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 1v47_1_A DATA FIRST_RESID 4 DATA SEQUENCE TLPALEIGED ERLDLENLAT GAFFPVKGFM TREEALSVAH EMRLPTGEVW DATA SEQUENCE TIPILLQFRE KPRVGPGNTV ALLHGGERVA LLHVAEAYEL DLEALARAVF DATA SEQUENCE GTDSETHPGV ARLYGKGPYA LAGRVEVLKP RPRTPLEKTP EEVRAFFRQR DATA SEQUENCE GWRKVVAFQT RNAPHRAHEY LIRLGLELAD GVLVHPILGA KKPDDFPTEV DATA SEQUENCE IVEAYQALIR DFLPQERVAF FGLATPMRYA GPKEAVFHAL VRKNFGATHF DATA SEQUENCE LVGRDHAGVG DFYDPYAAHR IFDRLPPLGI EIVKVGAVFH CPLCGGIASE DATA SEQUENCE RTCPEGHREK RTAISMTKVR ALLREGKAPP SELVRPELLP ILRRGV 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.699 174.700 -0.002 0.000 1.109 4 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 4 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 5 L N 1.307 122.531 121.223 0.000 0.000 2.473 5 L HA 0.425 4.765 4.340 -0.000 0.000 0.268 5 L C -1.939 174.925 176.870 -0.010 0.000 1.215 5 L CA -1.792 53.047 54.840 -0.001 0.000 0.823 5 L CB -0.012 42.048 42.059 0.002 0.000 1.099 5 L HN 0.543 nan 8.230 nan 0.000 0.483 6 P HA 0.191 nan 4.420 nan 0.000 0.271 6 P C -1.136 176.145 177.300 -0.032 0.000 1.220 6 P CA -0.086 62.996 63.100 -0.031 0.000 0.768 6 P CB 1.008 32.683 31.700 -0.041 0.000 0.848 7 A N 3.667 126.468 122.820 -0.032 0.000 2.355 7 A HA 0.801 5.121 4.320 -0.000 0.000 0.324 7 A C -1.137 176.429 177.584 -0.031 0.000 1.117 7 A CA -0.649 51.375 52.037 -0.021 0.000 0.785 7 A CB 0.770 19.767 19.000 -0.006 0.000 1.254 7 A HN 0.497 nan 8.150 nan 0.000 0.453 8 L N 1.854 123.073 121.223 -0.008 0.000 2.438 8 L HA 0.364 4.704 4.340 -0.000 0.000 0.270 8 L C -0.408 176.520 176.870 0.098 0.000 0.972 8 L CA -0.751 54.097 54.840 0.014 0.000 0.831 8 L CB 2.018 44.046 42.059 -0.051 0.000 1.273 8 L HN 0.664 nan 8.230 nan 0.000 0.405 9 E N 4.011 124.276 120.200 0.110 0.000 2.398 9 E HA 0.407 4.757 4.350 -0.000 0.000 0.263 9 E C -0.546 176.153 176.600 0.164 0.000 1.046 9 E CA 0.042 56.514 56.400 0.121 0.000 0.908 9 E CB 1.847 31.603 29.700 0.094 0.000 0.963 9 E HN 0.526 nan 8.360 nan 0.000 0.431 10 I N -2.303 118.353 120.570 0.143 0.000 2.769 10 I HA 0.623 4.793 4.170 -0.000 0.000 0.298 10 I C 0.378 176.569 176.117 0.124 0.000 1.128 10 I CA -1.103 60.246 61.300 0.082 0.000 1.031 10 I CB 2.098 40.113 38.000 0.026 0.000 1.235 10 I HN 0.386 nan 8.210 nan 0.000 0.423 11 G N 2.736 111.561 108.800 0.041 0.000 2.553 11 G HA2 0.221 4.181 3.960 -0.000 0.000 0.278 11 G HA3 0.221 4.181 3.960 -0.000 0.000 0.278 11 G C 0.371 175.242 174.900 -0.048 0.000 1.349 11 G CA -0.272 44.876 45.100 0.081 0.000 1.037 11 G HN 0.805 nan 8.290 nan 0.000 0.508 12 E N -0.225 119.984 120.200 0.015 0.000 2.072 12 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 12 E C 2.042 178.608 176.600 -0.057 0.000 0.985 12 E CA 1.094 57.446 56.400 -0.081 0.000 0.801 12 E CB -0.146 29.595 29.700 0.067 0.000 0.750 12 E HN 0.421 nan 8.360 nan 0.000 0.452 13 D N 1.059 121.461 120.400 0.004 0.000 2.158 13 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 13 D C 1.856 178.189 176.300 0.055 0.000 0.995 13 D CA 1.158 55.184 54.000 0.043 0.000 0.846 13 D CB -0.124 40.706 40.800 0.051 0.000 0.941 13 D HN 0.161 nan 8.370 nan 0.000 0.456 14 E N 0.045 120.246 120.200 0.001 0.000 2.072 14 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 14 E C 2.031 178.661 176.600 0.050 0.000 0.982 14 E CA 0.556 56.970 56.400 0.024 0.000 0.803 14 E CB -0.134 29.503 29.700 -0.105 0.000 0.755 14 E HN 0.155 nan 8.360 nan 0.000 0.453 15 R N 0.309 120.752 120.500 -0.094 0.000 2.115 15 R HA -0.049 4.291 4.340 -0.000 0.000 0.230 15 R C 2.032 178.304 176.300 -0.046 0.000 1.111 15 R CA 0.838 56.866 56.100 -0.120 0.000 0.976 15 R CB -0.147 29.930 30.300 -0.372 0.000 0.870 15 R HN 0.194 nan 8.270 nan 0.000 0.445 16 L N 0.130 121.337 121.223 -0.027 0.000 2.072 16 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 16 L C 1.657 178.527 176.870 0.001 0.000 1.079 16 L CA 1.140 55.978 54.840 -0.004 0.000 0.752 16 L CB -0.338 41.736 42.059 0.024 0.000 0.906 16 L HN 0.139 nan 8.230 nan 0.000 0.436 17 D N 0.062 120.516 120.400 0.090 0.000 2.234 17 D HA -0.082 4.558 4.640 -0.000 0.000 0.205 17 D C 2.122 178.424 176.300 0.003 0.000 0.962 17 D CA 0.846 54.910 54.000 0.105 0.000 0.855 17 D CB -0.004 41.030 40.800 0.390 0.000 0.951 17 D HN 0.281 nan 8.370 nan 0.000 0.500 18 L N -0.429 120.872 121.223 0.130 0.000 2.156 18 L HA 0.066 4.406 4.340 -0.000 0.000 0.208 18 L C 1.692 178.514 176.870 -0.081 0.000 1.095 18 L CA 1.456 56.323 54.840 0.045 0.000 0.770 18 L CB -0.681 41.542 42.059 0.275 0.000 0.914 18 L HN -0.159 nan 8.230 nan 0.000 0.439 19 E N 0.455 120.611 120.200 -0.073 0.000 2.107 19 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 19 E C 1.731 178.217 176.600 -0.189 0.000 0.982 19 E CA 0.944 57.281 56.400 -0.104 0.000 0.809 19 E CB -0.226 29.430 29.700 -0.074 0.000 0.756 19 E HN 0.609 nan 8.360 nan 0.000 0.459 20 N N 0.934 119.449 118.700 -0.309 0.000 2.244 20 N HA -0.102 4.638 4.740 -0.000 0.000 0.183 20 N C 1.985 177.193 175.510 -0.503 0.000 1.016 20 N CA 0.689 53.419 53.050 -0.534 0.000 0.866 20 N CB -0.090 37.717 38.487 -1.133 0.000 0.980 20 N HN 0.166 nan 8.380 nan 0.000 0.430 21 L N 0.694 121.680 121.223 -0.396 0.000 2.005 21 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 21 L C 2.370 179.145 176.870 -0.158 0.000 1.072 21 L CA 1.118 55.817 54.840 -0.234 0.000 0.744 21 L CB -0.483 41.404 42.059 -0.286 0.000 0.895 21 L HN 0.075 nan 8.230 nan 0.000 0.433 22 A N -0.418 122.314 122.820 -0.147 0.000 2.070 22 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 22 A C 2.198 179.721 177.584 -0.102 0.000 1.159 22 A CA 1.984 53.962 52.037 -0.098 0.000 0.656 22 A CB -0.821 18.135 19.000 -0.075 0.000 0.800 22 A HN 0.549 nan 8.150 nan 0.000 0.453 23 T N -5.052 109.420 114.554 -0.137 0.000 3.086 23 T HA 0.410 4.760 4.350 -0.000 0.000 0.250 23 T C 1.352 175.952 174.700 -0.166 0.000 1.074 23 T CA 1.028 63.036 62.100 -0.152 0.000 0.988 23 T CB 0.148 68.913 68.868 -0.172 0.000 0.988 23 T HN 1.626 nan 8.240 nan 0.000 0.530 24 G N 0.800 109.530 108.800 -0.117 0.000 2.159 24 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.256 24 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.256 24 G C 1.111 175.994 174.900 -0.028 0.000 0.977 24 G CA 0.153 45.221 45.100 -0.053 0.000 0.652 24 G HN 1.010 nan 8.290 nan 0.000 0.531 25 A N -0.225 122.535 122.820 -0.100 0.000 1.930 25 A HA 0.330 4.650 4.320 -0.000 0.000 0.217 25 A C 1.848 179.642 177.584 0.350 0.000 1.175 25 A CA 1.743 53.785 52.037 0.009 0.000 0.627 25 A CB -0.328 18.653 19.000 -0.033 0.000 0.815 25 A HN 0.743 nan 8.150 nan 0.000 0.443 26 F N -1.742 118.288 119.950 0.132 0.000 2.732 26 F HA 0.203 4.729 4.527 -0.000 0.000 0.303 26 F C 0.654 176.412 175.800 -0.070 0.000 1.110 26 F CA -1.063 57.025 58.000 0.146 0.000 1.355 26 F CB 0.002 39.044 39.000 0.069 0.000 1.081 26 F HN 0.215 nan 8.300 nan 0.000 0.565 27 F N 5.020 125.016 119.950 0.076 0.000 2.642 27 F HA -0.036 4.491 4.527 -0.000 0.000 0.371 27 F C -1.334 174.461 175.800 -0.009 0.000 1.120 27 F CA -1.900 56.083 58.000 -0.029 0.000 1.331 27 F CB 0.508 39.502 39.000 -0.011 0.000 1.044 27 F HN -0.176 nan 8.300 nan 0.000 0.594 28 P HA -0.028 nan 4.420 nan 0.000 0.245 28 P C -0.248 176.622 177.300 -0.716 0.000 1.212 28 P CA 0.456 62.651 63.100 -1.509 0.000 0.774 28 P CB -0.106 30.836 31.700 -1.264 0.000 0.999 29 V N 1.466 120.963 119.914 -0.695 0.000 2.508 29 V HA 0.070 4.190 4.120 -0.000 0.000 0.281 29 V C 1.436 177.365 176.094 -0.277 0.000 1.041 29 V CA 0.527 62.485 62.300 -0.570 0.000 1.016 29 V CB 0.710 32.033 31.823 -0.833 0.000 0.984 29 V HN 0.049 nan 