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 1ee9_1_A DATA FIRST_RESID 3 DATA SEQUENCE KPGRTILASK VAETFNTEII NNVEEYKKTH NGQGPLLVGF LANNDPAAKM DATA SEQUENCE YATWTQKTSE SMGFRYDLRV IEDKDFLEEA IIQANGDDSV NGIMVYFPVF DATA SEQUENCE GNAQDQYLQQ VVCKEKDVEG LNHVYYQNLY HNVRYLDKEN RLKSILPCTP DATA SEQUENCE LAIVKILEFL KIYNNLLPEG NRLYGKKCIV INRSEIVGRP LAALLANDGA DATA SEQUENCE TVYSVDVNNI QKFTRGESLK LNKHHVEDLG EYSEDLLKKC SLDSDVVITG DATA SEQUENCE VPSENYKFPT EYIKEGAVCI NFACTKNFSD DVKEKASLYV PMTGKVTIAM DATA SEQUENCE LLRNMLRLVR NVELSKE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.601 176.600 0.002 0.000 0.988 3 K CA 0.000 56.289 56.287 0.003 0.000 0.838 3 K CB 0.000 32.503 32.500 0.005 0.000 1.064 4 P HA 0.350 nan 4.420 nan 0.000 0.269 4 P C 0.661 177.966 177.300 0.009 0.000 1.209 4 P CA 0.188 63.288 63.100 0.002 0.000 0.776 4 P CB 1.213 32.916 31.700 0.004 0.000 0.876 5 G N 1.759 110.565 108.800 0.009 0.000 2.444 5 G HA2 0.266 4.236 3.960 0.017 0.000 0.268 5 G HA3 0.266 4.236 3.960 0.017 0.000 0.268 5 G C -0.139 174.789 174.900 0.045 0.000 1.203 5 G CA -0.519 44.596 45.100 0.025 0.000 0.835 5 G HN 0.453 nan 8.290 nan 0.000 0.543 6 R N -0.352 120.180 120.500 0.054 0.000 2.747 6 R HA 0.407 4.756 4.340 0.017 0.000 0.278 6 R C -0.549 175.804 176.300 0.089 0.000 1.153 6 R CA 0.075 56.212 56.100 0.061 0.000 1.206 6 R CB 0.430 30.762 30.300 0.054 0.000 1.161 6 R HN 0.444 nan 8.270 nan 0.000 0.589 7 T N 1.945 116.542 114.554 0.071 0.000 2.928 7 T HA 0.409 4.769 4.350 0.017 0.000 0.296 7 T C -1.023 173.686 174.700 0.015 0.000 1.000 7 T CA -0.537 61.594 62.100 0.052 0.000 0.989 7 T CB 1.108 70.011 68.868 0.060 0.000 1.005 7 T HN 0.305 nan 8.240 nan 0.000 0.442 8 I N 3.234 123.797 120.570 -0.012 0.000 2.378 8 I HA 0.421 4.601 4.170 0.017 0.000 0.291 8 I C -0.156 175.912 176.117 -0.080 0.000 0.992 8 I CA -0.568 60.730 61.300 -0.004 0.000 1.154 8 I CB 1.259 39.308 38.000 0.081 0.000 1.315 8 I HN 0.453 nan 8.210 nan 0.000 0.448 9 L N 4.849 126.019 121.223 -0.088 0.000 2.350 9 L HA 0.438 4.787 4.340 0.017 0.000 0.275 9 L C 1.603 178.386 176.870 -0.145 0.000 1.099 9 L CA -0.424 54.349 54.840 -0.113 0.000 0.808 9 L CB 1.236 43.234 42.059 -0.101 0.000 1.149 9 L HN 0.833 nan 8.230 nan 0.000 0.442 10 A N 2.069 124.813 122.820 -0.127 0.000 1.948 10 A HA -0.190 4.140 4.320 0.017 0.000 0.220 10 A C 2.301 179.788 177.584 -0.162 0.000 1.177 10 A CA 2.267 54.230 52.037 -0.123 0.000 0.636 10 A CB -0.526 18.435 19.000 -0.065 0.000 0.815 10 A HN 0.840 nan 8.150 nan 0.000 0.449 11 S N -0.422 115.171 115.700 -0.178 0.000 2.353 11 S HA -0.222 4.258 4.470 0.017 0.000 0.222 11 S C 1.987 176.477 174.600 -0.182 0.000 1.035 11 S CA 1.708 59.794 58.200 -0.190 0.000 1.025 11 S CB -0.329 62.748 63.200 -0.205 0.000 0.902 11 S HN 0.702 nan 8.310 nan 0.000 0.440 12 K N 0.964 121.249 120.400 -0.192 0.000 2.113 12 K HA -0.134 4.196 4.320 0.017 0.000 0.208 12 K C 1.917 178.292 176.600 -0.375 0.000 1.047 12 K CA 1.444 57.604 56.287 -0.212 0.000 0.928 12 K CB -0.246 32.156 32.500 -0.162 0.000 0.716 12 K HN 0.213 nan 8.250 nan 0.000 0.446 13 V N 0.934 120.542 119.914 -0.510 0.000 2.307 13 V HA -0.204 3.926 4.120 0.017 0.000 0.245 13 V C 2.409 178.344 176.094 -0.264 0.000 1.045 13 V CA 1.911 63.790 62.300 -0.701 0.000 1.024 13 V CB -0.742 30.763 31.823 -0.531 0.000 0.651 13 V HN 0.472 nan 8.190 nan 0.000 0.449 14 A N -0.334 122.426 122.820 -0.100 0.000 2.024 14 A HA -0.257 4.073 4.320 0.017 0.000 0.220 14 A C 2.103 179.704 177.584 0.029 0.000 1.164 14 A CA 1.921 54.004 52.037 0.076 0.000 0.643 14 A CB -0.534 18.452 19.000 -0.024 0.000 0.806 14 A HN 0.533 nan 8.150 nan 0.000 0.451 15 E N -0.273 119.873 120.200 -0.091 0.000 2.097 15 E HA -0.155 4.205 4.350 0.017 0.000 0.196 15 E C 2.088 178.624 176.600 -0.107 0.000 1.000 15 E CA 1.958 58.305 56.400 -0.089 0.000 0.804 15 E CB -0.556 29.084 29.700 -0.100 0.000 0.740 15 E HN 0.625 nan 8.360 nan 0.000 0.454 16 T N -0.209 114.215 114.554 -0.216 0.000 2.699 16 T HA -0.190 4.170 4.350 0.017 0.000 0.268 16 T C 1.438 175.900 174.700 -0.397 0.000 1.036 16 T CA 1.632 63.515 62.100 -0.361 0.000 1.147 16 T CB -0.469 68.031 68.868 -0.613 0.000 0.862 16 T HN 0.191 nan 8.240 nan 0.000 0.446 17 F N 1.642 121.570 119.950 -0.037 0.000 2.558 17 F HA 0.107 4.644 4.527 0.017 0.000 0.298 17 F C 2.264 178.050 175.800 -0.023 0.000 1.119 17 F CA -0.150 57.832 58.000 -0.030 0.000 1.451 17 F CB -0.635 38.337 39.000 -0.047 0.000 1.091 17 F HN 0.041 nan 8.300 nan 0.000 0.563 18 N N 0.633 119.392 118.700 0.098 0.000 2.011 18 N HA -0.191 4.559 4.740 0.017 0.000 0.199 18 N C 1.894 177.436 175.510 0.053 0.000 1.047 18 N CA 2.399 55.485 53.050 0.060 0.000 0.863 18 N CB -1.135 37.361 38.487 0.015 0.000 1.056 18 N HN 0.198 nan 8.380 nan 0.000 0.427 19 T N 1.404 115.973 114.554 0.025 0.000 2.665 19 T HA -0.207 4.152 4.350 0.017 0.000 0.268 19 T C 1.765 176.488 174.700 0.039 0.000 1.035 19 T CA 1.577 63.690 62.100 0.021 0.000 1.151 19 T CB -0.281 68.588 68.868 0.002 0.000 0.862 19 T HN 0.432 nan 8.240 nan 0.000 0.438 20 E N 0.808 121.043 120.200 0.057 0.000 2.017 20 E HA -0.134 4.226 4.350 0.017 0.000 0.193 20 E C 2.292 178.941 176.600 0.081 0.000 0.997 20 E CA 1.202 57.647 56.400 0.075 0.000 0.804 20 E CB -0.272 29.497 29.700 0.115 0.000 0.757 20 E HN 0.504 nan 8.360 nan 0.000 0.448 21 I N 1.400 122.034 120.570 0.107 0.000 2.118 21 I HA -0.333 3.847 4.170 0.017 0.000 0.241 21 I C 2.562 178.733 176.117 0.091 0.000 1.070 21 I CA 0.849 62.218 61.300 0.115 0.000 1.327 21 I CB -0.450 37.636 38.000 0.143 0.000 1.034 21 I HN 0.261 nan 8.210 nan 0.000 0.405 22 I N 1.054 121.671 120.570 0.077 0.000 2.068 22 I HA -0.362 3.818 4.170 0.017 0.000 0.238 22 I C 2.365 178.495 176.117 0.021 0.000 1.046 22 I CA 1.896 63.224 61.300 0.046 0.000 1.306 22 I CB -1.683 36.339 38.000 0.037 0.000 1.023 22 I HN 0.394 nan 8.210 nan 0.000 0.399 23 N N 1.215 119.931 118.700 0.027 0.000 2.091 23 N HA -0.217 4.533 4.740 0.017 0.000 0.193 23 N C 1.544 177.068 175.510 0.023 0.000 1.021 23 N CA 1.375 54.438 53.050 0.023 0.000 0.862 23 N CB -0.534 37.969 38.487 0.026 0.000 1.018 23 N HN 0.505 nan 8.380 nan 0.000 0.429 24 N N 0.802 119.518 118.700 0.027 0.000 2.120 24 N HA -0.094 4.656 4.740 0.017 0.000 0.188 24 N C 1.869 177.382 175.510 0.004 0.000 1.024 24 N CA 0.881 53.947 53.050 0.026 0.000 0.852 24 N CB -0.073 38.432 38.487 0.030 0.000 1.003 24 N HN 0.069 nan 8.380 nan 0.000 0.424 25 V N 2.203 122.084 119.914 -0.055 0.000 2.358 25 V HA -0.158 3.972 4.120 0.017 0.000 0.246 25 V C 2.204 178.283 176.094 -0.026 0.000 1.047 25 V CA 1.432 63.643 62.300 -0.149 0.000 1.035 25 V CB -0.436 31.208 31.823 -0.297 0.000 0.658 25 V HN 0.194 nan 8.190 nan 0.000 0.452 26 E N 0.260 120.456 120.200 -0.006 0.000 2.058 26 E HA -0.259 4.101 4.350 0.017 0.000 0.194 26 E C 2.192 178.817 176.600 0.041 0.000 0.997 26 E CA 1.518 57.928 56.400 0.016 0.000 0.801 26 E CB -0.331 29.375 29.700 0.011 0.000 0.746 26 E HN 0.634 nan 8.360 nan 0.000 0.450 27 E N 0.284 120.514 120.200 0.050 0.000 2.118 27 E HA -0.193 4.167 4.350 0.017 0.000 0.195 27 E C 1.978 178.631 176.600 0.089 0.000 0.992 27 E CA 0.905 57.340 56.400 0.057 0.000 0.804 27 E CB -0.466 29.268 29.700 0.057 0.000 0.741 27 E HN 0.372 nan 8.360 nan 0.000 0.458 28 Y N 1.049 121.339 120.300 -0.017 0.000 2.145 28 Y HA -0.186 4.374 4.550 0.017 0.000 0.286 28 Y C 1.852 177.782 175.900 0.051 0.000 1.145 28 Y CA 2.089 60.182 58.100 -0.012 0.000 1.148 28 Y CB -0.027 38.332 38.460 -0.168 0.000 0.981 28 Y HN -0.053 nan 8.280 nan 0.000 0.507 29 K N 0.357 120.849 120.400 0.154 0.000 2.074 29 K HA -0.221 4.109 4.320 0.017 0.000 0.209 29 K C 2.013 178.624 176.600 0.018 0.000 1.048 29 K CA 2.035 58.373 56.287 0.085 0.000 0.926 29 K CB -0.164 32.372 32.500 0.060 0.000 0.713 29 K HN 0.334 nan 8.250 nan 0.000 0.444 30 K N 0.242 120.648 120.400 0.009 0.000 1.977 30 K HA -0.174 4.155 4.320 0.017 0.000 0.218 30 K C 2.439 179.006 176.600 -0.055 0.000 1.051 30 K CA 2.271 58.548 56.287 -0.016 0.000 0.953 30 K CB -0.780 31.713 32.500 -0.011 0.000 0.727 30 K HN 0.341 nan 8.250 nan 0.000 0.445 31 T N -0.640 113.869 114.554 -0.075 0.000 2.778 31 T HA -0.180 4.180 4.350 0.017 0.000 0.269 31 T C 0.949 175.429 174.700 -0.366 0.000 1.050 31 T CA 1.445 63.430 62.100 -0.191 0.000 1.137 31 T CB -0.467 68.285 68.868 -0.192 0.000 0.860 31 T HN 0.258 nan 8.240 nan 0.000 0.468 32 H N 3.024 121.905 119.070 -0.315 0.000 2.540 32 H HA 0.344 4.910 4.556 0.017 0.000 0.264 32 H C 0.281 175.522 175.328 -0.145 0.000 1.427 32 H CA -0.782 55.090 56.048 -0.293 0.000 1.103 32 H CB -1.189 28.243 29.762 -0.549 0.000 1.572 32 H HN 0.544 nan 8.280 nan 0.000 0.511 33 N N 0.382 119.049 118.700 -0.055 0.000 2.722 33 N HA -0.301 4.449 4.740 0.017 0.000 0.274 33 N C 1.021 176.534 175.510 0.004 0.000 0.987 33 N CA 0.671 53.706 53.050 -0.026 0.000 0.817 33 N CB -1.181 37.288 38.487 -0.030 0.000 0.921 33 N HN 0.819 nan 8.380 nan 0.000 0.565 34 G N -0.372 108.434 108.800 0.011 0.000 2.328 34 G HA2 -0.393 3.577 3.960 0.017 0.000 0.256 34 G HA3 -0.393 3.577 3.960 0.017 0.000 0.256 34 G C -0.018 174.908 174.900 0.042 0.000 1.014 34 G CA 0.810 45.923 45.100 0.022 0.000 0.620 34 G HN 0.652 nan 8.290 nan 0.000 0.530 35 Q N 1.034 120.872 119.800 0.063 0.000 2.261 35 Q HA 0.515 4.865 4.340 0.017 0.000 0.252 35 Q C 0.899 176.996 176.000 0.161 0.000 0.915 35 Q CA 0.097 55.953 55.803 0.088 0.000 0.915 35 Q CB 1.419 30.209 28.738 0.087 0.000 1.204 35 Q HN 0.424 nan 8.270 nan 0.000 0.421 36 G N 2.616 111.471 108.800 0.092 0.000 2.543 36 G HA2 0.376 4.346 3.960 0.017 0.000 0.290 36 G HA3 0.376 4.346 3.960 0.017 0.000 0.290 36 G C -2.419 172.441 174.900 -0.068 0.000 1.310 36 G CA -0.986 44.117 45.100 0.004 0.000 1.025 36 G HN 0.404 nan 8.290 nan 0.000 0.502 37 P HA 0.140 nan 4.420 nan 0.000 0.275 37 P C -0.526 176.725 177.300 -0.082 0.000 1.227 37 P CA -0.235 62.620 63.100 -0.409 0.000 0.781 37 P CB 1.464 32.745 31.700 -0.698 0.000 0.906 38 L N 4.284 125.496 121.223 -0.018 0.000 2.261 38 L HA 0.273 4.623 4.340 0.017 0.000 0.289 38 L C -0.342 176.531 176.870 0.006 0.000 1.059 38 L CA -0.955 53.892 54.840 0.011 0.000 0.816 38 L CB 0.393 42.450 42.059 -0.003 0.000 1.191 38 L HN 0.258 nan 8.230 nan 0.000 0.431 39 L N 6.648 127.890 121.223 0.032 0.000 2.280 39 L HA 0.468 4.818 4.340 0.017 0.000 0.287 39 L C -0.702 175.996 176.870 -0.286 0.000 1.023 39 L CA -0.174 54.660 54.840 -0.010 0.000 0.819 39 L CB 1.634 43.788 42.059 0.159 0.000 1.212 39 L HN 0.244 nan 8.230 nan 0.000 0.420 40 V N 4.301 124.026 119.914 -0.316 0.000 2.481 40 V HA 0.788 4.918 4.120 0.017 0.000 0.286 40 V C 0.647 176.427 176.094 -0.524 0.000 1.042 40 V CA -0.281 61.695 62.300 -0.540 0.000 0.928 40 V CB 1.368 32.902 31.823 -0.481 0.000 0.986 40 V HN 0.919 nan 8.190 nan 0.000 0.462 41 G N 3.065 111.490 108.800 -0.626 0.000 2.557 41 G HA2 0.647 4.617 3.960 0.017 0.000 0.310 41 G HA3 0.647 4.617 3.960 0.017 0.000 0.310 41 G C -1.219 173.591 174.900 -0.150 0.000 1.328 41 G CA -0.378 44.640 45.100 -0.136 0.000 0.945 41 G HN 0.454 nan 8.290 nan 0.000 0.494 42 F N 2.964 122.996 119.950 0.136 0.000 