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 2iod_1_D DATA FIRST_RESID 6 DATA SEQUENCE ETVCVTGASG FIGSWLVMRL LERGYTVRAT VRDPTNVKKV KHLLDLPKAE DATA SEQUENCE THLTLWKADL ADEGSFDEAI KGCTGVFHVA TPMXXXSKDP ENEVIKPTIE DATA SEQUENCE GMLGIMKSCA AAKTVRRLVF TSSAGTVNIQ EHQLPVYDES CWSDMEFCRA DATA SEQUENCE KKMTAWMYFV SKTLAEQAAW KYAKENNIDF ITIIPTLVVG PFIMSSMPPS DATA SEQUENCE LITALSPITG NEAHYSIIRQ GQFVHLDDLC NAHIYLFENP KAEGRYICSS DATA SEQUENCE HDCIILDLAK MLREKYPEYN IPTEFKGVDE NLKSVCFSSK KLTDLGFEFK DATA SEQUENCE YSLEDMFTGA VDTCRAKGLL PPSH 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.713 176.600 0.188 0.000 1.382 6 E CA 0.000 56.434 56.400 0.057 0.000 0.976 6 E CB 0.000 29.768 29.700 0.113 0.000 0.812 7 T N 1.193 115.865 114.554 0.197 0.000 2.749 7 T HA 0.536 4.882 4.350 -0.007 0.000 0.287 7 T C -0.396 174.408 174.700 0.174 0.000 0.970 7 T CA -0.556 61.659 62.100 0.192 0.000 0.980 7 T CB 0.866 69.813 68.868 0.132 0.000 0.924 7 T HN 0.538 nan 8.240 nan 0.000 0.456 8 V N 0.691 120.703 119.914 0.164 0.000 2.823 8 V HA 0.798 4.913 4.120 -0.007 0.000 0.312 8 V C -0.197 175.934 176.094 0.062 0.000 1.072 8 V CA -1.197 61.145 62.300 0.070 0.000 0.937 8 V CB 1.369 33.195 31.823 0.005 0.000 1.013 8 V HN 0.964 nan 8.190 nan 0.000 0.430 9 C N 4.038 123.363 119.300 0.040 0.000 2.355 9 C HA 0.867 5.322 4.460 -0.007 0.000 0.332 9 C C -0.204 174.874 174.990 0.146 0.000 1.255 9 C CA -0.044 59.000 59.018 0.043 0.000 1.792 9 C CB 0.415 28.131 27.740 -0.039 0.000 2.300 9 C HN 0.940 nan 8.230 nan 0.000 0.515 10 V N 6.338 126.334 119.914 0.137 0.000 2.407 10 V HA 0.471 4.587 4.120 -0.007 0.000 0.291 10 V C 0.612 176.810 176.094 0.174 0.000 1.018 10 V CA -0.212 62.179 62.300 0.152 0.000 0.842 10 V CB 1.797 33.640 31.823 0.033 0.000 0.996 10 V HN 1.020 nan 8.190 nan 0.000 0.426 11 T N 0.875 115.560 114.554 0.219 0.000 2.913 11 T HA 0.568 4.913 4.350 -0.007 0.000 0.287 11 T C 1.060 175.894 174.700 0.224 0.000 1.008 11 T CA 0.340 62.611 62.100 0.284 0.000 1.067 11 T CB 1.447 70.501 68.868 0.310 0.000 0.996 11 T HN 1.930 nan 8.240 nan 0.000 0.513 12 G N 0.760 109.697 108.800 0.228 0.000 2.283 12 G HA2 -0.115 3.841 3.960 -0.007 0.000 0.280 12 G HA3 -0.115 3.841 3.960 -0.007 0.000 0.280 12 G C 1.010 175.981 174.900 0.117 0.000 1.029 12 G CA 0.198 45.391 45.100 0.156 0.000 0.840 12 G HN 1.539 nan 8.290 nan 0.000 0.505 13 A N 0.090 122.982 122.820 0.119 0.000 2.076 13 A HA 0.128 4.444 4.320 -0.007 0.000 0.220 13 A C 2.645 180.298 177.584 0.115 0.000 1.160 13 A CA 2.449 54.541 52.037 0.093 0.000 0.653 13 A CB -0.559 18.492 19.000 0.086 0.000 0.801 13 A HN 1.772 nan 8.150 nan 0.000 0.455 14 S N -0.481 115.289 115.700 0.118 0.000 2.447 14 S HA 0.200 4.666 4.470 -0.007 0.000 0.233 14 S C 1.265 176.023 174.600 0.263 0.000 1.006 14 S CA 0.493 58.789 58.200 0.161 0.000 0.957 14 S CB -0.769 62.490 63.200 0.097 0.000 0.773 14 S HN 0.706 nan 8.310 nan 0.000 0.507 15 G N 0.183 109.086 108.800 0.172 0.000 2.563 15 G HA2 0.420 4.375 3.960 -0.007 0.000 0.283 15 G HA3 0.420 4.375 3.960 -0.007 0.000 0.283 15 G C 0.266 175.265 174.900 0.164 0.000 1.309 15 G CA -0.393 44.796 45.100 0.148 0.000 1.022 15 G HN 0.163 nan 8.290 nan 0.000 0.501 16 F N -0.195 119.728 119.950 -0.045 0.000 2.069 16 F HA -0.087 4.435 4.527 -0.008 0.000 0.298 16 F C 2.354 178.135 175.800 -0.032 0.000 1.113 16 F CA 1.622 59.570 58.000 -0.085 0.000 1.214 16 F CB -0.254 38.630 39.000 -0.192 0.000 0.978 16 F HN 0.215 nan 8.300 nan 0.000 0.474 17 I N -0.209 120.221 120.570 -0.233 0.000 2.235 17 I HA -0.092 4.073 4.170 -0.007 0.000 0.241 17 I C 2.757 178.763 176.117 -0.186 0.000 1.085 17 I CA 1.191 62.273 61.300 -0.363 0.000 1.378 17 I CB -1.323 36.514 38.000 -0.272 0.000 1.076 17 I HN 0.268 nan 8.210 nan 0.000 0.415 18 G N 0.783 109.528 108.800 -0.092 0.000 2.422 18 G HA2 -0.277 3.678 3.960 -0.007 0.000 0.218 18 G HA3 -0.277 3.678 3.960 -0.007 0.000 0.218 18 G C 1.816 176.710 174.900 -0.009 0.000 1.146 18 G CA 1.184 46.248 45.100 -0.060 0.000 0.769 18 G HN 0.501 nan 8.290 nan 0.000 0.547 19 S N -0.966 114.780 115.700 0.077 0.000 2.383 19 S HA -0.119 4.347 4.470 -0.007 0.000 0.227 19 S C 2.079 176.739 174.600 0.100 0.000 1.026 19 S CA 1.059 59.342 58.200 0.138 0.000 0.981 19 S CB -0.616 62.759 63.200 0.291 0.000 0.818 19 S HN 0.586 nan 8.310 nan 0.000 0.472 20 W N 1.657 122.886 121.300 -0.119 0.000 2.436 20 W HA 0.042 4.698 4.660 -0.007 0.000 0.284 20 W C 1.857 178.275 176.519 -0.168 0.000 1.225 20 W CA 0.662 57.923 57.345 -0.139 0.000 1.271 20 W CB -0.262 29.072 29.460 -0.209 0.000 1.114 20 W HN 0.411 nan 8.180 nan 0.000 0.559 21 L N 0.568 121.775 121.223 -0.025 0.000 2.072 21 L HA -0.146 4.189 4.340 -0.007 0.000 0.205 21 L C 2.359 179.080 176.870 -0.248 0.000 1.079 21 L CA 1.711 56.429 54.840 -0.204 0.000 0.752 21 L CB -1.301 40.530 42.059 -0.380 0.000 0.906 21 L HN -0.234 nan 8.230 nan 0.000 0.436 22 V N -0.131 119.676 119.914 -0.179 0.000 2.282 22 V HA -0.397 3.718 4.120 -0.007 0.000 0.249 22 V C 2.652 178.662 176.094 -0.140 0.000 1.057 22 V CA 2.406 64.625 62.300 -0.136 0.000 1.032 22 V CB -0.608 31.183 31.823 -0.052 0.000 0.645 22 V HN 0.630 nan 8.190 nan 0.000 0.447 23 M N -0.695 118.799 119.600 -0.177 0.000 2.082 23 M HA -0.221 4.255 4.480 -0.007 0.000 0.258 23 M C 2.426 178.583 176.300 -0.238 0.000 1.069 23 M CA 1.951 57.104 55.300 -0.246 0.000 1.102 23 M CB -0.235 32.101 32.600 -0.440 0.000 1.336 23 M HN 0.156 nan 8.290 nan 0.000 0.404 24 R N 0.341 120.688 120.500 -0.255 0.000 2.090 24 R HA 0.001 4.337 4.340 -0.007 0.000 0.228 24 R C 2.150 178.388 176.300 -0.103 0.000 1.110 24 R CA 1.164 57.167 56.100 -0.162 0.000 0.973 24 R CB -1.075 29.166 30.300 -0.099 0.000 0.869 24 R HN 0.484 nan 8.270 nan 0.000 0.440 25 L N 0.502 121.627 121.223 -0.163 0.000 2.046 25 L HA -0.155 4.181 4.340 -0.007 0.000 0.208 25 L C 2.451 179.340 176.870 0.033 0.000 1.077 25 L CA 1.096 55.846 54.840 -0.150 0.000 0.747 25 L CB -0.459 41.400 42.059 -0.334 0.000 0.896 25 L HN 0.113 nan 8.230 nan 0.000 0.432 26 L N -0.559 120.650 121.223 -0.023 0.000 1.994 26 L HA -0.231 4.105 4.340 -0.007 0.000 0.208 26 L C 2.526 179.371 176.870 -0.043 0.000 1.071 26 L CA 1.441 56.271 54.840 -0.016 0.000 0.745 26 L CB -0.562 41.479 42.059 -0.030 0.000 0.892 26 L HN 0.276 nan 8.230 nan 0.000 0.431 27 E N -0.193 119.975 120.200 -0.053 0.000 2.160 27 E HA -0.279 4.067 4.350 -0.007 0.000 0.195 27 E C 2.239 178.831 176.600 -0.013 0.000 0.991 27 E CA 1.081 57.452 56.400 -0.049 0.000 0.810 27 E CB -0.094 29.568 29.700 -0.064 0.000 0.742 27 E HN 0.303 nan 8.360 nan 0.000 0.466 28 R N -0.560 119.967 120.500 0.045 0.000 2.236 28 R HA -0.066 4.270 4.340 -0.007 0.000 0.208 28 R C 1.021 177.358 176.300 0.062 0.000 1.036 28 R CA 1.093 57.255 56.100 0.104 0.000 1.001 28 R CB 0.259 30.695 30.300 0.226 0.000 0.896 28 R HN 0.257 nan 8.270 nan 0.000 0.464 29 G N -1.668 107.143 108.800 0.018 0.000 2.175 29 G HA2 -0.223 3.732 3.960 -0.007 0.000 0.182 29 G HA3 -0.223 3.732 3.960 -0.007 0.000 0.182 29 G C -0.478 174.344 174.900 -0.129 0.000 1.003 29 G CA -0.302 44.730 45.100 -0.113 0.000 0.666 29 G HN 0.199 nan 8.290 nan 0.000 0.506 30 Y N 1.235 121.501 120.300 -0.057 0.000 2.299 30 Y HA 0.551 5.096 4.550 -0.008 0.000 0.335 30 Y C 1.281 177.205 175.900 0.041 0.000 1.287 30 Y CA 0.554 58.659 58.100 0.009 0.000 1.424 30 Y CB 0.919 39.395 38.460 0.027 0.000 1.326 30 Y HN 0.007 nan 8.280 nan 0.000 0.567 31 T N 2.572 117.306 114.554 0.300 0.000 2.749 31 T HA 0.497 4.843 4.350 -0.007 0.000 0.287 31 T C -0.845 174.000 174.700 0.240 0.000 0.970 31 T CA -0.582 61.696 62.100 0.297 0.000 0.980 31 T CB 0.273 69.299 68.868 0.262 0.000 0.924 31 T HN 0.282 nan 8.240 nan 0.000 0.456 32 V N 5.095 125.132 119.914 0.204 0.000 2.495 32 V HA 0.486 4.602 4.120 -0.007 0.000 0.298 32 V C 0.133 176.337 176.094 0.184 0.000 1.031 32 V CA -1.014 61.378 62.300 0.152 0.000 0.871 32 V CB 1.719 33.596 31.823 0.089 0.000 0.988 32 V HN 0.726 nan 8.190 nan 0.000 0.432 33 R N 3.268 123.869 120.500 0.168 0.000 2.246 33 R HA 0.718 5.054 4.340 -0.007 0.000 0.332 33 R C -0.337 176.084 176.300 0.202 0.000 0.974 33 R CA -0.322 55.920 56.100 0.237 0.000 0.837 33 R CB 1.752 32.043 30.300 -0.014 0.000 1.145 33 R HN 0.795 nan 8.270 nan 0.000 0.467 34 A N 2.345 125.344 122.820 0.299 0.000 2.276 34 A HA 0.414 4.730 4.320 -0.007 0.000 0.316 34 A C 0.293 178.039 177.584 0.269 0.000 1.229 34 A CA -0.577 51.588 52.037 0.213 0.000 0.851 34 A CB 1.020 20.104 19.000 0.140 0.000 1.165 34 A HN 0.684 nan 8.150 nan 0.000 0.513 35 T N -0.374 114.317 114.554 0.229 0.000 2.929 35 T HA 0.741 5.086 4.350 -0.007 0.000 0.284 35 T C -0.191 174.609 174.700 0.166 0.000 1.014 35 T CA -0.052 62.184 62.100 0.227 0.000 1.051 35 T CB 1.034 70.060 68.868 0.264 0.000 1.028 35 T HN 1.829 nan 8.240 nan 0.000 0.485 36 V N 0.832 120.813 119.914 0.110 0.000 3.087 36 V HA 0.579 4.695 4.120 -0.007 0.000 0.306 36 V C 0.825 176.941 176.094 0.038 0.000 1.187 36 V CA -1.346 60.999 62.300 0.074 0.000 0.999 36 V CB 1.849 33.698 31.823 0.043 0.000 1.049 36 V HN 0.897 nan 8.190 nan 0.000 0.431 37 R N 0.194 120.718 120.500 0.040 0.000 2.115 37 R HA 0.118 4.454 4.340 -0.007 0.000 0.226 37 R C -0.061 176.241 176.300 0.002 0.000 1.100 37 R CA 1.493 57.602 56.100 0.016 0.000 0.980 37 R CB 0.191 30.509 30.300 0.031 0.000 0.875 37 R HN 0.891 nan 8.270 nan 0.000 0.445 38 D N -0.679 119.724 120.400 0.006 0.000 2.346 38 D HA 0.149 4.785 4.640 -0.007 0.000 0.255 38 D C -2.121 174.172 176.300 -0.012 0.000 1.276 38 D CA -2.201 51.796 54.000 -0.004 0.000 0.941 38 D CB 1.575 42.375 40.800 0.001 0.000 1.199 38 D HN -0.175 nan 8.370 nan 0.000 0.537 39 P HA -0.046 nan 4.420 nan 0.000 0.230 39 P C 1.152 178.430 177.300 -0.035 0.000 1.158 39 P CA 0.820 63.900 63.100 -0.034 0.000 0.769 39 P CB -0.022 31.648 31.700 -0.049 0.000 0.807 40 T N -5.289 109.249 114.554 -0.027 0.000 3.113 40 T HA 0.015 4.361 4.350 -0.007 0.000 0.256 40 T C 0.948 175.638 174.700 -0.017 0.000 1.131 40 T CA -0.169 61.917 62.100 -0.023 0.000 1.074 40 T CB -0.870 67.986 68.868 -0.020 0.000 0.944 40 T HN -0.097 nan 8.240 nan 0.000 0.516 41 N N 1.777 120.469 118.700 -0.014 0.000 2.406 41 N HA 0.098 4.834 4.740 -0.007 0.000 0.265 41 N C 1.064 176.568 175.510 -0.011 0.000 1.203 41 N CA -0.010 53.037 53.050 -0.005 0.000 0.945 41 N CB 1.182 39.672 38.487 0.004 0.000 1.165 41 N HN 0.036 nan 8.380 nan 0.000 0.485 42 V N 4.012 123.924 119.914 -0.004 0.000 2.427 42 V HA -0.206 3.910 4.120 -0.007 0.000 0.248 42 V C 2.550 178.648 176.094 0.006 0.000 1.051 42 V CA 2.508 64.805 62.300 -0.005 0.000 1.048 42 V CB -0.588 31.236 31.823 0.002 0.000 0.666 42 V HN 0.825 nan 8.190 nan 0.000 0.456 43 K N -0.362 120.056 120.400 0.030 0.000 2.432 43 K HA -0.058 4.258 4.320 -0.007 0.000 0.196 43 K C 1.871 178.536 176.600 0.108 0.000 1.038 43 K CA 0.833 57.166 56.287 0.076 0.000 0.986 43 K CB -0.261 32.283 32.500 0.073 0.000 0.782 43 K HN 0.446 nan 8.250 nan 0.000 0.485 44 K N -0.098 120.319 120.400 0.028 0.000 2.352 44 K HA 0.057 4.373 4.320 -0.007 0.000 0.194 44 K C 1.741 178.168 176.600 -0.287 0.000 1.038 44 K CA 1.332 57.606 56.287 -0.020 0.000 1.023 44 K CB 0.981 33.488 32.500 0.011 0.000 0.840 44 