB 0.861 30.474 29.700 -0.146 0.000 1.104 177 E HN 0.682 nan 8.360 nan 0.000 0.395 178 L N 4.721 125.937 121.223 -0.011 0.000 2.324 178 L HA 0.346 4.699 4.340 0.021 0.000 0.274 178 L C -0.524 176.477 176.870 0.218 0.000 1.012 178 L CA -0.666 54.282 54.840 0.180 0.000 0.859 178 L CB 1.270 43.474 42.059 0.240 0.000 1.224 178 L HN 0.436 nan 8.230 nan 0.000 0.429 179 D N 2.192 122.787 120.400 0.324 0.000 2.440 179 D HA 0.228 4.880 4.640 0.021 0.000 0.239 179 D C 1.088 177.623 176.300 0.391 0.000 1.084 179 D CA -0.410 53.780 54.000 0.317 0.000 0.843 179 D CB 2.397 43.412 40.800 0.358 0.000 1.097 179 D HN 0.565 nan 8.370 nan 0.000 0.531 180 G N 2.905 111.823 108.800 0.197 0.000 2.501 180 G HA2 -0.199 3.773 3.960 0.021 0.000 0.220 180 G HA3 -0.199 3.773 3.960 0.021 0.000 0.220 180 G C 1.161 176.088 174.900 0.044 0.000 1.114 180 G CA 0.313 45.412 45.100 -0.002 0.000 0.757 180 G HN 0.471 nan 8.290 nan 0.000 0.559 181 L N -0.127 121.165 121.223 0.114 0.000 2.591 181 L HA 0.330 4.682 4.340 0.021 0.000 0.228 181 L C 1.653 178.616 176.870 0.155 0.000 1.133 181 L CA 0.200 55.044 54.840 0.007 0.000 0.880 181 L CB -0.121 41.772 42.059 -0.278 0.000 1.033 181 L HN 0.092 nan 8.230 nan 0.000 0.450 182 R N -0.531 120.126 120.500 0.261 0.000 2.691 182 R HA 0.214 4.567 4.340 0.021 0.000 0.259 182 R C 0.693 177.157 176.300 0.274 0.000 1.048 182 R CA -0.746 55.501 56.100 0.244 0.000 1.086 182 R CB 0.818 31.246 30.300 0.213 0.000 1.166 182 R HN -0.116 nan 8.270 nan 0.000 0.526 183 E N 0.153 120.448 120.200 0.159 0.000 2.482 183 E HA 0.109 4.472 4.350 0.021 0.000 0.196 183 E C 0.616 177.261 176.600 0.075 0.000 1.047 183 E CA 0.276 56.758 56.400 0.137 0.000 0.869 183 E CB 0.437 30.180 29.700 0.071 0.000 0.836 183 E HN 0.749 nan 8.360 nan 0.000 0.520 184 G N 0.665 109.355 108.800 -0.183 0.000 2.441 184 G HA2 0.288 4.261 3.960 0.021 0.000 0.294 184 G HA3 0.288 4.261 3.960 0.021 0.000 0.294 184 G C -3.077 171.173 174.900 -1.083 0.000 1.393 184 G CA -1.046 43.613 45.100 -0.735 0.000 0.796 184 G HN -0.251 nan 8.290 nan 0.000 0.494 185 P HA 0.333 nan 4.420 nan 0.000 0.268 185 P C -0.434 176.733 177.300 -0.222 0.000 1.208 185 P CA 0.071 62.793 63.100 -0.631 0.000 0.777 185 P CB 0.849 32.244 31.700 -0.509 0.000 0.875 186 I N 1.655 122.203 120.570 -0.036 0.000 2.328 186 I HA 0.147 4.330 4.170 0.021 0.000 0.287 186 I C 0.537 176.737 176.117 0.138 0.000 1.012 186 I CA -0.505 60.820 61.300 0.041 0.000 1.195 186 I CB 0.778 38.801 38.000 0.039 0.000 1.350 186 I HN 0.218 nan 8.210 nan 0.000 0.464 187 D N 7.275 127.748 120.400 0.122 0.000 2.346 187 D HA 0.122 4.775 4.640 0.021 0.000 0.260 187 D C 0.251 176.525 176.300 -0.042 0.000 1.252 187 D CA 0.178 54.201 54.000 0.039 0.000 0.895 187 D CB 0.722 41.560 