2.371 42 F HA 0.361 4.898 4.527 0.016 0.000 0.363 42 F C 0.274 176.210 175.800 0.227 0.000 1.122 42 F CA -0.911 57.150 58.000 0.101 0.000 1.129 42 F CB 1.777 40.776 39.000 -0.001 0.000 1.173 42 F HN 0.078 nan 8.300 nan 0.000 0.489 43 L N 4.529 125.923 121.223 0.286 0.000 2.287 43 L HA 0.643 4.993 4.340 0.017 0.000 0.287 43 L C -0.181 176.739 176.870 0.083 0.000 1.022 43 L CA -0.105 54.813 54.840 0.129 0.000 0.814 43 L CB 1.163 43.167 42.059 -0.092 0.000 1.217 43 L HN 0.738 nan 8.230 nan 0.000 0.420 44 A N 4.025 126.872 122.820 0.046 0.000 2.568 44 A HA 0.298 4.628 4.320 0.017 0.000 0.287 44 A C -0.274 177.283 177.584 -0.045 0.000 0.967 44 A CA -0.434 51.598 52.037 -0.009 0.000 1.004 44 A CB -0.271 18.705 19.000 -0.041 0.000 1.233 44 A HN 0.814 nan 8.150 nan 0.000 0.513 45 N N -1.107 117.578 118.700 -0.025 0.000 2.262 45 N HA 0.390 5.140 4.740 0.017 0.000 0.295 45 N C -0.951 174.541 175.510 -0.031 0.000 1.161 45 N CA -0.768 52.266 53.050 -0.026 0.000 0.767 45 N CB 0.852 39.341 38.487 0.004 0.000 1.499 45 N HN -0.083 nan 8.380 nan 0.000 0.476 46 N N 0.402 119.086 118.700 -0.027 0.000 3.322 46 N HA 0.181 4.931 4.740 0.017 0.000 0.290 46 N C -1.727 173.766 175.510 -0.027 0.000 1.297 46 N CA -0.354 52.679 53.050 -0.029 0.000 1.167 46 N CB -0.212 38.261 38.487 -0.023 0.000 1.434 46 N HN 0.714 nan 8.380 nan 0.000 0.526 47 D N 0.878 121.257 120.400 -0.035 0.000 2.696 47 D HA 0.428 5.078 4.640 0.017 0.000 0.251 47 D C -1.937 174.329 176.300 -0.057 0.000 1.188 47 D CA -2.073 51.906 54.000 -0.035 0.000 0.876 47 D CB 2.046 42.832 40.800 -0.022 0.000 1.334 47 D HN 0.070 nan 8.370 nan 0.000 0.540 48 P HA -0.126 nan 4.420 nan 0.000 0.216 48 P C 0.980 178.217 177.300 -0.106 0.000 1.153 48 P CA 1.732 64.788 63.100 -0.074 0.000 0.858 48 P CB 0.236 31.902 31.700 -0.056 0.000 0.789 49 A N -0.123 122.641 122.820 -0.093 0.000 1.877 49 A HA -0.113 4.217 4.320 0.017 0.000 0.216 49 A C 2.338 179.847 177.584 -0.125 0.000 1.186 49 A CA 2.143 54.109 52.037 -0.120 0.000 0.620 49 A CB -1.628 17.323 19.000 -0.082 0.000 0.822 49 A HN 0.187 nan 8.150 nan 0.000 0.443 50 A N -0.050 122.721 122.820 -0.081 0.000 1.908 50 A HA -0.196 4.134 4.320 0.017 0.000 0.218 50 A C 2.080 179.580 177.584 -0.141 0.000 1.181 50 A CA 2.526 54.531 52.037 -0.052 0.000 0.627 50 A CB -0.449 18.538 19.000 -0.022 0.000 0.818 50 A HN 0.463 nan 8.150 nan 0.000 0.445 51 K N -0.548 119.750 120.400 -0.170 0.000 2.057 51 K HA -0.079 4.251 4.320 0.017 0.000 0.207 51 K C 1.957 178.408 176.600 -0.248 0.000 1.049 51 K CA 1.790 57.951 56.287 -0.210 0.000 0.931 51 K CB -0.418 31.991 32.500 -0.152 0.000 0.714 51 K HN 0.358 nan 8.250 nan 0.000 0.440 52 M N -0.480 118.951 119.600 -0.283 0.000 2.080 52 M HA -0.185 4.305 4.480 0.017 0.000 0.260 52 M C 2.069 177.951 176.300 -0.696 0.000 1.068 52 M CA 1.697 56.711 55.300 -0.476 0.000 1.109 52 M CB -0.736 31.547 32.600 -0.528 0.000 1.342 52 M HN 0.263 nan 8.290 nan 0.000 0.405 53 Y N 0.844 120.770 120.300 -0.623 0.000 2.181 53 Y HA -0.210 4.352 4.550 0.019 0.000 0.288 53 Y C 2.335 178.154 175.900 -0.134 0.000 1.146 53 Y CA 2.091 59.965 58.100 -0.377 0.000 1.164 53 Y CB -0.476 37.915 38.460 -0.115 0.000 0.982 53 Y HN 0.251 nan 8.280 nan 0.000 0.515 54 A N -0.661 122.050 122.820 -0.181 0.000 1.908 54 A HA -0.232 4.098 4.320 0.017 0.000 0.218 54 A C 2.234 179.689 177.584 -0.215 0.000 1.181 54 A CA 2.454 54.276 52.037 -0.359 0.000 0.627 54 A CB -1.398 17.164 19.000 -0.731 0.000 0.818 54 A HN 0.517 nan 8.150 nan 0.000 0.445 55 T N -1.414 113.019 114.554 -0.201 0.000 2.746 55 T HA -0.174 4.186 4.350 0.017 0.000 0.267 55 T C 1.556 176.252 174.700 -0.006 0.000 1.039 55 T CA 1.351 63.389 62.100 -0.103 0.000 1.142 55 T CB -0.315 68.498 68.868 -0.092 0.000 0.866 55 T HN 0.662 nan 8.240 nan 0.000 0.444 56 W N 1.894 123.058 121.300 -0.227 0.000 2.354 56 W HA -0.073 4.598 4.660 0.017 0.000 0.315 56 W C 2.717 179.017 176.519 -0.366 0.000 1.206 56 W CA 0.852 58.039 57.345 -0.264 0.000 1.290 56 W CB -1.694 27.604 29.460 -0.269 0.000 1.152 56 W HN 0.251 nan 8.180 nan 0.000 0.489 57 T N 0.224 114.632 114.554 -0.243 0.000 2.720 57 T HA -0.312 4.048 4.350 0.017 0.000 0.268 57 T C 1.643 175.960 174.700 -0.638 0.000 1.037 57 T CA 2.034 63.874 62.100 -0.433 0.000 1.144 57 T CB -0.493 68.138 68.868 -0.394 0.000 0.864 57 T HN 0.143 nan 8.240 nan 0.000 0.444 58 Q N 1.260 120.663 119.800 -0.662 0.000 2.014 58 Q HA -0.169 4.181 4.340 0.017 0.000 0.207 58 Q C 2.273 178.078 176.000 -0.325 0.000 0.993 58 Q CA 1.580 56.973 55.803 -0.683 0.000 0.850 58 Q CB -0.074 28.534 28.738 -0.217 0.000 0.916 58 Q HN 0.185 nan 8.270 nan 0.000 0.417 59 K N -0.364 119.931 120.400 -0.175 0.000 2.026 59 K HA -0.097 4.233 4.320 0.017 0.000 0.208 59 K C 2.266 178.793 176.600 -0.122 0.000 1.048 59 K CA 1.836 58.064 56.287 -0.099 0.000 0.929 59 K CB -0.779 31.692 32.500 -0.047 0.000 0.713 59 K HN 0.359 nan 8.250 nan 0.000 0.439 60 T N 1.620 116.070 114.554 -0.174 0.000 2.684 60 T HA -0.139 4.221 4.350 0.017 0.000 0.267 60 T C 2.239 176.838 174.700 -0.169 0.000 1.036 60 T CA 2.034 64.028 62.100 -0.176 0.000 1.148 60 T CB -0.297 68.439 68.868 -0.220 0.000 0.863 60 T HN 0.422 nan 8.240 nan 0.000 0.436 61 S N 2.042 117.583 115.700 -0.264 0.000 2.356 61 S HA -0.138 4.342 4.470 0.017 0.000 0.223 61 S C 1.922 176.563 174.600 0.069 0.000 1.032 61 S CA 1.131 59.180 58.200 -0.252 0.000 1.005 61 S CB -0.564 62.396 63.200 -0.399 0.000 0.867 61 S HN 0.584 nan 8.310 nan 0.000 0.449 62 E N 1.259 121.476 120.200 0.028 0.000 2.085 62 E HA -0.128 4.232 4.350 0.017 0.000 0.194 62 E C 2.297 178.942 176.600 0.074 0.000 0.994 62 E CA 1.192 57.644 56.400 0.087 0.000 0.801 62 E CB -0.337 29.392 29.700 0.048 0.000 0.743 62 E HN 0.559 nan 8.360 nan 0.000 0.453 63 S N 0.225 115.943 115.700 0.029 0.000 2.359 63 S HA -0.215 4.265 4.470 0.017 0.000 0.224 63 S C 1.954 176.588 174.600 0.057 0.000 1.035 63 S CA 1.386 59.598 58.200 0.021 0.000 1.018 63 S CB -0.054 63.136 63.200 -0.017 0.000 0.876 63 S HN 0.096 nan 8.310 nan 0.000 0.448 64 M N 0.105 119.773 119.600 0.113 0.000 2.229 64 M HA 0.142 4.632 4.480 0.017 0.000 0.264 64 M C 1.446 177.832 176.300 0.143 0.000 1.063 64 M CA 1.386 56.792 55.300 0.177 0.000 1.114 64 M CB -0.083 32.723 32.600 0.342 0.000 1.387 64 M HN 0.527 nan 8.290 nan 0.000 0.420 65 G N -1.414 107.488 108.800 0.169 0.000 2.165 65 G HA2 -0.109 3.861 3.960 0.017 0.000 0.144 65 G HA3 -0.109 3.861 3.960 0.017 0.000 0.144 65 G C -0.494 174.358 174.900 -0.079 0.000 1.049 65 G CA -0.922 44.187 45.100 0.015 0.000 0.741 65 G HN 0.215 nan 8.290 nan 0.000 0.493 66 F N 0.928 120.865 119.950 -0.022 0.000 2.422 66 F HA 0.620 5.157 4.527 0.017 0.000 0.333 66 F C 1.222 177.035 175.800 0.023 0.000 1.095 66 F CA -0.830 57.156 58.000 -0.022 0.000 1.038 66 F CB 1.179 40.169 39.000 -0.017 0.000 1.156 66 F HN -0.128 nan 8.300 nan 0.000 0.483 67 R N 2.728 123.330 120.500 0.170 0.000 2.325 67 R HA 0.120 4.470 4.340 0.017 0.000 0.323 67 R C -1.304 175.085 176.300 0.147 0.000 1.177 67 R CA -0.331 55.841 56.100 0.119 0.000 1.018 67 R CB 0.015 30.348 30.300 0.054 0.000 1.070 67 R HN 0.563 nan 8.270 nan 0.000 0.495 68 Y N 2.087 122.411 120.300 0.040 0.000 2.320 68 Y HA 0.163 4.722 4.550 0.016 0.000 0.334 68 Y C -0.339 175.546 175.900 -0.025 0.000 1.055 68 Y CA -0.598 57.503 58.100 0.002 0.000 1.143 68 Y CB 1.040 39.494 38.460 -0.010 0.000 1.193 68 Y HN 0.418 nan 8.280 nan 0.000 0.477 69 D N 5.237 125.276 120.400 -0.601 0.000 2.649 69 D HA 0.223 4.873 4.640 0.017 0.000 0.249 69 D C -1.888 174.027 176.300 -0.641 0.000 1.112 69 D CA -0.527 53.219 54.000 -0.422 0.000 0.850 69 D CB 1.659 42.276 40.800 -0.305 0.000 1.399 69 D HN 0.528 nan 8.370 nan 0.000 0.503 70 L N 4.606 125.643 121.223 -0.310 0.000 2.426 70 L HA 0.424 4.774 4.340 0.017 0.000 0.255 70 L C -0.263 176.505 176.870 -0.169 0.000 1.080 70 L CA -0.390 54.329 54.840 -0.201 0.000 0.960 70 L CB 0.021 42.098 42.059 0.030 0.000 1.326 70 L HN 0.293 nan 8.230 nan 0.000 0.441 71 R N 3.023 123.356 120.500 -0.278 0.000 2.357 71 R HA 0.297 4.647 4.340 0.017 0.000 0.330 71 R C -0.605 175.694 176.300 -0.001 0.000 1.102 71 R CA -0.344 55.658 56.100 -0.163 0.000 0.974 71 R CB 0.331 30.475 30.300 -0.259 0.000 1.002 71 R HN 0.304 nan 8.270 nan 0.000 0.463 72 V N 5.708 125.632 119.914 0.016 0.000 2.498 72 V HA 0.190 4.320 4.120 0.017 0.000 0.279 72 V C 0.335 176.472 176.094 0.071 0.000 1.048 72 V CA -0.421 61.906 62.300 0.044 0.000 0.967 72 V CB 1.118 32.940 31.823 -0.002 0.000 0.988 72 V HN 0.474 nan 8.190 nan 0.000 0.473 73 I N 3.446 124.070 120.570 0.090 0.000 2.412 73 I HA 0.314 4.494 4.170 0.017 0.000 0.296 73 I C 1.052 177.188 176.117 0.032 0.000 0.987 73 I CA 0.129 61.474 61.300 0.075 0.000 1.180 73 I CB 1.656 39.714 38.000 0.097 0.000 1.340 73 I HN 0.765 nan 8.210 nan 0.000 0.455 74 E N 3.096 123.310 120.200 0.023 0.000 2.011 74 E HA -0.091 4.269 4.350 0.017 0.000 0.191 74 E C -0.432 176.181 176.600 0.022 0.000 0.979 74 E CA 0.643 57.050 56.400 0.010 0.000 0.822 74 E CB 0.226 29.924 29.700 -0.003 0.000 0.782 74 E HN 0.744 nan 8.360 nan 0.000 0.459 75 D N 0.487 120.930 120.400 0.072 0.000 2.295 75 D HA 0.079 4.729 4.640 0.017 0.000 0.248 75 D C 0.343 176.695 176.300 0.087 0.000 1.154 75 D CA -0.210 53.855 54.000 0.109 0.000 0.857 75 D CB 1.351 42.287 40.800 0.227 0.000 1.117 75 D HN 0.074 nan 8.370 nan 0.000 0.468 76 K N 1.633 121.982 120.400 -0.085 0.000 2.071 76 K HA -0.259 4.071 4.320 0.017 0.000 0.217 76 K C 1.004 177.516 176.600 -0.148 0.000 1.054 76 K CA 1.865 57.952 56.287 -0.333 0.000 0.937 76 K CB -0.174 31.812 32.500 -0.857 0.000 0.719 76 K HN 0.524 nan 8.250 nan 0.000 0.454 77 D N -0.181 120.252 120.400 0.055 0.000 2.228 77 D HA -0.154 4.496 4.640 0.017 0.000 0.203 77 D C 1.581 177.806 176.300 -0.126 0.000 0.988 77 D CA 1.175 55.229 54.000 0.090 0.000 0.864 77 D CB -0.109 40.651 40.800 -0.067 0.000 0.928 77 D HN 0.222 nan 8.370 nan 0.000 0.469 78 F N 0.715 120.694 119.950 0.048 0.000 2.789 78 F HA 0.035 4.572 4.527 0.017 0.000 0.300 78 F C 2.107 177.896 175.800 -0.019 0.000 1.132 78 F CA -0.175 57.838 58.000 0.022 0.000 1.404 78 F CB 0.028 39.036 39.000 0.014 0.000 1.114 78 F HN -0.067 nan 8.300 nan 0.000 0.584 79 L N 0.667 121.941 121.223 0.085 0.000 2.083 79 L HA -0.218 4.132 4.340 0.017 0.000 0.209 79 L C 2.193 178.976 176.870 -0.145 0.000 1.083 79 L CA 2.010 56.811 54.840 -0.065 0.000 0.752 79 L CB -0.615 41.393 42.059 -0.085 0.000 0.899 79 L HN 0.283 nan 8.230 nan 0.000 0.433 80 E N 0.090 120.280 120.200 -0.017 0.000 2.023 80 E HA -0.329 4.031 4.350 0.017 0.000 0.196 80 E C 2.038 178.615 176.600 -0.037 0.000 1.003 80 E CA 1.804 58.199 56.400 -0.008 0.000 0.809 80 E CB -0.169 29.584 29.700 0.090 0.000 0.755 80 E HN 0.576 nan 8.360 nan 0.000 0.449 81 E N -0.057 120.154 120.200 0.018 0.000 2.097 81 E HA -0.273 4.087 4.350 0.017 0.000 0.196 81 E C 1.929 178.543 176.600 0.023 0.000 1.000 81 E CA 1.269 57.701 56.400 0.053 0.000 0.804 81 E CB -0.217 29.575 29.700 0.154 0.000 0.740 81 E HN 0.343 nan 8.360 nan 0.000 0.454 82 A N 1.033 123.844 122.820 -0.014 0.000 1.908 82 A HA -0.192 4.138 4.320 0.017 