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 2v8u_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFLRIDRLQI ELPMPKEQDP NAAAAVQALL GGRFGEMSTL MNYMYQSFNF DATA SEQUENCE RGKKALKPYY DLIANIATEE LGHIELVAAT INSLLAKNPG KDLEEGVDPA DATA SEQUENCE STPLGFAKDV RNAAHFIAGG ANSLVMGAMG EHWNGEYVFT SGNLILDLLH DATA SEQUENCE NFFLEVAART HKLRVYEMTD NPVAREMIGY LLVRGGVHAA AYGKALESLT DATA SEQUENCE GVEMTKMLPI PKIDNSKIPE AKKYMDLGFH RNLYRFSPED YRDLGLIWKG DATA SEQUENCE ASPEDGTEVV VVDGPPTGGP VFDAGHDAAE FAPEFHPGEL YEIAKKLYEK DATA SEQUENCE AK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.051 176.300 -0.415 0.000 1.140 1 M CA 0.000 55.245 55.300 -0.093 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 F N 1.026 121.008 119.950 0.054 0.000 2.613 2 F HA 0.818 5.357 4.527 0.020 0.000 0.314 2 F C -0.860 174.965 175.800 0.041 0.000 1.075 2 F CA -0.665 57.367 58.000 0.054 0.000 0.945 2 F CB 1.664 40.691 39.000 0.045 0.000 1.310 2 F HN 0.283 nan 8.300 nan 0.000 0.467 3 L N 1.276 122.626 121.223 0.212 0.000 2.301 3 L HA 0.715 5.067 4.340 0.019 0.000 0.264 3 L C -0.704 176.249 176.870 0.139 0.000 1.016 3 L CA -1.016 53.906 54.840 0.137 0.000 0.821 3 L CB 2.503 44.615 42.059 0.089 0.000 1.346 3 L HN 0.564 nan 8.230 nan 0.000 0.429 4 R N 1.065 121.622 120.500 0.095 0.000 2.621 4 R HA 0.713 5.065 4.340 0.019 0.000 0.292 4 R C -1.617 174.720 176.300 0.062 0.000 0.969 4 R CA -0.542 55.603 56.100 0.075 0.000 0.887 4 R CB 1.779 32.112 30.300 0.054 0.000 1.180 4 R HN 0.573 nan 8.270 nan 0.000 0.450 5 I N 2.519 123.125 120.570 0.060 0.000 2.406 5 I HA 0.160 4.341 4.170 0.019 0.000 0.290 5 I C -0.416 175.723 176.117 0.037 0.000 0.999 5 I CA -0.622 60.707 61.300 0.048 0.000 1.124 5 I CB 1.981 40.015 38.000 0.056 0.000 1.289 5 I HN 0.592 nan 8.210 nan 0.000 0.441 6 D N 6.802 127.219 120.400 0.029 0.000 2.801 6 D HA 0.210 4.861 4.640 0.019 0.000 0.232 6 D C -0.455 175.857 176.300 0.020 0.000 1.128 6 D CA 0.154 54.168 54.000 0.024 0.000 1.003 6 D CB 0.050 40.862 40.800 0.021 0.000 1.110 6 D HN 0.353 nan 8.370 nan 0.000 0.477 7 R N 0.992 121.505 120.500 0.022 0.000 2.626 7 R HA 0.383 4.735 4.340 0.019 0.000 0.274 7 R C -0.539 175.770 176.300 0.015 0.000 1.031 7 R CA -0.896 55.213 56.100 0.015 0.000 0.898 7 R CB 1.485 31.790 30.300 0.008 0.000 1.222 7 R HN 0.125 nan 8.270 nan 0.000 0.455 8 L N 2.047 123.275 121.223 0.008 0.000 2.464 8 L HA 0.078 4.430 4.340 0.019 0.000 0.264 8 L C 1.895 178.745 176.870 -0.033 0.000 1.199 8 L CA 0.163 55.000 54.840 -0.004 0.000 0.818 8 L CB 0.538 42.592 42.059 -0.009 0.000 1.102 8 L HN 0.722 nan 8.230 nan 0.000 0.473 9 Q N 1.336 121.116 119.800 -0.034 0.000 2.226 9 Q HA -0.064 4.287 4.340 0.019 0.000 0.204 9 Q C 0.102 175.956 176.000 -0.243 0.000 0.975 9 Q CA 1.055 56.822 55.803 -0.061 0.000 0.866 9 Q CB 0.201 28.987 28.738 0.080 0.000 0.915 9 Q HN 0.615 nan 8.270 nan 0.000 0.440 10 I N -3.607 116.780 120.570 -0.305 0.000 3.074 10 I HA 0.437 4.618 4.170 0.019 0.000 0.310 10 I C -0.763 175.261 176.117 -0.155 0.000 1.153 10 I CA -1.347 59.746 61.300 -0.346 0.000 0.993 10 I CB 1.862 39.457 38.000 -0.674 0.000 1.237 10 I HN -0.209 nan 8.210 nan 0.000 0.443 11 E N 3.143 123.295 120.200 -0.079 0.000 2.376 11 E HA 0.330 4.691 4.350 0.019 0.000 0.266 11 E C -1.405 175.188 176.600 -0.013 0.000 1.009 11 E CA -0.322 56.067 56.400 -0.020 0.000 0.902 11 E CB 0.790 30.499 29.700 0.015 0.000 0.972 11 E HN 0.512 nan 8.360 nan 0.000 0.439 12 L N 6.090 127.307 121.223 -0.009 0.000 2.334 12 L HA 0.511 4.862 4.340 0.019 0.000 0.272 12 L C -1.795 175.075 176.870 0.000 0.000 1.020 12 L CA -2.189 52.643 54.840 -0.014 0.000 0.812 12 L CB 1.336 43.361 42.059 -0.058 0.000 1.264 12 L HN 0.600 nan 8.230 nan 0.000 0.439 13 P HA 0.146 nan 4.420 nan 0.000 0.274 13 P C -0.692 176.602 177.300 -0.009 0.000 1.246 13 P CA -0.719 62.381 63.100 0.001 0.000 0.795 13 P CB 0.684 32.383 31.700 -0.001 0.000 1.006 14 M N 3.265 122.877 119.600 0.019 0.000 2.217 14 M HA 0.248 4.739 4.480 0.019 0.000 0.352 14 M C -2.291 174.014 176.300 0.008 0.000 1.376 14 M CA -2.015 53.312 55.300 0.045 0.000 1.107 14 M CB -0.348 32.285 32.600 0.055 0.000 1.723 14 M HN 0.139 nan 8.290 nan 0.000 0.461 15 P HA 0.131 nan 4.420 nan 0.000 0.271 15 P C -1.017 176.286 177.300 0.004 0.000 1.216 15 P CA 0.072 63.157 63.100 -0.026 0.000 0.776 15 P CB 0.586 32.257 31.700 -0.049 0.000 0.881 16 K N 0.677 121.070 120.400 -0.012 0.000 2.354 16 K HA 0.088 4.419 4.320 0.019 0.000 0.194 16 K C 0.643 177.232 176.600 -0.018 0.000 1.045 16 K CA 0.384 56.664 56.287 -0.010 0.000 1.026 16 K CB 0.462 32.953 32.500 -0.014 0.000 0.866 16 K HN 0.622 nan 8.250 nan 0.000 0.530 17 E N 0.322 120.507 120.200 -0.026 0.000 2.390 17 E HA 0.184 4.545 4.350 0.019 0.000 0.280 17 E C -1.321 175.254 176.600 -0.041 0.000 0.992 17 E CA -0.852 55.524 56.400 -0.040 0.000 0.790 17 E CB 0.951 30.622 29.700 -0.048 0.000 1.248 17 E HN -0.110 nan 8.360 nan 0.000 0.447 18 Q N 0.771 120.536 119.800 -0.058 0.000 2.364 18 Q HA 0.151 4.503 4.340 0.019 0.000 0.267 18 Q C -0.841 175.134 176.000 -0.041 0.000 0.999 18 Q CA 0.464 56.239 55.803 -0.046 0.000 0.886 18 Q CB 0.533 29.218 28.738 -0.087 0.000 1.243 18 Q HN 0.382 nan 8.270 nan 0.000 0.415 19 D N 3.030 123.432 120.400 0.003 0.000 2.429 19 D HA 0.218 4.869 4.640 0.019 0.000 0.255 19 D C -2.267 174.083 176.300 0.083 0.000 1.257 19 D CA -1.974 52.039 54.000 0.021 0.000 0.890 19 D CB 1.277 42.076 40.800 -0.002 0.000 1.267 19 D HN 0.152 nan 8.370 nan 0.000 0.521 20 P HA -0.088 nan 4.420 nan 0.000 0.215 20 P C 1.099 178.535 177.300 0.227 0.000 1.157 20 P CA 0.939 64.217 63.100 0.296 0.000 0.868 20 P CB 0.465 32.439 31.700 0.457 0.000 0.788 21 N N -0.908 117.887 118.700 0.158 0.000 2.331 21 N HA -0.047 4.704 4.740 0.019 0.000 0.180 21 N C 1.656 177.219 175.510 0.087 0.000 1.019 21 N CA 1.217 54.340 53.050 0.120 0.000 0.881 21 N CB -0.910 37.627 38.487 0.083 0.000 0.972 21 N HN 0.045 nan 8.380 nan 0.000 0.435 22 A N 0.977 123.835 122.820 0.063 0.000 1.902 22 A HA 0.010 4.341 4.320 0.019 0.000 0.217 22 A C 2.344 179.960 177.584 0.053 0.000 1.181 22 A CA 1.838 53.897 52.037 0.037 0.000 0.623 22 A CB -0.859 18.145 19.000 0.007 0.000 0.818 22 A HN 0.284 nan 8.150 nan 0.000 0.443 23 A N -0.064 122.799 122.820 0.071 0.000 1.908 23 A HA 0.107 4.438 4.320 0.019 0.000 0.218 23 A C 2.503 180.202 177.584 0.191 0.000 1.181 23 A CA 2.228 54.312 52.037 0.078 0.000 0.627 23 A CB -1.038 17.954 19.000 -0.013 0.000 0.818 23 A HN 1.108 nan 8.150 nan 0.000 0.445 24 A N -0.303 122.655 122.820 0.230 0.000 1.933 24 A HA 0.159 4.490 4.320 0.019 0.000 0.218 24 A C 2.474 180.113 177.584 0.092 0.000 1.175 24 A CA 2.089 54.230 52.037 0.173 0.000 0.628 24 A CB -0.900 18.170 19.000 0.116 0.000 0.814 24 A HN 1.036 nan 8.150 nan 0.000 0.444 25 A N -0.631 122.233 122.820 0.074 0.000 1.898 25 A HA 0.039 4.370 4.320 0.019 0.000 0.216 25 A C 2.145 179.761 177.584 0.054 0.000 1.181 25 A CA 1.601 53.666 52.037 0.047 0.000 0.620 25 A CB -0.881 18.138 19.000 0.031 0.000 0.819 25 A HN 0.402 nan 8.150 nan 0.000 0.442 26 V N 0.443 120.392 119.914 0.058 0.000 2.594 26 V HA -0.252 3.880 4.120 0.019 0.000 0.253 26 V C 2.559 178.695 176.094 0.071 0.000 1.069 26 V CA 1.783 64.117 62.300 0.056 0.000 1.082 26 V CB -0.791 31.053 31.823 0.035 0.000 0.680 26 V HN 0.535 nan 8.190 nan 0.000 0.469 27 Q N 0.017 119.871 119.800 0.090 0.000 2.197 27 Q HA -0.223 4.128 4.340 0.019 0.000 0.207 27 Q C 2.486 178.539 176.000 0.089 0.000 0.984 27 Q CA 1.813 57.672 55.803 0.094 0.000 0.869 27 Q CB -0.551 28.241 28.738 0.089 0.000 0.906 27 Q HN 0.687 nan 8.270 nan 0.000 0.426 28 A N 0.847 123.719 122.820 0.085 0.000 1.978 28 A HA -0.154 4.177 4.320 0.019 0.000 0.220 28 A C 2.055 179.725 177.584 0.144 0.000 1.170 28 A CA 1.139 53.244 52.037 0.113 0.000 0.636 28 A CB -0.602 18.456 19.000 0.096 0.000 0.810 28 A HN 0.364 nan 8.150 nan 0.000 0.448 29 L N -1.364 119.928 121.223 0.116 0.000 2.554 29 L HA 0.034 4.385 4.340 0.019 0.000 0.226 29 L C 2.136 179.054 176.870 0.080 0.000 1.137 29 L CA 0.105 55.008 54.840 0.104 0.000 0.863 29 L CB -0.270 41.837 42.059 0.080 0.000 0.985 29 L HN 0.412 nan 8.230 nan 0.000 0.451 30 L N -0.361 120.910 121.223 0.080 0.000 2.416 30 L HA 0.337 4.689 4.340 0.019 0.000 0.188 30 L C 1.854 178.768 176.870 0.074 0.000 1.145 30 L CA 1.562 56.434 54.840 0.054 0.000 0.826 30 L CB -0.570 41.517 42.059 0.048 0.000 1.064 30 L HN -0.037 nan 8.230 nan 0.000 0.490 31 G N -0.709 108.177 108.800 0.144 0.000 3.324 31 G HA2 0.342 4.313 3.960 0.019 0.000 0.251 31 G HA3 0.342 4.313 3.960 0.019 0.000 0.251 31 G C 0.595 175.740 174.900 0.408 0.000 1.072 31 G CA 0.299 45.573 45.100 0.291 0.000 0.787 31 G HN 0.583 nan 8.290 nan 0.000 0.537 32 G N -0.308 108.636 108.800 0.240 0.000 2.651 32 G HA2 0.277 4.249 3.960 0.019 0.000 0.260 32 G HA3 0.277 4.249 3.960 0.019 0.000 0.260 32 G C 0.924 175.770 174.900 -0.091 0.000 1.216 32 G CA -0.461 44.721 45.100 0.136 0.000 0.913 32 G HN 0.219 nan 8.290 nan 0.000 0.535 33 R N -0.871 119.307 120.500 -0.536 0.000 2.105 33 R HA -0.075 4.277 4.340 0.019 0.000 0.239 33 R C 0.926 176.628 176.300 -0.996 0.000 1.135 33 R CA 1.469 56.745 56.100 -1.372 0.000 0.967 33 R CB -0.225 29.281 30.300 -1.323 0.000 0.861 33 R HN 0.447 nan 8.270 nan 0.000 0.442 34 F N -0.256 119.536 119.950 -0.263 0.000 2.772 34 F HA 0.376 4.912 4.527 0.016 0.000 0.302 34 F C 0.979 176.700 175.800 -0.132 0.000 1.136 34 F CA -0.234 57.597 58.000 -0.281 0.000 1.322 34 F CB 0.692 39.316 39.000 -0.625 0.000 0.967 34 F HN 0.019 nan 8.300 nan 0.000 0.513 35 G N -0.258 108.586 108.800 0.074 0.000 2.543 35 G HA2 0.158 4.129 3.960 0.019 0.000 0.290 35 G HA3 0.158 4.129 3.960 0.019 0.000 0.290 35 G C 0.850 175.786 174.900 0.061 0.000 1.310 35 G CA -0.284 44.874 45.100 0.096 0.000 1.025 35 G HN 0.081 nan 8.290 nan 0.000 0.502 36 E N -0.266 119.957 120.200 0.038 0.000 2.204 36 E HA -0.089 4.272 4.350 0.019 0.000 0.194 36 E C 2.586 179.132 176.600 -0.091 0.000 0.989 36 E CA 0.505 56.911 56.400 0.011 0.000 0.824 36 E CB -0.161 29.571 29.700 0.052 0.000 0.756 36 E HN 0.350 nan 8.360 nan 0.000 0.477 37 M N 0.520 120.017 119.600 -0.172 0.000 2.149 37 M HA -0.104 4.388 4.480 0.019 0.000 0.261 37 M C 2.185 178.302 176.300 -0.305 0.000 1.064 37 M CA 1.109 56.125 55.300 -0.473 0.000 1.102 37 M CB -0.720 31.279 32.600 -1.002 0.000 1.369 37 M HN -0.046 nan 8.290 nan 0.000 0.408 38 S N 0.231 115.994 115.700 0.106 0.000 2.357 38 S HA -0.092 4.389 4.470 0.019 0.000 0.221 38 S C 1.963 176.552 