40.800 0.064 0.000 1.097 187 D HN 0.439 nan 8.370 nan 0.000 0.489 188 L N 4.059 125.218 121.223 -0.107 0.000 2.783 188 L HA 0.386 4.739 4.340 0.021 0.000 0.236 188 L C 1.336 178.151 176.870 -0.092 0.000 1.225 188 L CA -0.195 54.612 54.840 -0.055 0.000 1.026 188 L CB -0.845 41.221 42.059 0.011 0.000 1.314 188 L HN 0.741 nan 8.230 nan 0.000 0.489 189 G N 0.546 109.271 108.800 -0.125 0.000 2.741 189 G HA2 -0.128 3.844 3.960 0.021 0.000 0.222 189 G HA3 -0.128 3.844 3.960 0.021 0.000 0.222 189 G C -0.145 174.678 174.900 -0.129 0.000 1.364 189 G CA -0.413 44.625 45.100 -0.104 0.000 0.866 189 G HN 0.470 nan 8.290 nan 0.000 0.555 190 A N -1.121 121.651 122.820 -0.080 0.000 2.304 190 A HA 0.896 5.229 4.320 0.021 0.000 0.271 190 A C 0.912 178.475 177.584 -0.035 0.000 1.091 190 A CA 1.047 53.047 52.037 -0.062 0.000 0.812 190 A CB 0.250 19.229 19.000 -0.036 0.000 1.056 190 A HN 2.685 nan 8.150 nan 0.000 0.489 191 C N -0.107 119.185 119.300 -0.013 0.000 3.295 191 C HA 0.746 5.219 4.460 0.021 0.000 0.341 191 C C -0.802 174.215 174.990 0.044 0.000 1.418 191 C CA -1.107 57.928 59.018 0.029 0.000 1.240 191 C CB 0.640 28.428 27.740 0.080 0.000 1.562 191 C HN 0.957 nan 8.230 nan 0.000 0.457 192 N N 0.339 119.083 118.700 0.074 0.000 2.421 192 N HA 0.441 5.194 4.740 0.021 0.000 0.285 192 N C 0.775 176.362 175.510 0.129 0.000 1.027 192 N CA -0.104 52.992 53.050 0.077 0.000 0.918 192 N CB 1.679 40.204 38.487 0.064 0.000 1.152 192 N HN 0.827 nan 8.380 nan 0.000 0.485 193 Q N 1.974 121.836 119.800 0.103 0.000 1.928 193 Q HA -0.289 4.064 4.340 0.021 0.000 0.223 193 Q C 0.490 176.634 176.000 0.240 0.000 1.042 193 Q CA 2.891 58.764 55.803 0.117 0.000 0.892 193 Q CB -0.363 28.428 28.738 0.089 0.000 1.001 193 Q HN 0.864 nan 8.270 nan 0.000 0.419 194 D N -0.048 120.482 120.400 0.217 0.000 2.311 194 D HA -0.138 4.514 4.640 0.021 0.000 0.212 194 D C 0.127 176.568 176.300 0.235 0.000 0.972 194 D CA 1.455 55.605 54.000 0.250 0.000 0.887 194 D CB -0.407 40.500 40.800 0.179 0.000 0.915 194 D HN 0.664 nan 8.370 nan 0.000 0.497 195 D N -0.359 120.162 120.400 0.201 0.000 2.804 195 D HA -0.020 4.632 4.640 0.021 0.000 0.308 195 D C 0.983 177.325 176.300 0.070 0.000 1.371 195 D CA -0.690 53.356 54.000 0.076 0.000 0.823 195 D CB -0.805 40.014 40.800 0.033 0.000 1.126 195 D HN 0.449 nan 8.370 nan 0.000 0.467 196 W N 0.438 121.720 121.300 -0.030 0.000 2.519 196 W HA -0.008 4.677 4.660 0.041 0.000 0.266 196 W C 0.826 177.286 176.519 -0.099 0.000 1.253 196 W CA -0.243 57.072 57.345 -0.050 0.000 1.274 196 W CB -0.691 28.756 29.460 -0.021 0.000 1.114 196 W HN -0.117 nan 8.180 nan 0.000 0.596 197 I N 2.693 122.740 120.570 -0.872 0.000 2.118 197 I HA -0.349 3.834 4.170 0.021 0.000 0.241 197 I C 2.795 178.583 176.117 -0.548 0.000 1.070 197 I CA 2.524 63.245 61.300 -0.964 0.000 1.327 197 I CB -1.341 36.096 38.000 -0.940 0.000 1.034 197 I HN -0.135 nan 8.210 nan 0.000 0.405 198 S N 0.242 115.721 115.700 -0.368 0.000 2.420 198 S HA -0.238 4.245 4.470 0.021 0.000 0.237 198 S C 2.134 176.618 174.600 -0.192 0.000 1.023 198 S CA 1.325 59.373 58.200 -0.253 0.000 0.991 198 S CB -0.569 62.534 63.200 -0.163 0.000 0.792 198 S HN 0.586 nan 8.310 nan 0.000 0.488 199 A N 0.107 122.844 122.820 -0.139 0.000 1.930 199 A HA 0.125 4.458 4.320 0.021 0.000 0.215 199 A C 2.220 179.750 177.584 -0.090 0.000 1.176 199 A CA 0.989 52.983 52.037 -0.072 0.000 0.632 199 A CB -0.546 18.462 19.000 0.014 0.000 0.819 199 A HN 0.370 nan 8.150 nan 0.000 0.445 200 V N -0.249 119.591 119.914 -0.124 0.000 2.788 200 V HA -0.083 4.049 4.120 0.021 0.000 0.251 200 V C 2.348 178.253 176.094 -0.315 0.000 1.068 200 V CA 1.704 63.901 62.300 -0.171 0.000 1.090 200 V CB -0.638 31.119 31.823 -0.109 0.000 0.710 200 V HN 0.649 nan 8.190 nan 0.000 0.467 201 R N 1.038 121.320 120.500 -0.362 0.000 2.143 201 R HA -0.173 4.179 4.340 0.021 0.000 0.239 201 R C -0.083 176.051 176.300 -0.277 0.000 1.126 201 R CA 2.700 58.580 56.100 -0.368 0.000 0.927 201 R CB -1.615 28.471 30.300 -0.356 0.000 0.860 201 R HN 0.511 nan 8.270 nan 0.000 0.433 202 P HA -0.127 nan 4.420 nan 0.000 0.215 202 P C 1.586 178.772 177.300 -0.191 0.000 1.153 202 P CA 1.358 64.353 63.100 -0.175 0.000 0.853 202 P CB -0.140 31.481 31.700 -0.132 0.000 0.788 203 V N 0.100 119.894 119.914 -0.199 0.000 2.255 203 V HA -0.225 3.907 4.120 0.021 0.000 0.247 203 V C 2.672 178.589 176.094 -0.295 0.000 1.051 203 V CA 1.717 63.898 62.300 -0.198 0.000 1.018 203 V CB -1.184 30.549 31.823 -0.149 0.000 0.641 203 V HN -0.017 nan 8.190 nan 0.000 0.445 204 I N 0.014 120.336 120.570 -0.412 0.000 2.315 204 I HA -0.181 4.002 4.170 0.021 0.000 0.248 204 I C 2.450 178.303 176.117 -0.440 0.000 1.117 204 I CA 1.512 62.488 61.300 -0.540 0.000 1.404 204 I CB -0.378 37.247 38.000 -0.625 0.000 1.071 204 I HN 0.390 nan 8.210 nan 0.000 0.419 205 E N 0.314 120.324 120.200 -0.316 0.000 2.038 205 E HA -0.242 4.121 4.350 0.021 0.000 0.195 205 E C 2.060 178.517 176.600 -0.239 0.000 1.000 205 E CA 1.202 57.459 56.400 -0.238 0.000 0.803 205 E CB -0.252 29.344 29.700 -0.173 0.000 0.750 205 E HN 0.434 nan 8.360 nan 0.000 0.448 206 K N 0.944 121.207 120.400 -0.227 0.000 2.032 206 K HA -0.196 4.137 4.320 0.021 0.000 0.209 206 K C 2.165 178.586 176.600 -0.299 0.000 1.048 206 K CA 1.104 57.265 56.287 -0.210 0.000 0.927 206 K CB -0.479 31.915 32.500 -0.176 0.000 0.712 206 K HN 0.077 nan 8.250 nan 0.000 0.441 207 R N 1.041 121.298 120.500 -0.405 0.000 2.073 207 R HA -0.027 4.326 4.340 0.021 0.000 0.234 207 R C 2.468 