0.000 0.218 82 A C 2.188 179.700 177.584 -0.120 0.000 1.181 82 A CA 1.619 53.637 52.037 -0.032 0.000 0.627 82 A CB -0.678 18.280 19.000 -0.069 0.000 0.818 82 A HN 0.384 nan 8.150 nan 0.000 0.445 83 I N -0.118 120.243 120.570 -0.350 0.000 2.226 83 I HA -0.231 3.949 4.170 0.017 0.000 0.245 83 I C 2.175 178.270 176.117 -0.038 0.000 1.100 83 I CA 0.756 61.897 61.300 -0.266 0.000 1.374 83 I CB -0.366 37.462 38.000 -0.287 0.000 1.057 83 I HN 0.252 nan 8.210 nan 0.000 0.413 84 I N 1.321 121.876 120.570 -0.026 0.000 2.099 84 I HA -0.323 3.856 4.170 0.017 0.000 0.239 84 I C 2.796 178.938 176.117 0.041 0.000 1.066 84 I CA 1.991 63.299 61.300 0.013 0.000 1.324 84 I CB -1.472 36.539 38.000 0.019 0.000 1.037 84 I HN 0.465 nan 8.210 nan 0.000 0.401 85 Q N 1.231 121.064 119.800 0.055 0.000 2.226 85 Q HA -0.100 4.250 4.340 0.017 0.000 0.204 85 Q C 2.130 178.181 176.000 0.085 0.000 0.975 85 Q CA 1.829 57.672 55.803 0.067 0.000 0.866 85 Q CB -0.517 28.264 28.738 0.072 0.000 0.915 85 Q HN 0.401 nan 8.270 nan 0.000 0.440 86 A N 1.484 124.378 122.820 0.124 0.000 1.930 86 A HA -0.179 4.151 4.320 0.017 0.000 0.217 86 A C 1.846 179.494 177.584 0.107 0.000 1.175 86 A CA 1.362 53.494 52.037 0.158 0.000 0.627 86 A CB -0.522 18.676 19.000 0.330 0.000 0.815 86 A HN 0.406 nan 8.150 nan 0.000 0.443 87 N N 0.390 119.142 118.700 0.087 0.000 2.069 87 N HA -0.127 4.623 4.740 0.017 0.000 0.191 87 N C 1.811 177.353 175.510 0.053 0.000 1.031 87 N CA 1.652 54.739 53.050 0.063 0.000 0.852 87 N CB -0.824 37.689 38.487 0.044 0.000 1.018 87 N HN 0.468 nan 8.380 nan 0.000 0.423 88 G N 0.110 108.940 108.800 0.050 0.000 2.484 88 G HA2 -0.163 3.807 3.960 0.017 0.000 0.218 88 G HA3 -0.163 3.807 3.960 0.017 0.000 0.218 88 G C 0.346 175.272 174.900 0.044 0.000 1.130 88 G CA 0.049 45.175 45.100 0.043 0.000 0.784 88 G HN 0.211 nan 8.290 nan 0.000 0.543 89 D N 0.823 121.253 120.400 0.050 0.000 2.346 89 D HA 0.104 4.754 4.640 0.017 0.000 0.267 89 D C 0.728 177.053 176.300 0.043 0.000 1.320 89 D CA -0.168 53.858 54.000 0.044 0.000 0.951 89 D CB 0.379 41.206 40.800 0.045 0.000 1.079 89 D HN 0.184 nan 8.370 nan 0.000 0.509 90 D N 1.124 121.549 120.400 0.041 0.000 2.182 90 D HA -0.155 4.495 4.640 0.017 0.000 0.201 90 D C 1.832 178.163 176.300 0.051 0.000 0.986 90 D CA 1.090 55.119 54.000 0.047 0.000 0.847 90 D CB 0.257 41.084 40.800 0.045 0.000 0.942 90 D HN 0.283 nan 8.370 nan 0.000 0.467 91 S N -0.019 115.706 115.700 0.043 0.000 2.383 91 S HA -0.076 4.404 4.470 0.017 0.000 0.229 91 S C 0.979 175.600 174.600 0.034 0.000 1.030 91 S CA 0.317 58.542 58.200 0.042 0.000 1.002 91 S CB -0.020 63.198 63.200 0.029 0.000 0.829 91 S HN 0.069 nan 8.310 nan 0.000 0.467 92 V N 3.348 123.277 119.914 0.024 0.000 2.479 92 V HA 0.090 4.220 4.120 0.017 0.000 0.281 92 V C 0.681 176.788 176.094 0.023 0.000 1.031 92 V CA 0.148 62.453 62.300 0.010 0.000 1.038 92 V CB 0.635 32.463 31.823 0.009 0.000 0.981 92 V HN 0.410 nan 8.190 nan 0.000 0.478 93 N N 2.697 121.404 118.700 0.012 0.000 2.368 93 N HA 0.288 5.038 4.740 0.017 0.000 0.178 93 N C 0.569 176.083 175.510 0.008 0.000 1.076 93 N CA 0.398 53.456 53.050 0.013 0.000 0.889 93 N CB 0.645 39.121 38.487 -0.019 0.000 1.040 93 N HN 0.766 nan 8.380 nan 0.000 0.463 94 G N 0.350 109.151 108.800 0.002 0.000 2.733 94 G HA2 0.678 4.647 3.960 0.017 0.000 0.297 94 G HA3 0.678 4.647 3.960 0.017 0.000 0.297 94 G C -1.640 173.254 174.900 -0.010 0.000 1.422 94 G CA -0.478 44.623 45.100 0.001 0.000 0.942 94 G HN -0.045 nan 8.290 nan 0.000 0.510 95 I N 1.170 121.747 120.570 0.012 0.000 2.647 95 I HA 0.626 4.806 4.170 0.017 0.000 0.295 95 I C -0.111 176.026 176.117 0.034 0.000 1.078 95 I CA -0.933 60.391 61.300 0.039 0.000 1.048 95 I CB 2.473 40.559 38.000 0.142 0.000 1.239 95 I HN 0.709 nan 8.210 nan 0.000 0.421 96 M N 4.922 124.534 119.600 0.019 0.000 2.531 96 M HA 0.819 5.309 4.480 0.017 0.000 0.286 96 M C -2.041 174.218 176.300 -0.068 0.000 1.232 96 M CA -0.731 54.537 55.300 -0.053 0.000 0.877 96 M CB 2.506 35.023 32.600 -0.138 0.000 1.726 96 M HN 0.200 nan 8.290 nan 0.000 0.463 97 V N 2.067 121.857 119.914 -0.207 0.000 2.680 97 V HA 0.463 4.593 4.120 0.017 0.000 0.309 97 V C -1.469 174.258 176.094 -0.612 0.000 1.052 97 V CA -0.530 61.565 62.300 -0.341 0.000 0.908 97 V CB 1.920 33.419 31.823 -0.539 0.000 1.001 97 V HN 0.808 nan 8.190 nan 0.000 0.431 98 Y N 3.771 123.901 120.300 -0.283 0.000 2.454 98 Y HA 0.530 5.089 4.550 0.015 0.000 0.345 98 Y C 0.026 175.762 175.900 -0.273 0.000 0.970 98 Y CA -0.158 57.837 58.100 -0.174 0.000 1.204 98 Y CB 0.509 38.960 38.460 -0.016 0.000 1.122 98 Y HN 0.481 nan 8.280 nan 0.000 0.514 99 F N 4.681 124.712 119.950 0.136 0.000 2.378 99 F HA 0.448 4.985 4.527 0.017 0.000 0.325 99 F C -1.709 174.133 175.800 0.071 0.000 1.097 99 F CA -2.265 55.790 58.000 0.091 0.000 1.079 99 F CB 0.548 39.586 39.000 0.063 0.000 1.240 99 F HN 0.324 nan 8.300 nan 0.000 0.519 100 P HA 0.153 nan 4.420 nan 0.000 0.287 100 P C 0.092 177.519 177.300 0.212 0.000 1.281 100 P CA -0.137 63.140 63.100 0.295 0.000 0.781 100 P CB 1.832 33.634 31.700 0.171 0.000 0.903 101 V N 3.072 123.156 119.914 0.283 0.000 2.283 101 V HA -0.114 4.016 4.120 0.017 0.000 0.239 101 V C 1.836 177.901 176.094 -0.048 0.000 1.035 101 V CA 1.589 63.926 62.300 0.062 0.000 1.018 101 V CB -1.068 30.803 31.823 0.080 0.000 0.658 101 V HN 0.409 nan 8.190 nan 0.000 0.459 102 F N 0.324 120.361 119.950 0.146 0.000 2.505 102 F HA 0.449 4.985 4.527 0.014 0.000 0.289 102 F C 1.705 177.551 175.800 0.077 0.000 1.101 102 F CA 0.917 58.973 58.000 0.093 0.000 1.446 102 F CB 0.135 39.184 39.000 0.081 0.000 1.123 102 F HN 0.332 nan 8.300 nan 0.000 0.564 103 G N 1.972 110.936 108.800 0.274 0.000 2.303 103 G HA2 -0.225 3.745 3.960 0.017 0.000 0.260 103 G HA3 -0.225 3.745 3.960 0.017 0.000 0.260 103 G C -0.549 174.424 174.900 0.122 0.000 1.106 103 G CA 0.345 45.543 45.100 0.163 0.000 0.900 103 G HN 0.670 nan 8.290 nan 0.000 0.495 104 N N -2.965 115.804 118.700 0.115 0.000 3.485 104 N HA 0.627 5.376 4.740 0.017 0.000 0.364 104 N C 1.515 177.044 175.510 0.031 0.000 1.437 104 N CA 0.501 53.583 53.050 0.053 0.000 0.853 104 N CB -0.373 38.137 38.487 0.039 0.000 2.213 104 N HN 1.119 nan 8.380 nan 0.000 0.471 105 A N -0.577 122.242 122.820 -0.001 0.000 1.940 105 A HA -0.184 4.146 4.320 0.017 0.000 0.219 105 A C 1.831 179.426 177.584 0.018 0.000 1.176 105 A CA 1.847 53.880 52.037 -0.008 0.000 0.631 105 A CB -1.100 17.880 19.000 -0.033 0.000 0.814 105 A HN 0.583 nan 8.150 nan 0.000 0.446 106 Q N -0.251 119.535 119.800 -0.023 0.000 2.096 106 Q HA -0.279 4.071 4.340 0.017 0.000 0.208 106 Q C 1.616 177.745 176.000 0.214 0.000 0.993 106 Q CA 2.150 57.941 55.803 -0.021 0.000 0.862 106 Q CB -0.466 28.046 28.738 -0.377 0.000 0.915 106 Q HN 0.683 nan 8.270 nan 0.000 0.416 107 D N 0.214 120.762 120.400 0.246 0.000 2.149 107 D HA -0.164 4.486 4.640 0.017 0.000 0.198 107 D C 1.912 178.267 176.300 0.091 0.000 0.990 107 D CA 1.065 55.240 54.000 0.292 0.000 0.839 107 D CB -0.194 40.679 40.800 0.122 0.000 0.948 107 D HN 0.149 nan 8.370 nan 0.000 0.460 108 Q N -0.973 118.841 119.800 0.024 0.000 2.224 108 Q HA -0.080 4.270 4.340 0.017 0.000 0.203 108 Q C 1.787 177.842 176.000 0.092 0.000 0.970 108 Q CA 0.645 56.453 55.803 0.008 0.000 0.865 108 Q CB -0.422 28.313 28.738 -0.006 0.000 0.922 108 Q HN 0.538 nan 8.270 nan 0.000 0.445 109 Y N 0.053 120.365 120.300 0.019 0.000 2.184 109 Y HA -0.081 4.478 4.550 0.016 0.000 0.290 109 Y C 1.528 177.466 175.900 0.063 0.000 1.129 109 Y CA 1.172 59.283 58.100 0.017 0.000 1.144 109 Y CB -0.180 38.266 38.460 -0.024 0.000 0.995 109 Y HN 0.027 nan 8.280 nan 0.000 0.513 110 L N 0.923 122.201 121.223 0.091 0.000 2.079 110 L HA -0.277 4.073 4.340 0.017 0.000 0.210 110 L C 2.663 179.567 176.870 0.056 0.000 1.081 110 L CA 1.964 56.835 54.840 0.052 0.000 0.752 110 L CB -0.895 41.343 42.059 0.298 0.000 0.896 110 L HN 0.431 nan 8.230 nan 0.000 0.433 111 Q N -0.650 119.246 119.800 0.161 0.000 2.364 111 Q HA -0.199 4.151 4.340 0.017 0.000 0.209 111 Q C 1.441 177.481 176.000 0.067 0.000 0.977 111 Q CA 0.952 56.863 55.803 0.180 0.000 0.885 111 Q CB -0.118 28.720 28.738 0.166 0.000 0.941 111 Q HN 0.489 nan 8.270 nan 0.000 0.464 112 Q N 0.105 119.881 119.800 -0.039 0.000 2.282 112 Q HA 0.142 4.492 4.340 0.017 0.000 0.206 112 Q C 1.621 177.531 176.000 -0.149 0.000 0.878 112 Q CA 0.255 56.014 55.803 -0.072 0.000 0.944 112 Q CB 1.096 29.781 28.738 -0.088 0.000 1.100 112 Q HN 0.295 nan 8.270 nan 0.000 0.509 113 V N -0.293 119.507 119.914 -0.189 0.000 2.992 113 V HA 0.018 4.148 4.120 0.017 0.000 0.250 113 V C 1.116 177.165 176.094 -0.074 0.000 1.090 113 V CA 0.358 62.547 62.300 -0.186 0.000 1.101 113 V CB 0.298 31.976 31.823 -0.241 0.000 0.743 113 V HN -0.031 nan 8.190 nan 0.000 0.468 114 V N 0.891 120.788 119.914 -0.028 0.000 2.599 114 V HA -0.041 4.089 4.120 0.017 0.000 0.300 114 V C 0.763 176.872 176.094 0.026 0.000 1.034 114 V CA -0.324 61.987 62.300 0.017 0.000 1.115 114 V CB 0.541 32.397 31.823 0.055 0.000 0.934 114 V HN 0.587 nan 8.190 nan 0.000 0.485 115 C N 6.809 126.130 119.300 0.035 0.000 2.601 115 C HA 0.040 4.510 4.460 0.017 0.000 0.405 115 C C 2.234 177.259 174.990 0.058 0.000 1.441 115 C CA -0.090 58.950 59.018 0.038 0.000 1.555 115 C CB -1.275 26.491 27.740 0.044 0.000 2.450 115 C HN 1.125 nan 8.230 nan 0.000 0.614 116 K N 3.735 124.164 120.400 0.050 0.000 2.077 116 K HA -0.215 4.115 4.320 0.017 0.000 0.213 116 K C 1.673 178.364 176.600 0.152 0.000 1.051 116 K CA 2.498 58.834 56.287 0.082 0.000 0.929 116 K CB -0.036 32.457 32.500 -0.012 0.000 0.715 116 K HN 0.867 nan 8.250 nan 0.000 0.451 117 E N 0.739 120.999 120.200 0.100 0.000 2.204 117 E HA -0.167 4.193 4.350 0.017 0.000 0.195 117 E C 1.489 178.136 176.600 0.078 0.000 0.990 117 E CA 1.307 57.765 56.400 0.097 0.000 0.821 117 E CB -0.069 29.673 29.700 0.070 0.000 0.750 117 E HN 0.502 nan 8.360 nan 0.000 0.477 118 K N 0.813 121.254 120.400 0.069 0.000 2.367 118 K HA 0.018 4.348 4.320 0.017 0.000 0.194 118 K C 0.230 176.854 176.600 0.039 0.000 1.027 118 K CA -0.011 56.304 56.287 0.048 0.000 1.075 118 K CB 0.279 32.810 32.500 0.051 0.000 0.845 118 K HN -0.057 nan 8.250 nan 0.000 0.529 119 D N 1.787 122.224 120.400 0.063 0.000 2.357 119 D HA -0.044 4.606 4.640 0.017 0.000 0.265 119 D C 1.157 177.428 176.300 -0.049 0.000 1.334 119 D CA -0.151 53.877 54.000 0.047 0.000 0.984 119 D CB 0.930 41.809 40.800 0.131 0.000 1.077 119 D HN -0.025 nan 8.370 nan 0.000 0.514 120 V N 1.326 121.203 119.914 -0.062 0.000 2.591 120 V HA -0.041 4.089 4.120 0.017 0.000 0.249 120 V C 1.617 177.618 176.094 -0.155 0.000 1.053 120 V CA 0.992 63.223 62.300 -0.114 0.000 1.068 120 V CB -0.583 31.189 31.823 -0.085 0.000 0.689 120 V HN 0.409 nan 8.190 nan 0.000 0.462 121 E N 1.400 121.533 120.200 -0.113 0.000 2.285 121 E HA 0.233 4.592 4.350 0.017 0.000 0.194 121 E C 1.547 178.040 176.600 -0.178 0.000 0.997 121 E CA 0.588 56.920 56.400 -0.114 0.000 0.845 121 E CB -0.110 29.568 29.700 -0.036 0.000 0.782 121 E HN 0.864 nan 8.360 nan 0.000 0.491 122 G N 1.256 109.922 108.800 -0.222 0.000 2.248 122 G HA2 -0.209 3.761 3.960 0.017 0.000 0.252 122 G HA3 -0.209 3.761 3.960 0.017 0.000 0.252 122 G C 0.436 175.171 174.900 -0.275 0.000 1.085 122 G CA -0.142 44.761 45.100 -0.329 0.000 0.845 122 G HN 0.094 nan 8.290 nan 0.000 0.494 123 L N 0.454 121.626 121.223 -0.084 0.000 2.270 123 L HA 0.231 4.581 4.340 0.017 0.000 0.210 123 L C 1.715 178.605 176.870 0.032 0.000 1.104 123 L CA 0.385 55.224 54.840 -0.002 0.000 0.804 123 L CB -0.637 41.508 42.059 0.143 0.000 0.937 123 L HN 0.545 nan 8.230 nan 0.000 0.450 124 N N -0.152 118.590 118.700 0.071 0.000 2.407 124 N HA -0.176 4.574 4.740 0.017 0.000 0.250 124 N C 1.367 176.882 175.510 0.009 0.000 1.236 124 N CA 0.418 53.501 53.050 0.055 0.000 0.879 124 N CB 0.416 38.907 38.487 0.005 0.000 1.088 124 N HN 0.302 nan 8.380 nan 0.000 0.450 125 H N 3.325 122.406 119.070 0.020 0.000 2.387 125 H HA -0.142 4.424 4.556 0.016 0.000 0.299 125 H C 1.759 177.070 175.328 -0.028 0.000 1.099 125 H CA 2.335 58.443 56.048 0.098 0.000 1.315 125 H CB 0.357 30.156 29.762 0.062 0.000 1.380 125 H HN 0.503 nan 8.280 nan 0.000 0.513 126 V N -0.778 119.002 119.914 -0.225 0.000 2.282 126 V HA -0.295 3.835 4.120 0.017 0.000 0.249 126 V C 2.070 177.916 176.094 -0.414 0.000 1.057 126 V CA 1.968 64.048 62.300 -0.366 0.000 1.032 126 V CB -1.711 29.829 31.823 -0.472 0.000 0.645 126 V HN 0.363 nan 8.190 nan 0.000 0.447 127 Y N -0.673 119.494 120.300 -0.221 0.000 2.293 127 Y HA -0.090 4.470 4.550 0.016 0.000 0.291 127 Y C 2.500 178.209 175.900 -0.319 0.000 1.137 127 Y CA 1.953 59.882 58.100 -0.285 0.000 1.202 127 Y CB -0.622 37.621 38.460 -0.361 0.000 0.990 127 Y HN 0.208 nan 8.280 nan 0.000 0.537 128 Y N -0.172 120.025 120.300 -0.171 0.000 2.220 128 Y HA -0.258 4.302 4.550 0.018 0.000 0.291 128 Y C 2.642 178.325 175.900 -0.361 0.000 1.129 128 Y CA 0.860 58.779 58.100 -0.302 0.000 1.161 128 Y CB -0.202 38.111 38.460 -0.245 0.000 0.997 128 Y HN 0.108 nan 8.280 nan 0.000 0.522 129 Q N 0.240 119.887 119.800 -0.256 0.000 2.020 129 Q HA -0.213 4.137 4.340 0.017 0.000 0.202 129 Q C 1.828 177.636 176.000 -0.319 0.000 0.982 129 Q CA 1.570 57.159 55.803 -0.357 0.000 0.838 129 Q CB -0.250 28.263 28.738 -0.375 0.000 0.899 129 Q HN 0.489 nan 8.270 nan 0.000 0.423 130 N N 0.974 119.569 118.700 -0.176 0.000 2.149 130 N HA -0.180 4.570 4.740 0.017 0.000 0.188 130 N C 1.699 177.188 175.510 -0.035 0.000 1.019 130 N CA 0.794 53.806 53.050 -0.063 0.000 0.857 130 N CB -0.366 38.104 38.487 -0.027 0.000 0.997 130 N HN 0.225 nan 8.380 nan 0.000 0.426 131 L N -0.706 120.459 121.223 -0.098 0.000 2.056 131 L HA -0.121 4.229 4.340 0.017 0.000 0.207 131 L C 1.740 178.594 176.870 -0.027 0.000 1.078 131 L CA 1.275 56.048 54.840 -0.110 0.000 0.749 131 L CB -0.266 41.657 42.059 -0.226 0.000 0.901 131 L HN 0.164 nan 8.230 nan 0.000 0.433 132 Y N -1.060 119.258 120.300 0.030 0.000 2.314 132 Y HA -0.177 4.382 4.550 0.016 0.000 0.293 132 Y C 1.599 177.664 175.900 0.276 0.000 1.129 132 Y CA 1.143 59.323 58.100 0.133 0.000 1.201 132 Y CB -0.059 38.446 38.460 0.074 0.000 0.999 132 Y HN 0.341 nan 8.280 nan 0.000 0.541 133 H N -0.789 118.407 119.070 0.210 0.000 2.505 133 H HA 0.117 4.683 4.556 0.016 0.000 0.289 133 H C 0.011 175.398 175.328 0.099 0.000 1.052 133 H CA -0.423 55.704 56.048 0.132 0.000 1.156 133 H CB 0.031 29.852 29.762 0.098 0.000 1.507 133 H HN 0.192 nan 8.280 nan 0.000 0.548 134 N N 0.571 119.392 118.700 0.202 0.000 2.696 134 N HA -0.163 4.587 4.740 0.017 0.000 0.249 134 N C -0.790 174.783 175.510 0.106 0.000 1.090 134 N CA 0.547 53.674 53.050 0.128 0.000 0.716 134 N CB -1.491 37.070 38.487 0.123 0.000 1.020 134 N HN 0.142 nan 8.380 nan 0.000 0.548 135 V N 0.621 120.598 119.914 0.105 0.000 2.455 135 V HA 0.125 4.255 4.120 0.017 0.000 0.273 135 V C 1.701 177.818 176.094 0.039 0.000 1.045 135 V CA -0.272 62.084 62.300 0.093 0.000 0.976 135 V CB 1.558 33.440 31.823 0.098 0.000 0.993 135 V HN 0.172 nan 8.190 nan 0.000 0.475 136 R N 2.903 123.427 120.500 0.039 0.000 2.127 136 R HA 0.118 4.468 4.340 0.017 0.000 0.217 136 R C -0.018 176.054 176.300 -0.380 0.000 1.074 136 R CA 1.021 57.033 56.100 -0.146 0.000 0.991 136 R CB 0.008 30.238 30.300 -0.116 0.000 0.895 136 R HN 0.651 nan 8.270 nan 0.000 0.450 137 Y N -1.283 119.043 120.300 0.042 0.000 2.772 137 Y HA 0.302 4.862 4.550 0.017 0.000 0.324 137 Y C 1.549 177.474 175.900 0.043 0.000 1.169 137 Y CA -0.779 57.347 58.100 0.042 0.000 1.198 137 Y CB 0.876 39.358 38.460 0.036 0.000 1.402 137 Y HN -0.356 nan 8.280 nan 0.000 0.577 138 L N -0.620 120.738 121.223 0.226 0.000 2.588 138 L HA 0.139 4.489 4.340 0.017 0.000 0.194 138 L C 0.046 176.980 176.870 0.107 0.000 1.070 138 L CA -0.009 54.907 54.840 0.126 0.000 0.852 138 L CB -0.018 42.101 42.059 0.100 0.000 1.199 138 L HN 0.648 nan 8.230 nan 0.000 0.486 139 D N -0.007 120.460 120.400 0.113 0.000 2.411 139 D HA -0.006 4.644 4.640 0.017 0.000 0.251 139 D C 0.638 176.967 176.300 0.049 0.000 1.201 139 D CA -0.271 53.769 54.000 0.068 0.000 0.996 139 D CB 1.587 42.420 40.800 0.054 0.000 1.101 139 D HN -0.218 nan 8.370 nan 0.000 0.504 140 K N -0.353 120.062 120.400 0.024 0.000 2.062 140 K HA -0.114 4.216 4.320 0.017 0.000 0.205 140 K C 1.493 178.078 176.600 -0.024 0.000 1.051 140 K CA 1.081 57.372 56.287 0.007 0.000 0.941 140 K CB -0.104 32.400 32.500 0.007 0.000 0.719 140 K HN 0.503 nan 8.250 nan 0.000 0.440 141 E N 0.605 120.787 120.200 -0.031 0.000 2.485 141 E HA -0.106 4.254 4.350 0.017 0.000 0.194 141 E C -0.444 176.078 176.600 -0.130 0.000 1.098 141 E CA 0.220 56.584 56.400 -0.060 0.000 0.878 141 E CB -0.808 28.871 29.700 -0.036 0.000 0.939 141 E HN 0.353 nan 8.360 nan 0.000 0.503 142 N N 0.882 119.473 118.700 -0.183 0.000 2.708 142 N HA -0.237 4.513 4.740 0.017 0.000 0.249 142 N C 0.606 175.854 175.510 -0.437 0.000 1.097 142 N CA 0.576 53.328 53.050 -0.497 0.000 0.710 142 N CB -0.349 37.697 38.487 -0.735 0.000 1.032 142 N HN 0.254 nan 8.380 nan 0.000 0.551 143 R N 0.117 120.566 120.500 -0.084 0.000 2.062 143 R HA 0.235 4.585 4.340 0.017 0.000 0.218 143 R C 0.637 177.055 176.300 0.197 0.000 1.161 143 R CA 0.606 56.728 56.100 0.037 0.000 0.994 143 R CB 0.183 30.502 30.300 0.031 0.000 0.888 143 R HN 0.161 nan 8.270 nan 0.000 0.442 144 L N 3.032 124.375 121.223 0.201 0.000 2.433 144 L HA 0.156 4.506 4.340 0.017 0.000 0.284 144 L C 0.061 177.097 176.870 0.277 0.000 1.120 144 L CA -0.142 54.820 54.840 0.203 0.000 0.879 144 L CB 0.299 42.440 42.059 0.137 0.000 1.232 144 L HN 0.112 nan 8.230 nan 0.000 0.454 145 K N 2.510 123.020 120.400 0.183 0.000 2.322 145 K HA 0.129 4.459 4.320 0.017 0.000 0.283 145 K C 0.127 176.686 176.600 -0.068 0.000 1.042 145 K CA -0.240 55.979 56.287 -0.113 0.000 0.958 145 K CB 1.032 33.409 32.500 -0.205 0.000 0.984 145 K HN 0.446 nan 8.250 nan 0.000 0.473 146 S N 5.365 121.003 115.700 -0.103 0.000 2.474 146 S HA 0.237 4.717 4.470 0.017 0.000 0.276 146 S C 0.326 174.880 174.600 -0.077 0.000 1.227 146 S CA -1.009 57.209 58.200 0.029 0.000 1.050 146 S CB -0.078 63.163 63.200 0.069 0.000 0.939 146 S HN 0.536 nan 8.310 nan 0.000 0.490 147 I N 2.473 122.934 120.570 -0.181 0.000 2.886 147 I HA 0.543 4.723 4.170 0.017 0.000 0.299 147 I C -1.069 174.849 176.117 -0.332 0.000 1.044 147 I CA -0.966 60.142 61.300 -0.319 0.000 1.310 147 I CB 0.463 38.194 38.000 -0.448 0.000 1.441 147 I HN 0.346 nan 8.210 nan 0.000 0.578 148 L N 3.309 124.361 121.223 -0.284 0.000 2.330 148 L HA 0.567 4.917 4.340 0.017 0.000 0.271 148 L C -2.293 174.406 176.870 -0.285 0.000 1.013 148 L CA -1.877 52.818 54.840 -0.243 0.000 0.816 148 L CB 0.865 42.821 42.059 -0.170 0.000 1.287 148 L HN 0.483 nan 8.230 nan 0.000 0.435 149 P HA -0.047 nan 4.420 nan 0.000 0.261 149 P C 0.945 178.135 177.300 -0.184 0.000 1.183 149 P CA -0.113 62.836 63.100 -0.250 0.000 0.761 149 P CB 0.458 32.039 31.700 -0.199 0.000 0.785 150 C N 2.238 121.432 119.300 -0.175 0.000 2.391 150 C HA -0.182 4.288 4.460 0.017 0.000 0.276 150 C C 2.320 177.230 174.990 -0.133 0.000 1.217 150 C CA 1.787 60.712 59.018 -0.156 0.000 1.766 150 C CB -2.430 25.229 27.740 -0.136 0.000 2.046 150 C HN 0.512 nan 8.230 nan 0.000 0.475 151 T N 3.251 117.734 114.554 -0.118 0.000 2.595 151 T HA -0.097 4.263 4.350 0.017 0.000 0.264 151 T C 0.049 174.635 174.700 -0.189 0.000 1.058 151 T CA 2.684 64.697 62.100 -0.145 0.000 1.166 151 T CB -1.678 67.081 68.868 -0.181 0.000 0.863 151 T HN 0.555 nan 8.240 nan 0.000 0.415 152 P HA -0.008 nan 4.420 nan 0.000 0.217 152 P C 1.815 179.037 177.300 -0.130 0.000 1.150 152 P CA 0.806 63.797 63.100 -0.181 0.000 0.832 152 P CB -0.201 31.407 31.700 -0.153 0.000 0.787 153 L N 0.195 121.337 121.223 -0.135 0.000 2.079 153 L HA -0.080 4.269 4.340 0.017 0.000 0.210 153 L C 2.428 179.213 176.870 -0.142 0.000 1.081 153 L CA 1.957 56.714 54.840 -0.138 0.000 0.752 153 L CB -1.566 40.393 42.059 -0.165 0.000 0.896 153 L HN -0.087 nan 8.230 nan 0.000 0.433 154 A N -0.036 122.701 122.820 -0.138 0.000 1.855 154 A HA -0.156 4.174 4.320 0.017 0.000 0.215 154 A C 2.255 179.799 177.584 -0.067 0.000 1.191 154 A CA 1.977 53.942 52.037 -0.120 0.000 0.613 154 A CB -0.877 18.066 19.000 -0.095 0.000 0.829 154 A HN 0.487 nan 8.150 nan 0.000 0.442 155 I N -0.202 120.335 120.570 -0.054 0.000 2.194 155 I HA -0.269 3.911 4.170 0.017 0.000 0.246 155 I C 2.358 178.471 176.117 -0.007 0.000 1.093 155 I CA 1.346 62.643 61.300 -0.005 0.000 1.355 155 I CB -0.520 37.476 38.000 -0.007 0.000 1.046 155 I HN 0.160 nan 8.210 nan 0.000 0.413 156 V N 0.815 120.695 119.914 -0.055 0.000 2.255 156 V HA -0.281 3.849 4.120 0.017 0.000 0.247 156 V C 2.528 178.490 176.094 -0.221 0.000 1.051 156 V CA 1.752 63.970 62.300 -0.136 0.000 1.018 156 V CB -0.673 31.062 31.823 -0.145 0.000 0.641 156 V HN 0.360 nan 8.190 nan 0.000 0.445 157 K N -0.345 119.982 120.400 -0.122 0.000 2.211 157 K HA -0.074 4.256 4.320 0.017 0.000 0.204 157 K C 1.970 178.620 176.600 0.084 0.000 1.047 157 K CA 1.390 57.671 56.287 -0.010 0.000 0.935 157 K CB -0.452 32.071 32.500 0.038 0.000 0.728 157 K HN 0.470 nan 8.250 nan 0.000 0.452 158 I N 0.743 121.349 120.570 0.060 0.000 2.202 158 I HA -0.266 3.914 4.170 0.017 0.000 0.242 158 I C 2.245 178.461 176.117 0.165 0.000 1.091 158 I CA 0.964 62.335 61.300 0.117 0.000 1.368 158 I CB -0.253 37.797 38.000 0.083 0.000 1.058 158 I HN 0.046 nan 8.210 nan 0.000 0.410 159 L N 0.334 121.615 121.223 0.096 0.000 2.083 159 L HA -0.198 4.152 4.340 0.017 0.000 0.209 159 L C 2.485 179.426 176.870 0.117 0.000 1.083 159 L CA 1.397 56.324 54.840 0.146 0.000 0.752 159 L CB -0.570 41.630 42.059 0.234 0.000 0.899 159 L HN 0.265 nan 8.230 nan 0.000 0.433 160 E N -0.345 119.822 120.200 -0.056 0.000 2.077 160 E HA -0.254 4.106 4.350 0.017 0.000 0.193 160 E C 2.006 178.653 176.600 0.078 0.000 0.989 160 E CA 1.410 57.787 56.400 -0.038 0.000 0.800 160 E CB -0.166 29.453 29.700 -0.136 0.000 0.746 160 E HN 0.394 nan 8.360 nan 0.000 0.452 161 F N 1.503 121.448 119.950 -0.008 0.000 2.075 161 F HA -0.127 4.410 4.527 0.016 0.000 0.297 161 F C 1.871 177.677 175.800 0.010 0.000 1.113 161 F CA 1.213 59.207 58.000 -0.011 0.000 1.218 161 F CB -0.149 38.846 39.000 -0.009 0.000 0.984 