174.600 -0.018 0.000 1.031 38 S CA 1.830 60.204 58.200 0.291 0.000 0.982 38 S CB -0.428 62.915 63.200 0.239 0.000 0.853 38 S HN 0.661 nan 8.310 nan 0.000 0.458 39 T N 1.700 116.168 114.554 -0.142 0.000 2.708 39 T HA -0.078 4.284 4.350 0.019 0.000 0.266 39 T C 1.815 176.109 174.700 -0.677 0.000 1.037 39 T CA 1.246 63.054 62.100 -0.486 0.000 1.146 39 T CB -0.771 67.983 68.868 -0.190 0.000 0.865 39 T HN 0.203 nan 8.240 nan 0.000 0.435 40 L N 0.606 121.633 121.223 -0.328 0.000 1.971 40 L HA -0.037 4.314 4.340 0.019 0.000 0.215 40 L C 2.446 179.183 176.870 -0.222 0.000 1.072 40 L CA 2.112 56.794 54.840 -0.264 0.000 0.758 40 L CB -0.776 41.142 42.059 -0.236 0.000 0.889 40 L HN 0.178 nan 8.230 nan 0.000 0.433 41 M N -0.711 118.802 119.600 -0.145 0.000 2.288 41 M HA -0.105 4.387 4.480 0.019 0.000 0.266 41 M C 2.105 178.486 176.300 0.136 0.000 1.072 41 M CA 0.989 56.318 55.300 0.049 0.000 1.132 41 M CB -1.479 31.188 32.600 0.111 0.000 1.386 41 M HN 0.434 nan 8.290 nan 0.000 0.432 42 N N 0.282 118.997 118.700 0.024 0.000 2.043 42 N HA -0.195 4.556 4.740 0.019 0.000 0.193 42 N C 1.669 177.265 175.510 0.144 0.000 1.037 42 N CA 1.635 54.727 53.050 0.070 0.000 0.851 42 N CB -0.246 38.271 38.487 0.050 0.000 1.027 42 N HN 0.329 nan 8.380 nan 0.000 0.422 43 Y N 0.576 120.918 120.300 0.070 0.000 2.314 43 Y HA 0.003 4.565 4.550 0.020 0.000 0.293 43 Y C 2.333 178.177 175.900 -0.094 0.000 1.129 43 Y CA 0.290 58.400 58.100 0.016 0.000 1.201 43 Y CB -0.804 37.658 38.460 0.003 0.000 0.999 43 Y HN 0.026 nan 8.280 nan 0.000 0.541 44 M N -0.807 118.746 119.600 -0.078 0.000 2.067 44 M HA -0.205 4.287 4.480 0.019 0.000 0.260 44 M C 1.798 177.614 176.300 -0.808 0.000 1.069 44 M CA 1.888 56.914 55.300 -0.456 0.000 1.117 44 M CB -0.975 31.342 32.600 -0.471 0.000 1.334 44 M HN 0.222 nan 8.290 nan 0.000 0.407 45 Y N 0.010 120.071 120.300 -0.399 0.000 2.242 45 Y HA -0.205 4.356 4.550 0.019 0.000 0.291 45 Y C 2.466 178.350 175.900 -0.027 0.000 1.137 45 Y CA 1.791 59.764 58.100 -0.212 0.000 1.181 45 Y CB -0.496 37.960 38.460 -0.007 0.000 0.989 45 Y HN 0.378 nan 8.280 nan 0.000 0.527 46 Q N -0.434 119.462 119.800 0.160 0.000 2.135 46 Q HA -0.210 4.142 4.340 0.019 0.000 0.204 46 Q C 2.496 178.670 176.000 0.290 0.000 0.981 46 Q CA 1.988 57.920 55.803 0.214 0.000 0.856 46 Q CB -0.304 28.583 28.738 0.249 0.000 0.902 46 Q HN 0.546 nan 8.270 nan 0.000 0.425 47 S N 0.051 115.859 115.700 0.180 0.000 2.368 47 S HA -0.142 4.339 4.470 0.019 0.000 0.224 47 S C 1.725 176.599 174.600 0.457 0.000 1.029 47 S CA 0.838 59.209 58.200 0.285 0.000 0.988 47 S CB -0.469 62.762 63.200 0.051 0.000 0.838 47 S HN 0.234 nan 8.310 nan 0.000 0.462 48 F N 3.104 123.178 119.950 0.206 0.000 2.095 48 F HA 0.071 4.610 4.527 0.019 0.000 0.298 48 F C 2.193 178.097 175.800 0.173 0.000 1.104 48 F CA 0.649 58.738 58.000 0.148 0.000 1.232 48 F CB -1.388 37.620 39.000 0.014 0.000 0.987 48 F HN 0.268 nan 8.300 nan 0.000 0.475 49 N N -0.567 118.358 118.700 0.376 0.000 2.461 49 N HA -0.069 4.682 4.740 0.019 0.000 0.188 49 N C 0.101 175.739 175.510 0.214 0.000 1.134 49 N CA 0.002 53.201 53.050 0.248 0.000 0.878 49 N CB -0.513 38.091 38.487 0.195 0.000 0.972 49 N HN 0.063 nan 8.380 nan 0.000 0.456 50 F N 2.215 122.251 119.950 0.145 0.000 2.543 50 F HA 0.076 4.614 4.527 0.018 0.000 0.375 50 F C 0.612 176.425 175.800 0.022 0.000 1.075 50 F CA -0.326 57.740 58.000 0.109 0.000 1.225 50 F CB 0.404 39.527 39.000 0.205 0.000 1.099 50 F HN -0.222 nan 8.300 nan 0.000 0.561 51 R N 3.499 123.929 120.500 -0.117 0.000 2.346 51 R HA 0.510 4.861 4.340 0.019 0.000 0.311 51 R C 0.367 176.681 176.300 0.024 0.000 0.983 51 R CA -0.040 56.043 56.100 -0.028 0.000 0.880 51 R CB 1.322 31.572 30.300 -0.083 0.000 1.100 51 R HN 0.969 nan 8.270 nan 0.000 0.453 52 G N 2.401 111.287 108.800 0.142 0.000 2.255 52 G HA2 -0.252 3.719 3.960 0.019 0.000 0.239 52 G HA3 -0.252 3.719 3.960 0.019 0.000 0.239 52 G C 0.544 175.642 174.900 0.329 0.000 1.083 52 G CA -0.221 45.002 45.100 0.205 0.000 0.826 52 G HN 0.665 nan 8.290 nan 0.000 0.493 53 K N -0.648 119.826 120.400 0.123 0.000 2.209 53 K HA -0.041 4.290 4.320 0.019 0.000 0.204 53 K C 2.429 178.984 176.600 -0.074 0.000 1.048 53 K CA 1.490 57.623 56.287 -0.256 0.000 0.940 53 K CB -0.018 32.096 32.500 -0.643 0.000 0.729 53 K HN 0.499 nan 8.250 nan 0.000 0.451 54 K N -0.261 120.152 120.400 0.021 0.000 2.190 54 K HA 0.117 4.448 4.320 0.019 0.000 0.202 54 K C 2.112 178.773 176.600 0.102 0.000 1.045 54 K CA 0.614 56.935 56.287 0.057 0.000 0.976 54 K CB 0.159 32.680 32.500 0.034 0.000 0.849 54 K HN -0.002 nan 8.250 nan 0.000 0.468 55 A N 1.079 123.969 122.820 0.117 0.000 2.015 55 A HA -0.014 4.318 4.320 0.019 0.000 0.219 55 A C 1.459 179.158 177.584 0.193 0.000 1.163 55 A CA 1.072 53.185 52.037 0.128 0.000 0.646 55 A CB -0.178 18.884 19.000 0.103 0.000 0.806 55 A HN 0.167 nan 8.150 nan 0.000 0.448 56 L N -1.017 120.377 121.223 0.285 0.000 3.209 56 L HA 0.209 4.561 4.340 0.019 0.000 0.279 56 L C 1.479 178.602 176.870 0.421 0.000 1.301 56 L CA -0.171 54.935 54.840 0.443 0.000 1.004 56 L CB 0.303 42.688 42.059 0.543 0.000 1.402 56 L HN 0.337 nan 8.230 nan 0.000 0.577 57 K N 1.535 122.077 120.400 0.238 0.000 2.063 57 K HA -0.147 4.184 4.320 0.019 0.000 0.208 57 K C -0.693 175.968 176.600 0.101 0.000 1.048 57 K CA 1.615 58.003 56.287 0.168 0.000 0.928 57 K CB -0.350 32.225 32.500 0.125 0.000 0.713 57 K HN 0.190 nan 8.250 nan 0.000 0.442 58 P HA -0.150 nan 4.420 nan 0.000 0.216 58 P C 0.530 177.697 177.300 -0.221 0.000 1.150 58 P CA 1.333 64.327 63.100 -0.177 0.000 0.837 58 P CB -0.051 31.445 31.700 -0.341 0.000 0.786 59 Y N -2.857 117.522 120.300 0.131 0.000 2.286 59 Y HA -0.139 4.423 4.550 0.019 0.000 0.293 59 Y C 2.558 178.476 175.900 0.029 0.000 1.124 59 Y CA 0.872 59.080 58.100 0.181 0.000 1.178 59 Y CB -1.432 37.246 38.460 0.364 0.000 1.010 59 Y HN -0.061 nan 8.280 nan 0.000 0.536 60 Y N 1.553 121.661 120.300 -0.321 0.000 2.145 60 Y HA -0.246 4.315 4.550 0.019 0.000 0.286 60 Y C 1.821 177.510 175.900 -0.350 0.000 1.145 60 Y CA 1.676 59.268 58.100 -0.847 0.000 1.148 60 Y CB -0.646 37.192 38.460 -1.037 0.000 0.981 60 Y HN 0.069 nan 8.280 nan 0.000 0.507 61 D N 0.187 120.407 120.400 -0.301 0.000 2.116 61 D HA -0.212 4.439 4.640 0.019 0.000 0.193 61 D C 2.219 178.304 176.300 -0.358 0.000 0.998 61 D CA 1.590 55.422 54.000 -0.279 0.000 0.836 61 D CB -0.700 40.092 40.800 -0.015 0.000 0.951 61 D HN 0.408 nan 8.370 nan 0.000 0.449 62 L N 0.256 121.353 121.223 -0.209 0.000 1.989 62 L HA -0.127 4.224 4.340 0.019 0.000 0.211 62 L C 2.146 178.888 176.870 -0.214 0.000 1.071 62 L CA 1.364 56.100 54.840 -0.174 0.000 0.749 62 L CB -0.613 41.416 42.059 -0.050 0.000 0.890 62 L HN -0.011 nan 8.230 nan 0.000 0.431 63 I N -0.430 120.060 120.570 -0.134 0.000 2.252 63 I HA -0.174 4.007 4.170 0.019 0.000 0.245 63 I C 2.415 178.390 176.117 -0.236 0.000 1.102 63 I CA 1.555 62.803 61.300 -0.087 0.000 1.385 63 I CB -0.662 37.400 38.000 0.104 0.000 1.064 63 I HN 0.293 nan 8.210 nan 0.000 0.414 64 A N 0.114 122.635 122.820 -0.499 0.000 1.933 64 A HA -0.271 4.060 4.320 0.019 0.000 0.218 64 A C 2.318 179.548 177.584 -0.589 0.000 1.175 64 A CA 2.111 53.753 52.037 -0.659 0.000 0.628 64 A CB -1.089 17.148 19.000 -1.271 0.000 0.814 64 A HN 0.650 nan 8.150 nan 0.000 0.444 65 N N -0.106 118.233 118.700 -0.601 0.000 2.135 65 N HA -0.072 4.679 4.740 0.019 0.000 0.186 65 N C 1.810 177.195 175.510 -0.210 0.000 1.027 65 N CA 1.379 54.221 53.050 -0.347 0.000 0.849 65 N CB -0.143 38.200 38.487 -0.240 0.000 1.002 65 N HN 0.503 nan 8.380 nan 0.000 0.425 66 I N 1.521 121.925 120.570 -0.276 0.000 2.286 66 I HA -0.225 3.957 4.170 0.019 0.000 0.248 66 I C 2.610 178.619 176.117 -0.180 0.000 1.115 66 I CA 0.917 62.009 61.300 -0.346 0.000 1.392 66 I CB -0.418 37.203 38.000 -0.632 0.000 1.065 66 I HN 0.148 nan 8.210 nan 0.000 0.418 67 A N 0.733 123.518 122.820 -0.058 0.000 1.917 67 A HA -0.260 4.071 4.320 0.019 0.000 0.219 67 A C 2.388 179.902 177.584 -0.115 0.000 1.182 67 A CA 2.746 54.780 52.037 -0.005 0.000 0.633 67 A CB -1.197 17.791 19.000 -0.020 0.000 0.819 67 A HN 0.421 nan 8.150 nan 0.000 0.448 68 T N -0.773 113.711 114.554 -0.115 0.000 2.777 68 T HA -0.133 4.229 4.350 0.019 0.000 0.266 68 T C 1.834 176.268 174.700 -0.444 0.000 1.040 68 T CA 1.421 63.449 62.100 -0.119 0.000 1.141 68 T CB -0.235 68.647 68.868 0.024 0.000 0.868 68 T HN 0.721 nan 8.240 nan 0.000 0.444 69 E N 0.868 120.706 120.200 -0.603 0.000 2.085 69 E HA -0.204 4.158 4.350 0.019 0.000 0.194 69 E C 2.035 178.215 176.600 -0.700 0.000 0.994 69 E CA 1.040 56.901 56.400 -0.897 0.000 0.801 69 E CB 0.051 29.469 29.700 -0.471 0.000 0.743 69 E HN 0.350 nan 8.360 nan 0.000 0.453 70 E N 0.457 120.365 120.200 -0.486 0.000 2.265 70 E HA -0.168 4.193 4.350 0.019 0.000 0.196 70 E C 2.248 178.693 176.600 -0.258 0.000 0.996 70 E CA 0.506 56.672 56.400 -0.391 0.000 0.832 70 E CB -0.157 29.426 29.700 -0.194 0.000 0.756 70 E HN 0.431 nan 8.360 nan 0.000 0.491 71 L N 0.180 121.245 121.223 -0.264 0.000 2.042 71 L HA -0.146 4.206 4.340 0.019 0.000 0.210 71 L C 2.472 179.258 176.870 -0.141 0.000 1.076 71 L CA 1.529 56.247 54.840 -0.203 0.000 0.749 71 L CB -0.703 41.228 42.059 -0.213 0.000 0.893 71 L HN 0.190 nan 8.230 nan 0.000 0.432 72 G N -1.922 106.776 108.800 -0.170 0.000 2.471 72 G HA2 -0.186 3.786 3.960 0.019 0.000 0.219 72 G HA3 -0.186 3.786 3.960 0.019 0.000 0.219 72 G C 1.255 176.225 174.900 0.118 0.000 1.125 72 G CA 0.375 45.450 45.100 -0.041 0.000 0.775 72 G HN 0.498 nan 8.290 nan 0.000 0.548 73 H N 0.298 119.328 119.070 -0.068 0.000 2.363 73 H HA -0.011 4.557 4.556 0.019 0.000 0.301 73 H C 2.687 177.991 175.328 -0.039 0.000 1.074 73 H CA 0.962 56.994 56.048 -0.027 0.000 1.354 73 H CB 0.044 29.801 29.762 -0.009 0.000 1.397 73 H HN 0.510 nan 8.280 nan 0.000 0.516 74 I N -0.097 120.505 120.570 0.053 0.000 2.286 74 I HA -0.203 3.978 4.170 0.019 0.000 0.248 74 I C 2.316 178.430 176.117 -0.004 0.000 1.115 74 I CA 1.698 62.992 61.300 -0.010 0.000 1.392 74 I CB -0.305 37.645 38.000 -0.082 0.000 1.065 74 I HN 0.204 nan 8.210 nan 0.000 0.418 75 E N 1.181 121.381 120.200 0.000 0.000 2.051 75 E HA -0.257 4.104 4.350 0.019 0.000 0.192 75 E C 2.219 178.828 176.600 0.015 0.000 0.991 75 E CA 1.558 57.961 56.400 0.006 0.000 0.799 75 E CB -0.095 29.607 29.700 0.004 0.000 0.748 75 E HN 0.536 nan 8.360 nan 0.000 0.449 76 L N 0.330 121.566 121.223 0.022 0.000 2.056 76 L HA -0.132 4.220 4.340 0.019 0.000 0.207 76 L C 2.270 