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 2fg6_1_D DATA FIRST_RESID -3 DATA SEQUENCE RGSHMKKFTC VQDIGDLKSA LAESFEIKKD RFKYVELGRN KTLLMIFFNS DATA SEQUENCE SLRTRLSTQK AALNLGMNVI VLDINQGAWK LETERGVIMD GDKPEHLLEA DATA SEQUENCE IPVMGCYCDI IGVRSFARFE NREYDYNEVI INQFIQHSGR PVFSMEAATR DATA SEQUENCE HPLQSFADLI TIEEYKKTAR PKVVMTWAPH PRPLPQAVPN SFAEWMNATD DATA SEQUENCE YEFVITHPEG YELDPKFVGN ARVEYDQMKA FEGADFIYAK NWAAYLGDNY DATA SEQUENCE GQILSTDRNW TVGDRQMAVT NNAYFMHCLP VRRNMIVTDD VIESPQSIVI DATA SEQUENCE PEAANREISA TVVLKRLLEN LP 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 R HA 0.000 nan 4.340 nan 0.000 0.208 -3 R C 0.000 176.290 176.300 -0.017 0.000 0.893 -3 R CA 0.000 56.080 56.100 -0.034 0.000 0.921 -3 R CB 0.000 30.273 30.300 -0.045 0.000 0.687 -2 G N -0.504 108.296 108.800 -0.001 0.000 3.212 -2 G HA2 0.445 4.406 3.960 0.002 0.000 0.188 -2 G HA3 0.445 4.406 3.960 0.002 0.000 0.188 -2 G C -0.783 174.153 174.900 0.060 0.000 1.254 -2 G CA -0.057 45.062 45.100 0.031 0.000 0.957 -2 G HN 0.477 nan 8.290 nan 0.000 0.596 -1 S N -0.897 114.879 115.700 0.127 0.000 2.474 -1 S HA 0.336 4.807 4.470 0.002 0.000 0.224 -1 S C -0.930 173.734 174.600 0.107 0.000 1.209 -1 S CA -0.454 57.801 58.200 0.091 0.000 1.212 -1 S CB 0.051 63.274 63.200 0.039 0.000 1.137 -1 S HN 0.453 nan 8.310 nan 0.000 0.446 0 H N 1.763 120.831 119.070 -0.003 0.000 2.360 0 H HA 0.409 4.966 4.556 0.002 0.000 0.233 0 H C -0.350 174.986 175.328 0.013 0.000 1.473 0 H CA -0.327 55.722 56.048 0.003 0.000 1.352 0 H CB 0.523 30.287 29.762 0.003 0.000 1.493 0 H HN 0.528 nan 8.280 nan 0.000 0.533 1 M N 2.508 122.144 119.600 0.060 0.000 2.220 1 M HA 0.090 4.571 4.480 0.002 0.000 0.343 1 M C 0.172 176.515 176.300 0.071 0.000 1.470 1 M CA 0.405 55.746 55.300 0.069 0.000 1.161 1 M CB 0.199 32.824 32.600 0.041 0.000 1.737 1 M HN 0.425 nan 8.290 nan 0.000 0.464 2 K N 3.902 124.359 120.400 0.096 0.000 2.354 2 K HA 0.147 4.468 4.320 0.002 0.000 0.194 2 K C -0.217 176.452 176.600 0.114 0.000 1.038 2 K CA 0.346 56.687 56.287 0.091 0.000 1.052 2 K CB 0.489 33.039 32.500 0.083 0.000 0.861 2 K HN 0.661 nan 8.250 nan 0.000 0.535 3 K N -0.791 119.698 120.400 0.149 0.000 2.680 3 K HA 0.270 4.592 4.320 0.002 0.000 0.295 3 K C -1.785 175.002 176.600 0.312 0.000 1.052 3 K CA -0.920 55.488 56.287 0.202 0.000 0.863 3 K CB 0.936 33.524 32.500 0.146 0.000 1.549 3 K HN -0.114 nan 8.250 nan 0.000 0.391 4 F N 1.805 121.844 119.950 0.149 0.000 3.167 4 F HA 0.270 4.797 4.527 0.001 0.000 0.389 4 F C -0.168 175.744 175.800 0.186 0.000 1.233 4 F CA -0.033 58.068 58.000 0.168 0.000 1.238 4 F CB 1.307 40.421 39.000 0.189 0.000 1.971 4 F HN 0.785 nan 8.300 nan 0.000 0.651 5 T N -1.317 113.121 114.554 -0.194 0.000 3.019 5 T HA 0.287 4.639 4.350 0.002 0.000 0.247 5 T C 0.675 175.237 174.700 -0.231 0.000 0.992 5 T CA 0.792 62.782 62.100 -0.183 0.000 1.036 5 T CB -0.215 68.621 68.868 -0.054 0.000 1.063 5 T HN 0.565 nan 8.240 nan 0.000 0.476 6 C N -0.401 118.773 119.300 -0.209 0.000 2.971 6 C HA 0.841 5.303 4.460 0.002 0.000 0.310 6 C C 1.778 176.673 174.990 -0.157 0.000 1.285 6 C CA -0.625 58.331 59.018 -0.103 0.000 1.593 6 C CB 1.134 28.842 27.740 -0.053 0.000 2.076 6 C HN 0.093 nan 8.230 nan 0.000 0.472 7 V N 1.348 121.109 119.914 -0.254 0.000 2.546 7 V HA -0.241 3.880 4.120 0.002 0.000 0.254 7 V C 2.429 178.203 176.094 -0.533 0.000 1.076 7 V CA 2.642 64.436 62.300 -0.844 0.000 1.087 7 V CB -0.706 30.128 31.823 -1.650 0.000 0.674 7 V HN 1.008 nan 8.190 nan 0.000 0.470 8 Q N -0.020 119.590 119.800 -0.316 0.000 2.135 8 Q HA -0.194 4.147 4.340 0.002 0.000 0.204 8 Q C 1.951 177.880 176.000 -0.118 0.000 0.981 8 Q CA 2.207 57.885 55.803 -0.209 0.000 0.856 8 Q CB -0.448 28.206 28.738 -0.141 0.000 0.902 8 Q HN 0.703 nan 8.270 nan 0.000 0.425 9 D N -0.416 119.959 120.400 -0.042 0.000 2.218 9 D HA -0.129 4.512 4.640 0.002 0.000 0.204 9 D C 1.524 177.911 176.300 0.145 0.000 0.976 9 D CA 0.687 54.742 54.000 0.092 0.000 0.853 9 D CB 0.008 40.930 40.800 0.204 0.000 0.939 9 D HN 0.219 nan 8.370 nan 0.000 0.481 10 I N 0.268 120.911 120.570 0.121 0.000 2.761 10 I HA 0.012 4.183 4.170 0.002 0.000 0.261 10 I C 1.417 177.497 176.117 -0.063 0.000 1.198 10 I CA 0.876 62.215 61.300 0.064 0.000 1.482 10 I CB -0.400 37.591 38.000 -0.014 0.000 1.100 10 I HN 0.113 nan 8.210 nan 0.000 0.445 11 G N 0.360 109.094 108.800 -0.109 0.000 2.539 11 G HA2 -0.387 3.574 3.960 0.002 0.000 0.256 11 G HA3 -0.387 3.574 3.960 0.002 0.000 0.256 11 G C -0.138 174.674 174.900 -0.146 0.000 1.233 11 G CA 0.105 45.140 45.100 -0.109 0.000 0.936 11 G HN 0.523 nan 8.290 nan 0.000 0.571 12 D N 0.816 121.156 120.400 -0.100 0.000 2.502 12 D HA 0.214 4.856 4.640 0.002 0.000 0.249 12 D C 1.905 178.143 176.300 -0.103 0.000 1.188 12 D CA 0.471 54.413 54.000 -0.095 0.000 0.890 12 D CB 0.105 40.873 40.800 -0.054 0.000 1.140 12 D HN 0.481 nan 8.370 nan 0.000 0.505 13 L N 3.676 124.818 121.223 -0.135 0.000 2.275 13 L HA -0.114 4.227 4.340 0.002 0.000 0.215 13 L C 2.364 179.217 176.870 -0.027 0.000 1.119 13 L CA 0.789 55.556 54.840 -0.121 0.000 0.790 13 L CB -0.347 41.615 42.059 -0.162 0.000 0.919 13 L HN 0.551 nan 8.230 nan 0.000 0.443 14 K N 0.464 120.854 120.400 -0.017 0.000 2.031 14 K HA -0.159 4.163 4.320 0.002 0.000 0.205 14 K C 2.318 178.950 176.600 0.053 0.000 1.049 14 K CA 1.746 58.048 56.287 0.026 0.000 0.939 14 K CB 0.049 32.555 32.500 0.010 0.000 0.717 14 K HN 0.312 nan 8.250 nan 0.000 0.438 15 S N 0.139 115.858 115.700 0.031 0.000 2.414 15 S HA 0.024 4.495 4.470 0.002 0.000 0.227 15 S C 2.177 176.815 174.600 0.064 0.000 1.022 15 S CA 0.611 58.837 58.200 0.043 0.000 0.958 15 S CB -0.045 63.167 63.200 0.021 0.000 0.797 15 S HN 0.385 nan 8.310 nan 0.000 0.493 16 A N 2.070 124.924 122.820 0.058 0.000 1.930 16 A HA 0.225 4.546 4.320 0.002 0.000 0.217 16 A C 2.235 179.944 177.584 0.208 0.000 1.175 16 A CA 1.099 53.204 52.037 0.112 0.000 0.627 16 A CB -0.785 18.224 19.000 0.015 0.000 0.815 16 A HN 0.522 nan 8.150 nan 0.000 0.443 17 L N -0.934 120.405 121.223 0.194 0.000 2.217 17 L HA -0.123 4.218 4.340 0.002 0.000 0.211 17 L C 2.986 180.045 176.870 0.314 0.000 1.107 17 L CA 0.666 55.664 54.840 0.264 0.000 0.783 17 L CB -0.460 41.786 42.059 0.313 0.000 0.919 17 L HN 0.464 nan 8.230 nan 0.000 0.442 18 A N 0.378 123.332 122.820 0.223 0.000 1.841 18 A HA -0.199 4.122 4.320 0.002 0.000 0.214 18 A C 2.131 179.813 177.584 0.162 0.000 1.195 18 A CA 1.438 53.598 52.037 0.204 0.000 0.611 18 A CB -0.468 18.604 19.000 0.121 0.000 0.835 18 A HN 0.399 nan 8.150 nan 0.000 0.443 19 E N 0.208 120.462 120.200 0.090 0.000 2.130 19 E HA -0.162 4.189 4.350 0.002 0.000 0.196 19 E C 2.306 178.893 176.600 -0.021 0.000 0.998 19 E CA 1.328 57.743 56.400 0.024 0.000 0.806 19 E CB -0.250 29.430 29.700 -0.033 0.000 0.738 19 E HN 0.566 nan 8.360 nan 0.000 0.459 20 S N 0.766 116.437 115.700 -0.048 0.000 2.365 20 S HA -0.166 4.306 4.470 0.002 0.000 0.221 20 S C 1.712 176.163 174.600 -0.249 0.000 1.037 20 S CA 1.368 59.423 58.200 -0.242 0.000 1.060 20 S CB -0.460 62.520 63.200 -0.367 0.000 0.974 20 S HN 0.227 nan 8.310 nan 0.000 0.427 21 F N 1.698 121.651 119.950 0.004 0.000 2.365 21 F HA -0.022 4.508 4.527 0.005 0.000 0.300 21 F C 2.467 178.273 175.800 0.010 0.000 1.090 21 F CA 0.862 58.866 58.000 0.007 0.000 1.408 21 F CB -0.272 38.740 39.000 0.021 0.000 1.060 21 F HN 0.295 nan 8.300 nan 0.000 0.534 22 E N 1.156 121.456 120.200 0.167 0.000 2.031 22 E HA -0.207 4.144 4.350 0.002 0.000 0.193 22 E C 2.213 178.869 176.600 0.094 0.000 0.994 22 E CA 1.524 58.001 56.400 0.128 0.000 0.800 22 E CB -0.214 29.560 29.700 0.123 0.000 0.752 22 E HN 0.414 nan 8.360 nan 0.000 0.447 23 I N 0.774 121.368 120.570 0.040 0.000 2.614 23 I HA -0.206 3.966 4.170 0.002 0.000 0.258 23 I C 2.390 178.491 176.117 -0.027 0.000 1.189 23 I CA 0.737 62.040 61.300 0.004 0.000 1.462 23 I CB -0.177 37.773 38.000 -0.084 0.000 1.092 23 I HN 0.057 nan 8.210 nan 0.000 0.442 24 K N 0.860 121.245 120.400 -0.025 0.000 2.097 24 K HA -0.188 4.134 4.320 0.002 0.000 0.206 24 K C 2.099 178.721 176.600 0.035 0.000 1.049 24 K CA 1.267 57.546 56.287 -0.014 0.000 0.933 24 K CB 0.004 32.514 32.500 0.017 0.000 0.717 24 K HN 0.079 nan 8.250 nan 0.000 0.442 25 K N 0.850 121.289 120.400 0.066 0.000 2.005 25 K HA -0.056 4.265 4.320 0.002 0.000 0.206 25 K C 0.621 177.258 176.600 0.062 0.000 1.044 25 K CA 1.023 57.350 56.287 0.068 0.000 0.942 25 K CB 0.139 32.685 32.500 0.077 0.000 0.727 25 K HN -0.065 nan 8.250 nan 0.000 0.439 26 D N -0.071 120.368 120.400 0.065 0.000 2.479 26 D HA 0.094 4.735 4.640 0.002 0.000 0.247 26 D C 0.538 176.881 176.300 0.071 0.000 1.119 26 D CA -0.116 53.929 54.000 0.074 0.000 0.922 26 D CB 0.671 41.508 40.800 0.061 0.000 1.014 26 D HN -0.132 nan 8.370 nan 0.000 0.510 27 R N 1.982 122.515 120.500 0.055 0.000 2.094 27 R HA -0.102 4.240 4.340 0.002 0.000 0.239 27 R C 1.068 177.240 176.300 -0.213 0.000 1.137 27 R CA 1.599 57.639 56.100 -0.100 0.000 0.943 27 R CB -0.415 29.791 30.300 -0.156 0.000 0.850 27 R HN 0.315 nan 8.270 nan 0.000 0.433 28 F N 0.656 120.621 119.950 0.025 0.000 2.664 28 F HA 0.279 4.808 4.527 0.002 0.000 0.301 28 F C 1.624 177.430 175.800 0.011 0.000 1.126 28 F CA -0.122 57.893 58.000 0.024 0.000 1.373 28 F CB -0.117 38.886 39.000 0.005 0.000 1.042 28 F HN 0.030 nan 8.300 nan 0.000 0.535 29 K N 0.068 120.538 120.400 0.117 0.000 2.218 29 K HA -0.212 4.110 4.320 0.002 0.000 0.205 29 K C 0.366 176.795 176.600 -0.284 0.000 1.046 29 K CA 1.708 57.946 56.287 -0.081 0.000 0.933 29 K CB -0.102 32.325 32.500 -0.122 0.000 0.728 29 K HN 0.353 nan 8.250 nan 0.000 0.454 30 Y N -1.261 119.046 120.300 0.012 0.000 2.696 30 Y HA 0.122 4.673 4.550 0.002 0.000 0.260 30 Y C 0.938 176.847 175.900 0.015 0.000 1.165 30 Y CA -0.493 57.607 58.100 0.001 0.000 1.189 30 Y CB 0.669 39.110 38.460 -0.032 0.000 1.180 30 Y HN -0.183 nan 8.280 nan 0.000 0.538 31 V N 0.560 120.569 119.914 0.159 0.000 3.244 31 V HA -0.205 3.917 4.120 0.002 0.000 0.273 31 V C 1.470 177.628 176.094 0.106 0.000 1.180 31 V CA 1.958 64.355 62.300 0.161 0.000 1.182 31 V CB 0.001 31.976 31.823 0.253 0.000 0.796 31 V HN 0.396 nan 8.190 nan 0.000 0.543 32 E N -1.204 119.045 120.200 0.083 0.000 2.447 32 E HA 0.072 4.423 4.350 0.002 0.000 0.204 32 E C 1.727 178.362 176.600 0.059 0.000 0.977 32 E CA 0.146 56.580 56.400 0.056 0.000 0.950 32 E CB 0.266 29.985 29.700 0.031 0.000 0.975 32 E HN 0.524 nan 8.360 nan 0.000 0.496 33 L N 0.912 122.187 121.223 0.087 0.000 2.012 33 L HA -0.036 4.306 4.340 0.002 0.000 0.210 33 L C 1.820 178.717 176.870 0.045 0.000 1.073 33 L CA 2.240 57.126 54.840 0.078 0.000 0.748 33 L CB -0.768 41.361 42.059 0.117 0.000 0.891 33 L HN 0.123 nan 8.230 nan 0.000 0.431 34 G N -0.873 107.952 108.800 0.040 0.000 3.181 34 G HA2 -0.025 3.936 3.960 0.002 0.000 0.219 34 G HA3 -0.025 3.936 3.960 0.002 0.000 0.219 34 G C 0.705 175.624 174.900 0.033 0.000 1.182 34 G CA -0.366 44.750 45.100 0.026 0.000 0.791 34 G HN 0.337 nan 8.290 nan 0.000 0.537 35 R N 0.997 121.519 120.500 0.037 0.000 2.502 35 R HA -0.036 4.305 4.340 0.002 0.000 0.292 35 R C 0.278 176.597 176.300 0.031 0.000 0.998 35 R CA 0.172 56.293 56.100 0.034 0.000 1.056 35 R CB -0.048 30.271 30.300 0.032 0.000 0.939 