8.190 nan 0.000 0.478 30 K N 2.824 123.107 120.400 -0.195 0.000 2.374 30 K HA 0.442 4.762 4.320 -0.000 0.000 0.202 30 K C 0.590 177.120 176.600 -0.117 0.000 1.040 30 K CA 0.301 56.526 56.287 -0.103 0.000 1.085 30 K CB 1.264 33.735 32.500 -0.048 0.000 0.873 30 K HN 0.855 nan 8.250 nan 0.000 0.539 31 G N 0.251 108.959 108.800 -0.153 0.000 2.601 31 G HA2 0.354 4.314 3.960 -0.000 0.000 0.291 31 G HA3 0.354 4.314 3.960 -0.000 0.000 0.291 31 G C -1.417 173.383 174.900 -0.166 0.000 1.456 31 G CA -1.031 43.967 45.100 -0.171 0.000 0.804 31 G HN -0.011 nan 8.290 nan 0.000 0.499 32 F N 1.373 121.368 119.950 0.074 0.000 2.612 32 F HA 0.162 4.689 4.527 -0.000 0.000 0.389 32 F C 1.721 177.576 175.800 0.093 0.000 1.055 32 F CA 0.296 58.352 58.000 0.092 0.000 1.232 32 F CB 0.433 39.498 39.000 0.109 0.000 1.044 32 F HN 0.082 nan 8.300 nan 0.000 0.560 33 M N 2.780 122.524 119.600 0.240 0.000 2.250 33 M HA 0.099 4.579 4.480 -0.000 0.000 0.325 33 M C 0.709 177.132 176.300 0.206 0.000 1.084 33 M CA -0.084 55.309 55.300 0.156 0.000 1.161 33 M CB 0.392 33.054 32.600 0.104 0.000 1.481 33 M HN 0.711 nan 8.290 nan 0.000 0.449 34 T N -1.412 113.180 114.554 0.064 0.000 2.788 34 T HA 0.240 4.590 4.350 -0.000 0.000 0.280 34 T C 1.085 175.592 174.700 -0.323 0.000 0.984 34 T CA -0.810 61.241 62.100 -0.083 0.000 0.972 34 T CB 1.237 70.046 68.868 -0.097 0.000 1.039 34 T HN 0.760 nan 8.240 nan 0.000 0.530 35 R N 0.416 120.388 120.500 -0.879 0.000 2.083 35 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 35 R C 2.207 178.347 176.300 -0.266 0.000 1.137 35 R CA 2.175 57.794 56.100 -0.801 0.000 0.951 35 R CB -0.630 29.147 30.300 -0.872 0.000 0.851 35 R HN 0.972 nan 8.270 nan 0.000 0.434 36 E N 0.431 120.510 120.200 -0.202 0.000 2.058 36 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 36 E C 1.727 178.297 176.600 -0.050 0.000 0.997 36 E CA 1.605 57.950 56.400 -0.092 0.000 0.801 36 E CB -0.024 29.631 29.700 -0.075 0.000 0.746 36 E HN 0.468 nan 8.360 nan 0.000 0.450 37 E N 0.152 120.318 120.200 -0.057 0.000 2.058 37 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 37 E C 2.059 178.664 176.600 0.009 0.000 0.997 37 E CA 1.175 57.559 56.400 -0.026 0.000 0.801 37 E CB -0.206 29.473 29.700 -0.034 0.000 0.746 37 E HN 0.404 nan 8.360 nan 0.000 0.450 38 A N 1.029 123.861 122.820 0.021 0.000 1.883 38 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 38 A C 2.199 179.814 177.584 0.051 0.000 1.186 38 A CA 1.327 53.400 52.037 0.060 0.000 0.624 38 A CB -0.754 18.318 19.000 0.120 0.000 0.822 38 A HN 0.159 nan 8.150 nan 0.000 0.444 39 L N 0.255 121.519 121.223 0.068 0.000 2.056 39 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 39 L C 3.044 180.023 176.870 0.181 0.000 1.078 39 L CA 1.669 56.606 54.840 0.162 0.000 0.749 39 L CB -0.604 41.546 42.059 0.151 0.000 0.901 39 L HN 0.633 nan 8.230 nan 0.000 0.433 40 S N -0.842 114.914 115.700 0.092 0.000 2.406 40 S HA -0.102 4.368 4.470 -0.000 0.000 0.228 40 S C 1.925 176.560 174.600 0.059 0.000 1.020 40 S CA 0.869 59.117 58.200 0.079 0.000 0.965 40 S CB -0.654 62.570 63.200 0.039 0.000 0.798 40 S HN 0.145 nan 8.310 nan 0.000 0.488 41 V N 2.633 122.575 119.914 0.047 0.000 2.261 41 V HA -0.109 4.011 4.120 -0.000 0.000 0.246 41 V C 3.182 179.252 176.094 -0.041 0.000 1.047 41 V CA 1.798 64.127 62.300 0.049 0.000 1.015 41 V CB -1.472 30.423 31.823 0.120 0.000 0.642 41 V HN 0.669 nan 8.190 nan 0.000 0.446 42 A N -1.336 121.423 122.820 -0.102 0.000 1.933 42 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 42 A C 2.052 179.420 177.584 -0.360 0.000 1.175 42 A CA 1.797 53.668 52.037 -0.276 0.000 0.628 42 A CB -0.551 18.224 19.000 -0.375 0.000 0.814 42 A HN 0.720 nan 8.150 nan 0.000 0.444 43 H N -1.383 117.675 119.070 -0.020 0.000 2.557 43 H HA 0.158 4.714 4.556 -0.000 0.000 0.281 43 H C 0.977 176.293 175.328 -0.019 0.000 0.990 43 H CA 1.083 57.122 56.048 -0.015 0.000 1.278 43 H CB 0.373 30.132 29.762 -0.005 0.000 1.451 43 H HN 0.661 nan 8.280 nan 0.000 0.516 44 E N 0.492 120.744 120.200 0.087 0.000 2.562 44 E HA 0.154 4.504 4.350 -0.000 0.000 0.214 44 E C 0.150 176.754 176.600 0.006 0.000 0.979 44 E CA -0.127 56.299 56.400 0.043 0.000 1.002 44 E CB 0.835 30.562 29.700 0.046 0.000 1.048 44 E HN 0.149 nan 8.360 nan 0.000 0.488 45 M N 1.108 120.698 119.600 -0.015 0.000 2.653 45 M HA -0.217 4.263 4.480 -0.000 0.000 0.203 45 M C -0.579 175.725 176.300 0.008 0.000 0.502 45 M CA 0.989 56.265 55.300 -0.040 0.000 0.601 45 M CB -1.189 31.362 32.600 -0.081 0.000 2.228 45 M HN 0.064 nan 8.290 nan 0.000 0.711 46 R N -0.054 120.468 120.500 0.037 0.000 2.808 46 R HA 0.769 5.109 4.340 -0.000 0.000 0.272 46 R C -0.585 175.750 176.300 0.057 0.000 0.995 46 R CA -0.904 55.227 56.100 0.052 0.000 0.917 46 R CB 1.510 31.827 30.300 0.028 0.000 1.217 46 R HN 0.169 nan 8.270 nan 0.000 0.471 47 L N 1.810 123.057 121.223 0.041 0.000 2.416 47 L HA 0.297 4.637 4.340 -0.000 0.000 0.262 47 L C -1.252 175.613 176.870 -0.010 0.000 1.093 47 L CA -1.937 52.902 54.840 -0.002 0.000 0.801 47 L CB 1.056 43.079 42.059 -0.059 0.000 1.191 47 L HN 0.237 nan 8.230 nan 0.000 0.459 48 P HA -0.167 nan 4.420 nan 0.000 0.216 48 P C 1.220 178.509 177.300 -0.018 0.000 1.150 48 P CA 1.352 64.442 63.100 -0.017 0.000 0.843 48 P CB 0.006 31.691 31.700 -0.025 0.000 0.787 49 T N -5.457 109.080 114.554 -0.029 0.000 3.163 49 T HA 0.226 4.576 4.350 -0.000 0.000 0.260 49 T C 1.561 176.250 174.700 -0.018 0.000 1.156 49 T CA 0.756 62.840 62.100 -0.027 0.000 1.072 49 T CB -0.779 68.064 68.868 -0.041 0.000 0.937 49 T HN 0.274 nan 8.240 nan 0.000 0.528 50 G N 0.684 109.477 108.800 -0.011 0.000 2.232 50 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.226 50 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.226 50 G C -0.218 174.686 174.900 0.006 0.000 0.996 50 G CA -0.257 44.843 45.100 -0.000 0.000 0.626 50 G HN 0.603 nan 8.290 nan 0.000 0.509 51 E N 0.574 120.772 120.200 -0.004 0.000 2.366 51 E HA 0.503 4.853 4.350 -0.000 0.000 0.266 51 E C 0.720 177.355 176.600 0.059 0.000 1.051 51 E CA -0.357 56.050 56.400 0.011 0.000 0.884 51 E CB 1.562 31.239 29.700 -0.038 0.000 1.006 51 E HN 0.260 nan 8.360 nan 0.000 0.417 52 V N 3.957 123.916 119.914 0.075 0.000 2.655 52 V HA 0.096 4.216 4.120 -0.000 0.000 0.300 52 V C -0.328 175.891 176.094 0.208 0.000 1.044 52 V CA 0.160 62.513 62.300 0.087 0.000 1.095 52 V CB -0.048 31.802 31.823 0.045 0.000 0.952 52 V HN 0.562 nan 8.190 nan 0.000 0.485 53 W N 3.954 125.211 121.300 -0.072 0.000 3.818 53 W HA 0.276 4.936 4.660 -0.000 0.000 0.283 53 W C 0.185 176.643 176.519 -0.102 0.000 1.265 53 W CA -0.042 57.257 57.345 -0.077 0.000 1.226 53 W CB 2.217 31.626 29.460 -0.085 0.000 1.281 53 W HN 0.652 nan 8.180 nan 0.000 0.539 54 T N 0.604 114.766 114.554 -0.653 0.000 2.975 54 T HA 0.316 4.666 4.350 -0.000 0.000 0.261 54 T C 0.173 174.587 174.700 -0.478 0.000 0.984 54 T CA 0.134 61.968 62.100 -0.444 0.000 0.911 54 T CB 0.673 69.283 68.868 -0.430 0.000 1.127 54 T HN 0.132 nan 8.240 nan 0.000 0.514 55 I N 3.017 123.188 120.570 -0.664 0.000 2.382 55 I HA 0.461 4.631 4.170 -0.000 0.000 0.286 55 I C -2.967 173.080 176.117 -0.115 0.000 1.002 55 I CA -3.108 57.871 61.300 -0.534 0.000 1.135 55 I CB 1.458 38.838 38.000 -1.033 0.000 1.288 55 I HN -0.130 nan 8.210 nan 0.000 0.448 56 P HA 0.162 nan 4.420 nan 0.000 0.267 56 P C -0.488 176.837 177.300 0.041 0.000 1.209 56 P CA -0.038 63.081 63.100 0.032 0.000 0.763 56 P CB 0.427 32.124 31.700 -0.004 0.000 0.816 57 I N 5.620 126.258 120.570 0.114 0.000 2.306 57 I HA 0.286 4.456 4.170 -0.000 0.000 0.288 57 I C 0.183 176.487 176.117 0.312 0.000 1.036 57 I CA -0.207 