K HN 0.387 nan 8.250 nan 0.000 0.519 45 V N -2.112 117.671 119.914 -0.218 0.000 3.604 45 V HA 0.170 4.286 4.120 -0.007 0.000 0.277 45 V C 2.019 177.997 176.094 -0.194 0.000 1.399 45 V CA 0.186 62.350 62.300 -0.227 0.000 1.034 45 V CB 0.250 32.007 31.823 -0.110 0.000 0.824 45 V HN 0.007 nan 8.190 nan 0.000 0.439 46 K N 1.594 121.916 120.400 -0.130 0.000 2.057 46 K HA -0.224 4.092 4.320 -0.007 0.000 0.206 46 K C 2.301 178.896 176.600 -0.009 0.000 1.050 46 K CA 1.941 58.203 56.287 -0.041 0.000 0.935 46 K CB -0.601 31.907 32.500 0.014 0.000 0.715 46 K HN 0.854 nan 8.250 nan 0.000 0.439 47 H N 0.283 119.370 119.070 0.028 0.000 2.422 47 H HA -0.110 4.442 4.556 -0.006 0.000 0.298 47 H C 1.989 177.328 175.328 0.018 0.000 1.098 47 H CA 1.209 57.275 56.048 0.031 0.000 1.315 47 H CB -0.323 29.476 29.762 0.061 0.000 1.382 47 H HN 0.247 nan 8.280 nan 0.000 0.523 48 L N 0.480 121.639 121.223 -0.107 0.000 2.102 48 L HA -0.046 4.290 4.340 -0.007 0.000 0.202 48 L C 2.885 179.741 176.870 -0.023 0.000 1.076 48 L CA 0.446 55.256 54.840 -0.050 0.000 0.761 48 L CB -0.238 41.752 42.059 -0.114 0.000 0.921 48 L HN 0.161 nan 8.230 nan 0.000 0.444 49 L N -0.257 120.943 121.223 -0.039 0.000 2.265 49 L HA -0.196 4.140 4.340 -0.007 0.000 0.215 49 L C 1.281 178.147 176.870 -0.006 0.000 1.117 49 L CA 0.756 55.583 54.840 -0.021 0.000 0.782 49 L CB -0.467 41.574 42.059 -0.031 0.000 0.914 49 L HN 0.281 nan 8.230 nan 0.000 0.441 50 D N -0.070 120.332 120.400 0.004 0.000 2.328 50 D HA 0.144 4.779 4.640 -0.007 0.000 0.226 50 D C 0.679 176.980 176.300 0.002 0.000 1.066 50 D CA 0.272 54.277 54.000 0.009 0.000 0.861 50 D CB 0.067 40.879 40.800 0.021 0.000 0.912 50 D HN 0.204 nan 8.370 nan 0.000 0.521 51 L N 2.434 123.656 121.223 -0.002 0.000 2.426 51 L HA 0.189 4.524 4.340 -0.007 0.000 0.271 51 L C -1.854 175.007 176.870 -0.015 0.000 1.169 51 L CA -1.595 53.233 54.840 -0.021 0.000 0.836 51 L CB 0.194 42.236 42.059 -0.027 0.000 1.112 51 L HN -0.192 nan 8.230 nan 0.000 0.465 52 P HA 0.049 nan 4.420 nan 0.000 0.267 52 P C -0.394 176.908 177.300 0.004 0.000 1.205 52 P CA -0.045 63.047 63.100 -0.014 0.000 0.765 52 P CB 0.800 32.482 31.700 -0.030 0.000 0.828 53 K N 0.569 120.992 120.400 0.039 0.000 3.548 53 K HA -0.219 4.097 4.320 -0.007 0.000 0.296 53 K C 1.371 178.051 176.600 0.132 0.000 1.324 53 K CA 0.919 57.272 56.287 0.110 0.000 0.976 53 K CB -2.280 30.264 32.500 0.072 0.000 1.294 53 K HN 0.485 nan 8.250 nan 0.000 0.464 54 A N 1.530 124.391 122.820 0.067 0.000 1.917 54 A HA -0.251 4.065 4.320 -0.007 0.000 0.219 54 A C 2.012 179.624 177.584 0.046 0.000 1.182 54 A CA 2.028 54.098 52.037 0.055 0.000 0.633 54 A CB -0.334 18.680 19.000 0.023 0.000 0.819 54 A HN 0.476 nan 8.150 nan 0.000 0.448 55 E N -1.014 119.205 120.200 0.031 0.000 2.085 55 E HA -0.184 4.162 4.350 -0.007 0.000 0.194 55 E C 2.294 178.886 176.600 -0.013 0.000 0.994 55 E CA 1.954 58.357 56.400 0.006 0.000 0.801 55 E CB -0.227 29.474 29.700 0.001 0.000 0.743 55 E HN 0.893 nan 8.360 nan 0.000 0.453 56 T N -2.784 111.765 114.554 -0.008 0.000 2.976 56 T HA -0.039 4.307 4.350 -0.007 0.000 0.257 56 T C 1.356 175.888 174.700 -0.280 0.000 1.051 56 T CA 0.875 62.890 62.100 -0.142 0.000 1.141 56 T CB -0.203 68.582 68.868 -0.138 0.000 0.881 56 T HN 0.161 nan 8.240 nan 0.000 0.461 57 H N -0.462 118.627 119.070 0.032 0.000 2.893 57 H HA 0.586 5.138 4.556 -0.006 0.000 0.270 57 H C -0.645 174.723 175.328 0.066 0.000 1.095 57 H CA -0.547 55.531 56.048 0.051 0.000 1.186 57 H CB 0.669 30.461 29.762 0.050 0.000 1.562 57 H HN 0.186 nan 8.280 nan 0.000 0.536 58 L N 2.004 123.306 121.223 0.132 0.000 2.341 58 L HA 0.467 4.803 4.340 -0.007 0.000 0.278 58 L C -0.116 176.806 176.870 0.087 0.000 1.005 58 L CA -0.471 54.437 54.840 0.114 0.000 0.818 58 L CB 1.344 43.450 42.059 0.079 0.000 1.259 58 L HN 0.129 nan 8.230 nan 0.000 0.418 59 T N 2.475 117.116 114.554 0.144 0.000 2.924 59 T HA 0.738 5.084 4.350 -0.007 0.000 0.291 59 T C -0.458 174.301 174.700 0.097 0.000 1.045 59 T CA -0.841 61.303 62.100 0.075 0.000 1.015 59 T CB 1.398 70.333 68.868 0.111 0.000 1.103 59 T HN 0.492 nan 8.240 nan 0.000 0.496 60 L N 1.126 122.261 121.223 -0.146 0.000 2.346 60 L HA 0.698 5.034 4.340 -0.007 0.000 0.274 60 L C -1.350 175.314 176.870 -0.342 0.000 1.007 60 L CA -0.831 53.964 54.840 -0.075 0.000 0.818 60 L CB 1.691 43.694 42.059 -0.093 0.000 1.284 60 L HN 0.717 nan 8.230 nan 0.000 0.424 61 W N 2.210 123.500 121.300 -0.017 0.000 2.998 61 W HA 0.457 5.114 4.660 -0.005 0.000 0.335 61 W C -0.394 176.083 176.519 -0.069 0.000 1.110 61 W CA -0.636 56.687 57.345 -0.038 0.000 1.230 61 W CB 1.625 31.069 29.460 -0.026 0.000 1.405 61 W HN 0.211 nan 8.180 nan 0.000 0.493 62 K N 2.283 122.740 120.400 0.096 0.000 2.258 62 K HA 0.782 5.098 4.320 -0.007 0.000 0.284 62 K C -0.530 176.018 176.600 -0.088 0.000 1.051 62 K CA -0.080 56.208 56.287 0.000 0.000 0.923 62 K CB 0.618 33.102 32.500 -0.026 0.000 1.046 62 K HN 0.619 nan 8.250 nan 0.000 0.474 63 A N 3.519 126.227 122.820 -0.188 0.000 2.605 63 A HA 0.363 4.679 4.320 -0.007 0.000 0.294 63 A C -1.961 175.437 177.584 -0.310 0.000 1.062 63 A CA -0.848 50.911 52.037 -0.463 0.000 0.682 63 A CB 1.660 19.941 19.000 -1.198 0.000 1.278 63 A HN 0.733 nan 8.150 nan 0.000 0.410 64 D N 1.240 121.494 120.400 -0.244 0.000 2.879 64 D HA 0.452 5.088 4.640 -0.007 0.000 0.236 64 D C 0.537 176.935 176.300 0.163 0.000 1.171 64 D CA -0.492 53.512 54.000 0.006 0.000 0.868 64 D CB 1.911 42.717 40.800 0.010 0.000 1.598 64 D HN 0.356 nan 8.370 nan 0.000 0.497 65 L N 2.279 123.688 121.223 0.310 0.000 2.275 65 L HA -0.059 4.277 4.340 -0.007 0.000 0.215 65 L C 2.242 179.211 176.870 0.165 0.000 1.119 65 L CA 1.099 56.130 54.840 0.318 0.000 0.790 65 L CB -0.125 42.079 42.059 0.242 0.000 0.919 65 L HN 0.456 nan 8.230 nan 0.000 0.443 66 A N -1.575 121.314 122.820 0.113 0.000 2.206 66 A HA -0.028 4.288 4.320 -0.007 0.000 0.211 66 A C 0.146 177.759 177.584 0.049 0.000 1.158 66 A CA 0.490 52.567 52.037 0.067 0.000 0.761 66 A CB -0.221 18.810 19.000 0.051 0.000 0.801 66 A HN 0.190 nan 8.150 nan 0.000 0.473 67 D N 0.923 121.355 120.400 0.053 0.000 2.381 67 D HA 0.468 5.103 4.640 -0.007 0.000 0.235 67 D C 0.138 176.459 176.300 0.036 0.000 1.068 67 D CA 0.213 54.229 54.000 0.026 0.000 0.832 67 D CB 1.066 41.863 40.800 -0.004 0.000 1.101 67 D HN 0.399 nan 8.370 nan 0.000 0.515 68 E N 0.499 120.713 120.200 0.025 0.000 2.558 68 E HA 0.376 4.722 4.350 -0.007 0.000 0.255 68 E C 1.397 178.011 176.600 0.024 0.000 0.968 68 E CA 0.136 56.549 56.400 0.022 0.000 0.939 68 E CB -0.274 29.432 29.700 0.009 0.000 0.921 68 E HN 0.736 nan 8.360 nan 0.000 0.477 69 G N 1.664 110.486 108.800 0.038 0.000 2.189 69 G HA2 -0.340 3.616 3.960 -0.007 0.000 0.267 69 G HA3 -0.340 3.616 3.960 -0.007 0.000 0.267 69 G C 1.644 176.564 174.900 0.033 0.000 0.975 69 G CA 1.587 46.708 45.100 0.035 0.000 0.644 69 G HN 2.042 nan 8.290 nan 0.000 0.537 70 S N -0.625 115.084 115.700 0.014 0.000 2.440 70 S HA -0.002 4.464 4.470 -0.007 0.000 0.240 70 S C 1.795 176.263 174.600 -0.221 0.000 1.014 70 S CA 1.801 59.934 58.200 -0.111 0.000 0.980 70 S CB -0.428 62.663 63.200 -0.182 0.000 0.775 70 S HN 0.488 nan 8.310 nan 0.000 0.499 71 F N 1.957 121.879 119.950 -0.047 0.000 2.797 71 F HA 0.253 4.778 4.527 -0.004 0.000 0.302 71 F C 1.849 177.585 175.800 -0.107 0.000 1.130 71 F CA -0.207 57.746 58.000 -0.079 0.000 1.387 71 F CB -0.226 38.704 39.000 -0.116 0.000 1.107 71 F HN 0.092 nan 8.300 nan 0.000 0.577 72 D N 1.149 121.577 120.400 0.048 0.000 2.106 72 D HA -0.228 4.408 4.640 -0.007 0.000 0.191 72 D C 2.427 178.695 176.300 -0.053 0.000 0.997 72 D CA 2.051 56.052 54.000 0.001 0.000 0.834 72 D CB -0.560 40.243 40.800 0.004 0.000 0.956 72 D HN 0.433 nan 8.370 nan 0.000 0.448 73 E N 0.810 120.977 120.200 -0.054 0.000 2.072 73 E HA 0.000 4.346 4.350 -0.007 0.000 0.191 73 E C 2.114 178.481 176.600 -0.387 0.000 0.985 73 E CA 1.590 57.944 56.400 -0.077 0.000 0.801 73 E CB -0.891 28.868 29.700 0.100 0.000 0.750 73 E HN 0.337 nan 8.360 nan 0.000 0.452 74 A N 0.343 122.829 122.820 -0.557 0.000 1.933 74 A HA 0.029 4.345 4.320 -0.007 0.000 0.218 74 A C 2.458 179.667 177.584 -0.626 0.000 1.175 74 A CA 1.526 52.901 52.037 -1.105 0.000 0.628 74 A CB -0.300 18.302 19.000 -0.664 0.000 0.814 74 A HN 0.514 nan 8.150 nan 0.000 0.444 75 I N -0.191 120.204 120.570 -0.292 0.000 2.480 75 I HA -0.048 4.118 4.170 -0.007 0.000 0.251 75 I C 1.707 177.743 176.117 -0.136 0.000 1.124 75 I CA 0.669 61.868 61.300 -0.168 0.000 1.444 75 I CB -0.513 37.438 38.000 -0.083 0.000 1.098 75 I HN 0.344 nan 8.210 nan 0.000 0.428 76 K N 1.558 121.883 120.400 -0.124 0.000 2.491 76 K HA 0.255 4.571 4.320 -0.007 0.000 0.279 76 K C 1.092 177.653 176.600 -0.064 0.000 1.026 76 K CA 0.678 56.923 56.287 -0.069 0.000 1.070 76 K CB -0.894 31.578 32.500 -0.046 0.000 0.887 76 K HN 0.662 nan 8.250 nan 0.000 0.481 77 G N 0.344 109.130 108.800 -0.023 0.000 2.217 77 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.246 77 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.246 77 G C 0.553 175.462 174.900 0.014 0.000 0.990 77 G CA 0.099 45.200 45.100 0.003 0.000 0.627 77 G HN 1.201 nan 8.290 nan 0.000 0.522 78 C N 1.730 121.027 119.300 -0.006 0.000 2.539 78 C HA 0.592 5.047 4.460 -0.007 0.000 0.392 78 C C 2.297 177.322 174.990 0.059 0.000 1.269 78 C CA 0.576 59.608 59.018 0.023 0.000 2.250 78 C CB 0.880 28.613 27.740 -0.013 0.000 2.584 78 C HN 0.730 nan 8.230 nan 0.000 0.589 79 T N -0.541 114.082 114.554 0.115 0.000 3.067 79 T HA 0.299 4.644 4.350 -0.007 0.000 0.261 79 T C 0.673 175.518 174.700 0.241 0.000 1.110 79 T CA 0.726 62.932 62.100 0.176 0.000 1.113 79 T CB 0.014 69.027 68.868 0.240 0.000 0.917 79 T HN 1.078 nan 8.240 nan 0.000 0.499 80 G N -0.164 108.713 108.800 0.128 0.000 2.742 80 G HA2 0.548 4.504 3.960 -0.007 0.000 0.296 80 G HA3 0.548 4.504 3.960 -0.007 0.000 0.296 80 G C -1.983 172.777 174.900 -0.233 0.000 1.436 80 G CA -0.622 44.462 45.100 -0.027 0.000 0.928 80 G HN 0.242 nan 8.290 nan 0.000 0.520 81 V N 0.686 120.407 119.914 -0.322 0.000 2.709 81 V HA 0.609 4.725 4.120 -0.007 0.000 0.308 81 V C -1.245 174.608 176.094 -0.403 0.000 1.062 81 V CA -0.728 61.436 62.300 -0.227 0.000 0.901 81 V CB 1.850 33.613 31.823 -0.101 0.000 1.003 81 V HN 0.630 nan 8.190 nan 0.000 0.425 82 F N 2.949 122.884 119.950 -0.024 0.000 2.347 82 F HA 0.413 4.935 4.527 -0.008 0.000 0.366 82 F C 0.207 176.089 175.800 0.136 0.000 1.107 82 F CA -0.518 57.513 58.000 0.051 0.000 1.058 82 F CB 0.867 39.854 39.000 -0.022 0.000 1.236 82 F HN 0.569 nan 8.300 nan 0.000 0.456 83 H N 3.721 122.919 119.070 0.213 0.000 2.969 83 H HA 0.366 4.917 4.556 -0.007 0.000 0.269 83 H C 0.192 175.648 175.328 0.214 0.000 1.223 83 H CA -0.502 55.656 56.048 0.183 0.000 1.400 83 H CB 0.585 30.470 29.762 0.206 0.000 1.500 83 H HN 0.468 nan 8.280 nan 0.000 0.486 84 V N 3.569 123.570 119.914 0.145 0.000 3.263 84 V HA 0.265 4.381 4.120 -0.007 0.000 0.248 84 V C 1.514 177.571 176.094 -0.061 0.000 1.145 84 V CA 0.595 62.889 62.300 -0.010 0.000 1.107 84 V CB -0.534 31.295 31.823 0.011 0.000 0.797 84 V HN 0.824 nan 8.190 nan 0.000 0.467 85 A N 0.077 122.926 122.820 0.047 