35 R HN 0.241 nan 8.270 nan 0.000 0.411 36 N N 1.968 120.687 118.700 0.032 0.000 2.741 36 N HA -0.163 4.579 4.740 0.002 0.000 0.250 36 N C -1.352 174.180 175.510 0.035 0.000 1.115 36 N CA 1.219 54.288 53.050 0.032 0.000 0.724 36 N CB -0.388 38.116 38.487 0.028 0.000 1.090 36 N HN 0.564 nan 8.380 nan 0.000 0.558 37 K N 0.884 121.306 120.400 0.036 0.000 2.292 37 K HA 0.454 4.776 4.320 0.002 0.000 0.257 37 K C -0.019 176.609 176.600 0.046 0.000 0.940 37 K CA -0.246 56.065 56.287 0.038 0.000 0.811 37 K CB 1.655 34.173 32.500 0.029 0.000 1.120 37 K HN -0.078 nan 8.250 nan 0.000 0.428 38 T N 2.711 117.299 114.554 0.057 0.000 2.758 38 T HA 0.343 4.694 4.350 0.002 0.000 0.285 38 T C -0.342 174.406 174.700 0.081 0.000 0.981 38 T CA -0.661 61.480 62.100 0.068 0.000 0.965 38 T CB 0.851 69.766 68.868 0.078 0.000 0.927 38 T HN 0.291 nan 8.240 nan 0.000 0.448 39 L N 4.733 126.007 121.223 0.084 0.000 2.272 39 L HA 0.648 4.990 4.340 0.002 0.000 0.289 39 L C -0.996 175.939 176.870 0.108 0.000 1.032 39 L CA -0.908 53.999 54.840 0.111 0.000 0.810 39 L CB 0.835 42.965 42.059 0.120 0.000 1.205 39 L HN 0.524 nan 8.230 nan 0.000 0.422 40 L N 6.375 127.660 121.223 0.103 0.000 2.262 40 L HA 0.519 4.860 4.340 0.002 0.000 0.288 40 L C -0.642 176.230 176.870 0.004 0.000 1.035 40 L CA -0.025 54.857 54.840 0.069 0.000 0.820 40 L CB 0.850 42.956 42.059 0.080 0.000 1.204 40 L HN 0.703 nan 8.230 nan 0.000 0.424 41 M N 6.532 126.134 119.600 0.005 0.000 2.080 41 M HA 0.427 4.909 4.480 0.002 0.000 0.350 41 M C -0.792 175.411 176.300 -0.161 0.000 1.173 41 M CA 0.075 55.310 55.300 -0.109 0.000 1.052 41 M CB 0.857 33.495 32.600 0.064 0.000 1.577 41 M HN 0.458 nan 8.290 nan 0.000 0.455 42 I N 3.654 123.991 120.570 -0.388 0.000 2.378 42 I HA 0.409 4.580 4.170 0.002 0.000 0.291 42 I C -1.152 174.654 176.117 -0.519 0.000 0.992 42 I CA -0.469 60.630 61.300 -0.334 0.000 1.154 42 I CB 1.165 38.985 38.000 -0.299 0.000 1.315 42 I HN 0.511 nan 8.210 nan 0.000 0.448 43 F N 5.274 125.073 119.950 -0.252 0.000 2.427 43 F HA 0.386 4.914 4.527 0.002 0.000 0.348 43 F C 0.376 175.996 175.800 -0.300 0.000 1.125 43 F CA -0.371 57.505 58.000 -0.206 0.000 0.989 43 F CB 1.188 40.092 39.000 -0.159 0.000 1.165 43 F HN 0.340 nan 8.300 nan 0.000 0.442 44 F N 0.872 120.827 119.950 0.009 0.000 2.698 44 F HA 0.171 4.699 4.527 0.002 0.000 0.295 44 F C 0.538 176.278 175.800 -0.099 0.000 1.124 44 F CA 0.040 58.026 58.000 -0.024 0.000 1.426 44 F CB -0.020 38.966 39.000 -0.023 0.000 1.120 44 F HN 0.346 nan 8.300 nan 0.000 0.583 45 N N -1.855 116.835 118.700 -0.017 0.000 2.577 45 N HA 0.340 5.081 4.740 0.002 0.000 0.285 45 N C -0.664 174.706 175.510 -0.233 0.000 1.309 45 N CA -0.676 52.186 53.050 -0.315 0.000 0.798 45 N CB 1.021 38.875 38.487 -1.055 0.000 1.463 45 N HN -0.309 nan 8.380 nan 0.000 0.518 46 S N -0.192 115.325 115.700 -0.303 0.000 2.589 46 S HA 0.512 4.983 4.470 0.002 0.000 0.265 46 S C -0.265 174.234 174.600 -0.169 0.000 1.342 46 S CA -0.190 57.881 58.200 -0.214 0.000 1.005 46 S CB 0.420 63.530 63.200 -0.151 0.000 0.909 46 S HN 0.485 nan 8.310 nan 0.000 0.555 47 S N 0.549 116.137 115.700 -0.187 0.000 2.579 47 S HA 0.363 4.834 4.470 0.002 0.000 0.290 47 S C -0.405 174.110 174.600 -0.142 0.000 1.123 47 S CA -0.725 57.411 58.200 -0.106 0.000 0.894 47 S CB 0.622 63.795 63.200 -0.045 0.000 1.095 47 S HN 0.584 nan 8.310 nan 0.000 0.450 48 L N 4.052 125.254 121.223 -0.034 0.000 2.777 48 L HA 0.439 4.781 4.340 0.002 0.000 0.172 48 L C 2.077 178.954 176.870 0.011 0.000 1.179 48 L CA 0.518 55.338 54.840 -0.034 0.000 0.859 48 L CB -0.761 41.290 42.059 -0.014 0.000 1.269 48 L HN 0.822 nan 8.230 nan 0.000 0.511 49 R N -0.080 120.452 120.500 0.053 0.000 2.103 49 R HA -0.169 4.173 4.340 0.002 0.000 0.234 49 R C 2.019 178.388 176.300 0.116 0.000 1.132 49 R CA 2.729 58.873 56.100 0.074 0.000 0.925 49 R CB -0.852 29.502 30.300 0.089 0.000 0.842 49 R HN 0.385 nan 8.270 nan 0.000 0.430 50 T N 0.486 115.154 114.554 0.190 0.000 2.778 50 T HA -0.212 4.139 4.350 0.002 0.000 0.269 50 T C 1.703 176.591 174.700 0.314 0.000 1.050 50 T CA 1.623 63.887 62.100 0.272 0.000 1.137 50 T CB -0.221 68.865 68.868 0.363 0.000 0.860 50 T HN 0.304 nan 8.240 nan 0.000 0.468 51 R N 0.138 120.776 120.500 0.230 0.000 2.062 51 R HA -0.020 4.322 4.340 0.002 0.000 0.231 51 R C 2.114 178.474 176.300 0.101 0.000 1.136 51 R CA 1.138 57.321 56.100 0.139 0.000 0.948 51 R CB -0.347 29.818 30.300 -0.226 0.000 0.845 51 R HN 0.204 nan 8.270 nan 0.000 0.430 52 L N 0.940 122.192 121.223 0.047 0.000 2.072 52 L HA -0.080 4.261 4.340 0.002 0.000 0.205 52 L C 2.653 179.549 176.870 0.044 0.000 1.079 52 L CA 2.077 56.938 54.840 0.033 0.000 0.752 52 L CB -0.836 41.230 42.059 0.011 0.000 0.906 52 L HN 0.383 nan 8.230 nan 0.000 0.436 53 S N -2.157 113.573 115.700 0.051 0.000 2.368 53 S HA -0.186 4.285 4.470 0.002 0.000 0.225 53 S C 1.901 176.519 174.600 0.030 0.000 1.030 53 S CA 1.700 59.916 58.200 0.026 0.000 0.999 53 S CB -0.981 62.232 63.200 0.021 0.000 0.844 53 S HN 0.431 nan 8.310 nan 0.000 0.459 54 T N 2.180 116.791 114.554 0.096 0.000 2.962 54 T HA -0.024 4.327 4.350 0.002 0.000 0.270 54 T C 1.940 176.691 174.700 0.086 0.000 1.088 54 T CA 1.379 63.549 62.100 0.115 0.000 1.127 54 T CB -0.259 68.759 68.868 0.250 0.000 0.883 54 T HN 0.572 nan 8.240 nan 0.000 0.493 55 Q N 0.654 120.505 119.800 0.084 0.000 2.033 55 Q HA -0.000 4.341 4.340 0.002 0.000 0.196 55 Q C 2.394 178.410 176.000 0.027 0.000 0.970 55 Q CA 0.944 56.786 55.803 0.065 0.000 0.828 55 Q CB -0.193 28.585 28.738 0.066 0.000 0.895 55 Q HN 0.201 nan 8.270 nan 0.000 0.440 56 K N 1.522 121.930 120.400 0.012 0.000 2.074 56 K HA -0.174 4.147 4.320 0.002 0.000 0.209 56 K C 1.833 178.392 176.600 -0.069 0.000 1.048 56 K CA 1.662 57.940 56.287 -0.014 0.000 0.926 56 K CB -0.566 31.921 32.500 -0.022 0.000 0.713 56 K HN 0.212 nan 8.250 nan 0.000 0.444 57 A N 0.192 122.963 122.820 -0.081 0.000 1.933 57 A HA -0.023 4.298 4.320 0.002 0.000 0.218 57 A C 2.335 179.847 177.584 -0.120 0.000 1.175 57 A CA 1.994 53.949 52.037 -0.136 0.000 0.628 57 A CB -0.930 17.980 19.000 -0.150 0.000 0.814 57 A HN 0.435 nan 8.150 nan 0.000 0.444 58 A N -0.625 122.158 122.820 -0.062 0.000 2.014 58 A HA 0.142 4.463 4.320 0.002 0.000 0.218 58 A C 2.088 179.665 177.584 -0.012 0.000 1.163 58 A CA 1.115 53.130 52.037 -0.036 0.000 0.652 58 A CB -0.422 18.585 19.000 0.012 0.000 0.808 58 A HN 0.461 nan 8.150 nan 0.000 0.449 59 L N -0.393 120.829 121.223 -0.002 0.000 2.072 59 L HA -0.135 4.207 4.340 0.002 0.000 0.205 59 L C 1.991 178.887 176.870 0.043 0.000 1.079 59 L CA 0.819 55.688 54.840 0.049 0.000 0.752 59 L CB -0.599 41.510 42.059 0.084 0.000 0.906 59 L HN 0.310 nan 8.230 nan 0.000 0.436 60 N N 0.521 119.151 118.700 -0.116 0.000 2.258 60 N HA -0.149 4.592 4.740 0.002 0.000 0.187 60 N C 1.447 176.907 175.510 -0.083 0.000 1.012 60 N CA 1.236 54.100 53.050 -0.310 0.000 0.870 60 N CB -0.150 38.080 38.487 -0.430 0.000 0.977 60 N HN 0.366 nan 8.380 nan 0.000 0.434 61 L N -0.906 120.299 121.223 -0.031 0.000 2.700 61 L HA 0.296 4.637 4.340 0.002 0.000 0.234 61 L C 0.962 177.863 176.870 0.052 0.000 1.156 61 L CA -0.191 54.660 54.840 0.019 0.000 0.946 61 L CB -0.166 41.875 42.059 -0.029 0.000 1.216 61 L HN 0.043 nan 8.230 nan 0.000 0.493 62 G N 0.905 109.751 108.800 0.077 0.000 2.283 62 G HA2 -0.311 3.651 3.960 0.002 0.000 0.280 62 G HA3 -0.311 3.651 3.960 0.002 0.000 0.280 62 G C 0.254 175.186 174.900 0.054 0.000 1.029 62 G CA 0.370 45.518 45.100 0.080 0.000 0.840 62 G HN 0.315 nan 8.290 nan 0.000 0.505 63 M N -0.542 119.083 119.600 0.042 0.000 2.267 63 M HA 0.261 4.742 4.480 0.002 0.000 0.303 63 M C 0.776 177.102 176.300 0.043 0.000 1.164 63 M CA -0.336 54.987 55.300 0.037 0.000 1.060 63 M CB 0.681 33.296 32.600 0.026 0.000 1.455 63 M HN 0.230 nan 8.290 nan 0.000 0.483 64 N N -0.241 118.486 118.700 0.045 0.000 2.479 64 N HA 0.411 5.152 4.740 0.002 0.000 0.285 64 N C -1.518 174.025 175.510 0.054 0.000 1.075 64 N CA -0.558 52.520 53.050 0.047 0.000 0.967 64 N CB 1.465 39.980 38.487 0.046 0.000 1.137 64 N HN 0.215 nan 8.380 nan 0.000 0.472 65 V N 3.709 123.655 119.914 0.053 0.000 2.407 65 V HA 0.393 4.514 4.120 0.002 0.000 0.291 65 V C -0.184 175.946 176.094 0.060 0.000 1.018 65 V CA -0.564 61.773 62.300 0.063 0.000 0.842 65 V CB 1.174 33.035 31.823 0.064 0.000 0.996 65 V HN 0.594 nan 8.190 nan 0.000 0.426 66 I N 5.283 125.894 120.570 0.069 0.000 2.382 66 I HA 0.383 4.555 4.170 0.002 0.000 0.285 66 I C -0.497 175.664 176.117 0.073 0.000 1.007 66 I CA -0.678 60.659 61.300 0.062 0.000 1.142 66 I CB 1.932 39.971 38.000 0.065 0.000 1.289 66 I HN 0.290 nan 8.210 nan 0.000 0.453 67 V N 7.277 127.235 119.914 0.073 0.000 2.406 67 V HA 0.331 4.452 4.120 0.002 0.000 0.272 67 V C -0.024 176.117 176.094 0.078 0.000 1.043 67 V CA -0.441 61.925 62.300 0.110 0.000 0.915 67 V CB 1.839 33.727 31.823 0.109 0.000 0.988 67 V HN 0.466 nan 8.190 nan 0.000 0.466 68 L N 4.929 126.209 121.223 0.094 0.000 2.356 68 L HA 0.599 4.940 4.340 0.002 0.000 0.277 68 L C -0.923 175.969 176.870 0.037 0.000 0.996 68 L CA -0.196 54.664 54.840 0.034 0.000 0.822 68 L CB 1.964 44.028 42.059 0.008 0.000 1.256 68 L HN 0.612 nan 8.230 nan 0.000 0.413 69 D N 6.955 127.341 120.400 -0.023 0.000 2.473 69 D HA 0.328 4.970 4.640 0.002 0.000 0.226 69 D C 0.626 176.851 176.300 -0.126 0.000 1.089 69 D CA -0.241 53.724 54.000 -0.059 0.000 0.883 69 D CB 1.562 42.311 40.800 -0.085 0.000 1.029 69 D HN 0.466 nan 8.370 nan 0.000 0.517 70 I N 1.922 122.364 120.570 -0.214 0.000 3.161 70 I HA -0.190 3.982 4.170 0.002 0.000 0.284 70 I C 1.516 177.544 176.117 -0.149 0.000 1.252 70 I CA 0.201 61.369 61.300 -0.221 0.000 1.374 70 I CB 0.280 38.035 38.000 -0.407 0.000 1.359 70 I HN 0.460 nan 8.210 nan 0.000 0.606 71 N N 1.281 119.926 118.700 -0.091 0.000 1.678 71 N HA -0.254 4.488 4.740 0.002 0.000 0.212 71 N C 1.148 176.611 175.510 -0.078 0.000 1.147 71 N CA 1.888 54.908 53.050 -0.050 0.000 4.069 71 N CB -0.804 37.665 38.487 -0.031 0.000 0.680 71 N HN 0.661 nan 8.380 nan 0.000 0.280 72 Q N 0.172 119.914 119.800 -0.097 0.000 1.946 72 Q HA 0.077 4.418 4.340 0.002 0.000 0.199 72 Q C 2.215 178.131 176.000 -0.141 0.000 0.979 72 Q CA 1.890 57.631 55.803 -0.104 0.000 0.834 72 Q CB -0.353 28.326 28.738 -0.098 0.000 0.899 72 Q HN 0.579 nan 8.270 nan 0.000 0.431 73 G N -0.075 108.634 108.800 -0.152 0.000 2.539 73 G HA2 0.266 4.227 3.960 0.002 0.000 0.215 73 G HA3 0.266 4.227 3.960 0.002 0.000 0.215 73 G C 0.437 175.163 174.900 -0.291 0.000 1.141 73 G CA 0.570 45.555 45.100 -0.191 0.000 0.806 73 G HN 0.380 nan 8.290 nan 0.000 0.533 74 A N -0.623 122.040 122.820 -0.261 0.000 2.580 74 A HA 0.715 5.036 4.320 0.002 0.000 0.275 74 A C -1.073 176.291 177.584 -0.368 0.000 1.321 74 A CA -0.917 50.912 52.037 -0.347 0.000 0.924 74 A CB 0.395 19.319 19.000 -0.127 0.000 1.512 74 A HN 0.264 nan 8.150 nan 0.000 0.492 75 W N 0.298 121.603 121.300 0.007 0.000 2.449 75 W HA 0.516 5.178 4.660 0.002 0.000 0.331 75 W C 0.160 176.689 176.519 0.017 0.000 1.119 75 W CA -0.561 56.791 57.345 0.013 0.000 1.240 75 W CB 0.796 30.268 29.460 0.021 0.000 1.251 75 W HN 0.454 nan 8.180 nan 0.000 0.576 76 K N 2.397 122.956 120.400 0.265 0.000 2.448 76 K HA 