179.132 176.870 -0.013 0.000 1.078 76 L CA 1.222 56.062 54.840 0.001 0.000 0.749 76 L CB -0.279 41.779 42.059 -0.002 0.000 0.901 76 L HN 0.041 nan 8.230 nan 0.000 0.433 77 V N -0.158 119.754 119.914 -0.003 0.000 2.358 77 V HA -0.242 3.890 4.120 0.019 0.000 0.246 77 V C 2.764 178.852 176.094 -0.011 0.000 1.047 77 V CA 1.467 63.764 62.300 -0.006 0.000 1.035 77 V CB -1.377 30.451 31.823 0.009 0.000 0.658 77 V HN 0.569 nan 8.190 nan 0.000 0.452 78 A N 0.266 123.085 122.820 -0.002 0.000 1.908 78 A HA -0.150 4.182 4.320 0.019 0.000 0.218 78 A C 2.433 180.014 177.584 -0.006 0.000 1.181 78 A CA 2.167 54.206 52.037 0.002 0.000 0.627 78 A CB -0.809 18.198 19.000 0.012 0.000 0.818 78 A HN 0.578 nan 8.150 nan 0.000 0.445 79 A N -1.114 121.703 122.820 -0.005 0.000 1.933 79 A HA -0.076 4.255 4.320 0.019 0.000 0.218 79 A C 2.287 179.759 177.584 -0.187 0.000 1.175 79 A CA 2.272 54.295 52.037 -0.024 0.000 0.628 79 A CB -1.169 17.837 19.000 0.010 0.000 0.814 79 A HN 0.444 nan 8.150 nan 0.000 0.444 80 T N 0.287 114.756 114.554 -0.142 0.000 2.737 80 T HA -0.078 4.283 4.350 0.019 0.000 0.265 80 T C 1.801 176.403 174.700 -0.163 0.000 1.038 80 T CA 1.504 63.503 62.100 -0.169 0.000 1.144 80 T CB -0.391 68.424 68.868 -0.088 0.000 0.866 80 T HN 0.429 nan 8.240 nan 0.000 0.434 81 I N 1.686 122.194 120.570 -0.103 0.000 2.163 81 I HA -0.207 3.975 4.170 0.019 0.000 0.243 81 I C 2.394 178.428 176.117 -0.138 0.000 1.085 81 I CA 0.989 62.226 61.300 -0.104 0.000 1.347 81 I CB -0.384 37.580 38.000 -0.060 0.000 1.044 81 I HN 0.169 nan 8.210 nan 0.000 0.408 82 N N 0.436 119.077 118.700 -0.098 0.000 2.166 82 N HA -0.132 4.620 4.740 0.019 0.000 0.186 82 N C 2.011 177.506 175.510 -0.025 0.000 1.019 82 N CA 1.351 54.400 53.050 -0.001 0.000 0.856 82 N CB -0.348 38.243 38.487 0.174 0.000 0.993 82 N HN 0.227 nan 8.380 nan 0.000 0.426 83 S N 1.094 116.545 115.700 -0.415 0.000 2.368 83 S HA 0.034 4.515 4.470 0.019 0.000 0.225 83 S C 1.975 176.462 174.600 -0.189 0.000 1.030 83 S CA 0.634 58.468 58.200 -0.610 0.000 0.999 83 S CB -0.155 62.556 63.200 -0.814 0.000 0.844 83 S HN 0.290 nan 8.310 nan 0.000 0.459 84 L N 0.615 121.747 121.223 -0.152 0.000 2.291 84 L HA 0.054 4.405 4.340 0.019 0.000 0.214 84 L C 1.662 178.516 176.870 -0.027 0.000 1.120 84 L CA 0.906 55.700 54.840 -0.077 0.000 0.799 84 L CB -0.527 41.492 42.059 -0.068 0.000 0.925 84 L HN 0.306 nan 8.230 nan 0.000 0.446 85 L N -0.348 120.853 121.223 -0.037 0.000 2.585 85 L HA 0.243 4.594 4.340 0.019 0.000 0.226 85 L C 1.213 178.132 176.870 0.083 0.000 1.113 85 L CA -0.421 54.422 54.840 0.004 0.000 0.876 85 L CB -0.010 41.948 42.059 -0.168 0.000 1.072 85 L HN 0.060 nan 8.230 nan 0.000 0.468 86 A N 0.582 123.464 122.820 0.104 0.000 2.454 86 A HA 0.085 4.417 4.320 0.019 0.000 0.260 86 A C 1.293 178.932 177.584 0.093 0.000 1.106 86 A CA -0.077 52.047 52.037 0.145 0.000 0.780 86 A CB 0.504 19.677 19.000 0.289 0.000 1.044 86 A HN 0.210 nan 8.150 nan 0.000 0.498 87 K N 1.853 122.296 120.400 0.070 0.000 2.044 87 K HA -0.026 4.305 4.320 0.019 0.000 0.204 87 K C -0.184 176.423 176.600 0.011 0.000 1.049 87 K CA 1.132 57.433 56.287 0.023 0.000 0.945 87 K CB 0.036 32.544 32.500 0.012 0.000 0.724 87 K HN 0.762 nan 8.250 nan 0.000 0.440 88 N N 1.946 120.657 118.700 0.017 0.000 2.757 88 N HA 0.223 4.975 4.740 0.019 0.000 0.296 88 N C -2.814 172.705 175.510 0.016 0.000 1.874 88 N CA -1.227 51.828 53.050 0.008 0.000 0.885 88 N CB 1.498 39.979 38.487 -0.010 0.000 1.242 88 N HN 0.151 nan 8.380 nan 0.000 0.488 89 P HA 0.017 nan 4.420 nan 0.000 0.262 89 P C 1.081 178.361 177.300 -0.035 0.000 1.182 89 P CA 0.987 64.110 63.100 0.039 0.000 0.761 89 P CB 0.544 32.370 31.700 0.210 0.000 0.795 90 G N 2.067 110.781 108.800 -0.143 0.000 2.189 90 G HA2 -0.231 3.740 3.960 0.019 0.000 0.267 90 G HA3 -0.231 3.740 3.960 0.019 0.000 0.267 90 G C 0.081 174.935 174.900 -0.077 0.000 0.975 90 G CA 0.069 45.095 45.100 -0.124 0.000 0.644 90 G HN 0.550 nan 8.290 nan 0.000 0.537 91 K N 0.794 121.168 120.400 -0.043 0.000 2.240 91 K HA 0.372 4.703 4.320 0.019 0.000 0.271 91 K C 0.271 176.881 176.600 0.017 0.000 1.018 91 K CA -0.640 55.638 56.287 -0.015 0.000 0.874 91 K CB 1.513 34.014 32.500 0.002 0.000 1.098 91 K HN 0.002 nan 8.250 nan 0.000 0.458 92 D N 0.937 121.336 120.400 -0.002 0.000 2.219 92 D HA -0.074 4.578 4.640 0.019 0.000 0.205 92 D C 0.108 176.506 176.300 0.163 0.000 0.970 92 D CA 0.848 54.868 54.000 0.033 0.000 0.851 92 D CB 0.240 40.953 40.800 -0.146 0.000 0.943 92 D HN 0.187 nan 8.370 nan 0.000 0.488 93 L N 0.524 121.820 121.223 0.122 0.000 2.505 93 L HA 0.262 4.613 4.340 0.019 0.000 0.266 93 L C -1.409 175.545 176.870 0.140 0.000 0.954 93 L CA -0.641 54.274 54.840 0.125 0.000 0.852 93 L CB 1.960 44.024 42.059 0.008 0.000 1.282 93 L HN -0.106 nan 8.230 nan 0.000 0.403 94 E N 3.303 123.654 120.200 0.253 0.000 2.199 94 E HA 0.604 4.965 4.350 0.019 0.000 0.265 94 E C -1.286 175.295 176.600 -0.032 0.000 0.882 94 E CA -0.738 55.669 56.400 0.011 0.000 0.759 94 E CB 1.989 31.626 29.700 -0.105 0.000 1.148 94 E HN 0.595 nan 8.360 nan 0.000 0.412 95 E N 1.353 121.540 120.200 -0.021 0.000 2.232 95 E HA 0.481 4.842 4.350 0.019 0.000 0.264 95 E C 0.281 176.877 176.600 -0.006 0.000 0.973 95 E CA -0.710 55.691 56.400 0.001 0.000 0.849 95 E CB 1.619 31.353 29.700 0.057 0.000 1.198 95 E HN 0.886 nan 8.360 nan 0.000 0.407 96 G N 0.291 109.097 108.800 0.011 0.000 2.157 96 G HA2 -0.247 3.724 3.960 0.019 0.000 0.248 96 G HA3 -0.247 3.724 3.960 0.019 0.000 0.248 96 G C 0.122 175.045 174.900 0.039 0.000 0.979 96 G CA 0.038 45.156 45.100 0.030 0.000 0.650 96 G HN 0.327 nan 8.290 nan 0.000 0.529 97 V N 1.365 121.293 119.914 0.023 0.000 2.508 97 V HA 0.471 4.603 4.120 0.019 0.000 0.281 97 V C 0.119 176.335 176.094 0.204 0.000 1.041 97 V CA 0.075 62.419 62.300 0.074 0.000 1.016 97 V CB 1.697 33.536 31.823 0.026 0.000 0.984 97 V HN 0.363 nan 8.190 nan 0.000 0.478 98 D N 6.431 126.931 120.400 0.166 0.000 2.440 98 D HA 0.395 5.046 4.640 0.019 0.000 0.239 98 D C -1.764 174.619 176.300 0.138 0.000 1.084 98 D CA -2.209 51.898 54.000 0.178 0.000 0.843 98 D CB 2.449 43.319 40.800 0.116 0.000 1.097 98 D HN 0.149 nan 8.370 nan 0.000 0.531 99 P HA -0.137 nan 4.420 nan 0.000 0.216 99 P C 0.975 178.314 177.300 0.065 0.000 1.150 99 P CA 1.374 64.534 63.100 0.100 0.000 0.843 99 P CB 0.259 32.018 31.700 0.098 0.000 0.787 100 A N -0.125 122.730 122.820 0.057 0.000 2.125 100 A HA -0.138 4.193 4.320 0.019 0.000 0.219 100 A C 2.156 179.762 177.584 0.036 0.000 1.156 100 A CA 1.765 53.825 52.037 0.039 0.000 0.671 100 A CB -1.401 17.620 19.000 0.034 0.000 0.794 100 A HN 0.348 nan 8.150 nan 0.000 0.459 101 S N -1.323 114.403 115.700 0.044 0.000 2.607 101 S HA 0.090 4.571 4.470 0.019 0.000 0.224 101 S C 0.582 175.200 174.600 0.030 0.000 0.969 101 S CA 0.959 59.181 58.200 0.036 0.000 0.927 101 S CB -1.019 62.206 63.200 0.042 0.000 0.772 101 S HN 0.874 nan 8.310 nan 0.000 0.533 102 T N 2.132 116.702 114.554 0.026 0.000 3.967 102 T HA -0.064 4.297 4.350 0.019 0.000 0.366 102 T C -1.533 173.176 174.700 0.016 0.000 0.759 102 T CA 0.678 62.785 62.100 0.011 0.000 1.971 102 T CB -1.968 66.902 68.868 0.003 0.000 1.806 102 T HN 0.529 nan 8.240 nan 0.000 0.825 103 P HA 0.108 nan 4.420 nan 0.000 0.233 103 P C 1.018 178.360 177.300 0.070 0.000 1.167 103 P CA 0.575 63.707 63.100 0.053 0.000 0.770 103 P CB 0.150 31.876 31.700 0.043 0.000 0.837 104 L N -0.990 120.201 121.223 -0.054 0.000 2.741 104 L HA 0.301 4.652 4.340 0.019 0.000 0.237 104 L C 2.287 178.887 176.870 -0.450 0.000 1.178 104 L CA -0.021 54.633 54.840 -0.310 0.000 0.973 104 L CB -0.495 41.392 42.059 -0.287 0.000 1.255 104 L HN -0.051 nan 8.230 nan 0.000 0.498 105 G N 1.442 110.137 108.800 -0.174 0.000 2.442 105 G HA2 -0.333 3.638 3.960 0.019 0.000 0.219 105 G HA3 -0.333 3.638 3.960 0.019 0.000 0.219 105 G C 1.380 176.165 174.900 -0.192 0.000 1.141 105 G CA 0.994 46.011 45.100 -0.138 0.000 0.763 105 G HN 0.537 nan 8.290 nan 0.000 0.554 106 F N 1.350 121.219 119.950 -0.135 0.000 2.202 106 F HA 0.159 4.693 4.527 0.012 0.000 0.301 106 F C 2.554 178.231 175.800 -0.205 0.000 1.082 106 F CA 0.764 58.675 58.000 -0.149 0.000 1.313 106 F CB -0.718 38.187 39.000 -0.158 0.000 1.024 106 F HN 0.172 nan 8.300 nan 0.000 0.495 107 A N 0.674 122.694 122.820 -1.333 0.000 2.121 107 A HA -0.128 4.203 4.320 0.019 0.000 0.218 107 A C 2.313 179.649 177.584 -0.414 0.000 1.154 107 A CA 1.267 52.667 52.037 -1.060 0.000 0.679 107 A CB -0.853 17.246 19.000 -1.502 0.000 0.795 107 A HN 0.525 nan 8.150 nan 0.000 0.458 108 K N -0.362 119.857 120.400 -0.302 0.000 2.160 108 K HA -0.191 4.140 4.320 0.019 0.000 0.206 108 K C 0.297 176.850 176.600 -0.078 0.000 1.047 108 K CA 1.736 57.938 56.287 -0.143 0.000 0.930 108 K CB -0.035 32.401 32.500 -0.106 0.000 0.720 108 K HN 0.387 nan 8.250 nan 0.000 0.450 109 D N 0.419 120.778 120.400 -0.067 0.000 2.398 109 D HA 0.006 4.657 4.640 0.019 0.000 0.210 109 D C 0.337 176.645 176.300 0.013 0.000 1.094 109 D CA 0.096 54.086 54.000 -0.016 0.000 0.839 109 D CB 0.536 41.335 40.800 -0.001 0.000 0.963 109 D HN 0.112 nan 8.370 nan 0.000 0.506 110 V N -1.101 118.825 119.914 0.019 0.000 3.264 110 V HA 0.260 4.392 4.120 0.019 0.000 0.304 110 V C 1.561 177.701 176.094 0.076 0.000 1.086 110 V CA -0.592 61.756 62.300 0.080 0.000 1.090 110 V CB 1.439 33.356 31.823 0.156 0.000 1.112 110 V HN -0.198 nan 8.190 nan 0.000 0.472 111 R N 0.577 121.130 120.500 0.087 0.000 2.073 111 R HA -0.036 4.315 4.340 0.019 0.000 0.234 111 R C 0.863 177.192 176.300 0.049 0.000 1.134 111 R CA 1.625 57.759 56.100 0.057 0.000 0.952 111 R CB -0.244 30.086 30.300 0.050 0.000 0.850 111 R HN 0.837 nan 8.270 nan 0.000 0.433 112 N N 0.352 119.099 118.700 0.080 0.000 2.699 112 N HA 0.147 4.898 4.740 0.019 0.000 0.232 112 N C -0.130 175.457 175.510 0.128 0.000 1.027 112 N CA -0.077 52.975 53.050 0.003 0.000 0.920 112 N CB 1.477 39.848 38.487 -0.194 0.000 1.148 112 N HN 0.149 nan 8.380 nan 0.000 0.509 113 A N 2.830 125.716 122.820 0.109 0.000 2.066 113 A HA 0.045 4.376 4.320 0.019 0.000 0.218 113 A C 2.042 179.726 177.584 0.165 0.000 1.157 113 A CA 1.350 53.494 52.037 0.178 0.000 0.670 113 A CB -0.344 18.706 19.000 0.082 0.000 0.804 113 A HN 0.632 nan 8.150 nan 0.000 0.453 114 A N -0.611 122.236 122.820 0.044 0.000 1.978 114 A HA -0.213 4.118 4.320 0.019 0.000 0.220 114 A C 1.803 179.402 177.584 0.025 0.000 1.170 114 A CA 1.701 53.750 52.037 0.020 0.000 0.636 114 A CB -1.017 17.961 19.000 -0.037 