61.200 61.300 0.178 0.000 1.221 57 I CB -0.326 37.760 38.000 0.143 0.000 1.385 57 I HN 0.210 nan 8.210 nan 0.000 0.472 58 L N 6.070 127.477 121.223 0.306 0.000 2.341 58 L HA 0.585 4.925 4.340 -0.000 0.000 0.267 58 L C -0.691 176.199 176.870 0.035 0.000 1.009 58 L CA -1.006 53.982 54.840 0.247 0.000 0.819 58 L CB 2.621 44.750 42.059 0.117 0.000 1.323 58 L HN 0.234 nan 8.230 nan 0.000 0.425 59 L N 2.279 123.372 121.223 -0.218 0.000 2.301 59 L HA 0.424 4.764 4.340 -0.000 0.000 0.278 59 L C -0.521 176.063 176.870 -0.477 0.000 1.022 59 L CA 0.223 54.694 54.840 -0.615 0.000 0.854 59 L CB 1.059 42.574 42.059 -0.906 0.000 1.226 59 L HN 0.571 nan 8.230 nan 0.000 0.429 60 Q N 3.460 122.904 119.800 -0.592 0.000 2.241 60 Q HA 0.705 5.045 4.340 -0.000 0.000 0.262 60 Q C -1.485 173.941 176.000 -0.958 0.000 1.014 60 Q CA -0.519 54.979 55.803 -0.509 0.000 0.885 60 Q CB 2.310 30.903 28.738 -0.241 0.000 1.311 60 Q HN 0.462 nan 8.270 nan 0.000 0.461 61 F N -1.033 118.923 119.950 0.009 0.000 2.619 61 F HA 0.399 4.926 4.527 -0.000 0.000 0.308 61 F C 0.807 176.707 175.800 0.167 0.000 1.097 61 F CA -0.901 57.135 58.000 0.059 0.000 0.953 61 F CB 1.515 40.538 39.000 0.038 0.000 1.287 61 F HN 0.350 nan 8.300 nan 0.000 0.446 62 R N 0.163 120.844 120.500 0.301 0.000 2.153 62 R HA 0.073 4.413 4.340 -0.000 0.000 0.218 62 R C -0.549 175.987 176.300 0.394 0.000 1.072 62 R CA 0.797 57.057 56.100 0.268 0.000 0.990 62 R CB 0.108 30.497 30.300 0.147 0.000 0.889 62 R HN 0.646 nan 8.270 nan 0.000 0.452 63 E N 0.829 121.170 120.200 0.236 0.000 2.222 63 E HA 0.182 4.532 4.350 -0.000 0.000 0.267 63 E C -1.205 175.105 176.600 -0.483 0.000 0.884 63 E CA -0.670 55.668 56.400 -0.104 0.000 0.764 63 E CB 2.218 31.873 29.700 -0.076 0.000 1.169 63 E HN -0.119 nan 8.360 nan 0.000 0.413 64 K N 3.710 123.347 120.400 -1.272 0.000 2.453 64 K HA 0.076 4.396 4.320 -0.000 0.000 0.280 64 K C -2.217 174.107 176.600 -0.460 0.000 1.045 64 K CA -1.061 54.634 56.287 -0.987 0.000 1.059 64 K CB 0.150 32.113 32.500 -0.895 0.000 0.901 64 K HN 0.184 nan 8.250 nan 0.000 0.475 65 P HA 0.054 nan 4.420 nan 0.000 0.269 65 P C -0.682 176.468 177.300 -0.250 0.000 1.209 65 P CA -0.220 62.653 63.100 -0.379 0.000 0.776 65 P CB 0.533 31.891 31.700 -0.570 0.000 0.876 66 R N 1.736 122.115 120.500 -0.203 0.000 4.609 66 R HA 0.215 4.555 4.340 -0.000 0.000 0.235 66 R C -0.019 176.213 176.300 -0.113 0.000 1.836 66 R CA -0.092 55.926 56.100 -0.137 0.000 1.564 66 R CB -1.162 29.072 30.300 -0.110 0.000 1.382 66 R HN 0.360 nan 8.270 nan 0.000 0.776 67 V N -4.302 115.541 119.914 -0.119 0.000 3.159 67 V HA 1.006 5.126 4.120 -0.000 0.000 0.308 67 V C -0.110 175.954 176.094 -0.051 0.000 1.190 67 V CA -0.905 61.346 62.300 -0.081 0.000 1.037 67 V CB 2.341 34.105 31.823 -0.097 0.000 1.060 67 V HN 0.290 nan 8.190 nan 0.000 0.437 68 G N 0.076 108.865 108.800 -0.017 0.000 2.721 68 G HA2 0.762 4.722 3.960 -0.000 0.000 0.296 68 G HA3 0.762 4.722 3.960 -0.000 0.000 0.296 68 G C -3.423 171.496 174.900 0.030 0.000 1.383 68 G CA -1.685 43.421 45.100 0.010 0.000 0.788 68 G HN 0.701 nan 8.290 nan 0.000 0.500 69 P HA 0.195 nan 4.420 nan 0.000 0.263 69 P C 1.078 178.403 177.300 0.041 0.000 1.168 69 P CA 2.156 65.286 63.100 0.050 0.000 0.759 69 P CB 0.790 32.517 31.700 0.044 0.000 0.782 70 G N 2.209 111.039 108.800 0.050 0.000 2.320 70 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.242 70 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.242 70 G C 0.312 175.246 174.900 0.057 0.000 1.033 70 G CA -0.175 44.951 45.100 0.043 0.000 0.620 70 G HN 0.618 nan 8.290 nan 0.000 0.517 71 N N 0.970 119.701 118.700 0.052 0.000 2.453 71 N HA 0.411 5.151 4.740 -0.000 0.000 0.253 71 N C -0.536 175.026 175.510 0.087 0.000 1.252 71 N CA 0.785 53.865 53.050 0.050 0.000 0.917 71 N CB 0.452 38.952 38.487 0.021 0.000 1.117 71 N HN 0.179 nan 8.380 nan 0.000 0.442 72 T N 1.381 115.984 114.554 0.082 0.000 2.779 72 T HA 0.376 4.726 4.350 -0.000 0.000 0.280 72 T C -0.285 174.426 174.700 0.020 0.000 0.987 72 T CA -0.541 61.613 62.100 0.090 0.000 0.966 72 T CB 1.193 70.141 68.868 0.132 0.000 0.933 72 T HN 0.071 nan 8.240 nan 0.000 0.442 73 V N 2.337 122.244 119.914 -0.010 0.000 2.628 73 V HA 0.784 4.904 4.120 -0.000 0.000 0.306 73 V C 0.205 176.285 176.094 -0.023 0.000 1.045 73 V CA -1.232 61.056 62.300 -0.020 0.000 0.905 73 V CB 1.825 33.629 31.823 -0.031 0.000 0.997 73 V HN 1.041 nan 8.190 nan 0.000 0.436 74 A N 4.980 127.792 122.820 -0.013 0.000 2.328 74 A HA 0.742 5.062 4.320 -0.000 0.000 0.284 74 A C -0.533 177.060 177.584 0.015 0.000 1.160 74 A CA -0.329 51.707 52.037 -0.002 0.000 0.818 74 A CB 0.127 19.129 19.000 0.002 0.000 1.087 74 A HN 0.797 nan 8.150 nan 0.000 0.504 75 L N 3.603 124.844 121.223 0.030 0.000 2.272 75 L HA 0.387 4.727 4.340 -0.000 0.000 0.289 75 L C -0.599 176.313 176.870 0.071 0.000 1.032 75 L CA -0.211 54.663 54.840 0.058 0.000 0.810 75 L CB 0.977 43.074 42.059 0.064 0.000 1.205 75 L HN 0.594 nan 8.230 nan 0.000 0.422 76 L N 3.230 124.503 121.223 0.085 0.000 2.322 76 L HA 0.542 4.882 4.340 -0.000 0.000 0.279 76 L C -0.674 176.293 176.870 0.162 0.000 1.036 76 L CA -0.583 54.314 54.840 0.094 0.000 0.807 76 L CB 1.420 43.515 42.059 0.061 0.000 1.226 76 L HN 0.526 nan 8.230 nan 0.000 0.433 77 H N 1.102 120.187 119.070 0.026 0.000 3.123 77 H HA 0.409 4.965 4.556 -0.000 0.000 0.346 77 H C 0.288 175.628 175.328 0.021 0.000 1.138 77 H CA -0.129 55.934 56.048 0.025 0.000 1.273 77 H CB 1.823 31.602 29.762 0.027 0.000 1.926 77 H HN 0.666 nan 8.280 nan 0.000 0.524 78 G N 2.317 110.820 108.800 -0.495 0.000 2.225 78 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.267 78 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.267 78 G C 1.282 176.111 174.900 -0.118 0.000 1.024 78 G CA 1.496 46.409 45.100 -0.312 0.000 0.784 78 G HN 1.960 nan 8.290 nan 0.000 0.507 79 G N -0.963 107.791 108.800 -0.077 0.000 2.363 79 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.238 79 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.238 79 G C 0.441 175.337 174.900 -0.007 0.000 1.062 79 G CA 1.315 46.397 45.100 -0.031 0.000 0.629 79 G HN 1.926 nan 8.290 nan 0.000 0.514 80 E N 0.731 120.931 120.200 0.001 0.000 2.250 80 E HA 0.645 4.995 4.350 -0.000 0.000 0.265 80 E C 0.302 176.925 176.600 0.038 0.000 1.033 80 E CA -1.117 55.294 56.400 0.018 0.000 0.888 80 E CB 1.193 30.905 29.700 0.019 0.000 1.151 80 E HN 0.334 nan 8.360 nan 0.000 0.412 81 R N 1.958 122.478 120.500 0.033 0.000 2.296 81 R HA 0.092 4.432 4.340 -0.000 0.000 0.323 81 R C -0.175 176.151 176.300 0.044 0.000 1.067 81 R CA -0.061 56.061 56.100 0.037 0.000 0.946 81 R CB 0.690 31.004 30.300 0.023 0.000 0.991 81 R HN 0.611 nan 8.270 nan 0.000 0.448 82 V N 3.702 123.652 119.914 0.060 0.000 3.125 82 V HA 0.235 4.355 4.120 -0.000 0.000 0.249 82 V C 0.676 176.793 176.094 0.038 0.000 1.113 82 V CA 1.400 63.735 62.300 0.059 0.000 1.106 82 V CB 0.235 32.112 31.823 0.090 0.000 0.768 82 V HN 0.900 nan 8.190 nan 0.000 0.468 83 A N -0.665 122.174 122.820 0.033 0.000 2.515 83 A HA 0.785 5.105 4.320 -0.000 0.000 0.299 83 A C -2.340 175.242 177.584 -0.004 0.000 1.179 83 A CA -0.379 51.668 52.037 0.017 0.000 0.656 83 A CB 1.432 20.452 19.000 0.033 0.000 1.306 83 A HN 0.001 nan 8.150 nan 0.000 0.459 84 L N 0.372 121.571 121.223 -0.040 0.000 2.381 84 L HA 0.673 5.013 4.340 -0.000 0.000 0.274 84 L C -1.011 175.751 176.870 -0.181 0.000 0.988 84 L CA -0.320 54.453 54.840 -0.112 0.000 0.824 84 L CB 1.485 43.451 42.059 -0.155 0.000 1.263 84 L HN 0.719 nan 8.230 nan 0.000 0.410 85 L N 3.748 124.884 121.223 -0.145 0.000 2.317 85 L HA 0.504 4.844 4.340 -0.000 