0.000 2.406 85 A HA 0.510 4.826 4.320 -0.007 0.000 0.243 85 A C 0.283 177.873 177.584 0.010 0.000 1.082 85 A CA 0.718 52.807 52.037 0.086 0.000 0.786 85 A CB 0.385 19.535 19.000 0.249 0.000 1.029 85 A HN 0.304 nan 8.150 nan 0.000 0.495 86 T N 1.625 116.206 114.554 0.045 0.000 3.047 86 T HA 0.529 4.875 4.350 -0.007 0.000 0.340 86 T C -3.094 171.636 174.700 0.050 0.000 1.421 86 T CA -0.742 61.389 62.100 0.052 0.000 1.090 86 T CB 1.399 70.269 68.868 0.003 0.000 1.292 86 T HN 0.578 nan 8.240 nan 0.000 0.480 87 P HA 0.357 nan 4.420 nan 0.000 0.269 87 P C -0.656 176.687 177.300 0.072 0.000 1.252 87 P CA -0.064 63.083 63.100 0.078 0.000 0.780 87 P CB -0.144 31.613 31.700 0.095 0.000 0.829 93 K N 1.199 121.588 120.400 -0.019 0.000 2.459 93 K HA 0.259 4.575 4.320 -0.007 0.000 0.193 93 K C 0.400 177.003 176.600 0.005 0.000 1.030 93 K CA 1.147 57.432 56.287 -0.002 0.000 1.026 93 K CB -0.295 32.207 32.500 0.002 0.000 0.809 93 K HN 0.753 nan 8.250 nan 0.000 0.504 94 D N -0.754 119.641 120.400 -0.009 0.000 2.552 94 D HA 0.270 4.906 4.640 -0.007 0.000 0.285 94 D C -2.386 173.898 176.300 -0.027 0.000 1.206 94 D CA -2.185 51.815 54.000 -0.000 0.000 0.826 94 D CB 1.530 42.332 40.800 0.003 0.000 1.179 94 D HN -0.044 nan 8.370 nan 0.000 0.508 95 P HA -0.105 nan 4.420 nan 0.000 0.217 95 P C 1.324 178.567 177.300 -0.094 0.000 1.150 95 P CA 0.733 63.741 63.100 -0.153 0.000 0.832 95 P CB 0.509 32.016 31.700 -0.323 0.000 0.787 96 E N -0.478 119.717 120.200 -0.007 0.000 2.058 96 E HA -0.159 4.186 4.350 -0.007 0.000 0.194 96 E C 1.629 178.231 176.600 0.004 0.000 0.997 96 E CA 1.117 57.529 56.400 0.019 0.000 0.801 96 E CB -0.664 29.070 29.700 0.055 0.000 0.746 96 E HN 0.371 nan 8.360 nan 0.000 0.450 97 N N 0.299 119.000 118.700 0.002 0.000 2.402 97 N HA -0.044 4.691 4.740 -0.007 0.000 0.174 97 N C 1.517 177.026 175.510 -0.001 0.000 1.027 97 N CA 0.483 53.535 53.050 0.004 0.000 0.891 97 N CB 0.112 38.604 38.487 0.008 0.000 1.016 97 N HN 0.251 nan 8.380 nan 0.000 0.439 98 E N -0.042 120.149 120.200 -0.014 0.000 2.318 98 E HA 0.069 4.415 4.350 -0.007 0.000 0.193 98 E C 1.326 177.920 176.600 -0.010 0.000 0.998 98 E CA 0.307 56.701 56.400 -0.010 0.000 0.859 98 E CB 0.655 30.344 29.700 -0.017 0.000 0.812 98 E HN 0.034 nan 8.360 nan 0.000 0.492 99 V N -0.468 119.423 119.914 -0.038 0.000 3.102 99 V HA 0.032 4.147 4.120 -0.007 0.000 0.225 99 V C 1.736 177.820 176.094 -0.017 0.000 1.301 99 V CA 0.089 62.370 62.300 -0.032 0.000 1.308 99 V CB 0.014 31.761 31.823 -0.126 0.000 1.129 99 V HN 0.090 nan 8.190 nan 0.000 0.502 100 I N 0.656 121.198 120.570 -0.047 0.000 2.163 100 I HA -0.197 3.969 4.170 -0.007 0.000 0.240 100 I C 2.479 178.608 176.117 0.020 0.000 1.081 100 I CA 1.891 63.184 61.300 -0.011 0.000 1.353 100 I CB -0.293 37.703 38.000 -0.008 0.000 1.054 100 I HN 0.239 nan 8.210 nan 0.000 0.407 101 K N 1.131 121.541 120.400 0.015 0.000 1.987 101 K HA -0.198 4.117 4.320 -0.007 0.000 0.216 101 K C -0.620 175.993 176.600 0.023 0.000 1.051 101 K CA 2.223 58.521 56.287 0.018 0.000 0.942 101 K CB -1.101 31.408 32.500 0.016 0.000 0.722 101 K HN 0.168 nan 8.250 nan 0.000 0.444 102 P HA -0.102 nan 4.420 nan 0.000 0.220 102 P C 0.926 178.263 177.300 0.062 0.000 1.148 102 P CA 1.431 64.559 63.100 0.046 0.000 0.803 102 P CB -0.127 31.607 31.700 0.057 0.000 0.782 103 T N 0.520 115.116 114.554 0.070 0.000 2.708 103 T HA -0.085 4.261 4.350 -0.007 0.000 0.266 103 T C 1.972 176.709 174.700 0.061 0.000 1.037 103 T CA 1.204 63.363 62.100 0.098 0.000 1.146 103 T CB -0.718 68.220 68.868 0.117 0.000 0.865 103 T HN 0.093 nan 8.240 nan 0.000 0.435 104 I N 0.915 121.504 120.570 0.032 0.000 2.193 104 I HA -0.110 4.056 4.170 -0.007 0.000 0.240 104 I C 2.681 178.765 176.117 -0.056 0.000 1.084 104 I CA 1.340 62.633 61.300 -0.011 0.000 1.365 104 I CB -0.437 37.565 38.000 0.004 0.000 1.064 104 I HN 0.271 nan 8.210 nan 0.000 0.410 105 E N 0.995 121.173 120.200 -0.036 0.000 2.110 105 E HA -0.152 4.194 4.350 -0.007 0.000 0.193 105 E C 2.298 178.849 176.600 -0.081 0.000 0.988 105 E CA 1.207 57.572 56.400 -0.057 0.000 0.804 105 E CB -0.306 29.379 29.700 -0.024 0.000 0.745 105 E HN 0.604 nan 8.360 nan 0.000 0.458 106 G N 1.397 110.171 108.800 -0.044 0.000 2.402 106 G HA2 -0.287 3.669 3.960 -0.007 0.000 0.216 106 G HA3 -0.287 3.669 3.960 -0.007 0.000 0.216 106 G C 1.587 176.363 174.900 -0.206 0.000 1.162 106 G CA 0.935 45.997 45.100 -0.063 0.000 0.777 106 G HN 0.135 nan 8.290 nan 0.000 0.539 107 M N 0.340 119.850 119.600 -0.150 0.000 2.080 107 M HA 0.046 4.522 4.480 -0.007 0.000 0.260 107 M C 2.292 178.354 176.300 -0.398 0.000 1.068 107 M CA 1.475 56.611 55.300 -0.272 0.000 1.109 107 M CB -0.410 32.028 32.600 -0.271 0.000 1.342 107 M HN 0.160 nan 8.290 nan 0.000 0.405 108 L N -0.821 120.192 121.223 -0.350 0.000 2.109 108 L HA -0.018 4.318 4.340 -0.007 0.000 0.207 108 L C 2.563 179.158 176.870 -0.459 0.000 1.086 108 L CA 1.070 55.625 54.840 -0.474 0.000 0.760 108 L CB -1.497 40.331 42.059 -0.384 0.000 0.910 108 L HN 0.560 nan 8.230 nan 0.000 0.437 109 G N 0.588 109.210 108.800 -0.297 0.000 2.476 109 G HA2 -0.275 3.680 3.960 -0.007 0.000 0.218 109 G HA3 -0.275 3.680 3.960 -0.007 0.000 0.218 109 G C 1.581 176.330 174.900 -0.251 0.000 1.164 109 G CA 0.967 45.939 45.100 -0.213 0.000 0.768 109 G HN 0.299 nan 8.290 nan 0.000 0.560 110 I N 0.443 120.791 120.570 -0.370 0.000 2.286 110 I HA -0.178 3.988 4.170 -0.007 0.000 0.248 110 I C 2.967 178.880 176.117 -0.340 0.000 1.115 110 I CA 0.940 61.987 61.300 -0.423 0.000 1.392 110 I CB -0.144 37.427 38.000 -0.714 0.000 1.065 110 I HN 0.202 nan 8.210 nan 0.000 0.418 111 M N 0.104 119.453 119.600 -0.418 0.000 2.117 111 M HA -0.223 4.253 4.480 -0.007 0.000 0.262 111 M C 2.268 178.417 176.300 -0.253 0.000 1.065 111 M CA 1.867 56.932 55.300 -0.392 0.000 1.114 111 M CB -0.514 31.698 32.600 -0.648 0.000 1.361 111 M HN 0.098 nan 8.290 nan 0.000 0.408 112 K N 0.137 120.345 120.400 -0.320 0.000 2.026 112 K HA -0.081 4.235 4.320 -0.007 0.000 0.208 112 K C 2.075 178.640 176.600 -0.059 0.000 1.048 112 K CA 1.710 57.931 56.287 -0.110 0.000 0.929 112 K CB -0.253 32.175 32.500 -0.120 0.000 0.713 112 K HN 0.153 nan 8.250 nan 0.000 0.439 113 S N 0.593 116.239 115.700 -0.089 0.000 2.402 113 S HA -0.190 4.276 4.470 -0.007 0.000 0.233 113 S C 2.123 176.694 174.600 -0.047 0.000 1.030 113 S CA 1.217 59.386 58.200 -0.052 0.000 1.003 113 S CB -0.427 62.751 63.200 -0.036 0.000 0.813 113 S HN 0.382 nan 8.310 nan 0.000 0.477 114 C N 1.401 120.662 119.300 -0.064 0.000 2.457 114 C HA 0.122 4.578 4.460 -0.007 0.000 0.278 114 C C 3.028 178.016 174.990 -0.003 0.000 1.309 114 C CA 0.221 59.217 59.018 -0.037 0.000 1.735 114 C CB -1.529 26.183 27.740 -0.046 0.000 1.992 114 C HN 0.682 nan 8.230 nan 0.000 0.493 115 A N 1.011 123.842 122.820 0.018 0.000 1.845 115 A HA 0.008 4.324 4.320 -0.007 0.000 0.215 115 A C 2.414 180.012 177.584 0.023 0.000 1.195 115 A CA 2.245 54.308 52.037 0.043 0.000 0.616 115 A CB -1.186 17.874 19.000 0.100 0.000 0.832 115 A HN 0.570 nan 8.150 nan 0.000 0.443 116 A N -0.262 122.568 122.820 0.017 0.000 1.948 116 A HA 0.071 4.386 4.320 -0.007 0.000 0.220 116 A C 2.432 180.018 177.584 0.004 0.000 1.177 116 A CA 2.309 54.352 52.037 0.009 0.000 0.636 116 A CB -0.967 18.035 19.000 0.004 0.000 0.815 116 A HN 1.190 nan 8.150 nan 0.000 0.449 117 A N -2.131 120.688 122.820 -0.002 0.000 2.067 117 A HA 0.036 4.352 4.320 -0.007 0.000 0.219 117 A C 1.513 179.100 177.584 0.005 0.000 1.158 117 A CA 1.826 53.860 52.037 -0.005 0.000 0.661 117 A CB -0.151 18.840 19.000 -0.016 0.000 0.801 117 A HN 0.395 nan 8.150 nan 0.000 0.452 118 K N -2.519 117.887 120.400 0.010 0.000 3.564 118 K HA -0.227 4.088 4.320 -0.007 0.000 0.278 118 K C 1.199 177.811 176.600 0.020 0.000 1.048 118 K CA 2.487 58.782 56.287 0.014 0.000 1.109 118 K CB -2.730 29.778 32.500 0.013 0.000 1.405 118 K HN 0.824 nan 8.250 nan 0.000 0.452 119 T N -1.745 112.822 114.554 0.021 0.000 3.065 119 T HA 0.263 4.609 4.350 -0.007 0.000 0.252 119 T C 0.860 175.587 174.700 0.045 0.000 1.099 119 T CA 0.141 62.261 62.100 0.032 0.000 1.063 119 T CB 0.208 69.094 68.868 0.031 0.000 0.948 119 T HN -0.022 nan 8.240 nan 0.000 0.506 120 V N 4.129 124.066 119.914 0.038 0.000 2.405 120 V HA 0.253 4.369 4.120 -0.007 0.000 0.264 120 V C 1.738 177.870 176.094 0.062 0.000 1.048 120 V CA -0.567 61.765 62.300 0.053 0.000 0.966 120 V CB 0.369 32.209 31.823 0.028 0.000 1.015 120 V HN 0.549 nan 8.190 nan 0.000 0.477 121 R N 4.684 125.234 120.500 0.084 0.000 2.100 121 R HA 0.148 4.484 4.340 -0.007 0.000 0.220 121 R C 1.054 177.392 176.300 0.063 0.000 1.091 121 R CA 0.304 56.439 56.100 0.058 0.000 0.986 121 R CB 0.476 30.793 30.300 0.028 0.000 0.888 121 R HN 0.544 nan 8.270 nan 0.000 0.444 122 R N 0.524 121.097 120.500 0.122 0.000 2.604 122 R HA 0.367 4.703 4.340 -0.007 0.000 0.281 122 R C -1.834 174.541 176.300 0.125 0.000 1.020 122 R CA -0.681 55.494 56.100 0.125 0.000 0.899 122 R CB 1.873 32.215 30.300 0.070 0.000 1.205 122 R HN 0.164 nan 8.270 nan 0.000 0.450 123 L N 5.593 126.880 121.223 0.106 0.000 2.287 123 L HA 0.522 4.857 4.340 -0.007 0.000 0.287 123 L C -1.144 175.772 176.870 0.076 0.000 1.022 123 L CA -0.899 53.991 54.840 0.083 0.000 0.814 123 L CB 1.754 43.925 42.059 0.186 0.000 1.217 123 L HN 0.469 nan 8.230 nan 0.000 0.420 124 V N 5.421 125.298 119.914 -0.061 0.000 2.394 124 V HA 0.303 4.418 4.120 -0.007 0.000 0.282 124 V C -0.449 175.748 176.094 0.173 0.000 1.031 124 V CA -0.520 61.764 62.300 -0.028 0.000 0.881 124 V CB 1.497 33.292 31.823 -0.046 0.000 0.982 124 V HN 0.510 nan 8.190 nan 0.000 0.451 125 F N 3.606 123.506 119.950 -0.083 0.000 2.426 125 F HA 0.505 5.028 4.527 -0.007 0.000 0.348 125 F C 0.624 176.421 175.800 -0.004 0.000 1.124 125 F CA -0.604 57.415 58.000 0.031 0.000 1.008 125 F CB 1.432 40.492 39.000 0.100 0.000 1.139 125 F HN 0.486 nan 8.300 nan 0.000 0.452 126 T N 5.494 119.824 114.554 -0.374 0.000 2.743 126 T HA 0.136 4.482 4.350 -0.007 0.000 0.290 126 T C 0.593 174.696 174.700 -0.995 0.000 0.908 126 T CA 0.237 62.093 62.100 -0.407 0.000 1.092 126 T CB 0.507 69.334 68.868 -0.068 0.000 0.882 126 T HN 0.696 nan 8.240 nan 0.000 0.531 127 S N 2.623 117.892 115.700 -0.719 0.000 2.232 127 S HA 0.681 5.147 4.470 -0.007 0.000 0.240 127 S C 0.300 174.767 174.600 -0.221 0.000 1.224 127 S CA -0.529 57.353 58.200 -0.529 0.000 1.019 127 S CB 0.680 63.793 63.200 -0.145 0.000 1.039 127 S HN 0.680 nan 8.310 nan 0.000 0.439 128 S N -1.672 113.993 115.700 -0.060 0.000 2.542 128 S HA 0.581 5.047 4.470 -0.007 0.000 0.276 128 S C 0.181 174.802 174.600 0.035 0.000 1.148 128 S CA 0.010 58.208 58.200 -0.003 0.000 0.886 128 S CB 0.928 64.167 63.200 0.065 0.000 1.109 128 S HN 0.932 nan 8.310 nan 0.000 0.458 129 A N 2.935 125.756 122.820 0.002 0.000 2.070 129 A HA 0.164 4.480 4.320 -0.007 0.000 0.220 129 A C 2.005 179.589 177.584 0.000 0.000 1.159 129 A CA 1.862 53.916 52.037 0.030 0.000 0.656 129 A CB -1.242 17.587 19.000 -0.286 0.000 0.800 129 A HN 1.323 nan 8.150 nan 0.000 0.453 130 G N -0.324 108.478 108.800 0.003 0.000 2.501 130 G HA2 -0.177 3.778 3.960 -0.007 0.000 0.220 130 G HA3 -0.177 3.778 3.960 -0.007 0.000 0.220 130 G C 