0.182 4.503 4.320 0.002 0.000 0.278 76 K C -0.374 176.319 176.600 0.154 0.000 1.009 76 K CA -0.151 56.235 56.287 0.165 0.000 0.995 76 K CB 0.343 32.920 32.500 0.127 0.000 0.917 76 K HN 0.297 nan 8.250 nan 0.000 0.481 77 L N 2.193 123.501 121.223 0.141 0.000 2.325 77 L HA 0.234 4.576 4.340 0.002 0.000 0.279 77 L C 0.128 176.993 176.870 -0.008 0.000 1.054 77 L CA -0.785 54.111 54.840 0.094 0.000 0.804 77 L CB 1.284 43.445 42.059 0.170 0.000 1.200 77 L HN 0.554 nan 8.230 nan 0.000 0.436 78 E N 0.699 120.803 120.200 -0.158 0.000 2.081 78 E HA 0.083 4.435 4.350 0.002 0.000 0.281 78 E C 0.513 176.793 176.600 -0.534 0.000 0.986 78 E CA -0.102 56.111 56.400 -0.311 0.000 0.796 78 E CB 1.474 30.960 29.700 -0.357 0.000 1.085 78 E HN 0.553 nan 8.360 nan 0.000 0.398 79 T N 2.483 116.895 114.554 -0.237 0.000 3.014 79 T HA -0.023 4.329 4.350 0.002 0.000 0.263 79 T C 0.371 175.051 174.700 -0.034 0.000 1.078 79 T CA 0.512 62.543 62.100 -0.115 0.000 1.135 79 T CB -0.037 68.833 68.868 0.004 0.000 0.895 79 T HN 0.530 nan 8.240 nan 0.000 0.480 80 E N 1.357 121.533 120.200 -0.041 0.000 2.283 80 E HA 0.276 4.627 4.350 0.002 0.000 0.278 80 E C -0.107 176.636 176.600 0.237 0.000 1.027 80 E CA -0.730 55.713 56.400 0.072 0.000 0.843 80 E CB 0.751 30.465 29.700 0.023 0.000 1.062 80 E HN 0.278 nan 8.360 nan 0.000 0.401 81 R N 2.507 123.139 120.500 0.220 0.000 2.500 81 R HA 0.364 4.705 4.340 0.002 0.000 0.277 81 R C 0.665 177.018 176.300 0.088 0.000 1.026 81 R CA 0.804 57.010 56.100 0.177 0.000 1.058 81 R CB 0.825 31.152 30.300 0.046 0.000 1.078 81 R HN 0.801 nan 8.270 nan 0.000 0.509 82 G N 1.325 110.149 108.800 0.040 0.000 2.253 82 G HA2 -0.271 3.690 3.960 0.002 0.000 0.251 82 G HA3 -0.271 3.690 3.960 0.002 0.000 0.251 82 G C 0.014 174.936 174.900 0.037 0.000 0.998 82 G CA 0.204 45.318 45.100 0.024 0.000 0.621 82 G HN 0.509 nan 8.290 nan 0.000 0.524 83 V N 2.022 121.975 119.914 0.065 0.000 3.051 83 V HA 0.370 4.492 4.120 0.002 0.000 0.306 83 V C 1.314 177.437 176.094 0.048 0.000 1.083 83 V CA -0.011 62.320 62.300 0.052 0.000 1.104 83 V CB 1.367 33.223 31.823 0.056 0.000 1.027 83 V HN 0.323 nan 8.190 nan 0.000 0.483 84 I N 3.659 124.247 120.570 0.031 0.000 2.312 84 I HA 0.219 4.390 4.170 0.002 0.000 0.291 84 I C 0.468 176.600 176.117 0.025 0.000 1.031 84 I CA 0.030 61.344 61.300 0.023 0.000 1.293 84 I CB 0.905 38.913 38.000 0.013 0.000 1.403 84 I HN 0.549 nan 8.210 nan 0.000 0.484 85 M N 6.144 125.762 119.600 0.030 0.000 3.706 85 M HA 0.028 4.510 4.480 0.002 0.000 0.204 85 M C -0.088 176.215 176.300 0.005 0.000 1.455 85 M CA 0.006 55.320 55.300 0.023 0.000 1.659 85 M CB -0.677 31.944 32.600 0.035 0.000 1.076 85 M HN 0.466 nan 8.290 nan 0.000 0.577 86 D N -0.734 119.669 120.400 0.005 0.000 2.738 86 D HA 0.306 4.947 4.640 0.002 0.000 0.246 86 D C 0.539 176.839 176.300 0.001 0.000 1.270 86 D CA -0.217 53.782 54.000 -0.001 0.000 0.833 86 D CB 0.235 41.035 40.800 0.000 0.000 1.040 86 D HN 0.417 nan 8.370 nan 0.000 0.487 87 G N 0.088 108.890 108.800 0.002 0.000 3.418 87 G HA2 0.086 4.047 3.960 0.002 0.000 0.179 87 G HA3 0.086 4.047 3.960 0.002 0.000 0.179 87 G C 0.263 175.170 174.900 0.012 0.000 1.212 87 G CA -0.179 44.925 45.100 0.007 0.000 0.935 87 G HN 0.102 nan 8.290 nan 0.000 0.716 88 D N 0.014 120.425 120.400 0.018 0.000 2.219 88 D HA 0.053 4.694 4.640 0.002 0.000 0.205 88 D C 0.381 176.705 176.300 0.041 0.000 0.970 88 D CA 0.851 54.870 54.000 0.031 0.000 0.851 88 D CB 0.107 40.924 40.800 0.029 0.000 0.943 88 D HN 0.051 nan 8.370 nan 0.000 0.488 89 K N -0.127 120.289 120.400 0.026 0.000 2.240 89 K HA 0.312 4.633 4.320 0.002 0.000 0.271 89 K C -1.896 174.708 176.600 0.006 0.000 1.018 89 K CA -1.724 54.581 56.287 0.031 0.000 0.874 89 K CB 1.936 34.439 32.500 0.006 0.000 1.098 89 K HN -0.078 nan 8.250 nan 0.000 0.458 90 P HA -0.006 nan 4.420 nan 0.000 0.226 90 P C -0.593 176.641 177.300 -0.111 0.000 1.161 90 P CA 0.358 63.386 63.100 -0.121 0.000 0.804 90 P CB 0.586 32.114 31.700 -0.287 0.000 0.829 91 E N -0.927 119.268 120.200 -0.008 0.000 2.277 91 E HA 0.227 4.578 4.350 0.002 0.000 0.266 91 E C -1.019 175.619 176.600 0.064 0.000 0.901 91 E CA -0.830 55.591 56.400 0.036 0.000 0.782 91 E CB 1.129 30.889 29.700 0.099 0.000 1.228 91 E HN -0.029 nan 8.360 nan 0.000 0.424 92 H N 3.844 122.925 119.070 0.018 0.000 2.458 92 H HA 0.144 4.701 4.556 0.002 0.000 0.330 92 H C 0.754 176.086 175.328 0.007 0.000 1.111 92 H CA -0.377 55.679 56.048 0.012 0.000 1.245 92 H CB 1.826 31.581 29.762 -0.012 0.000 1.456 92 H HN 0.567 nan 8.280 nan 0.000 0.488 93 L N 4.832 126.096 121.223 0.069 0.000 2.187 93 L HA -0.141 4.200 4.340 0.002 0.000 0.213 93 L C 1.946 178.863 176.870 0.078 0.000 1.100 93 L CA 1.326 56.214 54.840 0.081 0.000 0.765 93 L CB -0.494 41.567 42.059 0.003 0.000 0.904 93 L HN 0.700 nan 8.230 nan 0.000 0.437 94 L N -1.291 120.098 121.223 0.277 0.000 2.275 94 L HA -0.158 4.183 4.340 0.002 0.000 0.215 94 L C 2.239 179.072 176.870 -0.062 0.000 1.119 94 L CA 0.702 55.512 54.840 -0.050 0.000 0.790 94 L CB -0.262 41.658 42.059 -0.231 0.000 0.919 94 L HN 0.277 nan 8.230 nan 0.000 0.443 95 E N -0.343 119.867 120.200 0.017 0.000 2.065 95 E HA 0.042 4.393 4.350 0.002 0.000 0.191 95 E C 2.203 178.812 176.600 0.014 0.000 0.960 95 E CA 0.995 57.402 56.400 0.012 0.000 0.824 95 E CB -0.452 29.272 29.700 0.041 0.000 0.793 95 E HN 0.253 nan 8.360 nan 0.000 0.459 96 A N 1.569 124.416 122.820 0.045 0.000 1.870 96 A HA -0.294 4.028 4.320 0.002 0.000 0.219 96 A C 2.282 179.865 177.584 -0.002 0.000 1.224 96 A CA 2.191 54.264 52.037 0.059 0.000 0.650 96 A CB -1.219 17.841 19.000 0.100 0.000 0.836 96 A HN 0.256 nan 8.150 nan 0.000 0.454 97 I N -0.021 120.465 120.570 -0.140 0.000 2.087 97 I HA -0.249 3.922 4.170 0.002 0.000 0.240 97 I C -0.386 175.673 176.117 -0.096 0.000 1.054 97 I CA 2.171 63.299 61.300 -0.287 0.000 1.311 97 I CB -1.551 36.105 38.000 -0.573 0.000 1.024 97 I HN 0.240 nan 8.210 nan 0.000 0.402 98 P HA -0.126 nan 4.420 nan 0.000 0.215 98 P C 1.988 179.248 177.300 -0.068 0.000 1.153 98 P CA 1.248 64.330 63.100 -0.031 0.000 0.853 98 P CB 0.008 31.702 31.700 -0.011 0.000 0.788 99 V N -0.774 119.106 119.914 -0.058 0.000 2.295 99 V HA -0.271 3.851 4.120 0.002 0.000 0.246 99 V C 2.339 178.323 176.094 -0.183 0.000 1.049 99 V CA 1.974 64.212 62.300 -0.104 0.000 1.024 99 V CB -1.228 30.610 31.823 0.025 0.000 0.648 99 V HN 0.116 nan 8.190 nan 0.000 0.447 100 M N 0.264 119.855 119.600 -0.014 0.000 2.358 100 M HA -0.074 4.408 4.480 0.002 0.000 0.264 100 M C 2.155 178.452 176.300 -0.006 0.000 1.064 100 M CA 1.812 57.150 55.300 0.064 0.000 1.093 100 M CB -0.754 31.956 32.600 0.183 0.000 1.401 100 M HN 0.476 nan 8.290 nan 0.000 0.440 101 G N -0.421 108.349 108.800 -0.051 0.000 2.403 101 G HA2 -0.156 3.805 3.960 0.002 0.000 0.216 101 G HA3 -0.156 3.805 3.960 0.002 0.000 0.216 101 G C 1.422 176.236 174.900 -0.144 0.000 1.154 101 G CA 0.576 45.653 45.100 -0.038 0.000 0.784 101 G HN 0.489 nan 8.290 nan 0.000 0.538 102 C N -0.176 118.914 119.300 -0.350 0.000 2.397 102 C HA -0.073 4.389 4.460 0.002 0.000 0.286 102 C C 1.650 176.410 174.990 -0.382 0.000 1.308 102 C CA 0.424 59.162 59.018 -0.467 0.000 1.805 102 C CB -1.379 25.903 27.740 -0.763 0.000 1.952 102 C HN 0.597 nan 8.230 nan 0.000 0.518 103 Y N -0.638 119.696 120.300 0.056 0.000 2.681 103 Y HA 0.347 4.898 4.550 0.002 0.000 0.267 103 Y C 1.078 177.009 175.900 0.052 0.000 1.166 103 Y CA -0.858 57.272 58.100 0.050 0.000 1.209 103 Y CB -0.199 38.290 38.460 0.048 0.000 1.161 103 Y HN 0.521 nan 8.280 nan 0.000 0.534 104 C N -3.226 116.151 119.300 0.129 0.000 3.335 104 C HA 0.517 4.979 4.460 0.002 0.000 0.356 104 C C 0.197 175.236 174.990 0.080 0.000 1.570 104 C CA -0.591 58.493 59.018 0.110 0.000 1.271 104 C CB 1.889 29.697 27.740 0.113 0.000 1.873 104 C HN 0.237 nan 8.230 nan 0.000 0.439 105 D N -0.142 120.306 120.400 0.079 0.000 2.531 105 D HA 0.334 4.975 4.640 0.002 0.000 0.263 105 D C -0.059 176.289 176.300 0.079 0.000 1.057 105 D CA 0.918 54.958 54.000 0.067 0.000 0.909 105 D CB 0.849 41.682 40.800 0.056 0.000 1.236 105 D HN 0.591 nan 8.370 nan 0.000 0.494 106 I N 1.564 122.194 120.570 0.100 0.000 2.533 106 I HA 0.339 4.511 4.170 0.002 0.000 0.290 106 I C -0.755 175.466 176.117 0.172 0.000 1.056 106 I CA -0.649 60.736 61.300 0.141 0.000 1.057 106 I CB 3.003 41.085 38.000 0.137 0.000 1.240 106 I HN -0.318 nan 8.210 nan 0.000 0.423 107 I N 3.949 124.621 120.570 0.170 0.000 2.493 107 I HA 0.598 4.769 4.170 0.002 0.000 0.298 107 I C 0.299 176.328 176.117 -0.148 0.000 0.998 107 I CA -0.505 60.829 61.300 0.056 0.000 1.137 107 I CB 2.115 40.143 38.000 0.047 0.000 1.310 107 I HN 0.642 nan 8.210 nan 0.000 0.445 108 G N 4.881 113.407 108.800 -0.456 0.000 2.544 108 G HA2 0.640 4.601 3.960 0.002 0.000 0.313 108 G HA3 0.640 4.601 3.960 0.002 0.000 0.313 108 G C -1.259 173.143 174.900 -0.829 0.000 1.316 108 G CA -0.319 44.042 45.100 -1.231 0.000 0.944 108 G HN 0.328 nan 8.290 nan 0.000 0.489 109 V N 2.055 121.494 119.914 -0.791 0.000 2.588 109 V HA 0.590 4.712 4.120 0.002 0.000 0.304 109 V C -0.029 175.786 176.094 -0.466 0.000 1.042 109 V CA -1.035 60.879 62.300 -0.643 0.000 0.877 109 V CB 1.856 33.226 31.823 -0.754 0.000 0.996 109 V HN 0.833 nan 8.190 nan 0.000 0.425 110 R N 2.531 122.808 120.500 -0.371 0.000 2.343 110 R HA 0.674 5.015 4.340 0.002 0.000 0.320 110 R C -0.679 175.655 176.300 0.058 0.000 0.956 110 R CA -0.075 55.929 56.100 -0.161 0.000 0.836 110 R CB 1.445 31.659 30.300 -0.144 0.000 1.151 110 R HN 0.734 nan 8.270 nan 0.000 0.450 111 S N 5.774 121.504 115.700 0.050 0.000 2.383 111 S HA 0.327 4.798 4.470 0.002 0.000 0.196 111 S C -0.779 173.899 174.600 0.130 0.000 1.364 111 S CA -0.685 57.524 58.200 0.015 0.000 1.212 111 S CB -0.009 63.053 63.200 -0.230 0.000 1.171 111 S HN 0.458 nan 8.310 nan 0.000 0.456 112 F N 2.638 122.530 119.950 -0.097 0.000 2.633 112 F HA 0.335 4.863 4.527 0.003 0.000 0.338 112 F C 1.385 177.095 175.800 -0.150 0.000 1.206 112 F CA -0.454 57.465 58.000 -0.135 0.000 1.378 112 F CB 0.140 39.068 39.000 -0.119 0.000 1.116 112 F HN 0.606 nan 8.300 nan 0.000 0.615 113 A N 3.160 125.919 122.820 -0.102 0.000 2.477 113 A HA 0.242 4.564 4.320 0.002 0.000 0.246 113 A C 1.213 178.704 177.584 -0.156 0.000 1.078 113 A CA -0.375 51.581 52.037 -0.135 0.000 0.770 113 A CB 0.155 18.993 19.000 -0.269 0.000 1.011 113 A HN 0.835 nan 8.150 nan 0.000 0.494 114 R N 1.311 121.847 120.500 0.060 0.000 2.276 114 R HA 0.172 4.513 4.340 0.002 0.000 0.196 114 R C -0.312 176.125 176.300 0.228 0.000 0.961 114 R CA 0.313 56.475 56.100 0.103 0.000 1.024 114 R CB -0.179 30.208 30.300 0.145 0.000 0.940 114 R HN 0.872 nan 8.270 nan 0.000 0.480 115 F N 0.163 120.246 119.950 0.221 0.000 3.069 115 F HA -0.351 4.177 4.527 0.002 0.000 0.285 115 F C 0.909 176.831 175.800 0.203 0.000 0.827 115 F CA 0.196 58.291 58.000 0.158 0.000 1.108 115 F CB -0.867 38.109 39.000 -0.039 0.000 1.252 115 F HN 0.270 nan 8.300 nan 0.000 0.483 116 E N -0.042 120.389 120.200 0.385 0.000 2.127 116 E HA 0.014 4.366 4.350 0.002 0.000 0.191 116 E C 0.925 177.655 176.600 0.217 0.000 0.964 116 E CA 0.434 56.964 56.400 0.216 0.000 0.832 116 E CB 0.156 29.902 29.700 0.078 0.000 0.790 116 E HN 0.238 nan 8.360 