0.000 0.281 85 L C -0.581 176.204 176.870 -0.142 0.000 1.024 85 L CA 0.053 54.843 54.840 -0.084 0.000 0.810 85 L CB 0.946 43.033 42.059 0.047 0.000 1.240 85 L HN 0.461 nan 8.230 nan 0.000 0.427 86 H N 5.133 124.257 119.070 0.090 0.000 2.556 86 H HA 0.270 4.826 4.556 -0.000 0.000 0.240 86 H C -0.478 174.896 175.328 0.077 0.000 1.543 86 H CA -0.541 55.547 56.048 0.067 0.000 1.287 86 H CB 0.389 30.183 29.762 0.054 0.000 1.529 86 H HN 0.382 nan 8.280 nan 0.000 0.553 87 V N 2.048 122.061 119.914 0.164 0.000 2.644 87 V HA -0.126 3.994 4.120 -0.000 0.000 0.303 87 V C 1.352 177.522 176.094 0.127 0.000 1.058 87 V CA 1.095 63.474 62.300 0.133 0.000 1.228 87 V CB 0.145 32.018 31.823 0.084 0.000 0.861 87 V HN 0.818 nan 8.190 nan 0.000 0.484 88 A N 4.271 127.172 122.820 0.135 0.000 2.324 88 A HA 0.429 4.749 4.320 -0.000 0.000 0.220 88 A C 0.627 178.275 177.584 0.106 0.000 1.209 88 A CA 0.263 52.364 52.037 0.107 0.000 0.918 88 A CB 0.325 19.386 19.000 0.101 0.000 0.959 88 A HN 0.828 nan 8.150 nan 0.000 0.507 89 E N -1.573 118.713 120.200 0.144 0.000 2.389 89 E HA 0.523 4.873 4.350 -0.000 0.000 0.281 89 E C -2.016 174.730 176.600 0.242 0.000 1.072 89 E CA -0.339 56.165 56.400 0.172 0.000 0.845 89 E CB 1.497 31.296 29.700 0.164 0.000 1.239 89 E HN 0.360 nan 8.360 nan 0.000 0.434 90 A N 3.035 125.998 122.820 0.239 0.000 2.353 90 A HA 0.763 5.083 4.320 -0.000 0.000 0.299 90 A C -1.620 176.147 177.584 0.305 0.000 1.089 90 A CA -0.444 51.717 52.037 0.206 0.000 0.736 90 A CB 0.336 19.391 19.000 0.092 0.000 1.195 90 A HN 0.571 nan 8.150 nan 0.000 0.447 91 Y N -0.564 119.805 120.300 0.115 0.000 2.744 91 Y HA 0.815 5.365 4.550 -0.000 0.000 0.330 91 Y C -0.713 175.270 175.900 0.139 0.000 1.263 91 Y CA -1.017 57.150 58.100 0.111 0.000 1.065 91 Y CB 1.000 39.509 38.460 0.081 0.000 1.306 91 Y HN 0.566 nan 8.280 nan 0.000 0.459 92 E N 1.181 121.494 120.200 0.190 0.000 2.256 92 E HA 0.634 4.984 4.350 -0.000 0.000 0.267 92 E C -1.842 174.821 176.600 0.105 0.000 0.892 92 E CA -0.937 55.474 56.400 0.017 0.000 0.775 92 E CB 2.231 31.934 29.700 0.004 0.000 1.207 92 E HN 0.722 nan 8.360 nan 0.000 0.420 93 L N 1.884 123.104 121.223 -0.005 0.000 2.333 93 L HA 0.328 4.668 4.340 -0.000 0.000 0.269 93 L C -0.432 176.441 176.870 0.004 0.000 1.010 93 L CA -0.890 53.996 54.840 0.076 0.000 0.818 93 L CB 1.707 43.830 42.059 0.107 0.000 1.306 93 L HN 0.491 nan 8.230 nan 0.000 0.430 94 D N 1.926 122.350 120.400 0.040 0.000 2.494 94 D HA 0.198 4.838 4.640 -0.000 0.000 0.217 94 D C 1.013 177.333 176.300 0.034 0.000 1.153 94 D CA -0.094 53.912 54.000 0.010 0.000 0.954 94 D CB 0.645 41.463 40.800 0.031 0.000 1.034 94 D HN 0.391 nan 8.370 nan 0.000 0.518 95 L N 2.145 123.370 121.223 0.002 0.000 2.081 95 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 95 L C 2.113 179.097 176.870 0.190 0.000 1.080 95 L CA 1.231 56.127 54.840 0.094 0.000 0.754 95 L CB -0.231 41.866 42.059 0.062 0.000 0.893 95 L HN 0.419 nan 8.230 nan 0.000 0.433 96 E N -0.031 120.198 120.200 0.049 0.000 2.077 96 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 96 E C 2.299 178.984 176.600 0.141 0.000 0.989 96 E CA 1.188 57.658 56.400 0.117 0.000 0.800 96 E CB -0.143 29.550 29.700 -0.010 0.000 0.746 96 E HN 0.530 nan 8.360 nan 0.000 0.452 97 A N 1.204 124.090 122.820 0.109 0.000 1.929 97 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 97 A C 2.130 179.802 177.584 0.148 0.000 1.176 97 A CA 0.617 52.734 52.037 0.133 0.000 0.628 97 A CB -0.452 18.626 19.000 0.130 0.000 0.816 97 A HN 0.214 nan 8.150 nan 0.000 0.444 98 L N -0.542 120.760 121.223 0.132 0.000 2.017 98 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 98 L C 2.863 179.782 176.870 0.082 0.000 1.073 98 L CA 1.727 56.613 54.840 0.078 0.000 0.745 98 L CB -0.658 41.462 42.059 0.101 0.000 0.894 98 L HN 0.438 nan 8.230 nan 0.000 0.432 99 A N -0.153 122.779 122.820 0.187 0.000 1.933 99 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 99 A C 2.246 179.960 177.584 0.216 0.000 1.175 99 A CA 1.397 53.596 52.037 0.270 0.000 0.628 99 A CB -0.467 18.633 19.000 0.167 0.000 0.814 99 A HN 0.429 nan 8.150 nan 0.000 0.444 100 R N -0.721 119.868 120.500 0.149 0.000 2.092 100 R HA -0.033 4.307 4.340 -0.000 0.000 0.231 100 R C 2.417 178.776 176.300 0.097 0.000 1.119 100 R CA 1.142 57.323 56.100 0.136 0.000 0.970 100 R CB -0.354 30.024 30.300 0.130 0.000 0.864 100 R HN 0.514 nan 8.270 nan 0.000 0.440 101 A N 0.350 123.181 122.820 0.017 0.000 1.930 101 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 101 A C 2.215 179.707 177.584 -0.154 0.000 1.176 101 A CA 0.935 52.910 52.037 -0.103 0.000 0.632 101 A CB -0.057 18.691 19.000 -0.419 0.000 0.819 101 A HN 0.093 nan 8.150 nan 0.000 0.445 102 V N -1.939 117.859 119.914 -0.194 0.000 2.500 102 V HA -0.042 4.078 4.120 -0.000 0.000 0.243 102 V C 1.945 177.763 176.094 -0.460 0.000 1.039 102 V CA 1.505 63.557 62.300 -0.414 0.000 1.053 102 V CB -0.720 30.724 31.823 -0.632 0.000 0.695 102 V HN 0.564 nan 8.190 nan 0.000 0.463 103 F N 0.124 120.040 119.950 -0.056 0.000 2.717 103 F HA 0.491 5.018 4.527 -0.000 0.000 0.295 103 F C 1.919 177.890 175.800 0.285 0.000 1.117 103 F CA 0.783 58.801 58.000 0.030 0.000 1.361 103 F CB 0.183 38.970 39.000 -0.354 0.000 1.112 103 F HN 0.244 nan 8.300 nan 0.000 0.594 104 G N 0.634 109.649 108.800 0.359 0.000 2.157 104 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.248 104 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.248 104 G C 0.275 175.418 174.900 0.405 0.000 0.979 104 G CA 0.378 45.712 45.100 0.390 0.000 0.650 104 G HN 0.522 nan 8.290 nan 0.000 0.529 105 T N -0.797 113.908 114.554 0.252 0.000 2.886 105 T HA 0.498 4.848 4.350 -0.000 0.000 0.330 105 T C -0.481 174.224 174.700 0.008 0.000 1.488 105 T CA 0.706 62.877 62.100 0.118 0.000 1.054 105 T CB 1.356 70.185 68.868 -0.065 0.000 1.348 105 T HN 0.347 nan 8.240 nan 0.000 0.489 106 D N 1.045 121.462 120.400 0.030 0.000 2.431 106 D HA 0.244 4.884 4.640 -0.000 0.000 0.213 106 D C 0.618 176.946 176.300 0.047 0.000 1.130 106 D CA -0.224 53.819 54.000 0.071 0.000 0.834 106 D CB 0.325 41.223 40.800 0.164 0.000 0.985 106 D HN 0.336 nan 8.370 nan 0.000 0.504 107 S N 0.467 116.136 115.700 -0.052 0.000 2.531 107 S HA 0.001 4.471 4.470 -0.000 0.000 0.279 107 S C 0.984 175.501 174.600 -0.138 0.000 1.305 107 S CA -0.419 57.746 58.200 -0.058 0.000 1.058 107 S CB 0.985 64.132 63.200 -0.088 0.000 0.899 107 S HN 0.271 nan 8.310 nan 0.000 0.493 108 E N 2.767 122.931 120.200 -0.060 0.000 2.516 108 E HA -0.084 4.266 4.350 -0.000 0.000 0.199 108 E C 1.519 178.034 176.600 -0.142 0.000 1.069 108 E CA 1.204 57.532 56.400 -0.120 0.000 0.876 108 E CB -0.133 29.590 29.700 0.038 0.000 0.843 108 E HN 0.908 nan 8.360 nan 0.000 0.530 109 T N -2.050 112.424 114.554 -0.133 0.000 3.055 109 T HA -0.134 4.216 4.350 -0.000 0.000 0.265 109 T C 0.954 175.535 174.700 -0.197 0.000 1.111 109 T CA 0.187 62.200 62.100 -0.144 0.000 1.118 109 T CB -0.174 68.617 68.868 -0.129 0.000 0.909 109 T HN 0.133 nan 8.240 nan 0.000 0.501 110 H N 3.210 122.062 119.070 -0.363 0.000 2.819 110 H HA 0.236 4.792 4.556 -0.000 0.000 0.303 110 H C -1.966 173.111 175.328 -0.417 0.000 1.058 110 H CA -2.424 53.360 56.048 -0.439 0.000 1.471 110 H CB 1.676 31.091 29.762 -0.579 0.000 1.480 110 H HN 0.005 nan 8.280 nan 0.000 0.517 111 P HA -0.127 nan 4.420 nan 0.000 0.215 111 P C 1.475 178.755 177.300 -0.034 0.000 1.157 111 P CA 1.921 64.932 63.100 -0.149 0.000 0.874 111 P CB -0.017 31.484 31.700 -0.330 0.000 0.790 112 G N -0.416 108.484 108.800 0.167 0.000 2.418 112 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 112 