161 F HN -0.119 nan 8.300 nan 0.000 0.472 162 L N 0.747 122.040 121.223 0.116 0.000 2.642 162 L HA -0.170 4.180 4.340 0.017 0.000 0.236 162 L C 0.859 177.708 176.870 -0.035 0.000 1.169 162 L CA 0.794 55.648 54.840 0.023 0.000 0.851 162 L CB -0.647 41.508 42.059 0.159 0.000 0.968 162 L HN 0.222 nan 8.230 nan 0.000 0.453 163 K N -2.004 118.380 120.400 -0.028 0.000 3.446 163 K HA -0.227 4.102 4.320 0.017 0.000 0.312 163 K C 0.944 177.591 176.600 0.078 0.000 1.329 163 K CA 0.707 56.996 56.287 0.003 0.000 0.935 163 K CB -1.952 30.514 32.500 -0.056 0.000 1.281 163 K HN 0.216 nan 8.250 nan 0.000 0.457 164 I N 0.149 120.801 120.570 0.137 0.000 2.252 164 I HA -0.172 4.007 4.170 0.017 0.000 0.245 164 I C 1.245 177.472 176.117 0.184 0.000 1.102 164 I CA 1.079 62.473 61.300 0.157 0.000 1.385 164 I CB -0.276 37.841 38.000 0.195 0.000 1.064 164 I HN 0.129 nan 8.210 nan 0.000 0.414 165 Y N 2.917 123.246 120.300 0.049 0.000 2.730 165 Y HA 0.015 4.575 4.550 0.016 0.000 0.357 165 Y C 0.916 176.842 175.900 0.043 0.000 1.167 165 Y CA -0.186 57.946 58.100 0.053 0.000 1.579 165 Y CB -1.164 37.330 38.460 0.057 0.000 1.262 165 Y HN 0.151 nan 8.280 nan 0.000 0.510 166 N N 3.811 122.566 118.700 0.091 0.000 2.396 166 N HA -0.161 4.589 4.740 0.017 0.000 0.287 166 N C 0.077 175.638 175.510 0.085 0.000 1.316 166 N CA 0.055 53.149 53.050 0.073 0.000 0.972 166 N CB 0.042 38.559 38.487 0.050 0.000 1.341 166 N HN 0.583 nan 8.380 nan 0.000 0.487 167 N N 2.830 121.584 118.700 0.090 0.000 3.105 167 N HA 0.002 4.752 4.740 0.017 0.000 0.309 167 N C 0.682 176.224 175.510 0.054 0.000 1.291 167 N CA 0.121 53.220 53.050 0.082 0.000 1.153 167 N CB -0.175 38.353 38.487 0.069 0.000 1.447 167 N HN 0.560 nan 8.380 nan 0.000 0.555 168 L N -3.878 117.374 121.223 0.049 0.000 3.689 168 L HA 0.445 4.795 4.340 0.017 0.000 0.344 168 L C -0.730 176.159 176.870 0.031 0.000 1.221 168 L CA -0.362 54.499 54.840 0.035 0.000 1.171 168 L CB 0.058 42.134 42.059 0.029 0.000 1.540 168 L HN -0.061 nan 8.230 nan 0.000 0.631 169 L N 1.657 122.902 121.223 0.037 0.000 2.334 169 L HA 0.706 5.056 4.340 0.017 0.000 0.270 169 L C -1.981 174.908 176.870 0.031 0.000 1.018 169 L CA -1.262 53.593 54.840 0.025 0.000 0.811 169 L CB 1.445 43.519 42.059 0.024 0.000 1.271 169 L HN -0.104 nan 8.230 nan 0.000 0.443 170 P HA 0.040 nan 4.420 nan 0.000 0.269 170 P C -0.206 177.119 177.300 0.042 0.000 1.215 170 P CA -0.345 62.772 63.100 0.027 0.000 0.780 170 P CB 0.443 32.151 31.700 0.013 0.000 0.898 171 E N 1.227 121.459 120.200 0.053 0.000 2.502 171 E HA 0.054 4.414 4.350 0.017 0.000 0.261 171 E C 1.105 177.744 176.600 0.065 0.000 0.974 171 E CA 1.574 58.016 56.400 0.070 0.000 0.936 171 E CB -0.108 29.632 29.700 0.067 0.000 0.926 171 E HN 0.778 nan 8.360 nan 0.000 0.459 172 G N 4.074 112.923 108.800 0.082 0.000 2.182 172 G HA2 -0.303 3.667 3.960 0.017 0.000 0.248 172 G HA3 -0.303 3.667 3.960 0.017 0.000 0.248 172 G C 0.420 175.350 174.900 0.051 0.000 1.042 172 G CA 0.613 45.757 45.100 0.073 0.000 0.775 172 G HN 0.590 nan 8.290 nan 0.000 0.501 173 N N -1.414 117.307 118.700 0.035 0.000 2.170 173 N HA 0.049 4.799 4.740 0.017 0.000 0.230 173 N C 1.497 177.016 175.510 0.015 0.000 1.402 173 N CA 0.269 53.336 53.050 0.029 0.000 0.830 173 N CB 0.043 38.538 38.487 0.013 0.000 1.259 173 N HN 0.346 nan 8.380 nan 0.000 0.532 174 R N -0.168 120.309 120.500 -0.038 0.000 2.189 174 R HA 0.200 4.550 4.340 0.017 0.000 0.218 174 R C 0.949 177.142 176.300 -0.179 0.000 1.074 174 R CA 0.745 56.801 56.100 -0.074 0.000 0.991 174 R CB 0.124 30.407 30.300 -0.028 0.000 0.883 174 R HN 0.242 nan 8.270 nan 0.000 0.457 175 L N 0.353 121.419 121.223 -0.261 0.000 2.628 175 L HA 0.062 4.412 4.340 0.017 0.000 0.229 175 L C 1.453 178.291 176.870 -0.053 0.000 1.137 175 L CA -0.344 54.353 54.840 -0.239 0.000 0.909 175 L CB -0.251 41.601 42.059 -0.345 0.000 1.137 175 L HN 0.106 nan 8.230 nan 0.000 0.470 176 Y N 2.028 122.277 120.300 -0.086 0.000 1.790 176 Y HA -0.359 4.201 4.550 0.017 0.000 0.200 176 Y C 1.836 177.725 175.900 -0.019 0.000 1.089 176 Y CA 1.715 59.793 58.100 -0.038 0.000 0.953 176 Y CB -0.908 37.538 38.460 -0.023 0.000 0.794 176 Y HN 0.105 nan 8.280 nan 0.000 0.558 177 G N 2.313 110.794 108.800 -0.532 0.000 3.401 177 G HA2 0.271 4.241 3.960 0.017 0.000 0.251 177 G HA3 0.271 4.241 3.960 0.017 0.000 0.251 177 G C -0.505 174.268 174.900 -0.212 0.000 0.960 177 G CA -0.401 44.376 45.100 -0.538 0.000 1.900 177 G HN 0.229 nan 8.290 nan 0.000 0.645 178 K N 0.971 121.280 120.400 -0.152 0.000 2.422 178 K HA 0.413 4.743 4.320 0.017 0.000 0.251 178 K C -0.742 175.850 176.600 -0.013 0.000 0.933 178 K CA -0.966 55.288 56.287 -0.055 0.000 0.798 178 K CB 2.574 35.051 32.500 -0.037 0.000 1.238 178 K HN -0.017 nan 8.250 nan 0.000 0.428 179 K N 1.834 122.262 120.400 0.046 0.000 2.339 179 K HA 0.400 4.730 4.320 0.017 0.000 0.264 179 K C -0.535 176.160 176.600 0.158 0.000 0.986 179 K CA -0.511 55.852 56.287 0.126 0.000 0.866 179 K CB 1.223 33.835 32.500 0.187 0.000 1.103 179 K HN 0.613 nan 8.250 nan 0.000 0.441 180 C N 2.922 122.324 119.300 0.170 0.000 2.529 180 C HA 0.663 5.133 4.460 0.017 0.000 0.329 180 C C 0.112 175.244 174.990 0.237 0.000 1.194 180 C CA -0.986 58.132 59.018 0.166 0.000 1.779 180 C CB 1.139 28.943 27.740 0.106 0.000 2.322 180 C HN 0.902 nan 8.230 nan 0.000 0.500 181 I N 1.640 122.320 120.570 0.184 0.000 2.571 181 I HA 0.613 4.793 4.170 0.017 0.000 0.289 181 I C -1.493 174.665 176.117 0.068 0.000 1.115 181 I CA -0.277 61.127 61.300 0.173 0.000 1.045 181 I CB 1.437 39.541 38.000 0.172 0.000 1.238 181 I HN 0.439 nan 8.210 nan 0.000 0.424 182 V N 8.286 128.211 119.914 0.019 0.000 2.350 182 V HA 0.349 4.479 4.120 0.017 0.000 0.285 182 V C 0.293 176.356 176.094 -0.052 0.000 1.014 182 V CA -0.587 61.706 62.300 -0.010 0.000 0.831 182 V CB 1.414 33.221 31.823 -0.026 0.000 1.000 182 V HN 0.476 nan 8.190 nan 0.000 0.433 183 I N 4.967 125.472 120.570 -0.109 0.000 2.280 183 I HA 0.355 4.534 4.170 0.017 0.000 0.287 183 I C 0.429 176.441 176.117 -0.175 0.000 1.121 183 I CA 0.628 61.826 61.300 -0.170 0.000 1.798 183 I CB -1.416 36.404 38.000 -0.299 0.000 1.489 183 I HN 0.766 nan 8.210 nan 0.000 0.805 184 N N 3.899 122.543 118.700 -0.093 0.000 5.360 184 N HA 0.077 4.827 4.740 0.017 0.000 0.154 184 N C -0.743 174.749 175.510 -0.029 0.000 1.009 184 N CA -0.381 52.645 53.050 -0.041 0.000 1.167 184 N CB 1.401 39.965 38.487 0.129 0.000 1.517 184 N HN 0.363 nan 8.380 nan 0.000 0.911 185 R N 1.339 121.814 120.500 -0.043 0.000 2.668 185 R HA 0.208 4.558 4.340 0.017 0.000 0.435 185 R C -0.412 175.878 176.300 -0.016 0.000 1.059 185 R CA -0.371 55.708 56.100 -0.035 0.000 1.073 185 R CB 0.545 30.821 30.300 -0.039 0.000 1.401 185 R HN 0.363 nan 8.270 nan 0.000 0.590 186 S N 1.119 116.810 115.700 -0.014 0.000 2.549 186 S HA -0.012 4.468 4.470 0.017 0.000 0.283 186 S C 1.237 175.804 174.600 -0.054 0.000 1.320 186 S CA -0.185 57.998 58.200 -0.029 0.000 1.058 186 S CB 1.527 64.718 63.200 -0.014 0.000 0.882 186 S HN 0.247 nan 8.310 nan 0.000 0.498 187 E N 2.149 122.303 120.200 -0.078 0.000 2.209 187 E HA -0.161 4.199 4.350 0.017 0.000 0.196 187 E C 1.572 177.996 176.600 -0.293 0.000 0.993 187 E CA 1.159 57.474 56.400 -0.141 0.000 0.819 187 E CB -0.271 29.350 29.700 -0.132 0.000 0.745 187 E HN 0.804 nan 8.360 nan 0.000 0.477 188 I N -3.340 117.111 120.570 -0.197 0.000 2.500 188 I HA -0.080 4.100 4.170 0.017 0.000 0.252 188 I C 1.524 177.595 176.117 -0.077 0.000 1.142 188 I CA 0.632 61.848 61.300 -0.140 0.000 1.451 188 I CB -0.036 37.910 38.000 -0.090 0.000 1.093 188 I HN -0.072 nan 8.210 nan 0.000 0.430 189 V N 0.636 120.480 119.914 -0.118 0.000 3.629 189 V HA 0.296 4.426 4.120 0.017 0.000 0.194 189 V C 2.432 178.410 176.094 -0.193 0.000 1.343 189 V CA 0.763 62.940 62.300 -0.205 0.000 1.292 189 V CB -0.706 30.871 31.823 -0.410 0.000 1.287 189 V HN 0.331 nan 8.190 nan 0.000 0.554 190 G N 0.706 109.442 108.800 -0.106 0.000 2.672 190 G HA2 -0.369 3.601 3.960 0.017 0.000 0.218 190 G HA3 -0.369 3.601 3.960 0.017 0.000 0.218 190 G C 1.551 176.422 174.900 -0.049 0.000 1.238 190 G CA 1.851 46.925 45.100 -0.043 0.000 0.791 190 G HN 0.367 nan 8.290 nan 0.000 0.606 191 R N 0.868 121.374 120.500 0.009 0.000 2.080 191 R HA -0.082 4.268 4.340 0.017 0.000 0.236 191 R C 0.116 176.542 176.300 0.209 0.000 1.137 191 R CA 1.872 58.059 56.100 0.144 0.000 0.943 191 R CB -0.798 29.645 30.300 0.238 0.000 0.846 191 R HN 0.343 nan 8.270 nan 0.000 0.431 192 P HA -0.158 nan 4.420 nan 0.000 0.217 192 P C 1.153 178.416 177.300 -0.061 0.000 1.150 192 P CA 0.898 63.953 63.100 -0.075 0.000 0.832 192 P CB -0.049 31.564 31.700 -0.146 0.000 0.787 193 L N -0.084 121.095 121.223 -0.073 0.000 1.994 193 L HA -0.128 4.222 4.340 0.017 0.000 0.208 193 L C 2.256 179.106 176.870 -0.033 0.000 1.071 193 L CA 2.270 57.062 54.840 -0.080 0.000 0.745 193 L CB -1.588 40.386 42.059 -0.141 0.000 0.892 193 L HN -0.113 nan 8.230 nan 0.000 0.431 194 A N -0.294 122.495 122.820 -0.051 0.000 1.892 194 A HA -0.203 4.127 4.320 0.017 0.000 0.218 194 A C 2.463 180.068 177.584 0.035 0.000 1.188 194 A CA 2.424 54.415 52.037 -0.076 0.000 0.631 194 A CB -1.404 17.391 19.000 -0.340 0.000 0.822 194 A HN 0.657 nan 8.150 nan 0.000 0.447 195 A N -0.565 122.295 122.820 0.068 0.000 1.851 195 A HA -0.082 4.247 4.320 0.017 0.000 0.216 195 A C 2.136 179.724 177.584 0.007 0.000 1.195 195 A CA 1.859 53.843 52.037 -0.089 0.000 0.622 195 A CB -0.837 18.098 19.000 -0.108 0.000 0.831 195 A HN 0.786 nan 8.150 nan 0.000 0.444 196 L N -0.821 120.409 121.223 0.012 0.000 2.051 196 L HA -0.197 4.153 4.340 0.017 0.000 0.214 196 L C 2.198 179.116 176.870 0.080 0.000 1.076 196 L CA 1.814 56.674 54.840 0.033 0.000 0.758 196 L CB -0.666 41.393 42.059 0.001 0.000 0.890 196 L HN 0.296 nan 8.230 nan 0.000 0.433 197 L N -0.435 120.835 121.223 0.078 0.000 2.005 197 L HA -0.090 4.260 4.340 0.017 0.000 0.207 197 L C 2.714 179.627 176.870 0.071 0.000 1.072 197 L CA 2.077 56.974 54.840 0.096 0.000 0.744 197 L CB -1.730 40.377 42.059 0.080 0.000 0.895 197 L HN 0.328 nan 8.230 nan 0.000 0.433 198 A N -0.360 122.507 122.820 0.078 0.000 1.940 198 A HA -0.232 4.098 4.320 0.017 0.000 0.219 198 A C 2.077 179.722 177.584 0.102 0.000 1.176 198 A CA 1.873 53.967 52.037 0.096 0.000 0.631 198 A CB -0.704 18.385 19.000 0.149 0.000 0.814 198 A HN 0.527 nan 8.150 nan 0.000 0.446 199 N N 0.274 119.038 118.700 0.107 0.000 2.289 199 N HA -0.113 4.636 4.740 0.017 0.000 0.184 199 N C 0.865 176.429 175.510 0.089 0.000 1.016 199 N CA 1.234 54.352 53.050 0.112 0.000 0.872 199 N CB -0.326 38.231 38.487 0.117 0.000 0.973 199 N HN 0.473 nan 8.380 nan 0.000 0.433 200 D N -0.761 119.682 120.400 0.071 0.000 2.319 200 D HA 0.114 4.764 4.640 0.017 0.000 0.230 200 D C 1.134 177.433 176.300 -0.002 0.000 1.094 200 D CA 0.351 54.369 54.000 0.030 0.000 0.856 200 D CB 0.334 41.133 40.800 -0.001 0.000 0.915 200 D HN 0.371 nan 8.370 nan 0.000 0.517 201 G N 0.582 109.409 108.800 0.046 0.000 2.424 201 G HA2 -0.218 3.752 3.960 0.017 0.000 0.207 201 G HA3 -0.218 3.752 3.960 0.017 0.000 0.207 201 G C 0.636 175.565 174.900 