1.519 176.468 174.900 0.080 0.000 1.114 130 G CA 1.741 46.821 45.100 -0.034 0.000 0.757 130 G HN 0.728 nan 8.290 nan 0.000 0.559 131 T N -2.650 111.986 114.554 0.135 0.000 3.100 131 T HA 0.232 4.578 4.350 -0.007 0.000 0.253 131 T C 1.879 176.618 174.700 0.066 0.000 1.118 131 T CA 0.900 63.117 62.100 0.194 0.000 1.058 131 T CB 0.427 69.436 68.868 0.235 0.000 0.953 131 T HN 0.018 nan 8.240 nan 0.000 0.515 132 V N 2.442 122.329 119.914 -0.045 0.000 2.743 132 V HA 0.199 4.314 4.120 -0.007 0.000 0.237 132 V C 1.902 177.858 176.094 -0.230 0.000 1.113 132 V CA 0.873 63.066 62.300 -0.179 0.000 1.141 132 V CB -0.044 31.629 31.823 -0.251 0.000 0.873 132 V HN 0.680 nan 8.190 nan 0.000 0.486 133 N N 0.216 118.732 118.700 -0.307 0.000 2.275 133 N HA 0.110 4.846 4.740 -0.007 0.000 0.236 133 N C -0.107 175.259 175.510 -0.240 0.000 1.154 133 N CA -0.120 52.576 53.050 -0.590 0.000 0.866 133 N CB 0.256 38.142 38.487 -1.001 0.000 1.093 133 N HN 0.300 nan 8.380 nan 0.000 0.515 134 I N 2.841 123.343 120.570 -0.113 0.000 2.241 134 I HA 0.189 4.355 4.170 -0.007 0.000 0.294 134 I C 0.072 176.314 176.117 0.209 0.000 1.145 134 I CA 0.067 61.354 61.300 -0.021 0.000 1.261 134 I CB -0.222 37.672 38.000 -0.176 0.000 1.475 134 I HN 0.274 nan 8.210 nan 0.000 0.533 135 Q N 3.753 123.625 119.800 0.120 0.000 2.511 135 Q HA 0.357 4.692 4.340 -0.007 0.000 0.289 135 Q C 0.136 175.868 176.000 -0.447 0.000 1.021 135 Q CA -0.716 55.021 55.803 -0.110 0.000 0.785 135 Q CB 2.078 30.808 28.738 -0.014 0.000 1.472 135 Q HN 0.437 nan 8.270 nan 0.000 0.411 136 E N 0.374 119.950 120.200 -1.039 0.000 2.077 136 E HA -0.185 4.161 4.350 -0.007 0.000 0.193 136 E C -0.234 176.242 176.600 -0.208 0.000 0.989 136 E CA 1.083 57.005 56.400 -0.796 0.000 0.800 136 E CB 0.153 29.392 29.700 -0.768 0.000 0.746 136 E HN 0.632 nan 8.360 nan 0.000 0.452 137 H N 0.314 119.263 119.070 -0.201 0.000 2.467 137 H HA 0.173 4.725 4.556 -0.007 0.000 0.326 137 H C -0.915 174.413 175.328 -0.000 0.000 1.094 137 H CA -0.817 55.184 56.048 -0.077 0.000 1.253 137 H CB 0.783 30.503 29.762 -0.069 0.000 1.439 137 H HN -0.098 nan 8.280 nan 0.000 0.479 138 Q N 4.952 124.450 119.800 -0.502 0.000 2.296 138 Q HA 0.187 4.522 4.340 -0.007 0.000 0.257 138 Q C -0.107 175.615 176.000 -0.463 0.000 0.942 138 Q CA -0.456 55.205 55.803 -0.236 0.000 0.939 138 Q CB 1.596 30.289 28.738 -0.076 0.000 1.198 138 Q HN 0.700 nan 8.270 nan 0.000 0.429 139 L N 4.327 125.404 121.223 -0.243 0.000 2.467 139 L HA 0.004 4.340 4.340 -0.007 0.000 0.270 139 L C -1.114 175.624 176.870 -0.220 0.000 1.205 139 L CA -1.241 53.397 54.840 -0.336 0.000 0.828 139 L CB -0.001 41.618 42.059 -0.733 0.000 1.101 139 L HN 0.390 nan 8.230 nan 0.000 0.479 140 P HA -0.087 nan 4.420 nan 0.000 0.216 140 P C -0.438 176.826 177.300 -0.058 0.000 1.150 140 P CA 0.961 64.017 63.100 -0.073 0.000 0.837 140 P CB 0.282 31.948 31.700 -0.056 0.000 0.786 141 V N -1.696 118.120 119.914 -0.164 0.000 2.733 141 V HA 0.295 4.411 4.120 -0.007 0.000 0.306 141 V C -1.021 174.882 176.094 -0.317 0.000 1.084 141 V CA -0.882 61.345 62.300 -0.121 0.000 0.905 141 V CB 1.905 33.672 31.823 -0.093 0.000 1.010 141 V HN -0.135 nan 8.190 nan 0.000 0.424 142 Y N 2.884 123.018 120.300 -0.276 0.000 2.457 142 Y HA 0.710 5.256 4.550 -0.007 0.000 0.333 142 Y C 0.201 175.853 175.900 -0.412 0.000 1.119 142 Y CA -0.393 57.433 58.100 -0.456 0.000 1.143 142 Y CB 1.840 39.766 38.460 -0.891 0.000 1.230 142 Y HN 0.890 nan 8.280 nan 0.000 0.469 143 D N -1.008 119.269 120.400 -0.206 0.000 2.744 143 D HA 0.236 4.872 4.640 -0.007 0.000 0.304 143 D C -0.041 176.132 176.300 -0.211 0.000 1.179 143 D CA -0.706 53.184 54.000 -0.183 0.000 1.024 143 D CB 0.650 41.368 40.800 -0.135 0.000 1.453 143 D HN 0.347 nan 8.370 nan 0.000 0.529 144 E N -0.710 119.371 120.200 -0.199 0.000 2.333 144 E HA -0.067 4.279 4.350 -0.007 0.000 0.198 144 E C 1.656 178.104 176.600 -0.254 0.000 1.007 144 E CA 1.354 57.607 56.400 -0.245 0.000 0.845 144 E CB -0.208 29.352 29.700 -0.233 0.000 0.766 144 E HN 0.479 nan 8.360 nan 0.000 0.507 145 S N -0.851 114.748 115.700 -0.169 0.000 2.481 145 S HA -0.044 4.421 4.470 -0.007 0.000 0.231 145 S C 0.901 175.461 174.600 -0.067 0.000 0.996 145 S CA -0.091 58.059 58.200 -0.082 0.000 0.942 145 S CB -0.354 62.818 63.200 -0.046 0.000 0.768 145 S HN 0.149 nan 8.310 nan 0.000 0.520 146 C N 1.357 120.556 119.300 -0.169 0.000 2.401 146 C HA 0.687 5.142 4.460 -0.007 0.000 0.365 146 C C -0.320 174.536 174.990 -0.224 0.000 1.250 146 C CA -1.109 57.871 59.018 -0.062 0.000 2.131 146 C CB -0.882 26.898 27.740 0.068 0.000 2.445 146 C HN 0.674 nan 8.230 nan 0.000 0.550 147 W N 0.757 122.100 121.300 0.072 0.000 2.936 147 W HA 0.476 5.132 4.660 -0.007 0.000 0.338 147 W C 0.119 176.693 176.519 0.091 0.000 1.121 147 W CA -0.283 57.111 57.345 0.081 0.000 1.209 147 W CB 1.292 30.802 29.460 0.083 0.000 1.420 147 W HN 0.573 nan 8.180 nan 0.000 0.516 148 S N 1.302 117.225 115.700 0.372 0.000 2.584 148 S HA -0.023 4.443 4.470 -0.007 0.000 0.270 148 S C -0.453 174.315 174.600 0.281 0.000 1.346 148 S CA -0.135 58.224 58.200 0.264 0.000 1.018 148 S CB 0.371 63.715 63.200 0.239 0.000 0.899 148 S HN 0.362 nan 8.310 nan 0.000 0.542 149 D N 2.142 122.699 120.400 0.262 0.000 2.441 149 D HA 0.158 4.793 4.640 -0.007 0.000 0.221 149 D C 0.887 177.353 176.300 0.277 0.000 1.156 149 D CA -0.344 53.809 54.000 0.254 0.000 0.896 149 D CB 0.337 41.279 40.800 0.236 0.000 1.028 149 D HN 0.272 nan 8.370 nan 0.000 0.509 150 M N 1.982 121.712 119.600 0.218 0.000 2.229 150 M HA -0.098 4.378 4.480 -0.007 0.000 0.264 150 M C 1.708 178.100 176.300 0.152 0.000 1.063 150 M CA 0.955 56.371 55.300 0.193 0.000 1.114 150 M CB -0.569 32.125 32.600 0.157 0.000 1.387 150 M HN 0.553 nan 8.290 nan 0.000 0.420 151 E N -0.098 120.190 120.200 0.147 0.000 2.072 151 E HA -0.211 4.135 4.350 -0.007 0.000 0.191 151 E C 1.948 178.634 176.600 0.143 0.000 0.985 151 E CA 1.012 57.481 56.400 0.115 0.000 0.801 151 E CB -0.106 29.657 29.700 0.107 0.000 0.750 151 E HN 0.345 nan 8.360 nan 0.000 0.452 152 F N 1.321 121.301 119.950 0.051 0.000 2.102 152 F HA -0.246 4.277 4.527 -0.007 0.000 0.298 152 F C 2.295 178.126 175.800 0.051 0.000 1.105 152 F CA 1.376 59.405 58.000 0.049 0.000 1.239 152 F CB -0.809 38.232 39.000 0.069 0.000 0.991 152 F HN 0.146 nan 8.300 nan 0.000 0.474 153 C N 1.249 120.517 119.300 -0.055 0.000 2.393 153 C HA -0.205 4.251 4.460 -0.007 0.000 0.276 153 C C 2.874 177.744 174.990 -0.200 0.000 1.215 153 C CA 1.516 60.487 59.018 -0.077 0.000 1.743 153 C CB -1.302 26.575 27.740 0.228 0.000 2.044 153 C HN 0.457 nan 8.230 nan 0.000 0.464 154 R N 0.738 121.145 120.500 -0.156 0.000 2.092 154 R HA -0.060 4.276 4.340 -0.007 0.000 0.231 154 R C 2.362 178.440 176.300 -0.369 0.000 1.119 154 R CA 1.446 57.344 56.100 -0.336 0.000 0.970 154 R CB -0.488 29.718 30.300 -0.158 0.000 0.864 154 R HN 0.575 nan 8.270 nan 0.000 0.440 155 A N 1.623 124.306 122.820 -0.228 0.000 1.845 155 A HA -0.212 4.103 4.320 -0.007 0.000 0.215 155 A C 2.098 179.528 177.584 -0.256 0.000 1.195 155 A CA 1.591 53.517 52.037 -0.186 0.000 0.616 155 A CB -0.319 18.644 19.000 -0.062 0.000 0.832 155 A HN 0.088 nan 8.150 nan 0.000 0.443 156 K N -0.262 119.937 120.400 -0.335 0.000 2.155 156 K HA -0.071 4.245 4.320 -0.007 0.000 0.203 156 K C 0.192 176.593 176.600 -0.333 0.000 1.052 156 K CA 0.928 57.014 56.287 -0.336 0.000 0.948 156 K CB -0.111 32.052 32.500 -0.562 0.000 0.728 156 K HN 0.370 nan 8.250 nan 0.000 0.448 157 K N 1.369 121.478 120.400 -0.484 0.000 3.078 157 K HA -0.198 4.117 4.320 -0.007 0.000 0.261 157 K C 0.221 176.751 176.600 -0.117 0.000 0.947 157 K CA 0.961 56.878 56.287 -0.617 0.000 0.702 157 K CB -2.080 29.972 32.500 -0.747 0.000 1.318 157 K HN 0.432 nan 8.250 nan 0.000 0.473 158 M N -1.135 118.448 119.600 -0.029 0.000 2.198 158 M HA 0.057 4.532 4.480 -0.007 0.000 0.292 158 M C 0.294 176.694 176.300 0.166 0.000 1.150 158 M CA 0.854 56.201 55.300 0.078 0.000 1.168 158 M CB -0.787 31.880 32.600 0.111 0.000 1.388 158 M HN 0.059 nan 8.290 nan 0.000 0.447 159 T N 1.875 116.488 114.554 0.098 0.000 2.933 159 T HA 0.341 4.687 4.350 -0.007 0.000 0.306 159 T C 1.171 175.828 174.700 -0.072 0.000 1.045 159 T CA 1.274 63.388 62.100 0.023 0.000 1.143 159 T CB 0.083 68.940 68.868 -0.020 0.000 1.003 159 T HN 1.349 nan 8.240 nan 0.000 0.540 160 A N 2.337 125.006 122.820 -0.251 0.000 2.979 160 A HA -0.149 4.167 4.320 -0.007 0.000 0.260 160 A C 1.574 178.536 177.584 -1.037 0.000 1.282 160 A CA 1.515 53.215 52.037 -0.561 0.000 0.971 160 A CB -2.623 16.141 19.000 -0.393 0.000 1.124 160 A HN 1.095 nan 8.150 nan 0.000 0.826 161 W N 0.028 120.972 121.300 -0.593 0.000 2.325 161 W HA -0.298 4.358 4.660 -0.006 0.000 0.299 161 W C 1.915 178.228 176.519 -0.342 0.000 1.215 161 W CA 2.196 59.330 57.345 -0.352 0.000 1.244 161 W CB -1.367 28.002 29.460 -0.152 0.000 1.140 161 W HN 0.829 nan 8.180 nan 0.000 0.523 162 M N 0.390 119.084 119.600 -1.511 0.000 2.296 162 M HA -0.138 4.338 4.480 -0.007 0.000 0.265 162 M C 1.598 177.448 176.300 -0.751 0.000 1.064 162 M CA 1.435 55.869 55.300 -1.443 0.000 1.109 162 M CB -2.266 29.263 32.600 -1.785 0.000 1.396 162 M HN -0.020 nan 8.290 nan 0.000 0.430 163 Y N 0.677 120.673 120.300 -0.508 0.000 2.263 163 Y HA -0.003 4.542 4.550 -0.007 0.000 0.292 163 Y C 2.162 178.034 175.900 -0.048 0.000 1.130 163 Y CA 0.849 58.781 58.100 -0.280 0.000 1.179 163 Y CB -1.307 36.964 38.460 -0.315 0.000 0.998 163 Y HN 0.079 nan 8.280 nan 0.000 0.532 164 F N -0.766 119.266 119.950 0.137 0.000 2.102 164 F HA -0.169 4.354 4.527 -0.007 0.000 0.298 164 F C 2.431 178.337 175.800 0.176 0.000 1.105 164 F CA 0.470 58.566 58.000 0.161 0.000 1.239 164 F CB -1.577 37.523 39.000 0.166 0.000 0.991 164 F HN -0.168 nan 8.300 nan 0.000 0.474 165 V N 0.416 120.513 119.914 0.307 0.000 2.237 165 V HA -0.288 3.828 4.120 -0.007 0.000 0.245 165 V C 2.640 178.852 176.094 0.196 0.000 1.046 165 V CA 2.198 64.652 62.300 0.257 0.000 1.007 165 V CB -1.232 30.755 31.823 0.273 0.000 0.638 165 V HN 0.524 nan 8.190 nan 0.000 0.445 166 S N 0.083 115.854 115.700 0.118 0.000 2.365 166 S HA -0.274 4.192 4.470 -0.007 0.000 0.225 166 S C 1.981 176.701 174.600 0.201 0.000 1.039 166 S CA 1.502 59.774 58.200 0.121 0.000 1.033 166 S CB -0.452 62.790 63.200 0.070 0.000 0.887 166 S HN 0.509 nan 8.310 nan 0.000 0.447 167 K N 0.796 121.349 120.400 0.255 0.000 2.155 167 K HA 0.042 4.358 4.320 -0.007 0.000 0.203 167 K C 2.389 179.224 176.600 0.393 0.000 1.052 167 K CA 1.458 57.943 56.287 0.330 0.000 0.948 167 K CB -1.126 31.548 32.500 0.290 0.000 0.728 167 K HN 0.509 nan 8.250 nan 0.000 0.448 168 T N 2.379 117.158 114.554 0.375 0.000 2.701 168 T HA -0.024 4.322 4.350 -0.007 0.000 0.263 168 T C 2.029 176.938 174.700 0.347 0.000 1.040 168 T CA 0.895 63.269 62.100 0.456 0.000 1.147 168 T CB -0.170 68.948 68.868 0.417 0.000 0.865 168 T HN 0.088 nan 8.240 nan 0.000 0.426 169 L N 0.685 122.048 121.223 0.233 0.000 2.201 169 L HA -0.035 4.301 4.340 -0.007 0.000 0.212 169 L C 2.926 179.868 176.870 0.119 0.000 1.105 169 L CA 0.932 55.857 54.840 0.142 0.000 0.775 169 L CB -0.604 41.524 42.059 0.115 0.000 0.913 169 L HN 0.252 nan 8.230 nan 