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 1i6n_1_A DATA FIRST_RESID 2 DATA SEQUENCE KLCFNEATTL ENSNLKLDLE LCEKHGYDYI EIRTXDKLPE YLKDHSLDDL DATA SEQUENCE AEYFQTHHIK PLALNALVFF NNRDEKGHNE IITEFKGXXE TCKTLGVKYV DATA SEQUENCE VAVPLVTEQK IVKEEIKKSS VDVLTELSDI AEPYGVKIAL EFVGHPQCTV DATA SEQUENCE NTFEQAYEIV NTVNRDNVGL VLDSFHFHAX GSNIESLKQA DGKKIFIYHI DATA SEQUENCE DDTEDFPIGF LTDEDRVWPG QGAIDLDAHL SALKEIGFSD VVSVELFRPE DATA SEQUENCE YYKLTAEEAI QTAKKTTVDV VSKYFS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.715 176.600 0.191 0.000 0.988 2 K CA 0.000 56.385 56.287 0.164 0.000 0.838 2 K CB 0.000 32.669 32.500 0.282 0.000 1.064 3 L N 1.128 122.457 121.223 0.177 0.000 2.282 3 L HA 0.638 4.980 4.340 0.004 0.000 0.288 3 L C -0.838 176.240 176.870 0.347 0.000 1.033 3 L CA -0.290 54.647 54.840 0.161 0.000 0.807 3 L CB 1.298 43.325 42.059 -0.054 0.000 1.209 3 L HN 0.766 nan 8.230 nan 0.000 0.423 4 C N 4.844 124.391 119.300 0.413 0.000 2.707 4 C HA 0.658 5.121 4.460 0.004 0.000 0.313 4 C C -0.875 174.443 174.990 0.547 0.000 1.209 4 C CA -0.903 58.422 59.018 0.511 0.000 1.635 4 C CB 1.093 29.048 27.740 0.359 0.000 2.206 4 C HN 0.766 nan 8.230 nan 0.000 0.485 5 F N 5.376 125.478 119.950 0.254 0.000 2.469 5 F HA 0.516 5.046 4.527 0.004 0.000 0.332 5 F C -0.151 175.630 175.800 -0.031 0.000 1.103 5 F CA -0.328 57.684 58.000 0.020 0.000 0.979 5 F CB 0.884 39.630 39.000 -0.424 0.000 1.137 5 F HN 0.692 nan 8.300 nan 0.000 0.463 6 N N 4.838 122.999 118.700 -0.900 0.000 2.424 6 N HA 0.119 4.862 4.740 0.004 0.000 0.271 6 N C 0.376 175.218 175.510 -1.114 0.000 0.985 6 N CA -0.111 52.490 53.050 -0.748 0.000 0.921 6 N CB 1.290 39.409 38.487 -0.613 0.000 1.149 6 N HN 0.822 nan 8.380 nan 0.000 0.492 7 E N 2.145 121.982 120.200 -0.604 0.000 2.396 7 E HA -0.152 4.201 4.350 0.004 0.000 0.200 7 E C 1.357 177.770 176.600 -0.311 0.000 1.023 7 E CA 0.642 56.840 56.400 -0.338 0.000 0.857 7 E CB 0.139 29.790 29.700 -0.082 0.000 0.775 7 E HN 0.675 nan 8.360 nan 0.000 0.525 8 A N 0.890 123.437 122.820 -0.455 0.000 1.972 8 A HA -0.170 4.153 4.320 0.004 0.000 0.219 8 A C 2.315 179.668 177.584 -0.385 0.000 1.169 8 A CA 1.555 53.253 52.037 -0.564 0.000 0.635 8 A CB -0.668 17.585 19.000 -1.245 0.000 0.810 8 A HN 0.156 nan 8.150 nan 0.000 0.446 9 T N 0.174 114.496 114.554 -0.386 0.000 2.803 9 T HA -0.098 4.255 4.350 0.004 0.000 0.269 9 T C 1.423 176.294 174.700 0.284 0.000 1.052 9 T CA 1.866 63.913 62.100 -0.087 0.000 1.136 9 T CB -0.401 68.407 68.868 -0.100 0.000 0.864 9 T HN 0.757 nan 8.240 nan 0.000 0.467 10 T N -0.607 114.101 114.554 0.257 0.000 3.331 10 T HA 0.389 4.742 4.350 0.004 0.000 0.282 10 T C 1.296 176.002 174.700 0.010 0.000 1.010 10 T CA -0.449 61.816 62.100 0.274 0.000 0.928 10 T CB -0.068 68.987 68.868 0.312 0.000 1.154 10 T HN 0.019 nan 8.240 nan 0.000 0.516 11 L N 2.030 123.162 121.223 -0.152 0.000 2.021 11 L HA -0.045 4.298 4.340 0.004 0.000 0.215 11 L C 1.890 178.496 176.870 -0.440 0.000 1.074 11 L CA 2.026 56.667 54.840 -0.331 0.000 0.760 11 L CB -0.336 41.511 42.059 -0.354 0.000 0.889 11 L HN 0.410 nan 8.230 nan 0.000 0.433 12 E N -1.178 118.522 120.200 -0.832 0.000 2.481 12 E HA 0.058 4.411 4.350 0.004 0.000 0.198 12 E C 0.128 176.606 176.600 -0.203 0.000 1.027 12 E CA 0.412 56.515 56.400 -0.494 0.000 0.900 12 E CB 0.016 29.369 29.700 -0.578 0.000 0.993 12 E HN 0.658 nan 8.360 nan 0.000 0.482 13 N N -0.281 118.355 118.700 -0.107 0.000 2.377 13 N HA 0.093 4.836 4.740 0.004 0.000 0.259 13 N C -0.521 175.006 175.510 0.028 0.000 1.332 13 N CA -0.126 52.935 53.050 0.018 0.000 0.877 13 N CB 1.102 39.661 38.487 0.120 0.000 1.299 13 N HN -0.099 nan 8.380 nan 0.000 0.501 14 S N 0.014 115.714 115.700 -0.000 0.000 2.694 14 S HA 0.597 5.070 4.470 0.004 0.000 0.273 14 S C -2.014 172.583 174.600 -0.006 0.000 1.180 14 S CA -0.621 57.583 58.200 0.007 0.000 0.864 14 S CB 0.598 63.816 63.200 0.030 0.000 1.198 14 S HN 0.563 nan 8.310 nan 0.000 0.499 15 N N 0.008 118.705 118.700 -0.006 0.000 2.732 15 N HA 0.440 5.183 4.740 0.004 0.000 0.259 15 N C 0.152 175.650 175.510 -0.020 0.000 1.402 15 N CA -0.848 52.199 53.050 -0.006 0.000 0.829 15 N CB 0.157 38.646 38.487 0.002 0.000 1.495 15 N HN 0.420 nan 8.380 nan 0.000 0.511 16 L N 0.103 121.312 121.223 -0.022 0.000 2.012 16 L HA -0.028 4.314 4.340 0.004 0.000 0.210 16 L C 2.085 178.857 176.870 -0.164 0.000 1.073 16 L CA 2.066 56.850 54.840 -0.093 0.000 0.748 16 L CB -0.803 41.167 42.059 -0.148 0.000 0.891 16 L HN 0.859 nan 8.230 nan 0.000 0.431 17 K N -0.503 119.845 120.400 -0.087 0.000 2.032 17 K HA -0.218 4.104 4.320 0.004 0.000 0.209 17 K C 2.030 178.529 176.600 -0.167 0.000 1.048 17 K CA 2.156 58.354 56.287 -0.148 0.000 0.927 17 K CB -0.887 31.562 32.500 -0.084 0.000 0.712 17 K HN 0.327 nan 8.250 nan 0.000 0.441 18 L N 0.954 122.118 121.223 -0.100 0.000 2.093 18 L HA -0.091 4.251 4.340 0.004 0.000 0.208 18 L C 1.368 178.162 176.870 -0.127 0.000 1.085 18 L CA 1.901 56.689 54.840 -0.088 0.000 0.755 18 L CB -0.720 41.311 42.059 -0.048 0.000 0.904 18 L HN 0.220 nan 8.230 nan 0.000 0.435 19 D N -0.378 119.941 120.400 -0.135 0.000 2.104 19 D HA -0.212 4.431 4.640 0.004 0.000 0.194 19 D C 2.330 178.491 176.300 -0.231 0.000 0.994 19 D CA 1.653 55.536 54.000 -0.194 0.000 0.830 19 D CB -0.226 40.534 40.800 -0.066 0.000 0.959 19 D HN 0.353 nan 8.370 nan 0.000 0.452 20 L N 0.758 121.835 121.223 -0.243 0.000 1.989 20 L HA -0.180 4.162 4.340 0.004 0.000 0.211 20 L C 2.550 179.325 176.870 -0.157 0.000 1.071 20 L CA 1.319 55.985 54.840 -0.289 0.000 0.749 20 L CB -0.439 41.186 42.059 -0.724 0.000 0.890 20 L HN 0.073 nan 8.230 nan 0.000 0.431 21 E N 0.610 120.715 120.200 -0.157 0.000 2.038 21 E HA -0.247 4.105 4.350 0.004 0.000 0.195 21 E C 2.328 178.906 176.600 -0.035 0.000 1.000 21 E CA 1.459 57.834 56.400 -0.041 0.000 0.803 21 E CB -0.080 29.595 29.700 -0.042 0.000 0.750 21 E HN 0.453 nan 8.360 nan 0.000 0.448 22 L N 0.176 121.355 121.223 -0.072 0.000 2.093 22 L HA -0.173 4.169 4.340 0.004 0.000 0.208 22 L C 2.812 179.680 176.870 -0.003 0.000 1.085 22 L CA 0.698 55.520 54.840 -0.030 0.000 0.755 22 L CB -0.300 41.738 42.059 -0.036 0.000 0.904 22 L HN 0.368 nan 8.230 nan 0.000 0.435 23 C N -0.203 119.009 119.300 -0.148 0.000 2.440 23 C HA -0.126 4.337 4.460 0.004 0.000 0.278 23 C C 2.776 177.861 174.990 0.158 0.000 1.295 23 C CA 0.851 59.779 59.018 -0.150 0.000 1.738 23 C CB -0.405 27.078 27.740 -0.428 0.000 1.987 23 C HN 0.537 nan 8.230 nan 0.000 0.492 24 E N 1.780 122.048 120.200 0.114 0.000 2.047 24 E HA -0.207 4.145 4.350 0.004 0.000 0.191 24 E C 2.163 178.818 176.600 0.091 0.000 0.987 24 E CA 1.547 58.051 56.400 0.173 0.000 0.799 24 E CB -0.380 29.446 29.700 0.210 0.000 0.752 24 E HN 0.570 nan 8.360 nan 0.000 0.449 25 K N -0.689 119.700 120.400 -0.018 0.000 2.103 25 K HA -0.170 4.153 4.320 0.004 0.000 0.207 25 K C 0.848 177.276 176.600 -0.287 0.000 1.048 25 K CA 1.416 57.588 56.287 -0.192 0.000 0.930 25 K CB -0.154 32.136 32.500 -0.350 0.000 0.716 25 K HN 0.314 nan 8.250 nan 0.000 0.444 26 H N -0.766 118.362 119.070 0.098 0.000 2.568 26 H HA 0.156 4.714 4.556 0.004 0.000 0.302 26 H C 0.649 176.029 175.328 0.087 0.000 1.065 26 H CA 0.592 56.699 56.048 0.099 0.000 1.140 26 H CB 0.505 30.347 29.762 0.133 0.000 1.474 26 H HN 0.555 nan 8.280 nan 0.000 0.545 27 G N 0.775 109.656 108.800 0.135 0.000 2.160 27 G HA2 -0.316 3.646 3.960 0.004 0.000 0.251 27 G HA3 -0.316 3.646 3.960 0.004 0.000 0.251 27 G C -0.249 174.700 174.900 0.082 0.000 1.008 27 G CA -0.121 45.008 45.100 0.049 0.000 0.724 27 G HN 0.367 nan 8.290 nan 0.000 0.514 28 Y N 0.639 121.010 120.300 0.118 0.000 2.346 28 Y HA 0.305 4.858 4.550 0.004 0.000 0.330 28 Y C 1.606 177.631 175.900 0.208 0.000 1.178 28 Y CA 0.161 58.356 58.100 0.158 0.000 1.331 28 Y CB 0.729 39.290 38.460 0.168 0.000 1.253 28 Y HN 0.123 nan 8.280 nan 0.000 0.529 29 D N 1.256 121.839 120.400 0.304 0.000 2.277 29 D HA -0.049 4.593 4.640 0.004 0.000 0.209 29 D C -0.468 175.725 176.300 -0.178 0.000 0.970 29 D CA 1.273 55.325 54.000 0.086 0.000 0.874 29 D CB 0.306 41.081 40.800 -0.041 0.000 0.982 29 D HN 0.366 nan 8.370 nan 0.000 0.504 30 Y N -0.614 119.836 120.300 0.250 0.000 2.638 30 Y HA 0.555 5.107 4.550 0.004 0.000 0.339 30 Y C -0.557 175.482 175.900 0.231 0.000 1.084 30 Y CA -1.095 57.115 58.100 0.184 0.000 1.068 30 Y CB 2.376 40.924 38.460 0.146 0.000 1.294 30 Y HN -0.309 nan 8.280 nan 0.000 0.480 31 I N 0.516 121.312 120.570 0.376 0.000 2.752 31 I HA 0.380 4.553 4.170 0.004 0.000 0.295 31 I C -1.537 174.679 176.117 0.164 0.000 1.219 31 I CA -0.548 60.912 61.300 0.268 0.000 1.030 31 I CB 2.040 40.195 38.000 0.257 0.000 1.259 31 I HN 0.667 nan 8.210 nan 0.000 0.423 32 E N 7.158 127.411 120.200 0.089 0.000 2.134 32 E HA 0.463 4.815 4.350 0.004 0.000 0.278 32 E C -1.025 175.586 176.600 0.018 0.000 0.959 32 E CA -0.587 55.836 56.400 0.038 0.000 0.783 32 E CB 1.918 31.619 29.700 0.000 0.000 1.095 32 E HN 0.427 nan 8.360 nan 0.000 0.399 33 I N 3.470 124.056 120.570 0.027 0.000 2.342 33 I HA 0.226 4.399 4.170 0.004 0.000 0.291 33 I C 0.437 176.554 176.117 -0.000 0.000 1.010 33 I CA -0.460 60.847 61.300 0.012 0.000 1.308 33 I CB 0.848 38.857 38.000 0.016 0.000 1.400 33 I HN 0.272 nan 8.210 nan 0.000 0.488 34 R N 4.284 124.777 120.500 -0.012 0.000 2.298 34 R HA 0.264 4.607 4.340 0.004 