0.000 0.810 114 A HN 0.754 nan 8.150 nan 0.000 0.448 115 H N -2.565 116.448 119.070 -0.095 0.000 2.426 115 H HA -0.174 4.395 4.556 0.020 0.000 0.298 115 H C 1.292 176.298 175.328 -0.536 0.000 1.107 115 H CA 1.687 57.522 56.048 -0.354 0.000 1.298 115 H CB -0.099 29.320 29.762 -0.572 0.000 1.377 115 H HN 0.635 nan 8.280 nan 0.000 0.519 116 F N -1.485 118.553 119.950 0.148 0.000 2.678 116 F HA 0.149 4.680 4.527 0.006 0.000 0.291 116 F C 1.780 177.610 175.800 0.049 0.000 1.123 116 F CA 0.159 58.198 58.000 0.066 0.000 1.395 116 F CB 0.375 39.364 39.000 -0.019 0.000 1.121 116 F HN 0.045 nan 8.300 nan 0.000 0.592 117 I N -0.723 119.953 120.570 0.176 0.000 2.726 117 I HA 0.044 4.225 4.170 0.019 0.000 0.243 117 I C 2.486 178.667 176.117 0.106 0.000 1.082 117 I CA 0.922 62.300 61.300 0.130 0.000 1.447 117 I CB -0.632 37.430 38.000 0.103 0.000 1.250 117 I HN -0.010 nan 8.210 nan 0.000 0.453 118 A N 0.867 123.741 122.820 0.090 0.000 1.855 118 A HA 0.174 4.505 4.320 0.019 0.000 0.213 118 A C 1.600 179.232 177.584 0.081 0.000 1.195 118 A CA 1.208 53.295 52.037 0.084 0.000 0.610 118 A CB -1.213 17.841 19.000 0.090 0.000 0.837 118 A HN 0.382 nan 8.150 nan 0.000 0.444 119 G N -1.436 107.405 108.800 0.068 0.000 2.507 119 G HA2 0.426 4.397 3.960 0.019 0.000 0.271 119 G HA3 0.426 4.397 3.960 0.019 0.000 0.271 119 G C 0.477 175.399 174.900 0.038 0.000 1.189 119 G CA 0.041 45.170 45.100 0.047 0.000 0.859 119 G HN 0.712 nan 8.290 nan 0.000 0.542 120 G N -0.395 108.430 108.800 0.042 0.000 3.636 120 G HA2 0.553 4.524 3.960 0.019 0.000 0.260 120 G HA3 0.553 4.524 3.960 0.019 0.000 0.260 120 G C 0.941 175.844 174.900 0.006 0.000 1.014 120 G CA 0.825 45.958 45.100 0.055 0.000 1.797 120 G HN 1.932 nan 8.290 nan 0.000 0.637 121 A N 0.650 123.410 122.820 -0.100 0.000 2.519 121 A HA -0.134 4.197 4.320 0.019 0.000 0.297 121 A C 0.576 178.040 177.584 -0.199 0.000 1.472 121 A CA 1.115 52.991 52.037 -0.268 0.000 0.739 121 A CB -2.119 16.886 19.000 0.008 0.000 1.096 121 A HN 1.554 nan 8.150 nan 0.000 0.414 122 N N -1.519 117.065 118.700 -0.193 0.000 2.774 122 N HA 0.694 5.445 4.740 0.019 0.000 0.264 122 N C -0.250 175.200 175.510 -0.100 0.000 1.415 122 N CA -0.220 52.761 53.050 -0.116 0.000 0.815 122 N CB 0.520 38.999 38.487 -0.013 0.000 1.514 122 N HN 1.016 nan 8.380 nan 0.000 0.523 123 S N -0.436 115.235 115.700 -0.047 0.000 2.573 123 S HA 0.420 4.902 4.470 0.019 0.000 0.277 123 S C -0.115 174.543 174.600 0.097 0.000 1.346 123 S CA -0.445 57.774 58.200 0.031 0.000 1.034 123 S CB -0.222 62.993 63.200 0.026 0.000 0.879 123 S HN 0.510 nan 8.310 nan 0.000 0.528 124 L N 1.189 122.498 121.223 0.144 0.000 2.303 124 L HA 0.510 4.862 4.340 0.019 0.000 0.256 124 L C -0.665 176.271 176.870 0.110 0.000 1.034 124 L CA -1.369 53.545 54.840 0.123 0.000 0.832 124 L CB 2.113 44.236 42.059 0.106 0.000 1.403 124 L HN 0.517 nan 8.230 nan 0.000 0.419 125 V N 2.218 122.223 119.914 0.153 0.000 2.056 125 V HA 0.305 4.436 4.120 0.019 0.000 0.267 125 V C 0.034 176.263 176.094 0.224 0.000 1.535 125 V CA 0.036 62.440 62.300 0.173 0.000 1.475 125 V CB -0.820 31.109 31.823 0.177 0.000 1.441 125 V HN 0.706 nan 8.190 nan 0.000 0.500 126 M N 0.637 120.311 119.600 0.124 0.000 2.773 126 M HA 0.883 5.374 4.480 0.019 0.000 0.270 126 M C -0.059 176.285 176.300 0.073 0.000 1.238 126 M CA -0.567 54.753 55.300 0.034 0.000 0.832 126 M CB 1.689 34.137 32.600 -0.253 0.000 1.672 126 M HN 0.180 nan 8.290 nan 0.000 0.480 127 G N -0.174 108.662 108.800 0.060 0.000 2.671 127 G HA2 0.643 4.614 3.960 0.019 0.000 0.275 127 G HA3 0.643 4.614 3.960 0.019 0.000 0.275 127 G C 0.432 175.342 174.900 0.016 0.000 1.368 127 G CA -0.407 44.735 45.100 0.070 0.000 1.044 127 G HN 1.023 nan 8.290 nan 0.000 0.543 128 A N -0.886 121.951 122.820 0.029 0.000 2.209 128 A HA 0.154 4.485 4.320 0.019 0.000 0.212 128 A C 1.695 179.275 177.584 -0.008 0.000 1.158 128 A CA 0.991 53.035 52.037 0.011 0.000 0.742 128 A CB -0.192 18.818 19.000 0.018 0.000 0.790 128 A HN 0.335 nan 8.150 nan 0.000 0.472 129 M N -1.533 118.062 119.600 -0.010 0.000 2.404 129 M HA 0.219 4.710 4.480 0.019 0.000 0.271 129 M C 1.286 177.560 176.300 -0.044 0.000 1.128 129 M CA 0.655 55.946 55.300 -0.016 0.000 0.982 129 M CB -0.317 32.285 32.600 0.003 0.000 1.445 129 M HN 0.676 nan 8.290 nan 0.000 0.495 130 G N 1.746 110.495 108.800 -0.087 0.000 2.159 130 G HA2 -0.206 3.765 3.960 0.019 0.000 0.256 130 G HA3 -0.206 3.765 3.960 0.019 0.000 0.256 130 G C 0.014 174.800 174.900 -0.190 0.000 0.977 130 G CA 0.438 45.444 45.100 -0.158 0.000 0.652 130 G HN 0.601 nan 8.290 nan 0.000 0.531 131 E N 1.550 121.698 120.200 -0.086 0.000 2.257 131 E HA 0.276 4.638 4.350 0.019 0.000 0.278 131 E C -0.233 176.350 176.600 -0.027 0.000 1.049 131 E CA -0.457 55.929 56.400 -0.022 0.000 0.876 131 E CB 0.306 30.037 29.700 0.053 0.000 1.035 131 E HN 0.538 nan 8.360 nan 0.000 0.419 132 H N 2.454 121.558 119.070 0.056 0.000 2.732 132 H HA 0.077 4.648 4.556 0.024 0.000 0.351 132 H C -0.462 174.929 175.328 0.106 0.000 1.090 132 H CA -0.214 55.888 56.048 0.090 0.000 1.431 132 H CB 0.395 30.191 29.762 0.055 0.000 1.447 132 H HN 0.646 nan 8.280 nan 0.000 0.582 133 W N 2.866 124.255 121.300 0.150 0.000 2.231 133 W HA -0.023 4.646 4.660 0.015 0.000 0.341 133 W C -0.161 176.300 176.519 -0.097 0.000 1.298 133 W CA 0.444 57.856 57.345 0.110 0.000 1.266 133 W CB 0.202 29.742 29.460 0.135 0.000 1.172 133 W HN 0.646 nan 8.180 nan 0.000 0.568 134 N N 2.288 120.192 118.700 -1.326 0.000 2.284 134 N HA 0.410 5.161 4.740 0.019 0.000 0.289 134 N C 0.789 175.325 175.510 -1.624 0.000 1.179 134 N CA -0.041 52.322 53.050 -1.145 0.000 0.774 134 N CB 1.613 39.420 38.487 -1.133 0.000 1.548 134 N HN 0.476 nan 8.380 nan 0.000 0.473 135 G N 0.209 108.505 108.800 -0.839 0.000 2.559 135 G HA2 -0.199 3.772 3.960 0.019 0.000 0.216 135 G HA3 -0.199 3.772 3.960 0.019 0.000 0.216 135 G C 0.960 175.578 174.900 -0.469 0.000 1.126 135 G CA 0.551 45.313 45.100 -0.564 0.000 0.778 135 G HN 0.660 nan 8.290 nan 0.000 0.543 136 E N -0.171 119.724 120.200 -0.508 0.000 2.516 136 E HA -0.005 4.357 4.350 0.019 0.000 0.199 136 E C 1.194 177.681 176.600 -0.187 0.000 1.069 136 E CA 0.123 56.340 56.400 -0.305 0.000 0.876 136 E CB -0.244 29.297 29.700 -0.265 0.000 0.843 136 E HN 0.504 nan 8.360 nan 0.000 0.530 137 Y N -0.888 119.155 120.300 -0.429 0.000 2.583 137 Y HA 0.124 4.684 4.550 0.016 0.000 0.293 137 Y C 0.374 176.216 175.900 -0.097 0.000 1.157 137 Y CA -0.293 57.611 58.100 -0.326 0.000 1.315 137 Y CB -0.210 37.931 38.460 -0.532 0.000 1.021 137 Y HN -0.157 nan 8.280 nan 0.000 0.536 138 V N 0.806 120.748 119.914 0.046 0.000 2.481 138 V HA 0.173 4.304 4.120 0.019 0.000 0.286 138 V C -0.809 175.311 176.094 0.043 0.000 1.042 138 V CA -0.943 61.404 62.300 0.078 0.000 0.928 138 V CB 1.619 33.450 31.823 0.014 0.000 0.986 138 V HN -0.007 nan 8.190 nan 0.000 0.462 139 F N 3.826 123.664 119.950 -0.186 0.000 2.403 139 F HA 0.592 5.130 4.527 0.018 0.000 0.355 139 F C 0.103 175.783 175.800 -0.200 0.000 1.119 139 F CA -0.085 57.737 58.000 -0.296 0.000 1.007 139 F CB 1.686 40.242 39.000 -0.742 0.000 1.194 139 F HN 0.436 nan 8.300 nan 0.000 0.443 140 T N 3.608 117.845 114.554 -0.528 0.000 3.135 140 T HA 0.182 4.543 4.350 0.019 0.000 0.357 140 T C 0.559 175.000 174.700 -0.431 0.000 1.112 140 T CA 0.244 62.158 62.100 -0.309 0.000 1.290 140 T CB 0.098 68.934 68.868 -0.053 0.000 1.018 140 T HN 0.691 nan 8.240 nan 0.000 0.527 141 S N 2.067 117.430 115.700 -0.563 0.000 2.501 141 S HA 0.350 4.831 4.470 0.019 0.000 0.220 141 S C 2.050 176.529 174.600 -0.200 0.000 0.997 141 S CA 0.882 58.814 58.200 -0.447 0.000 0.919 141 S CB -0.199 62.743 63.200 -0.430 0.000 0.778 141 S HN 1.595 nan 8.310 nan 0.000 0.523 142 G N 1.756 110.468 108.800 -0.146 0.000 2.234 142 G HA2 -0.295 3.676 3.960 0.019 0.000 0.260 142 G HA3 -0.295 3.676 3.960 0.019 0.000 0.260 142 G C 0.011 174.834 174.900 -0.130 0.000 0.987 142 G CA 0.239 45.269 45.100 -0.118 0.000 0.625 142 G HN 0.685 nan 8.290 nan 0.000 0.532 143 N N 0.792 119.437 118.700 -0.091 0.000 2.414 143 N HA 0.361 5.113 4.740 0.019 0.000 0.256 143 N C 1.444 176.919 175.510 -0.059 0.000 1.029 143 N CA -0.226 52.783 53.050 -0.069 0.000 0.948 143 N CB 1.266 39.743 38.487 -0.018 0.000 1.102 143 N HN 0.173 nan 8.380 nan 0.000 0.496 144 L N 6.120 127.269 121.223 -0.123 0.000 1.989 144 L HA -0.071 4.280 4.340 0.019 0.000 0.211 144 L C 1.904 178.754 176.870 -0.034 0.000 1.071 144 L CA 1.733 56.500 54.840 -0.121 0.000 0.749 144 L CB -0.402 41.537 42.059 -0.200 0.000 0.890 144 L HN 0.686 nan 8.230 nan 0.000 0.431 145 I N -1.257 119.289 120.570 -0.040 0.000 2.252 145 I HA -0.265 3.916 4.170 0.019 0.000 0.245 145 I C 2.351 178.495 176.117 0.046 0.000 1.102 145 I CA 1.011 62.306 61.300 -0.009 0.000 1.385 145 I CB -0.354 37.630 38.000 -0.027 0.000 1.064 145 I HN 0.329 nan 8.210 nan 0.000 0.414 146 L N 0.896 122.163 121.223 0.073 0.000 2.012 146 L HA -0.256 4.096 4.340 0.019 0.000 0.210 146 L C 1.936 178.948 176.870 0.236 0.000 1.073 146 L CA 2.056 56.984 54.840 0.147 0.000 0.748 146 L CB -0.758 41.417 42.059 0.193 0.000 0.891 146 L HN 0.175 nan 8.230 nan 0.000 0.431 147 D N -0.587 119.966 120.400 0.256 0.000 2.117 147 D HA -0.186 4.466 4.640 0.019 0.000 0.197 147 D C 2.335 178.755 176.300 0.200 0.000 0.987 147 D CA 1.570 55.752 54.000 0.304 0.000 0.829 147 D CB -0.225 40.695 40.800 0.200 0.000 0.961 147 D HN 0.360 nan 8.370 nan 0.000 0.460 148 L N 0.068 121.355 121.223 0.106 0.000 2.093 148 L HA -0.131 4.221 4.340 0.019 0.000 0.208 148 L C 2.340 179.262 176.870 0.088 0.000 1.085 148 L CA 0.319 55.184 54.840 0.040 0.000 0.755 148 L CB -0.258 41.855 42.059 0.090 0.000 0.904 148 L HN 0.080 nan 8.230 nan 0.000 0.435 149 L N -0.600 120.688 121.223 0.108 0.000 2.017 149 L HA -0.280 4.071 4.340 0.019 0.000 0.208 149 L C 2.701 179.674 176.870 0.171 0.000 1.073 149 L CA 1.883 56.795 54.840 0.120 0.000 0.745 149 L CB -0.924 41.171 42.059 0.060 0.000 0.894 149 L HN 0.304 nan 8.230 nan 0.000 0.432 150 H N -0.259 118.835 119.070 0.041 0.000 2.319 150 H HA -0.195 4.372 4.556 0.018 0.000 0.297 150 H C 1.751 177.179 175.328 0.166 0.000 1.097 150 H CA 2.225 58.291 56.048 0.030 0.000 1.285 150 H CB 0.043 29.713 29.762 -0.153 0.000 1.368 150 H HN 0.428 nan 8.280 nan 0.000 0.495 151 N N 0.302 119.057 118.700 0.093 0.000 2.188 151 N HA -0.132 4.619 4.740 0.019 0.000 0.184 151 N C 1.952 177.486 175.510 0.040 0.000 1.018 151 N CA 0.882 53.920 53.050 -0.021 0.000 0.858 151 N