0.000 0.440 170 A N -0.252 122.659 122.820 0.152 0.000 1.898 170 A HA -0.200 4.116 4.320 -0.007 0.000 0.214 170 A C 2.271 179.887 177.584 0.053 0.000 1.183 170 A CA 1.320 53.395 52.037 0.063 0.000 0.622 170 A CB -0.363 18.683 19.000 0.078 0.000 0.824 170 A HN 0.402 nan 8.150 nan 0.000 0.444 171 E N -0.342 120.036 120.200 0.296 0.000 2.150 171 E HA -0.227 4.119 4.350 -0.007 0.000 0.193 171 E C 2.120 178.996 176.600 0.460 0.000 0.985 171 E CA 1.187 57.858 56.400 0.452 0.000 0.814 171 E CB -0.088 30.107 29.700 0.825 0.000 0.752 171 E HN 0.758 nan 8.360 nan 0.000 0.466 172 Q N -0.111 119.868 119.800 0.298 0.000 2.016 172 Q HA -0.105 4.230 4.340 -0.007 0.000 0.200 172 Q C 2.253 178.327 176.000 0.122 0.000 0.978 172 Q CA 1.280 57.154 55.803 0.119 0.000 0.833 172 Q CB -0.158 28.498 28.738 -0.137 0.000 0.895 172 Q HN 0.301 nan 8.270 nan 0.000 0.427 173 A N 1.178 124.029 122.820 0.053 0.000 1.917 173 A HA -0.226 4.090 4.320 -0.007 0.000 0.219 173 A C 2.263 179.826 177.584 -0.034 0.000 1.182 173 A CA 1.883 53.924 52.037 0.007 0.000 0.633 173 A CB -0.863 18.118 19.000 -0.032 0.000 0.819 173 A HN 0.426 nan 8.150 nan 0.000 0.448 174 A N -1.804 120.933 122.820 -0.139 0.000 1.930 174 A HA -0.095 4.221 4.320 -0.007 0.000 0.217 174 A C 2.003 179.399 177.584 -0.312 0.000 1.175 174 A CA 1.163 52.955 52.037 -0.409 0.000 0.627 174 A CB -0.827 17.734 19.000 -0.731 0.000 0.815 174 A HN 0.753 nan 8.150 nan 0.000 0.443 175 W N 0.091 121.450 121.300 0.099 0.000 2.358 175 W HA -0.124 4.533 4.660 -0.006 0.000 0.303 175 W C 2.410 178.982 176.519 0.090 0.000 1.208 175 W CA 1.524 58.989 57.345 0.201 0.000 1.274 175 W CB 0.038 29.660 29.460 0.269 0.000 1.138 175 W HN 0.309 nan 8.180 nan 0.000 0.515 176 K N -0.314 120.256 120.400 0.283 0.000 2.009 176 K HA -0.306 4.010 4.320 -0.007 0.000 0.210 176 K C 2.032 178.701 176.600 0.114 0.000 1.049 176 K CA 1.933 58.314 56.287 0.158 0.000 0.929 176 K CB -0.829 31.731 32.500 0.100 0.000 0.714 176 K HN 0.168 nan 8.250 nan 0.000 0.440 177 Y N 0.598 120.868 120.300 -0.049 0.000 2.224 177 Y HA -0.145 4.401 4.550 -0.007 0.000 0.289 177 Y C 1.948 177.787 175.900 -0.102 0.000 1.146 177 Y CA 1.429 59.470 58.100 -0.098 0.000 1.182 177 Y CB -0.314 38.044 38.460 -0.170 0.000 0.983 177 Y HN 0.220 nan 8.280 nan 0.000 0.524 178 A N 0.324 123.177 122.820 0.056 0.000 1.933 178 A HA -0.160 4.156 4.320 -0.007 0.000 0.218 178 A C 2.307 179.941 177.584 0.083 0.000 1.175 178 A CA 2.363 54.427 52.037 0.046 0.000 0.628 178 A CB -1.132 17.919 19.000 0.085 0.000 0.814 178 A HN 0.458 nan 8.150 nan 0.000 0.444 179 K N 0.166 120.638 120.400 0.120 0.000 1.991 179 K HA -0.107 4.209 4.320 -0.007 0.000 0.207 179 K C 1.819 178.416 176.600 -0.004 0.000 1.045 179 K CA 1.625 57.968 56.287 0.092 0.000 0.937 179 K CB -0.944 31.622 32.500 0.111 0.000 0.720 179 K HN 0.703 nan 8.250 nan 0.000 0.438 180 E N 0.690 120.851 120.200 -0.064 0.000 2.058 180 E HA -0.127 4.219 4.350 -0.007 0.000 0.194 180 E C 1.132 177.619 176.600 -0.189 0.000 0.997 180 E CA 1.338 57.659 56.400 -0.132 0.000 0.801 180 E CB 0.029 29.622 29.700 -0.179 0.000 0.746 180 E HN 0.533 nan 8.360 nan 0.000 0.450 181 N N 0.924 119.448 118.700 -0.293 0.000 2.238 181 N HA -0.014 4.722 4.740 -0.007 0.000 0.222 181 N C -0.364 175.067 175.510 -0.131 0.000 1.133 181 N CA -0.020 52.864 53.050 -0.277 0.000 0.854 181 N CB 0.502 38.680 38.487 -0.514 0.000 1.041 181 N HN 0.069 nan 8.380 nan 0.000 0.510 182 N N 1.054 119.714 118.700 -0.067 0.000 2.686 182 N HA -0.185 4.551 4.740 -0.007 0.000 0.261 182 N C -1.281 174.244 175.510 0.025 0.000 1.001 182 N CA 0.219 53.269 53.050 0.000 0.000 0.764 182 N CB -1.469 37.018 38.487 -0.001 0.000 0.898 182 N HN -0.003 nan 8.380 nan 0.000 0.544 183 I N 0.375 120.971 120.570 0.043 0.000 2.342 183 I HA 0.185 4.350 4.170 -0.007 0.000 0.291 183 I C 0.803 177.005 176.117 0.141 0.000 1.010 183 I CA -1.318 60.026 61.300 0.074 0.000 1.308 183 I CB 1.006 39.039 38.000 0.056 0.000 1.400 183 I HN 0.284 nan 8.210 nan 0.000 0.488 184 D N 4.723 125.203 120.400 0.134 0.000 2.356 184 D HA 0.024 4.659 4.640 -0.007 0.000 0.272 184 D C -0.911 175.532 176.300 0.238 0.000 1.337 184 D CA 0.336 54.437 54.000 0.169 0.000 0.970 184 D CB 0.006 40.868 40.800 0.103 0.000 1.092 184 D HN 0.390 nan 8.370 nan 0.000 0.516 185 F N 5.826 125.824 119.950 0.080 0.000 2.477 185 F HA 0.396 4.919 4.527 -0.007 0.000 0.335 185 F C -1.133 174.715 175.800 0.081 0.000 1.130 185 F CA -1.269 56.717 58.000 -0.023 0.000 0.948 185 F CB 0.760 39.634 39.000 -0.209 0.000 1.154 185 F HN 0.106 nan 8.300 nan 0.000 0.439 186 I N 4.455 124.845 120.570 -0.301 0.000 2.493 186 I HA 0.384 4.549 4.170 -0.007 0.000 0.298 186 I C 0.006 175.817 176.117 -0.510 0.000 0.998 186 I CA -0.388 60.800 61.300 -0.186 0.000 1.137 186 I CB 2.007 40.007 38.000 0.001 0.000 1.310 186 I HN 0.661 nan 8.210 nan 0.000 0.445 187 T N 4.410 118.859 114.554 -0.176 0.000 2.863 187 T HA 0.795 5.141 4.350 -0.007 0.000 0.285 187 T C -0.555 174.163 174.700 0.031 0.000 1.009 187 T CA -0.666 61.377 62.100 -0.096 0.000 0.989 187 T CB 1.764 70.705 68.868 0.121 0.000 1.004 187 T HN 0.328 nan 8.240 nan 0.000 0.455 188 I N 2.933 123.446 120.570 -0.096 0.000 2.436 188 I HA 0.429 4.595 4.170 -0.007 0.000 0.289 188 I C -0.670 175.377 176.117 -0.116 0.000 1.010 188 I CA -1.132 60.089 61.300 -0.130 0.000 1.098 188 I CB 1.984 39.747 38.000 -0.394 0.000 1.266 188 I HN 0.614 nan 8.210 nan 0.000 0.434 189 I N 8.104 128.654 120.570 -0.034 0.000 2.412 189 I HA 0.274 4.439 4.170 -0.007 0.000 0.279 189 I C -2.284 173.843 176.117 0.016 0.000 1.063 189 I CA -1.748 59.546 61.300 -0.010 0.000 1.193 189 I CB 0.944 38.961 38.000 0.028 0.000 1.370 189 I HN 0.236 nan 8.210 nan 0.000 0.479 190 P HA 0.177 nan 4.420 nan 0.000 0.275 190 P C 0.280 177.530 177.300 -0.083 0.000 1.228 190 P CA -0.223 62.872 63.100 -0.009 0.000 0.786 190 P CB 0.756 32.459 31.700 0.004 0.000 0.927 191 T N 0.359 114.820 114.554 -0.154 0.000 3.133 191 T HA 0.261 4.607 4.350 -0.007 0.000 0.329 191 T C 0.365 174.931 174.700 -0.224 0.000 1.248 191 T CA -0.568 61.322 62.100 -0.351 0.000 0.933 191 T CB -0.255 68.294 68.868 -0.531 0.000 1.943 191 T HN 0.171 nan 8.240 nan 0.000 0.572 192 L N 1.719 122.778 121.223 -0.274 0.000 2.418 192 L HA 0.383 4.719 4.340 -0.007 0.000 0.274 192 L C -0.591 176.282 176.870 0.006 0.000 1.135 192 L CA -0.067 54.699 54.840 -0.123 0.000 0.870 192 L CB 0.150 42.137 42.059 -0.120 0.000 1.154 192 L HN 0.490 nan 8.230 nan 0.000 0.462 193 V N 6.423 126.357 119.914 0.034 0.000 2.406 193 V HA 0.432 4.548 4.120 -0.007 0.000 0.272 193 V C -0.065 176.084 176.094 0.091 0.000 1.043 193 V CA -0.516 61.839 62.300 0.091 0.000 0.915 193 V CB 1.214 33.123 31.823 0.145 0.000 0.988 193 V HN 0.515 nan 8.190 nan 0.000 0.466 194 V N 3.833 123.709 119.914 -0.063 0.000 2.709 194 V HA 1.049 5.165 4.120 -0.007 0.000 0.308 194 V C 0.429 176.265 176.094 -0.431 0.000 1.062 194 V CA 0.206 62.332 62.300 -0.290 0.000 0.901 194 V CB 1.410 32.874 31.823 -0.599 0.000 1.003 194 V HN 1.164 nan 8.190 nan 0.000 0.425 195 G N 4.432 113.007 108.800 -0.374 0.000 2.333 195 G HA2 0.439 4.395 3.960 -0.007 0.000 0.288 195 G HA3 0.439 4.395 3.960 -0.007 0.000 0.288 195 G C -3.467 171.315 174.900 -0.196 0.000 1.286 195 G CA -0.474 44.291 45.100 -0.558 0.000 0.865 195 G HN 0.559 nan 8.290 nan 0.000 0.506 196 P HA 0.642 nan 4.420 nan 0.000 0.277 196 P C -0.987 176.300 177.300 -0.022 0.000 1.276 196 P CA -0.062 62.974 63.100 -0.107 0.000 0.788 196 P CB 0.573 32.233 31.700 -0.067 0.000 1.114 197 F N -2.671 117.303 119.950 0.041 0.000 2.770 197 F HA 0.417 4.939 4.527 -0.008 0.000 0.313 197 F C 0.638 176.584 175.800 0.243 0.000 1.154 197 F CA -0.960 57.151 58.000 0.184 0.000 0.923 197 F CB -0.067 39.069 39.000 0.226 0.000 1.301 197 F HN 0.232 nan 8.300 nan 0.000 0.449 198 I N 0.118 120.922 120.570 0.390 0.000 3.526 198 I HA 0.169 4.335 4.170 -0.007 0.000 0.294 198 I C 0.857 176.920 176.117 -0.091 0.000 1.229 198 I CA -0.048 61.323 61.300 0.119 0.000 1.408 198 I CB -0.025 38.043 38.000 0.113 0.000 1.127 198 I HN 0.672 nan 8.210 nan 0.000 0.439 199 M N 2.051 121.517 119.600 -0.224 0.000 2.198 199 M HA 0.142 4.618 4.480 -0.007 0.000 0.292 199 M C 1.093 177.411 176.300 0.028 0.000 1.150 199 M CA 0.737 55.711 55.300 -0.544 0.000 1.168 199 M CB -0.059 32.347 32.600 -0.323 0.000 1.388 199 M HN 0.179 nan 8.290 nan 0.000 0.447 200 S N -1.436 114.303 115.700 0.065 0.000 2.523 200 S HA 0.138 4.603 4.470 -0.007 0.000 0.217 200 S C 0.668 175.347 174.600 0.131 0.000 0.996 200 S CA -0.111 58.166 58.200 0.129 0.000 0.921 200 S CB -0.331 62.931 63.200 0.104 0.000 0.829 200 S HN 0.842 nan 8.310 nan 0.000 0.495 201 S N 1.317 117.069 115.700 0.086 0.000 2.713 201 S HA 0.687 5.153 4.470 -0.007 0.000 0.283 201 S C -0.277 174.274 174.600 -0.082 0.000 1.161 201 S CA -0.824 57.388 58.200 0.019 0.000 0.999 201 S CB 0.613 63.812 63.200 -0.002 0.000 1.039 201 S HN 0.233 nan 8.310 nan 0.000 0.548 202 M N 2.043 121.555 119.600 -0.146 0.000 2.194 202 M HA 0.389 4.864 4.480 -0.007 0.000 0.347 202 M C -2.647 173.385 176.300 -0.447 0.000 1.439 202 M CA -1.936 53.186 55.300 -0.297 0.000 1.131 202 M CB -0.095 32.386 32.600 -0.198 0.000 1.733 202 M HN 0.365 nan 8.290 nan 0.000 0.467 203 P HA 0.107 nan 4.420 nan 0.000 0.264 203 P C -2.297 174.646 177.300 -0.594 0.000 1.193 203 P CA -0.816 61.799 63.100 -0.809 0.000 0.763 203 P CB 0.119 30.890 31.700 -1.550 0.000 0.810 204 P HA -0.256 nan 4.420 nan 0.000 0.216 204 P C 1.460 178.583 177.300 -0.295 0.000 1.157 204 P CA 2.010 64.940 63.100 -0.283 0.000 0.880 204 P CB -0.244 31.328 31.700 -0.212 0.000 0.791 205 S N -1.392 114.079 115.700 -0.381 0.000 2.453 205 S HA -0.041 4.425 4.470 -0.007 0.000 0.231 205 S C 1.865 176.248 174.600 -0.360 0.000 1.005 205 S CA 0.754 58.770 58.200 -0.306 0.000 0.949 205 S CB -1.398 61.651 63.200 -0.251 0.000 0.774 205 S HN 0.071 nan 8.310 nan 0.000 0.510 206 L N 0.739 121.640 121.223 -0.537 0.000 2.240 206 L HA 0.092 4.428 4.340 -0.007 0.000 0.211 206 L C 2.402 179.070 176.870 -0.337 0.000 1.106 206 L CA 0.764 55.335 54.840 -0.448 0.000 0.793 206 L CB -0.697 41.037 42.059 -0.542 0.000 0.927 206 L HN 0.321 nan 8.230 nan 0.000 0.446 207 I N -0.064 120.293 120.570 -0.355 0.000 2.194 207 I HA -0.306 3.859 4.170 -0.007 0.000 0.246 207 I C 2.479 178.291 176.117 -0.509 0.000 1.093 207 I CA 1.693 62.748 61.300 -0.407 0.000 1.355 207 I CB -0.655 37.113 38.000 -0.387 0.000 1.046 207 I HN 0.277 nan 8.210 nan 0.000 0.413 208 T N 0.727 115.095 114.554 -0.310 0.000 2.698 208 T HA -0.047 4.298 4.350 -0.007 0.000 0.260 208 T C 2.130 176.842 174.700 0.020 0.000 1.044 208 T CA 1.315 63.383 62.100 -0.053 0.000 1.149 208 T CB -0.378 68.583 68.868 0.156 0.000 0.864 208 T HN 0.454 nan 8.240 nan 0.000 0.419 209 A N 1.278 124.098 122.820 -0.001 0.000 1.948 209 A HA 0.006 4.322 4.320 -0.007 0.000 0.220 209 A C 2.006 179.701 177.584 0.185 0.000 1.177 209 A CA 1.270 53.387 52.037 0.133 0.000 0.636 209 A CB -0.791 18.143 19.000 -0.108 0.000 0.815 209 A HN 0.514 nan 8.150 nan 0.000 0.449 210 L N 0.614 121.845 121.223 0.013 0.000 2.653 210 L HA 0.022 4.358 4.340 -0.007 0.000 0.231 210 L C 2.273 179.143 176.870 