0.000 0.310 34 R C 0.288 176.587 176.300 -0.002 0.000 1.068 34 R CA -0.305 55.792 56.100 -0.006 0.000 0.957 34 R CB 0.984 31.276 30.300 -0.013 0.000 1.003 34 R HN 0.700 nan 8.270 nan 0.000 0.454 38 K N 0.512 120.914 120.400 0.005 0.000 2.032 38 K HA -0.018 4.304 4.320 0.004 0.000 0.209 38 K C 2.075 178.695 176.600 0.032 0.000 1.048 38 K CA 1.137 57.429 56.287 0.009 0.000 0.927 38 K CB -0.483 32.011 32.500 -0.010 0.000 0.712 38 K HN 0.248 nan 8.250 nan 0.000 0.441 39 L N 1.455 122.691 121.223 0.021 0.000 2.027 39 L HA -0.061 4.281 4.340 0.004 0.000 0.206 39 L C -1.080 175.851 176.870 0.101 0.000 1.074 39 L CA 1.672 56.538 54.840 0.042 0.000 0.745 39 L CB -1.401 40.666 42.059 0.013 0.000 0.898 39 L HN 0.050 nan 8.230 nan 0.000 0.433 40 P HA -0.217 nan 4.420 nan 0.000 0.215 40 P C 1.452 178.797 177.300 0.074 0.000 1.153 40 P CA 1.646 64.784 63.100 0.063 0.000 0.853 40 P CB 0.013 31.735 31.700 0.035 0.000 0.788 41 E N -1.301 118.941 120.200 0.070 0.000 2.058 41 E HA -0.261 4.092 4.350 0.004 0.000 0.194 41 E C 2.041 178.700 176.600 0.098 0.000 0.997 41 E CA 1.040 57.478 56.400 0.064 0.000 0.801 41 E CB -0.688 29.041 29.700 0.049 0.000 0.746 41 E HN 0.187 nan 8.360 nan 0.000 0.450 42 Y N 1.125 121.420 120.300 -0.008 0.000 2.165 42 Y HA -0.155 4.397 4.550 0.005 0.000 0.286 42 Y C 1.808 177.759 175.900 0.084 0.000 1.155 42 Y CA 1.596 59.685 58.100 -0.019 0.000 1.164 42 Y CB -0.109 38.278 38.460 -0.122 0.000 0.978 42 Y HN 0.052 nan 8.280 nan 0.000 0.513 43 L N 0.441 121.773 121.223 0.183 0.000 2.622 43 L HA -0.115 4.228 4.340 0.004 0.000 0.233 43 L C 1.983 178.864 176.870 0.019 0.000 1.156 43 L CA 0.763 55.666 54.840 0.105 0.000 0.866 43 L CB -0.384 41.759 42.059 0.140 0.000 0.980 43 L HN 0.223 nan 8.230 nan 0.000 0.448 44 K N 0.346 120.749 120.400 0.005 0.000 2.155 44 K HA -0.103 4.219 4.320 0.004 0.000 0.203 44 K C 0.869 177.427 176.600 -0.071 0.000 1.052 44 K CA 1.319 57.594 56.287 -0.020 0.000 0.948 44 K CB 0.091 32.586 32.500 -0.009 0.000 0.728 44 K HN 0.374 nan 8.250 nan 0.000 0.448 45 D N -1.278 119.050 120.400 -0.121 0.000 2.582 45 D HA 0.058 4.701 4.640 0.004 0.000 0.246 45 D C -0.447 175.490 176.300 -0.606 0.000 1.334 45 D CA -0.274 53.553 54.000 -0.287 0.000 0.805 45 D CB -0.054 40.569 40.800 -0.295 0.000 1.087 45 D HN 0.071 nan 8.370 nan 0.000 0.499 46 H N -0.297 118.572 119.070 -0.336 0.000 3.008 46 H HA 0.573 5.131 4.556 0.005 0.000 0.354 46 H C -0.425 174.805 175.328 -0.162 0.000 1.252 46 H CA -0.763 55.057 56.048 -0.380 0.000 1.117 46 H CB 1.831 30.985 29.762 -1.013 0.000 1.857 46 H HN 0.014 nan 8.280 nan 0.000 0.547 47 S N 0.241 115.997 115.700 0.093 0.000 2.681 47 S HA 0.343 4.816 4.470 0.004 0.000 0.299 47 S C 0.867 175.592 174.600 0.209 0.000 1.113 47 S CA -0.921 57.349 58.200 0.116 0.000 1.013 47 S CB 0.976 64.219 63.200 0.073 0.000 1.076 47 S HN 0.615 nan 8.310 nan 0.000 0.534 48 L N 0.515 121.838 121.223 0.166 0.000 2.131 48 L HA -0.102 4.241 4.340 0.004 0.000 0.210 48 L C 1.779 178.738 176.870 0.149 0.000 1.092 48 L CA 1.261 56.199 54.840 0.162 0.000 0.759 48 L CB -0.488 41.636 42.059 0.108 0.000 0.903 48 L HN 0.728 nan 8.230 nan 0.000 0.435 49 D N -0.194 120.281 120.400 0.125 0.000 2.178 49 D HA -0.162 4.480 4.640 0.004 0.000 0.202 49 D C 1.671 178.051 176.300 0.133 0.000 0.974 49 D CA 0.976 55.044 54.000 0.113 0.000 0.841 49 D CB -0.064 40.786 40.800 0.084 0.000 0.953 49 D HN 0.313 nan 8.370 nan 0.000 0.478 50 D N 0.520 121.016 120.400 0.160 0.000 2.097 50 D HA -0.128 4.514 4.640 0.004 0.000 0.195 50 D C 2.171 178.588 176.300 0.196 0.000 0.989 50 D CA 0.360 54.472 54.000 0.187 0.000 0.827 50 D CB -0.268 40.672 40.800 0.234 0.000 0.966 50 D HN 0.141 nan 8.370 nan 0.000 0.456 51 L N 0.993 122.335 121.223 0.199 0.000 2.046 51 L HA -0.047 4.296 4.340 0.004 0.000 0.208 51 L C 2.127 179.018 176.870 0.035 0.000 1.077 51 L CA 1.679 56.508 54.840 -0.017 0.000 0.747 51 L CB -0.860 41.112 42.059 -0.145 0.000 0.896 51 L HN -0.036 nan 8.230 nan 0.000 0.432 52 A N -0.815 122.104 122.820 0.166 0.000 1.902 52 A HA -0.245 4.077 4.320 0.004 0.000 0.217 52 A C 2.252 179.960 177.584 0.206 0.000 1.181 52 A CA 1.724 53.904 52.037 0.237 0.000 0.623 52 A CB -0.675 18.426 19.000 0.169 0.000 0.818 52 A HN 0.529 nan 8.150 nan 0.000 0.443 53 E N -1.102 119.190 120.200 0.154 0.000 2.106 53 E HA -0.198 4.155 4.350 0.004 0.000 0.192 53 E C 1.720 178.406 176.600 0.144 0.000 0.984 53 E CA 1.556 58.036 56.400 0.133 0.000 0.806 53 E CB -0.562 29.208 29.700 0.117 0.000 0.750 53 E HN 0.671 nan 8.360 nan 0.000 0.458 54 Y N -0.256 120.040 120.300 -0.007 0.000 2.145 54 Y HA -0.218 4.335 4.550 0.004 0.000 0.286 54 Y C 1.732 177.649 175.900 0.028 0.000 1.145 54 Y CA 2.031 60.091 58.100 -0.068 0.000 1.148 54 Y CB -0.494 37.735 38.460 -0.385 0.000 0.981 54 Y HN 0.056 nan 8.280 nan 0.000 0.507 55 F N 0.401 120.513 119.950 0.270 0.000 2.171 55 F HA -0.201 4.329 4.527 0.005 0.000 0.300 55 F C 2.587 178.425 175.800 0.063 0.000 1.090 55 F CA 1.717 59.815 58.000 0.163 0.000 1.293 55 F CB -1.182 37.896 39.000 0.129 0.000 1.013 55 F HN 0.170 nan 8.300 nan 0.000 0.486 56 Q N 0.627 120.568 119.800 0.235 0.000 2.224 56 Q HA -0.138 4.205 4.340 0.004 0.000 0.203 56 Q C 1.661 177.686 176.000 0.043 0.000 0.970 56 Q CA 1.987 57.861 55.803 0.118 0.000 0.865 56 Q CB -0.547 28.248 28.738 0.095 0.000 0.922 56 Q HN 0.378 nan 8.270 nan 0.000 0.445 57 T N -2.809 111.754 114.554 0.016 0.000 3.176 57 T HA 0.299 4.652 4.350 0.004 0.000 0.263 57 T C -0.492 173.960 174.700 -0.413 0.000 1.021 57 T CA -0.409 61.603 62.100 -0.146 0.000 0.905 57 T CB -0.102 68.663 68.868 -0.172 0.000 1.057 57 T HN 0.187 nan 8.240 nan 0.000 0.558 58 H N -1.190 117.758 119.070 -0.204 0.000 2.977 58 H HA 0.437 4.996 4.556 0.004 0.000 0.350 58 H C 0.820 176.140 175.328 -0.014 0.000 1.238 58 H CA -0.897 55.042 56.048 -0.181 0.000 1.124 58 H CB 1.090 30.591 29.762 -0.435 0.000 1.866 58 H HN 0.013 nan 8.280 nan 0.000 0.550 59 H N 1.046 120.169 119.070 0.088 0.000 2.326 59 H HA 0.014 4.573 4.556 0.004 0.000 0.301 59 H C 0.620 176.001 175.328 0.089 0.000 1.081 59 H CA 0.909 56.992 56.048 0.057 0.000 1.334 59 H CB 0.334 30.116 29.762 0.032 0.000 1.385 59 H HN 0.493 nan 8.280 nan 0.000 0.504 60 I N 2.145 122.805 120.570 0.150 0.000 2.815 60 I HA -0.078 4.094 4.170 0.004 0.000 0.291 60 I C -0.315 175.921 176.117 0.198 0.000 1.209 60 I CA 0.535 61.929 61.300 0.156 0.000 1.431 60 I CB 0.168 38.375 38.000 0.345 0.000 1.351 60 I HN 0.183 nan 8.210 nan 0.000 0.585 61 K N 7.721 128.124 120.400 0.004 0.000 2.482 61 K HA 0.527 4.849 4.320 0.004 0.000 0.257 61 K C -2.629 173.862 176.600 -0.183 0.000 0.969 61 K CA -1.699 54.471 56.287 -0.196 0.000 0.842 61 K CB 1.757 34.147 32.500 -0.183 0.000 1.359 61 K HN 0.296 nan 8.250 nan 0.000 0.441 62 P HA 0.119 nan 4.420 nan 0.000 0.287 62 P C 0.399 177.657 177.300 -0.069 0.000 1.307 62 P CA -0.379 62.513 63.100 -0.346 0.000 0.777 62 P CB 1.002 32.338 31.700 -0.606 0.000 0.883 63 L N 4.290 125.515 121.223 0.004 0.000 2.049 63 L HA 0.308 4.651 4.340 0.004 0.000 0.203 63 L C 0.650 177.513 176.870 -0.011 0.000 1.074 63 L CA 1.746 56.469 54.840 -0.196 0.000 0.749 63 L CB -0.481 41.385 42.059 -0.321 0.000 0.907 63 L HN 0.507 nan 8.230 nan 0.000 0.439 64 A N -1.541 121.300 122.820 0.035 0.000 2.610 64 A HA 0.564 4.886 4.320 0.004 0.000 0.291 64 A C -1.599 176.016 177.584 0.052 0.000 1.086 64 A CA -0.646 51.444 52.037 0.088 0.000 0.677 64 A CB 0.602 19.702 19.000 0.166 0.000 1.278 64 A HN 0.040 nan 8.150 nan 0.000 0.414 65 L N 1.450 122.703 121.223 0.050 0.000 2.289 65 L HA 0.356 4.698 4.340 0.004 0.000 0.285 65 L C 0.028 176.931 176.870 0.054 0.000 1.049 65 L CA -0.358 54.500 54.840 0.029 0.000 0.804 65 L CB 1.260 43.319 42.059 0.000 0.000 1.195 65 L HN 0.756 nan 8.230 nan 0.000 0.428 66 N N 2.893 121.620 118.700 0.045 0.000 2.419 66 N HA 0.455 5.198 4.740 0.004 0.000 0.264 66 N C -0.262 175.280 175.510 0.052 0.000 1.031 66 N CA -0.180 52.908 53.050 0.063 0.000 0.951 66 N CB 1.105 39.627 38.487 0.058 0.000 1.101 66 N HN 0.814 nan 8.380 nan 0.000 0.488 67 A N 2.002 124.860 122.820 0.064 0.000 1.745 67 A HA -0.194 4.129 4.320 0.004 0.000 0.374 67 A C -0.713 176.889 177.584 0.030 0.000 0.861 67 A CA -0.387 51.675 52.037 0.041 0.000 0.509 67 A CB -1.173 17.833 19.000 0.011 0.000 2.176 67 A HN 0.615 nan 8.150 nan 0.000 0.304 68 L N 4.889 126.149 121.223 0.061 0.000 2.259 68 L HA 0.649 4.992 4.340 0.004 0.000 0.288 68 L C -0.066 176.840 176.870 0.060 0.000 1.051 68 L CA -0.242 54.649 54.840 0.085 0.000 0.824 68 L CB 1.446 43.586 42.059 0.136 0.000 1.206 68 L HN 0.728 nan 8.230 nan 0.000 0.429 69 V N 7.091 126.974 119.914 -0.052 0.000 2.406 69 V HA 0.359 4.482 4.120 0.004 0.000 0.272 69 V C -0.369 175.616 176.094 -0.181 0.000 1.043 69 V CA -0.351 61.790 62.300 -0.264 0.000 0.915 69 V CB 0.152 31.620 31.823 -0.592 0.000 0.988 69 V HN 0.700 nan 8.190 nan 0.000 0.466 70 F N 4.634 124.632 119.950 0.079 0.000 2.781 70 F HA -0.180 4.349 4.527 0.004 0.000 0.350 70 F C 0.831 176.614 175.800 -0.027 0.000 1.048 70 F CA 0.434 58.419 58.000 -0.025 0.000 1.134 70 F CB -2.454 36.522 39.000 -0.041 0.000 1.440 70 F HN 0.652 nan 8.300 nan 0.000 0.799 71 F N -0.092 119.942 119.950 0.140 0.000 2.456 71 F HA 0.143 4.673 4.527 0.004 0.000 0.298 71 F C 1.105 176.946 175.800 0.068 0.000 1.104 71 F CA 