CB -0.923 37.233 38.487 -0.553 0.000 0.989 151 N HN 0.318 nan 8.380 nan 0.000 0.426 152 F N 1.082 121.035 119.950 0.005 0.000 2.069 152 F HA -0.200 4.339 4.527 0.020 0.000 0.298 152 F C 2.195 178.036 175.800 0.069 0.000 1.113 152 F CA 1.179 59.253 58.000 0.124 0.000 1.214 152 F CB -0.536 38.546 39.000 0.138 0.000 0.978 152 F HN -0.014 nan 8.300 nan 0.000 0.474 153 F N 0.598 120.578 119.950 0.050 0.000 2.095 153 F HA -0.228 4.310 4.527 0.018 0.000 0.298 153 F C 2.188 177.871 175.800 -0.195 0.000 1.104 153 F CA 1.806 59.745 58.000 -0.102 0.000 1.232 153 F CB -0.909 38.041 39.000 -0.082 0.000 0.987 153 F HN 0.078 nan 8.300 nan 0.000 0.475 154 L N 0.211 121.165 121.223 -0.448 0.000 2.012 154 L HA -0.227 4.125 4.340 0.019 0.000 0.210 154 L C 2.485 179.177 176.870 -0.296 0.000 1.073 154 L CA 1.836 56.443 54.840 -0.387 0.000 0.748 154 L CB -0.567 41.401 42.059 -0.151 0.000 0.891 154 L HN 0.193 nan 8.230 nan 0.000 0.431 155 E N -0.389 119.720 120.200 -0.151 0.000 2.077 155 E HA -0.192 4.169 4.350 0.019 0.000 0.193 155 E C 2.097 178.541 176.600 -0.261 0.000 0.989 155 E CA 1.795 58.142 56.400 -0.088 0.000 0.800 155 E CB -0.311 29.423 29.700 0.057 0.000 0.746 155 E HN 0.613 nan 8.360 nan 0.000 0.452 156 V N -1.176 118.488 119.914 -0.417 0.000 2.719 156 V HA 0.058 4.190 4.120 0.019 0.000 0.252 156 V C 2.310 178.126 176.094 -0.463 0.000 1.065 156 V CA 1.384 63.443 62.300 -0.401 0.000 1.086 156 V CB -0.696 30.888 31.823 -0.399 0.000 0.700 156 V HN 0.115 nan 8.190 nan 0.000 0.467 157 A N 1.081 123.443 122.820 -0.764 0.000 1.877 157 A HA 0.075 4.406 4.320 0.019 0.000 0.216 157 A C 2.531 179.672 177.584 -0.738 0.000 1.186 157 A CA 2.347 53.792 52.037 -0.987 0.000 0.620 157 A CB -1.163 16.691 19.000 -1.910 0.000 0.822 157 A HN 0.933 nan 8.150 nan 0.000 0.443 158 A N -0.278 122.242 122.820 -0.500 0.000 1.908 158 A HA -0.220 4.112 4.320 0.019 0.000 0.218 158 A C 2.272 179.772 177.584 -0.141 0.000 1.181 158 A CA 1.885 53.781 52.037 -0.234 0.000 0.627 158 A CB -0.563 18.392 19.000 -0.076 0.000 0.818 158 A HN 0.562 nan 8.150 nan 0.000 0.445 159 R N -0.830 119.574 120.500 -0.160 0.000 2.091 159 R HA -0.136 4.215 4.340 0.019 0.000 0.238 159 R C 2.126 178.382 176.300 -0.072 0.000 1.136 159 R CA 2.075 58.110 56.100 -0.108 0.000 0.959 159 R CB -0.642 29.579 30.300 -0.132 0.000 0.856 159 R HN 0.509 nan 8.270 nan 0.000 0.437 160 T N 0.160 114.655 114.554 -0.098 0.000 2.720 160 T HA -0.139 4.222 4.350 0.019 0.000 0.268 160 T C 1.421 176.179 174.700 0.098 0.000 1.037 160 T CA 1.667 63.755 62.100 -0.021 0.000 1.144 160 T CB -0.387 68.448 68.868 -0.054 0.000 0.864 160 T HN 0.421 nan 8.240 nan 0.000 0.444 161 H N 1.262 120.280 119.070 -0.087 0.000 2.353 161 H HA 0.099 4.669 4.556 0.023 0.000 0.300 161 H C 2.353 177.682 175.328 0.001 0.000 1.090 161 H CA 0.888 56.920 56.048 -0.026 0.000 1.327 161 H CB -0.177 29.590 29.762 0.007 0.000 1.383 161 H HN 0.311 nan 8.280 nan 0.000 0.508 162 K N 0.174 120.648 120.400 0.122 0.000 2.063 162 K HA -0.110 4.222 4.320 0.019 0.000 0.208 162 K C 2.251 178.901 176.600 0.083 0.000 1.048 162 K CA 1.131 57.467 56.287 0.081 0.000 0.928 162 K CB -0.255 32.264 32.500 0.031 0.000 0.713 162 K HN 0.191 nan 8.250 nan 0.000 0.442 163 L N 0.481 121.727 121.223 0.039 0.000 2.046 163 L HA -0.194 4.157 4.340 0.019 0.000 0.208 163 L C 2.542 179.468 176.870 0.094 0.000 1.077 163 L CA 1.315 56.173 54.840 0.029 0.000 0.747 163 L CB -0.320 41.724 42.059 -0.024 0.000 0.896 163 L HN 0.148 nan 8.230 nan 0.000 0.432 164 R N -0.759 119.776 120.500 0.059 0.000 2.066 164 R HA -0.119 4.233 4.340 0.019 0.000 0.232 164 R C 2.241 178.575 176.300 0.057 0.000 1.131 164 R CA 1.231 57.355 56.100 0.040 0.000 0.955 164 R CB -0.533 29.756 30.300 -0.018 0.000 0.851 164 R HN 0.148 nan 8.270 nan 0.000 0.432 165 V N 0.295 120.247 119.914 0.063 0.000 2.343 165 V HA -0.285 3.846 4.120 0.019 0.000 0.247 165 V C 1.941 178.087 176.094 0.087 0.000 1.051 165 V CA 1.748 64.085 62.300 0.060 0.000 1.036 165 V CB -0.625 31.235 31.823 0.062 0.000 0.654 165 V HN 0.320 nan 8.190 nan 0.000 0.451 166 Y N 1.500 121.802 120.300 0.004 0.000 2.193 166 Y HA -0.279 4.283 4.550 0.020 0.000 0.285 166 Y C 2.431 178.332 175.900 0.001 0.000 1.166 166 Y CA 2.182 60.285 58.100 0.005 0.000 1.181 166 Y CB -0.120 38.344 38.460 0.006 0.000 0.976 166 Y HN 0.376 nan 8.280 nan 0.000 0.520 167 E N -0.599 119.698 120.200 0.163 0.000 2.418 167 E HA -0.127 4.235 4.350 0.019 0.000 0.197 167 E C 1.798 178.393 176.600 -0.009 0.000 1.026 167 E CA 0.826 57.271 56.400 0.075 0.000 0.862 167 E CB -0.096 29.667 29.700 0.105 0.000 0.799 167 E HN 0.630 nan 8.360 nan 0.000 0.518 168 M N -0.425 119.164 119.600 -0.019 0.000 2.501 168 M HA 0.029 4.520 4.480 0.019 0.000 0.261 168 M C 0.916 177.185 176.300 -0.051 0.000 1.129 168 M CA 0.626 55.911 55.300 -0.026 0.000 1.126 168 M CB 0.921 33.515 32.600 -0.009 0.000 1.359 168 M HN -0.164 nan 8.290 nan 0.000 0.471 169 T N 0.379 114.877 114.554 -0.094 0.000 2.971 169 T HA 0.200 4.561 4.350 0.019 0.000 0.304 169 T C -0.854 173.734 174.700 -0.188 0.000 1.038 169 T CA -0.844 61.192 62.100 -0.106 0.000 1.007 169 T CB 1.223 70.048 68.868 -0.071 0.000 1.055 169 T HN 0.304 nan 8.240 nan 0.000 0.451 170 D N 3.157 123.464 120.400 -0.155 0.000 2.358 170 D HA 0.035 4.687 4.640 0.019 0.000 0.224 170 D C 0.493 176.716 176.300 -0.128 0.000 1.123 170 D CA -0.339 53.554 54.000 -0.179 0.000 0.833 170 D CB -0.233 40.487 40.800 -0.132 0.000 0.946 170 D HN 0.470 nan 8.370 nan 0.000 0.505 171 N N 1.609 120.246 118.700 -0.105 0.000 2.411 171 N HA -0.029 4.723 4.740 0.019 0.000 0.261 171 N C -1.581 173.887 175.510 -0.070 0.000 1.248 171 N CA -0.824 52.181 53.050 -0.075 0.000 0.885 171 N CB 1.539 39.989 38.487 -0.063 0.000 1.062 171 N HN -0.090 nan 8.380 nan 0.000 0.471 172 P HA -0.069 nan 4.420 nan 0.000 0.219 172 P C 1.435 178.723 177.300 -0.020 0.000 1.150 172 P CA 0.546 63.628 63.100 -0.031 0.000 0.814 172 P CB 0.325 32.012 31.700 -0.023 0.000 0.787 173 V N 0.507 120.396 119.914 -0.042 0.000 2.307 173 V HA -0.223 3.908 4.120 0.019 0.000 0.245 173 V C 2.552 178.624 176.094 -0.035 0.000 1.045 173 V CA 2.214 64.481 62.300 -0.055 0.000 1.024 173 V CB -1.883 29.873 31.823 -0.112 0.000 0.651 173 V HN 0.090 nan 8.190 nan 0.000 0.449 174 A N 0.122 122.919 122.820 -0.038 0.000 1.902 174 A HA -0.218 4.113 4.320 0.019 0.000 0.217 174 A C 2.411 180.014 177.584 0.032 0.000 1.181 174 A CA 1.856 53.884 52.037 -0.015 0.000 0.623 174 A CB -0.507 18.476 19.000 -0.029 0.000 0.818 174 A HN 0.498 nan 8.150 nan 0.000 0.443 175 R N -1.005 119.507 120.500 0.021 0.000 2.115 175 R HA -0.108 4.243 4.340 0.019 0.000 0.230 175 R C 2.185 178.596 176.300 0.185 0.000 1.111 175 R CA 1.339 57.507 56.100 0.112 0.000 0.976 175 R CB -0.194 30.112 30.300 0.011 0.000 0.870 175 R HN 0.631 nan 8.270 nan 0.000 0.445 176 E N 1.095 121.372 120.200 0.128 0.000 2.051 176 E HA -0.192 4.170 4.350 0.019 0.000 0.192 176 E C 1.926 178.635 176.600 0.181 0.000 0.991 176 E CA 1.238 57.745 56.400 0.178 0.000 0.799 176 E CB -0.097 29.676 29.700 0.123 0.000 0.748 176 E HN 0.065 nan 8.360 nan 0.000 0.449 177 M N 0.237 119.894 119.600 0.095 0.000 2.080 177 M HA -0.164 4.327 4.480 0.019 0.000 0.260 177 M C 2.047 178.399 176.300 0.086 0.000 1.068 177 M CA 1.639 56.976 55.300 0.062 0.000 1.109 177 M CB -0.469 32.138 32.600 0.012 0.000 1.342 177 M HN 0.239 nan 8.290 nan 0.000 0.405 178 I N -0.077 120.563 120.570 0.115 0.000 2.252 178 I HA -0.169 4.012 4.170 0.019 0.000 0.245 178 I C 2.597 178.773 176.117 0.099 0.000 1.102 178 I CA 1.143 62.510 61.300 0.112 0.000 1.385 178 I CB -1.070 37.047 38.000 0.196 0.000 1.064 178 I HN 0.404 nan 8.210 nan 0.000 0.414 179 G N 0.163 109.071 108.800 0.179 0.000 2.446 179 G HA2 -0.346 3.625 3.960 0.019 0.000 0.217 179 G HA3 -0.346 3.625 3.960 0.019 0.000 0.217 179 G C 1.647 176.662 174.900 0.192 0.000 1.168 179 G CA 0.873 46.086 45.100 0.189 0.000 0.771 179 G HN 0.339 nan 8.290 nan 0.000 0.551 180 Y N 1.076 121.371 120.300 -0.008 0.000 2.145 180 Y HA 0.019 4.580 4.550 0.018 0.000 0.286 180 Y C 2.578 178.356 175.900 -0.203 0.000 1.145 180 Y CA 1.297 59.216 58.100 -0.302 0.000 1.148 180 Y CB -0.220 37.895 38.460 -0.574 0.000 0.981 180 Y HN 0.097 nan 8.280 nan 0.000 0.507 181 L N -0.609 120.500 121.223 -0.190 0.000 2.291 181 L HA -0.176 4.175 4.340 0.019 0.000 0.214 181 L C 2.283 179.017 176.870 -0.226 0.000 1.120 181 L CA 0.566 55.217 54.840 -0.314 0.000 0.799 181 L CB -0.506 41.406 42.059 -0.245 0.000 0.925 181 L HN 0.305 nan 8.230 nan 0.000 0.446 182 L N -0.852 120.287 121.223 -0.139 0.000 2.017 182 L HA -0.213 4.139 4.340 0.019 0.000 0.208 182 L C 2.529 179.318 176.870 -0.135 0.000 1.073 182 L CA 1.027 55.797 54.840 -0.117 0.000 0.745 182 L CB -0.510 41.493 42.059 -0.093 0.000 0.894 182 L HN 0.056 nan 8.230 nan 0.000 0.432 183 V N -0.492 119.335 119.914 -0.145 0.000 2.295 183 V HA -0.240 3.892 4.120 0.019 0.000 0.246 183 V C 2.696 178.664 176.094 -0.210 0.000 1.049 183 V CA 1.531 63.763 62.300 -0.114 0.000 1.024 183 V CB -0.642 31.169 31.823 -0.021 0.000 0.648 183 V HN 0.411 nan 8.190 nan 0.000 0.447 184 R N 0.758 121.019 120.500 -0.399 0.000 2.081 184 R HA -0.065 4.286 4.340 0.019 0.000 0.235 184 R C 2.454 178.419 176.300 -0.558 0.000 1.131 184 R CA 1.509 57.334 56.100 -0.458 0.000 0.960 184 R CB -1.550 28.479 30.300 -0.451 0.000 0.856 184 R HN 0.559 nan 8.270 nan 0.000 0.436 185 G N 0.238 108.823 108.800 -0.358 0.000 2.432 185 G HA2 -0.181 3.790 3.960 0.019 0.000 0.219 185 G HA3 -0.181 3.790 3.960 0.019 0.000 0.219 185 G C 1.613 176.421 174.900 -0.153 0.000 1.135 185 G CA 0.868 45.831 45.100 -0.228 0.000 0.767 185 G HN 0.466 nan 8.290 nan 0.000 0.550 186 G N 0.523 109.245 108.800 -0.131 0.000 2.418 186 G HA2 -0.151 3.820 3.960 0.019 0.000 0.217 186 G HA3 -0.151 3.820 3.960 0.019 0.000 0.217 186 G C 1.762 176.664 174.900 0.003 0.000 1.158 186 G CA 1.148 46.221 45.100 -0.046 0.000 0.771 186 G HN 0.307 nan 8.290 nan 0.000 0.545 187 V N 0.524 120.396 119.914 -0.070 0.000 2.295 187 V HA -0.230 3.901 4.120 0.019 0.000 0.246 187 V C 2.438 178.449 176.094 -0.137 0.000 1.049 187 V CA 2.258 64.498 62.300 -0.100 0.000 1.024 187 V CB -0.851 30.810 31.823 -0.270 0.000 0.648 187 V HN 0.568 nan 8.190 nan 0.000 0.447 188 H N -0.198 118.747 119.070 -0.208 0.000 2.353 188 H HA -0.090 4.477 4.556 0.019 0.000 0.300 188 H C 2.349 177.563 175.328 -0.191 0.000 1.090 188 H CA 1.040 56.902 56.048 -0.311 0.000 1.327 188 H CB -0.107 29.561 29.762 -0.156 