0.001 0.000 1.153 210 L CA 0.618 55.459 54.840 0.002 0.000 0.933 210 L CB -0.167 41.824 42.059 -0.113 0.000 1.175 210 L HN 0.556 nan 8.230 nan 0.000 0.473 211 S N -0.046 115.687 115.700 0.055 0.000 2.402 211 S HA -0.035 4.431 4.470 -0.007 0.000 0.229 211 S C -0.599 174.187 174.600 0.310 0.000 1.021 211 S CA 0.501 58.790 58.200 0.149 0.000 0.974 211 S CB -1.271 62.068 63.200 0.232 0.000 0.800 211 S HN 0.238 nan 8.310 nan 0.000 0.484 212 P HA 0.045 nan 4.420 nan 0.000 0.220 212 P C 1.284 178.687 177.300 0.172 0.000 1.148 212 P CA 0.842 64.068 63.100 0.210 0.000 0.803 212 P CB -0.139 31.602 31.700 0.069 0.000 0.782 213 I N -0.818 119.791 120.570 0.065 0.000 2.233 213 I HA -0.155 4.011 4.170 -0.007 0.000 0.243 213 I C 2.147 178.295 176.117 0.051 0.000 1.093 213 I CA 2.009 63.292 61.300 -0.028 0.000 1.380 213 I CB -1.122 36.665 38.000 -0.354 0.000 1.067 213 I HN 0.055 nan 8.210 nan 0.000 0.413 214 T N -1.771 112.786 114.554 0.005 0.000 3.113 214 T HA 0.176 4.521 4.350 -0.007 0.000 0.256 214 T C 1.578 176.279 174.700 0.002 0.000 1.131 214 T CA 0.456 62.548 62.100 -0.013 0.000 1.074 214 T CB 0.059 68.891 68.868 -0.060 0.000 0.944 214 T HN 0.542 nan 8.240 nan 0.000 0.516 215 G N 1.894 110.752 108.800 0.096 0.000 2.198 215 G HA2 -0.280 3.676 3.960 -0.007 0.000 0.260 215 G HA3 -0.280 3.676 3.960 -0.007 0.000 0.260 215 G C 0.025 174.930 174.900 0.008 0.000 1.025 215 G CA 0.058 45.231 45.100 0.122 0.000 0.769 215 G HN 0.670 nan 8.290 nan 0.000 0.507 216 N N 0.912 119.606 118.700 -0.010 0.000 2.605 216 N HA 0.226 4.962 4.740 -0.007 0.000 0.258 216 N C 1.495 176.856 175.510 -0.249 0.000 1.156 216 N CA 0.109 53.119 53.050 -0.067 0.000 1.008 216 N CB 0.129 38.592 38.487 -0.040 0.000 1.354 216 N HN 0.618 nan 8.380 nan 0.000 0.509 217 E N 1.420 121.339 120.200 -0.468 0.000 2.204 217 E HA -0.140 4.206 4.350 -0.007 0.000 0.194 217 E C 1.438 177.748 176.600 -0.484 0.000 0.989 217 E CA 0.872 56.713 56.400 -0.930 0.000 0.824 217 E CB 0.085 29.473 29.700 -0.521 0.000 0.756 217 E HN 0.645 nan 8.360 nan 0.000 0.477 218 A N 1.230 123.930 122.820 -0.199 0.000 2.076 218 A HA -0.196 4.120 4.320 -0.007 0.000 0.220 218 A C 1.579 179.047 177.584 -0.194 0.000 1.160 218 A CA 1.206 53.155 52.037 -0.146 0.000 0.653 218 A CB -0.563 18.358 19.000 -0.132 0.000 0.801 218 A HN 0.321 nan 8.150 nan 0.000 0.455 219 H N -2.809 116.215 119.070 -0.076 0.000 2.575 219 H HA 0.038 4.590 4.556 -0.007 0.000 0.267 219 H C 1.127 176.559 175.328 0.173 0.000 0.966 219 H CA 0.406 56.479 56.048 0.042 0.000 1.165 219 H CB 0.097 29.888 29.762 0.049 0.000 1.433 219 H HN 0.564 nan 8.280 nan 0.000 0.544 220 Y N 1.946 122.325 120.300 0.132 0.000 2.256 220 Y HA -0.223 4.322 4.550 -0.007 0.000 0.288 220 Y C 2.837 178.759 175.900 0.037 0.000 1.155 220 Y CA 0.975 59.117 58.100 0.070 0.000 1.203 220 Y CB -0.813 37.698 38.460 0.085 0.000 0.980 220 Y HN 0.225 nan 8.280 nan 0.000 0.530 221 S N -0.237 115.581 115.700 0.198 0.000 2.400 221 S HA -0.153 4.313 4.470 -0.007 0.000 0.232 221 S C 1.962 176.614 174.600 0.088 0.000 1.025 221 S CA 1.193 59.469 58.200 0.126 0.000 0.993 221 S CB -0.688 62.578 63.200 0.110 0.000 0.808 221 S HN 0.299 nan 8.310 nan 0.000 0.478 222 I N 2.490 123.116 120.570 0.093 0.000 2.394 222 I HA -0.038 4.128 4.170 -0.007 0.000 0.251 222 I C 2.199 178.308 176.117 -0.013 0.000 1.136 222 I CA 1.247 62.572 61.300 0.042 0.000 1.425 222 I CB -0.829 37.211 38.000 0.066 0.000 1.079 222 I HN 0.544 nan 8.210 nan 0.000 0.425 223 I N -2.822 117.769 120.570 0.036 0.000 4.018 223 I HA 0.149 4.315 4.170 -0.007 0.000 0.337 223 I C 2.356 178.451 176.117 -0.036 0.000 1.327 223 I CA 0.019 61.327 61.300 0.013 0.000 1.100 223 I CB -0.295 37.777 38.000 0.120 0.000 1.025 223 I HN -0.076 nan 8.210 nan 0.000 0.396 224 R N 2.017 122.496 120.500 -0.035 0.000 2.096 224 R HA -0.110 4.226 4.340 -0.007 0.000 0.240 224 R C 0.547 176.818 176.300 -0.048 0.000 1.139 224 R CA 1.787 57.850 56.100 -0.061 0.000 0.952 224 R CB 0.006 30.307 30.300 0.002 0.000 0.854 224 R HN 0.539 nan 8.270 nan 0.000 0.436 225 Q N -0.032 119.748 119.800 -0.034 0.000 2.700 225 Q HA 0.305 4.641 4.340 -0.007 0.000 0.249 225 Q C -0.969 174.982 176.000 -0.081 0.000 1.033 225 Q CA -0.554 55.231 55.803 -0.029 0.000 0.804 225 Q CB 2.016 30.749 28.738 -0.008 0.000 1.164 225 Q HN 0.369 nan 8.270 nan 0.000 0.500 226 G N 1.340 110.084 108.800 -0.093 0.000 2.476 226 G HA2 0.511 4.467 3.960 -0.007 0.000 0.286 226 G HA3 0.511 4.467 3.960 -0.007 0.000 0.286 226 G C -0.619 173.982 174.900 -0.499 0.000 1.177 226 G CA -0.154 44.748 45.100 -0.330 0.000 0.870 226 G HN 0.326 nan 8.290 nan 0.000 0.528 227 Q N -0.801 118.436 119.800 -0.938 0.000 2.359 227 Q HA 0.667 5.003 4.340 -0.007 0.000 0.274 227 Q C -1.397 173.940 176.000 -1.106 0.000 1.074 227 Q CA -0.351 55.002 55.803 -0.751 0.000 0.810 227 Q CB 2.696 31.073 28.738 -0.602 0.000 1.342 227 Q HN 0.503 nan 8.270 nan 0.000 0.427 228 F N -0.179 119.760 119.950 -0.018 0.000 2.599 228 F HA 0.852 5.375 4.527 -0.007 0.000 0.311 228 F C -0.812 175.025 175.800 0.061 0.000 1.076 228 F CA -1.211 56.807 58.000 0.031 0.000 0.937 228 F CB 1.889 40.959 39.000 0.116 0.000 1.282 228 F HN 0.324 nan 8.300 nan 0.000 0.460 229 V N 1.181 121.242 119.914 0.244 0.000 2.969 229 V HA 0.379 4.495 4.120 -0.007 0.000 0.304 229 V C -1.385 174.814 176.094 0.175 0.000 1.192 229 V CA -0.456 61.982 62.300 0.230 0.000 0.962 229 V CB 1.888 33.834 31.823 0.204 0.000 1.045 229 V HN 0.882 nan 8.190 nan 0.000 0.428 230 H N 4.959 124.107 119.070 0.129 0.000 2.683 230 H HA 0.198 4.749 4.556 -0.007 0.000 0.339 230 H C 0.769 176.013 175.328 -0.140 0.000 1.081 230 H CA 0.593 56.603 56.048 -0.062 0.000 1.432 230 H CB 1.872 31.555 29.762 -0.131 0.000 1.462 230 H HN 0.760 nan 8.280 nan 0.000 0.557 231 L N 4.432 125.468 121.223 -0.312 0.000 2.021 231 L HA -0.225 4.111 4.340 -0.007 0.000 0.215 231 L C 1.894 178.607 176.870 -0.262 0.000 1.074 231 L CA 2.520 57.094 54.840 -0.443 0.000 0.760 231 L CB -0.783 40.706 42.059 -0.950 0.000 0.889 231 L HN 0.759 nan 8.230 nan 0.000 0.433 232 D N -1.257 119.101 120.400 -0.069 0.000 2.117 232 D HA -0.187 4.449 4.640 -0.007 0.000 0.198 232 D C 1.775 178.230 176.300 0.258 0.000 0.982 232 D CA 1.191 55.266 54.000 0.124 0.000 0.828 232 D CB -0.079 40.811 40.800 0.150 0.000 0.967 232 D HN 0.406 nan 8.370 nan 0.000 0.464 233 D N -0.191 120.393 120.400 0.308 0.000 2.133 233 D HA -0.169 4.467 4.640 -0.007 0.000 0.195 233 D C 2.111 178.620 176.300 0.349 0.000 0.997 233 D CA 0.638 54.908 54.000 0.452 0.000 0.840 233 D CB -0.338 40.849 40.800 0.645 0.000 0.947 233 D HN 0.259 nan 8.370 nan 0.000 0.452 234 L N 0.504 121.866 121.223 0.233 0.000 2.027 234 L HA -0.133 4.203 4.340 -0.007 0.000 0.206 234 L C 2.366 179.370 176.870 0.224 0.000 1.074 234 L CA 1.553 56.497 54.840 0.174 0.000 0.745 234 L CB -0.530 41.594 42.059 0.108 0.000 0.898 234 L HN 0.043 nan 8.230 nan 0.000 0.433 235 C N 0.089 119.462 119.300 0.122 0.000 2.413 235 C HA -0.167 4.289 4.460 -0.007 0.000 0.276 235 C C 2.499 177.589 174.990 0.166 0.000 1.248 235 C CA 1.334 60.393 59.018 0.068 0.000 1.742 235 C CB -1.754 26.051 27.740 0.109 0.000 2.017 235 C HN 0.655 nan 8.230 nan 0.000 0.481 236 N N 0.983 119.827 118.700 0.240 0.000 2.137 236 N HA -0.156 4.580 4.740 -0.007 0.000 0.190 236 N C 1.781 177.504 175.510 0.354 0.000 1.017 236 N CA 1.321 54.554 53.050 0.304 0.000 0.859 236 N CB -0.175 38.523 38.487 0.351 0.000 1.002 236 N HN 0.588 nan 8.380 nan 0.000 0.428 237 A N 0.459 123.380 122.820 0.168 0.000 1.968 237 A HA -0.106 4.210 4.320 -0.007 0.000 0.217 237 A C 1.589 179.169 177.584 -0.007 0.000 1.169 237 A CA 1.141 53.031 52.037 -0.245 0.000 0.638 237 A CB -0.569 17.983 19.000 -0.747 0.000 0.812 237 A HN 0.280 nan 8.150 nan 0.000 0.446 238 H N -0.063 119.016 119.070 0.015 0.000 2.352 238 H HA -0.057 4.495 4.556 -0.007 0.000 0.299 238 H C 1.855 177.362 175.328 0.298 0.000 1.097 238 H CA 2.146 58.271 56.048 0.129 0.000 1.311 238 H CB -0.164 29.636 29.762 0.063 0.000 1.377 238 H HN 0.486 nan 8.280 nan 0.000 0.504 239 I N -1.081 119.698 120.570 0.347 0.000 2.277 239 I HA -0.249 3.917 4.170 -0.007 0.000 0.243 239 I C 1.929 178.268 176.117 0.370 0.000 1.094 239 I CA 0.860 62.372 61.300 0.353 0.000 1.393 239 I CB -0.352 37.760 38.000 0.187 0.000 1.078 239 I HN 0.196 nan 8.210 nan 0.000 0.417 240 Y N 1.794 122.215 120.300 0.203 0.000 2.096 240 Y HA -0.332 4.214 4.550 -0.007 0.000 0.276 240 Y C 2.277 178.214 175.900 0.062 0.000 1.209 240 Y CA 1.981 60.169 58.100 0.147 0.000 1.137 240 Y CB -0.300 38.272 38.460 0.186 0.000 0.956 240 Y HN 0.052 nan 8.280 nan 0.000 0.506 241 L N -1.617 119.698 121.223 0.153 0.000 2.313 241 L HA -0.107 4.228 4.340 -0.007 0.000 0.214 241 L C 2.108 178.984 176.870 0.011 0.000 1.119 241 L CA 0.617 55.436 54.840 -0.036 0.000 0.809 241 L CB -0.483 41.467 42.059 -0.181 0.000 0.933 241 L HN 0.294 nan 8.230 nan 0.000 0.449 242 F N 0.972 120.931 119.950 0.015 0.000 2.163 242 F HA -0.113 4.410 4.527 -0.007 0.000 0.297 242 F C 2.269 178.068 175.800 -0.001 0.000 1.094 242 F CA 1.474 59.472 58.000 -0.002 0.000 1.290 242 F CB -0.010 39.048 39.000 0.097 0.000 1.017 242 F HN 0.012 nan 8.300 nan 0.000 0.483 243 E N -0.163 119.957 120.200 -0.134 0.000 2.051 243 E HA -0.156 4.190 4.350 -0.007 0.000 0.189 243 E C 0.509 176.941 176.600 -0.280 0.000 0.979 243 E CA 0.366 56.623 56.400 -0.238 0.000 0.803 243 E CB -0.403 29.298 29.700 0.001 0.000 0.761 243 E HN 0.160 nan 8.360 nan 0.000 0.451 244 N N 2.201 120.706 118.700 -0.325 0.000 2.423 244 N HA -0.035 4.700 4.740 -0.007 0.000 0.275 244 N C -1.726 173.665 175.510 -0.200 0.000 1.283 244 N CA -0.924 51.926 53.050 -0.334 0.000 0.932 244 N CB 0.967 39.122 38.487 -0.553 0.000 1.185 244 N HN -0.024 nan 8.380 nan 0.000 0.483 245 P HA -0.057 nan 4.420 nan 0.000 0.226 245 P C 0.623 177.897 177.300 -0.044 0.000 1.153 245 P CA 0.678 63.718 63.100 -0.099 0.000 0.777 245 P CB 0.323 31.973 31.700 -0.083 0.000 0.794 246 K N -0.490 119.892 120.400 -0.031 0.000 2.525 246 K HA 0.293 4.608 4.320 -0.007 0.000 0.192 246 K C 1.360 178.003 176.600 0.072 0.000 1.029 246 K CA 0.443 56.744 56.287 0.023 0.000 1.029 246 K CB -0.927 31.594 32.500 0.035 0.000 0.814 246 K HN 0.323 nan 8.250 nan 0.000 0.503 247 A N 2.505 125.356 122.820 0.052 0.000 2.401 247 A HA 0.461 4.776 4.320 -0.007 0.000 0.259 247 A C 0.148 177.862 177.584 0.216 0.000 1.103 247 A CA -0.312 51.807 52.037 0.136 0.000 0.789 247 A CB 0.061 19.038 19.000 -0.038 0.000 1.035 247 A HN 0.515 nan 8.150 nan 0.000 0.491 248 E N 1.648 122.069 120.200 0.368 0.000 2.343 248 E HA 0.632 4.978 4.350 -0.007 0.000 0.278 248 E C 0.176 176.910 176.600 0.222 0.000 0.910 248 E CA -0.134 56.427 56.400 0.268 0.000 0.757 248 E CB 0.777 30.562 29.700 0.141 0.000 1.218 248 E HN 2.085 nan 8.360 nan 0.000 0.435 249 G N 2.192 111.130 108.800 0.230 0.000 2.512 249 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.254 249 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.254 249 G C -0.674 174.370 174.900 0.240 0.000 1.199 249 G CA -0.102 45.032 45.100 0.058 0.000 0.941 249 G HN 0.699 nan 8.290 nan 0.000 0.569 250 R N -0.723 119.770 120.500 -0.012 0.000 2.486 250 R HA 