0.625 58.664 58.000 0.066 0.000 1.435 71 F CB -0.144 38.856 39.000 0.000 0.000 1.078 71 F HN 0.199 nan 8.300 nan 0.000 0.546 72 N N 0.627 118.835 118.700 -0.819 0.000 2.477 72 N HA 0.141 4.884 4.740 0.004 0.000 0.284 72 N C -0.603 174.757 175.510 -0.250 0.000 1.182 72 N CA -0.297 52.442 53.050 -0.518 0.000 0.949 72 N CB 0.588 38.618 38.487 -0.762 0.000 1.204 72 N HN 0.227 nan 8.380 nan 0.000 0.526 73 N N -0.995 117.615 118.700 -0.150 0.000 2.714 73 N HA -0.190 4.552 4.740 0.004 0.000 0.252 73 N C -1.084 174.380 175.510 -0.078 0.000 1.014 73 N CA 0.708 53.693 53.050 -0.108 0.000 0.735 73 N CB -0.538 37.869 38.487 -0.132 0.000 0.924 73 N HN 0.476 nan 8.380 nan 0.000 0.540 74 R N 0.718 121.201 120.500 -0.028 0.000 2.720 74 R HA 0.338 4.681 4.340 0.004 0.000 0.272 74 R C 0.417 176.729 176.300 0.019 0.000 0.991 74 R CA -0.747 55.358 56.100 0.009 0.000 1.010 74 R CB 0.566 30.907 30.300 0.069 0.000 1.141 74 R HN 0.260 nan 8.270 nan 0.000 0.494 75 D N -0.041 120.371 120.400 0.020 0.000 2.414 75 D HA -0.028 4.614 4.640 0.004 0.000 0.251 75 D C 0.868 177.199 176.300 0.052 0.000 1.252 75 D CA -0.471 53.539 54.000 0.016 0.000 0.999 75 D CB 0.447 41.251 40.800 0.007 0.000 1.093 75 D HN 0.439 nan 8.370 nan 0.000 0.515 76 E N -0.131 120.092 120.200 0.037 0.000 2.086 76 E HA -0.284 4.069 4.350 0.004 0.000 0.200 76 E C 1.821 178.478 176.600 0.096 0.000 1.012 76 E CA 2.037 58.475 56.400 0.063 0.000 0.812 76 E CB -0.084 29.638 29.700 0.036 0.000 0.743 76 E HN 0.535 nan 8.360 nan 0.000 0.453 77 K N -0.904 119.535 120.400 0.064 0.000 2.026 77 K HA -0.111 4.212 4.320 0.004 0.000 0.208 77 K C 2.176 178.817 176.600 0.069 0.000 1.048 77 K CA 1.483 57.806 56.287 0.059 0.000 0.929 77 K CB -0.599 31.925 32.500 0.040 0.000 0.713 77 K HN 0.266 nan 8.250 nan 0.000 0.439 78 G N 0.474 109.318 108.800 0.073 0.000 2.422 78 G HA2 -0.304 3.658 3.960 0.004 0.000 0.218 78 G HA3 -0.304 3.658 3.960 0.004 0.000 0.218 78 G C 1.499 176.459 174.900 0.101 0.000 1.146 78 G CA 1.058 46.206 45.100 0.080 0.000 0.769 78 G HN 0.495 nan 8.290 nan 0.000 0.547 79 H N 0.928 120.019 119.070 0.035 0.000 2.353 79 H HA -0.109 4.450 4.556 0.004 0.000 0.300 79 H C 2.558 177.916 175.328 0.049 0.000 1.090 79 H CA 1.707 57.780 56.048 0.042 0.000 1.327 79 H CB -0.114 29.666 29.762 0.029 0.000 1.383 79 H HN 0.413 nan 8.280 nan 0.000 0.508 80 N N 0.552 119.271 118.700 0.032 0.000 2.104 80 N HA -0.155 4.587 4.740 0.004 0.000 0.190 80 N C 1.871 177.360 175.510 -0.034 0.000 1.024 80 N CA 1.752 54.795 53.050 -0.013 0.000 0.853 80 N CB -0.056 38.459 38.487 0.046 0.000 1.008 80 N HN 0.478 nan 8.380 nan 0.000 0.424 81 E N -0.372 119.828 120.200 -0.001 0.000 2.085 81 E HA -0.160 4.192 4.350 0.004 0.000 0.194 81 E C 1.785 178.387 176.600 0.003 0.000 0.994 81 E CA 0.925 57.332 56.400 0.012 0.000 0.801 81 E CB -0.033 29.687 29.700 0.034 0.000 0.743 81 E HN 0.398 nan 8.360 nan 0.000 0.453 82 I N 1.115 121.675 120.570 -0.015 0.000 2.179 82 I HA -0.244 3.929 4.170 0.004 0.000 0.242 82 I C 2.325 178.432 176.117 -0.017 0.000 1.088 82 I CA 1.117 62.416 61.300 -0.001 0.000 1.357 82 I CB -0.847 37.157 38.000 0.006 0.000 1.051 82 I HN 0.167 nan 8.210 nan 0.000 0.409 83 I N 0.719 121.207 120.570 -0.136 0.000 2.252 83 I HA -0.218 3.954 4.170 0.004 0.000 0.245 83 I C 2.574 178.710 176.117 0.032 0.000 1.102 83 I CA 1.398 62.653 61.300 -0.074 0.000 1.385 83 I CB -1.721 36.168 38.000 -0.186 0.000 1.064 83 I HN 0.209 nan 8.210 nan 0.000 0.414 84 T N 0.359 114.915 114.554 0.003 0.000 2.684 84 T HA -0.239 4.114 4.350 0.004 0.000 0.267 84 T C 1.839 176.555 174.700 0.027 0.000 1.036 84 T CA 1.773 63.885 62.100 0.019 0.000 1.148 84 T CB -0.203 68.672 68.868 0.012 0.000 0.863 84 T HN 0.427 nan 8.240 nan 0.000 0.436 85 E N -0.118 120.105 120.200 0.039 0.000 2.106 85 E HA -0.120 4.233 4.350 0.004 0.000 0.192 85 E C 1.917 178.545 176.600 0.047 0.000 0.984 85 E CA 0.763 57.184 56.400 0.036 0.000 0.806 85 E CB -0.238 29.488 29.700 0.045 0.000 0.750 85 E HN 0.476 nan 8.360 nan 0.000 0.458 86 F N 1.681 121.598 119.950 -0.056 0.000 2.134 86 F HA -0.080 4.450 4.527 0.004 0.000 0.299 86 F C 1.936 177.674 175.800 -0.102 0.000 1.097 86 F CA 1.479 59.435 58.000 -0.072 0.000 1.264 86 F CB 0.029 38.991 39.000 -0.063 0.000 1.001 86 F HN -0.109 nan 8.300 nan 0.000 0.479 87 K N 0.213 120.596 120.400 -0.028 0.000 2.097 87 K HA -0.041 4.282 4.320 0.004 0.000 0.206 87 K C 1.540 178.014 176.600 -0.209 0.000 1.049 87 K CA 0.743 56.956 56.287 -0.123 0.000 0.933 87 K CB -0.876 31.628 32.500 0.006 0.000 0.717 87 K HN 0.370 nan 8.250 nan 0.000 0.442 92 T N 1.171 115.656 114.554 -0.115 0.000 2.777 92 T HA -0.113 4.240 4.350 0.004 0.000 0.266 92 T C 1.941 176.604 174.700 -0.062 0.000 1.040 92 T CA 1.637 63.698 62.100 -0.064 0.000 1.141 92 T CB -0.364 68.463 68.868 -0.068 0.000 0.868 92 T HN 0.191 nan 8.240 nan 0.000 0.444 93 C N 1.298 120.525 119.300 -0.121 0.000 2.413 93 C HA -0.035 4.428 4.460 0.004 0.000 0.276 93 C C 2.747 177.710 174.990 -0.045 0.000 1.248 93 C CA 0.592 59.549 59.018 -0.101 0.000 1.742 93 C CB -0.780 26.864 27.740 -0.158 0.000 2.017 93 C HN 0.594 nan 8.230 nan 0.000 0.481 94 K N 0.435 120.829 120.400 -0.010 0.000 2.026 94 K HA -0.158 4.164 4.320 0.004 0.000 0.208 94 K C 1.920 178.546 176.600 0.044 0.000 1.048 94 K CA 1.899 58.224 56.287 0.063 0.000 0.929 94 K CB -0.289 32.309 32.500 0.164 0.000 0.713 94 K HN 0.426 nan 8.250 nan 0.000 0.439 95 T N 1.531 116.109 114.554 0.040 0.000 2.746 95 T HA -0.071 4.281 4.350 0.004 0.000 0.267 95 T C 1.596 176.337 174.700 0.069 0.000 1.039 95 T CA 1.255 63.387 62.100 0.054 0.000 1.142 95 T CB -0.014 68.887 68.868 0.055 0.000 0.866 95 T HN 0.185 nan 8.240 nan 0.000 0.444 96 L N 0.139 121.397 121.223 0.058 0.000 2.567 96 L HA 0.302 4.645 4.340 0.004 0.000 0.225 96 L C 1.644 178.516 176.870 0.003 0.000 1.119 96 L CA 0.181 55.074 54.840 0.088 0.000 0.871 96 L CB -0.381 41.738 42.059 0.099 0.000 1.036 96 L HN 0.458 nan 8.230 nan 0.000 0.459 97 G N 1.213 110.002 108.800 -0.018 0.000 2.256 97 G HA2 -0.224 3.739 3.960 0.004 0.000 0.272 97 G HA3 -0.224 3.739 3.960 0.004 0.000 0.272 97 G C -0.026 174.810 174.900 -0.107 0.000 1.076 97 G CA -0.017 45.052 45.100 -0.052 0.000 0.882 97 G HN 0.097 nan 8.290 nan 0.000 0.497 98 V N 0.223 120.073 119.914 -0.106 0.000 2.498 98 V HA 0.345 4.467 4.120 0.004 0.000 0.279 98 V C 1.621 177.626 176.094 -0.148 0.000 1.048 98 V CA 0.582 62.806 62.300 -0.126 0.000 0.967 98 V CB 1.636 33.400 31.823 -0.098 0.000 0.988 98 V HN 0.468 nan 8.190 nan 0.000 0.473 99 K N 3.140 123.417 120.400 -0.206 0.000 2.137 99 K HA 0.059 4.381 4.320 0.004 0.000 0.202 99 K C -0.268 176.019 176.600 -0.522 0.000 1.052 99 K CA 0.842 56.886 56.287 -0.406 0.000 0.961 99 K CB 0.205 32.367 32.500 -0.564 0.000 0.741 99 K HN 0.624 nan 8.250 nan 0.000 0.452 100 Y N -0.771 119.487 120.300 -0.070 0.000 2.562 100 Y HA 0.460 5.013 4.550 0.004 0.000 0.343 100 Y C -0.773 175.132 175.900 0.009 0.000 1.025 100 Y CA -1.148 56.944 58.100 -0.013 0.000 1.082 100 Y CB 2.194 40.659 38.460 0.008 0.000 1.264 100 Y HN -0.400 nan 8.280 nan 0.000 0.478 101 V N 2.634 122.708 119.914 0.265 0.000 2.482 101 V HA 0.352 4.475 4.120 0.004 0.000 0.295 101 V C -0.843 175.361 176.094 0.183 0.000 1.026 101 V CA -0.941 61.471 62.300 0.186 0.000 0.856 101 V CB 1.697 33.650 31.823 0.217 0.000 1.001 101 V HN 0.544 nan 8.190 nan 0.000 0.424 102 V N 4.316 124.306 119.914 0.126 0.000 2.583 102 V HA 0.706 4.828 4.120 0.004 0.000 0.287 102 V C 0.603 176.732 176.094 0.057 0.000 1.051 102 V CA -0.088 62.259 62.300 0.079 0.000 1.010 102 V CB 1.541 33.414 31.823 0.082 0.000 0.988 102 V HN 0.980 nan 8.190 nan 0.000 0.478 103 A N 5.058 127.878 122.820 0.000 0.000 2.331 103 A HA 0.799 5.121 4.320 0.004 0.000 0.320 103 A C -0.795 176.858 177.584 0.116 0.000 1.138 103 A CA -0.508 51.512 52.037 -0.029 0.000 0.790 103 A CB 1.437 20.206 19.000 -0.386 0.000 1.206 103 A HN 0.614 nan 8.150 nan 0.000 0.470 104 V N 4.448 124.504 119.914 0.236 0.000 2.435 104 V HA 0.400 4.522 4.120 0.004 0.000 0.290 104 V C -2.283 174.051 176.094 0.399 0.000 1.030 104 V CA -1.738 60.712 62.300 0.250 0.000 0.881 104 V CB 1.617 33.499 31.823 0.099 0.000 0.983 104 V HN 0.796 nan 8.190 nan 0.000 0.445 105 P HA 0.154 nan 4.420 nan 0.000 0.272 105 P C -0.441 176.915 177.300 0.093 0.000 1.230 105 P CA -0.528 62.596 63.100 0.040 0.000 0.788 105 P CB 0.490 32.211 31.700 0.034 0.000 0.949 106 L N 2.921 124.066 121.223 -0.130 0.000 2.540 106 L HA 0.085 4.428 4.340 0.004 0.000 0.276 106 L C -0.798 175.850 176.870 -0.369 0.000 1.212 106 L CA 0.464 55.140 54.840 -0.274 0.000 0.893 106 L CB -0.016 41.858 42.059 -0.310 0.000 1.138 106 L HN 0.041 nan 8.230 nan 0.000 0.491 107 V N 5.622 125.078 119.914 -0.764 0.000 2.398 107 V HA 0.698 4.821 4.120 0.004 0.000 0.286 107 V C 0.200 175.983 176.094 -0.518 0.000 1.026 107 V CA -0.113 61.885 62.300 -0.503 0.000 0.868 107 V CB 1.245 32.826 31.823 -0.404 0.000 0.982 107 V HN 0.988 nan 8.190 nan 0.000 0.443 108 T N 2.403 116.778 114.554 -0.299 0.000 2.769 108 T HA 0.344 4.696 4.350 0.004 0.000 0.306 108 T C 0.181 174.797 174.700 -0.139 0.000 1.400 108 T CA -0.417 61.544 62.100 -0.232 0.000 1.007 108 T CB 2.129 70.861 68.868 -0.225 0.000 1.392 108 T HN 0.687 nan 8.240 nan 0.000 0.500 109 E N 0.270 120.404 120.200 -0.110 0.000 2.452 109 E HA 0.088 