0.000 1.383 188 H HN 0.476 nan 8.280 nan 0.000 0.508 189 A N 1.370 124.253 122.820 0.105 0.000 1.902 189 A HA -0.163 4.169 4.320 0.019 0.000 0.217 189 A C 2.576 180.324 177.584 0.273 0.000 1.181 189 A CA 1.462 53.566 52.037 0.112 0.000 0.623 189 A CB -0.938 17.993 19.000 -0.114 0.000 0.818 189 A HN 0.473 nan 8.150 nan 0.000 0.443 190 A N -0.210 122.756 122.820 0.243 0.000 1.902 190 A HA 0.144 4.476 4.320 0.019 0.000 0.217 190 A C 2.502 180.328 177.584 0.404 0.000 1.181 190 A CA 2.169 54.420 52.037 0.357 0.000 0.623 190 A CB -0.984 18.270 19.000 0.423 0.000 0.818 190 A HN 1.055 nan 8.150 nan 0.000 0.443 191 A N -1.318 121.679 122.820 0.295 0.000 1.898 191 A HA -0.028 4.303 4.320 0.019 0.000 0.216 191 A C 2.070 179.746 177.584 0.153 0.000 1.181 191 A CA 1.537 53.698 52.037 0.206 0.000 0.620 191 A CB -0.783 18.085 19.000 -0.220 0.000 0.819 191 A HN 0.546 nan 8.150 nan 0.000 0.442 192 Y N 0.318 120.753 120.300 0.224 0.000 2.242 192 Y HA -0.031 4.530 4.550 0.018 0.000 0.291 192 Y C 2.748 178.803 175.900 0.259 0.000 1.137 192 Y CA 0.364 58.604 58.100 0.232 0.000 1.181 192 Y CB -1.254 37.348 38.460 0.237 0.000 0.989 192 Y HN 0.299 nan 8.280 nan 0.000 0.527 193 G N -0.071 109.016 108.800 0.479 0.000 2.421 193 G HA2 -0.248 3.724 3.960 0.019 0.000 0.216 193 G HA3 -0.248 3.724 3.960 0.019 0.000 0.216 193 G C 1.733 176.721 174.900 0.147 0.000 1.171 193 G CA 0.889 46.115 45.100 0.209 0.000 0.775 193 G HN 0.316 nan 8.290 nan 0.000 0.543 194 K N 0.538 121.060 120.400 0.204 0.000 2.097 194 K HA 0.073 4.404 4.320 0.019 0.000 0.206 194 K C 2.942 179.653 176.600 0.185 0.000 1.049 194 K CA 0.913 57.295 56.287 0.159 0.000 0.933 194 K CB -0.200 32.398 32.500 0.162 0.000 0.717 194 K HN 0.269 nan 8.250 nan 0.000 0.442 195 A N 1.414 124.388 122.820 0.256 0.000 1.877 195 A HA -0.149 4.183 4.320 0.019 0.000 0.216 195 A C 2.124 179.875 177.584 0.278 0.000 1.186 195 A CA 1.292 53.544 52.037 0.358 0.000 0.620 195 A CB -0.662 18.610 19.000 0.454 0.000 0.822 195 A HN 0.156 nan 8.150 nan 0.000 0.443 196 L N -0.899 120.429 121.223 0.174 0.000 2.046 196 L HA -0.218 4.133 4.340 0.019 0.000 0.208 196 L C 2.659 179.558 176.870 0.049 0.000 1.077 196 L CA 1.852 56.734 54.840 0.070 0.000 0.747 196 L CB -0.475 41.573 42.059 -0.018 0.000 0.896 196 L HN 0.579 nan 8.230 nan 0.000 0.432 197 E N 0.034 120.266 120.200 0.052 0.000 2.085 197 E HA -0.263 4.098 4.350 0.019 0.000 0.194 197 E C 2.274 178.915 176.600 0.067 0.000 0.994 197 E CA 1.668 58.092 56.400 0.041 0.000 0.801 197 E CB 0.044 29.764 29.700 0.032 0.000 0.743 197 E HN 0.528 nan 8.360 nan 0.000 0.453 198 S N 0.051 115.823 115.700 0.120 0.000 2.402 198 S HA -0.120 4.361 4.470 0.019 0.000 0.229 198 S C 1.966 176.648 174.600 0.137 0.000 1.021 198 S CA 0.888 59.179 58.200 0.150 0.000 0.974 198 S CB -0.304 63.035 63.200 0.231 0.000 0.800 198 S HN 0.303 nan 8.310 nan 0.000 0.484 199 L N 1.180 122.465 121.223 0.104 0.000 2.375 199 L HA 0.144 4.495 4.340 0.019 0.000 0.215 199 L C 2.654 179.529 176.870 0.007 0.000 1.108 199 L CA 1.274 56.126 54.840 0.021 0.000 0.830 199 L CB -0.162 41.850 42.059 -0.077 0.000 0.959 199 L HN 0.670 nan 8.230 nan 0.000 0.457 200 T N -6.164 108.398 114.554 0.013 0.000 2.969 200 T HA 0.257 4.618 4.350 0.019 0.000 0.258 200 T C 1.442 176.144 174.700 0.003 0.000 0.962 200 T CA 0.566 62.666 62.100 -0.000 0.000 0.903 200 T CB 1.003 69.863 68.868 -0.013 0.000 1.177 200 T HN 0.255 nan 8.240 nan 0.000 0.511 201 G N 1.247 110.054 108.800 0.011 0.000 2.184 201 G HA2 -0.235 3.736 3.960 0.019 0.000 0.264 201 G HA3 -0.235 3.736 3.960 0.019 0.000 0.264 201 G C 0.072 174.970 174.900 -0.003 0.000 0.975 201 G CA 0.136 45.241 45.100 0.008 0.000 0.642 201 G HN 0.820 nan 8.290 nan 0.000 0.536 202 V N 0.958 120.864 119.914 -0.014 0.000 2.498 202 V HA 0.353 4.484 4.120 0.019 0.000 0.279 202 V C 0.970 177.041 176.094 -0.037 0.000 1.048 202 V CA -0.058 62.225 62.300 -0.029 0.000 0.967 202 V CB 1.765 33.562 31.823 -0.044 0.000 0.988 202 V HN 0.377 nan 8.190 nan 0.000 0.473 203 E N 4.610 124.792 120.200 -0.030 0.000 2.148 203 E HA 0.072 4.433 4.350 0.019 0.000 0.308 203 E C 1.079 177.655 176.600 -0.041 0.000 1.278 203 E CA -0.408 55.979 56.400 -0.022 0.000 1.368 203 E CB 0.153 29.850 29.700 -0.005 0.000 1.229 203 E HN 0.604 nan 8.360 nan 0.000 0.494 204 M N 0.279 119.818 119.600 -0.102 0.000 2.149 204 M HA -0.148 4.344 4.480 0.019 0.000 0.261 204 M C 2.251 178.511 176.300 -0.066 0.000 1.064 204 M CA 1.676 56.838 55.300 -0.230 0.000 1.102 204 M CB -1.416 30.860 32.600 -0.540 0.000 1.369 204 M HN 0.369 nan 8.290 nan 0.000 0.408 205 T N -2.115 112.462 114.554 0.039 0.000 3.007 205 T HA -0.142 4.219 4.350 0.019 0.000 0.270 205 T C 1.707 176.480 174.700 0.123 0.000 1.107 205 T CA 1.170 63.360 62.100 0.151 0.000 1.118 205 T CB -0.362 68.584 68.868 0.130 0.000 0.889 205 T HN 0.440 nan 8.240 nan 0.000 0.506 206 K N 0.415 120.857 120.400 0.070 0.000 2.362 206 K HA 0.138 4.470 4.320 0.019 0.000 0.200 206 K C 2.170 178.817 176.600 0.078 0.000 1.046 206 K CA 0.513 56.835 56.287 0.059 0.000 0.952 206 K CB -0.302 32.218 32.500 0.032 0.000 0.753 206 K HN 0.387 nan 8.250 nan 0.000 0.466 207 M N 0.945 120.615 119.600 0.116 0.000 2.394 207 M HA 0.036 4.527 4.480 0.019 0.000 0.264 207 M C -0.126 176.267 176.300 0.154 0.000 1.073 207 M CA 0.560 55.946 55.300 0.145 0.000 1.111 207 M CB 0.241 32.974 32.600 0.222 0.000 1.401 207 M HN 0.056 nan 8.290 nan 0.000 0.448 208 L N 1.904 123.229 121.223 0.170 0.000 2.417 208 L HA 0.252 4.603 4.340 0.019 0.000 0.268 208 L C -1.970 174.940 176.870 0.065 0.000 1.158 208 L CA -1.908 53.003 54.840 0.117 0.000 0.819 208 L CB -0.132 42.008 42.059 0.135 0.000 1.112 208 L HN 0.026 nan 8.230 nan 0.000 0.458 209 P HA 0.382 nan 4.420 nan 0.000 0.279 209 P C -1.010 176.293 177.300 0.005 0.000 1.252 209 P CA -0.309 62.797 63.100 0.010 0.000 0.811 209 P CB 1.526 33.220 31.700 -0.011 0.000 1.035 210 I N 2.307 122.862 120.570 -0.026 0.000 2.466 210 I HA 0.315 4.497 4.170 0.019 0.000 0.289 210 I C -2.214 173.863 176.117 -0.067 0.000 1.026 210 I CA -2.827 58.453 61.300 -0.034 0.000 1.078 210 I CB 2.054 40.032 38.000 -0.037 0.000 1.249 210 I HN 0.159 nan 8.210 nan 0.000 0.429 211 P HA -0.043 nan 4.420 nan 0.000 0.272 211 P C -0.564 176.724 177.300 -0.021 0.000 1.248 211 P CA -0.468 62.616 63.100 -0.027 0.000 0.799 211 P CB 0.481 32.166 31.700 -0.026 0.000 0.997 212 K N 1.275 121.670 120.400 -0.010 0.000 2.278 212 K HA 0.358 4.690 4.320 0.019 0.000 0.237 212 K C -0.709 175.883 176.600 -0.013 0.000 1.229 212 K CA 0.143 56.427 56.287 -0.006 0.000 1.155 212 K CB -1.705 30.797 32.500 0.002 0.000 1.590 212 K HN 0.377 nan 8.250 nan 0.000 0.290 213 I N 1.003 121.559 120.570 -0.023 0.000 2.692 213 I HA 0.297 4.478 4.170 0.019 0.000 0.293 213 I C -1.366 174.726 176.117 -0.041 0.000 1.200 213 I CA -0.760 60.522 61.300 -0.031 0.000 1.036 213 I CB 1.692 39.670 38.000 -0.037 0.000 1.258 213 I HN 0.212 nan 8.210 nan 0.000 0.421 214 D N 5.892 126.266 120.400 -0.042 0.000 2.255 214 D HA 0.188 4.839 4.640 0.019 0.000 0.249 214 D C 0.763 177.021 176.300 -0.070 0.000 1.078 214 D CA -0.167 53.803 54.000 -0.050 0.000 0.896 214 D CB 1.219 41.992 40.800 -0.045 0.000 1.194 214 D HN 0.469 nan 8.370 nan 0.000 0.429 215 N N 0.340 118.994 118.700 -0.077 0.000 2.258 215 N HA -0.168 4.584 4.740 0.019 0.000 0.187 215 N C 1.619 177.075 175.510 -0.091 0.000 1.012 215 N CA 0.813 53.807 53.050 -0.092 0.000 0.870 215 N CB -0.151 38.288 38.487 -0.081 0.000 0.977 215 N HN 0.425 nan 8.380 nan 0.000 0.434 216 S N -0.071 115.578 115.700 -0.085 0.000 2.469 216 S HA -0.006 4.476 4.470 0.019 0.000 0.238 216 S C 1.409 175.971 174.600 -0.065 0.000 0.998 216 S CA 0.662 58.815 58.200 -0.079 0.000 0.957 216 S CB 0.019 63.173 63.200 -0.078 0.000 0.764 216 S HN 0.078 nan 8.310 nan 0.000 0.514 217 K N 0.850 121.210 120.400 -0.067 0.000 2.487 217 K HA 0.285 4.617 4.320 0.019 0.000 0.192 217 K C 0.028 176.585 176.600 -0.071 0.000 1.027 217 K CA 0.066 56.319 56.287 -0.056 0.000 1.054 217 K CB -0.071 32.399 32.500 -0.050 0.000 0.824 217 K HN 0.432 nan 8.250 nan 0.000 0.510 218 I N 2.554 123.056 120.570 -0.113 0.000 2.307 218 I HA 0.155 4.336 4.170 0.019 0.000 0.289 218 I C -1.752 174.323 176.117 -0.070 0.000 1.021 218 I CA -2.706 58.488 61.300 -0.177 0.000 1.224 218 I CB 1.166 38.947 38.000 -0.364 0.000 1.376 218 I HN -0.276 nan 8.210 nan 0.000 0.470 219 P HA -0.138 nan 4.420 nan 0.000 0.215 219 P C 1.068 178.381 177.300 0.022 0.000 1.153 219 P CA 1.403 64.515 63.100 0.020 0.000 0.853 219 P CB 0.505 32.236 31.700 0.051 0.000 0.788 220 E N -0.772 119.477 120.200 0.082 0.000 2.208 220 E HA -0.049 4.312 4.350 0.019 0.000 0.193 220 E C 2.026 178.720 176.600 0.157 0.000 0.988 220 E CA 1.142 57.611 56.400 0.115 0.000 0.828 220 E CB -0.877 28.957 29.700 0.223 0.000 0.763 220 E HN 0.163 nan 8.360 nan 0.000 0.478 221 A N 0.917 123.794 122.820 0.095 0.000 1.898 221 A HA -0.132 4.199 4.320 0.019 0.000 0.214 221 A C 2.047 179.672 177.584 0.069 0.000 1.183 221 A CA 1.512 53.618 52.037 0.115 0.000 0.622 221 A CB -0.299 18.699 19.000 -0.002 0.000 0.824 221 A HN 0.071 nan 8.150 nan 0.000 0.444 222 K N 0.827 121.221 120.400 -0.011 0.000 2.103 222 K HA -0.177 4.154 4.320 0.019 0.000 0.207 222 K C 1.933 178.488 176.600 -0.074 0.000 1.048 222 K CA 2.056 58.314 56.287 -0.049 0.000 0.930 222 K CB -0.331 32.135 32.500 -0.056 0.000 0.716 222 K HN 0.481 nan 8.250 nan 0.000 0.444 223 K N -0.828 119.500 120.400 -0.119 0.000 2.034 223 K HA -0.241 4.090 4.320 0.019 0.000 0.214 223 K C 1.757 178.155 176.600 -0.337 0.000 1.051 223 K CA 2.034 58.159 56.287 -0.271 0.000 0.931 223 K CB -0.344 31.905 32.500 -0.419 0.000 0.715 223 K HN 0.214 nan 8.250 nan 0.000 0.446 224 Y N 0.330 120.630 120.300 0.001 0.000 2.337 224 Y HA -0.012 4.549 4.550 0.018 0.000 0.293 224 Y C 2.312 178.172 175.900 -0.066 0.000 1.123 224 Y CA 1.050 59.141 58.100 -0.015 0.000 1.201 224 Y CB -0.155 38.487 38.460 0.303 0.000 1.011 224 Y HN 0.041 nan 8.280 nan 0.000 0.545 225 M N -0.378 119.294 119.600 0.121 0.000 2.213 225 M HA -0.217 4.274 4.480 0.019 0.000 0.263 225 M C 1.120 177.453 176.300 0.055 0.000 1.062 225 M CA 1.519 56.876 55.300 0.095 0.000 1.105 225 M CB -0.314 32.170 32.600 -0.193 0.000 1.385 225 M HN 0.132 nan 8.290 nan 0.000 0.417 226 D N 0.551 120.920 120.400 -0.052 0.000 2.264 226 D HA -0.043 4.608 4.640 0.019 0.000 0.208 226 D C 1.800 178.040 176.300 -0.101 0.000 0.966 226 D CA 1.000 54.961 54.000 -0.065 0.000 0.864 226 D CB -0.084 