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 112 G C 1.652 176.073 174.900 -0.797 0.000 1.158 112 G CA 0.703 45.731 45.100 -0.121 0.000 0.771 112 G HN 0.171 nan 8.290 nan 0.000 0.545 113 V N 1.444 120.590 119.914 -1.279 0.000 2.343 113 V HA -0.121 3.999 4.120 -0.000 0.000 0.247 113 V C 3.302 178.845 176.094 -0.918 0.000 1.051 113 V CA 1.995 63.528 62.300 -1.278 0.000 1.036 113 V CB -0.723 30.416 31.823 -1.139 0.000 0.654 113 V HN 0.478 nan 8.190 nan 0.000 0.451 114 A N 0.274 122.766 122.820 -0.545 0.000 1.898 114 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 114 A C 2.344 179.823 177.584 -0.176 0.000 1.181 114 A CA 2.033 53.884 52.037 -0.309 0.000 0.620 114 A CB -0.518 18.377 19.000 -0.176 0.000 0.819 114 A HN 0.521 nan 8.150 nan 0.000 0.442 115 R N -0.566 119.845 120.500 -0.150 0.000 2.081 115 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 115 R C 1.993 178.271 176.300 -0.037 0.000 1.131 115 R CA 1.696 57.764 56.100 -0.052 0.000 0.960 115 R CB -0.549 29.751 30.300 -0.000 0.000 0.856 115 R HN 0.422 nan 8.270 nan 0.000 0.436 116 L N -0.014 121.160 121.223 -0.082 0.000 1.989 116 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 116 L C 1.866 178.800 176.870 0.107 0.000 1.071 116 L CA 1.804 56.647 54.840 0.005 0.000 0.749 116 L CB -0.695 41.369 42.059 0.009 0.000 0.890 116 L HN 0.332 nan 8.230 nan 0.000 0.431 117 Y N -0.491 119.773 120.300 -0.060 0.000 2.165 117 Y HA -0.213 4.337 4.550 -0.000 0.000 0.286 117 Y C 2.431 178.302 175.900 -0.049 0.000 1.155 117 Y CA 0.293 58.358 58.100 -0.059 0.000 1.164 117 Y CB -0.735 37.684 38.460 -0.068 0.000 0.978 117 Y HN 0.413 nan 8.280 nan 0.000 0.513 118 G N 0.279 109.150 108.800 0.119 0.000 2.479 118 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 118 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 118 G C 1.483 176.401 174.900 0.030 0.000 1.115 118 G CA 0.616 45.750 45.100 0.057 0.000 0.757 118 G HN 0.353 nan 8.290 nan 0.000 0.560 119 K N -0.174 120.235 120.400 0.015 0.000 2.365 119 K HA 0.308 4.628 4.320 -0.000 0.000 0.197 119 K C 1.082 177.662 176.600 -0.033 0.000 1.042 119 K CA 0.392 56.659 56.287 -0.032 0.000 0.987 119 K CB 0.168 32.627 32.500 -0.069 0.000 0.779 119 K HN 0.418 nan 8.250 nan 0.000 0.484 120 G N 1.376 110.173 108.800 -0.005 0.000 2.629 120 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.686 120 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.686 120 G C -2.660 172.189 174.900 -0.084 0.000 1.232 120 G CA -0.723 44.370 45.100 -0.011 0.000 0.803 120 G HN -0.121 nan 8.290 nan 0.000 0.638 121 P HA 0.126 nan 4.420 nan 0.000 0.251 121 P C 0.001 177.061 177.300 -0.400 0.000 1.223 121 P CA 0.485 63.385 63.100 -0.333 0.000 0.796 121 P CB 0.154 31.590 31.700 -0.439 0.000 1.068 122 Y N 1.146 121.431 120.300 -0.025 0.000 2.336 122 Y HA 0.517 5.067 4.550 -0.000 0.000 0.335 122 Y C 0.966 176.829 175.900 -0.062 0.000 1.046 122 Y CA -0.843 57.233 58.100 -0.040 0.000 1.198 122 Y CB 0.914 39.397 38.460 0.039 0.000 1.182 122 Y HN -0.037 nan 8.280 nan 0.000 0.502 123 A N 3.588 126.288 122.820 -0.200 0.000 2.413 123 A HA 0.841 5.161 4.320 -0.000 0.000 0.307 123 A C -1.804 175.648 177.584 -0.220 0.000 1.087 123 A CA -0.713 51.125 52.037 -0.332 0.000 0.750 123 A CB 1.313 19.843 19.000 -0.784 0.000 1.296 123 A HN 0.558 nan 8.150 nan 0.000 0.423 124 L N 0.960 122.218 121.223 0.058 0.000 2.362 124 L HA 0.790 5.130 4.340 -0.000 0.000 0.275 124 L C 0.395 177.413 176.870 0.245 0.000 0.998 124 L CA -0.270 54.669 54.840 0.165 0.000 0.820 124 L CB 1.375 43.549 42.059 0.192 0.000 1.270 124 L HN 0.972 nan 8.230 nan 0.000 0.415 125 A N 1.636 124.643 122.820 0.311 0.000 2.322 125 A HA 1.022 5.342 4.320 -0.000 0.000 0.327 125 A C -0.070 177.672 177.584 0.264 0.000 1.134 125 A CA 0.055 52.288 52.037 0.328 0.000 0.831 125 A CB 1.554 20.737 19.000 0.305 0.000 1.288 125 A HN 1.166 nan 8.150 nan 0.000 0.472 126 G N -0.016 108.938 108.800 0.256 0.000 2.317 126 G HA2 0.268 4.228 3.960 -0.000 0.000 0.445 126 G HA3 0.268 4.228 3.960 -0.000 0.000 0.445 126 G C -0.952 174.068 174.900 0.201 0.000 1.486 126 G CA -1.078 44.147 45.100 0.208 0.000 0.991 126 G HN 0.803 nan 8.290 nan 0.000 0.660 127 R N -0.966 119.630 120.500 0.161 0.000 2.679 127 R HA 0.598 4.938 4.340 -0.000 0.000 0.269 127 R C -0.120 176.263 176.300 0.138 0.000 1.076 127 R CA -0.346 55.827 56.100 0.122 0.000 1.160 127 R CB 1.224 31.599 30.300 0.126 0.000 1.054 127 R HN 0.403 nan 8.270 nan 0.000 0.507 128 V N 1.216 121.174 119.914 0.074 0.000 2.962 128 V HA 0.300 4.420 4.120 -0.000 0.000 0.313 128 V C -0.623 175.480 176.094 0.016 0.000 1.099 128 V CA -0.843 61.485 62.300 0.048 0.000 0.971 128 V CB 2.310 34.206 31.823 0.122 0.000 1.028 128 V HN 0.727 nan 8.190 nan 0.000 0.430 129 E N 1.348 121.537 120.200 -0.019 0.000 2.199 129 E HA 0.541 4.891 4.350 -0.000 0.000 0.265 129 E C -1.384 175.212 176.600 -0.007 0.000 0.882 129 E CA -0.660 55.737 56.400 -0.004 0.000 0.759 129 E CB 2.585 32.291 29.700 0.010 0.000 1.148 129 E HN 0.438 nan 8.360 nan 0.000 0.412 130 V N 5.050 124.962 119.914 -0.004 0.000 2.488 130 V HA 0.073 4.193 4.120 -0.000 0.000 0.277 130 V C 0.899 176.993 176.094 0.000 0.000 1.046 130 V CA 0.327 62.626 62.300 -0.002 0.000 0.986 130 V CB 0.789 32.606 31.823 -0.010 0.000 0.989 130 V HN 0.757 nan 8.190 nan 0.000 0.475 131 L N 3.392 124.618 121.223 0.006 0.000 2.356 131 L HA 0.297 4.637 4.340 -0.000 0.000 0.193 131 L C 0.849 177.725 176.870 0.010 0.000 1.087 131 L CA 0.401 55.245 54.840 0.008 0.000 0.817 131 L CB 0.060 42.125 42.059 0.010 0.000 1.035 131 L HN 0.423 nan 8.230 nan 0.000 0.482 132 K N 1.639 122.049 120.400 0.017 0.000 2.299 132 K HA 0.354 4.674 4.320 -0.000 0.000 0.268 132 K C -2.412 174.200 176.600 0.020 0.000 1.075 132 K CA -1.914 54.386 56.287 0.021 0.000 0.936 132 K CB 1.005 33.524 32.500 0.032 0.000 1.228 132 K HN -0.081 nan 8.250 nan 0.000 0.454 133 P HA 0.078 nan 4.420 nan 0.000 0.271 133 P C -0.301 177.007 177.300 0.013 0.000 1.216 133 P CA -0.332 62.770 63.100 0.003 0.000 0.776 133 P CB 0.475 32.171 31.700 -0.007 0.000 0.881 134 R N 2.967 123.475 120.500 0.013 0.000 2.490 134 R HA 0.433 4.773 4.340 -0.000 0.000 0.280 134 R C -2.357 173.954 176.300 0.017 0.000 1.077 134 R CA -1.792 54.324 56.100 0.026 0.000 1.065 134 R CB -1.007 29.309 30.300 0.028 0.000 1.003 134 R HN 0.287 nan 8.270 nan 0.000 0.470 135 P HA 0.043 nan 4.420 nan 0.000 0.267 135 P C -0.798 176.511 177.300 0.014 0.000 1.209 135 P CA 0.156 63.267 63.100 0.017 0.000 0.763 135 P CB 0.558 32.272 31.700 0.024 0.000 0.816 136 R N 1.241 121.744 120.500 0.004 0.000 2.668 136 R HA 0.553 4.893 4.340 -0.000 0.000 0.279 136 R C 0.629 176.932 176.300 0.005 0.000 0.976 136 R CA -0.688 55.412 56.100 0.000 0.000 0.978 136 R CB 1.404 31.695 30.300 -0.016 0.000 1.133 136 R HN 0.434 nan 8.270 nan 0.000 0.484 137 T N -1.506 113.054 114.554 0.010 0.000 2.862 137 T HA 0.250 4.600 4.350 -0.000 0.000 0.276 137 T C -1.808 172.901 174.700 0.015 0.000 0.974 137 T CA -1.727 60.386 62.100 0.022 0.000 0.966 137 T CB 1.251 70.141 68.868 0.037 0.000 1.072 137 T HN 0.211 nan 8.240 nan 0.000 0.538 138 P HA -0.025 nan 4.420 nan 0.000 0.218 138 P C 1.376 178.698 177.300 0.038 0.000 1.148 138 P CA 0.468 63.587 63.100 0.031 0.000 0.822 138 P CB -0.054 31.683 31.700 0.061 0.000 0.784 139 L N -0.533 120.727 121.223 0.062 0.000 2.093 139 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 139 L C 0.989 177.868 176.870 0.015 0.000 1.085 139 L CA 1.514 56.402 54.840 0.079 0.000 0.755 139 L CB -1.481 40.585 42.059 0.012 0.000 0.904 139 L HN 0.021 nan 8.230 nan 0.000 0.435 140 E N 0.599 120.787 120.200 -0.020 