0.642 4.978 4.340 -0.007 0.000 0.286 250 R C -1.345 174.849 176.300 -0.176 0.000 0.999 250 R CA -0.420 55.733 56.100 0.088 0.000 0.993 250 R CB 1.183 31.488 30.300 0.008 0.000 1.084 250 R HN 0.460 nan 8.270 nan 0.000 0.487 251 Y N 1.346 121.647 120.300 0.002 0.000 2.315 251 Y HA 0.323 4.869 4.550 -0.007 0.000 0.324 251 Y C 0.018 175.900 175.900 -0.031 0.000 1.062 251 Y CA -0.662 57.423 58.100 -0.024 0.000 1.159 251 Y CB 1.233 39.666 38.460 -0.044 0.000 1.145 251 Y HN 0.376 nan 8.280 nan 0.000 0.442 252 I N 3.074 123.706 120.570 0.102 0.000 2.648 252 I HA 0.008 4.174 4.170 -0.007 0.000 0.284 252 I C 0.011 176.230 176.117 0.169 0.000 1.153 252 I CA 0.250 61.630 61.300 0.133 0.000 1.426 252 I CB 0.439 38.520 38.000 0.136 0.000 1.381 252 I HN 0.623 nan 8.210 nan 0.000 0.571 253 C N 6.260 125.655 119.300 0.158 0.000 2.534 253 C HA 0.635 5.090 4.460 -0.007 0.000 0.309 253 C C -0.239 174.889 174.990 0.230 0.000 1.072 253 C CA -0.086 59.060 59.018 0.213 0.000 1.441 253 C CB -0.160 27.617 27.740 0.061 0.000 1.906 253 C HN 0.807 nan 8.230 nan 0.000 0.429 254 S N 2.670 118.509 115.700 0.232 0.000 2.543 254 S HA 0.587 5.052 4.470 -0.007 0.000 0.271 254 S C 0.412 174.910 174.600 -0.170 0.000 1.148 254 S CA 0.244 58.483 58.200 0.066 0.000 0.914 254 S CB 1.639 64.874 63.200 0.057 0.000 1.096 254 S HN 1.185 nan 8.310 nan 0.000 0.471 255 S N 2.529 118.081 115.700 -0.245 0.000 2.549 255 S HA 0.411 4.876 4.470 -0.007 0.000 0.225 255 S C -0.029 174.300 174.600 -0.453 0.000 1.039 255 S CA -0.010 57.835 58.200 -0.592 0.000 0.942 255 S CB -0.090 62.757 63.200 -0.587 0.000 0.881 255 S HN 0.777 nan 8.310 nan 0.000 0.503 256 H N 1.499 120.568 119.070 -0.002 0.000 2.996 256 H HA 0.616 5.168 4.556 -0.007 0.000 0.368 256 H C -1.715 173.716 175.328 0.170 0.000 1.185 256 H CA -0.723 55.386 56.048 0.101 0.000 1.160 256 H CB 1.672 31.532 29.762 0.164 0.000 1.820 256 H HN 0.350 nan 8.280 nan 0.000 0.547 257 D N 1.434 121.986 120.400 0.253 0.000 2.934 257 D HA 0.528 5.164 4.640 -0.007 0.000 0.230 257 D C -0.700 175.714 176.300 0.191 0.000 1.204 257 D CA -0.679 53.433 54.000 0.186 0.000 0.873 257 D CB 1.878 42.734 40.800 0.093 0.000 1.645 257 D HN 0.707 nan 8.370 nan 0.000 0.502 258 C N 0.578 120.002 119.300 0.207 0.000 3.302 258 C HA 0.662 5.118 4.460 -0.007 0.000 0.347 258 C C 0.192 175.239 174.990 0.096 0.000 1.218 258 C CA -1.127 57.967 59.018 0.126 0.000 1.234 258 C CB 0.096 27.893 27.740 0.094 0.000 1.551 258 C HN 0.825 nan 8.230 nan 0.000 0.501 259 I N 0.850 121.439 120.570 0.031 0.000 3.004 259 I HA 0.279 4.445 4.170 -0.007 0.000 0.287 259 I C 1.429 177.506 176.117 -0.067 0.000 1.144 259 I CA -0.401 60.891 61.300 -0.013 0.000 1.353 259 I CB 0.581 38.571 38.000 -0.017 0.000 1.417 259 I HN 0.964 nan 8.210 nan 0.000 0.602 260 I N 2.139 122.613 120.570 -0.159 0.000 2.335 260 I HA -0.259 3.907 4.170 -0.007 0.000 0.251 260 I C 2.150 178.046 176.117 -0.368 0.000 1.129 260 I CA 1.610 62.694 61.300 -0.360 0.000 1.402 260 I CB 0.005 37.604 38.000 -0.669 0.000 1.069 260 I HN 0.703 nan 8.210 nan 0.000 0.424 261 L N 0.297 121.408 121.223 -0.186 0.000 2.042 261 L HA -0.258 4.078 4.340 -0.007 0.000 0.210 261 L C 2.119 178.968 176.870 -0.036 0.000 1.076 261 L CA 1.477 56.304 54.840 -0.022 0.000 0.749 261 L CB -0.887 41.198 42.059 0.043 0.000 0.893 261 L HN 0.265 nan 8.230 nan 0.000 0.432 262 D N -0.139 120.226 120.400 -0.059 0.000 2.117 262 D HA -0.161 4.475 4.640 -0.007 0.000 0.198 262 D C 2.029 178.252 176.300 -0.128 0.000 0.982 262 D CA 0.899 54.860 54.000 -0.065 0.000 0.828 262 D CB -0.183 40.591 40.800 -0.042 0.000 0.967 262 D HN 0.109 nan 8.370 nan 0.000 0.464 263 L N 1.091 122.202 121.223 -0.186 0.000 1.994 263 L HA -0.092 4.244 4.340 -0.007 0.000 0.208 263 L C 2.139 178.846 176.870 -0.271 0.000 1.071 263 L CA 1.934 56.578 54.840 -0.327 0.000 0.745 263 L CB -0.936 40.901 42.059 -0.369 0.000 0.892 263 L HN -0.003 nan 8.230 nan 0.000 0.431 264 A N -0.556 122.161 122.820 -0.172 0.000 1.908 264 A HA -0.300 4.015 4.320 -0.007 0.000 0.218 264 A C 2.465 180.047 177.584 -0.004 0.000 1.181 264 A CA 2.172 54.189 52.037 -0.033 0.000 0.627 264 A CB -0.739 18.359 19.000 0.163 0.000 0.818 264 A HN 0.539 nan 8.150 nan 0.000 0.445 265 K N -0.745 119.645 120.400 -0.018 0.000 2.009 265 K HA -0.222 4.094 4.320 -0.007 0.000 0.210 265 K C 2.196 178.766 176.600 -0.049 0.000 1.049 265 K CA 1.974 58.250 56.287 -0.018 0.000 0.929 265 K CB -0.324 32.163 32.500 -0.022 0.000 0.714 265 K HN 0.559 nan 8.250 nan 0.000 0.440 266 M N 0.891 120.430 119.600 -0.101 0.000 2.082 266 M HA -0.220 4.255 4.480 -0.007 0.000 0.258 266 M C 1.873 178.118 176.300 -0.091 0.000 1.069 266 M CA 1.668 56.893 55.300 -0.125 0.000 1.102 266 M CB -0.102 32.373 32.600 -0.208 0.000 1.336 266 M HN 0.215 nan 8.290 nan 0.000 0.404 267 L N -0.561 120.622 121.223 -0.066 0.000 2.109 267 L HA -0.138 4.198 4.340 -0.007 0.000 0.207 267 L C 2.662 179.622 176.870 0.150 0.000 1.086 267 L CA 0.953 55.845 54.840 0.087 0.000 0.760 267 L CB -0.618 41.487 42.059 0.076 0.000 0.910 267 L HN 0.303 nan 8.230 nan 0.000 0.437 268 R N 0.118 120.668 120.500 0.083 0.000 2.081 268 R HA -0.175 4.161 4.340 -0.007 0.000 0.235 268 R C 2.171 178.488 176.300 0.029 0.000 1.131 268 R CA 1.427 57.575 56.100 0.081 0.000 0.960 268 R CB -0.263 30.070 30.300 0.055 0.000 0.856 268 R HN 0.421 nan 8.270 nan 0.000 0.436 269 E N 0.651 120.841 120.200 -0.016 0.000 2.038 269 E HA -0.198 4.148 4.350 -0.007 0.000 0.195 269 E C 1.906 178.435 176.600 -0.118 0.000 1.000 269 E CA 1.452 57.818 56.400 -0.057 0.000 0.803 269 E CB 0.109 29.770 29.700 -0.065 0.000 0.750 269 E HN 0.245 nan 8.360 nan 0.000 0.448 270 K N -0.541 119.739 120.400 -0.199 0.000 2.217 270 K HA -0.071 4.245 4.320 -0.007 0.000 0.202 270 K C 0.081 176.321 176.600 -0.601 0.000 1.051 270 K CA 0.735 56.739 56.287 -0.472 0.000 0.952 270 K CB 0.267 32.306 32.500 -0.767 0.000 0.736 270 K HN 0.161 nan 8.250 nan 0.000 0.453 271 Y N 0.151 120.457 120.300 0.010 0.000 2.470 271 Y HA 0.195 4.741 4.550 -0.007 0.000 0.352 271 Y C -2.006 173.869 175.900 -0.041 0.000 0.967 271 Y CA -2.437 55.657 58.100 -0.011 0.000 1.121 271 Y CB 0.803 39.346 38.460 0.139 0.000 1.149 271 Y HN -0.002 nan 8.280 nan 0.000 0.641 272 P HA -0.231 nan 4.420 nan 0.000 0.221 272 P C 1.125 178.411 177.300 -0.024 0.000 1.145 272 P CA 1.530 64.638 63.100 0.012 0.000 0.795 272 P CB 0.406 32.097 31.700 -0.016 0.000 0.775 273 E N -0.651 119.475 120.200 -0.122 0.000 2.331 273 E HA -0.179 4.167 4.350 -0.007 0.000 0.199 273 E C -0.117 176.300 176.600 -0.305 0.000 1.008 273 E CA 0.853 57.102 56.400 -0.252 0.000 0.843 273 E CB -0.763 28.696 29.700 -0.402 0.000 0.761 273 E HN 0.296 nan 8.360 nan 0.000 0.507 274 Y N 1.055 121.320 120.300 -0.058 0.000 2.420 274 Y HA 0.324 4.870 4.550 -0.007 0.000 0.334 274 Y C 0.189 176.169 175.900 0.133 0.000 1.094 274 Y CA -1.644 56.378 58.100 -0.130 0.000 1.126 274 Y CB 1.069 39.401 38.460 -0.213 0.000 1.217 274 Y HN -0.135 nan 8.280 nan 0.000 0.462 275 N N 3.295 122.329 118.700 0.557 0.000 2.605 275 N HA 0.289 5.024 4.740 -0.007 0.000 0.258 275 N C -1.137 174.522 175.510 0.249 0.000 1.156 275 N CA -0.043 53.194 53.050 0.312 0.000 1.008 275 N CB 0.095 38.719 38.487 0.229 0.000 1.354 275 N HN 0.390 nan 8.380 nan 0.000 0.509 276 I N 2.598 123.286 120.570 0.196 0.000 2.336 276 I HA 0.304 4.470 4.170 -0.007 0.000 0.292 276 I C -1.966 174.196 176.117 0.075 0.000 0.991 276 I CA -2.280 59.115 61.300 0.159 0.000 1.227 276 I CB 1.111 39.214 38.000 0.172 0.000 1.366 276 I HN 0.145 nan 8.210 nan 0.000 0.466 277 P HA 0.072 nan 4.420 nan 0.000 0.269 277 P C 0.661 177.843 177.300 -0.196 0.000 1.215 277 P CA -0.200 62.785 63.100 -0.190 0.000 0.780 277 P CB 0.531 31.937 31.700 -0.490 0.000 0.898 278 T N -3.071 111.370 114.554 -0.189 0.000 3.037 278 T HA 0.293 4.639 4.350 -0.007 0.000 0.251 278 T C 0.585 175.205 174.700 -0.133 0.000 1.079 278 T CA 0.354 62.397 62.100 -0.096 0.000 1.067 278 T CB -0.332 68.507 68.868 -0.048 0.000 0.948 278 T HN 0.541 nan 8.240 nan 0.000 0.496 279 E N 0.449 120.451 120.200 -0.330 0.000 2.317 279 E HA 0.679 5.024 4.350 -0.007 0.000 0.270 279 E C -1.649 174.607 176.600 -0.573 0.000 0.885 279 E CA -1.147 55.106 56.400 -0.245 0.000 0.760 279 E CB 1.373 30.996 29.700 -0.128 0.000 1.227 279 E HN 0.404 nan 8.360 nan 0.000 0.434 280 F N 1.399 121.343 119.950 -0.010 0.000 2.536 280 F HA 0.389 4.912 4.527 -0.007 0.000 0.322 280 F C 0.471 176.291 175.800 0.032 0.000 1.144 280 F CA -1.051 56.949 58.000 0.001 0.000 0.924 280 F CB 2.481 41.439 39.000 -0.070 0.000 1.181 280 F HN 0.360 nan 8.300 nan 0.000 0.438 281 K N 1.387 121.898 120.400 0.184 0.000 2.484 281 K HA 0.334 4.650 4.320 -0.007 0.000 0.280 281 K C 1.041 177.727 176.600 0.143 0.000 1.013 281 K CA 1.052 57.418 56.287 0.132 0.000 1.029 281 K CB 0.210 32.779 32.500 0.114 0.000 0.902 281 K HN 0.985 nan 8.250 nan 0.000 0.481 282 G N 0.900 109.763 108.800 0.104 0.000 2.148 282 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.254 282 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.254 282 G C -0.172 174.780 174.900 0.087 0.000 0.981 282 G CA 0.095 45.249 45.100 0.090 0.000 0.670 282 G HN 0.405 nan 8.290 nan 0.000 0.528 283 V N 1.333 121.308 119.914 0.102 0.000 2.531 283 V HA 0.677 4.793 4.120 -0.007 0.000 0.301 283 V C -0.272 175.870 176.094 0.081 0.000 1.034 283 V CA -0.191 62.161 62.300 0.087 0.000 0.865 283 V CB 1.961 33.845 31.823 0.102 0.000 0.995 283 V HN 0.547 nan 8.190 nan 0.000 0.424 284 D N 2.782 123.216 120.400 0.057 0.000 2.614 284 D HA 0.575 5.210 4.640 -0.007 0.000 0.264 284 D C 0.911 177.234 176.300 0.037 0.000 1.092 284 D CA 0.003 54.032 54.000 0.049 0.000 1.071 284 D CB 1.195 42.019 40.800 0.040 0.000 1.443 284 D HN 0.355 nan 8.370 nan 0.000 0.528 285 E N -0.329 119.890 120.200 0.032 0.000 2.265 285 E HA -0.176 4.169 4.350 -0.007 0.000 0.196 285 E C 1.234 177.846 176.600 0.021 0.000 0.996 285 E CA 1.284 57.699 56.400 0.024 0.000 0.832 285 E CB -1.005 28.708 29.700 0.021 0.000 0.756 285 E HN 0.447 nan 8.360 nan 0.000 0.491 286 N N -0.443 118.271 118.700 0.022 0.000 2.494 286 N HA 0.023 4.759 4.740 -0.007 0.000 0.182 286 N C 0.382 175.904 175.510 0.020 0.000 1.076 286 N CA 0.023 53.085 53.050 0.020 0.000 0.908 286 N CB -0.224 38.276 38.487 0.021 0.000 0.967 286 N HN 0.392 nan 8.380 nan 0.000 0.449 287 L N 2.372 123.608 121.223 0.021 0.000 2.534 287 L HA -0.001 4.335 4.340 -0.007 0.000 0.271 287 L C 0.785 177.664 176.870 0.015 0.000 1.178 287 L CA 0.043 54.894 54.840 0.019 0.000 0.907 287 L CB 0.105 42.176 42.059 0.020 0.000 1.164 287 L HN -0.018 nan 8.230 nan 0.000 0.482 288 K N 4.026 124.434 120.400 0.013 0.000 2.511 288 K HA -0.019 4.297 4.320 -0.007 0.000 0.280 288 K C 0.018 176.627 176.600 0.016 0.000 1.008 288 K CA 0.109 56.403 56.287 0.011 0.000 1.050 288 K CB 0.419 32.921 32.500 0.003 0.000 0.889 288 K HN 0.743 nan 8.250 nan 0.000 0.484 289 S N 2.861 118.574 115.700 0.023 0.000 2.576 289 S HA 0.185 4.650 4.470 -0.007 0.000 0.276 289 S C -0.561 174.066 174.600 0.045 0.000 1.339 289 S CA -0.787 57.433 58.200 0.034 0.000 1.039 289 S CB 0.739 63.965 63.200 0.043 0.000 0.902 289 S HN 0.380 nan 8.310 nan 0.000 0.516 