0.049 0.000 1.061 201 G CA 0.069 45.219 45.100 0.082 0.000 0.657 201 G HN 0.561 nan 8.290 nan 0.000 0.508 202 A N 0.894 123.711 122.820 -0.004 0.000 2.483 202 A HA 0.567 4.897 4.320 0.017 0.000 0.238 202 A C 0.716 178.300 177.584 0.000 0.000 1.070 202 A CA 1.519 53.544 52.037 -0.019 0.000 0.770 202 A CB 0.099 19.086 19.000 -0.023 0.000 1.008 202 A HN 0.910 nan 8.150 nan 0.000 0.497 203 T N 1.712 116.250 114.554 -0.026 0.000 2.817 203 T HA 0.471 4.831 4.350 0.017 0.000 0.293 203 T C -0.164 174.478 174.700 -0.096 0.000 0.964 203 T CA -0.188 61.871 62.100 -0.068 0.000 1.085 203 T CB 0.715 69.513 68.868 -0.116 0.000 0.921 203 T HN 0.441 nan 8.240 nan 0.000 0.502 204 V N 3.870 123.713 119.914 -0.119 0.000 2.495 204 V HA 0.362 4.492 4.120 0.017 0.000 0.298 204 V C -1.110 174.840 176.094 -0.239 0.000 1.031 204 V CA -1.015 61.221 62.300 -0.107 0.000 0.871 204 V CB 1.299 33.092 31.823 -0.050 0.000 0.988 204 V HN 0.819 nan 8.190 nan 0.000 0.432 205 Y N 1.895 122.177 120.300 -0.030 0.000 2.504 205 Y HA 0.382 4.942 4.550 0.016 0.000 0.339 205 Y C 0.876 176.707 175.900 -0.114 0.000 0.974 205 Y CA -0.282 57.798 58.100 -0.033 0.000 1.232 205 Y CB 1.278 39.749 38.460 0.018 0.000 1.108 205 Y HN 0.559 nan 8.280 nan 0.000 0.509 206 S N 3.222 118.840 115.700 -0.137 0.000 2.416 206 S HA 0.360 4.840 4.470 0.017 0.000 0.287 206 S C -0.020 174.526 174.600 -0.089 0.000 1.139 206 S CA -0.693 57.351 58.200 -0.259 0.000 1.058 206 S CB 0.346 63.115 63.200 -0.718 0.000 0.967 206 S HN 0.322 nan 8.310 nan 0.000 0.495 207 V N 3.779 123.662 119.914 -0.052 0.000 2.509 207 V HA 0.467 4.597 4.120 0.017 0.000 0.284 207 V C 0.111 176.142 176.094 -0.106 0.000 1.047 207 V CA -0.482 61.801 62.300 -0.029 0.000 0.952 207 V CB 1.710 33.539 31.823 0.010 0.000 0.988 207 V HN 0.863 nan 8.190 nan 0.000 0.469 208 D N 1.823 122.140 120.400 -0.138 0.000 2.570 208 D HA 0.446 5.096 4.640 0.017 0.000 0.244 208 D C 0.554 176.662 176.300 -0.321 0.000 1.178 208 D CA -0.626 53.271 54.000 -0.172 0.000 0.881 208 D CB 2.417 43.170 40.800 -0.079 0.000 1.453 208 D HN 0.127 nan 8.370 nan 0.000 0.447 209 V N 1.433 121.178 119.914 -0.280 0.000 2.407 209 V HA -0.149 3.981 4.120 0.017 0.000 0.248 209 V C 1.921 177.916 176.094 -0.164 0.000 1.055 209 V CA 2.037 64.144 62.300 -0.322 0.000 1.049 209 V CB -0.823 30.906 31.823 -0.156 0.000 0.662 209 V HN 0.646 nan 8.190 nan 0.000 0.455 210 N N 0.667 119.334 118.700 -0.056 0.000 2.197 210 N HA -0.053 4.697 4.740 0.017 0.000 0.184 210 N C 0.473 176.045 175.510 0.103 0.000 1.030 210 N CA 1.198 54.272 53.050 0.041 0.000 0.851 210 N CB 0.285 38.788 38.487 0.027 0.000 1.003 210 N HN 0.741 nan 8.380 nan 0.000 0.430 211 N N -0.737 118.007 118.700 0.072 0.000 2.732 211 N HA 0.356 5.106 4.740 0.017 0.000 0.259 211 N C -1.473 174.099 175.510 0.103 0.000 1.402 211 N CA -0.746 52.374 53.050 0.117 0.000 0.829 211 N CB 1.103 39.644 38.487 0.091 0.000 1.495 211 N HN -0.150 nan 8.380 nan 0.000 0.511 212 I N -0.290 120.361 120.570 0.135 0.000 2.607 212 I HA 0.479 4.659 4.170 0.017 0.000 0.305 212 I C -0.020 176.171 176.117 0.123 0.000 0.995 212 I CA -0.468 60.910 61.300 0.130 0.000 1.148 212 I CB 1.156 39.261 38.000 0.174 0.000 1.323 212 I HN 0.640 nan 8.210 nan 0.000 0.461 213 Q N 2.021 121.892 119.800 0.119 0.000 2.615 213 Q HA 0.492 4.842 4.340 0.017 0.000 0.298 213 Q C -1.121 174.960 176.000 0.135 0.000 1.023 213 Q CA -1.038 54.861 55.803 0.159 0.000 0.768 213 Q CB 3.144 32.056 28.738 0.290 0.000 1.500 213 Q HN 0.419 nan 8.270 nan 0.000 0.441 214 K N 1.397 121.897 120.400 0.167 0.000 2.626 214 K HA 0.347 4.676 4.320 0.017 0.000 0.223 214 K C -1.579 175.152 176.600 0.218 0.000 0.992 214 K CA -0.285 56.028 56.287 0.044 0.000 1.024 214 K CB 0.487 32.946 32.500 -0.068 0.000 1.225 214 K HN 0.263 nan 8.250 nan 0.000 0.498 215 F N 2.435 122.339 119.950 -0.078 0.000 2.467 215 F HA 0.230 4.766 4.527 0.016 0.000 0.362 215 F C 1.086 176.884 175.800 -0.002 0.000 1.090 215 F CA -0.246 57.760 58.000 0.010 0.000 1.202 215 F CB 0.870 39.885 39.000 0.024 0.000 1.113 215 F HN 0.460 nan 8.300 nan 0.000 0.541 216 T N 0.640 115.307 114.554 0.187 0.000 2.831 216 T HA 0.610 4.970 4.350 0.017 0.000 0.287 216 T C -0.197 174.611 174.700 0.181 0.000 1.070 216 T CA -1.285 60.905 62.100 0.150 0.000 1.010 216 T CB 1.500 70.448 68.868 0.133 0.000 1.264 216 T HN 0.391 nan 8.240 nan 0.000 0.532 217 R N 0.253 120.842 120.500 0.150 0.000 2.756 217 R HA 0.450 4.800 4.340 0.017 0.000 0.264 217 R C 1.008 177.389 176.300 0.134 0.000 1.026 217 R CA 0.725 56.908 56.100 0.139 0.000 1.121 217 R CB -0.513 29.851 30.300 0.107 0.000 0.999 217 R HN 1.023 nan 8.270 nan 0.000 0.449 218 G N 1.880 110.748 108.800 0.112 0.000 2.265 218 G HA2 -0.050 3.920 3.960 0.017 0.000 0.240 218 G HA3 -0.050 3.920 3.960 0.017 0.000 0.240 218 G C -0.110 174.805 174.900 0.024 0.000 1.270 218 G CA -0.180 44.963 45.100 0.071 0.000 0.901 218 G HN 0.731 nan 8.290 nan 0.000 0.507 219 E N 0.071 120.259 120.200 -0.020 0.000 2.548 219 E HA 0.236 4.595 4.350 0.017 0.000 0.206 219 E C 0.688 177.227 176.600 -0.101 0.000 1.005 219 E CA -0.163 56.166 56.400 -0.118 0.000 0.951 219 E CB 0.487 29.968 29.700 -0.366 0.000 1.035 219 E HN 0.387 nan 8.360 nan 0.000 0.470 220 S N -0.817 114.847 115.700 -0.060 0.000 2.599 220 S HA 0.373 4.853 4.470 0.017 0.000 0.294 220 S C 0.072 174.648 174.600 -0.041 0.000 1.094 220 S CA -0.714 57.452 58.200 -0.057 0.000 0.931 220 S CB 0.702 63.865 63.200 -0.062 0.000 1.093 220 S HN 0.104 nan 8.310 nan 0.000 0.488 221 L N 2.396 123.595 121.223 -0.039 0.000 2.556 221 L HA 0.399 4.749 4.340 0.017 0.000 0.226 221 L C 1.642 178.492 176.870 -0.033 0.000 1.089 221 L CA 0.601 55.423 54.840 -0.029 0.000 0.864 221 L CB -0.974 41.070 42.059 -0.025 0.000 1.067 221 L HN 0.554 nan 8.230 nan 0.000 0.477 222 K N -0.064 120.310 120.400 -0.044 0.000 2.361 222 K HA 0.229 4.559 4.320 0.017 0.000 0.196 222 K C 0.138 176.695 176.600 -0.072 0.000 1.039 222 K CA 0.507 56.764 56.287 -0.049 0.000 1.001 222 K CB 0.547 33.017 32.500 -0.049 0.000 0.795 222 K HN 0.003 nan 8.250 nan 0.000 0.495 223 L N 0.687 121.860 121.223 -0.083 0.000 2.588 223 L HA 0.259 4.609 4.340 0.017 0.000 0.263 223 L C -1.335 175.486 176.870 -0.082 0.000 0.935 223 L CA -0.619 54.145 54.840 -0.128 0.000 0.891 223 L CB 1.776 43.715 42.059 -0.201 0.000 1.318 223 L HN -0.107 nan 8.230 nan 0.000 0.409 224 N N 4.454 123.125 118.700 -0.048 0.000 3.178 224 N HA 0.100 4.850 4.740 0.017 0.000 0.300 224 N C -0.685 174.864 175.510 0.065 0.000 1.242 224 N CA 0.229 53.289 53.050 0.018 0.000 1.192 224 N CB 0.061 38.577 38.487 0.049 0.000 1.463 224 N HN 0.456 nan 8.380 nan 0.000 0.539 225 K N 1.121 121.538 120.400 0.028 0.000 2.259 225 K HA 0.152 4.482 4.320 0.017 0.000 0.252 225 K C -0.193 176.414 176.600 0.012 0.000 0.936 225 K CA -0.731 55.598 56.287 0.070 0.000 0.810 225 K CB 0.788 33.275 32.500 -0.022 0.000 1.143 225 K HN 0.436 nan 8.250 nan 0.000 0.427 226 H N 2.527 121.628 119.070 0.050 0.000 3.001 226 H HA -0.067 4.498 4.556 0.016 0.000 0.334 226 H C -0.838 174.456 175.328 -0.056 0.000 1.034 226 H CA 0.307 56.364 56.048 0.015 0.000 1.420 226 H CB 0.243 30.017 29.762 0.019 0.000 1.405 226 H HN 0.586 nan 8.280 nan 0.000 0.593 227 H N 4.009 123.005 119.070 -0.124 0.000 2.668 227 H HA 0.271 4.838 4.556 0.018 0.000 0.303 227 H C -0.890 174.333 175.328 -0.175 0.000 1.074 227 H CA -0.713 55.226 56.048 -0.182 0.000 1.406 227 H CB 0.665 30.378 29.762 -0.082 0.000 1.442 227 H HN 0.355 nan 8.280 nan 0.000 0.482 228 V N 5.946 125.422 119.914 -0.729 0.000 2.465 228 V HA 0.071 4.201 4.120 0.017 0.000 0.279 228 V C 0.409 176.149 176.094 -0.590 0.000 1.045 228 V CA -0.351 61.588 62.300 -0.602 0.000 0.938 228 V CB 1.331 32.807 31.823 -0.577 0.000 0.986 228 V HN 0.783 nan 8.190 nan 0.000 0.467 229 E N 4.032 124.061 120.200 -0.285 0.000 2.102 229 E HA 0.183 4.543 4.350 0.017 0.000 0.263 229 E C -0.610 175.979 176.600 -0.017 0.000 0.894 229 E CA -0.556 55.750 56.400 -0.156 0.000 0.746 229 E CB 0.773 30.436 29.700 -0.061 0.000 1.129 229 E HN 0.752 nan 8.360 nan 0.000 0.416 230 D N 3.701 124.093 120.400 -0.013 0.000 2.399 230 D HA 0.119 4.769 4.640 0.017 0.000 0.241 230 D C -0.580 175.753 176.300 0.054 0.000 1.133 230 D CA 0.301 54.323 54.000 0.037 0.000 0.890 230 D CB 0.859 41.673 40.800 0.023 0.000 1.201 230 D HN 0.283 nan 8.370 nan 0.000 0.432 231 L N 0.928 122.197 121.223 0.076 0.000 2.250 231 L HA 0.443 4.793 4.340 0.017 0.000 0.252 231 L C 0.820 177.737 176.870 0.077 0.000 1.054 231 L CA -0.586 54.303 54.840 0.082 0.000 0.856 231 L CB 1.431 43.557 42.059 0.112 0.000 1.443 231 L HN 0.447 nan 8.230 nan 0.000 0.427 232 G N 0.140 108.983 108.800 0.071 0.000 2.568 232 G HA2 0.147 4.117 3.960 0.017 0.000 0.231 232 G HA3 0.147 4.117 3.960 0.017 0.000 0.231 232 G C -0.167 174.780 174.900 0.078 0.000 1.261 232 G CA -0.183 44.953 45.100 0.061 0.000 0.855 232 G HN 0.652 nan 8.290 nan 0.000 0.576 233 E N -0.448 119.794 120.200 0.069 0.000 2.437 233 E HA 0.003 4.363 4.350 0.017 0.000 0.263 233 E C 0.060 176.736 176.600 0.125 0.000 1.030 233 E CA -0.182 56.275 56.400 0.095 0.000 0.934 233 E CB 0.149 29.891 29.700 0.070 0.000 0.943 233 E HN 0.410 nan 8.360 nan 0.000 0.444 234 Y N 3.414 123.735 120.300 0.035 0.000 2.834 234 Y HA -0.035 4.520 4.550 0.009 0.000 0.355 234 Y C -0.383 175.539 175.900 0.036 0.000 1.287 234 Y CA 0.412 58.536 58.100 0.040 0.000 1.647 234 Y CB 0.060 38.547 38.460 0.045 0.000 1.221 234 Y HN 0.256 nan 8.280 nan 0.000 0.519 235 S N 4.708 120.207 115.700 -0.335 0.000 2.502 235 S HA 0.182 4.662 4.470 0.017 0.000 0.304 235 S C 0.735 175.038 174.600 -0.495 0.000 1.097 235 S CA -0.872 57.109 58.200 -0.364 0.000 1.045 235 S CB 1.451 64.555 63.200 -0.159 0.000 1.019 235 S HN 0.905 nan 8.310 nan 0.000 0.481 236 E N 2.906 122.817 120.200 -0.481 0.000 2.033 236 E HA -0.204 4.155 4.350 0.017 0.000 0.199 236 E C 1.533 178.026 176.600 -0.178 0.000 1.011 236 E CA 2.535 58.758 56.400 -0.294 0.000 0.815 236 E CB -0.131 29.488 29.700 -0.135 0.000 0.755 236 E HN 0.852 nan 8.360 nan 0.000 0.451 237 D N 0.133 120.437 120.400 -0.160 0.000 2.309 237 D HA -0.188 4.461 4.640 0.017 0.000 0.212 237 D C 2.202 178.380 176.300 -0.203 0.000 0.968 237 D CA 0.595 54.493 54.000 -0.170 0.000 0.882 237 D CB -0.331 40.401 40.800 -0.114 0.000 0.918 237 D HN 0.354 nan 8.370 nan 0.000 0.503 238 L N 0.080 121.199 121.223 -0.172 0.000 2.044 238 L HA -0.032 4.318 4.340 0.017 0.000 0.205 238 L C 2.709 179.493 176.870 -0.144 0.000 1.075 238 L CA 0.490 55.254 54.840 -0.127 0.000 0.747 238 L CB -0.250 41.764 42.059 -0.075 0.000 0.903 238 L HN 0.006 nan 8.230 nan 0.000 0.435 239 L N 0.205 121.355 121.223 -0.122 0.000 2.043 239 L HA -0.331 4.019 4.340 0.017 0.000 0.212 239 L C 2.693 179.374 176.870 -0.315 0.000 1.075 239 L CA 1.834 56.646 54.840 -0.048 0.000 0.752 239 L CB -0.331 41.840 42.059 0.187 0.000 0.891 239 L HN 0.360 nan 8.230 nan 0.000 0.432 240 K N 0.167 120.147 120.400 -0.700 0.000 2.020 240 K HA -0.261 4.069 4.320 0.017 0.000 0.212 240 K C 2.070 178.376 176.600 -0.490 0.000 1.050 240 K CA 2.017 57.657 56.287 -1.077 0.000 0.929 