40.660 40.800 -0.093 0.000 0.933 226 D HN 0.371 nan 8.370 nan 0.000 0.499 227 L N -1.197 119.886 121.223 -0.232 0.000 2.558 227 L HA 0.210 4.561 4.340 0.019 0.000 0.225 227 L C 1.555 178.283 176.870 -0.237 0.000 1.128 227 L CA 0.459 55.074 54.840 -0.376 0.000 0.868 227 L CB 0.111 41.636 42.059 -0.890 0.000 1.006 227 L HN 0.107 nan 8.230 nan 0.000 0.454 228 G N -1.093 107.682 108.800 -0.041 0.000 2.159 228 G HA2 -0.275 3.696 3.960 0.019 0.000 0.227 228 G HA3 -0.275 3.696 3.960 0.019 0.000 0.227 228 G C 0.502 175.521 174.900 0.199 0.000 0.986 228 G CA -0.168 44.983 45.100 0.086 0.000 0.651 228 G HN 0.148 nan 8.290 nan 0.000 0.523 229 F N 1.719 121.804 119.950 0.225 0.000 2.502 229 F HA 0.105 4.643 4.527 0.018 0.000 0.298 229 F C 2.531 178.407 175.800 0.128 0.000 1.111 229 F CA 0.819 58.939 58.000 0.200 0.000 1.445 229 F CB -0.678 38.516 39.000 0.325 0.000 1.081 229 F HN 0.626 nan 8.300 nan 0.000 0.558 230 H N -0.201 119.020 119.070 0.251 0.000 2.545 230 H HA 0.033 4.600 4.556 0.019 0.000 0.282 230 H C 1.581 177.043 175.328 0.224 0.000 1.020 230 H CA 0.730 56.881 56.048 0.172 0.000 1.243 230 H CB -0.608 29.227 29.762 0.122 0.000 1.377 230 H HN 0.252 nan 8.280 nan 0.000 0.581 231 R N 0.364 120.718 120.500 -0.243 0.000 2.240 231 R HA 0.059 4.410 4.340 0.019 0.000 0.203 231 R C -0.155 176.271 176.300 0.209 0.000 1.011 231 R CA 0.098 56.159 56.100 -0.065 0.000 1.007 231 R CB 0.200 30.378 30.300 -0.204 0.000 0.911 231 R HN 0.184 nan 8.270 nan 0.000 0.468 232 N N 1.205 119.939 118.700 0.057 0.000 2.425 232 N HA 0.138 4.889 4.740 0.019 0.000 0.268 232 N C -1.333 173.933 175.510 -0.407 0.000 0.991 232 N CA -0.398 52.526 53.050 -0.209 0.000 0.931 232 N CB 1.787 39.915 38.487 -0.598 0.000 1.130 232 N HN -0.056 nan 8.380 nan 0.000 0.493 233 L N 4.133 125.080 121.223 -0.459 0.000 2.277 233 L HA 0.392 4.743 4.340 0.019 0.000 0.284 233 L C -1.224 175.379 176.870 -0.445 0.000 1.028 233 L CA -0.611 53.841 54.840 -0.647 0.000 0.835 233 L CB -0.147 41.240 42.059 -1.119 0.000 1.215 233 L HN 0.373 nan 8.230 nan 0.000 0.425 234 Y N 3.749 123.939 120.300 -0.183 0.000 2.377 234 Y HA 0.292 4.853 4.550 0.019 0.000 0.330 234 Y C 0.791 176.527 175.900 -0.273 0.000 1.108 234 Y CA -0.125 57.789 58.100 -0.310 0.000 1.308 234 Y CB 0.466 38.561 38.460 -0.610 0.000 1.216 234 Y HN 0.462 nan 8.280 nan 0.000 0.518 235 R N 4.313 124.748 120.500 -0.108 0.000 2.235 235 R HA 0.217 4.568 4.340 0.019 0.000 0.338 235 R C -1.289 174.978 176.300 -0.055 0.000 1.087 235 R CA -0.360 55.726 56.100 -0.023 0.000 0.948 235 R CB -0.307 29.994 30.300 0.001 0.000 1.099 235 R HN 0.633 nan 8.270 nan 0.000 0.483 236 F N 2.453 122.442 119.950 0.065 0.000 2.669 236 F HA 0.160 4.699 4.527 0.020 0.000 0.353 236 F C 0.537 176.385 175.800 0.080 0.000 1.192 236 F CA 0.235 58.271 58.000 0.060 0.000 1.317 236 F CB 0.428 39.454 39.000 0.043 0.000 1.652 236 F HN 0.294 nan 8.300 nan 0.000 0.608 237 S N 0.462 116.263 115.700 0.168 0.000 2.543 237 S HA 0.377 4.858 4.470 0.019 0.000 0.273 237 S C -2.127 172.494 174.600 0.035 0.000 1.152 237 S CA -1.177 57.095 58.200 0.120 0.000 0.910 237 S CB 1.582 64.880 63.200 0.163 0.000 1.105 237 S HN -0.033 nan 8.310 nan 0.000 0.465 238 P HA 0.044 nan 4.420 nan 0.000 0.216 238 P C 0.495 177.772 177.300 -0.038 0.000 1.153 238 P CA 1.251 64.342 63.100 -0.015 0.000 0.848 238 P CB 0.222 31.911 31.700 -0.018 0.000 0.787 239 E N -2.365 117.792 120.200 -0.072 0.000 2.665 239 E HA 0.132 4.493 4.350 0.019 0.000 0.225 239 E C -0.161 176.348 176.600 -0.153 0.000 0.922 239 E CA 0.200 56.545 56.400 -0.092 0.000 1.242 239 E CB 0.447 30.097 29.700 -0.083 0.000 1.197 239 E HN 0.296 nan 8.360 nan 0.000 0.581 240 D N 0.221 120.467 120.400 -0.257 0.000 2.442 240 D HA 0.247 4.898 4.640 0.019 0.000 0.254 240 D C -0.115 175.931 176.300 -0.423 0.000 1.069 240 D CA -0.662 53.027 54.000 -0.518 0.000 1.017 240 D CB 0.791 41.029 40.800 -0.937 0.000 1.172 240 D HN -0.115 nan 8.370 nan 0.000 0.561 241 Y N -0.734 119.534 120.300 -0.052 0.000 3.305 241 Y HA -0.220 4.342 4.550 0.019 0.000 0.209 241 Y C 1.207 177.073 175.900 -0.056 0.000 1.354 241 Y CA 0.007 58.060 58.100 -0.078 0.000 1.392 241 Y CB -2.388 35.999 38.460 -0.121 0.000 1.446 241 Y HN 0.300 nan 8.280 nan 0.000 0.553 242 R N 0.049 120.561 120.500 0.021 0.000 2.310 242 R HA 0.033 4.384 4.340 0.019 0.000 0.202 242 R C 0.213 176.522 176.300 0.015 0.000 0.933 242 R CA 0.646 56.752 56.100 0.009 0.000 1.054 242 R CB 0.220 30.510 30.300 -0.017 0.000 0.985 242 R HN 0.324 nan 8.270 nan 0.000 0.489 243 D N 0.383 120.797 120.400 0.022 0.000 2.463 243 D HA 0.074 4.725 4.640 0.019 0.000 0.224 243 D C 1.359 177.657 176.300 -0.004 0.000 1.174 243 D CA 0.014 54.018 54.000 0.006 0.000 0.829 243 D CB 0.427 41.228 40.800 0.003 0.000 0.993 243 D HN 0.135 nan 8.370 nan 0.000 0.497 244 L N 0.343 121.572 121.223 0.010 0.000 2.127 244 L HA -0.075 4.277 4.340 0.019 0.000 0.211 244 L C 2.383 179.291 176.870 0.063 0.000 1.089 244 L CA 1.391 56.240 54.840 0.014 0.000 0.757 244 L CB -0.335 41.728 42.059 0.007 0.000 0.899 244 L HN 0.133 nan 8.230 nan 0.000 0.434 245 G N -0.449 108.388 108.800 0.060 0.000 2.679 245 G HA2 -0.089 3.882 3.960 0.019 0.000 0.212 245 G HA3 -0.089 3.882 3.960 0.019 0.000 0.212 245 G C 1.550 176.463 174.900 0.021 0.000 1.137 245 G CA 0.030 45.170 45.100 0.067 0.000 0.787 245 G HN 0.255 nan 8.290 nan 0.000 0.534 246 L N -0.529 120.693 121.223 -0.002 0.000 2.201 246 L HA 0.102 4.453 4.340 0.019 0.000 0.212 246 L C 2.455 179.305 176.870 -0.033 0.000 1.105 246 L CA 0.720 55.542 54.840 -0.029 0.000 0.775 246 L CB -0.151 41.876 42.059 -0.053 0.000 0.913 246 L HN 0.256 nan 8.230 nan 0.000 0.440 247 I N -2.720 117.842 120.570 -0.013 0.000 3.194 247 I HA -0.096 4.085 4.170 0.019 0.000 0.271 247 I C 1.005 177.191 176.117 0.116 0.000 1.150 247 I CA 0.088 61.405 61.300 0.028 0.000 1.440 247 I CB 0.142 38.141 38.000 -0.002 0.000 1.276 247 I HN 0.244 nan 8.210 nan 0.000 0.457 248 W N 6.323 127.586 121.300 -0.062 0.000 2.290 248 W HA 0.266 4.938 4.660 0.019 0.000 0.408 248 W C -0.290 176.200 176.519 -0.049 0.000 0.966 248 W CA -0.019 57.293 57.345 -0.056 0.000 1.579 248 W CB 0.076 29.493 29.460 -0.072 0.000 1.662 248 W HN 0.114 nan 8.180 nan 0.000 0.341 249 K N 3.595 123.764 120.400 -0.384 0.000 2.578 249 K HA 0.713 5.044 4.320 0.019 0.000 0.287 249 K C 0.124 176.515 176.600 -0.349 0.000 1.010 249 K CA -0.312 55.773 56.287 -0.337 0.000 0.889 249 K CB 1.143 33.552 32.500 -0.151 0.000 1.514 249 K HN 0.401 nan 8.250 nan 0.000 0.424 250 G N 0.108 108.750 108.800 -0.262 0.000 2.593 250 G HA2 0.077 4.049 3.960 0.019 0.000 0.237 250 G HA3 0.077 4.049 3.960 0.019 0.000 0.237 250 G C -0.322 174.430 174.900 -0.247 0.000 1.312 250 G CA -0.304 44.674 45.100 -0.204 0.000 0.896 250 G HN 1.191 nan 8.290 nan 0.000 0.574 251 A N -0.396 122.322 122.820 -0.170 0.000 2.388 251 A HA 0.708 5.039 4.320 0.019 0.000 0.257 251 A C 0.947 178.441 177.584 -0.150 0.000 1.095 251 A CA 1.325 53.283 52.037 -0.132 0.000 0.791 251 A CB 0.782 19.742 19.000 -0.067 0.000 1.029 251 A HN 2.295 nan 8.150 nan 0.000 0.489 252 S N 2.304 117.942 115.700 -0.103 0.000 2.549 252 S HA 0.316 4.797 4.470 0.019 0.000 0.279 252 S C -1.482 173.144 174.600 0.043 0.000 1.321 252 S CA -1.145 57.048 58.200 -0.012 0.000 1.054 252 S CB 0.425 63.688 63.200 0.104 0.000 0.899 252 S HN 0.472 nan 8.310 nan 0.000 0.497 253 P HA -0.047 nan 4.420 nan 0.000 0.222 253 P C 1.011 178.347 177.300 0.060 0.000 1.147 253 P CA 0.737 63.880 63.100 0.072 0.000 0.790 253 P CB 0.161 31.920 31.700 0.099 0.000 0.780 254 E N 0.194 120.442 120.200 0.080 0.000 2.072 254 E HA -0.132 4.229 4.350 0.019 0.000 0.190 254 E C 0.867 177.468 176.600 0.002 0.000 0.982 254 E CA 1.563 57.972 56.400 0.016 0.000 0.803 254 E CB -0.418 29.244 29.700 -0.063 0.000 0.755 254 E HN 0.493 nan 8.360 nan 0.000 0.453 255 D N -2.942 117.488 120.400 0.050 0.000 2.523 255 D HA 0.146 4.797 4.640 0.019 0.000 0.269 255 D C 1.132 177.456 176.300 0.040 0.000 1.374 255 D CA 0.530 54.554 54.000 0.040 0.000 0.820 255 D CB 0.044 40.879 40.800 0.058 0.000 1.211 255 D HN 0.152 nan 8.370 nan 0.000 0.502 256 G N 0.686 109.506 108.800 0.033 0.000 2.184 256 G HA2 -0.296 3.675 3.960 0.019 0.000 0.264 256 G HA3 -0.296 3.675 3.960 0.019 0.000 0.264 256 G C 0.577 175.473 174.900 -0.006 0.000 0.975 256 G CA 0.891 45.995 45.100 0.007 0.000 0.642 256 G HN 0.935 nan 8.290 nan 0.000 0.536 257 T N -1.545 113.015 114.554 0.010 0.000 2.849 257 T HA 0.572 4.934 4.350 0.019 0.000 0.284 257 T C 0.188 174.845 174.700 -0.071 0.000 1.004 257 T CA 0.213 62.304 62.100 -0.015 0.000 1.021 257 T CB 2.126 71.003 68.868 0.015 0.000 1.013 257 T HN 0.429 nan 8.240 nan 0.000 0.527 258 E N 0.976 121.122 120.200 -0.089 0.000 2.344 258 E HA 0.352 4.713 4.350 0.019 0.000 0.270 258 E C 0.145 176.631 176.600 -0.190 0.000 1.021 258 E CA -0.642 55.672 56.400 -0.143 0.000 0.887 258 E CB 0.342 29.975 29.700 -0.111 0.000 0.997 258 E HN 0.721 nan 8.360 nan 0.000 0.429 259 V N 2.561 122.277 119.914 -0.330 0.000 3.036 259 V HA 0.689 4.821 4.120 0.019 0.000 0.308 259 V C -0.174 175.737 176.094 -0.304 0.000 1.070 259 V CA -0.703 61.348 62.300 -0.414 0.000 1.056 259 V CB 1.557 32.750 31.823 -1.050 0.000 1.084 259 V HN 0.488 nan 8.190 nan 0.000 0.471 260 V N 2.556 122.452 119.914 -0.030 0.000 3.049 260 V HA 0.573 4.704 4.120 0.019 0.000 0.309 260 V C -0.475 175.781 176.094 0.271 0.000 1.148 260 V CA -0.500 61.840 62.300 0.067 0.000 0.990 260 V CB 2.630 34.456 31.823 0.005 0.000 1.039 260 V HN 0.964 nan 8.190 nan 0.000 0.430 261 V N 5.583 125.611 119.914 0.190 0.000 2.498 261 V HA 0.408 4.539 4.120 0.019 0.000 0.279 261 V C -0.092 175.989 176.094 -0.022 0.000 1.048 261 V CA -0.292 62.061 62.300 0.089 0.000 0.967 261 V CB 1.486 33.359 31.823 0.083 0.000 0.988 261 V HN 0.588 nan 8.190 nan 0.000 0.473 262 V N 3.973 123.816 119.914 -0.118 0.000 2.370 262 V HA 0.262 4.394 4.120 0.019 0.000 0.283 262 V C -0.082 175.982 176.094 -0.050 0.000 1.023 262 V CA -0.673 61.571 62.300 -0.094 0.000 0.857 262 V CB 1.752 33.473 31.823 -0.169 0.000 0.985 262 V HN 1.000 nan 8.190 nan 0.000 0.443 263 D N 4.458 124.844 120.400 -0.023 0.000 2.371 263 D HA 0.494 5.146 4.640 0.019 0.000 0.256 263 D C 0.458 176.736 176.300 -0.037 0.000 1.193 263 D CA 1.679 55.663 54.000 -0.026 0.000 0.881 263 D CB 0.833 41.623 40.800 -0.016 0.000 1.143 263 D HN 1.071 nan 8.370 nan 0.000 0.473 264 G N 3.435 112.188 108.800 -0.079 0.000 2.746 264 G HA2 -0.109 3.863 3.960 