nan 0.000 0.465 117 N N 0.438 119.304 118.700 0.276 0.000 2.571 117 N HA 0.051 4.793 4.740 0.002 0.000 0.286 117 N C 0.076 175.734 175.510 0.247 0.000 1.138 117 N CA -0.089 53.089 53.050 0.213 0.000 0.859 117 N CB 1.219 39.783 38.487 0.128 0.000 1.414 117 N HN -0.062 nan 8.380 nan 0.000 0.529 118 R N 2.299 122.809 120.500 0.017 0.000 2.133 118 R HA -0.170 4.171 4.340 0.002 0.000 0.247 118 R C 1.232 177.522 176.300 -0.018 0.000 1.151 118 R CA 1.631 57.473 56.100 -0.430 0.000 0.971 118 R CB 0.126 29.838 30.300 -0.980 0.000 0.866 118 R HN 0.707 nan 8.270 nan 0.000 0.447 119 E N -0.822 119.401 120.200 0.038 0.000 2.106 119 E HA -0.227 4.124 4.350 0.002 0.000 0.192 119 E C 1.761 178.474 176.600 0.188 0.000 0.984 119 E CA 1.056 57.519 56.400 0.104 0.000 0.806 119 E CB -0.216 29.527 29.700 0.071 0.000 0.750 119 E HN 0.430 nan 8.360 nan 0.000 0.458 120 Y N 1.644 121.999 120.300 0.091 0.000 2.181 120 Y HA -0.216 4.335 4.550 0.002 0.000 0.288 120 Y C 1.808 177.775 175.900 0.113 0.000 1.146 120 Y CA 2.048 60.203 58.100 0.092 0.000 1.164 120 Y CB -0.018 38.496 38.460 0.090 0.000 0.982 120 Y HN 0.058 nan 8.280 nan 0.000 0.515 121 D N -0.915 119.683 120.400 0.330 0.000 2.097 121 D HA -0.190 4.452 4.640 0.002 0.000 0.197 121 D C 1.858 178.201 176.300 0.073 0.000 0.984 121 D CA 1.606 55.745 54.000 0.232 0.000 0.826 121 D CB -0.629 40.445 40.800 0.457 0.000 0.973 121 D HN 0.395 nan 8.370 nan 0.000 0.460 122 Y N 0.806 121.163 120.300 0.096 0.000 2.509 122 Y HA -0.003 4.548 4.550 0.002 0.000 0.293 122 Y C 1.756 177.677 175.900 0.035 0.000 1.133 122 Y CA 0.598 58.753 58.100 0.093 0.000 1.283 122 Y CB -0.078 38.451 38.460 0.114 0.000 1.001 122 Y HN -0.052 nan 8.280 nan 0.000 0.555 123 N N 0.335 119.083 118.700 0.080 0.000 2.398 123 N HA -0.066 4.676 4.740 0.002 0.000 0.188 123 N C -0.194 175.274 175.510 -0.070 0.000 1.122 123 N CA 0.495 53.550 53.050 0.008 0.000 0.866 123 N CB -0.123 38.362 38.487 -0.003 0.000 0.970 123 N HN 0.178 nan 8.380 nan 0.000 0.462 124 E N -0.186 119.946 120.200 -0.114 0.000 2.228 124 E HA -0.166 4.185 4.350 0.002 0.000 0.213 124 E C 0.936 177.420 176.600 -0.194 0.000 1.282 124 E CA 0.096 56.405 56.400 -0.152 0.000 0.707 124 E CB -1.772 27.872 29.700 -0.092 0.000 1.150 124 E HN 0.104 nan 8.360 nan 0.000 0.362 125 V N -0.248 119.448 119.914 -0.362 0.000 2.332 125 V HA -0.290 3.832 4.120 0.002 0.000 0.248 125 V C 2.407 178.359 176.094 -0.236 0.000 1.055 125 V CA 2.350 64.430 62.300 -0.366 0.000 1.038 125 V CB -0.361 31.039 31.823 -0.706 0.000 0.651 125 V HN 0.401 nan 8.190 nan 0.000 0.450 126 I N -0.502 119.911 120.570 -0.262 0.000 2.094 126 I HA -0.212 3.959 4.170 0.002 0.000 0.234 126 I C 2.428 178.584 176.117 0.064 0.000 1.063 126 I CA 1.820 63.069 61.300 -0.085 0.000 1.328 126 I CB -0.443 37.479 38.000 -0.130 0.000 1.058 126 I HN 0.284 nan 8.210 nan 0.000 0.400 127 I N 1.484 122.058 120.570 0.007 0.000 2.185 127 I HA -0.356 3.816 4.170 0.002 0.000 0.246 127 I C 2.132 178.311 176.117 0.103 0.000 1.088 127 I CA 1.902 63.232 61.300 0.050 0.000 1.347 127 I CB -0.633 37.339 38.000 -0.046 0.000 1.041 127 I HN 0.255 nan 8.210 nan 0.000 0.415 128 N N 0.177 118.901 118.700 0.040 0.000 2.309 128 N HA -0.155 4.587 4.740 0.002 0.000 0.182 128 N C 1.793 177.361 175.510 0.096 0.000 1.018 128 N CA 1.084 54.165 53.050 0.052 0.000 0.876 128 N CB -0.178 38.315 38.487 0.009 0.000 0.972 128 N HN 0.624 nan 8.380 nan 0.000 0.434 129 Q N -0.651 119.197 119.800 0.080 0.000 2.167 129 Q HA -0.031 4.310 4.340 0.002 0.000 0.202 129 Q C 1.526 177.570 176.000 0.072 0.000 0.970 129 Q CA 0.868 56.706 55.803 0.057 0.000 0.855 129 Q CB -0.088 28.601 28.738 -0.082 0.000 0.911 129 Q HN 0.322 nan 8.270 nan 0.000 0.438 130 F N 0.474 120.453 119.950 0.048 0.000 2.186 130 F HA -0.163 4.366 4.527 0.003 0.000 0.299 130 F C 2.038 177.881 175.800 0.072 0.000 1.090 130 F CA 0.969 59.005 58.000 0.060 0.000 1.307 130 F CB -0.048 38.970 39.000 0.029 0.000 1.019 130 F HN 0.023 nan 8.300 nan 0.000 0.489 131 I N -0.753 119.959 120.570 0.237 0.000 2.315 131 I HA -0.273 3.898 4.170 0.002 0.000 0.248 131 I C 2.174 178.352 176.117 0.102 0.000 1.117 131 I CA 1.121 62.510 61.300 0.149 0.000 1.404 131 I CB -0.381 37.683 38.000 0.107 0.000 1.071 131 I HN 0.106 nan 8.210 nan 0.000 0.419 132 Q N -0.175 119.694 119.800 0.117 0.000 2.187 132 Q HA -0.132 4.210 4.340 0.002 0.000 0.199 132 Q C 1.437 177.351 176.000 -0.143 0.000 0.957 132 Q CA 1.535 57.346 55.803 0.013 0.000 0.857 132 Q CB 0.041 28.817 28.738 0.065 0.000 0.929 132 Q HN 0.597 nan 8.270 nan 0.000 0.453 133 H N -2.631 116.426 119.070 -0.022 0.000 3.170 133 H HA 0.239 4.796 4.556 0.002 0.000 0.264 133 H C 1.699 177.005 175.328 -0.038 0.000 1.113 133 H CA 0.598 56.622 56.048 -0.040 0.000 1.194 133 H CB 0.293 30.012 29.762 -0.071 0.000 1.553 133 H HN 0.189 nan 8.280 nan 0.000 0.538 134 S N 0.286 116.048 115.700 0.104 0.000 2.368 134 S HA -0.032 4.439 4.470 0.002 0.000 0.225 134 S C 2.011 176.646 174.600 0.057 0.000 1.030 134 S CA 1.051 59.303 58.200 0.086 0.000 0.999 134 S CB -0.554 62.756 63.200 0.184 0.000 0.844 134 S HN 0.633 nan 8.310 nan 0.000 0.459 135 G N 1.193 110.025 108.800 0.052 0.000 2.142 135 G HA2 -0.136 3.825 3.960 0.002 0.000 0.225 135 G HA3 -0.136 3.825 3.960 0.002 0.000 0.225 135 G C -0.059 174.867 174.900 0.042 0.000 1.015 135 G CA 0.012 45.130 45.100 0.029 0.000 0.716 135 G HN 0.633 nan 8.290 nan 0.000 0.508 136 R N -1.180 119.361 120.500 0.068 0.000 2.710 136 R HA 0.488 4.830 4.340 0.002 0.000 0.270 136 R C -3.124 173.236 176.300 0.100 0.000 1.021 136 R CA -1.950 54.197 56.100 0.079 0.000 0.889 136 R CB 0.625 30.978 30.300 0.088 0.000 1.243 136 R HN 0.014 nan 8.270 nan 0.000 0.464 137 P HA 0.180 nan 4.420 nan 0.000 0.271 137 P C -0.649 176.753 177.300 0.170 0.000 1.220 137 P CA -0.204 62.971 63.100 0.125 0.000 0.768 137 P CB 0.681 32.447 31.700 0.111 0.000 0.848 138 V N 4.990 125.009 119.914 0.175 0.000 2.555 138 V HA 0.591 4.713 4.120 0.002 0.000 0.302 138 V C -0.180 176.061 176.094 0.245 0.000 1.038 138 V CA -0.487 61.909 62.300 0.160 0.000 0.887 138 V CB 1.047 32.933 31.823 0.104 0.000 0.991 138 V HN 0.430 nan 8.190 nan 0.000 0.434 139 F N 1.682 121.677 119.950 0.075 0.000 2.563 139 F HA 0.787 5.316 4.527 0.002 0.000 0.316 139 F C 0.040 175.888 175.800 0.079 0.000 1.076 139 F CA -0.908 57.183 58.000 0.151 0.000 0.921 139 F CB 1.857 40.989 39.000 0.221 0.000 1.209 139 F HN 0.386 nan 8.300 nan 0.000 0.462 140 S N 3.797 119.594 115.700 0.163 0.000 2.505 140 S HA 0.331 4.802 4.470 0.002 0.000 0.276 140 S C 0.300 174.938 174.600 0.063 0.000 1.274 140 S CA -0.644 57.550 58.200 -0.010 0.000 1.053 140 S CB 0.378 63.578 63.200 0.000 0.000 0.919 140 S HN 0.845 nan 8.310 nan 0.000 0.490 141 M N 3.413 122.931 119.600 -0.138 0.000 2.419 141 M HA 0.333 4.814 4.480 0.002 0.000 0.252 141 M C -0.059 176.163 176.300 -0.130 0.000 1.143 141 M CA 0.181 55.447 55.300 -0.057 0.000 0.985 141 M CB -0.188 32.233 32.600 -0.299 0.000 1.489 141 M HN 0.868 nan 8.290 nan 0.000 0.484 142 E N 0.186 120.277 120.200 -0.182 0.000 7.510 142 E HA 0.046 4.397 4.350 0.002 0.000 0.207 142 E C -1.521 174.971 176.600 -0.180 0.000 0.880 142 E CA -0.146 56.029 56.400 -0.375 0.000 1.680 142 E CB -0.262 29.011 29.700 -0.712 0.000 0.894 142 E HN 0.347 nan 8.360 nan 0.000 0.263 143 A N 3.129 125.851 122.820 -0.164 0.000 3.179 143 A HA 0.901 5.223 4.320 0.002 0.000 0.213 143 A C 1.250 178.730 177.584 -0.173 0.000 1.752 143 A CA 0.478 52.433 52.037 -0.137 0.000 0.857 143 A CB -0.136 18.791 19.000 -0.122 0.000 1.798 143 A HN 0.988 nan 8.150 nan 0.000 0.606 144 A N -1.646 121.076 122.820 -0.164 0.000 1.898 144 A HA 0.088 4.409 4.320 0.002 0.000 0.214 144 A C 1.986 179.407 177.584 -0.271 0.000 1.183 144 A CA 2.494 54.423 52.037 -0.181 0.000 0.622 144 A CB -0.978 17.949 19.000 -0.122 0.000 0.824 144 A HN 1.298 nan 8.150 nan 0.000 0.444 145 T N -4.065 110.299 114.554 -0.315 0.000 2.985 145 T HA 0.408 4.760 4.350 0.002 0.000 0.254 145 T C 0.719 175.177 174.700 -0.404 0.000 1.021 145 T CA -0.358 61.488 62.100 -0.423 0.000 0.957 145 T CB 0.167 68.742 68.868 -0.488 0.000 1.047 145 T HN 0.365 nan 8.240 nan 0.000 0.511 146 R N -0.330 120.021 120.500 -0.248 0.000 2.855 146 R HA 0.562 4.903 4.340 0.002 0.000 0.266 146 R C -1.551 174.710 176.300 -0.064 0.000 1.034 146 R CA -0.867 55.125 56.100 -0.181 0.000 0.944 146 R CB 1.100 31.354 30.300 -0.076 0.000 1.219 146 R HN 0.147 nan 8.270 nan 0.000 0.474 147 H N 1.704 120.687 119.070 -0.145 0.000 2.927 147 H HA 0.163 4.721 4.556 0.003 0.000 0.213 147 H C -2.193 173.068 175.328 -0.112 0.000 1.363 147 H CA -2.189 53.796 56.048 -0.105 0.000 1.369 147 H CB 0.504 30.204 29.762 -0.102 0.000 2.040 147 H HN 0.322 nan 8.280 nan 0.000 0.544 148 P HA -0.244 nan 4.420 nan 0.000 0.216 148 P C 1.735 178.957 177.300 -0.130 0.000 1.167 148 P CA 1.190 64.178 63.100 -0.186 0.000 0.914 148 P CB 0.639 32.032 31.700 -0.512 0.000 0.793 149 L N -1.015 120.331 121.223 0.204 0.000 2.089 149 L HA -0.245 4.097 4.340 0.002 0.000 0.213 149 L C 3.084 179.829 176.870 -0.209 0.000 1.079 149 L CA 1.872 56.806 54.840 0.156 0.000 0.758 149 L CB -1.005 41.205 42.059 0.252 0.000 0.891 149 L HN 0.094 nan 8.230 nan 0.000 0.433 150 Q N -0.242 119.221 119.800 -0.561 0.000 2.020 150 Q HA -0.117 4.225 4.340 0.002 0.000 0.198 150 Q C 2.299 178.073 176.000 -0.375 0.000 0.974 150 Q CA 2.124 57.596 55.803 -0.553 0.000 0.829 150 Q CB -0.142 28.059 28.738 -0.894 0.000 0.894 150 Q HN 0.321 nan 8.270 nan 0.000 0.433 151 S N 0.385 115.787 115.700 -0.497 0.000 2.359 151 S HA -0.121 4.351 4.470 0.002 0.000 0.224 151 S C 1.492 175.653 174.600 -0.733 0.000 1.035 151 S CA 1.093 58.931 58.200 -0.604 0.000 1.018 151 S CB -0.647 61.984 63.200 -0.949 0.000 0.876 151 S HN 0.472 nan 8.310 nan 0.000 0.448 152 F N 2.890 122.082 119.950 -1.264 0.000 2.063 152 F HA -0.231 4.297 4.527 0.001 0.000 0.298 152 F C 2.485 178.022 175.800 -0.438 0.000 1.109 152 F CA 1.058 58.467 58.000 -0.985 0.000 1.212 152 F CB -1.317 37.323 39.000 -0.601 0.000 0.973 152 F HN 0.195 nan 8.300 nan 0.000 0.480 153 A N -0.179 122.538 122.820 -0.171 0.000 1.978 153 A HA -0.198 4.124 4.320 0.002 0.000 0.220 153 A C 2.024 179.553 177.584 -0.092 0.000 1.170 153 A CA 1.876 53.797 52.037 -0.194 0.000 0.636 153 A CB -0.901 17.979 19.000 -0.201 0.000 0.810 153 A HN 0.483 nan 8.150 nan 0.000 0.448 154 D N -0.478 119.869 120.400 -0.089 0.000 2.144 154 D HA -0.110 4.531 4.640 0.002 0.000 0.200 154 D C 1.871 178.174 176.300 0.005 0.000 0.978 154 D CA 1.245 55.238 54.000 -0.012 0.000 0.833 154 D CB -0.312 40.491 40.800 0.005 0.000 0.961 154 D HN 0.387 nan 8.370 nan 0.000 0.470 155 L N 1.275 122.489 121.223 -0.015 0.000 1.994 155 L HA -0.105 4.236 4.340 0.002 0.000 0.208 155 L C 2.231 179.175 176.870 0.124 0.000 1.071 155 L CA 1.350 56.221 54.840 0.052 0.000 0.745 155 L CB -0.676 41.456 42.059 0.121 0.000 0.892 155 L HN -0.049 nan 8.230 nan 0.000 0.431 156 I N -0.779 119.859 120.570 0.115 0.000 2.151 156 I HA -0.362 3.809 4.170 0.002 0.000 0.243 156 I C 2.501 178.685 176.117 0.111 0.000 1.080 156 I CA 2.064 63.387 61.300 0.037 0.000 1.339 156 I CB -0.736 37.152 38.000 -0.187 0.000 1.039 156 I HN 0.449 nan 8.210 nan 0.000 0.409 157 T N 