240 K CB -0.024 31.907 32.500 -0.950 0.000 0.714 240 K HN 0.353 nan 8.250 nan 0.000 0.443 241 K N 0.135 120.341 120.400 -0.324 0.000 2.009 241 K HA -0.172 4.158 4.320 0.017 0.000 0.210 241 K C 2.400 178.846 176.600 -0.257 0.000 1.049 241 K CA 1.774 57.930 56.287 -0.219 0.000 0.929 241 K CB -0.440 31.970 32.500 -0.149 0.000 0.714 241 K HN 0.260 nan 8.250 nan 0.000 0.440 242 C N 1.033 120.145 119.300 -0.314 0.000 2.413 242 C HA -0.114 4.356 4.460 0.017 0.000 0.277 242 C C 3.015 177.675 174.990 -0.550 0.000 1.228 242 C CA 1.146 59.792 59.018 -0.621 0.000 1.731 242 C CB -0.869 26.576 27.740 -0.492 0.000 2.042 242 C HN 0.476 nan 8.230 nan 0.000 0.468 243 S N 1.091 116.654 115.700 -0.228 0.000 2.370 243 S HA -0.135 4.345 4.470 0.017 0.000 0.226 243 S C 1.700 176.292 174.600 -0.012 0.000 1.033 243 S CA 1.330 59.531 58.200 0.002 0.000 1.011 243 S CB -0.486 62.882 63.200 0.280 0.000 0.852 243 S HN 0.555 nan 8.310 nan 0.000 0.457 244 L N 1.061 122.235 121.223 -0.082 0.000 2.079 244 L HA -0.195 4.155 4.340 0.017 0.000 0.210 244 L C 2.356 179.203 176.870 -0.038 0.000 1.081 244 L CA 1.574 56.386 54.840 -0.046 0.000 0.752 244 L CB -0.502 41.510 42.059 -0.079 0.000 0.896 244 L HN 0.311 nan 8.230 nan 0.000 0.433 245 D N -0.673 119.671 120.400 -0.094 0.000 2.194 245 D HA -0.075 4.575 4.640 0.017 0.000 0.204 245 D C 0.779 177.090 176.300 0.019 0.000 0.964 245 D CA 0.250 54.225 54.000 -0.041 0.000 0.846 245 D CB 0.250 41.015 40.800 -0.058 0.000 0.962 245 D HN 0.079 nan 8.370 nan 0.000 0.490 246 S N 0.588 116.286 115.700 -0.004 0.000 2.498 246 S HA 0.066 4.546 4.470 0.017 0.000 0.281 246 S C 0.246 174.907 174.600 0.102 0.000 1.265 246 S CA -0.020 58.239 58.200 0.097 0.000 1.071 246 S CB 1.089 64.356 63.200 0.112 0.000 0.894 246 S HN 0.365 nan 8.310 nan 0.000 0.491 247 D N 1.285 121.746 120.400 0.103 0.000 2.350 247 D HA 0.098 4.748 4.640 0.017 0.000 0.213 247 D C -0.051 176.314 176.300 0.108 0.000 1.031 247 D CA 0.060 54.115 54.000 0.091 0.000 0.861 247 D CB 0.153 40.993 40.800 0.067 0.000 0.926 247 D HN 0.267 nan 8.370 nan 0.000 0.520 248 V N 0.837 120.828 119.914 0.127 0.000 2.569 248 V HA 0.398 4.528 4.120 0.017 0.000 0.301 248 V C -1.032 175.155 176.094 0.156 0.000 1.044 248 V CA -1.121 61.263 62.300 0.141 0.000 0.874 248 V CB 2.308 34.212 31.823 0.134 0.000 1.002 248 V HN 0.041 nan 8.190 nan 0.000 0.424 249 V N 6.708 126.729 119.914 0.177 0.000 2.540 249 V HA 0.674 4.804 4.120 0.017 0.000 0.302 249 V C -0.989 175.203 176.094 0.164 0.000 1.035 249 V CA -0.370 62.024 62.300 0.158 0.000 0.873 249 V CB 1.641 33.579 31.823 0.192 0.000 0.992 249 V HN 0.674 nan 8.190 nan 0.000 0.428 250 I N 5.190 125.809 120.570 0.081 0.000 2.603 250 I HA 0.604 4.784 4.170 0.017 0.000 0.300 250 I C 0.007 176.076 176.117 -0.079 0.000 1.017 250 I CA -0.282 61.080 61.300 0.105 0.000 1.098 250 I CB 1.735 39.841 38.000 0.176 0.000 1.279 250 I HN 0.724 nan 8.210 nan 0.000 0.437 251 T N 1.984 116.422 114.554 -0.193 0.000 2.909 251 T HA 0.759 5.119 4.350 0.017 0.000 0.299 251 T C -0.064 174.103 174.700 -0.889 0.000 1.073 251 T CA -0.282 61.512 62.100 -0.510 0.000 0.999 251 T CB 1.799 70.193 68.868 -0.790 0.000 1.098 251 T HN 0.915 nan 8.240 nan 0.000 0.477 252 G N 2.264 110.470 108.800 -0.991 0.000 5.284 252 G HA2 0.350 4.320 3.960 0.017 0.000 0.236 252 G HA3 0.350 4.320 3.960 0.017 0.000 0.236 252 G C -0.082 174.412 174.900 -0.677 0.000 0.870 252 G CA 0.051 44.270 45.100 -1.469 0.000 0.724 252 G HN 0.863 nan 8.290 nan 0.000 0.336 253 V N 1.495 121.068 119.914 -0.568 0.000 2.585 253 V HA 0.311 4.441 4.120 0.017 0.000 0.296 253 V C -0.922 174.986 176.094 -0.310 0.000 1.035 253 V CA -1.189 60.835 62.300 -0.460 0.000 1.084 253 V CB 1.813 33.189 31.823 -0.745 0.000 0.953 253 V HN 0.122 nan 8.190 nan 0.000 0.483 254 P HA -0.044 nan 4.420 nan 0.000 0.225 254 P C 0.582 177.839 177.300 -0.072 0.000 1.148 254 P CA 0.702 63.735 63.100 -0.113 0.000 0.779 254 P CB 0.074 31.730 31.700 -0.075 0.000 0.780 255 S N 0.599 116.257 115.700 -0.070 0.000 2.498 255 S HA -0.027 4.453 4.470 0.017 0.000 0.281 255 S C 1.368 175.987 174.600 0.032 0.000 1.265 255 S CA -0.186 58.017 58.200 0.004 0.000 1.071 255 S CB -0.158 63.079 63.200 0.062 0.000 0.894 255 S HN 0.085 nan 8.310 nan 0.000 0.491 256 E N 2.954 123.169 120.200 0.026 0.000 2.409 256 E HA -0.100 4.260 4.350 0.017 0.000 0.198 256 E C 0.542 177.171 176.600 0.048 0.000 1.024 256 E CA 0.564 56.982 56.400 0.030 0.000 0.861 256 E CB -0.049 29.663 29.700 0.019 0.000 0.788 256 E HN 0.826 nan 8.360 nan 0.000 0.521 257 N N -0.524 118.214 118.700 0.063 0.000 2.598 257 N HA -0.033 4.717 4.740 0.017 0.000 0.309 257 N C -0.765 174.796 175.510 0.084 0.000 1.645 257 N CA -0.333 52.752 53.050 0.057 0.000 0.936 257 N CB -0.156 38.352 38.487 0.034 0.000 1.323 257 N HN -0.037 nan 8.380 nan 0.000 0.497 258 Y N 2.379 122.669 120.300 -0.017 0.000 2.352 258 Y HA 0.430 4.987 4.550 0.011 0.000 0.326 258 Y C -0.606 175.290 175.900 -0.007 0.000 1.166 258 Y CA -0.463 57.625 58.100 -0.020 0.000 1.182 258 Y CB 1.115 39.545 38.460 -0.050 0.000 1.216 258 Y HN 0.097 nan 8.280 nan 0.000 0.474 259 K N 5.291 125.229 120.400 -0.771 0.000 2.613 259 K HA 0.305 4.635 4.320 0.017 0.000 0.248 259 K C -1.776 174.460 176.600 -0.606 0.000 0.959 259 K CA -0.527 55.481 56.287 -0.466 0.000 0.855 259 K CB 0.813 33.134 32.500 -0.299 0.000 1.143 259 K HN 0.440 nan 8.250 nan 0.000 0.437 260 F N 4.444 124.163 119.950 -0.385 0.000 2.368 260 F HA 0.386 4.921 4.527 0.013 0.000 0.362 260 F C -2.073 173.552 175.800 -0.291 0.000 1.137 260 F CA -2.536 55.307 58.000 -0.262 0.000 1.161 260 F CB 0.609 39.572 39.000 -0.061 0.000 1.265 260 F HN 0.460 nan 8.300 nan 0.000 0.530 261 P HA -0.079 nan 4.420 nan 0.000 0.255 261 P C 0.654 177.529 177.300 -0.707 0.000 1.161 261 P CA 0.715 63.275 63.100 -0.901 0.000 0.768 261 P CB 0.402 31.243 31.700 -1.432 0.000 0.746 262 T N 1.549 115.915 114.554 -0.313 0.000 3.025 262 T HA -0.144 4.216 4.350 0.017 0.000 0.270 262 T C 1.198 175.841 174.700 -0.094 0.000 1.126 262 T CA 1.276 63.290 62.100 -0.143 0.000 1.105 262 T CB -0.324 68.489 68.868 -0.093 0.000 0.884 262 T HN 0.478 nan 8.240 nan 0.000 0.522 263 E N 0.546 120.682 120.200 -0.107 0.000 2.150 263 E HA -0.032 4.328 4.350 0.017 0.000 0.193 263 E C 1.608 178.289 176.600 0.136 0.000 0.985 263 E CA 0.909 57.323 56.400 0.024 0.000 0.814 263 E CB -0.487 29.248 29.700 0.059 0.000 0.752 263 E HN 0.696 nan 8.360 nan 0.000 0.466 264 Y N 0.669 120.844 120.300 -0.208 0.000 2.181 264 Y HA -0.104 4.455 4.550 0.014 0.000 0.288 264 Y C 0.836 176.716 175.900 -0.033 0.000 1.146 264 Y CA -0.507 57.476 58.100 -0.196 0.000 1.164 264 Y CB 0.006 38.164 38.460 -0.504 0.000 0.982 264 Y HN -0.028 nan 8.280 nan 0.000 0.515 265 I N 2.504 123.187 120.570 0.188 0.000 2.752 265 I HA -0.100 4.080 4.170 0.017 0.000 0.289 265 I C 0.366 176.552 176.117 0.115 0.000 1.197 265 I CA 0.301 61.726 61.300 0.209 0.000 1.432 265 I CB 0.220 38.319 38.000 0.165 0.000 1.359 265 I HN 0.075 nan 8.210 nan 0.000 0.571 266 K N 4.873 125.339 120.400 0.109 0.000 2.098 266 K HA 0.226 4.556 4.320 0.017 0.000 0.257 266 K C -0.222 176.410 176.600 0.053 0.000 0.999 266 K CA -0.455 55.871 56.287 0.065 0.000 0.924 266 K CB 0.653 33.188 32.500 0.059 0.000 1.028 266 K HN 0.315 nan 8.250 nan 0.000 0.466 267 E N 0.661 120.882 120.200 0.035 0.000 2.415 267 E HA 0.224 4.584 4.350 0.017 0.000 0.263 267 E C 0.736 177.356 176.600 0.033 0.000 0.995 267 E CA 1.683 58.099 56.400 0.027 0.000 0.915 267 E CB 0.395 30.106 29.700 0.018 0.000 0.951 267 E HN 0.727 nan 8.360 nan 0.000 0.449 268 G N 2.090 110.909 108.800 0.032 0.000 2.179 268 G HA2 -0.294 3.676 3.960 0.017 0.000 0.260 268 G HA3 -0.294 3.676 3.960 0.017 0.000 0.260 268 G C 0.473 175.405 174.900 0.052 0.000 0.977 268 G CA 0.036 45.159 45.100 0.037 0.000 0.641 268 G HN 0.837 nan 8.290 nan 0.000 0.533 269 A N -0.041 122.816 122.820 0.062 0.000 2.477 269 A HA 0.579 4.909 4.320 0.017 0.000 0.246 269 A C 0.658 178.297 177.584 0.091 0.000 1.078 269 A CA 0.530 52.620 52.037 0.087 0.000 0.770 269 A CB 0.731 19.799 19.000 0.113 0.000 1.011 269 A HN 1.169 nan 8.150 nan 0.000 0.494 270 V N 2.828 122.809 119.914 0.111 0.000 2.406 270 V HA 0.199 4.329 4.120 0.017 0.000 0.272 270 V C 0.072 176.262 176.094 0.160 0.000 1.043 270 V CA -0.467 61.908 62.300 0.125 0.000 0.915 270 V CB 0.429 32.329 31.823 0.130 0.000 0.988 270 V HN 0.943 nan 8.190 nan 0.000 0.466 271 C N 6.835 126.233 119.300 0.164 0.000 2.329 271 C HA 0.774 5.244 4.460 0.017 0.000 0.329 271 C C -0.051 175.136 174.990 0.329 0.000 1.275 271 C CA -0.615 58.541 59.018 0.230 0.000 1.726 271 C CB 0.178 27.851 27.740 -0.112 0.000 2.291 271 C HN 0.711 nan 8.230 nan 0.000 0.514 272 I N 3.400 124.221 120.570 0.418 0.000 2.619 272 I HA 0.424 4.604 4.170 0.017 0.000 0.292 272 I C -0.481 175.873 176.117 0.395 0.000 1.100 272 I CA -0.129 61.376 61.300 0.341 0.000 1.043 272 I CB 1.783 39.922 38.000 0.231 0.000 1.239 272 I HN 0.636 nan 8.210 nan 0.000 0.420 273 N N 3.914 122.803 118.700 0.315 0.000 2.296 273 N HA 0.471 5.221 4.740 0.017 0.000 0.294 273 N C -0.282 175.299 175.510 0.117 0.000 1.033 273 N CA -0.702 52.434 53.050 0.143 0.000 0.839 273 N CB 1.231 39.842 38.487 0.208 0.000 1.395 273 N HN 0.499 nan 8.380 nan 0.000 0.479 274 F N 1.437 121.396 119.950 0.015 0.000 2.724 274 F HA 0.643 5.180 4.527 0.017 0.000 0.306 274 F C 0.642 176.430 175.800 -0.020 0.000 1.100 274 F CA -0.740 57.261 58.000 -0.000 0.000 1.255 274 F CB -0.208 38.783 39.000 -0.015 0.000 1.072 274 F HN 0.392 nan 8.300 nan 0.000 0.589 275 A N 0.480 123.039 122.820 -0.434 0.000 2.498 275 A HA 0.162 4.492 4.320 0.017 0.000 0.239 275 A C 1.154 178.686 177.584 -0.086 0.000 1.068 275 A CA -0.040 51.826 52.037 -0.285 0.000 0.766 275 A CB -0.191 18.582 19.000 -0.378 0.000 1.003 275 A HN 0.634 nan 8.150 nan 0.000 0.497 276 C N 1.248 120.520 119.300 -0.047 0.000 2.443 276 C HA 0.089 4.559 4.460 0.017 0.000 0.290 276 C C 1.585 176.567 174.990 -0.013 0.000 1.476 276 C CA 1.332 60.335 59.018 -0.025 0.000 1.772 276 C CB -1.754 25.960 27.740 -0.044 0.000 1.714 276 C HN 0.897 nan 8.230 nan 0.000 0.562 277 T N -0.390 114.148 114.554 -0.027 0.000 2.942 277 T HA 0.281 4.641 4.350 0.017 0.000 0.289 277 T C -0.567 174.146 174.700 0.020 0.000 1.044 277 T CA -0.578 61.521 62.100 -0.001 0.000 1.023 277 T CB 0.933 69.796 68.868 -0.009 0.000 1.123 277 T HN 0.298 nan 8.240 nan 0.000 0.512 278 K N 2.652 123.089 120.400 0.061 0.000 2.219 278 K HA 0.187 4.517 4.320 0.017 0.000 0.280 278 K C 0.436 177.104 176.600 0.114 0.000 1.104 278 K CA -0.437 55.919 56.287 0.115 0.000 0.925 278 K CB -0.120 32.460 32.500 0.134 0.000 1.261 278 K HN 0.616 nan 8.250 nan 0.000 0.445 279 N N 3.499 122.251 118.700 0.088 0.000 2.280 279 N HA 0.006 4.756 4.740 0.017 0.000 0.192 279 N C -0.454 175.132 175.510 0.126 0.000 1.109 279 N CA -0.054 53.068 53.050 0.121 0.000 0.855 279 N CB 0.096 38.595 38.487 0.019 0.000 0.974 279 N HN 0.259 nan 8.380 nan 0.000 0.482 280 F N 1.410 121.444 119.950 0.140 0.000 2.399 280 F HA 0.345 4.884 4.527 0.020 0.000 0.334 280 F C 0.549 176.368 175.800 0.032 