0.019 0.000 0.685 264 G HA3 -0.109 3.863 3.960 0.019 0.000 0.685 264 G C -2.776 171.963 174.900 -0.268 0.000 1.350 264 G CA -0.593 44.429 45.100 -0.129 0.000 0.837 264 G HN 0.584 nan 8.290 nan 0.000 0.564 265 P HA 0.375 nan 4.420 nan 0.000 0.276 265 P C -2.143 174.887 177.300 -0.451 0.000 1.252 265 P CA -1.028 61.710 63.100 -0.604 0.000 0.802 265 P CB 0.380 31.938 31.700 -0.237 0.000 1.035 266 P HA 0.006 nan 4.420 nan 0.000 0.275 266 P C 1.105 178.271 177.300 -0.223 0.000 1.266 266 P CA 0.022 62.844 63.100 -0.463 0.000 0.793 266 P CB 0.099 31.394 31.700 -0.676 0.000 1.074 267 T N -1.214 113.259 114.554 -0.135 0.000 2.746 267 T HA 0.099 4.461 4.350 0.019 0.000 0.267 267 T C 0.979 175.640 174.700 -0.065 0.000 1.039 267 T CA 1.928 63.986 62.100 -0.070 0.000 1.142 267 T CB -1.266 67.586 68.868 -0.026 0.000 0.866 267 T HN 0.956 nan 8.240 nan 0.000 0.444 268 G N -0.912 107.834 108.800 -0.089 0.000 2.698 268 G HA2 0.305 4.276 3.960 0.019 0.000 0.225 268 G HA3 0.305 4.276 3.960 0.019 0.000 0.225 268 G C 0.013 174.884 174.900 -0.049 0.000 1.345 268 G CA -0.482 44.572 45.100 -0.076 0.000 0.871 268 G HN 1.137 nan 8.290 nan 0.000 0.540 269 G N -0.732 108.045 108.800 -0.039 0.000 2.733 269 G HA2 0.908 4.879 3.960 0.019 0.000 0.288 269 G HA3 0.908 4.879 3.960 0.019 0.000 0.288 269 G C -2.933 171.967 174.900 0.000 0.000 1.373 269 G CA -0.318 44.772 45.100 -0.016 0.000 0.895 269 G HN 0.781 nan 8.290 nan 0.000 0.479 270 P HA 0.276 nan 4.420 nan 0.000 0.272 270 P C 0.702 178.028 177.300 0.044 0.000 1.223 270 P CA -0.139 62.975 63.100 0.023 0.000 0.784 270 P CB 1.251 32.965 31.700 0.024 0.000 0.923 271 V N 0.111 120.050 119.914 0.042 0.000 3.237 271 V HA 0.282 4.414 4.120 0.019 0.000 0.305 271 V C -0.014 176.143 176.094 0.106 0.000 1.096 271 V CA -0.407 61.934 62.300 0.069 0.000 1.130 271 V CB -0.367 31.482 31.823 0.043 0.000 1.048 271 V HN 0.387 nan 8.190 nan 0.000 0.484 272 F N 2.135 122.079 119.950 -0.010 0.000 2.421 272 F HA 0.657 5.196 4.527 0.019 0.000 0.337 272 F C -0.338 175.459 175.800 -0.005 0.000 1.105 272 F CA -0.890 57.105 58.000 -0.009 0.000 1.049 272 F CB 1.365 40.358 39.000 -0.011 0.000 1.139 272 F HN 0.790 nan 8.300 nan 0.000 0.479 273 D N 4.323 124.133 120.400 -0.982 0.000 2.505 273 D HA 0.378 5.030 4.640 0.019 0.000 0.250 273 D C 0.333 176.017 176.300 -1.027 0.000 1.164 273 D CA -0.228 53.339 54.000 -0.721 0.000 0.870 273 D CB 1.933 42.518 40.800 -0.358 0.000 1.160 273 D HN 0.695 nan 8.370 nan 0.000 0.549 274 A N 2.817 125.228 122.820 -0.681 0.000 2.172 274 A HA 0.424 4.755 4.320 0.019 0.000 0.216 274 A C 1.339 178.847 177.584 -0.126 0.000 1.154 274 A CA 1.170 53.038 52.037 -0.283 0.000 0.701 274 A CB -0.817 18.222 19.000 0.065 0.000 0.789 274 A HN 1.066 nan 8.150 nan 0.000 0.465 275 G N -1.616 107.109 108.800 -0.125 0.000 2.725 275 G HA2 -0.228 3.744 3.960 0.019 0.000 0.220 275 G HA3 -0.228 3.744 3.960 0.019 0.000 0.220 275 G C -0.195 174.757 174.900 0.087 0.000 1.357 275 G CA -0.041 45.046 45.100 -0.022 0.000 0.866 275 G HN 1.008 nan 8.290 nan 0.000 0.548 276 H N 0.753 119.821 119.070 -0.003 0.000 2.722 276 H HA 0.453 5.021 4.556 0.020 0.000 0.328 276 H C -0.998 174.326 175.328 -0.008 0.000 1.067 276 H CA 0.168 56.217 56.048 0.001 0.000 1.447 276 H CB 1.013 30.764 29.762 -0.019 0.000 1.469 276 H HN 0.439 nan 8.280 nan 0.000 0.544 277 D N 3.973 124.336 120.400 -0.062 0.000 2.420 277 D HA 0.190 4.842 4.640 0.019 0.000 0.255 277 D C 0.585 176.725 176.300 -0.268 0.000 1.185 277 D CA -0.199 53.689 54.000 -0.187 0.000 0.904 277 D CB 1.013 41.802 40.800 -0.019 0.000 1.102 277 D HN 0.732 nan 8.370 nan 0.000 0.534 278 A N 3.162 125.640 122.820 -0.569 0.000 1.933 278 A HA -0.030 4.301 4.320 0.019 0.000 0.218 278 A C 2.086 179.573 177.584 -0.162 0.000 1.175 278 A CA 1.779 53.640 52.037 -0.293 0.000 0.628 278 A CB -0.359 18.423 19.000 -0.363 0.000 0.814 278 A HN 0.583 nan 8.150 nan 0.000 0.444 279 A N -0.752 121.938 122.820 -0.218 0.000 2.019 279 A HA -0.108 4.224 4.320 0.019 0.000 0.219 279 A C 1.774 178.956 177.584 -0.670 0.000 1.164 279 A CA 1.562 53.395 52.037 -0.340 0.000 0.644 279 A CB -0.259 18.667 19.000 -0.124 0.000 0.805 279 A HN 0.425 nan 8.150 nan 0.000 0.449 280 E N -1.384 118.573 120.200 -0.406 0.000 2.479 280 E HA 0.122 4.484 4.350 0.019 0.000 0.193 280 E C -0.556 175.928 176.600 -0.194 0.000 1.049 280 E CA -0.171 56.071 56.400 -0.264 0.000 0.870 280 E CB -0.165 29.531 29.700 -0.006 0.000 0.944 280 E HN 0.529 nan 8.360 nan 0.000 0.492 281 F N -0.536 119.540 119.950 0.210 0.000 3.091 281 F HA -0.257 4.282 4.527 0.019 0.000 0.288 281 F C 0.171 176.086 175.800 0.191 0.000 0.907 281 F CA 0.542 58.686 58.000 0.240 0.000 1.028 281 F CB -2.344 36.758 39.000 0.170 0.000 1.022 281 F HN -0.022 nan 8.300 nan 0.000 0.665 282 A N 0.260 123.231 122.820 0.251 0.000 2.357 282 A HA 0.775 5.106 4.320 0.019 0.000 0.295 282 A C -1.494 176.228 177.584 0.231 0.000 1.121 282 A CA -1.109 51.048 52.037 0.199 0.000 0.742 282 A CB 1.566 20.648 19.000 0.137 0.000 1.181 282 A HN -0.058 nan 8.150 nan 0.000 0.454 283 P HA 0.108 nan 4.420 nan 0.000 0.245 283 P C 0.090 177.446 177.300 0.093 0.000 1.206 283 P CA 0.882 64.044 63.100 0.104 0.000 0.781 283 P CB 0.603 32.351 31.700 0.080 0.000 0.994 284 E N -2.068 118.188 120.200 0.094 0.000 2.430 284 E HA 0.254 4.615 4.350 0.019 0.000 0.279 284 E C -0.097 176.691 176.600 0.313 0.000 1.003 284 E CA -0.794 55.697 56.400 0.153 0.000 0.801 284 E CB -0.054 29.656 29.700 0.016 0.000 1.313 284 E HN -0.263 nan 8.360 nan 0.000 0.459 285 F N 1.781 121.906 119.950 0.291 0.000 2.065 285 F HA -0.044 4.494 4.527 0.018 0.000 0.298 285 F C 0.730 176.745 175.800 0.358 0.000 1.112 285 F CA 2.060 60.303 58.000 0.404 0.000 1.212 285 F CB 0.122 39.360 39.000 0.396 0.000 0.975 285 F HN 0.510 nan 8.300 nan 0.000 0.476 286 H N 1.363 120.399 119.070 -0.057 0.000 2.970 286 H HA 0.291 4.859 4.556 0.019 0.000 0.315 286 H C -2.242 172.910 175.328 -0.294 0.000 0.992 286 H CA -2.205 53.698 56.048 -0.241 0.000 1.363 286 H CB 1.637 31.260 29.762 -0.231 0.000 1.532 286 H HN 0.003 nan 8.280 nan 0.000 0.514 287 P HA 0.095 nan 4.420 nan 0.000 0.253 287 P C 1.295 178.136 177.300 -0.764 0.000 1.260 287 P CA 0.321 62.993 63.100 -0.714 0.000 0.800 287 P CB 0.096 31.114 31.700 -1.137 0.000 1.162 288 G N 1.478 110.144 108.800 -0.223 0.000 2.446 288 G HA2 -0.249 3.723 3.960 0.019 0.000 0.217 288 G HA3 -0.249 3.723 3.960 0.019 0.000 0.217 288 G C 1.494 176.383 174.900 -0.018 0.000 1.168 288 G CA 0.536 45.623 45.100 -0.021 0.000 0.771 288 G HN 0.287 nan 8.290 nan 0.000 0.551 289 E N 0.058 120.248 120.200 -0.017 0.000 2.072 289 E HA -0.029 4.332 4.350 0.019 0.000 0.191 289 E C 2.629 179.223 176.600 -0.010 0.000 0.985 289 E CA 0.505 56.902 56.400 -0.006 0.000 0.801 289 E CB -0.191 29.503 29.700 -0.010 0.000 0.750 289 E HN 0.401 nan 8.360 nan 0.000 0.452 290 L N 0.183 121.362 121.223 -0.073 0.000 2.083 290 L HA -0.187 4.164 4.340 0.019 0.000 0.209 290 L C 2.422 179.349 176.870 0.095 0.000 1.083 290 L CA 0.952 55.777 54.840 -0.025 0.000 0.752 290 L CB -0.594 41.421 42.059 -0.073 0.000 0.899 290 L HN 0.172 nan 8.230 nan 0.000 0.433 291 Y N 0.394 120.699 120.300 0.009 0.000 2.224 291 Y HA -0.249 4.312 4.550 0.018 0.000 0.289 291 Y C 2.659 178.573 175.900 0.024 0.000 1.146 291 Y CA 1.239 59.344 58.100 0.007 0.000 1.182 291 Y CB -0.755 37.696 38.460 -0.016 0.000 0.983 291 Y HN 0.229 nan 8.280 nan 0.000 0.524 292 E N 0.483 120.789 120.200 0.177 0.000 2.072 292 E HA -0.122 4.239 4.350 0.019 0.000 0.191 292 E C 2.081 178.739 176.600 0.097 0.000 0.985 292 E CA 1.074 57.541 56.400 0.113 0.000 0.801 292 E CB -0.517 29.231 29.700 0.079 0.000 0.750 292 E HN 0.459 nan 8.360 nan 0.000 0.452 293 I N 0.410 121.032 120.570 0.086 0.000 2.163 293 I HA -0.312 3.869 4.170 0.019 0.000 0.243 293 I C 2.379 178.552 176.117 0.093 0.000 1.085 293 I CA 1.209 62.553 61.300 0.072 0.000 1.347 293 I CB -0.454 37.578 38.000 0.052 0.000 1.044 293 I HN 0.203 nan 8.210 nan 0.000 0.408 294 A N 0.624 123.520 122.820 0.128 0.000 1.902 294 A HA -0.282 4.049 4.320 0.019 0.000 0.217 294 A C 2.388 180.114 177.584 0.236 0.000 1.181 294 A CA 2.067 54.202 52.037 0.162 0.000 0.623 294 A CB -0.591 18.522 19.000 0.188 0.000 0.818 294 A HN 0.374 nan 8.150 nan 0.000 0.443 295 K N -0.083 120.432 120.400 0.192 0.000 2.063 295 K HA -0.175 4.157 4.320 0.019 0.000 0.208 295 K C 1.944 178.664 176.600 0.201 0.000 1.048 295 K CA 1.786 58.182 56.287 0.181 0.000 0.928 295 K CB -0.184 32.367 32.500 0.085 0.000 0.713 295 K HN 0.431 nan 8.250 nan 0.000 0.442 296 K N 0.529 121.008 120.400 0.131 0.000 2.283 296 K HA -0.071 4.260 4.320 0.019 0.000 0.202 296 K C 2.002 178.650 176.600 0.080 0.000 1.048 296 K CA 0.826 57.169 56.287 0.094 0.000 0.948 296 K CB -0.040 32.497 32.500 0.061 0.000 0.742 296 K HN 0.207 nan 8.250 nan 0.000 0.458 297 L N -0.229 121.033 121.223 0.066 0.000 2.191 297 L HA -0.198 4.154 4.340 0.019 0.000 0.212 297 L C 1.729 178.531 176.870 -0.112 0.000 1.103 297 L CA 1.263 56.073 54.840 -0.050 0.000 0.769 297 L CB -0.404 41.573 42.059 -0.137 0.000 0.908 297 L HN 0.197 nan 8.230 nan 0.000 0.438 298 Y N -0.406 119.898 120.300 0.007 0.000 2.561 298 Y HA -0.146 4.415 4.550 0.019 0.000 0.291 298 Y C 2.368 178.270 175.900 0.003 0.000 1.141 298 Y CA 0.475 58.577 58.100 0.003 0.000 1.303 298 Y CB -0.101 38.359 38.460 0.000 0.000 1.015 298 Y HN 0.121 nan 8.280 nan 0.000 0.547 299 E N 0.688 120.959 120.200 0.118 0.000 2.204 299 E HA -0.113 4.248 4.350 0.019 0.000 0.194 299 E C 0.615 177.240 176.600 0.042 0.000 0.989 299 E CA 0.308 56.752 56.400 0.073 0.000 0.824 299 E CB -0.108 29.626 29.700 0.057 0.000 0.756 299 E HN 0.036 nan 8.360 nan 0.000 0.477 300 K N 0.877 121.290 120.400 0.021 0.000 2.302 300 K HA -0.177 4.154 4.320 0.019 0.000 0.243 300 K C -0.470 176.140 176.600 0.016 0.000 1.286 300 K CA 0.118 56.407 56.287 0.004 0.000 1.265 300 K CB -0.388 32.096 32.500 -0.026 0.000 0.722 300 K HN 0.137 nan 8.250 nan 0.000 0.532 301 A N 3.927 126.756 122.820 0.015 0.000 2.239 301 A HA 0.708 5.040 4.320 0.019 0.000 0.303 301 A C -0.467 177.123 177.584 0.010 0.000 1.114 301 A CA -0.277 51.769 52.037 0.016 0.000 0.871 301 A CB 0.777 19.787 19.000 0.015 0.000 1.201 301 A HN 0.596 nan 8.150 nan 0.000 0.506 302 K N 0.000 120.406 120.400 0.010 0.000 2.780 302 K HA 0.000 4.331 4.320 0.019 0.000 0.191 302 K CA 0.000 56.292 56.287 0.009 0.000 0.838 302 K CB 0.000 32.507 32.500 0.012 0.000 1.064 302 K HN 0.000 nan 8.250 nan 0.000 0.543