4.441 4.350 0.004 0.000 0.197 109 E C 0.576 177.134 176.600 -0.071 0.000 1.022 109 E CA -0.127 56.228 56.400 -0.075 0.000 0.890 109 E CB 0.476 30.140 29.700 -0.061 0.000 0.918 109 E HN 0.491 nan 8.360 nan 0.000 0.496 110 Q N 2.225 121.975 119.800 -0.083 0.000 2.313 110 Q HA 0.044 4.387 4.340 0.004 0.000 0.266 110 Q C -0.729 175.228 176.000 -0.071 0.000 0.989 110 Q CA 0.091 55.849 55.803 -0.073 0.000 0.890 110 Q CB 0.596 29.287 28.738 -0.079 0.000 1.200 110 Q HN -0.128 nan 8.270 nan 0.000 0.396 111 K N 4.749 125.113 120.400 -0.059 0.000 2.312 111 K HA 0.345 4.668 4.320 0.004 0.000 0.287 111 K C -0.704 175.863 176.600 -0.056 0.000 1.062 111 K CA 0.062 56.316 56.287 -0.055 0.000 0.934 111 K CB 0.653 33.125 32.500 -0.046 0.000 1.027 111 K HN 0.534 nan 8.250 nan 0.000 0.478 112 I N 3.147 123.681 120.570 -0.060 0.000 2.498 112 I HA 0.139 4.311 4.170 0.004 0.000 0.290 112 I C 0.129 176.213 176.117 -0.055 0.000 1.032 112 I CA -1.465 59.799 61.300 -0.060 0.000 1.073 112 I CB 1.926 39.882 38.000 -0.073 0.000 1.251 112 I HN 0.319 nan 8.210 nan 0.000 0.426 113 V N 2.852 122.737 119.914 -0.049 0.000 2.872 113 V HA 0.122 4.245 4.120 0.004 0.000 0.307 113 V C 1.215 177.280 176.094 -0.049 0.000 1.072 113 V CA -0.158 62.115 62.300 -0.045 0.000 1.148 113 V CB 0.259 32.058 31.823 -0.040 0.000 0.954 113 V HN 0.813 nan 8.190 nan 0.000 0.490 114 K N 1.300 121.672 120.400 -0.047 0.000 2.103 114 K HA -0.135 4.188 4.320 0.004 0.000 0.207 114 K C 1.964 178.535 176.600 -0.048 0.000 1.048 114 K CA 1.876 58.134 56.287 -0.050 0.000 0.930 114 K CB -0.088 32.383 32.500 -0.048 0.000 0.716 114 K HN 0.794 nan 8.250 nan 0.000 0.444 115 E N 0.708 120.882 120.200 -0.043 0.000 2.204 115 E HA -0.183 4.170 4.350 0.004 0.000 0.194 115 E C 1.768 178.343 176.600 -0.042 0.000 0.989 115 E CA 0.909 57.285 56.400 -0.040 0.000 0.824 115 E CB 0.114 29.794 29.700 -0.035 0.000 0.756 115 E HN 0.411 nan 8.360 nan 0.000 0.477 116 E N 0.280 120.453 120.200 -0.045 0.000 2.112 116 E HA -0.058 4.294 4.350 0.004 0.000 0.190 116 E C 2.125 178.691 176.600 -0.056 0.000 0.979 116 E CA 0.310 56.681 56.400 -0.048 0.000 0.814 116 E CB 0.077 29.747 29.700 -0.050 0.000 0.762 116 E HN 0.166 nan 8.360 nan 0.000 0.460 117 I N 1.091 121.623 120.570 -0.062 0.000 2.315 117 I HA -0.243 3.929 4.170 0.004 0.000 0.248 117 I C 2.628 178.709 176.117 -0.060 0.000 1.117 117 I CA 0.994 62.249 61.300 -0.075 0.000 1.404 117 I CB -0.181 37.772 38.000 -0.079 0.000 1.071 117 I HN 0.071 nan 8.210 nan 0.000 0.419 118 K N 1.586 121.957 120.400 -0.049 0.000 2.001 118 K HA -0.250 4.073 4.320 0.004 0.000 0.208 118 K C 2.261 178.844 176.600 -0.028 0.000 1.048 118 K CA 1.607 57.871 56.287 -0.038 0.000 0.932 118 K CB -0.066 32.408 32.500 -0.044 0.000 0.715 118 K HN 0.081 nan 8.250 nan 0.000 0.437 119 K N 0.294 120.674 120.400 -0.032 0.000 2.032 119 K HA -0.159 4.163 4.320 0.004 0.000 0.209 119 K C 2.248 178.836 176.600 -0.019 0.000 1.048 119 K CA 1.864 58.135 56.287 -0.027 0.000 0.927 119 K CB -0.279 32.202 32.500 -0.031 0.000 0.712 119 K HN 0.110 nan 8.250 nan 0.000 0.441 120 S N -0.178 115.505 115.700 -0.029 0.000 2.356 120 S HA -0.106 4.367 4.470 0.004 0.000 0.223 120 S C 1.937 176.551 174.600 0.022 0.000 1.032 120 S CA 1.786 59.972 58.200 -0.024 0.000 1.005 120 S CB -0.289 62.877 63.200 -0.056 0.000 0.867 120 S HN 0.428 nan 8.310 nan 0.000 0.449 121 S N 0.695 116.410 115.700 0.024 0.000 2.368 121 S HA -0.065 4.407 4.470 0.004 0.000 0.225 121 S C 1.898 176.601 174.600 0.171 0.000 1.030 121 S CA 1.386 59.683 58.200 0.162 0.000 0.999 121 S CB -0.508 62.768 63.200 0.127 0.000 0.844 121 S HN 0.417 nan 8.310 nan 0.000 0.459 122 V N 2.350 122.302 119.914 0.063 0.000 2.307 122 V HA -0.164 3.958 4.120 0.004 0.000 0.245 122 V C 2.075 178.184 176.094 0.025 0.000 1.045 122 V CA 1.781 64.096 62.300 0.024 0.000 1.024 122 V CB -0.684 31.134 31.823 -0.009 0.000 0.651 122 V HN 0.364 nan 8.190 nan 0.000 0.449 123 D N -0.015 120.401 120.400 0.027 0.000 2.117 123 D HA -0.124 4.518 4.640 0.004 0.000 0.197 123 D C 2.156 178.485 176.300 0.049 0.000 0.987 123 D CA 1.262 55.275 54.000 0.021 0.000 0.829 123 D CB -0.310 40.490 40.800 0.000 0.000 0.961 123 D HN 0.312 nan 8.370 nan 0.000 0.460 124 V N 0.920 120.894 119.914 0.100 0.000 2.358 124 V HA -0.170 3.953 4.120 0.004 0.000 0.246 124 V C 2.630 178.751 176.094 0.045 0.000 1.047 124 V CA 0.980 63.371 62.300 0.151 0.000 1.035 124 V CB -0.413 31.592 31.823 0.303 0.000 0.658 124 V HN 0.179 nan 8.190 nan 0.000 0.452 125 L N -0.233 121.001 121.223 0.019 0.000 2.131 125 L HA -0.175 4.167 4.340 0.004 0.000 0.210 125 L C 2.596 179.408 176.870 -0.096 0.000 1.092 125 L CA 1.814 56.573 54.840 -0.135 0.000 0.759 125 L CB -0.846 41.132 42.059 -0.135 0.000 0.903 125 L HN 0.366 nan 8.230 nan 0.000 0.435 126 T N -1.153 113.380 114.554 -0.035 0.000 2.821 126 T HA -0.229 4.124 4.350 0.004 0.000 0.267 126 T C 1.758 176.453 174.700 -0.009 0.000 1.046 126 T CA 1.482 63.572 62.100 -0.017 0.000 1.139 126 T CB -0.067 68.799 68.868 -0.003 0.000 0.871 126 T HN 0.406 nan 8.240 nan 0.000 0.454 127 E N 0.753 120.952 120.200 -0.001 0.000 2.072 127 E HA -0.075 4.277 4.350 0.004 0.000 0.191 127 E C 2.087 178.673 176.600 -0.025 0.000 0.985 127 E CA 0.762 57.174 56.400 0.020 0.000 0.801 127 E CB -0.213 29.531 29.700 0.074 0.000 0.750 127 E HN 0.434 nan 8.360 nan 0.000 0.452 128 L N 0.446 121.577 121.223 -0.153 0.000 2.093 128 L HA -0.142 4.201 4.340 0.004 0.000 0.208 128 L C 2.801 179.603 176.870 -0.113 0.000 1.085 128 L CA 1.123 55.735 54.840 -0.380 0.000 0.755 128 L CB -0.545 41.013 42.059 -0.835 0.000 0.904 128 L HN 0.195 nan 8.230 nan 0.000 0.435 129 S N -0.044 115.621 115.700 -0.060 0.000 2.359 129 S HA -0.226 4.247 4.470 0.004 0.000 0.224 129 S C 1.665 176.320 174.600 0.092 0.000 1.035 129 S CA 1.777 60.002 58.200 0.041 0.000 1.018 129 S CB -0.235 62.979 63.200 0.023 0.000 0.876 129 S HN 0.398 nan 8.310 nan 0.000 0.448 130 D N 1.157 121.599 120.400 0.071 0.000 2.123 130 D HA -0.073 4.570 4.640 0.004 0.000 0.196 130 D C 1.886 178.267 176.300 0.134 0.000 0.992 130 D CA 1.287 55.338 54.000 0.086 0.000 0.833 130 D CB -0.425 40.415 40.800 0.067 0.000 0.954 130 D HN 0.488 nan 8.370 nan 0.000 0.455 131 I N 0.883 121.562 120.570 0.180 0.000 2.315 131 I HA -0.209 3.964 4.170 0.004 0.000 0.248 131 I C 2.397 178.722 176.117 0.348 0.000 1.117 131 I CA 0.895 62.356 61.300 0.269 0.000 1.404 131 I CB -0.127 38.082 38.000 0.347 0.000 1.071 131 I HN -0.077 nan 8.210 nan 0.000 0.419 132 A N 0.196 123.236 122.820 0.367 0.000 1.968 132 A HA -0.133 4.190 4.320 0.004 0.000 0.217 132 A C 2.162 179.899 177.584 0.256 0.000 1.169 132 A CA 0.946 53.181 52.037 0.330 0.000 0.638 132 A CB -0.310 18.898 19.000 0.347 0.000 0.812 132 A HN 0.305 nan 8.150 nan 0.000 0.446 133 E N 0.186 120.493 120.200 0.179 0.000 2.086 133 E HA -0.207 4.145 4.350 0.004 0.000 0.205 133 E C -0.394 176.247 176.600 0.068 0.000 1.027 133 E CA 1.983 58.447 56.400 0.106 0.000 0.830 133 E CB -1.732 28.013 29.700 0.076 0.000 0.751 133 E HN 0.584 nan 8.360 nan 0.000 0.456 134 P HA -0.141 nan 4.420 nan 0.000 0.225 134 P C 0.898 178.070 177.300 -0.213 0.000 1.148 134 P CA 1.257 64.291 63.100 -0.109 0.000 0.779 134 P CB -0.203 31.389 31.700 -0.179 0.000 0.780 135 Y N -0.594 119.699 120.300 -0.012 0.000 2.478 135 Y HA 0.337 4.889 4.550 0.004 0.000 0.261 135 Y C 2.052 177.925 175.900 -0.045 0.000 1.127 135 Y CA 0.680 58.759 58.100 -0.035 0.000 1.288 135 Y CB -0.410 38.016 38.460 -0.058 0.000 1.084 135 Y HN 0.031 nan 8.280 nan 0.000 0.530 136 G N 0.727 109.586 108.800 0.098 0.000 2.168 136 G HA2 -0.276 3.687 3.960 0.004 0.000 0.257 136 G HA3 -0.276 3.687 3.960 0.004 0.000 0.257 136 G C -0.081 174.815 174.900 -0.007 0.000 0.997 136 G CA 0.332 45.448 45.100 0.026 0.000 0.708 136 G HN 0.138 nan 8.290 nan 0.000 0.520 137 V N 0.245 120.181 119.914 0.037 0.000 2.686 137 V HA 0.497 4.619 4.120 0.004 0.000 0.295 137 V C 0.688 176.797 176.094 0.027 0.000 1.057 137 V CA -0.227 62.059 62.300 -0.024 0.000 1.012 137 V CB 1.651 33.453 31.823 -0.036 0.000 1.006 137 V HN 0.325 nan 8.190 nan 0.000 0.477 138 K N 3.853 124.240 120.400 -0.023 0.000 2.156 138 K HA 0.675 4.998 4.320 0.004 0.000 0.254 138 K C -1.130 175.695 176.600 0.375 0.000 0.950 138 K CA -0.630 55.748 56.287 0.151 0.000 0.849 138 K CB 2.136 34.619 32.500 -0.027 0.000 1.100 138 K HN 0.462 nan 8.250 nan 0.000 0.434 139 I N 1.685 122.507 120.570 0.421 0.000 2.377 139 I HA 0.316 4.488 4.170 0.004 0.000 0.293 139 I C -0.381 175.917 176.117 0.303 0.000 0.987 139 I CA -0.591 60.892 61.300 0.304 0.000 1.185 139 I CB 1.832 39.886 38.000 0.091 0.000 1.341 139 I HN 0.570 nan 8.210 nan 0.000 0.455 140 A N 6.896 129.834 122.820 0.196 0.000 2.285 140 A HA 0.596 4.918 4.320 0.004 0.000 0.310 140 A C -0.821 176.728 177.584 -0.058 0.000 1.266 140 A CA -0.540 51.520 52.037 0.039 0.000 0.832 140 A CB 0.783 19.793 19.000 0.016 0.000 1.163 140 A HN 0.636 nan 8.150 nan 0.000 0.499 141 L N 2.300 123.457 121.223 -0.110 0.000 2.369 141 L HA 0.355 4.698 4.340 0.004 0.000 0.279 141 L C 0.364 177.245 176.870 0.018 0.000 1.108 141 L CA 0.378 55.183 54.840 -0.059 0.000 0.852 141 L CB 0.512 42.538 42.059 -0.055 0.000 1.169 141 L HN 0.712 nan 8.230 nan 0.000 0.452 142 E N 6.016 126.232 120.200 0.025 0.000 2.028 142 E HA 0.228 4.580 4.350 0.004 0.000 0.266 