178.308 176.300 -0.766 0.000 1.134 207 R CA 1.112 56.832 56.100 -0.634 0.000 0.952 207 R CB -0.222 29.689 30.300 -0.647 0.000 0.850 207 R HN 0.125 nan 8.270 nan 0.000 0.433 208 I N 0.590 120.809 120.570 -0.585 0.000 2.361 208 I HA -0.270 3.913 4.170 0.021 0.000 0.251 208 I C 2.546 178.493 176.117 -0.283 0.000 1.133 208 I CA 1.137 62.104 61.300 -0.556 0.000 1.413 208 I CB -0.253 37.461 38.000 -0.476 0.000 1.073 208 I HN 0.360 nan 8.210 nan 0.000 0.424 209 Q N 2.246 121.917 119.800 -0.214 0.000 1.993 209 Q HA -0.262 4.091 4.340 0.021 0.000 0.202 209 Q C 2.129 178.103 176.000 -0.042 0.000 0.984 209 Q CA 2.350 58.100 55.803 -0.088 0.000 0.837 209 Q CB -0.198 28.484 28.738 -0.094 0.000 0.902 209 Q HN 0.521 nan 8.270 nan 0.000 0.423 210 K N -1.481 118.852 120.400 -0.112 0.000 2.362 210 K HA -0.159 4.174 4.320 0.021 0.000 0.200 210 K C 1.315 178.015 176.600 0.168 0.000 1.046 210 K CA 1.234 57.511 56.287 -0.017 0.000 0.952 210 K CB -0.199 32.262 32.500 -0.065 0.000 0.753 210 K HN 0.233 nan 8.250 nan 0.000 0.466 211 Y N 1.606 121.924 120.300 0.031 0.000 2.365 211 Y HA 0.112 4.674 4.550 0.021 0.000 0.293 211 Y C 2.490 178.531 175.900 0.235 0.000 1.119 211 Y CA -0.074 58.106 58.100 0.134 0.000 1.203 211 Y CB -0.380 38.178 38.460 0.164 0.000 1.026 211 Y HN 0.096 nan 8.280 nan 0.000 0.549 212 S N 0.155 116.086 115.700 0.386 0.000 2.348 212 S HA -0.185 4.297 4.470 0.021 0.000 0.221 212 S C 1.828 176.562 174.600 0.223 0.000 1.033 212 S CA 1.493 59.907 58.200 0.357 0.000 1.010 212 S CB -0.296 63.069 63.200 0.275 0.000 0.891 212 S HN 0.511 nan 8.310 nan 0.000 0.442 213 E N 0.513 120.810 120.200 0.162 0.000 2.160 213 E HA -0.094 4.269 4.350 0.021 0.000 0.195 213 E C 1.832 178.504 176.600 0.119 0.000 0.991 213 E CA 0.975 57.444 56.400 0.115 0.000 0.810 213 E CB -0.251 29.496 29.700 0.078 0.000 0.742 213 E HN 0.554 nan 8.360 nan 0.000 0.466 214 G N 0.153 109.047 108.800 0.157 0.000 3.284 214 G HA2 -0.035 3.938 3.960 0.021 0.000 0.236 214 G HA3 -0.035 3.938 3.960 0.021 0.000 0.236 214 G C -0.141 174.835 174.900 0.126 0.000 1.158 214 G CA -0.291 44.888 45.100 0.132 0.000 0.774 214 G HN 0.150 nan 8.290 nan 0.000 0.545 215 E N -0.696 119.595 120.200 0.152 0.000 2.440 215 E HA -0.194 4.169 4.350 0.021 0.000 0.246 215 E C -0.257 176.421 176.600 0.129 0.000 1.165 215 E CA 0.124 56.605 56.400 0.135 0.000 0.726 215 E CB -1.188 28.565 29.700 0.087 0.000 1.271 215 E HN 0.491 nan 8.360 nan 0.000 0.397 216 I N 1.211 121.889 120.570 0.181 0.000 2.301 216 I HA 0.155 4.337 4.170 0.021 0.000 0.292 216 I C 1.003 177.251 176.117 0.219 0.000 1.046 216 I CA -0.389 60.974 61.300 0.105 0.000 1.282 216 I CB 0.695 38.657 38.000 -0.063 0.000 1.409 216 I HN 0.004 nan 8.210 nan 0.000 0.484 217 R N 5.935 126.513 