290 V N 4.800 124.753 119.914 0.065 0.000 2.357 290 V HA 0.358 4.473 4.120 -0.007 0.000 0.284 290 V C 0.239 176.440 176.094 0.179 0.000 1.018 290 V CA -0.899 61.476 62.300 0.125 0.000 0.841 290 V CB 0.683 32.605 31.823 0.165 0.000 0.991 290 V HN 1.021 nan 8.190 nan 0.000 0.437 291 C N 6.838 126.251 119.300 0.189 0.000 2.330 291 C HA 0.678 5.134 4.460 -0.007 0.000 0.344 291 C C -0.338 174.851 174.990 0.331 0.000 1.273 291 C CA -0.563 58.575 59.018 0.201 0.000 1.879 291 C CB -0.353 27.446 27.740 0.097 0.000 2.376 291 C HN 0.654 nan 8.230 nan 0.000 0.534 292 F N 4.315 124.275 119.950 0.016 0.000 2.391 292 F HA 0.371 4.894 4.527 -0.007 0.000 0.359 292 F C 0.872 176.678 175.800 0.010 0.000 1.122 292 F CA 0.028 58.040 58.000 0.021 0.000 1.120 292 F CB 1.497 40.481 39.000 -0.027 0.000 1.142 292 F HN 0.647 nan 8.300 nan 0.000 0.483 293 S N 1.931 117.684 115.700 0.088 0.000 2.489 293 S HA 0.271 4.737 4.470 -0.007 0.000 0.277 293 S C 0.513 175.164 174.600 0.085 0.000 1.230 293 S CA -0.473 57.763 58.200 0.060 0.000 1.053 293 S CB 0.461 63.665 63.200 0.007 0.000 0.955 293 S HN 0.560 nan 8.310 nan 0.000 0.488 294 S N 4.733 120.509 115.700 0.127 0.000 2.573 294 S HA 0.171 4.637 4.470 -0.007 0.000 0.244 294 S C 1.426 176.140 174.600 0.190 0.000 0.984 294 S CA -0.518 57.801 58.200 0.199 0.000 1.001 294 S CB 0.111 63.521 63.200 0.349 0.000 0.788 294 S HN 0.810 nan 8.310 nan 0.000 0.456 295 K N 2.580 123.048 120.400 0.114 0.000 2.057 295 K HA -0.102 4.214 4.320 -0.007 0.000 0.207 295 K C 2.094 178.757 176.600 0.104 0.000 1.049 295 K CA 1.210 57.556 56.287 0.098 0.000 0.931 295 K CB -0.080 32.450 32.500 0.051 0.000 0.714 295 K HN 0.226 nan 8.250 nan 0.000 0.440 296 K N 0.539 120.982 120.400 0.070 0.000 2.103 296 K HA -0.190 4.126 4.320 -0.007 0.000 0.207 296 K C 2.155 178.905 176.600 0.250 0.000 1.048 296 K CA 1.283 57.610 56.287 0.068 0.000 0.930 296 K CB -0.116 32.313 32.500 -0.118 0.000 0.716 296 K HN 0.104 nan 8.250 nan 0.000 0.444 297 L N 1.083 122.492 121.223 0.310 0.000 2.005 297 L HA -0.140 4.196 4.340 -0.007 0.000 0.207 297 L C 2.344 179.325 176.870 0.185 0.000 1.072 297 L CA 2.510 57.526 54.840 0.293 0.000 0.744 297 L CB -1.060 41.072 42.059 0.122 0.000 0.895 297 L HN 0.411 nan 8.230 nan 0.000 0.433 298 T N -4.075 110.602 114.554 0.205 0.000 2.833 298 T HA -0.160 4.186 4.350 -0.007 0.000 0.269 298 T C 1.671 176.452 174.700 0.135 0.000 1.054 298 T CA 1.218 63.426 62.100 0.179 0.000 1.135 298 T CB -0.631 68.371 68.868 0.223 0.000 0.869 298 T HN 0.287 nan 8.240 nan 0.000 0.466 299 D N 1.547 122.032 120.400 0.142 0.000 2.117 299 D HA 0.013 4.648 4.640 -0.007 0.000 0.197 299 D C 2.113 178.498 176.300 0.142 0.000 0.987 299 D CA 0.680 54.752 54.000 0.120 0.000 0.829 299 D CB -0.462 40.401 40.800 0.104 0.000 0.961 299 D HN 0.350 nan 8.370 nan 0.000 0.460 300 L N -0.538 120.803 121.223 0.198 0.000 2.189 300 L HA -0.156 4.179 4.340 -0.007 0.000 0.214 300 L C 1.800 178.823 176.870 0.254 0.000 1.097 300 L CA 1.493 56.482 54.840 0.249 0.000 0.764 300 L CB -0.232 42.046 42.059 0.365 0.000 0.900 300 L HN 0.301 nan 8.230 nan 0.000 0.436 301 G N -1.768 107.130 108.800 0.163 0.000 2.260 301 G HA2 -0.261 3.695 3.960 -0.007 0.000 0.179 301 G HA3 -0.261 3.695 3.960 -0.007 0.000 0.179 301 G C 0.125 174.980 174.900 -0.075 0.000 1.002 301 G CA -0.317 44.846 45.100 0.105 0.000 0.677 301 G HN 0.124 nan 8.290 nan 0.000 0.486 302 F N 2.504 122.169 119.950 -0.476 0.000 2.572 302 F HA 0.555 5.078 4.527 -0.007 0.000 0.370 302 F C 0.424 175.973 175.800 -0.418 0.000 1.103 302 F CA 0.344 57.873 58.000 -0.784 0.000 1.286 302 F CB 0.594 38.972 39.000 -1.036 0.000 1.105 302 F HN 0.178 nan 8.300 nan 0.000 0.583 303 E N 5.167 124.649 120.200 -1.197 0.000 2.248 303 E HA 0.288 4.633 4.350 -0.007 0.000 0.267 303 E C -1.442 174.585 176.600 -0.955 0.000 0.877 303 E CA -0.812 55.169 56.400 -0.698 0.000 0.759 303 E CB 1.668 31.146 29.700 -0.370 0.000 1.182 303 E HN 0.401 nan 8.360 nan 0.000 0.418 304 F N 2.170 121.967 119.950 -0.255 0.000 2.396 304 F HA 0.219 4.742 4.527 -0.007 0.000 0.343 304 F C 1.498 177.238 175.800 -0.100 0.000 1.104 304 F CA -0.491 57.489 58.000 -0.033 0.000 1.161 304 F CB 0.836 39.940 39.000 0.174 0.000 1.146 304 F HN 0.249 nan 8.300 nan 0.000 0.522 305 K N 2.255 122.662 120.400 0.012 0.000 2.323 305 K HA 0.077 4.392 4.320 -0.007 0.000 0.197 305 K C -0.431 175.983 176.600 -0.311 0.000 1.043 305 K CA 0.553 56.679 56.287 -0.269 0.000 0.997 305 K CB 0.003 32.150 32.500 -0.588 0.000 0.807 305 K HN 0.478 nan 8.250 nan 0.000 0.497 306 Y N 0.582 120.954 120.300 0.119 0.000 2.446 306 Y HA 0.215 4.761 4.550 -0.007 0.000 0.338 306 Y C 0.984 177.017 175.900 0.221 0.000 1.055 306 Y CA -1.031 57.133 58.100 0.106 0.000 1.101 306 Y CB 1.426 39.888 38.460 0.003 0.000 1.221 306 Y HN -0.140 nan 8.280 nan 0.000 0.460 307 S N 1.170 117.061 115.700 0.319 0.000 2.730 307 S HA 0.265 4.730 4.470 -0.007 0.000 0.284 307 S C 0.632 175.172 174.600 -0.099 0.000 1.153 307 S CA -0.691 57.607 58.200 0.163 0.000 0.995 307 S CB 1.036 64.304 63.200 0.114 0.000 1.058 307 S HN 0.733 nan 8.310 nan 0.000 0.552 308 L N 0.784 121.676 121.223 -0.552 0.000 2.093 308 L HA 0.054 4.390 4.340 -0.007 0.000 0.208 308 L C 2.240 179.077 176.870 -0.055 0.000 1.085 308 L CA 1.899 56.480 54.840 -0.431 0.000 0.755 308 L CB -1.008 40.703 42.059 -0.580 0.000 0.904 308 L HN 0.808 nan 8.230 nan 0.000 0.435 309 E N -0.118 120.053 120.200 -0.048 0.000 2.077 309 E HA -0.206 4.140 4.350 -0.007 0.000 0.193 309 E C 1.886 178.559 176.600 0.121 0.000 0.989 309 E CA 1.431 57.851 56.400 0.032 0.000 0.800 309 E CB -0.421 29.280 29.700 0.002 0.000 0.746 309 E HN 0.487 nan 8.360 nan 0.000 0.452 310 D N 0.028 120.516 120.400 0.147 0.000 2.104 310 D HA -0.168 4.468 4.640 -0.007 0.000 0.194 310 D C 1.928 178.344 176.300 0.194 0.000 0.994 310 D CA 1.104 55.240 54.000 0.228 0.000 0.830 310 D CB -0.275 40.756 40.800 0.386 0.000 0.959 310 D HN 0.192 nan 8.370 nan 0.000 0.452 311 M N -0.487 119.202 119.600 0.149 0.000 2.110 311 M HA -0.212 4.264 4.480 -0.007 0.000 0.257 311 M C 2.205 178.379 176.300 -0.209 0.000 1.071 311 M CA 1.584 56.794 55.300 -0.150 0.000 1.096 311 M CB -0.472 32.033 32.600 -0.158 0.000 1.300 311 M HN -0.019 nan 8.290 nan 0.000 0.411 312 F N -0.260 119.637 119.950 -0.089 0.000 2.206 312 F HA -0.164 4.359 4.527 -0.007 0.000 0.298 312 F C 2.973 178.806 175.800 0.056 0.000 1.090 312 F CA 1.795 59.769 58.000 -0.044 0.000 1.323 312 F CB -1.068 37.901 39.000 -0.051 0.000 1.028 312 F HN 0.244 nan 8.300 nan 0.000 0.492 313 T N -0.728 113.974 114.554 0.246 0.000 2.746 313 T HA -0.109 4.236 4.350 -0.007 0.000 0.267 313 T C 2.406 177.185 174.700 0.133 0.000 1.039 313 T CA 1.686 63.929 62.100 0.238 0.000 1.142 313 T CB -0.919 68.056 68.868 0.178 0.000 0.866 313 T HN 0.309 nan 8.240 nan 0.000 0.444 314 G N 0.623 109.463 108.800 0.066 0.000 2.446 314 G HA2 -0.044 3.911 3.960 -0.007 0.000 0.217 314 G HA3 -0.044 3.911 3.960 -0.007 0.000 0.217 314 G C 1.972 176.853 174.900 -0.033 0.000 1.168 314 G CA 1.116 46.221 45.100 0.007 0.000 0.771 314 G HN 0.726 nan 8.290 nan 0.000 0.551 315 A N 0.007 122.778 122.820 -0.082 0.000 1.877 315 A HA 0.069 4.384 4.320 -0.007 0.000 0.216 315 A C 2.633 180.213 177.584 -0.007 0.000 1.186 315 A CA 1.979 53.983 52.037 -0.055 0.000 0.620 315 A CB -0.700 18.152 19.000 -0.247 0.000 0.822 315 A HN 0.278 nan 8.150 nan 0.000 0.443 316 V N 0.659 120.561 119.914 -0.020 0.000 2.307 316 V HA -0.228 3.888 4.120 -0.007 0.000 0.245 316 V C 2.175 178.268 176.094 -0.002 0.000 1.045 316 V CA 2.276 64.545 62.300 -0.053 0.000 1.024 316 V CB -0.877 30.839 31.823 -0.177 0.000 0.651 316 V HN 0.488 nan 8.190 nan 0.000 0.449 317 D N 0.087 120.509 120.400 0.037 0.000 2.117 317 D HA -0.131 4.504 4.640 -0.007 0.000 0.197 317 D C 2.298 178.582 176.300 -0.027 0.000 0.987 317 D CA 1.891 55.909 54.000 0.030 0.000 0.829 317 D CB -0.480 40.348 40.800 0.047 0.000 0.961 317 D HN 0.417 nan 8.370 nan 0.000 0.460 318 T N -0.026 114.480 114.554 -0.080 0.000 2.777 318 T HA -0.128 4.218 4.350 -0.007 0.000 0.266 318 T C 2.273 176.887 174.700 -0.144 0.000 1.040 318 T CA 0.878 62.842 62.100 -0.228 0.000 1.141 318 T CB -0.569 67.964 68.868 -0.558 0.000 0.868 318 T HN 0.225 nan 8.240 nan 0.000 0.444 319 C N 1.244 120.553 119.300 0.014 0.000 2.425 319 C HA 0.014 4.470 4.460 -0.007 0.000 0.277 319 C C 2.915 177.922 174.990 0.029 0.000 1.280 319 C CA 0.373 59.442 59.018 0.086 0.000 1.744 319 C CB -0.967 26.811 27.740 0.063 0.000 1.989 319 C HN 0.529 nan 8.230 nan 0.000 0.491 320 R N 1.137 121.645 120.500 0.012 0.000 2.070 320 R HA -0.094 4.241 4.340 -0.007 0.000 0.233 320 R C 2.472 178.776 176.300 0.007 0.000 1.137 320 R CA 1.664 57.776 56.100 0.020 0.000 0.945 320 R CB -0.591 29.726 30.300 0.028 0.000 0.845 320 R HN 0.518 nan 8.270 nan 0.000 0.430 321 A N 1.549 124.361 122.820 -0.015 0.000 1.917 321 A HA -0.209 4.107 4.320 -0.007 0.000 0.219 321 A C 1.676 179.246 177.584 -0.023 0.000 1.182 321 A CA 1.593 53.614 52.037 -0.026 0.000 0.633 321 A CB -0.284 18.684 19.000 -0.053 0.000 0.819 321 A HN 0.233 nan 8.150 nan 0.000 0.448 322 K N -1.294 119.090 120.400 -0.026 0.000 2.458 322 K HA 0.251 4.567 4.320 -0.007 0.000 0.194 322 K C 0.948 177.562 176.600 0.023 0.000 1.024 322 K CA 0.410 56.696 56.287 -0.001 0.000 1.108 322 K CB -0.115 32.390 32.500 0.008 0.000 0.846 322 K HN 0.665 nan 8.250 nan 0.000 0.518 323 G N 1.624 110.436 108.800 0.021 0.000 2.168 323 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.257 323 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.257 323 G C 0.629 175.546 174.900 0.028 0.000 0.997 323 G CA 0.242 45.357 45.100 0.025 0.000 0.708 323 G HN 0.310 nan 8.290 nan 0.000 0.520 324 L N -1.385 119.860 121.223 0.036 0.000 2.375 324 L HA 0.406 4.741 4.340 -0.007 0.000 0.215 324 L C 1.447 178.321 176.870 0.006 0.000 1.108 324 L CA 0.497 55.353 54.840 0.027 0.000 0.830 324 L CB 0.051 42.144 42.059 0.056 0.000 0.959 324 L HN 0.239 nan 8.230 nan 0.000 0.457 325 L N 0.630 121.861 121.223 0.012 0.000 2.362 325 L HA 0.473 4.809 4.340 -0.007 0.000 0.271 325 L C -2.276 174.626 176.870 0.052 0.000 1.002 325 L CA -1.779 53.064 54.840 0.005 0.000 0.818 325 L CB 2.771 44.811 42.059 -0.032 0.000 1.298 325 L HN -0.210 nan 8.230 nan 0.000 0.420 326 P HA 0.237 nan 4.420 nan 0.000 0.276 326 P C -2.397 174.995 177.300 0.152 0.000 1.252 326 P CA -1.337 61.832 63.100 0.115 0.000 0.802 326 P CB 0.486 32.275 31.700 0.149 0.000 1.035 327 P HA -0.052 nan 4.420 nan 0.000 0.223 327 P C 0.143 177.348 177.300 -0.158 0.000 1.151 327 P CA 1.054 64.155 63.100 0.002 0.000 0.787 327 P CB 0.172 31.862 31.700 -0.015 0.000 0.788 328 S N -2.619 113.029 115.700 -0.087 0.000 2.587 328 S HA 0.400 4.866 4.470 -0.007 0.000 0.269 328 S C -0.846 173.774 174.600 0.033 0.000 1.154 328 S CA -0.965 57.096 58.200 -0.231 0.000 0.824 328 S CB 1.173 64.273 63.200 -0.167 0.000 1.118 328 S HN 0.097 nan 8.310 nan 0.000 0.462 329 H N 0.000 119.142 119.070 0.120 0.000 2.539 329 H HA 0.000 4.552 4.556 -0.007 0.000 0.296 329 H CA 0.000 56.121 56.048 0.122 0.000 1.023 329 H CB 0.000 29.859 29.762 0.161 0.000 1.292 329 H HN 0.000 nan 8.280 nan 0.000 0.496