142 E C -0.875 175.713 176.600 -0.021 0.000 0.962 142 E CA -0.813 55.567 56.400 -0.034 0.000 0.784 142 E CB 0.235 29.904 29.700 -0.051 0.000 1.114 142 E HN 0.520 nan 8.360 nan 0.000 0.414 143 F N 2.216 122.176 119.950 0.018 0.000 2.506 143 F HA 0.378 4.908 4.527 0.005 0.000 0.351 143 F C -0.633 175.074 175.800 -0.156 0.000 1.136 143 F CA -0.961 57.028 58.000 -0.018 0.000 1.298 143 F CB 0.406 39.407 39.000 0.002 0.000 1.145 143 F HN -0.026 nan 8.300 nan 0.000 0.593 144 V N 2.837 122.637 119.914 -0.190 0.000 2.384 144 V HA 0.461 4.584 4.120 0.004 0.000 0.287 144 V C 0.732 176.783 176.094 -0.072 0.000 1.020 144 V CA -0.635 61.308 62.300 -0.596 0.000 0.850 144 V CB 1.277 32.882 31.823 -0.362 0.000 0.987 144 V HN 1.139 nan 8.190 nan 0.000 0.436 145 G N 3.433 112.307 108.800 0.122 0.000 3.197 145 G HA2 0.114 4.076 3.960 0.004 0.000 0.257 145 G HA3 0.114 4.076 3.960 0.004 0.000 0.257 145 G C 0.120 175.151 174.900 0.219 0.000 0.835 145 G CA 0.068 45.309 45.100 0.234 0.000 2.001 145 G HN 0.695 nan 8.290 nan 0.000 0.625 146 H N 1.439 120.561 119.070 0.088 0.000 2.637 146 H HA 0.327 4.885 4.556 0.004 0.000 0.363 146 H C -1.896 173.442 175.328 0.016 0.000 1.131 146 H CA -1.881 54.209 56.048 0.070 0.000 1.183 146 H CB 3.287 33.093 29.762 0.074 0.000 1.637 146 H HN 0.059 nan 8.280 nan 0.000 0.531 147 P HA -0.082 nan 4.420 nan 0.000 0.228 147 P C 0.374 177.741 177.300 0.112 0.000 1.151 147 P CA 1.015 64.109 63.100 -0.012 0.000 0.770 147 P CB 0.454 32.066 31.700 -0.147 0.000 0.786 148 Q N -1.669 118.360 119.800 0.382 0.000 2.219 148 Q HA 0.132 4.475 4.340 0.004 0.000 0.209 148 Q C 0.270 176.279 176.000 0.014 0.000 0.854 148 Q CA -0.274 55.617 55.803 0.148 0.000 0.960 148 Q CB 0.388 29.190 28.738 0.107 0.000 1.116 148 Q HN 0.162 nan 8.270 nan 0.000 0.500 149 C N 1.615 120.953 119.300 0.063 0.000 2.307 149 C HA 0.191 4.654 4.460 0.004 0.000 0.340 149 C C 2.196 177.173 174.990 -0.021 0.000 1.275 149 C CA -0.032 58.978 59.018 -0.013 0.000 1.811 149 C CB 0.386 28.143 27.740 0.028 0.000 2.372 149 C HN 0.658 nan 8.230 nan 0.000 0.531 150 T N 2.543 117.055 114.554 -0.070 0.000 2.849 150 T HA -0.095 4.257 4.350 0.004 0.000 0.270 150 T C 0.479 175.150 174.700 -0.048 0.000 1.066 150 T CA 1.219 63.273 62.100 -0.077 0.000 1.130 150 T CB -0.291 68.502 68.868 -0.125 0.000 0.864 150 T HN 0.553 nan 8.240 nan 0.000 0.481 151 V N 3.527 123.432 119.914 -0.015 0.000 2.340 151 V HA 0.406 4.528 4.120 0.004 0.000 0.277 151 V C -0.105 176.040 176.094 0.087 0.000 1.017 151 V CA -0.859 61.452 62.300 0.018 0.000 0.820 151 V CB 0.989 32.840 31.823 0.048 0.000 1.028 151 V HN 0.601 nan 8.190 nan 0.000 0.436 152 N N 1.587 120.325 118.700 0.063 0.000 2.177 152 N HA 0.100 4.842 4.740 0.004 0.000 0.218 152 N C 0.246 175.837 175.510 0.135 0.000 1.182 152 N CA 0.040 53.173 53.050 0.137 0.000 0.882 152 N CB 0.914 39.453 38.487 0.087 0.000 1.052 152 N HN 0.601 nan 8.380 nan 0.000 0.519 153 T N -4.692 109.821 114.554 -0.068 0.000 2.906 153 T HA 0.378 4.731 4.350 0.004 0.000 0.295 153 T C 0.248 174.507 174.700 -0.735 0.000 1.075 153 T CA -0.895 61.041 62.100 -0.274 0.000 1.005 153 T CB 1.059 69.801 68.868 -0.209 0.000 1.136 153 T HN -0.089 nan 8.240 nan 0.000 0.498 154 F N 1.420 120.754 119.950 -1.026 0.000 2.069 154 F HA -0.031 4.498 4.527 0.004 0.000 0.298 154 F C 2.353 177.863 175.800 -0.483 0.000 1.113 154 F CA 2.087 59.478 58.000 -1.015 0.000 1.214 154 F CB -0.202 38.493 39.000 -0.509 0.000 0.978 154 F HN 0.786 nan 8.300 nan 0.000 0.474 155 E N 0.194 120.254 120.200 -0.235 0.000 2.110 155 E HA -0.274 4.079 4.350 0.004 0.000 0.193 155 E C 2.268 178.747 176.600 -0.203 0.000 0.988 155 E CA 1.600 57.905 56.400 -0.158 0.000 0.804 155 E CB -0.438 29.242 29.700 -0.033 0.000 0.745 155 E HN 0.654 nan 8.360 nan 0.000 0.458 156 Q N -0.562 119.100 119.800 -0.229 0.000 2.050 156 Q HA -0.167 4.176 4.340 0.004 0.000 0.202 156 Q C 2.060 177.940 176.000 -0.201 0.000 0.980 156 Q CA 1.629 57.327 55.803 -0.176 0.000 0.840 156 Q CB -0.248 28.403 28.738 -0.146 0.000 0.898 156 Q HN 0.325 nan 8.270 nan 0.000 0.424 157 A N -0.106 122.530 122.820 -0.307 0.000 1.902 157 A HA -0.204 4.119 4.320 0.004 0.000 0.217 157 A C 1.894 179.310 177.584 -0.279 0.000 1.181 157 A CA 1.341 53.227 52.037 -0.251 0.000 0.623 157 A CB -1.012 17.819 19.000 -0.282 0.000 0.818 157 A HN 0.666 nan 8.150 nan 0.000 0.443 158 Y N 0.485 120.430 120.300 -0.591 0.000 2.200 158 Y HA -0.172 4.381 4.550 0.005 0.000 0.290 158 Y C 2.329 178.060 175.900 -0.283 0.000 1.137 158 Y CA 2.050 59.832 58.100 -0.530 0.000 1.163 158 Y CB -0.266 37.741 38.460 -0.755 0.000 0.988 158 Y HN 0.535 nan 8.280 nan 0.000 0.518 159 E N 0.014 120.100 120.200 -0.191 0.000 2.077 159 E HA -0.216 4.136 4.350 0.004 0.000 0.193 159 E C 2.137 178.620 176.600 -0.194 0.000 0.989 159 E CA 1.708 58.004 56.400 -0.173 0.000 0.800 159 E CB -0.336 29.308 29.700 -0.093 0.000 0.746 159 E HN 0.600 nan 8.360 nan 0.000 0.452 160 I N 0.213 120.682 120.570 -0.168 0.000 2.179 160 I HA -0.261 3.912 4.170 0.004 0.000 0.242 160 I C 2.363 178.384 176.117 -0.161 0.000 1.088 160 I CA 0.764 61.990 61.300 -0.123 0.000 1.357 160 I CB -0.148 37.813 38.000 -0.064 0.000 1.051 160 I HN 0.075 nan 8.210 nan 0.000 0.409 161 V N 0.919 120.693 119.914 -0.233 0.000 2.343 161 V HA -0.293 3.830 4.120 0.004 0.000 0.247 161 V C 2.148 178.065 176.094 -0.295 0.000 1.051 161 V CA 2.273 64.415 62.300 -0.263 0.000 1.036 161 V CB -0.875 30.756 31.823 -0.321 0.000 0.654 161 V HN 0.458 nan 8.190 nan 0.000 0.451 162 N N -0.162 118.283 118.700 -0.424 0.000 2.244 162 N HA -0.144 4.599 4.740 0.004 0.000 0.183 162 N C 1.762 177.153 175.510 -0.198 0.000 1.016 162 N CA 1.806 54.635 53.050 -0.368 0.000 0.866 162 N CB -0.157 38.044 38.487 -0.477 0.000 0.980 162 N HN 0.445 nan 8.380 nan 0.000 0.430 163 T N -0.856 113.597 114.554 -0.167 0.000 2.857 163 T HA -0.015 4.337 4.350 0.004 0.000 0.266 163 T C 1.893 176.545 174.700 -0.079 0.000 1.048 163 T CA 0.740 62.779 62.100 -0.102 0.000 1.139 163 T CB -0.178 68.639 68.868 -0.085 0.000 0.874 163 T HN -0.007 nan 8.240 nan 0.000 0.455 164 V N 1.694 121.556 119.914 -0.088 0.000 2.407 164 V HA -0.098 4.025 4.120 0.004 0.000 0.248 164 V C 1.217 177.281 176.094 -0.049 0.000 1.055 164 V CA 1.118 63.381 62.300 -0.061 0.000 1.049 164 V CB -0.999 30.783 31.823 -0.069 0.000 0.662 164 V HN 0.684 nan 8.190 nan 0.000 0.455 165 N N 0.856 119.516 118.700 -0.067 0.000 2.688 165 N HA -0.204 4.538 4.740 0.004 0.000 0.258 165 N C -0.374 175.131 175.510 -0.008 0.000 1.016 165 N CA 0.419 53.443 53.050 -0.043 0.000 0.747 165 N CB -0.503 37.963 38.487 -0.036 0.000 0.895 165 N HN 0.335 nan 8.380 nan 0.000 0.543 166 R N 0.411 120.915 120.500 0.006 0.000 2.621 166 R HA 0.237 4.580 4.340 0.004 0.000 0.292 166 R C 0.352 176.710 176.300 0.096 0.000 0.969 166 R CA -0.704 55.422 56.100 0.044 0.000 0.887 166 R CB 1.138 31.463 30.300 0.042 0.000 1.180 166 R HN 0.127 nan 8.270 nan 0.000 0.450 167 D N 1.034 121.500 120.400 0.110 0.000 2.263 167 D HA -0.141 4.502 4.640 0.004 0.000 0.208 167 D C 1.013 177.465 176.300 0.254 0.000 0.971 167 D CA 1.303 55.401 54.000 0.163 0.000 0.867 167 D CB 0.246 41.109 40.800 0.106 0.000 0.929 167 D HN 0.496 nan 8.370 nan 0.000 0.492 168 N N -0.063 118.765 118.700 0.213 0.000 2.276 168 N HA -0.005 4.737 4.740 0.004 0.000 0.212 168 N C -0.681 175.061 175.510 0.387 0.000 1.127 168 N CA -0.085 53.122 53.050 0.262 0.000 0.834 168 N CB 0.372 38.949 38.487 0.150 0.000 1.014 168 N HN -0.148 nan 8.380 nan 0.000 0.491 169 V N -0.130 119.986 119.914 0.337 0.000 2.443 169 V HA 0.838 4.961 4.120 0.004 0.000 0.293 169 V C 0.375 176.348 176.094 -0.201 0.000 1.021 169 V CA -0.545 61.827 62.300 0.120 0.000 0.848 169 V CB 1.077 32.894 31.823 -0.009 0.000 0.998 169 V HN 0.429 nan 8.190 nan 0.000 0.424 170 G N 3.954 112.318 108.800 -0.727 0.000 3.058 170 G HA2 0.818 4.781 3.960 0.004 0.000 0.282 170 G HA3 0.818 4.781 3.960 0.004 0.000 0.282 170 G C -1.558 172.895 174.900 -0.744 0.000 1.248 170 G CA -0.721 43.555 45.100 -1.373 0.000 0.822 170 G HN 0.507 nan 8.290 nan 0.000 0.579 171 L N -0.487 120.375 121.223 -0.601 0.000 2.323 171 L HA 0.672 5.015 4.340 0.004 0.000 0.265 171 L C -0.673 176.109 176.870 -0.146 0.000 1.012 171 L CA -1.155 53.556 54.840 -0.214 0.000 0.820 171 L CB 2.472 44.519 42.059 -0.021 0.000 1.334 171 L HN 0.196 nan 8.230 nan 0.000 0.427 172 V N 2.757 122.623 119.914 -0.079 0.000 2.357 172 V HA 0.283 4.406 4.120 0.004 0.000 0.284 172 V C -0.436 175.622 176.094 -0.059 0.000 1.018 172 V CA -0.475 61.720 62.300 -0.175 0.000 0.841 172 V CB 1.649 33.284 31.823 -0.314 0.000 0.991 172 V HN 0.386 nan 8.190 nan 0.000 0.437 173 L N 5.447 126.671 121.223 0.001 0.000 2.255 173 L HA 0.541 4.884 4.340 0.004 0.000 0.289 173 L C -0.232 176.724 176.870 0.143 0.000 1.046 173 L CA 0.441 55.389 54.840 0.181 0.000 0.816 173 L CB 0.922 43.067 42.059 0.143 0.000 1.197 173 L HN 0.624 nan 8.230 nan 0.000 0.427 174 D N 2.747 123.188 120.400 0.069 0.000 2.349 174 D HA 0.172 4.815 4.640 0.004 0.000 0.232 174 D C 0.574 177.019 176.300 0.241 0.000 1.071 174 D CA -0.123 53.951 54.000 0.123 0.000 0.832 174 D CB 1.944 42.833 40.800 0.149 0.000 1.086 174 D HN 0.656 nan 8.370 nan 0.000 0.504 175 S N 2.957 118.843 115.700 0.309 0.000 2.374 175 S HA -0.204 4.269 4.470 0.004 0.000 0.227 175 S C 1.578 176.451 