0.364 114.969 114.554 0.085 0.000 2.951 157 T HA -0.040 4.311 4.350 0.002 0.000 0.268 157 T C 1.781 176.621 174.700 0.233 0.000 1.073 157 T CA 1.042 63.235 62.100 0.155 0.000 1.134 157 T CB -0.139 68.756 68.868 0.045 0.000 0.884 157 T HN 0.230 nan 8.240 nan 0.000 0.479 158 I N 0.237 120.884 120.570 0.128 0.000 2.277 158 I HA -0.007 4.164 4.170 0.002 0.000 0.243 158 I C 2.829 178.999 176.117 0.088 0.000 1.094 158 I CA 0.842 62.104 61.300 -0.064 0.000 1.393 158 I CB -0.285 37.453 38.000 -0.436 0.000 1.078 158 I HN 0.191 nan 8.210 nan 0.000 0.417 159 E N 0.825 121.144 120.200 0.198 0.000 2.130 159 E HA -0.306 4.046 4.350 0.002 0.000 0.196 159 E C 1.952 178.722 176.600 0.285 0.000 0.998 159 E CA 1.381 57.938 56.400 0.260 0.000 0.806 159 E CB -0.189 29.729 29.700 0.363 0.000 0.738 159 E HN 0.512 nan 8.360 nan 0.000 0.459 160 E N -0.866 119.582 120.200 0.413 0.000 2.153 160 E HA -0.178 4.173 4.350 0.002 0.000 0.194 160 E C 1.021 177.754 176.600 0.222 0.000 0.988 160 E CA 0.890 57.517 56.400 0.379 0.000 0.811 160 E CB 0.101 30.113 29.700 0.519 0.000 0.746 160 E HN 0.256 nan 8.360 nan 0.000 0.466 161 Y N 0.390 120.805 120.300 0.193 0.000 2.430 161 Y HA 0.144 4.694 4.550 -0.000 0.000 0.248 161 Y C 0.127 176.300 175.900 0.455 0.000 1.108 161 Y CA -0.234 57.981 58.100 0.192 0.000 1.264 161 Y CB 0.395 38.746 38.460 -0.180 0.000 1.172 161 Y HN -0.123 nan 8.280 nan 0.000 0.520 162 K N 0.521 121.295 120.400 0.622 0.000 2.524 162 K HA -0.022 4.300 4.320 0.002 0.000 0.279 162 K C 0.326 177.107 176.600 0.301 0.000 0.993 162 K CA 0.159 56.768 56.287 0.537 0.000 1.030 162 K CB 0.775 33.397 32.500 0.203 0.000 0.891 162 K HN -0.156 nan 8.250 nan 0.000 0.488 163 K N 0.724 121.273 120.400 0.248 0.000 2.379 163 K HA 0.037 4.358 4.320 0.002 0.000 0.194 163 K C -0.035 176.613 176.600 0.080 0.000 1.031 163 K CA 0.669 57.032 56.287 0.126 0.000 1.037 163 K CB 0.507 33.047 32.500 0.068 0.000 0.824 163 K HN 0.968 nan 8.250 nan 0.000 0.516 164 T N -5.464 109.139 114.554 0.081 0.000 2.812 164 T HA 0.607 4.959 4.350 0.002 0.000 0.294 164 T C 0.884 175.603 174.700 0.031 0.000 1.159 164 T CA -0.470 61.658 62.100 0.047 0.000 1.008 164 T CB 1.531 70.423 68.868 0.040 0.000 1.289 164 T HN -0.179 nan 8.240 nan 0.000 0.514 165 A N 0.354 123.194 122.820 0.033 0.000 1.968 165 A HA 0.213 4.535 4.320 0.002 0.000 0.217 165 A C 1.144 178.763 177.584 0.058 0.000 1.169 165 A CA 0.573 52.638 52.037 0.046 0.000 0.638 165 A CB -0.381 18.648 19.000 0.049 0.000 0.812 165 A HN 0.730 nan 8.150 nan 0.000 0.446 166 R N 0.096 120.617 120.500 0.034 0.000 2.734 166 R HA 0.281 4.623 4.340 0.002 0.000 0.268 166 R C -3.009 173.283 176.300 -0.013 0.000 1.785 166 R CA -1.468 54.666 56.100 0.058 0.000 1.461 166 R CB 1.359 31.725 30.300 0.109 0.000 1.308 166 R HN 0.259 nan 8.270 nan 0.000 0.586 167 P HA 0.042 nan 4.420 nan 0.000 0.274 167 P C -0.918 176.392 177.300 0.017 0.000 1.246 167 P CA -0.480 62.584 63.100 -0.060 0.000 0.795 167 P CB 1.119 32.791 31.700 -0.047 0.000 1.006 168 K N 1.275 121.742 120.400 0.111 0.000 2.263 168 K HA 0.324 4.645 4.320 0.002 0.000 0.282 168 K C -1.062 175.672 176.600 0.223 0.000 1.089 168 K CA -0.541 55.839 56.287 0.155 0.000 0.907 168 K CB 0.144 32.717 32.500 0.122 0.000 1.148 168 K HN 0.174 nan 8.250 nan 0.000 0.470 169 V N 5.153 125.238 119.914 0.285 0.000 2.370 169 V HA 0.257 4.379 4.120 0.002 0.000 0.279 169 V C -0.344 176.026 176.094 0.460 0.000 1.029 169 V CA -0.908 61.625 62.300 0.387 0.000 0.870 169 V CB 1.502 33.555 31.823 0.382 0.000 0.984 169 V HN 0.452 nan 8.190 nan 0.000 0.451 170 V N 6.169 126.291 119.914 0.346 0.000 2.357 170 V HA 0.385 4.506 4.120 0.002 0.000 0.284 170 V C 0.139 176.455 176.094 0.369 0.000 1.018 170 V CA -0.403 62.070 62.300 0.289 0.000 0.841 170 V CB 1.656 33.530 31.823 0.086 0.000 0.991 170 V HN 0.860 nan 8.190 nan 0.000 0.437 171 M N 4.896 124.805 119.600 0.514 0.000 2.151 171 M HA 0.274 4.755 4.480 0.002 0.000 0.349 171 M C 0.047 176.651 176.300 0.506 0.000 1.284 171 M CA 0.269 55.886 55.300 0.528 0.000 1.173 171 M CB 0.823 33.868 32.600 0.741 0.000 1.469 171 M HN 0.768 nan 8.290 nan 0.000 0.439 172 T N 4.087 118.936 114.554 0.492 0.000 2.934 172 T HA 0.348 4.700 4.350 0.002 0.000 0.283 172 T C -0.890 174.164 174.700 0.590 0.000 1.005 172 T CA -0.401 62.081 62.100 0.637 0.000 1.041 172 T CB 0.867 70.198 68.868 0.771 0.000 1.042 172 T HN 0.745 nan 8.240 nan 0.000 0.505 173 W N 2.857 124.373 121.300 0.359 0.000 2.298 173 W HA 0.651 5.312 4.660 0.001 0.000 0.358 173 W C -0.855 175.688 176.519 0.039 0.000 1.241 173 W CA -0.227 57.032 57.345 -0.144 0.000 1.385 173 W CB 0.679 29.672 29.460 -0.780 0.000 1.225 173 W HN 0.821 nan 8.180 nan 0.000 0.654 174 A N 4.213 126.346 122.820 -1.145 0.000 2.589 174 A HA 0.475 4.796 4.320 0.002 0.000 0.296 174 A C -2.832 173.758 177.584 -1.657 0.000 1.062 174 A CA -1.445 50.055 52.037 -0.895 0.000 0.686 174 A CB 1.228 20.056 19.000 -0.287 0.000 1.282 174 A HN 0.420 nan 8.150 nan 0.000 0.404 175 P HA 0.156 nan 4.420 nan 0.000 0.267 175 P C -1.020 176.099 177.300 -0.302 0.000 1.205 175 P CA 0.685 63.442 63.100 -0.571 0.000 0.765 175 P CB 0.482 32.120 31.700 -0.103 0.000 0.828 176 H N 4.881 123.794 119.070 -0.261 0.000 2.806 176 H HA 0.277 4.834 4.556 0.002 0.000 0.367 176 H C -1.934 173.377 175.328 -0.029 0.000 1.136 176 H CA -1.999 53.970 56.048 -0.132 0.000 1.178 176 H CB 2.653 32.329 29.762 -0.143 0.000 1.718 176 H HN 0.190 nan 8.280 nan 0.000 0.540 177 P HA 0.062 nan 4.420 nan 0.000 0.233 177 P C -0.178 177.263 177.300 0.235 0.000 1.167 177 P CA 0.526 63.694 63.100 0.112 0.000 0.770 177 P CB 1.208 32.903 31.700 -0.009 0.000 0.837 178 R N 0.261 121.043 120.500 0.469 0.000 2.854 178 R HA 0.479 4.821 4.340 0.002 0.000 0.271 178 R C -2.675 173.704 176.300 0.132 0.000 0.994 178 R CA -2.413 53.839 56.100 0.253 0.000 0.945 178 R CB 1.521 31.962 30.300 0.237 0.000 1.194 178 R HN -0.090 nan 8.270 nan 0.000 0.476 179 P HA 0.160 nan 4.420 nan 0.000 0.280 179 P C -0.834 176.615 177.300 0.248 0.000 1.300 179 P CA 0.069 63.282 63.100 0.188 0.000 0.785 179 P CB 0.553 32.374 31.700 0.202 0.000 0.874 180 L N 5.815 127.118 121.223 0.134 0.000 2.352 180 L HA 0.557 4.898 4.340 0.002 0.000 0.269 180 L C -2.130 174.863 176.870 0.206 0.000 1.034 180 L CA -2.957 51.914 54.840 0.051 0.000 0.806 180 L CB 0.983 42.957 42.059 -0.141 0.000 1.244 180 L HN 0.104 nan 8.230 nan 0.000 0.447 181 P HA 0.009 nan 4.420 nan 0.000 0.271 181 P C -0.636 176.733 177.300 0.116 0.000 1.244 181 P CA -0.314 62.747 63.100 -0.065 0.000 0.793 181 P CB 0.342 31.812 31.700 -0.384 0.000 0.984 182 Q N -0.289 119.589 119.800 0.129 0.000 2.175 182 Q HA 0.277 4.619 4.340 0.002 0.000 0.225 182 Q C 0.975 176.855 176.000 -0.200 0.000 0.837 182 Q CA -0.069 55.737 55.803 0.004 0.000 1.032 182 Q CB -0.135 28.628 28.738 0.041 0.000 1.137 182 Q HN 0.357 nan 8.270 nan 0.000 0.483 183 A N 0.953 123.645 122.820 -0.213 0.000 1.930 183 A HA -0.039 4.282 4.320 0.002 0.000 0.217 183 A C 2.128 179.578 177.584 -0.223 0.000 1.175 183 A CA 1.177 53.039 52.037 -0.293 0.000 0.627 183 A CB -0.424 18.395 19.000 -0.302 0.000 0.815 183 A HN 0.191 nan 8.150 nan 0.000 0.443 184 V N 0.395 120.225 119.914 -0.140 0.000 2.307 184 V HA -0.133 3.988 4.120 0.002 0.000 0.245 184 V C -0.168 175.912 176.094 -0.022 0.000 1.045 184 V CA 2.465 64.746 62.300 -0.030 0.000 1.024 184 V CB -1.273 30.544 31.823 -0.010 0.000 0.651 184 V HN 0.370 nan 8.190 nan 0.000 0.449 185 P HA -0.056 nan 4.420 nan 0.000 0.215 185 P C 1.266 178.449 177.300 -0.194 0.000 1.157 185 P CA 1.194 64.187 63.100 -0.179 0.000 0.859 185 P CB -0.114 31.179 31.700 -0.678 0.000 0.786 186 N N -0.935 117.513 118.700 -0.419 0.000 2.091 186 N HA -0.160 4.582 4.740 0.002 0.000 0.193 186 N C 1.906 177.085 175.510 -0.553 0.000 1.021 186 N CA 1.598 54.205 53.050 -0.738 0.000 0.862 186 N CB -1.216 36.419 38.487 -1.421 0.000 1.018 186 N HN 0.053 nan 8.380 nan 0.000 0.429 187 S N -0.636 114.867 115.700 -0.328 0.000 2.371 187 S HA -0.013 4.458 4.470 0.002 0.000 0.224 187 S C 1.739 176.381 174.600 0.070 0.000 1.029 187 S CA 0.343 58.498 58.200 -0.074 0.000 0.978 187 S CB -0.389 62.775 63.200 -0.061 0.000 0.833 187 S HN 0.317 nan 8.310 nan 0.000 0.466 188 F N 2.586 122.463 119.950 -0.123 0.000 2.069 188 F HA -0.023 4.504 4.527 0.000 0.000 0.298 188 F C 2.327 178.009 175.800 -0.198 0.000 1.113 188 F CA 1.363 59.237 58.000 -0.209 0.000 1.214 188 F CB -1.010 37.850 39.000 -0.234 0.000 0.978 188 F HN 0.251 nan 8.300 nan 0.000 0.474 189 A N -0.027 122.827 122.820 0.057 0.000 1.883 189 A HA -0.300 4.021 4.320 0.002 0.000 0.217 189 A C 2.229 179.778 177.584 -0.057 0.000 1.186 189 A CA 1.984 54.087 52.037 0.110 0.000 0.624 189 A CB -1.236 18.001 19.000 0.396 0.000 0.822 189 A HN 0.607 nan 8.150 nan 0.000 0.444 190 E N -1.474 118.757 120.200 0.053 0.000 2.070 190 E HA -0.269 4.082 4.350 0.002 0.000 0.197 190 E C 1.776 178.278 176.600 -0.164 0.000 1.004 190 E CA 1.751 58.176 56.400 0.042 0.000 0.805 190 E CB -0.281 29.526 29.700 0.178 0.000 0.744 190 E HN 0.763 nan 8.360 nan 0.000 0.451 191 W N -0.034 121.052 121.300 -0.355 0.000 2.409 191 W HA -0.064 4.597 4.660 0.000 0.000 0.299 191 W C 2.348 178.496 176.519 -0.619 0.000 1.203 191 W CA 0.595 57.674 57.345 -0.442 0.000 1.298 191 W CB -0.298 28.904 29.460 -0.430 0.000 1.127 191 W HN 0.176 nan 8.180 nan 0.000 0.528 192 M N 0.168 119.332 119.600 -0.727 0.000 2.279 192 M HA -0.143 4.339 4.480 0.002 0.000 0.264 192 M C 1.145 177.063 176.300 -0.636 0.000 1.062 192 M CA 1.216 55.912 55.300 -1.007 0.000 1.099 192 M CB -1.537 29.872 32.600 -1.985 0.000 1.394 192 M HN 0.048 nan 8.290 nan 0.000 0.426 193 N N 0.439 118.897 118.700 -0.405 0.000 2.494 193 N HA 0.061 4.803 4.740 0.002 0.000 0.182 193 N C 1.427 176.805 175.510 -0.220 0.000 1.076 193 N CA 0.892 53.839 53.050 -0.172 0.000 0.908 193 N CB 0.031 38.489 38.487 -0.049 0.000 0.967 193 N HN 0.344 nan 8.380 nan 0.000 0.449 194 A N 0.107 122.731 122.820 -0.326 0.000 2.195 194 A HA 0.061 4.382 4.320 0.002 0.000 0.210 194 A C 1.301 178.690 177.584 -0.326 0.000 1.165 194 A CA 0.383 52.221 52.037 -0.331 0.000 0.806 194 A CB -0.213 18.516 19.000 -0.452 0.000 0.847 194 A HN 0.329 nan 8.150 nan 0.000 0.482 195 T N -2.275 112.038 114.554 -0.402 0.000 2.884 195 T HA 0.360 4.712 4.350 0.002 0.000 0.277 195 T C 0.227 174.759 174.700 -0.280 0.000 0.976 195 T CA 0.059 61.880 62.100 -0.465 0.000 0.956 195 T CB 1.077 69.341 68.868 -1.008 0.000 1.113 195 T HN 0.240 nan 8.240 nan 0.000 0.554 196 D N -1.309 118.987 120.400 -0.173 0.000 2.342 196 D HA 0.052 4.694 4.640 0.002 0.000 0.221 196 D C 0.081 176.488 176.300 0.177 0.000 1.101 196 D CA -0.409 53.600 54.000 0.014 0.000 0.837 196 D CB -0.392 40.435 40.800 0.046 0.000 0.938 196 D HN 0.685 nan 8.370 nan 0.000 0.508 197 Y N 1.050 121.331 120.300 -0.032 0.000 2.296 197 Y HA 0.094 4.650 4.550 0.010 0.000 0.343 197 Y C 1.156 177.092 175.900 0.059 0.000 1.292 197 Y CA -0.854 57.245 58.100 -0.001 0.000 1.490 197 Y CB 0.836 39.265 38.460 -0.051 0.000 1.359 197 Y HN -0.108 nan 8.280 nan 0.000 0.599 198 E N 2.109 122.470 120.200 0.268 0.000 1.963 198 E HA 0.091 4.442 4.350 0.002 0.000 0.274 198 E C -1.634 175.150 176.600 0.307 0.000 1.061 198 E CA -0.465 56.066 56.400 0.218 0.000 0.847 198 E CB 0.062 29.854 29.700 0.153 0.000 1.083 198 E HN 0.336 nan 8.360 nan 0.000 0.402 199 F N 5.115 125.130 119.950 0.109 0.000 2.424 199 F HA 0.307 4.834 4.527 0.000 0.000 0.356 199 F C -0.971 174.901 175.800 0.121 0.000 1.110 199 F CA -0.797 57.269 58.000 0.110 0.000 1.161 199 F CB 0.779 39.806 39.000 0.045 0.000 1.115 199 F HN 0.081 nan 8.300 nan 0.000 0.507 200 V N 7.693 127.516 119.914 -0.151 0.000 2.656 200 V HA 0.466 4.587 4.120 0.002 0.000 0.307 200 V C -0.162 175.745 176.094 -0.313 0.000 1.051 200 V CA -0.878 61.287 62.300 -0.226 0.000 0.893 200 V CB 2.104 33.939 31.823 0.021 0.000 0.999 200 V HN 0.540 nan 8.190 nan 0.000 0.426 201 I N 2.989 123.411 120.570 -0.246 0.000 2.406 201 I HA 0.495 4.666 4.170 0.002 0.000 0.290 201 I C -0.212 175.982 176.117 0.129 0.000 0.999 201 I CA -0.239 61.054 61.300 -0.011 0.000 1.124 201 I CB 2.097 40.092 38.000 -0.008 0.000 1.289 201 I HN 0.604 nan 8.210 nan 0.000 0.441 202 T N 6.153 120.903 114.554 0.328 0.000 2.847 202 T HA 0.491 4.842 4.350 0.002 0.000 0.291 202 T C -0.946 174.118 174.700 0.606 0.000 0.998 202 T CA -0.431 61.876 62.100 0.345 0.000 0.967 202 T CB 0.155 69.267 68.868 0.406 0.000 0.954 202 T HN 0.790 nan 8.240 nan 0.000 0.441 203 H N 2.340 121.604 119.070 0.324 0.000 3.037 203 H HA 0.551 5.108 4.556 0.002 0.000 0.355 203 H C -3.431 171.651 175.328 -0.410 0.000 1.263 203 H CA -2.282 53.678 56.048 -0.146 0.000 1.129 203 H CB 0.877 30.606 29.762 -0.055 0.000 1.861 203 H HN 0.289 nan 8.280 nan 0.000 0.546 204 P HA -0.013 nan 4.420 nan 0.000 0.270 204 P C 0.014 177.344 177.300 0.050 0.000 1.223 204 P CA -0.006 62.785 63.100 -0.515 0.000 0.785 204 P CB 0.671 31.759 31.700 -1.021 0.000 0.923 205 E N 1.068 121.374 120.200 0.177 0.000 2.452 205 E HA 0.130 4.482 4.350 0.002 0.000 0.261 205 E C 1.268 177.878 176.600 0.018 0.000 0.987 205 E CA 1.391 57.914 56.400 0.204 0.000 0.926 205 E CB -0.130 29.573 29.700 0.006 0.000 0.934 205 E HN 0.825 nan 8.360 nan 0.000 0.452 206 G N 3.082 111.934 108.800 0.086 0.000 2.232 206 G HA2 -0.310 3.651 3.960 0.002 0.000 0.226 206 G HA3 -0.310 3.651 3.960 0.002 0.000 0.226 206 G C 0.387 175.193 174.900 -0.157 0.000 0.996 206 G CA -0.202 44.833 45.100 -0.108 0.000 0.626 206 G HN 0.588 nan 8.290 nan 0.000 0.509 207 Y N 2.718 123.034 120.300 0.028 0.000 2.645 207 Y HA 0.311 4.863 4.550 0.003 0.000 0.307 207 Y C 0.718 176.558 175.900 -0.100 0.000 1.151 207 Y CA -0.264 57.786 58.100 -0.085 0.000 1.291 207 Y CB 0.337 38.491 38.460 -0.510 0.000 1.135 207 Y HN 0.244 nan 8.280 nan 0.000 0.523 208 E N 1.150 121.498 120.200 0.247 0.000 2.414 208 E HA 0.041 4.392 4.350 0.002 0.000 0.263 208 E C -0.192 176.565 176.600 0.262 0.000 1.000 208 E CA 0.125 56.679 56.400 0.256 0.000 0.914 208 E CB 1.304 31.222 29.700 0.362 0.000 0.948 208 E HN 0.421 nan 8.360 nan 0.000 0.444 209 L N 1.348 122.633 121.223 0.104 0.000 2.454 209 L HA 0.157 4.498 4.340 0.002 0.000 0.256 209 L C 0.924 177.734 176.870 -0.099 0.000 1.136 209 L CA -0.895 53.906 54.840 -0.064 0.000 0.804 209 L CB 0.381 42.323 42.059 -0.194 0.000 1.181 209 L HN 0.449 nan 8.230 nan 0.000 0.469 210 D N 1.033 121.160 120.400 -0.456 0.000 2.487 210 D HA -0.001 4.640 4.640 0.002 0.000 0.243 210 D C -1.760 174.544 176.300 0.007 0.000 1.154 210 D CA -1.245 52.582 54.000 -0.289 0.000 0.876 210 D CB 1.530 42.175 40.800 -0.259 0.000 1.161 210 D HN 0.173 nan 8.370 nan 0.000 0.478 211 P HA -0.189 nan 4.420 nan 0.000 0.216 211 P C 1.111 178.398 177.300 -0.022 0.000 1.150 211 P CA 1.880 65.004 63.100 0.040 0.000 0.843 211 P CB 0.013 31.741 31.700 0.047 0.000 0.787 212 K N -1.486 118.838 120.400 -0.126 0.000 2.442 212 K HA -0.097 4.225 4.320 0.002 0.000 0.198 212 K C 1.335 177.737 176.600 -0.331 0.000 1.044 212 K CA 1.404 57.534 56.287 -0.262 0.000 0.948 212 K CB -0.756 31.508 32.500 -0.392 0.000 0.762 212 K HN 0.178 nan 8.250 nan 0.000 0.472 213 F N 0.030 119.977 119.950 -0.005 0.000 2.602 213 F HA 0.073 4.601 4.527 0.002 0.000 0.284 213 F C 1.950 177.766 175.800 0.027 0.000 1.111 213 F CA -0.388 57.608 58.000 -0.005 0.000 1.405 213 F CB 0.470 39.454 39.000 -0.027 0.000 1.121 213 F HN -0.233 nan 8.300 nan 0.000 0.603 214 V N 0.100 120.130 119.914 0.194 0.000 2.626 214 V HA -0.036 4.085 4.120 0.002 0.000 0.252 214 V C 1.904 178.074 176.094 0.127 0.000 1.067 214 V CA 1.102 63.493 62.300 0.152 0.000 1.081 214 V CB -1.436 30.457 31.823 0.117 0.000 0.686 214 V HN 0.545 nan 8.190 nan 0.000 0.468 215 G N 1.676 110.527 108.800 0.085 0.000 2.602 215 G HA2 -0.421 3.541 3.960 0.002 0.000 0.306 215 G HA3 -0.421 3.541 3.960 0.002 0.000 0.306 215 G C 0.280 175.215 174.900 0.058 0.000 1.301 215 G CA 0.729 45.863 45.100 0.056 0.000 0.974 215 G HN 0.820 nan 8.290 nan 0.000 0.547 216 N N 0.985 119.719 118.700 0.057 0.000 2.327 216 N HA 0.562 5.303 4.740 0.002 0.000 0.231 216 N C 0.469 176.014 175.510 0.058 0.000 1.130 216 N CA 0.957 54.037 53.050 0.050 0.000 0.845 216 N CB 0.431 38.940 38.487 0.038 0.000 1.073 216 N HN 1.040 nan 8.380 nan 0.000 0.496 217 A N 0.747 123.606 122.820 0.065 0.000 2.425 217 A HA 0.207 4.528 4.320 0.002 0.000 0.249 217 A C 0.449 178.004 177.584 -0.049 0.000 1.084 217 A CA -0.658 51.380 52.037 0.001 0.000 0.781 217 A CB 0.246 19.187 19.000 -0.098 0.000 1.019 217 A HN 0.483 nan 8.150 nan 0.000 0.490 218 R N 2.198 122.656 120.500 -0.069 0.000 2.370 218 R HA 0.326 4.668 4.340 0.002 0.000 0.309 218 R C -1.233 175.022 176.300 -0.075 0.000 1.059 218 R CA -0.028 56.049 56.100 -0.038 0.000 0.981 218 R CB 0.066 30.361 30.300 -0.008 0.000 0.972 218 R HN 0.446 nan 8.270 nan 0.000 0.437 219 V N 4.717 124.606 119.914 -0.042 0.000 2.328 219 V HA 0.175 4.297 4.120 0.002 0.000 0.278 219 V C -0.309 175.700 176.094 -0.143 0.000 1.021 219 V CA -0.561 61.674 62.300 -0.107 0.000 0.838 219 V CB 1.206 32.976 31.823 -0.088 0.000 0.999 219 V HN 0.708 nan 8.190 nan 0.000 0.447 220 E N 3.216 123.325 120.200 -0.153 0.000 2.145 220 E HA 0.392 4.743 4.350 0.002 0.000 0.270 220 E C -0.399 176.125 176.600 -0.127 0.000 0.906 220 E CA -0.406 55.960 56.400 -0.056 0.000 0.761 220 E CB 1.041 30.767 29.700 0.044 0.000 1.116 220 E HN 0.541 nan 8.360 nan 0.000 0.408 221 Y N 1.604 121.930 120.300 0.044 0.000 2.546 221 Y HA 0.103 4.655 4.550 0.003 0.000 0.287 221 Y C 0.577 176.581 175.900 0.173 0.000 1.158 221 Y CA 0.333 58.491 58.100 0.097 0.000 1.307 221 Y CB 0.543 39.032 38.460 0.048 0.000 1.036 221 Y HN 0.428 nan 8.280 nan 0.000 0.532 222 D N 0.432 120.943 120.400 0.186 0.000 2.373 222 D HA 0.035 4.677 4.640 0.002 0.000 0.227 222 D C 0.693 176.953 176.300 -0.067 0.000 1.091 222 D CA -0.042 53.989 54.000 0.052 0.000 0.840 222 D CB 1.276 42.102 40.800 0.044 0.000 1.060 222 D HN 0.261 nan 8.370 nan 0.000 0.502 223 Q N 3.705 123.286 119.800 -0.364 0.000 1.967 223 Q HA -0.168 4.173 4.340 0.002 0.000 0.202 223 Q C 1.807 177.623 176.000 -0.306 0.000 0.985 223 Q CA 1.204 56.700 55.803 -0.512 0.000 0.839 223 Q CB 0.125 28.148 28.738 -1.193 0.000 0.906 223 Q HN 0.545 nan 8.270 nan 0.000 0.423 224 M N 0.585 119.982 119.600 -0.338 0.000 2.192 224 M HA -0.227 4.255 4.480 0.002 0.000 0.259 224 M C 1.853 178.144 176.300 -0.014 0.000 1.071 224 M CA 1.660 56.849 55.300 -0.184 0.000 1.082 224 M CB -0.727 31.778 32.600 -0.159 0.000 1.373 224 M HN 0.210 nan 8.290 nan 0.000 0.408 225 K N -0.447 119.955 120.400 0.003 0.000 2.076 225 K HA 0.030 4.351 4.320 0.002 0.000 0.204 225 K C 2.111 178.781 176.600 0.115 0.000 1.051 225 K CA 1.179 57.499 56.287 0.056 0.000 0.949 225 K CB -0.122 32.407 32.500 0.048 0.000 0.726 225 K HN 0.285 nan 8.250 nan 0.000 0.443 226 A N 0.796 123.707 122.820 0.152 0.000 1.933 226 A HA -0.143 4.178 4.320 0.002 0.000 0.218 226 A C 1.776 179.537 177.584 0.294 0.000 1.175 226 A CA 1.269 53.435 52.037 0.215 0.000 0.628 226 A CB -0.594 18.559 19.000 0.254 0.000 0.814 226 A HN 0.183 nan 8.150 nan 0.000 0.444 227 F N 0.620 120.597 119.950 0.045 0.000 2.502 227 F HA 0.049 4.578 4.527 0.004 0.000 0.298 227 F C 0.999 176.827 175.800 0.047 0.000 1.111 227 F CA 0.045 58.079 58.000 0.057 0.000 1.445 227 F CB -0.386 38.633 39.000 0.032 0.000 1.081 227 F HN 0.267 nan 8.300 nan 0.000 0.558 228 E N 0.128 120.448 120.200 0.199 0.000 2.493 228 E HA 0.183 4.534 4.350 0.002 0.000 0.255 228 E C 1.236 177.886 176.600 0.082 0.000 0.999 228 E CA 0.579 57.048 56.400 0.116 0.000 0.934 228 E CB -0.058 29.694 29.700 0.087 0.000 0.940 228 E HN 0.390 nan 8.360 nan 0.000 0.473 229 G N 2.807 111.642 108.800 0.059 0.000 2.321 229 G HA2 -0.301 3.661 3.960 0.002 0.000 0.287 229 G HA3 -0.301 3.661 3.960 0.002 0.000 0.287 229 G C 0.275 175.195 174.900 0.034 0.000 1.018 229 G CA 0.227 45.349 45.100 0.037 0.000 0.855 229 G HN 0.692 nan 8.290 nan 0.000 0.507 230 A N -0.902 121.930 122.820 0.021 0.000 2.322 230 A HA 0.652 4.973 4.320 0.002 0.000 0.269 230 A C 1.066 178.647 177.584 -0.004 0.000 1.094 230 A CA 0.355 52.402 52.037 0.016 0.000 0.807 230 A CB 0.586 19.550 19.000 -0.060 0.000 1.047 230 A HN 0.195 nan 8.150 nan 0.000 0.487 231 D N -0.451 119.990 120.400 0.068 0.000 2.379 231 D HA 0.183 4.824 4.640 0.002 0.000 0.218 231 D C -0.809 175.422 176.300 -0.116 0.000 1.006 231 D CA 1.215 55.223 54.000 0.014 0.000 0.893 231 D CB 0.277 41.202 40.800 0.208 0.000 1.019 231 D HN 0.419 nan 8.370 nan 0.000 0.503 232 F N 0.843 120.820 119.950 0.045 0.000 2.547 232 F HA 0.372 4.899 4.527 0.000 0.000 0.316 232 F C -0.276 175.552 175.800 0.048 0.000 1.121 232 F CA -0.918 57.144 58.000 0.104 0.000 0.911 232 F CB 2.121 41.218 39.000 0.162 0.000 1.179 232 F HN -0.307 nan 8.300 nan 0.000 0.443 233 I N 3.831 124.483 120.570 0.138 0.000 2.359 233 I HA 0.128 4.299 4.170 0.002 0.000 0.284 233 I C -1.077 175.053 176.117 0.021 0.000 1.018 233 I CA -0.819 60.482 61.300 0.002 0.000 1.173 233 I CB 0.978 38.928 38.000 -0.083 0.000 1.326 233 I HN 0.550 nan 8.210 nan 0.000 0.462 234 Y N 6.497 126.739 120.300 -0.098 0.000 2.804 234 Y HA 0.628 5.179 4.550 0.001 0.000 0.330 234 Y C 0.463 176.219 175.900 -0.240 0.000 1.092 234 Y CA -0.743 57.162 58.100 -0.326 0.000 1.315 234 Y CB 0.762 38.828 38.460 -0.657 0.000 1.188 234 Y HN 0.640 nan 8.280 nan 0.000 0.512 235 A N 4.679 127.262 122.820 -0.395 0.000 2.388 235 A HA 0.677 4.998 4.320 0.002 0.000 0.257 235 A C -0.605 176.647 177.584 -0.553 0.000 1.095 235 A CA -0.344 51.587 52.037 -0.176 0.000 0.791 235 A CB 0.540 19.655 19.000 0.192 0.000 1.029 235 A HN 0.598 nan 8.150 nan 0.000 0.489 236 K N 1.451 121.697 120.400 -0.257 0.000 2.592 236 K HA 0.157 4.479 4.320 0.002 0.000 0.259 236 K C -1.338 175.244 176.600 -0.029 0.000 0.937 236 K CA -0.328 55.791 56.287 -0.281 0.000 0.874 236 K CB 0.846 33.156 32.500 -0.318 0.000 1.339 236 K HN 0.824 nan 8.250 nan 0.000 0.425 237 N N 3.039 121.656 118.700 -0.139 0.000 2.495 237 N HA 0.632 5.374 4.740 0.002 0.000 0.280 237 N C -1.161 174.378 175.510 0.049 0.000 1.168 237 N CA -0.091 52.734 53.050 -0.375 0.000 0.978 237 N CB 0.810 39.048 38.487 -0.414 0.000 1.191 237 N HN 0.596 nan 8.380 nan 0.000 0.497 238 W N 0.441 121.677 121.300 -0.107 0.000 3.419 238 W HA 0.681 5.342 4.660 0.001 0.000 0.298 238 W C -1.654 174.992 176.519 0.211 0.000 1.260 238 W CA -1.057 56.325 57.345 0.062 0.000 1.199 238 W CB 0.125 