0.000 2.222 140 E HA 0.032 4.382 4.350 -0.000 0.000 0.312 140 E C -0.069 176.490 176.600 -0.068 0.000 1.263 140 E CA -0.016 56.365 56.400 -0.032 0.000 1.356 140 E CB -0.156 29.532 29.700 -0.020 0.000 1.180 140 E HN 0.270 nan 8.360 nan 0.000 0.494 141 K N 1.138 121.448 120.400 -0.150 0.000 2.185 141 K HA 0.140 4.460 4.320 -0.000 0.000 0.271 141 K C 0.655 177.217 176.600 -0.062 0.000 1.013 141 K CA -0.344 55.800 56.287 -0.238 0.000 0.943 141 K CB 0.886 33.003 32.500 -0.638 0.000 0.998 141 K HN 0.262 nan 8.250 nan 0.000 0.468 142 T N -0.875 113.602 114.554 -0.128 0.000 2.828 142 T HA 0.135 4.485 4.350 -0.000 0.000 0.290 142 T C -1.933 172.572 174.700 -0.325 0.000 1.019 142 T CA -1.711 60.297 62.100 -0.153 0.000 1.031 142 T CB 0.991 69.751 68.868 -0.180 0.000 1.001 142 T HN 0.215 nan 8.240 nan 0.000 0.531 143 P HA -0.088 nan 4.420 nan 0.000 0.216 143 P C 1.447 178.461 177.300 -0.476 0.000 1.150 143 P CA 1.056 63.567 63.100 -0.982 0.000 0.837 143 P CB 0.097 31.208 31.700 -0.981 0.000 0.786 144 E N -0.209 119.788 120.200 -0.339 0.000 2.106 144 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 144 E C 1.774 178.242 176.600 -0.219 0.000 0.984 144 E CA 0.911 57.170 56.400 -0.236 0.000 0.806 144 E CB -0.136 29.454 29.700 -0.185 0.000 0.750 144 E HN 0.299 nan 8.360 nan 0.000 0.458 145 E N -0.161 119.895 120.200 -0.241 0.000 2.072 145 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 145 E C 2.173 178.583 176.600 -0.316 0.000 0.985 145 E CA 1.206 57.460 56.400 -0.243 0.000 0.801 145 E CB 0.158 29.701 29.700 -0.263 0.000 0.750 145 E HN 0.143 nan 8.360 nan 0.000 0.452 146 V N 1.270 120.941 119.914 -0.405 0.000 2.307 146 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 146 V C 2.213 177.937 176.094 -0.618 0.000 1.045 146 V CA 1.701 63.660 62.300 -0.567 0.000 1.024 146 V CB -0.450 31.142 31.823 -0.385 0.000 0.651 146 V HN 0.189 nan 8.190 nan 0.000 0.449 147 R N 0.228 120.516 120.500 -0.352 0.000 2.120 147 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 147 R C 2.365 178.618 176.300 -0.078 0.000 1.123 147 R CA 1.405 57.418 56.100 -0.146 0.000 0.975 147 R CB -0.520 29.740 30.300 -0.067 0.000 0.866 147 R HN 0.544 nan 8.270 nan 0.000 0.446 148 A N 0.641 123.391 122.820 -0.116 0.000 1.929 148 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 148 A C 1.903 179.454 177.584 -0.055 0.000 1.176 148 A CA 0.755 52.749 52.037 -0.071 0.000 0.628 148 A CB -0.500 18.451 19.000 -0.081 0.000 0.816 148 A HN 0.347 nan 8.150 nan 0.000 0.444 149 F N -0.089 119.713 119.950 -0.247 0.000 2.134 149 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 149 F C 1.957 177.667 175.800 -0.150 0.000 1.097 149 F CA 1.614 59.481 58.000 -0.221 0.000 1.264 149 F CB -0.349 38.485 39.000 -0.276 0.000 1.001 149 F HN 0.272 nan 8.300 nan 0.000 0.479 150 F N 0.181 120.106 119.950 -0.042 0.000 2.134 150 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 150 F C 2.608 178.286 175.800 -0.203 0.000 1.097 150 F CA 0.880 58.784 58.000 -0.160 0.000 1.264 150 F CB -0.481 38.584 39.000 0.109 0.000 1.001 150 F HN -0.169 nan 8.300 nan 0.000 0.479 151 R N 0.265 120.814 120.500 0.081 0.000 2.073 151 R HA -0.222 4.118 4.340 -0.000 0.000 0.234 151 R C 2.248 178.502 176.300 -0.077 0.000 1.134 151 R CA 1.579 57.689 56.100 0.016 0.000 0.952 151 R CB -0.728 29.579 30.300 0.010 0.000 0.850 151 R HN 0.373 nan 8.270 nan 0.000 0.433 152 Q N 1.117 120.824 119.800 -0.154 0.000 2.112 152 Q HA -0.190 4.150 4.340 -0.000 0.000 0.206 152 Q C 1.575 177.425 176.000 -0.251 0.000 0.987 152 Q CA 1.647 57.331 55.803 -0.197 0.000 0.858 152 Q CB 0.056 28.650 28.738 -0.241 0.000 0.905 152 Q HN 0.291 nan 8.270 nan 0.000 0.420 153 R N -1.084 119.158 120.500 -0.431 0.000 2.310 153 R HA 0.076 4.416 4.340 -0.000 0.000 0.202 153 R C 0.880 177.090 176.300 -0.150 0.000 0.933 153 R CA 0.477 56.318 56.100 -0.433 0.000 1.054 153 R CB 0.207 29.935 30.300 -0.954 0.000 0.985 153 R HN 0.494 nan 8.270 nan 0.000 0.489 154 G N 0.807 109.567 108.800 -0.066 0.000 2.221 154 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.265 154 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.265 154 G C -0.651 174.406 174.900 0.262 0.000 1.041 154 G CA -0.177 44.975 45.100 0.086 0.000 0.807 154 G HN 0.218 nan 8.290 nan 0.000 0.502 155 W N 0.121 121.410 121.300 -0.018 0.000 2.335 155 W HA 0.657 5.317 4.660 -0.000 0.000 0.306 155 W C 1.259 177.743 176.519 -0.058 0.000 1.216 155 W CA -1.111 56.197 57.345 -0.062 0.000 1.237 155 W CB 0.340 29.724 29.460 -0.126 0.000 1.243 155 W HN 0.147 nan 8.180 nan 0.000 0.493 156 R N 1.641 122.224 120.500 0.139 0.000 2.087 156 R HA 0.069 4.409 4.340 -0.000 0.000 0.213 156 R C 0.485 176.811 176.300 0.044 0.000 1.137 156 R CA 0.213 56.362 56.100 0.081 0.000 1.022 156 R CB 0.166 30.498 30.300 0.053 0.000 0.920 156 R HN 0.152 nan 8.270 nan 0.000 0.451 157 K N 1.824 122.214 120.400 -0.017 0.000 2.253 157 K HA 0.275 4.595 4.320 -0.000 0.000 0.277 157 K C -1.398 175.113 176.600 -0.148 0.000 1.053 157 K CA -0.134 56.118 56.287 -0.059 0.000 0.892 157 K CB 1.336 33.758 32.500 -0.129 0.000 1.102 157 K HN -0.154 nan 8.250 nan 0.000 0.469 158 V N 5.127 124.986 119.914 -0.092 0.000 2.525 158 V HA 0.226 4.346 4.120 -0.000 0.000 0.299 158 V C -0.795 175.289 176.094 -0.016 0.000 1.034 158 V CA -1.033 61.173 62.300 -0.156 0.000 0.863 158 V CB 1.586 33.202 31.823 -0.345 0.000 0.999 158 V HN 0.573 nan 8.190 nan 0.000 0.423 159 V N 5.455 125.334 119.914 -0.058 0.000 2.407 159 V HA 0.875 4.995 4.120 -0.000 0.000 0.278 159 V C 0.492 176.664 176.094 0.131 0.000 1.037 159 V CA -0.048 62.286 62.300 0.056 0.000 0.900 159 V CB 1.352 33.151 31.823 -0.040 0.000 0.983 159 V HN 1.080 nan 8.190 nan 0.000 0.459 160 A N 6.482 129.452 122.820 0.250 0.000 2.303 160 A HA 0.800 5.120 4.320 -0.000 0.000 0.317 160 A C -0.999 176.767 177.584 0.305 0.000 1.149 160 A CA -0.492 51.736 52.037 0.319 0.000 0.822 160 A CB 0.872 20.129 19.000 0.428 0.000 1.131 160 A HN 1.142 nan 8.150 nan 0.000 0.493 161 F N 1.724 121.733 119.950 0.098 0.000 2.499 161 F HA 0.539 5.066 4.527 -0.000 0.000 0.333 161 F C -0.134 175.692 175.800 0.042 0.000 1.138 161 F CA -0.635 57.364 58.000 -0.001 0.000 0.945 161 F CB 1.834 40.824 39.000 -0.016 0.000 1.181 161 F HN 0.711 nan 8.300 nan 0.000 0.435 162 Q N 4.251 123.714 119.800 -0.561 0.000 2.260 162 Q HA 0.689 5.029 4.340 -0.000 0.000 0.242 162 Q C -1.114 174.300 176.000 -0.976 0.000 0.932 162 Q CA -0.045 55.453 55.803 -0.507 0.000 0.891 162 Q CB 1.851 30.507 28.738 -0.137 0.000 1.222 162 Q HN 0.793 nan 8.270 nan 0.000 0.453 163 T N 1.346 115.527 114.554 -0.622 0.000 2.907 163 T HA 0.412 4.762 4.350 -0.000 0.000 0.344 163 T C -1.062 173.489 174.700 -0.249 0.000 1.675 163 T CA -0.410 61.398 62.100 -0.486 0.000 1.076 163 T CB 0.626 69.232 68.868 -0.436 0.000 1.483 163 T HN 0.856 nan 8.240 nan 0.000 0.487 164 R N 2.115 122.534 120.500 -0.135 0.000 2.549 164 R HA 0.401 4.741 4.340 -0.000 0.000 0.344 164 R C -0.098 176.253 176.300 0.086 0.000 0.979 164 R CA -0.552 55.535 56.100 -0.021 0.000 1.140 164 R CB 0.285 30.584 30.300 -0.001 0.000 1.377 164 R HN 0.343 nan 8.270 nan 0.000 0.541 165 N N 0.465 119.214 118.700 0.082 0.000 2.761 165 N HA 0.510 5.250 4.740 -0.000 0.000 0.283 165 N C -1.332 174.304 175.510 0.211 0.000 1.377 165 N CA -0.441 52.730 53.050 0.201 0.000 0.791 165 N CB 2.182 40.818 38.487 0.248 0.000 1.540 165 N HN 0.233 nan 8.380 nan 0.000 0.539 166 A N 0.956 123.880 122.820 0.173 0.000 2.351 166 A HA 0.473 4.793 4.320 -0.000 0.000 0.257 166 A C -2.286 175.234 177.584 -0.107 0.000 1.087 166 A CA -0.860 51.123 52.037 -0.090 0.000 0.798 166 A CB -0.200 18.512 19.000 -0.479 0.000 1.033 166 A HN 0.432 nan 8.150 nan 0.000 0.488 167 P HA 0.276 nan 4.420 nan 0.000 0.285 167 P C -0.946 176.341 177.300 -0.023 0.000 1.259 167 P CA 0.174 63.153 63.100 -0.202 0.000 0.794 167 P CB 0.787 32.042 31.700 -0.742 0.000 0.940 168 H N 1.746 120.927 119.070 0.186 0.000 2.771 168 H HA 0.464 5.020 4.556 -0.000 0.000 0.344 168 H C 0.769 176.061 175.328 -0.059 0.000 1.260 168 H CA -0.939 55.089 56.048 -0.033 0.000 1.276 168 H CB 0.881 30.590 29.762 -0.088 0.000 1.881 168 H HN 0.095 nan 8.280 nan 0.000 0.615 169 R N 0.022 120.609 120.500 0.144 0.000 2.152 169 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 169 R C 2.018 178.399 176.300 0.136 0.000 1.117 169 R CA 1.299 57.445 56.100 0.076 0.000 0.981 169 R CB -1.103 29.204 30.300 0.012 0.000 0.870 169 R HN 0.736 nan 8.270 nan 0.000 0.451 170 A N 0.046 122.978 122.820 0.187 0.000 1.872 170 A HA -0.140 4.180 4.320 -0.000 0.000 0.214 170 A C 1.834 179.593 177.584 0.293 0.000 1.187 170 A CA 1.235 53.355 52.037 0.137 0.000 0.614 170 A CB -0.688 18.286 19.000 -0.044 0.000 0.826 170 A HN 0.439 nan 8.150 nan 0.000 0.442 171 H N -0.902 118.411 119.070 0.405 0.000 2.319 171 H HA -0.161 4.395 4.556 -0.000 0.000 0.299 171 H C 2.136 177.457 175.328 -0.012 0.000 1.092 171 H CA 1.506 57.670 56.048 0.192 0.000 1.302 171 H CB 0.029 29.854 29.762 0.105 0.000 1.373 171 H HN 0.681 nan 8.280 nan 0.000 0.497 172 E N 0.331 120.616 120.200 0.143 0.000 2.153 172 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 172 E C 1.793 178.400 176.600 0.011 0.000 0.988 172 E CA 0.854 57.262 56.400 0.014 0.000 0.811 172 E CB -0.094 29.607 29.700 0.003 0.000 0.746 172 E HN 0.572 nan 8.360 nan 0.000 0.466 173 Y N 0.795 121.072 120.300 -0.039 0.000 2.200 173 Y HA -0.194 4.356 4.550 -0.000 0.000 0.290 173 Y C 1.914 177.771 175.900 -0.071 0.000 1.137 173 Y CA 1.361 59.429 58.100 -0.053 0.000 1.163 173 Y CB -0.037 38.395 38.460 -0.046 0.000 0.988 173 Y HN 0.044 nan 8.280 nan 0.000 0.518 174 L N -0.008 121.275 121.223 0.100 0.000 2.046 174 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 174 L C 2.422 179.161 176.870 -0.218 0.000 1.077 174 L CA 1.845 56.682 54.840 -0.004 0.000 0.747 174 L CB -1.032 41.117 42.059 0.150 0.000 0.896 174 L HN 0.384 nan 8.230 nan 0.000 0.432 175 I N -0.407 119.941 120.570 -0.369 0.000 2.226 175 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 175 I C 2.764 178.736 176.117 -0.242 0.000 1.100 175 I CA 1.223 62.300 61.300 -0.372 0.000 1.374 175 I CB -0.263 37.507 38.000 -0.383 0.000 1.057 175 I HN 0.239 nan 8.210 nan 0.000 0.413 176 R N 0.304 120.661 120.500 -0.237 0.000 2.092 176 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 176 R C 2.365 178.494 176.300 -0.284 0.000 1.119 176 R CA 0.976 56.936 56.100 -0.234 0.000 0.970 176 R CB -0.232 29.933 30.300 -0.225 0.000 0.864 176 R HN 0.373 nan 8.270 nan 0.000 0.440 177 L N 0.008 121.011 121.223 -0.367 0.000 2.046 177 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 177 L C 2.139 178.875 176.870 -0.223 0.000 1.077 177 L CA 1.712 56.353 54.840 -0.331 0.000 0.747 177 L CB -0.635 41.223 42.059 -0.334 0.000 0.896 177 L HN 0.327 nan 8.230 nan 0.000 0.432 178 G N -0.068 108.614 108.800 -0.197 0.000 2.418 178 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 178 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 178 G C 1.565 176.345 174.900 -0.201 0.000 1.158 178 G CA 0.686 45.683 45.100 -0.172 0.000 0.771 178 G HN 0.353 nan 8.290 nan 0.000 0.545 179 L N 0.195 121.298 121.223 -0.199 0.000 2.127 179 L HA -0.050 4.290 4.340 -0.000 0.000 0.211 179 L C 2.810 179.560 176.870 -0.199 0.000 1.089 179 L CA 0.912 55.631 54.840 -0.203 0.000 0.757 179 L CB -0.168 41.789 42.059 -0.169 0.000 0.899 179 L HN 0.156 nan 8.230 nan 0.000 0.434 180 E N -0.126 119.962 120.200 -0.187 0.000 2.274 180 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 180 E C 1.973 178.471 176.600 -0.169 0.000 0.996 180 E CA 0.892 57.192 56.400 -0.166 0.000 0.840 180 E CB 0.212 29.816 29.700 -0.159 0.000 0.772 180 E HN 0.530 nan 8.360 nan 0.000 0.491 181 L N -0.867 120.238 121.223 -0.196 0.000 2.664 181 L HA 0.318 4.658 4.340 -0.000 0.000 0.233 181 L C 0.805 177.511 176.870 -0.272 0.000 1.113 181 L CA -0.169 54.544 54.840 -0.212 0.000 0.896 181 L CB 0.519 42.450 42.059 -0.214 0.000 1.163 181 L HN -0.145 nan 8.230 nan 0.000 0.497 182 A N -0.884 121.764 122.820 -0.287 0.000 2.485 182 A HA 0.436 4.756 4.320 -0.000 0.000 0.292 182 A C -0.158 177.203 177.584 -0.371 0.000 1.147 182 A CA -0.501 51.337 52.037 -0.332 0.000 0.750 182 A CB 1.001 19.786 19.000 -0.358 0.000 1.331 182 A HN -0.016 nan 8.150 nan 0.000 0.419 183 D N -0.003 120.143 120.400 -0.422 0.000 2.178 183 D HA 0.194 4.834 4.640 -0.000 0.000 0.202 183 D C 0.857 176.515 176.300 -1.070 0.000 0.974 183 D CA 2.026 55.684 54.000 -0.570 0.000 0.841 183 D CB 0.208 40.739 40.800 -0.449 0.000 0.953 183 D HN 0.786 nan 8.370 nan 0.000 0.478 184 G N -0.835 107.287 108.800 -1.129 0.000 2.646 184 G HA2 0.474 4.434 3.960 -0.000 0.000 0.291 184 G HA3 0.474 4.434 3.960 -0.000 0.000 0.291 184 G C -1.658 172.879 174.900 -0.605 0.000 1.445 184 G CA -0.487 43.742 45.100 -1.452 0.000 0.814 184 G HN -0.055 nan 8.290 nan 0.000 0.495 185 V N 0.636 120.366 119.914 -0.306 0.000 2.604 185 V HA 0.611 4.731 4.120 -0.000 0.000 0.305 185 V C -0.706 175.475 176.094 0.146 0.000 1.043 185 V CA -0.806 61.459 62.300 -0.059 0.000 0.888 185 V CB 1.694 33.472 31.823 -0.074 0.000 0.995 185 V HN 0.771 nan 8.190 nan 0.000 0.429 186 L N 6.353 127.697 121.223 0.200 0.000 2.276 186 L HA 0.596 4.936 4.340 -0.000 0.000 0.286 186 L C -0.447 176.535 176.870 0.187 0.000 1.024 186 L CA 0.113 55.099 54.840 0.243 0.000 0.826 186 L CB 1.386 43.656 42.059 0.351 0.000 1.211 186 L HN 0.425 nan 8.230 nan 0.000 0.422 187 V N 5.759 125.761 119.914 0.147 0.000 2.368 187 V HA 0.206 4.326 4.120 -0.000 0.000 0.266 187 V C 0.054 176.189 176.094 0.068 0.000 1.045 187 V CA -0.214 62.200 62.300 0.190 0.000 0.899 187 V CB 0.434 32.360 31.823 0.172 0.000 1.006 187 V HN 0.757 nan 8.190 nan 0.000 0.470 188 H N 5.902 124.923 119.070 -0.082 0.000 2.360 188 H HA 0.316 4.872 4.556 -0.000 0.000 0.233 188 H C -2.508 172.659 175.328 -0.268 0.000 1.473 188 H CA -2.253 53.669 56.048 -0.208 0.000 1.352 188 H CB 1.234 30.886 29.762 -0.183 0.000 1.493 188 H HN 0.508 nan 8.280 nan 0.000 0.533 189 P HA -0.059 nan 4.420 nan 0.000 0.268 189 P C -0.026 177.133 177.300 -0.235 0.000 1.205 189 P CA -0.075 62.901 63.100 -0.207 0.000 0.771 189 P CB 0.899 32.531 31.700 -0.112 0.000 0.858 190 I N 4.014 124.469 120.570 -0.191 0.000 2.471 190 I HA 0.014 4.184 4.170 -0.000 0.000 0.286 190 I C 1.394 177.469 176.117 -0.070 0.000 1.079 190 I CA 0.380 61.591 61.300 -0.148 0.000 1.398 190 I CB 0.187 38.129 38.000 -0.098 0.000 1.403 190 I HN 0.405 nan 8.210 nan 0.000 0.530 191 L N 5.836 127.024 121.223 -0.059 0.000 2.693 191 L HA 0.242 4.582 4.340 -0.000 0.000 0.235 191 L C 1.253 178.136 176.870 0.022 0.000 1.127 191 L CA -0.095 54.738 54.840 -0.011 0.000 0.914 191 L CB 0.177 42.220 42.059 -0.026 0.000 1.193 191 L HN 0.668 nan 8.230 nan 0.000 0.502 192 G N 0.057 108.875 108.800 0.030 0.000 2.525 192 G HA2 0.531 4.491 3.960 -0.000 0.000 0.287 192 G HA3 0.531 4.491 3.960 -0.000 0.000 0.287 192 G C 0.013 174.954 174.900 0.068 0.000 1.350 192 G CA -0.067 45.066 45.100 0.055 0.000 1.039 192 G HN 0.164 nan 8.290 nan 0.000 0.513 193 A N -0.546 122.321 122.820 0.079 0.000 2.565 193 A HA 0.427 4.747 4.320 -0.000 0.000 0.237 193 A C 0.514 178.172 177.584 0.124 0.000 1.053 193 A CA 0.646 52.740 52.037 0.094 0.000 0.755 193 A CB 