174.600 0.456 0.000 1.037 175 S CA 0.905 59.392 58.200 0.478 0.000 1.024 175 S CB -0.328 63.176 63.200 0.507 0.000 0.861 175 S HN 0.679 nan 8.310 nan 0.000 0.456 176 F N 2.309 122.344 119.950 0.142 0.000 2.102 176 F HA -0.188 4.342 4.527 0.005 0.000 0.298 176 F C 2.419 178.332 175.800 0.188 0.000 1.105 176 F CA 1.879 59.931 58.000 0.087 0.000 1.239 176 F CB -0.480 38.460 39.000 -0.100 0.000 0.991 176 F HN 0.263 nan 8.300 nan 0.000 0.474 177 H N -0.979 118.238 119.070 0.245 0.000 2.387 177 H HA -0.171 4.387 4.556 0.004 0.000 0.299 177 H C 2.164 177.633 175.328 0.235 0.000 1.090 177 H CA 1.719 57.821 56.048 0.090 0.000 1.332 177 H CB -1.141 28.550 29.762 -0.118 0.000 1.386 177 H HN 0.421 nan 8.280 nan 0.000 0.516 178 F N 1.113 121.274 119.950 0.350 0.000 2.102 178 F HA -0.222 4.307 4.527 0.003 0.000 0.298 178 F C 2.925 178.879 175.800 0.257 0.000 1.105 178 F CA 1.728 59.976 58.000 0.413 0.000 1.239 178 F CB -0.240 38.886 39.000 0.209 0.000 0.991 178 F HN 0.223 nan 8.300 nan 0.000 0.474 179 H N 0.505 119.803 119.070 0.379 0.000 2.395 179 H HA 0.152 4.711 4.556 0.004 0.000 0.299 179 H C 1.249 176.557 175.328 -0.033 0.000 1.070 179 H CA 0.811 56.976 56.048 0.196 0.000 1.356 179 H CB -0.609 29.262 29.762 0.182 0.000 1.401 179 H HN 0.285 nan 8.280 nan 0.000 0.524 183 S N 0.757 116.194 115.700 -0.439 0.000 2.568 183 S HA 0.202 4.675 4.470 0.004 0.000 0.282 183 S C 0.485 174.767 174.600 -0.531 0.000 1.338 183 S CA -0.193 57.566 58.200 -0.735 0.000 1.045 183 S CB 1.009 63.237 63.200 -1.620 0.000 0.873 183 S HN 0.468 nan 8.310 nan 0.000 0.516 184 N N 1.452 119.988 118.700 -0.273 0.000 2.422 184 N HA 0.104 4.847 4.740 0.004 0.000 0.264 184 N C 0.772 176.375 175.510 0.155 0.000 1.063 184 N CA -0.341 52.692 53.050 -0.028 0.000 0.959 184 N CB 0.602 39.074 38.487 -0.024 0.000 1.087 184 N HN 0.547 nan 8.380 nan 0.000 0.483 185 I N 3.497 124.214 120.570 0.244 0.000 2.335 185 I HA -0.199 3.974 4.170 0.004 0.000 0.251 185 I C 1.704 177.835 176.117 0.023 0.000 1.129 185 I CA 1.500 62.904 61.300 0.173 0.000 1.402 185 I CB 0.060 38.119 38.000 0.098 0.000 1.069 185 I HN 0.548 nan 8.210 nan 0.000 0.424 186 E N 0.170 120.385 120.200 0.024 0.000 2.204 186 E HA -0.143 4.210 4.350 0.004 0.000 0.195 186 E C 2.339 178.924 176.600 -0.024 0.000 0.990 186 E CA 1.268 57.663 56.400 -0.007 0.000 0.821 186 E CB -0.367 29.335 29.700 0.004 0.000 0.750 186 E HN 0.502 nan 8.360 nan 0.000 0.477 187 S N 1.037 116.734 115.700 -0.005 0.000 2.383 187 S HA -0.123 4.350 4.470 0.004 0.000 0.227 187 S C 1.894 176.436 174.600 -0.098 0.000 1.026 187 S CA 0.649 58.861 58.200 0.019 0.000 0.981 187 S CB -0.140 63.142 63.200 0.137 0.000 0.818 187 S HN 0.146 nan 8.310 nan 0.000 0.472 188 L N 1.967 122.991 121.223 -0.333 0.000 2.072 188 L HA 0.071 4.414 4.340 0.004 0.000 0.205 188 L C 1.852 178.540 176.870 -0.304 0.000 1.079 188 L CA 1.749 56.210 54.840 -0.631 0.000 0.752 188 L CB -0.518 41.060 42.059 -0.802 0.000 0.906 188 L HN 0.066 nan 8.230 nan 0.000 0.436 189 K N -0.674 119.611 120.400 -0.192 0.000 2.152 189 K HA -0.172 4.151 4.320 0.004 0.000 0.206 189 K C 1.781 178.338 176.600 -0.070 0.000 1.048 189 K CA 1.641 57.861 56.287 -0.110 0.000 0.933 189 K CB -0.142 32.316 32.500 -0.070 0.000 0.721 189 K HN 0.545 nan 8.250 nan 0.000 0.447 190 Q N -0.095 119.663 119.800 -0.069 0.000 2.360 190 Q HA 0.167 4.510 4.340 0.004 0.000 0.202 190 Q C -0.016 175.954 176.000 -0.049 0.000 0.915 190 Q CA -0.369 55.414 55.803 -0.033 0.000 0.943 190 Q CB 0.769 29.501 28.738 -0.011 0.000 1.064 190 Q HN 0.176 nan 8.270 nan 0.000 0.511 191 A N 1.218 123.965 122.820 -0.122 0.000 2.286 191 A HA 0.146 4.468 4.320 0.004 0.000 0.286 191 A C -0.362 177.244 177.584 0.037 0.000 1.097 191 A CA -0.559 51.359 52.037 -0.199 0.000 0.821 191 A CB 0.527 19.326 19.000 -0.334 0.000 1.076 191 A HN 0.058 nan 8.150 nan 0.000 0.490 192 D N 1.444 121.970 120.400 0.209 0.000 2.336 192 D HA 0.256 4.899 4.640 0.004 0.000 0.249 192 D C 1.471 177.905 176.300 0.224 0.000 1.213 192 D CA 0.733 54.867 54.000 0.223 0.000 0.870 192 D CB 1.035 41.993 40.800 0.263 0.000 1.076 192 D HN 0.515 nan 8.370 nan 0.000 0.483 193 G N 4.371 113.284 108.800 0.188 0.000 2.485 193 G HA2 -0.270 3.693 3.960 0.004 0.000 0.221 193 G HA3 -0.270 3.693 3.960 0.004 0.000 0.221 193 G C 1.434 176.516 174.900 0.304 0.000 1.115 193 G CA 0.430 45.670 45.100 0.234 0.000 0.751 193 G HN 0.434 nan 8.290 nan 0.000 0.567 194 K N 0.576 121.135 120.400 0.265 0.000 2.362 194 K HA 0.010 4.333 4.320 0.004 0.000 0.200 194 K C 1.958 178.779 176.600 0.369 0.000 1.046 194 K CA 0.580 57.047 56.287 0.299 0.000 0.952 194 K CB -0.045 32.592 32.500 0.228 0.000 0.753 194 K HN 0.343 nan 8.250 nan 0.000 0.466 195 K N 0.501 121.065 120.400 0.274 0.000 2.444 195 K HA 0.117 4.440 4.320 0.004 0.000 0.193 195 K C 0.197 176.790 176.600 -0.012 0.000 1.024 195 K CA 0.134 56.494 56.287 0.121 0.000 1.077 195 K CB 0.393 32.970 32.500 0.129 0.000 0.833 195 K HN -0.046 nan 8.250 nan 0.000 0.517 196 I N 1.633 122.312 120.570 0.181 0.000 2.297 196 I HA 0.064 4.236 4.170 0.004 0.000 0.291 196 I C 0.559 176.891 176.117 0.358 0.000 1.033 196 I CA -0.203 61.138 61.300 0.069 0.000 1.253 196 I CB 0.252 38.162 38.000 -0.149 0.000 1.396 196 I HN -0.045 nan 8.210 nan 0.000 0.476 197 F N 5.825 125.776 119.950 0.002 0.000 2.262 197 F HA 0.281 4.810 4.527 0.004 0.000 0.292 197 F C 1.038 176.751 175.800 -0.145 0.000 1.081 197 F CA 0.380 58.329 58.000 -0.086 0.000 1.355 197 F CB 0.006 38.773 39.000 -0.388 0.000 1.069 197 F HN 0.209 nan 8.300 nan 0.000 0.506 198 I N -1.180 119.383 120.570 -0.011 0.000 2.686 198 I HA 0.190 4.362 4.170 0.004 0.000 0.295 198 I C -1.531 174.559 176.117 -0.045 0.000 1.114 198 I CA -1.158 60.131 61.300 -0.019 0.000 1.038 198 I CB 2.796 40.691 38.000 -0.175 0.000 1.238 198 I HN -0.231 nan 8.210 nan 0.000 0.420 199 Y N 5.276 125.552 120.300 -0.040 0.000 2.334 199 Y HA 0.439 4.992 4.550 0.006 0.000 0.336 199 Y C -0.846 175.140 175.900 0.144 0.000 0.960 199 Y CA -0.699 57.351 58.100 -0.083 0.000 1.164 199 Y CB 0.668 39.077 38.460 -0.085 0.000 1.155 199 Y HN 0.472 nan 8.280 nan 0.000 0.478 200 H N 7.257 126.108 119.070 -0.364 0.000 2.594 200 H HA 0.389 4.948 4.556 0.004 0.000 0.304 200 H C -0.562 174.365 175.328 -0.668 0.000 1.068 200 H CA -0.672 55.146 56.048 -0.383 0.000 1.308 200 H CB 1.617 31.293 29.762 -0.144 0.000 1.409 200 H HN 0.670 nan 8.280 nan 0.000 0.460 201 I N 3.891 124.152 120.570 -0.516 0.000 2.498 201 I HA 0.164 4.337 4.170 0.004 0.000 0.301 201 I C -0.916 175.144 176.117 -0.095 0.000 0.984 201 I CA -0.215 60.857 61.300 -0.380 0.000 1.204 201 I CB 0.958 38.806 38.000 -0.253 0.000 1.362 201 I HN 0.850 nan 8.210 nan 0.000 0.471 202 D N 4.270 124.674 120.400 0.008 0.000 3.024 202 D HA 0.421 5.063 4.640 0.004 0.000 0.354 202 D C -1.590 174.762 176.300 0.087 0.000 1.431 202 D CA -0.549 53.479 54.000 0.047 0.000 0.842 202 D CB 0.522 41.321 40.800 -0.002 0.000 1.437 202 D HN 0.339 nan 8.370 nan 0.000 0.507 203 D N -2.174 118.272 120.400 0.077 0.000 2.838 203 D HA 0.710 5.353 4.640 0.004 0.000 0.334 203 D C -1.488 174.857 176.300 0.075 0.000 1.315 203 D CA -0.127 53.911 54.000 0.062 0.000 0.917 203 D CB 2.125 42.954 40.800 0.048 0.000 1.435 203 D HN 0.480 nan 8.370 nan 0.000 0.517 204 T N -0.604 113.959 114.554 0.015 0.000 2.830 204 T HA 0.319 4.672 4.350 0.004 0.000 0.322 204 T C -1.426 173.223 174.700 -0.084 0.000 1.501 204 T CA -0.498 61.626 62.100 0.040 0.000 1.036 204 T CB 1.097 70.134 68.868 0.282 0.000 1.379 204 T HN 0.259 nan 8.240 nan 0.000 0.493 205 E N 1.321 121.433 120.200 -0.148 0.000 2.404 205 E HA 0.105 4.457 4.350 0.004 0.000 0.261 205 E C -0.504 175.820 176.600 -0.461 0.000 1.074 205 E CA -0.246 55.921 56.400 -0.388 0.000 0.917 205 E CB 0.483 29.797 29.700 -0.643 0.000 0.965 205 E HN 0.471 nan 8.360 nan 0.000 0.433 206 D N 2.043 122.164 120.400 -0.466 0.000 3.032 206 D HA 0.062 4.705 4.640 0.004 0.000 0.241 206 D C -1.030 175.146 176.300 -0.206 0.000 1.196 206 D CA -0.019 53.831 54.000 -0.249 0.000 0.927 206 D CB -0.546 40.174 40.800 -0.133 0.000 1.129 206 D HN 0.150 nan 8.370 nan 0.000 0.458 207 F N 0.494 120.483 119.950 0.065 0.000 2.370 207 F HA 0.408 4.937 4.527 0.004 0.000 0.324 207 F C -1.395 174.433 175.800 0.046 0.000 1.116 207 F CA -2.759 55.246 58.000 0.007 0.000 1.123 207 F CB -0.186 38.838 39.000 0.040 0.000 1.238 207 F HN -0.004 nan 8.300 nan 0.000 0.536 208 P HA 0.088 nan 4.420 nan 0.000 0.272 208 P C -0.316 177.152 177.300 0.280 0.000 1.230 208 P CA -0.432 62.772 63.100 0.173 0.000 0.788 208 P CB 0.292 32.058 31.700 0.109 0.000 0.949 209 I N -1.193 119.466 120.570 0.148 0.000 2.813 209 I HA 0.263 4.436 4.170 0.004 0.000 0.287 209 I C 1.188 177.380 176.117 0.126 0.000 1.196 209 I CA 0.642 61.992 61.300 0.083 0.000 1.421 209 I CB -1.083 36.902 38.000 -0.025 0.000 1.365 209 I HN 0.780 nan 8.210 nan 0.000 0.591 210 G N 4.628 113.444 108.800 0.027 0.000 2.345 210 G HA2 -0.310 3.653 3.960 0.004 0.000 0.218 210 G HA3 -0.310 3.653 3.960 0.004 0.000 0.218 210 G C 0.459 175.237 174.900 -0.203 0.000 1.058 210 G CA 0.413 45.441 45.100 -0.120 0.000 0.632 210 G HN 0.608 nan 8.290 nan 0.000 0.508 211 F N 1.453 121.383 119.950 -0.033 0.000 2.473 211 F HA 0.474 5.004 4.527 0.004 0.000 0.294 211 F C 1.662 177.472 175.800 0.017 0.000 1.103 211 F CA 0.080 58.058 