120.500 0.129 0.000 2.698 217 R HA 0.348 4.700 4.340 0.021 0.000 0.266 217 R C -0.892 175.612 176.300 0.340 0.000 1.026 217 R CA 0.719 56.940 56.100 0.202 0.000 1.102 217 R CB 0.396 30.945 30.300 0.415 0.000 0.978 217 R HN 0.555 nan 8.270 nan 0.000 0.436 218 F N -0.443 119.763 119.950 0.427 0.000 2.807 218 F HA 0.516 5.056 4.527 0.022 0.000 0.316 218 F C -1.604 174.369 175.800 0.289 0.000 1.162 218 F CA -1.320 56.902 58.000 0.370 0.000 0.910 218 F CB 1.397 40.552 39.000 0.259 0.000 1.314 218 F HN 0.329 nan 8.300 nan 0.000 0.454 219 N N 0.971 119.935 118.700 0.440 0.000 2.405 219 N HA 0.637 5.389 4.740 0.021 0.000 0.274 219 N C -2.554 173.218 175.510 0.437 0.000 1.170 219 N CA -0.377 52.876 53.050 0.338 0.000 0.848 219 N CB 2.736 41.280 38.487 0.095 0.000 1.629 219 N HN 0.947 nan 8.380 nan 0.000 0.481 220 L N 2.545 124.016 121.223 0.413 0.000 2.385 220 L HA 0.695 5.048 4.340 0.021 0.000 0.273 220 L C -1.137 175.850 176.870 0.195 0.000 0.990 220 L CA -0.242 54.858 54.840 0.434 0.000 0.821 220 L CB 1.384 43.724 42.059 0.468 0.000 1.279 220 L HN 0.615 nan 8.230 nan 0.000 0.412 221 M N 3.571 123.315 119.600 0.239 0.000 2.658 221 M HA 0.855 5.348 4.480 0.021 0.000 0.295 221 M C -0.907 175.505 176.300 0.187 0.000 1.248 221 M CA -0.844 54.546 55.300 0.151 0.000 0.843 221 M CB 2.311 35.037 32.600 0.209 0.000 1.749 221 M HN 0.693 nan 8.290 nan 0.000 0.464 222 A N 1.776 124.669 122.820 0.121 0.000 2.393 222 A HA 0.802 5.134 4.320 0.021 0.000 0.306 222 A C -1.086 176.577 177.584 0.132 0.000 1.050 222 A CA -0.640 51.486 52.037 0.149 0.000 0.724 222 A CB 1.005 20.053 19.000 0.080 0.000 1.248 222 A HN 0.839 nan 8.150 nan 0.000 0.424 223 I N 3.450 124.127 120.570 0.178 0.000 2.304 223 I HA 0.419 4.601 4.170 0.021 0.000 0.291 223 I C -0.002 176.182 176.117 0.111 0.000 1.018 223 I CA -0.420 60.980 61.300 0.167 0.000 1.260 223 I CB 1.167 39.291 38.000 0.208 0.000 1.390 223 I HN 0.580 nan 8.210 nan 0.000 0.475 224 V N 2.382 122.323 119.914 0.046 0.000 3.155 224 V HA 0.570 4.702 4.120 0.021 0.000 0.313 224 V C -0.015 176.059 176.094 -0.033 0.000 1.162 224 V CA -0.788 61.442 62.300 -0.117 0.000 1.048 224 V CB 1.766 33.538 31.823 -0.084 0.000 1.092 224 V HN 0.623 nan 8.190 nan 0.000 0.447 225 S N 1.327 116.959 115.700 -0.113 0.000 2.576 225 S HA 0.416 4.899 4.470 0.021 0.000 0.276 225 S C -0.488 174.154 174.600 0.071 0.000 1.339 225 S CA -0.029 58.238 58.200 0.112 0.000 1.039 225 S CB 0.047 63.309 63.200 0.104 0.000 0.902 225 S HN 1.207 nan 8.310 nan 0.000 0.516 226 D N 0.000 120.457 120.400 0.095 0.000 6.856 226 D HA 0.000 4.653 4.640 0.021 0.000 0.175 226 D CA 0.000 54.038 54.000 0.063 0.000 0.868 226 D CB 0.000 40.836 40.800 0.060 0.000 0.688 226 D HN 0.000 nan 8.370 nan 0.000 0.683