0.000 1.097 280 F CA -1.362 56.701 58.000 0.105 0.000 1.076 280 F CB 1.157 40.213 39.000 0.094 0.000 1.162 280 F HN -0.051 nan 8.300 nan 0.000 0.495 281 S N 2.309 118.170 115.700 0.268 0.000 2.474 281 S HA 0.062 4.542 4.470 0.017 0.000 0.276 281 S C 0.752 175.351 174.600 -0.002 0.000 1.227 281 S CA -0.869 57.377 58.200 0.076 0.000 1.050 281 S CB 0.717 63.919 63.200 0.002 0.000 0.939 281 S HN 0.705 nan 8.310 nan 0.000 0.490 282 D N 3.514 123.915 120.400 0.002 0.000 2.242 282 D HA -0.321 4.329 4.640 0.017 0.000 0.190 282 D C 1.260 177.507 176.300 -0.088 0.000 1.012 282 D CA 1.899 55.882 54.000 -0.028 0.000 0.875 282 D CB -0.635 40.172 40.800 0.012 0.000 0.922 282 D HN 0.831 nan 8.370 nan 0.000 0.448 283 D N 1.990 122.346 120.400 -0.073 0.000 2.389 283 D HA -0.135 4.515 4.640 0.017 0.000 0.221 283 D C 2.206 178.432 176.300 -0.123 0.000 0.974 283 D CA 1.143 55.095 54.000 -0.079 0.000 0.923 283 D CB -0.609 40.156 40.800 -0.059 0.000 0.892 283 D HN 0.403 nan 8.370 nan 0.000 0.518 284 V N -1.169 118.626 119.914 -0.199 0.000 2.660 284 V HA -0.304 3.826 4.120 0.017 0.000 0.257 284 V C 2.291 178.224 176.094 -0.269 0.000 1.088 284 V CA 1.397 63.531 62.300 -0.277 0.000 1.106 284 V CB -1.073 30.430 31.823 -0.534 0.000 0.686 284 V HN 0.006 nan 8.190 nan 0.000 0.481 285 K N 1.004 121.264 120.400 -0.233 0.000 2.059 285 K HA -0.210 4.120 4.320 0.017 0.000 0.212 285 K C 1.418 177.975 176.600 -0.071 0.000 1.050 285 K CA 2.089 58.301 56.287 -0.126 0.000 0.927 285 K CB -0.167 32.303 32.500 -0.050 0.000 0.714 285 K HN 0.699 nan 8.250 nan 0.000 0.447 286 E N 0.327 120.490 120.200 -0.061 0.000 1.924 286 E HA 0.032 4.392 4.350 0.017 0.000 0.261 286 E C -0.118 176.459 176.600 -0.037 0.000 1.088 286 E CA 0.053 56.431 56.400 -0.036 0.000 0.909 286 E CB 0.463 30.147 29.700 -0.026 0.000 1.112 286 E HN 0.063 nan 8.360 nan 0.000 0.425 287 K N 1.983 122.365 120.400 -0.031 0.000 2.190 287 K HA 0.179 4.509 4.320 0.017 0.000 0.173 287 K C -0.773 175.822 176.600 -0.007 0.000 2.581 287 K CA 0.520 56.797 56.287 -0.017 0.000 1.287 287 K CB -0.645 31.841 32.500 -0.024 0.000 2.848 287 K HN 0.288 nan 8.250 nan 0.000 0.385 288 A N 1.293 124.094 122.820 -0.031 0.000 2.401 288 A HA 0.394 4.724 4.320 0.017 0.000 0.259 288 A C 1.050 178.641 177.584 0.013 0.000 1.103 288 A CA 0.535 52.565 52.037 -0.012 0.000 0.789 288 A CB 0.592 19.551 19.000 -0.069 0.000 1.035 288 A HN 0.494 nan 8.150 nan 0.000 0.491 289 S N 2.422 118.144 115.700 0.036 0.000 2.371 289 S HA 0.104 4.584 4.470 0.017 0.000 0.224 289 S C 0.470 175.103 174.600 0.055 0.000 1.029 289 S CA 0.697 58.921 58.200 0.040 0.000 0.978 289 S CB -0.512 62.713 63.200 0.043 0.000 0.833 289 S HN 0.568 nan 8.310 nan 0.000 0.466 290 L N 0.254 121.523 121.223 0.077 0.000 2.409 290 L HA 0.597 4.947 4.340 0.017 0.000 0.262 290 L C -1.464 175.502 176.870 0.160 0.000 0.992 290 L CA -1.062 53.841 54.840 0.106 0.000 0.817 290 L CB 2.142 44.263 42.059 0.103 0.000 1.350 290 L HN 0.218 nan 8.230 nan 0.000 0.411 291 Y N 2.176 122.469 120.300 -0.011 0.000 2.354 291 Y HA 0.617 5.177 4.550 0.016 0.000 0.330 291 Y C -1.363 174.534 175.900 -0.004 0.000 1.011 291 Y CA -1.158 56.910 58.100 -0.054 0.000 1.099 291 Y CB 1.825 40.213 38.460 -0.119 0.000 1.179 291 Y HN 0.186 nan 8.280 nan 0.000 0.442 292 V N 10.344 130.061 119.914 -0.328 0.000 2.293 292 V HA 0.267 4.396 4.120 0.017 0.000 0.275 292 V C -1.900 173.845 176.094 -0.581 0.000 1.021 292 V CA -1.644 60.439 62.300 -0.362 0.000 0.815 292 V CB 1.352 33.130 31.823 -0.076 0.000 1.025 292 V HN 0.699 nan 8.190 nan 0.000 0.448 293 P HA -0.099 nan 4.420 nan 0.000 0.215 293 P C 0.283 177.546 177.300 -0.062 0.000 1.157 293 P CA 1.458 64.269 63.100 -0.481 0.000 0.874 293 P CB 0.249 31.776 31.700 -0.287 0.000 0.790 294 M N -3.438 116.141 119.600 -0.036 0.000 2.414 294 M HA 0.125 4.615 4.480 0.017 0.000 0.287 294 M C 0.958 177.302 176.300 0.073 0.000 1.181 294 M CA -0.352 54.986 55.300 0.063 0.000 0.933 294 M CB 2.004 34.666 32.600 0.104 0.000 1.732 294 M HN -0.230 nan 8.290 nan 0.000 0.486 295 T N -0.388 114.237 114.554 0.118 0.000 2.612 295 T HA 0.090 4.450 4.350 0.017 0.000 0.259 295 T C 1.581 176.362 174.700 0.134 0.000 1.065 295 T CA 1.388 63.555 62.100 0.111 0.000 1.167 295 T CB -0.917 68.034 68.868 0.138 0.000 0.863 295 T HN 1.015 nan 8.240 nan 0.000 0.407 296 G N 3.351 112.281 108.800 0.217 0.000 2.985 296 G HA2 -0.487 3.483 3.960 0.017 0.000 0.362 296 G HA3 -0.487 3.483 3.960 0.017 0.000 0.362 296 G C 1.397 176.489 174.900 0.319 0.000 1.381 296 G CA 1.499 46.838 45.100 0.398 0.000 1.360 296 G HN 0.580 nan 8.290 nan 0.000 0.810 297 K N 0.524 121.014 120.400 0.150 0.000 2.113 297 K HA -0.050 4.280 4.320 0.017 0.000 0.208 297 K C 2.746 179.324 176.600 -0.035 0.000 1.047 297 K CA 1.621 57.893 56.287 -0.025 0.000 0.928 297 K CB -0.938 31.462 32.500 -0.166 0.000 0.716 297 K HN 0.462 nan 8.250 nan 0.000 0.446 298 V N 1.462 121.367 119.914 -0.016 0.000 2.358 298 V HA -0.190 3.940 4.120 0.017 0.000 0.246 298 V C 2.290 178.341 176.094 -0.071 0.000 1.047 298 V CA 2.103 64.375 62.300 -0.046 0.000 1.035 298 V CB -1.000 30.805 31.823 -0.031 0.000 0.658 298 V HN 0.329 nan 8.190 nan 0.000 0.452 299 T N 0.670 115.226 114.554 0.003 0.000 2.720 299 T HA -0.166 4.194 4.350 0.017 0.000 0.268 299 T C 1.840 176.527 174.700 -0.021 0.000 1.037 299 T CA 1.878 63.983 62.100 0.008 0.000 1.144 299 T CB -0.328 68.609 68.868 0.115 0.000 0.864 299 T HN 0.359 nan 8.240 nan 0.000 0.444 300 I N 1.390 121.960 120.570 -0.001 0.000 2.179 300 I HA -0.198 3.982 4.170 0.017 0.000 0.242 300 I C 2.999 179.008 176.117 -0.179 0.000 1.088 300 I CA 1.193 62.433 61.300 -0.100 0.000 1.357 300 I CB -0.589 37.315 38.000 -0.160 0.000 1.051 300 I HN 0.209 nan 8.210 nan 0.000 0.409 301 A N 0.829 123.540 122.820 -0.182 0.000 1.908 301 A HA -0.228 4.102 4.320 0.017 0.000 0.218 301 A C 2.313 179.712 177.584 -0.308 0.000 1.181 301 A CA 1.661 53.561 52.037 -0.228 0.000 0.627 301 A CB -0.436 18.444 19.000 -0.200 0.000 0.818 301 A HN 0.282 nan 8.150 nan 0.000 0.445 302 M N -0.351 119.050 119.600 -0.331 0.000 2.086 302 M HA -0.075 4.415 4.480 0.017 0.000 0.261 302 M C 2.299 178.452 176.300 -0.245 0.000 1.067 302 M CA 1.580 56.680 55.300 -0.333 0.000 1.116 302 M CB -1.703 30.721 32.600 -0.293 0.000 1.348 302 M HN 0.608 nan 8.290 nan 0.000 0.407 303 L N -0.128 120.974 121.223 -0.201 0.000 2.081 303 L HA -0.229 4.121 4.340 0.017 0.000 0.212 303 L C 2.263 179.013 176.870 -0.200 0.000 1.080 303 L CA 1.359 56.093 54.840 -0.177 0.000 0.754 303 L CB -0.313 41.666 42.059 -0.133 0.000 0.893 303 L HN 0.148 nan 8.230 nan 0.000 0.433 304 L N 0.660 121.734 121.223 -0.247 0.000 2.023 304 L HA -0.155 4.195 4.340 0.017 0.000 0.205 304 L C 3.022 179.806 176.870 -0.144 0.000 1.073 304 L CA 2.262 56.919 54.840 -0.306 0.000 0.745 304 L CB -0.762 41.044 42.059 -0.422 0.000 0.900 304 L HN 0.429 nan 8.230 nan 0.000 0.435 305 R N -1.180 119.238 120.500 -0.136 0.000 2.152 305 R HA -0.149 4.201 4.340 0.017 0.000 0.232 305 R C 1.828 178.072 176.300 -0.093 0.000 1.117 305 R CA 1.582 57.634 56.100 -0.080 0.000 0.981 305 R CB -0.760 29.467 30.300 -0.122 0.000 0.870 305 R HN 0.302 nan 8.270 nan 0.000 0.451 306 N N 1.161 119.775 118.700 -0.143 0.000 2.084 306 N HA -0.168 4.582 4.740 0.017 0.000 0.190 306 N C 1.741 177.179 175.510 -0.121 0.000 1.030 306 N CA 1.778 54.731 53.050 -0.162 0.000 0.849 306 N CB -0.262 38.098 38.487 -0.211 0.000 1.012 306 N HN 0.285 nan 8.380 nan 0.000 0.423 307 M N 0.246 119.790 119.600 -0.092 0.000 2.108 307 M HA -0.135 4.354 4.480 0.017 0.000 0.261 307 M C 1.628 177.918 176.300 -0.017 0.000 1.066 307 M CA 1.354 56.628 55.300 -0.043 0.000 1.107 307 M CB -0.086 32.512 32.600 -0.004 0.000 1.356 307 M HN 0.097 nan 8.290 nan 0.000 0.406 308 L N -0.589 120.641 121.223 0.011 0.000 2.079 308 L HA -0.234 4.116 4.340 0.017 0.000 0.210 308 L C 2.741 179.606 176.870 -0.009 0.000 1.081 308 L CA 1.159 55.998 54.840 -0.002 0.000 0.752 308 L CB -0.773 41.303 42.059 0.029 0.000 0.896 308 L HN 0.332 nan 8.230 nan 0.000 0.433 309 R N 0.044 120.529 120.500 -0.025 0.000 2.073 309 R HA -0.070 4.280 4.340 0.017 0.000 0.229 309 R C 2.290 178.583 176.300 -0.012 0.000 1.120 309 R CA 1.106 57.193 56.100 -0.022 0.000 0.967 309 R CB -0.376 29.889 30.300 -0.058 0.000 0.862 309 R HN 0.367 nan 8.270 nan 0.000 0.436 310 L N 0.215 121.419 121.223 -0.031 0.000 2.012 310 L HA -0.193 4.157 4.340 0.017 0.000 0.210 310 L C 2.516 179.400 176.870 0.024 0.000 1.073 310 L CA 1.190 56.026 54.840 -0.008 0.000 0.748 310 L CB -0.651 41.393 42.059 -0.025 0.000 0.891 310 L HN -0.023 nan 8.230 nan 0.000 0.431 311 V N -0.090 119.832 119.914 0.015 0.000 2.255 311 V HA -0.335 3.795 4.120 0.017 0.000 0.247 311 V C 2.668 178.812 176.094 0.084 0.000 1.051 311 V CA 2.139 64.466 62.300 0.044 0.000 1.018 311 V CB -0.758 31.056 31.823 -0.014 0.000 0.641 311 V HN 0.476 nan 8.190 nan 0.000 0.445 312 R N 0.185 120.728 120.500 0.071 0.000 2.105 312 R HA -0.212 4.138 4.340 0.017 0.000 0.239 312 R C 2.140 178.487 176.300 0.078 0.000 1.135 312 R CA 1.997 58.148 56.100 0.084 0.000 0.967 312 R CB -0.280 30.060 30.300 0.067 0.000 0.861 312 R HN 0.525 nan 8.270 nan 0.000 0.442 313 N N -0.045 118.695 118.700 0.067 0.000 2.188 313 N HA -0.112 4.638 4.740 0.017 0.000 0.184 313 N C 1.708 177.262 175.510 0.073 0.000 1.018 313 N CA 1.256 54.349 53.050 0.071 0.000 0.858 313 N CB -0.192 38.336 38.487 0.068 0.000 0.989 313 N HN 0.041 nan 8.380 nan 0.000 0.426 314 V N 0.864 120.824 119.914 0.076 0.000 2.343 314 V HA -0.171 3.959 4.120 0.017 0.000 0.247 314 V C 2.188 178.331 176.094 0.082 0.000 1.051 314 V CA 1.526 63.873 62.300 0.079 0.000 1.036 314 V CB -0.461 31.414 31.823 0.087 0.000 0.654 314 V HN 0.202 nan 8.190 nan 0.000 0.451 315 E N -0.077 120.181 120.200 0.096 0.000 2.106 315 E HA -0.172 4.188 4.350 0.017 0.000 0.192 315 E C 1.890 178.530 176.600 0.066 0.000 0.984 315 E CA 0.782 57.237 56.400 0.091 0.000 0.806 315 E CB -0.314 29.455 29.700 0.115 0.000 0.750 315 E HN 0.414 nan 8.360 nan 0.000 0.458 316 L N 0.132 121.395 121.223 0.067 0.000 2.201 316 L HA -0.041 4.309 4.340 0.017 0.000 0.212 316 L C 1.561 178.461 176.870 0.050 0.000 1.105 316 L CA 1.786 56.660 54.840 0.057 0.000 0.775 316 L CB -0.255 41.844 42.059 0.065 0.000 0.913 316 L HN 0.140 nan 8.230 nan 0.000 0.440 317 S N -2.786 112.946 115.700 0.053 0.000 2.575 317 S HA 0.215 4.695 4.470 0.017 0.000 0.237 317 S C 1.746 176.371 174.600 0.041 0.000 0.975 317 S CA 0.198 58.425 58.200 0.046 0.000 0.960 317 S CB -0.193 63.038 63.200 0.051 0.000 0.822 317 S HN 0.361 nan 8.310 nan 0.000 0.472 318 K N 0.447 120.871 120.400 0.041 0.000 2.280 318 K HA 0.360 4.690 4.320 0.017 0.000 0.202 318 K C 0.948 177.563 176.600 0.025 0.000 1.047 318 K CA 1.647 57.955 56.287 0.035 0.000 0.942 318 K CB -1.131 31.389 32.500 0.034 0.000 0.739 318 K HN 1.013 nan 8.250 nan 0.000 0.457 319 E N 0.000 120.214 120.200 0.023 0.000 2.725 319 E HA 0.000 4.360 4.350 0.017 0.000 0.291 319 E CA 0.000 56.410 56.400 0.017 0.000 0.976 319 E CB 0.000 29.707 29.700 0.012 0.000 0.812 319 E HN 0.000 nan 8.360 nan 0.000 0.440