58.000 -0.037 0.000 1.442 211 F CB -0.004 38.979 39.000 -0.029 0.000 1.097 211 F HN 0.075 nan 8.300 nan 0.000 0.547 212 L N 1.518 122.917 121.223 0.294 0.000 2.499 212 L HA 0.165 4.508 4.340 0.004 0.000 0.273 212 L C 0.575 177.651 176.870 0.343 0.000 1.195 212 L CA 0.031 55.091 54.840 0.366 0.000 0.882 212 L CB 0.140 42.383 42.059 0.306 0.000 1.133 212 L HN 0.145 nan 8.230 nan 0.000 0.483 213 T N -2.633 112.175 114.554 0.424 0.000 2.901 213 T HA 0.262 4.615 4.350 0.004 0.000 0.293 213 T C 0.476 175.304 174.700 0.214 0.000 1.084 213 T CA -0.921 61.380 62.100 0.334 0.000 1.008 213 T CB 1.742 70.720 68.868 0.183 0.000 1.170 213 T HN 0.437 nan 8.240 nan 0.000 0.509 214 D N 0.594 120.993 120.400 -0.003 0.000 2.221 214 D HA -0.136 4.506 4.640 0.004 0.000 0.204 214 D C 1.923 178.072 176.300 -0.251 0.000 0.982 214 D CA 1.479 55.263 54.000 -0.361 0.000 0.857 214 D CB 0.034 40.534 40.800 -0.499 0.000 0.934 214 D HN 0.921 nan 8.370 nan 0.000 0.475 215 E N 0.655 120.796 120.200 -0.098 0.000 2.409 215 E HA -0.147 4.206 4.350 0.004 0.000 0.198 215 E C 0.555 177.090 176.600 -0.109 0.000 1.024 215 E CA 0.724 57.074 56.400 -0.084 0.000 0.861 215 E CB -0.033 29.649 29.700 -0.030 0.000 0.788 215 E HN 0.131 nan 8.360 nan 0.000 0.521 216 D N 1.150 121.527 120.400 -0.037 0.000 2.355 216 D HA 0.025 4.667 4.640 0.004 0.000 0.218 216 D C 0.346 176.603 176.300 -0.072 0.000 1.004 216 D CA 0.209 54.249 54.000 0.067 0.000 0.880 216 D CB 0.009 41.025 40.800 0.359 0.000 0.911 216 D HN 0.173 nan 8.370 nan 0.000 0.528 217 R N 0.500 120.839 120.500 -0.267 0.000 2.734 217 R HA 0.284 4.626 4.340 0.004 0.000 0.266 217 R C 0.301 176.455 176.300 -0.244 0.000 1.044 217 R CA -0.006 55.927 56.100 -0.278 0.000 1.128 217 R CB 0.986 31.044 30.300 -0.404 0.000 1.010 217 R HN -0.097 nan 8.270 nan 0.000 0.461 218 V N -1.850 117.985 119.914 -0.131 0.000 3.160 218 V HA 0.468 4.590 4.120 0.004 0.000 0.310 218 V C -0.762 175.353 176.094 0.034 0.000 1.181 218 V CA -1.644 60.617 62.300 -0.066 0.000 1.047 218 V CB 1.037 32.856 31.823 -0.006 0.000 1.068 218 V HN 0.776 nan 8.190 nan 0.000 0.441 219 W N 0.629 122.047 121.300 0.195 0.000 2.293 219 W HA 0.342 5.005 4.660 0.004 0.000 0.342 219 W C -2.130 174.401 176.519 0.019 0.000 1.274 219 W CA -0.906 56.451 57.345 0.020 0.000 1.290 219 W CB -0.387 29.016 29.460 -0.095 0.000 1.176 219 W HN 0.362 nan 8.180 nan 0.000 0.570 220 P HA -0.030 nan 4.420 nan 0.000 0.261 220 P C 0.810 178.195 177.300 0.141 0.000 1.173 220 P CA 2.163 65.366 63.100 0.171 0.000 0.760 220 P CB 0.299 32.092 31.700 0.154 0.000 0.783 221 G N 3.031 111.891 108.800 0.100 0.000 2.225 221 G HA2 -0.309 3.654 3.960 0.004 0.000 0.254 221 G HA3 -0.309 3.654 3.960 0.004 0.000 0.254 221 G C 0.768 175.710 174.900 0.071 0.000 0.988 221 G CA -0.043 45.102 45.100 0.076 0.000 0.625 221 G HN 0.574 nan 8.290 nan 0.000 0.527 222 Q N 0.234 120.094 119.800 0.100 0.000 2.247 222 Q HA 0.430 4.772 4.340 0.004 0.000 0.204 222 Q C 1.432 177.461 176.000 0.048 0.000 0.872 222 Q CA 0.364 56.223 55.803 0.093 0.000 0.951 222 Q CB 0.990 29.829 28.738 0.167 0.000 1.099 222 Q HN 0.594 nan 8.270 nan 0.000 0.501 223 G N -0.304 108.509 108.800 0.021 0.000 3.217 223 G HA2 0.497 4.459 3.960 0.004 0.000 0.213 223 G HA3 0.497 4.459 3.960 0.004 0.000 0.213 223 G C -0.186 174.681 174.900 -0.056 0.000 1.294 223 G CA -0.072 45.010 45.100 -0.030 0.000 0.987 223 G HN 0.072 nan 8.290 nan 0.000 0.584 224 A N -0.923 121.834 122.820 -0.105 0.000 2.348 224 A HA 0.486 4.809 4.320 0.004 0.000 0.224 224 A C 0.839 178.337 177.584 -0.142 0.000 1.227 224 A CA -0.244 51.735 52.037 -0.097 0.000 0.885 224 A CB -0.357 18.601 19.000 -0.071 0.000 0.933 224 A HN 0.407 nan 8.150 nan 0.000 0.506 225 I N 0.849 121.277 120.570 -0.237 0.000 2.588 225 I HA 0.015 4.188 4.170 0.004 0.000 0.283 225 I C 0.065 176.083 176.117 -0.166 0.000 1.119 225 I CA -0.230 60.915 61.300 -0.259 0.000 1.419 225 I CB 0.727 38.574 38.000 -0.255 0.000 1.394 225 I HN 0.061 nan 8.210 nan 0.000 0.562 226 D N 6.931 127.243 120.400 -0.148 0.000 2.600 226 D HA 0.079 4.721 4.640 0.004 0.000 0.226 226 D C 1.152 177.236 176.300 -0.361 0.000 1.119 226 D CA 0.174 54.083 54.000 -0.152 0.000 1.051 226 D CB 0.188 40.966 40.800 -0.037 0.000 1.106 226 D HN 0.455 nan 8.370 nan 0.000 0.491 227 L N 0.964 122.014 121.223 -0.289 0.000 2.131 227 L HA -0.167 4.176 4.340 0.004 0.000 0.210 227 L C 1.673 178.428 176.870 -0.192 0.000 1.092 227 L CA 0.745 55.432 54.840 -0.255 0.000 0.759 227 L CB -0.090 41.933 42.059 -0.060 0.000 0.903 227 L HN 0.162 nan 8.230 nan 0.000 0.435 228 D N 0.357 120.686 120.400 -0.117 0.000 2.104 228 D HA -0.188 4.454 4.640 0.004 0.000 0.194 228 D C 2.239 178.406 176.300 -0.222 0.000 0.994 228 D CA 1.601 55.535 54.000 -0.111 0.000 0.830 228 D CB -0.049 40.801 40.800 0.083 0.000 0.959 228 D HN 0.320 nan 8.370 nan 0.000 0.452 229 A N 0.211 122.961 122.820 -0.118 0.000 1.902 229 A HA -0.206 4.117 4.320 0.004 0.000 0.217 229 A C 1.917 179.452 177.584 -0.082 0.000 1.181 229 A CA 1.513 53.510 52.037 -0.067 0.000 0.623 229 A CB -0.949 18.061 19.000 0.017 0.000 0.818 229 A HN 0.420 nan 8.150 nan 0.000 0.443 230 H N -0.547 118.358 119.070 -0.274 0.000 2.321 230 H HA -0.061 4.497 4.556 0.004 0.000 0.300 230 H C 2.042 177.140 175.328 -0.384 0.000 1.087 230 H CA 1.288 57.114 56.048 -0.370 0.000 1.319 230 H CB -0.141 29.448 29.762 -0.288 0.000 1.379 230 H HN 0.364 nan 8.280 nan 0.000 0.501 231 L N -0.167 120.892 121.223 -0.273 0.000 2.056 231 L HA -0.170 4.173 4.340 0.004 0.000 0.207 231 L C 2.848 179.470 176.870 -0.414 0.000 1.078 231 L CA 0.864 55.491 54.840 -0.356 0.000 0.749 231 L CB -0.339 41.350 42.059 -0.617 0.000 0.901 231 L HN 0.201 nan 8.230 nan 0.000 0.433 232 S N -0.282 115.088 115.700 -0.551 0.000 2.382 232 S HA -0.168 4.305 4.470 0.004 0.000 0.228 232 S C 2.109 176.639 174.600 -0.117 0.000 1.027 232 S CA 1.239 59.294 58.200 -0.242 0.000 0.991 232 S CB -0.054 63.088 63.200 -0.097 0.000 0.823 232 S HN 0.428 nan 8.310 nan 0.000 0.469 233 A N 1.380 124.113 122.820 -0.146 0.000 1.873 233 A HA 0.110 4.433 4.320 0.004 0.000 0.215 233 A C 2.209 179.743 177.584 -0.084 0.000 1.186 233 A CA 1.277 53.235 52.037 -0.131 0.000 0.616 233 A CB -0.813 18.054 19.000 -0.222 0.000 0.823 233 A HN 0.559 nan 8.150 nan 0.000 0.442 234 L N -0.590 120.584 121.223 -0.081 0.000 2.042 234 L HA -0.224 4.119 4.340 0.004 0.000 0.210 234 L C 2.663 179.700 176.870 0.278 0.000 1.076 234 L CA 2.019 56.895 54.840 0.060 0.000 0.749 234 L CB -0.390 41.682 42.059 0.022 0.000 0.893 234 L HN 0.471 nan 8.230 nan 0.000 0.432 235 K N 0.354 120.928 120.400 0.290 0.000 2.057 235 K HA -0.255 4.067 4.320 0.004 0.000 0.207 235 K C 2.083 178.748 176.600 0.109 0.000 1.049 235 K CA 1.694 58.102 56.287 0.202 0.000 0.931 235 K CB -0.030 32.356 32.500 -0.190 0.000 0.714 235 K HN 0.261 nan 8.250 nan 0.000 0.440 236 E N 0.910 121.140 120.200 0.050 0.000 2.110 236 E HA -0.179 4.173 4.350 0.004 0.000 0.193 236 E C 1.756 178.388 176.600 0.053 0.000 0.988 236 E CA 1.465 57.885 56.400 0.034 0.000 0.804 236 E CB -0.174 29.529 29.700 0.004 0.000 0.745 236 E HN 0.607 nan 8.360 nan 0.000 0.458 237 I N -4.105 116.507 120.570 0.069 0.000 3.793 237 I HA 0.391 4.564 4.170 0.004 0.000 0.315 237 I C 1.238 177.435 176.117 0.133 0.000 1.275 237 I CA 0.579 61.929 61.300 0.083 0.000 1.214 237 I CB 0.481 38.515 38.000 0.057 0.000 1.018 237 I HN 0.202 nan 8.210 nan 0.000 0.439 238 G N 1.526 110.422 108.800 0.160 0.000 2.176 238 G HA2 -0.308 3.655 3.960 0.004 0.000 0.232 238 G HA3 -0.308 3.655 3.960 0.004 0.000 0.232 238 G C -0.001 175.019 174.900 0.201 0.000 0.986 238 G CA -0.003 45.197 45.100 0.167 0.000 0.643 238 G HN 0.466 nan 8.290 nan 0.000 0.522 239 F N 2.267 122.283 119.950 0.112 0.000 2.399 239 F HA 0.548 5.077 4.527 0.003 0.000 0.342 239 F C 1.121 176.945 175.800 0.041 0.000 1.106 239 F CA 0.706 58.747 58.000 0.068 0.000 1.196 239 F CB 1.680 40.689 39.000 0.014 0.000 1.163 239 F HN 0.512 nan 8.300 nan 0.000 0.547 240 S N 0.893 116.014 115.700 -0.966 0.000 2.775 240 S HA 0.020 4.492 4.470 0.004 0.000 0.227 240 S C 0.302 174.488 174.600 -0.690 0.000 0.845 240 S CA 0.042 57.802 58.200 -0.732 0.000 1.407 240 S CB -1.168 61.964 63.200 -0.113 0.000 1.259 240 S HN 0.692 nan 8.310 nan 0.000 0.612 241 D N 1.753 121.590 120.400 -0.938 0.000 2.103 241 D HA 0.285 4.928 4.640 0.004 0.000 0.199 241 D C 0.731 176.931 176.300 -0.168 0.000 0.978 241 D CA 1.076 54.837 54.000 -0.398 0.000 0.829 241 D CB 0.137 40.793 40.800 -0.239 0.000 0.981 241 D HN 0.523 nan 8.370 nan 0.000 0.464 242 V N -1.264 118.585 119.914 -0.107 0.000 3.167 242 V HA 0.521 4.643 4.120 0.004 0.000 0.293 242 V C -2.066 174.216 176.094 0.314 0.000 1.379 242 V CA -0.979 61.410 62.300 0.149 0.000 1.019 242 V CB 2.242 34.178 31.823 0.187 0.000 1.115 242 V HN 0.088 nan 8.190 nan 0.000 0.442 243 V N 4.238 124.313 119.914 0.270 0.000 2.577 243 V HA 0.861 4.984 4.120 0.004 0.000 0.303 243 V C -0.577 175.630 176.094 0.188 0.000 1.042 243 V CA 0.391 62.857 62.300 0.276 0.000 0.872 243 V CB 2.095 34.092 31.823 0.290 0.000 0.998 243 V HN 1.198 nan 8.190 nan 0.000 0.423 244 S N 4.689 120.461 115.700 0.120 0.000 2.473 244 S HA 0.610 5.083 4.470 0.004 0.000 0.307 244 S C -0.952 173.615 174.600 -0.055 0.000 1.094 244 S CA -0.407 57.842 58.200 0.082 0.000 1.070 244 S CB 1.669 