29.642 29.460 0.095 0.000 1.349 238 W HN 0.568 nan 8.180 nan 0.000 0.557 239 A N 2.443 125.537 122.820 0.456 0.000 2.351 239 A HA 0.736 5.057 4.320 0.002 0.000 0.257 239 A C 0.728 178.599 177.584 0.478 0.000 1.087 239 A CA -0.094 52.162 52.037 0.366 0.000 0.798 239 A CB -0.015 19.058 19.000 0.122 0.000 1.033 239 A HN 1.730 nan 8.150 nan 0.000 0.488 240 A N -0.182 122.856 122.820 0.362 0.000 2.567 240 A HA 0.258 4.579 4.320 0.002 0.000 0.236 240 A C 0.398 178.173 177.584 0.318 0.000 1.088 240 A CA 1.413 53.600 52.037 0.250 0.000 0.776 240 A CB -0.184 18.765 19.000 -0.085 0.000 1.033 240 A HN 1.782 nan 8.150 nan 0.000 0.513 241 Y N 0.095 120.531 120.300 0.226 0.000 2.550 241 Y HA 0.332 4.883 4.550 0.003 0.000 0.275 241 Y C 0.305 176.312 175.900 0.178 0.000 1.148 241 Y CA -0.222 58.061 58.100 0.304 0.000 1.200 241 Y CB 0.059 38.692 38.460 0.289 0.000 1.299 241 Y HN 0.437 nan 8.280 nan 0.000 0.509 242 L N 2.041 123.195 121.223 -0.115 0.000 2.455 242 L HA 0.192 4.533 4.340 0.002 0.000 0.272 242 L C 1.606 178.356 176.870 -0.200 0.000 1.174 242 L CA 0.732 55.435 54.840 -0.227 0.000 0.869 242 L CB -0.193 41.833 42.059 -0.054 0.000 1.130 242 L HN 0.616 nan 8.230 nan 0.000 0.474 243 G N 3.420 112.075 108.800 -0.242 0.000 2.679 243 G HA2 -0.416 3.546 3.960 0.002 0.000 0.373 243 G HA3 -0.416 3.546 3.960 0.002 0.000 0.373 243 G C 0.782 175.621 174.900 -0.103 0.000 1.114 243 G CA 0.842 45.845 45.100 -0.161 0.000 0.898 243 G HN 0.812 nan 8.290 nan 0.000 0.648 244 D N 1.373 121.729 120.400 -0.074 0.000 2.309 244 D HA -0.053 4.588 4.640 0.002 0.000 0.212 244 D C 1.610 177.883 176.300 -0.046 0.000 0.968 244 D CA 0.893 54.863 54.000 -0.049 0.000 0.882 244 D CB -0.139 40.633 40.800 -0.048 0.000 0.918 244 D HN 0.330 nan 8.370 nan 0.000 0.503 245 N N 0.210 118.873 118.700 -0.061 0.000 2.251 245 N HA -0.065 4.677 4.740 0.002 0.000 0.217 245 N C -0.046 175.417 175.510 -0.079 0.000 1.124 245 N CA -0.250 52.752 53.050 -0.080 0.000 0.843 245 N CB 0.129 38.547 38.487 -0.115 0.000 1.024 245 N HN 0.208 nan 8.380 nan 0.000 0.501 246 Y N 1.965 122.165 120.300 -0.167 0.000 2.805 246 Y HA 0.128 4.679 4.550 0.002 0.000 0.331 246 Y C 1.441 177.129 175.900 -0.353 0.000 1.241 246 Y CA 0.747 58.737 58.100 -0.183 0.000 1.546 246 Y CB -0.093 38.291 38.460 -0.126 0.000 1.248 246 Y HN 0.393 nan 8.280 nan 0.000 0.559 247 G N 4.007 111.992 108.800 -1.357 0.000 2.221 247 G HA2 -0.279 3.683 3.960 0.002 0.000 0.265 247 G HA3 -0.279 3.683 3.960 0.002 0.000 0.265 247 G C -0.252 174.125 174.900 -0.871 0.000 1.041 247 G CA 0.334 44.142 45.100 -2.153 0.000 0.807 247 G HN 0.723 nan 8.290 nan 0.000 0.502 248 Q N -1.086 118.460 119.800 -0.424 0.000 2.351 248 Q HA 0.769 5.110 4.340 0.002 0.000 0.273 248 Q C 0.234 176.210 176.000 -0.039 0.000 1.077 248 Q CA -0.809 54.885 55.803 -0.182 0.000 0.843 248 Q CB 1.205 29.856 28.738 -0.146 0.000 1.367 248 Q HN 0.318 nan 8.270 nan 0.000 0.449 249 I N 4.224 124.803 120.570 0.015 0.000 2.307 249 I HA 0.098 4.269 4.170 0.002 0.000 0.287 249 I C 0.670 176.814 176.117 0.046 0.000 1.054 249 I CA -0.071 61.299 61.300 0.117 0.000 1.218 249 I CB 0.584 38.663 38.000 0.131 0.000 1.398 249 I HN 0.596 nan 8.210 nan 0.000 0.475 250 L N 4.241 125.441 121.223 -0.039 0.000 2.093 250 L HA -0.036 4.305 4.340 0.002 0.000 0.208 250 L C 1.003 177.843 176.870 -0.049 0.000 1.085 250 L CA 0.800 55.525 54.840 -0.192 0.000 0.755 250 L CB -0.509 41.188 42.059 -0.602 0.000 0.904 250 L HN 0.754 nan 8.230 nan 0.000 0.435 251 S N -1.614 114.154 115.700 0.113 0.000 2.615 251 S HA 0.316 4.787 4.470 0.002 0.000 0.268 251 S C -0.304 174.483 174.600 0.311 0.000 1.146 251 S CA -0.158 58.131 58.200 0.149 0.000 0.818 251 S CB 1.712 64.955 63.200 0.070 0.000 1.111 251 S HN 0.071 nan 8.310 nan 0.000 0.465 252 T N -1.062 113.639 114.554 0.246 0.000 3.630 252 T HA 0.351 4.702 4.350 0.002 0.000 0.238 252 T C -0.828 174.008 174.700 0.226 0.000 1.195 252 T CA -0.395 61.853 62.100 0.247 0.000 1.433 252 T CB -0.109 68.841 68.868 0.137 0.000 0.940 252 T HN 0.611 nan 8.240 nan 0.000 0.641 253 D N 1.735 122.326 120.400 0.319 0.000 2.349 253 D HA 0.111 4.752 4.640 0.002 0.000 0.266 253 D C 1.315 177.817 176.300 0.336 0.000 1.293 253 D CA -0.393 53.790 54.000 0.304 0.000 0.926 253 D CB 0.802 41.806 40.800 0.340 0.000 1.090 253 D HN 0.358 nan 8.370 nan 0.000 0.502 254 R N 3.037 123.662 120.500 0.207 0.000 2.285 254 R HA -0.040 4.301 4.340 0.002 0.000 0.213 254 R C 0.989 177.389 176.300 0.166 0.000 1.068 254 R CA 0.274 56.464 56.100 0.151 0.000 1.004 254 R CB 0.006 30.354 30.300 0.079 0.000 0.873 254 R HN 0.442 nan 8.270 nan 0.000 0.467 255 N N -0.177 118.653 118.700 0.218 0.000 2.520 255 N HA -0.143 4.599 4.740 0.002 0.000 0.185 255 N C 0.618 176.165 175.510 0.062 0.000 1.068 255 N CA 0.909 54.029 53.050 0.116 0.000 0.911 255 N CB 0.013 38.559 38.487 0.098 0.000 0.961 255 N HN 0.339 nan 8.380 nan 0.000 0.446 256 W N 0.831 122.183 121.300 0.087 0.000 3.211 256 W HA 0.196 4.858 4.660 0.003 0.000 0.292 256 W C 0.400 176.931 176.519 0.020 0.000 1.268 256 W CA -0.154 57.251 57.345 0.100 0.000 1.702 256 W CB -0.348 29.316 29.460 0.339 0.000 1.092 256 W HN -0.297 nan 8.180 nan 0.000 0.643 257 T N 2.174 116.827 114.554 0.165 0.000 2.765 257 T HA 0.062 4.413 4.350 0.002 0.000 0.284 257 T C 0.491 175.208 174.700 0.028 0.000 0.946 257 T CA 0.094 62.233 62.100 0.064 0.000 1.185 257 T CB 0.389 69.271 68.868 0.023 0.000 0.887 257 T HN -0.366 nan 8.240 nan 0.000 0.532 258 V N 5.210 125.164 119.914 0.066 0.000 2.450 258 V HA 0.256 4.377 4.120 0.002 0.000 0.264 258 V C 1.223 177.300 176.094 -0.030 0.000 0.996 258 V CA 0.237 62.579 62.300 0.071 0.000 1.138 258 V CB -0.749 31.224 31.823 0.250 0.000 1.051 258 V HN 1.010 nan 8.190 nan 0.000 0.470 259 G N 2.736 111.511 108.800 -0.042 0.000 2.971 259 G HA2 0.332 4.294 3.960 0.002 0.000 0.235 259 G HA3 0.332 4.294 3.960 0.002 0.000 0.235 259 G C 0.540 175.416 174.900 -0.039 0.000 1.351 259 G CA -0.077 44.986 45.100 -0.061 0.000 1.039 259 G HN 0.486 nan 8.290 nan 0.000 0.563 260 D N -0.699 119.677 120.400 -0.040 0.000 2.117 260 D HA -0.119 4.522 4.640 0.002 0.000 0.197 260 D C 2.252 178.548 176.300 -0.007 0.000 0.987 260 D CA 0.880 54.869 54.000 -0.020 0.000 0.829 260 D CB -0.081 40.705 40.800 -0.024 0.000 0.961 260 D HN 0.397 nan 8.370 nan 0.000 0.460 261 R N -0.311 120.172 120.500 -0.029 0.000 2.134 261 R HA -0.257 4.084 4.340 0.002 0.000 0.248 261 R C 2.149 178.424 176.300 -0.041 0.000 1.143 261 R CA 2.088 58.164 56.100 -0.040 0.000 0.957 261 R CB -0.071 30.190 30.300 -0.066 0.000 0.867 261 R HN 0.226 nan 8.270 nan 0.000 0.441 262 Q N -0.950 118.811 119.800 -0.066 0.000 2.187 262 Q HA 0.005 4.346 4.340 0.002 0.000 0.199 262 Q C 2.018 178.174 176.000 0.260 0.000 0.957 262 Q CA 1.152 56.901 55.803 -0.091 0.000 0.857 262 Q CB 0.066 28.512 28.738 -0.488 0.000 0.929 262 Q HN 0.275 nan 8.270 nan 0.000 0.453 263 M N 0.001 119.743 119.600 0.236 0.000 2.175 263 M HA 0.002 4.483 4.480 0.002 0.000 0.264 263 M C 2.162 178.541 176.300 0.132 0.000 1.063 263 M CA 1.394 56.833 55.300 0.232 0.000 1.119 263 M CB -1.184 31.495 32.600 0.132 0.000 1.377 263 M HN 0.289 nan 8.290 nan 0.000 0.415 264 A N 0.113 122.982 122.820 0.081 0.000 1.917 264 A HA -0.120 4.201 4.320 0.002 0.000 0.219 264 A C 2.246 179.863 177.584 0.055 0.000 1.182 264 A CA 1.941 54.005 52.037 0.046 0.000 0.633 264 A CB -1.034 17.979 19.000 0.023 0.000 0.819 264 A HN 0.323 nan 8.150 nan 0.000 0.448 265 V N 0.909 120.872 119.914 0.082 0.000 3.444 265 V HA -0.056 4.066 4.120 0.002 0.000 0.271 265 V C 1.525 177.680 176.094 0.101 0.000 1.188 265 V CA 1.338 63.689 62.300 0.085 0.000 1.168 265 V CB -1.892 29.985 31.823 0.091 0.000 0.810 265 V HN 0.799 nan 8.190 nan 0.000 0.500 266 T N -2.308 112.308 114.554 0.103 0.000 2.902 266 T HA 0.150 4.501 4.350 0.002 0.000 0.280 266 T C 0.343 175.047 174.700 0.006 0.000 0.992 266 T CA -0.610 61.522 62.100 0.054 0.000 1.015 266 T CB 0.804 69.683 68.868 0.017 0.000 1.044 266 T HN 0.277 nan 8.240 nan 0.000 0.520 267 N N 1.537 120.224 118.700 -0.021 0.000 3.193 267 N HA -0.043 4.699 4.740 0.002 0.000 0.312 267 N C 0.326 175.777 175.510 -0.098 0.000 1.261 267 N CA -0.054 52.969 53.050 -0.044 0.000 1.208 267 N CB -0.943 37.522 38.487 -0.037 0.000 1.471 267 N HN 0.828 nan 8.380 nan 0.000 0.548 268 N N 0.650 119.301 118.700 -0.082 0.000 2.689 268 N HA -0.246 4.495 4.740 0.002 0.000 0.263 268 N C -0.567 174.807 175.510 -0.228 0.000 0.987 268 N CA -0.053 52.926 53.050 -0.119 0.000 0.782 268 N CB -0.409 38.006 38.487 -0.120 0.000 0.903 268 N HN 0.449 nan 8.380 nan 0.000 0.547 269 A N 1.385 124.092 122.820 -0.188 0.000 2.366 269 A HA 0.329 4.650 4.320 0.002 0.000 0.249 269 A C -0.251 177.185 177.584 -0.247 0.000 1.084 269 A CA -0.142 51.729 52.037 -0.277 0.000 0.794 269 A CB 0.278 19.183 19.000 -0.159 0.000 1.034 269 A HN 0.441 nan 8.150 nan 0.000 0.491 270 Y N -0.312 119.787 120.300 -0.335 0.000 2.309 270 Y HA 0.331 4.885 4.550 0.008 0.000 0.327 270 Y C 0.060 175.921 175.900 -0.065 0.000 1.172 270 Y CA 0.126 58.067 58.100 -0.264 0.000 1.280 270 Y CB 0.825 38.955 38.460 -0.551 0.000 1.234 270 Y HN 0.606 nan 8.280 nan 0.000 0.512 271 F N 4.619 124.624 119.950 0.092 0.000 2.408 271 F HA 0.572 5.098 4.527 -0.000 0.000 0.344 271 F C -0.773 175.076 175.800 0.083 0.000 1.112 271 F CA -0.939 57.107 58.000 0.076 0.000 1.096 271 F CB 0.550 39.587 39.000 0.062 0.000 1.129 271 F HN 0.420 nan 8.300 nan 0.000 0.486 272 M N 4.565 123.675 119.600 -0.817 0.000 2.755 272 M HA 0.442 4.923 4.480 0.002 0.000 0.298 272 M C -1.511 174.297 176.300 -0.821 0.000 1.251 272 M CA -0.871 54.114 55.300 -0.525 0.000 0.817 272 M CB 2.375 34.954 32.600 -0.036 0.000 1.760 272 M HN 0.650 nan 8.290 nan 0.000 0.473 273 H N -0.514 118.230 119.070 -0.543 0.000 2.987 273 H HA 0.102 4.659 4.556 0.002 0.000 0.285 273 H C -0.312 174.851 175.328 -0.275 0.000 1.176 273 H CA -0.834 54.893 56.048 -0.535 0.000 1.596 273 H CB 1.065 30.626 29.762 -0.335 0.000 2.044 273 H HN 1.003 nan 8.280 nan 0.000 0.500 274 C N 2.628 121.936 119.300 0.013 0.000 2.456 274 C HA 0.367 4.829 4.460 0.002 0.000 0.279 274 C C 0.738 175.839 174.990 0.185 0.000 1.427 274 C CA 0.033 59.114 59.018 0.104 0.000 1.778 274 C CB -1.372 26.396 27.740 0.047 0.000 1.842 274 C HN 0.619 nan 8.230 nan 0.000 0.531 275 L N -0.896 120.516 121.223 0.314 0.000 0.588 275 L HA -0.089 4.252 4.340 0.002 0.000 0.356 275 L C -2.279 174.658 176.870 0.112 0.000 1.005 275 L CA 0.337 55.203 54.840 0.043 0.000 1.223 275 L CB -1.527 40.535 42.059 0.004 0.000 0.021 275 L HN 0.147 nan 8.230 nan 0.000 0.093 276 P HA 0.400 nan 4.420 nan 0.000 0.271 276 P C -1.095 176.138 177.300 -0.111 0.000 1.233 276 P CA -0.272 62.828 63.100 -0.000 0.000 0.789 276 P CB 0.592 32.322 31.700 0.051 0.000 0.951 277 V N 1.665 121.462 119.914 -0.195 0.000 2.623 277 V HA 0.383 4.504 4.120 0.002 0.000 0.304 277 V C -0.011 176.000 176.094 -0.138 0.000 1.054 277 V CA -0.752 61.363 62.300 -0.309 0.000 0.882 277 V CB 1.925 33.424 31.823 -0.540 0.000 1.002 277 V HN 0.379 nan 8.190 nan 0.000 0.424 278 R N 3.399 123.843 120.500 -0.095 0.000 2.210 278 R HA 0.455 4.796 4.340 0.002 0.000 0.338 278 R C 0.015 176.256 176.300 -0.098 0.000 1.062 278 R CA -0.509 55.524 56.100 -0.112 0.000 0.902 278 R CB 0.881 31.060 30.300 -0.202 0.000 1.050 278 R HN 0.612 nan 8.270 nan 0.000 0.461 279 R N 2.668 123.116 120.500 -0.085 0.000 2.537 279 R HA 0.006 4.347 4.340 0.002 0.000 0.280 279 R C 0.184 176.440 176.300 -0.072 0.000 1.058 279 R CA -0.178 55.877 56.100 -0.075 0.000 1.057 279 R CB 0.328 30.588 30.300 -0.066 0.000 0.973 279 R HN 0.716 nan 8.270 nan 0.000 0.438 280 N N 1.208 119.868 118.700 -0.067 0.000 2.776 280 N HA -0.193 4.549 4.740 0.002 0.000 0.250 280 N C -0.236 175.239 175.510 -0.059 0.000 1.112 280 N CA 1.183 54.198 53.050 -0.058 0.000 0.733 280 N CB -0.388 38.069 38.487 -0.050 0.000 1.097 280 N HN 0.576 nan 8.380 nan 0.000 0.558 281 M N -1.346 118.212 119.600 -0.070 0.000 2.078 281 M HA 0.235 4.717 4.480 0.002 0.000 0.180 281 M C 1.653 177.905 176.300 -0.079 0.000 1.844 281 M CA 0.177 55.423 55.300 -0.090 0.000 0.975 281 M CB -0.486 32.024 32.600 -0.151 0.000 1.511 281 M HN -0.087 nan 8.290 nan 0.000 0.607 282 I N -0.041 120.493 120.570 -0.060 0.000 2.162 282 I HA 0.037 4.209 4.170 0.002 0.000 0.238 282 I C 1.106 177.258 176.117 0.058 0.000 1.076 282 I CA 1.085 62.388 61.300 0.006 0.000 1.353 282 I CB -0.366 37.704 38.000 0.117 0.000 1.063 282 I HN 0.109 nan 8.210 nan 0.000 0.408 283 V N -0.238 119.689 119.914 0.022 0.000 3.007 283 V HA 0.372 4.493 4.120 0.002 0.000 0.311 283 V C -0.215 175.805 176.094 -0.124 0.000 1.120 283 V CA -0.495 61.762 62.300 -0.071 0.000 0.980 283 V CB 2.206 33.905 31.823 -0.206 0.000 1.033 283 V HN 0.256 nan 8.190 nan 0.000 0.429 284 T N 3.671 118.132 114.554 -0.155 0.000 2.900 284 T HA 0.107 4.458 4.350 0.002 0.000 0.307 284 T C 0.689 175.308 174.700 -0.135 0.000 1.065 284 T CA 0.129 62.155 62.100 -0.122 0.000 1.105 284 T CB 0.558 69.361 68.868 -0.108 0.000 0.979 284 T HN 0.849 nan 8.240 nan 0.000 0.544 285 D N 1.452 121.796 120.400 -0.093 0.000 2.087 285 D HA -0.122 4.519 4.640 0.002 0.000 0.192 285 D C 1.842 178.090 176.300 -0.087 0.000 0.993 285 D CA 1.244 55.196 54.000 -0.080 0.000 0.828 285 D CB -0.158 40.609 40.800 -0.056 0.000 0.968 285 D HN 0.542 nan 8.370 nan 0.000 0.448 286 D N 0.253 120.606 120.400 -0.078 0.000 2.126 286 D HA -0.138 4.503 4.640 0.002 0.000 0.190 286 D C 2.275 178.517 176.300 -0.097 0.000 1.001 286 D CA 0.852 54.810 54.000 -0.070 0.000 0.841 286 D CB -0.385 40.380 40.800 -0.058 0.000 0.949 286 D HN 0.112 nan 8.370 nan 0.000 0.446 287 V N 1.316 121.137 119.914 -0.155 0.000 2.490 287 V HA -0.167 3.954 4.120 0.002 0.000 0.250 287 V C 2.437 178.353 176.094 -0.297 0.000 1.061 287 V CA 0.902 63.060 62.300 -0.236 0.000 1.064 287 V CB -0.226 31.381 31.823 -0.359 0.000 0.670 287 V HN 0.184 nan 8.190 nan 0.000 0.461 288 I N -0.398 120.006 120.570 -0.276 0.000 2.716 288 I HA -0.101 4.070 4.170 0.002 0.000 0.259 288 I C 2.337 178.436 176.117 -0.031 0.000 1.172 288 I CA 1.112 62.320 61.300 -0.153 0.000 1.478 288 I CB 0.131 38.069 38.000 -0.102 0.000 1.104 288 I HN 0.367 nan 8.210 nan 0.000 0.439 289 E N 0.405 120.577 120.200 -0.046 0.000 2.299 289 E HA -0.042 4.310 4.350 0.002 0.000 0.193 289 E C 1.109 177.711 176.600 0.002 0.000 0.998 289 E CA 0.401 56.793 56.400 -0.014 0.000 0.851 289 E CB 0.034 29.721 29.700 -0.022 0.000 0.795 289 E HN 0.486 nan 8.360 nan 0.000 0.492 290 S N 1.902 117.597 115.700 -0.008 0.000 2.560 290 S HA -0.011 4.460 4.470 0.002 0.000 0.276 290 S C -1.341 173.288 174.600 0.048 0.000 1.350 290 S CA -0.955 57.253 58.200 0.013 0.000 1.024 290 S CB 0.613 63.814 63.200 0.001 0.000 0.864 290 S HN -0.108 nan 8.310 nan 0.000 0.536 291 P HA -0.072 nan 4.420 nan 0.000 0.223 291 P C 0.779 178.162 177.300 0.138 0.000 1.151 291 P CA 1.037 64.189 63.100 0.088 0.000 0.787 291 P CB 0.014 31.759 31.700 0.075 0.000 0.788 292 Q N -0.115 119.767 119.800 0.135 0.000 2.378 292 Q HA 0.037 4.379 4.340 0.002 0.000 0.205 292 Q C 1.255 177.409 176.000 0.257 0.000 0.954 292 Q CA 0.397 56.329 55.803 0.215 0.000 0.901 292 Q CB -0.776 28.027 28.738 0.109 0.000 0.981 292 Q HN 0.094 nan 8.270 nan 0.000 0.483 293 S N 1.337 117.152 115.700 0.193 0.000 2.437 293 S HA 0.145 4.617 4.470 0.002 0.000 0.304 293 S C 0.546 175.209 174.600 0.105 0.000 1.167 293 S CA -0.455 57.884 58.200 0.232 0.000 1.106 293 S CB -0.397 62.923 63.200 0.201 0.000 1.099 293 S HN 0.410 nan 8.310 nan 0.000 0.524 294 I N 3.475 124.041 120.570 -0.007 0.000 3.712 294 I HA 0.308 4.479 4.170 0.002 0.000 0.342 294 I C 0.970 177.008 176.117 -0.131 0.000 1.487 294 I CA -0.464 60.716 61.300 -0.200 0.000 1.179 294 I CB 0.075 37.671 38.000 -0.674 0.000 1.403 294 I HN 0.345 nan 8.210 nan 0.000 0.444 295 V N 1.568 121.477 119.914 -0.009 0.000 2.295 295 V HA -0.262 3.859 4.120 0.002 0.000 0.246 295 V C 2.377 178.464 176.094 -0.012 0.000 1.049 295 V CA 2.397 64.699 62.300 0.004 0.000 1.024 295 V CB -0.170 31.697 31.823 0.073 0.000 0.648 295 V HN 0.612 nan 8.190 nan 0.000 0.447 296 I N -0.231 120.337 120.570 -0.003 0.000 2.252 296 I HA -0.141 4.030 4.170 0.002 0.000 0.245 296 I C -0.223 175.891 176.117 -0.005 0.000 1.102 296 I CA 1.482 62.783 61.300 0.001 0.000 1.385 296 I CB -1.497 36.511 38.000 0.014 0.000 1.064 296 I HN 0.362 nan 8.210 nan 0.000 0.414 297 P HA -0.199 nan 4.420 nan 0.000 0.217 297 P C 1.465 178.756 177.300 -0.015 0.000 1.150 297 P CA 1.369 64.478 63.100 0.014 0.000 0.832 297 P CB -0.002 31.711 31.700 0.020 0.000 0.787 298 E N -0.006 120.157 120.200 -0.061 0.000 2.051 298 E HA -0.202 4.149 4.350 0.002 0.000 0.192 298 E C 1.936 178.517 176.600 -0.031 0.000 0.991 298 E CA 1.318 57.690 56.400 -0.046 0.000 0.799 298 E CB -0.619 29.055 29.700 -0.042 0.000 0.748 298 E HN 0.042 nan 8.360 nan 0.000 0.449 299 A N 1.392 124.201 122.820 -0.020 0.000 1.908 299 A HA -0.159 4.162 4.320 0.002 0.000 0.218 299 A C 2.464 180.033 177.584 -0.025 0.000 1.181 299 A CA 2.096 54.125 52.037 -0.013 0.000 0.627 299 A CB -0.982 18.017 19.000 -0.001 0.000 0.818 299 A HN 0.459 nan 8.150 nan 0.000 0.445 300 A N 0.204 123.011 122.820 -0.022 0.000 1.940 300 A HA -0.239 4.082 4.320 0.002 0.000 0.219 300 A C 1.815 179.361 177.584 -0.064 0.000 1.176 300 A CA 1.686 53.706 52.037 -0.029 0.000 0.631 300 A CB -0.950 18.046 19.000 -0.006 0.000 0.814 300 A HN 0.743 nan 8.150 nan 0.000 0.446 301 N N -0.890 117.765 118.700 -0.076 0.000 2.519 301 N HA -0.105 4.636 4.740 0.002 0.000 0.186 301 N C 1.529 176.925 175.510 -0.190 0.000 1.062 301 N CA 0.070 53.035 53.050 -0.140 0.000 0.910 301 N CB -0.047 38.361 38.487 -0.132 0.000 0.958 301 N HN 0.269 nan 8.380 nan 0.000 0.445 302 R N 1.299 121.718 120.500 -0.135 0.000 2.152 302 R HA -0.115 4.227 4.340 0.002 0.000 0.232 302 R C 1.825 178.031 176.300 -0.157 0.000 1.117 302 R CA 0.812 56.831 56.100 -0.135 0.000 0.981 302 R CB -0.384 29.880 30.300 -0.060 0.000 0.870 302 R HN 0.520 nan 8.270 nan 0.000 0.451 303 E N 0.243 120.356 120.200 -0.146 0.000 2.107 303 E HA -0.130 4.222 4.350 0.002 0.000 0.191 303 E C 1.688 178.147 176.600 -0.234 0.000 0.982 303 E CA 0.709 57.015 56.400 -0.157 0.000 0.809 303 E CB 0.086 29.710 29.700 -0.127 0.000 0.756 303 E HN 0.060 nan 8.360 nan 0.000 0.459 304 I N 1.345 121.751 120.570 -0.273 0.000 2.163 304 I HA -0.284 3.887 4.170 0.002 0.000 0.240 304 I C 2.666 178.478 176.117 -0.509 0.000 1.081 304 I CA 1.604 62.692 61.300 -0.353 0.000 1.353 304 I CB -0.724 37.059 38.000 -0.361 0.000 1.054 304 I HN 0.145 nan 8.210 nan 0.000 0.407 305 S N 0.919 116.226 115.700 -0.656 0.000 2.370 305 S HA -0.218 4.253 4.470 0.002 0.000 0.226 305 S C 2.231 176.437 174.600 -0.656 0.000 1.033 305 S CA 1.083 58.664 58.200 -1.032 0.000 1.011 305 S CB -1.112 61.517 63.200 -0.952 0.000 0.852 305 S HN 0.405 nan 8.310 nan 0.000 0.457 306 A N 1.925 124.492 122.820 -0.422 0.000 1.902 306 A HA -0.025 4.297 4.320 0.002 0.000 0.217 306 A C 2.458 179.813 177.584 -0.380 0.000 1.181 306 A CA 2.046 53.879 52.037 -0.340 0.000 0.623 306 A CB -1.651 17.231 19.000 -0.195 0.000 0.818 306 A HN 0.579 nan 8.150 nan 0.000 0.443 307 T N -0.096 114.252 114.554 -0.343 0.000 2.708 307 T HA -0.128 4.224 4.350 0.002 0.000 0.266 307 T C 1.903 176.398 174.700 -0.341 0.000 1.037 307 T CA 1.647 63.561 62.100 -0.311 0.000 1.146 307 T CB -0.587 68.112 68.868 -0.281 0.000 0.865 307 T HN 0.163 nan 8.240 nan 0.000 0.435 308 V N 1.425 121.113 119.914 -0.376 0.000 2.287 308 V HA -0.173 3.949 4.120 0.002 0.000 0.248 308 V C 2.709 178.614 176.094 -0.316 0.000 1.053 308 V CA 1.471 63.576 62.300 -0.325 0.000 1.027 308 V CB -0.917 30.732 31.823 -0.290 0.000 0.646 308 V HN 0.317 nan 8.190 nan 0.000 0.447 309 V N -0.710 118.954 119.914 -0.416 0.000 2.295 309 V HA -0.218 3.904 4.120 0.002 0.000 0.246 309 V C 2.388 178.212 176.094 -0.450 0.000 1.049 309 V CA 1.616 63.599 62.300 -0.529 0.000 1.024 309 V CB -0.612 30.688 31.823 -0.872 0.000 0.648 309 V HN 0.376 nan 8.190 nan 0.000 0.447 310 L N 0.174 121.117 121.223 -0.466 0.000 2.046 310 L HA -0.165 4.177 4.340 0.002 0.000 0.208 310 L C 2.404 179.119 176.870 -0.258 0.000 1.077 310 L CA 1.955 56.564 54.840 -0.385 0.000 0.747 310 L CB -1.103 40.747 42.059 -0.348 0.000 0.896 310 L HN 0.378 nan 8.230 nan 0.000 0.432 311 K N -0.856 119.384 120.400 -0.267 0.000 1.991 311 K HA -0.194 4.128 4.320 0.002 0.000 0.212 311 K C 2.245 178.724 176.600 -0.202 0.000 1.049 311 K CA 1.215 57.355 56.287 -0.245 0.000 0.932 311 K CB -0.045 32.247 32.500 -0.346 0.000 0.717 311 K HN 0.111 nan 8.250 nan 0.000 0.441 312 R N 0.755 121.133 120.500 -0.203 0.000 2.103 312 R HA -0.157 4.184 4.340 0.002 0.000 0.242 312 R C 2.467 178.698 176.300 -0.114 0.000 1.142 312 R CA 1.441 57.453 56.100 -0.146 0.000 0.960 312 R CB -0.926 29.297 30.300 -0.128 0.000 0.858 312 R HN 0.354 nan 8.270 nan 0.000 0.439 313 L N 0.531 121.679 121.223 -0.125 0.000 2.083 313 L HA -0.173 4.168 4.340 0.002 0.000 0.209 313 L C 2.576 179.410 176.870 -0.061 0.000 1.083 313 L CA 1.022 55.818 54.840 -0.073 0.000 0.752 313 L CB -0.431 41.583 42.059 -0.075 0.000 0.899 313 L HN 0.135 nan 8.230 nan 0.000 0.433 314 L N -0.448 120.727 121.223 -0.080 0.000 1.994 314 L HA -0.221 4.121 4.340 0.002 0.000 0.208 314 L C 2.553 179.392 176.870 -0.051 0.000 1.071 314 L CA 1.426 56.234 54.840 -0.054 0.000 0.745 314 L CB -0.522 41.503 42.059 -0.056 0.000 0.892 314 L HN 0.279 nan 8.230 nan 0.000 0.431 315 E N -0.345 119.812 120.200 -0.070 0.000 2.219 315 E HA -0.249 4.102 4.350 0.002 0.000 0.198 315 E C 1.536 178.083 176.600 -0.089 0.000 0.998 315 E CA 0.979 57.338 56.400 -0.069 0.000 0.818 315 E CB -0.262 29.388 29.700 -0.082 0.000 0.741 315 E HN 0.426 nan 8.360 nan 0.000 0.477 316 N N 0.561 119.206 118.700 -0.093 0.000 2.299 316 N HA 0.011 4.753 4.740 0.002 0.000 0.187 316 N C 0.101 175.572 175.510 -0.064 0.000 1.099 316 N CA -0.080 52.900 53.050 -0.116 0.000 0.867 316 N CB 0.371 38.794 38.487 -0.106 0.000 0.974 316 N HN 0.080 nan 8.380 nan 0.000 0.477 317 L N 3.062 124.264 121.223 -0.036 0.000 2.485 317 L HA 0.098 4.440 4.340 0.002 0.000 0.275 317 L C -1.152 175.712 176.870 -0.011 0.000 1.207 317 L CA -1.075 53.758 54.840 -0.011 0.000 0.855 317 L CB 0.093 42.152 42.059 -0.001 0.000 1.114 317 L HN 0.166 nan 8.230 nan 0.000 0.485 318 P HA 0.000 nan 4.420 nan 0.000 0.216 318 P CA 0.000 63.104 63.100 0.006 0.000 0.800 318 P CB 0.000 31.709 31.700 0.014 0.000 0.726