64.911 63.200 0.070 0.000 1.019 244 S HN 1.230 nan 8.310 nan 0.000 0.480 245 V N 5.234 125.147 119.914 -0.001 0.000 2.385 245 V HA 0.520 4.643 4.120 0.004 0.000 0.269 245 V C -0.230 175.740 176.094 -0.207 0.000 1.043 245 V CA -0.107 62.176 62.300 -0.028 0.000 0.906 245 V CB 0.884 32.805 31.823 0.164 0.000 0.995 245 V HN 0.958 nan 8.190 nan 0.000 0.467 246 E N 7.006 127.048 120.200 -0.264 0.000 2.182 246 E HA 0.442 4.794 4.350 0.004 0.000 0.258 246 E C -1.736 174.679 176.600 -0.309 0.000 0.879 246 E CA -0.705 55.460 56.400 -0.391 0.000 0.754 246 E CB 1.312 30.718 29.700 -0.490 0.000 1.162 246 E HN 0.568 nan 8.360 nan 0.000 0.419 247 L N 4.487 125.475 121.223 -0.391 0.000 2.341 247 L HA 0.470 4.813 4.340 0.004 0.000 0.267 247 L C -0.364 176.194 176.870 -0.521 0.000 1.009 247 L CA -0.559 54.070 54.840 -0.351 0.000 0.819 247 L CB 1.314 43.181 42.059 -0.320 0.000 1.323 247 L HN 0.748 nan 8.230 nan 0.000 0.425 248 F N 0.518 120.312 119.950 -0.261 0.000 2.815 248 F HA 0.332 4.861 4.527 0.004 0.000 0.335 248 F C 0.906 176.495 175.800 -0.352 0.000 1.179 248 F CA -0.435 57.459 58.000 -0.176 0.000 1.204 248 F CB 0.541 39.459 39.000 -0.137 0.000 1.050 248 F HN 0.336 nan 8.300 nan 0.000 0.510 249 R N 1.706 121.911 120.500 -0.492 0.000 2.234 249 R HA 0.233 4.576 4.340 0.004 0.000 0.324 249 R C -1.889 173.878 176.300 -0.888 0.000 1.054 249 R CA -1.425 54.264 56.100 -0.684 0.000 0.912 249 R CB 0.918 30.576 30.300 -1.070 0.000 1.030 249 R HN -0.029 nan 8.270 nan 0.000 0.455 250 P HA -0.233 nan 4.420 nan 0.000 0.216 250 P C 0.611 177.731 177.300 -0.301 0.000 1.150 250 P CA 1.138 64.062 63.100 -0.294 0.000 0.843 250 P CB 0.168 31.822 31.700 -0.077 0.000 0.787 251 E N -1.071 118.902 120.200 -0.378 0.000 2.070 251 E HA -0.243 4.110 4.350 0.004 0.000 0.197 251 E C 1.470 178.009 176.600 -0.102 0.000 1.004 251 E CA 1.308 57.555 56.400 -0.256 0.000 0.805 251 E CB -0.384 29.095 29.700 -0.369 0.000 0.744 251 E HN 0.241 nan 8.360 nan 0.000 0.451 252 Y N -1.058 119.074 120.300 -0.280 0.000 2.509 252 Y HA -0.130 4.422 4.550 0.004 0.000 0.293 252 Y C 1.680 177.571 175.900 -0.014 0.000 1.133 252 Y CA 0.405 58.407 58.100 -0.163 0.000 1.283 252 Y CB -0.624 37.625 38.460 -0.350 0.000 1.001 252 Y HN 0.202 nan 8.280 nan 0.000 0.555 253 Y N 0.083 120.463 120.300 0.133 0.000 2.616 253 Y HA -0.029 4.524 4.550 0.004 0.000 0.296 253 Y C 1.792 177.746 175.900 0.090 0.000 1.154 253 Y CA -0.015 58.142 58.100 0.096 0.000 1.325 253 Y CB -0.552 37.936 38.460 0.047 0.000 1.007 253 Y HN 0.104 nan 8.280 nan 0.000 0.542 254 K N -0.101 120.430 120.400 0.218 0.000 2.418 254 K HA 0.089 4.412 4.320 0.004 0.000 0.195 254 K C 0.362 177.051 176.600 0.148 0.000 1.035 254 K CA 0.175 56.555 56.287 0.155 0.000 1.003 254 K CB 0.094 32.663 32.500 0.115 0.000 0.793 254 K HN 0.214 nan 8.250 nan 0.000 0.494 255 L N 1.122 122.455 121.223 0.184 0.000 2.468 255 L HA 0.098 4.441 4.340 0.004 0.000 0.254 255 L C 1.037 177.985 176.870 0.131 0.000 1.171 255 L CA -0.652 54.281 54.840 0.155 0.000 0.809 255 L CB 0.520 42.691 42.059 0.188 0.000 1.155 255 L HN 0.105 nan 8.230 nan 0.000 0.473 256 T N -2.055 112.553 114.554 0.090 0.000 2.828 256 T HA 0.300 4.653 4.350 0.004 0.000 0.290 256 T C 1.089 175.833 174.700 0.073 0.000 1.019 256 T CA -0.169 61.972 62.100 0.069 0.000 1.031 256 T CB 1.301 70.195 68.868 0.043 0.000 1.001 256 T HN 0.644 nan 8.240 nan 0.000 0.531 257 A N 0.243 123.095 122.820 0.054 0.000 1.883 257 A HA -0.108 4.215 4.320 0.004 0.000 0.217 257 A C 2.317 179.901 177.584 -0.001 0.000 1.186 257 A CA 2.017 54.077 52.037 0.039 0.000 0.624 257 A CB -1.227 17.778 19.000 0.008 0.000 0.822 257 A HN 1.048 nan 8.150 nan 0.000 0.444 258 E N -0.223 119.975 120.200 -0.004 0.000 2.077 258 E HA -0.219 4.134 4.350 0.004 0.000 0.193 258 E C 1.926 178.478 176.600 -0.079 0.000 0.989 258 E CA 1.375 57.761 56.400 -0.024 0.000 0.800 258 E CB -0.145 29.576 29.700 0.035 0.000 0.746 258 E HN 0.747 nan 8.360 nan 0.000 0.452 259 E N 0.083 120.259 120.200 -0.039 0.000 2.085 259 E HA -0.221 4.131 4.350 0.004 0.000 0.194 259 E C 2.039 178.588 176.600 -0.085 0.000 0.994 259 E CA 0.966 57.328 56.400 -0.064 0.000 0.801 259 E CB -0.154 29.541 29.700 -0.008 0.000 0.743 259 E HN 0.358 nan 8.360 nan 0.000 0.453 260 A N 1.197 124.028 122.820 0.018 0.000 1.873 260 A HA -0.155 4.167 4.320 0.004 0.000 0.215 260 A C 2.189 179.786 177.584 0.021 0.000 1.186 260 A CA 1.039 53.148 52.037 0.120 0.000 0.616 260 A CB -0.552 18.622 19.000 0.290 0.000 0.823 260 A HN 0.129 nan 8.150 nan 0.000 0.442 261 I N -0.606 119.933 120.570 -0.053 0.000 2.286 261 I HA -0.301 3.872 4.170 0.004 0.000 0.248 261 I C 2.799 178.848 176.117 -0.114 0.000 1.115 261 I CA 1.438 62.648 61.300 -0.150 0.000 1.392 261 I CB -0.346 37.439 38.000 -0.359 0.000 1.065 261 I HN 0.453 nan 8.210 nan 0.000 0.418 262 Q N -0.180 119.460 119.800 -0.266 0.000 2.123 262 Q HA -0.138 4.204 4.340 0.004 0.000 0.199 262 Q C 2.214 178.018 176.000 -0.328 0.000 0.966 262 Q CA 1.813 57.405 55.803 -0.351 0.000 0.845 262 Q CB -0.066 28.408 28.738 -0.441 0.000 0.907 262 Q HN 0.471 nan 8.270 nan 0.000 0.439 263 T N 0.829 115.119 114.554 -0.440 0.000 2.777 263 T HA -0.098 4.255 4.350 0.004 0.000 0.266 263 T C 1.898 176.077 174.700 -0.869 0.000 1.040 263 T CA 1.076 62.738 62.100 -0.730 0.000 1.141 263 T CB -0.212 68.021 68.868 -1.058 0.000 0.868 263 T HN 0.355 nan 8.240 nan 0.000 0.444 264 A N 1.733 124.131 122.820 -0.704 0.000 1.908 264 A HA -0.153 4.170 4.320 0.004 0.000 0.218 264 A C 2.222 179.770 177.584 -0.059 0.000 1.181 264 A CA 1.995 53.878 52.037 -0.256 0.000 0.627 264 A CB -0.516 18.650 19.000 0.278 0.000 0.818 264 A HN 0.490 nan 8.150 nan 0.000 0.445 265 K N -0.170 120.204 120.400 -0.044 0.000 2.001 265 K HA -0.174 4.148 4.320 0.004 0.000 0.208 265 K C 2.213 178.729 176.600 -0.141 0.000 1.048 265 K CA 1.733 57.954 56.287 -0.109 0.000 0.932 265 K CB -0.243 32.143 32.500 -0.190 0.000 0.715 265 K HN 0.399 nan 8.250 nan 0.000 0.437 266 K N 0.253 120.543 120.400 -0.184 0.000 2.032 266 K HA -0.162 4.160 4.320 0.004 0.000 0.209 266 K C 2.066 178.590 176.600 -0.127 0.000 1.048 266 K CA 2.319 58.511 56.287 -0.158 0.000 0.927 266 K CB -0.342 32.046 32.500 -0.187 0.000 0.712 266 K HN 0.425 nan 8.250 nan 0.000 0.441 267 T N -1.855 112.592 114.554 -0.179 0.000 2.746 267 T HA -0.123 4.229 4.350 0.004 0.000 0.267 267 T C 1.980 176.680 174.700 -0.000 0.000 1.039 267 T CA 1.901 63.945 62.100 -0.094 0.000 1.142 267 T CB -0.864 67.934 68.868 -0.116 0.000 0.866 267 T HN 0.181 nan 8.240 nan 0.000 0.444 268 T N 1.780 116.339 114.554 0.009 0.000 2.674 268 T HA -0.037 4.315 4.350 0.004 0.000 0.265 268 T C 2.174 176.914 174.700 0.068 0.000 1.039 268 T CA 1.374 63.513 62.100 0.066 0.000 1.150 268 T CB -0.675 68.238 68.868 0.074 0.000 0.864 268 T HN 0.241 nan 8.240 nan 0.000 0.427 269 V N 2.038 121.964 119.914 0.019 0.000 2.343 269 V HA -0.179 3.943 4.120 0.004 0.000 0.247 269 V C 2.304 178.426 176.094 0.047 0.000 1.051 269 V CA 1.834 64.150 62.300 0.027 0.000 1.036 269 V CB -0.640 31.169 31.823 -0.024 0.000 0.654 269 V HN 0.407 nan 8.190 nan 0.000 0.451 270 D N -0.299 120.115 120.400 0.024 0.000 2.178 270 D HA -0.117 4.525 4.640 0.004 0.000 0.201 270 D C 2.047 178.389 176.300 0.070 0.000 0.980 270 D CA 1.084 55.101 54.000 0.029 0.000 0.842 270 D CB -0.171 40.630 40.800 0.002 0.000 0.948 270 D HN 0.330 nan 8.370 nan 0.000 0.472 271 V N -0.022 119.952 119.914 0.099 0.000 2.331 271 V HA -0.125 3.998 4.120 0.004 0.000 0.242 271 V C 2.502 178.737 176.094 0.235 0.000 1.034 271 V CA 0.772 63.163 62.300 0.151 0.000 1.027 271 V CB -0.242 31.670 31.823 0.148 0.000 0.667 271 V HN 0.042 nan 8.190 nan 0.000 0.457 272 V N 1.194 121.254 119.914 0.245 0.000 2.427 272 V HA -0.188 3.934 4.120 0.004 0.000 0.248 272 V C 2.639 178.945 176.094 0.354 0.000 1.051 272 V CA 2.068 64.575 62.300 0.346 0.000 1.048 272 V CB -0.829 31.180 31.823 0.310 0.000 0.666 272 V HN 0.744 nan 8.190 nan 0.000 0.456 273 S N -0.033 115.798 115.700 0.218 0.000 2.500 273 S HA -0.167 4.306 4.470 0.004 0.000 0.239 273 S C 1.682 176.338 174.600 0.094 0.000 0.989 273 S CA 1.013 59.308 58.200 0.158 0.000 0.951 273 S CB -0.498 62.754 63.200 0.087 0.000 0.759 273 S HN 0.658 nan 8.310 nan 0.000 0.523 274 K N -0.548 119.906 120.400 0.090 0.000 2.432 274 K HA 0.082 4.404 4.320 0.004 0.000 0.196 274 K C 0.603 176.995 176.600 -0.347 0.000 1.038 274 K CA 0.837 57.060 56.287 -0.106 0.000 0.986 274 K CB -0.076 32.356 32.500 -0.112 0.000 0.782 274 K HN 0.557 nan 8.250 nan 0.000 0.485 275 Y N -1.613 118.665 120.300 -0.038 0.000 2.585 275 Y HA 0.229 4.780 4.550 0.003 0.000 0.272 275 Y C 0.263 175.865 175.900 -0.498 0.000 1.119 275 Y CA -0.454 57.485 58.100 -0.269 0.000 1.255 275 Y CB 0.794 39.065 38.460 -0.314 0.000 1.284 275 Y HN -0.199 nan 8.280 nan 0.000 0.499 276 F N -0.531 119.522 119.950 0.171 0.000 2.532 276 F HA 0.524 5.054 4.527 0.005 0.000 0.321 276 F C 0.518 176.358 175.800 0.067 0.000 1.089 276 F CA -1.145 56.919 58.000 0.107 0.000 0.926 276 F CB 1.592 40.661 39.000 0.115 0.000 1.168 276 F HN -0.357 nan 8.300 nan 0.000 0.459 277 S N 0.000 115.837 115.700 0.228 0.000 2.498 277 S HA 0.000 4.473 4.470 0.004 0.000 0.327 277 S CA 0.000 58.280 58.200 0.133 0.000 1.107 277 S CB 0.000 63.253 63.200 0.088 0.000 0.593 277 S HN 0.000 nan 8.310 nan 0.000 0.517