0.022 19.077 19.000 0.092 0.000 0.980 193 A HN 0.572 nan 8.150 nan 0.000 0.506 194 K N 0.884 121.376 120.400 0.153 0.000 2.433 194 K HA 0.362 4.682 4.320 -0.000 0.000 0.252 194 K C -0.503 176.232 176.600 0.225 0.000 1.015 194 K CA -0.990 55.450 56.287 0.256 0.000 0.860 194 K CB 2.025 34.656 32.500 0.219 0.000 1.359 194 K HN 0.850 nan 8.250 nan 0.000 0.452 195 K N 0.216 120.762 120.400 0.244 0.000 2.230 195 K HA 0.143 4.463 4.320 -0.000 0.000 0.253 195 K C -2.057 174.538 176.600 -0.009 0.000 1.008 195 K CA -1.052 55.225 56.287 -0.015 0.000 0.910 195 K CB 0.144 32.446 32.500 -0.331 0.000 0.994 195 K HN 0.075 nan 8.250 nan 0.000 0.495 196 P HA -0.227 nan 4.420 nan 0.000 0.216 196 P C 0.345 177.606 177.300 -0.065 0.000 1.154 196 P CA 1.728 64.801 63.100 -0.045 0.000 0.865 196 P CB -0.087 31.579 31.700 -0.057 0.000 0.789 197 D N -2.258 118.087 120.400 -0.092 0.000 2.349 197 D HA -0.018 4.622 4.640 -0.000 0.000 0.224 197 D C 0.098 176.307 176.300 -0.151 0.000 1.029 197 D CA 0.208 54.130 54.000 -0.130 0.000 0.879 197 D CB -0.818 39.908 40.800 -0.124 0.000 0.906 197 D HN 0.090 nan 8.370 nan 0.000 0.528 198 D N 0.003 120.370 120.400 -0.056 0.000 2.329 198 D HA 0.178 4.818 4.640 -0.000 0.000 0.246 198 D C -0.163 176.118 176.300 -0.031 0.000 1.111 198 D CA -0.390 53.618 54.000 0.013 0.000 0.941 198 D CB 0.510 41.396 40.800 0.144 0.000 1.169 198 D HN -0.075 nan 8.370 nan 0.000 0.441 199 F N 1.309 121.313 119.950 0.090 0.000 2.471 199 F HA 0.213 4.740 4.527 -0.000 0.000 0.353 199 F C -1.457 174.392 175.800 0.082 0.000 1.113 199 F CA -1.644 56.404 58.000 0.080 0.000 1.262 199 F CB 0.295 39.345 39.000 0.083 0.000 1.146 199 F HN 0.061 nan 8.300 nan 0.000 0.578 200 P HA 0.000 nan 4.420 nan 0.000 0.268 200 P C 0.831 178.246 177.300 0.192 0.000 1.208 200 P CA 0.218 63.434 63.100 0.193 0.000 0.777 200 P CB 0.465 32.264 31.700 0.164 0.000 0.875 201 T N -1.439 113.204 114.554 0.148 0.000 2.759 201 T HA -0.249 4.101 4.350 -0.000 0.000 0.269 201 T C 1.539 176.326 174.700 0.145 0.000 1.042 201 T CA 1.471 63.655 62.100 0.140 0.000 1.140 201 T CB -0.808 68.123 68.868 0.105 0.000 0.864 201 T HN 0.464 nan 8.240 nan 0.000 0.455 202 E N 0.369 120.644 120.200 0.125 0.000 2.153 202 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 202 E C 2.223 178.885 176.600 0.103 0.000 0.988 202 E CA 1.325 57.792 56.400 0.111 0.000 0.811 202 E CB -0.126 29.629 29.700 0.092 0.000 0.746 202 E HN 0.523 nan 8.360 nan 0.000 0.466 203 V N -0.145 119.831 119.914 0.103 0.000 2.951 203 V HA -0.077 4.043 4.120 -0.000 0.000 0.255 203 V C 1.889 177.991 176.094 0.014 0.000 1.088 203 V CA 0.816 63.137 62.300 0.035 0.000 1.109 203 V CB -0.209 31.618 31.823 0.007 0.000 0.724 203 V HN 0.248 nan 8.190 nan 0.000 0.471 204 I N -0.072 120.566 120.570 0.113 0.000 2.252 204 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 204 I C 2.489 178.784 176.117 0.296 0.000 1.102 204 I CA 1.637 63.059 61.300 0.204 0.000 1.385 204 I CB -0.265 37.896 38.000 0.268 0.000 1.064 204 I HN 0.225 nan 8.210 nan 0.000 0.414 205 V N 0.733 120.814 119.914 0.278 0.000 2.358 205 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 205 V C 2.298 178.467 176.094 0.125 0.000 1.047 205 V CA 1.867 64.368 62.300 0.336 0.000 1.035 205 V CB -0.620 31.380 31.823 0.295 0.000 0.658 205 V HN 0.422 nan 8.190 nan 0.000 0.452 206 E N 0.151 120.393 120.200 0.070 0.000 2.072 206 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 206 E C 2.329 178.896 176.600 -0.056 0.000 0.985 206 E CA 1.206 57.610 56.400 0.006 0.000 0.801 206 E CB -0.328 29.377 29.700 0.008 0.000 0.750 206 E HN 0.591 nan 8.360 nan 0.000 0.452 207 A N 0.525 123.292 122.820 -0.088 0.000 1.877 207 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 207 A C 1.887 179.318 177.584 -0.255 0.000 1.186 207 A CA 1.260 53.183 52.037 -0.190 0.000 0.620 207 A CB -0.850 17.981 19.000 -0.282 0.000 0.822 207 A HN 0.282 nan 8.150 nan 0.000 0.443 208 Y N 0.020 120.188 120.300 -0.220 0.000 2.242 208 Y HA -0.212 4.338 4.550 -0.000 0.000 0.291 208 Y C 2.821 178.435 175.900 -0.477 0.000 1.137 208 Y CA 1.862 59.739 58.100 -0.372 0.000 1.181 208 Y CB -0.166 37.963 38.460 -0.553 0.000 0.989 208 Y HN 0.406 nan 8.280 nan 0.000 0.527 209 Q N -0.701 118.886 119.800 -0.355 0.000 2.170 209 Q HA -0.180 4.160 4.340 -0.000 0.000 0.203 209 Q C 2.453 178.386 176.000 -0.113 0.000 0.976 209 Q CA 1.154 56.799 55.803 -0.264 0.000 0.858 209 Q CB -0.222 28.421 28.738 -0.159 0.000 0.907 209 Q HN 0.529 nan 8.270 nan 0.000 0.433 210 A N 0.639 123.411 122.820 -0.080 0.000 1.898 210 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 210 A C 2.000 179.624 177.584 0.067 0.000 1.183 210 A CA 0.767 52.798 52.037 -0.009 0.000 0.622 210 A CB -0.460 18.540 19.000 -0.001 0.000 0.824 210 A HN 0.337 nan 8.150 nan 0.000 0.444 211 L N 0.013 121.247 121.223 0.020 0.000 2.046 211 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 211 L C 2.180 179.135 176.870 0.142 0.000 1.077 211 L CA 1.746 56.648 54.840 0.102 0.000 0.747 211 L CB -0.366 41.631 42.059 -0.103 0.000 0.896 211 L HN 0.420 nan 8.230 nan 0.000 0.432 212 I N -0.783 119.808 120.570 0.035 0.000 2.202 212 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 212 I C 2.744 178.872 176.117 0.019 0.000 1.091 212 I CA 1.301 62.616 61.300 0.025 0.000 1.368 212 I CB -0.397 37.584 38.000 -0.032 0.000 1.058 212 I HN 0.301 nan 8.210 nan 0.000 0.410 213 R N 0.813 121.311 120.500 -0.005 0.000 2.092 213 R HA -0.172 4.168 4.340 -0.000 0.000 0.231 213 R C 1.183 177.439 176.300 -0.075 0.000 1.119 213 R CA 1.882 57.966 56.100 -0.026 0.000 0.970 213 R CB -0.043 30.240 30.300 -0.029 0.000 0.864 213 R HN 0.368 nan 8.270 nan 0.000 0.440 214 D N -1.462 118.872 120.400 -0.111 0.000 2.388 214 D HA 0.017 4.657 4.640 -0.000 0.000 0.208 214 D C 0.732 176.641 176.300 -0.652 0.000 1.035 214 D CA 0.572 54.332 54.000 -0.401 0.000 0.875 214 D CB 0.271 40.723 40.800 -0.579 0.000 0.984 214 D HN 0.237 nan 8.370 nan 0.000 0.508 215 F N -0.212 119.717 119.950 -0.035 0.000 2.767 215 F HA 0.256 4.783 4.527 -0.000 0.000 0.323 215 F C 0.235 176.015 175.800 -0.033 0.000 1.091 215 F CA -0.270 57.711 58.000 -0.032 0.000 1.192 215 F CB 0.900 39.878 39.000 -0.036 0.000 1.056 215 F HN -0.222 nan 8.300 nan 0.000 0.571 216 L N 0.228 121.515 121.223 0.106 0.000 2.333 216 L HA 0.563 4.902 4.340 -0.000 0.000 0.263 216 L C -2.543 174.339 176.870 0.019 0.000 1.014 216 L CA -2.871 52.000 54.840 0.052 0.000 0.820 216 L CB 1.279 43.367 42.059 0.048 0.000 1.352 216 L HN -0.320 nan 8.230 nan 0.000 0.421 217 P HA 0.188 nan 4.420 nan 0.000 0.268 217 P C 0.067 177.387 177.300 0.033 0.000 1.282 217 P CA -0.083 63.020 63.100 0.006 0.000 0.880 217 P CB 0.334 32.027 31.700 -0.012 0.000 0.971 218 Q N 2.604 122.426 119.800 0.037 0.000 2.173 218 Q HA -0.265 4.074 4.340 -0.000 0.000 0.208 218 Q C 1.843 177.911 176.000 0.112 0.000 0.989 218 Q CA 1.566 57.406 55.803 0.062 0.000 0.872 218 Q CB -0.265 28.500 28.738 0.047 0.000 0.909 218 Q HN 0.583 nan 8.270 nan 0.000 0.420 219 E N 1.096 121.359 120.200 0.105 0.000 2.097 219 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 219 E C 1.135 177.891 176.600 0.260 0.000 1.000 219 E CA 1.303 57.795 56.400 0.153 0.000 0.804 219 E CB -0.291 29.468 29.700 0.098 0.000 0.740 219 E HN 0.391 nan 8.360 nan 0.000 0.454 220 R N 0.559 121.159 120.500 0.166 0.000 2.633 220 R HA 0.311 4.651 4.340 -0.000 0.000 0.348 220 R C -0.635 175.723 176.300 0.096 0.000 1.100 220 R CA -0.113 56.053 56.100 0.110 0.000 1.068 220 R CB 1.312 31.502 30.300 -0.184 0.000 1.351 220 R HN -0.084 nan 8.270 nan 0.000 0.575 221 V N 1.523 121.573 119.914 0.227 0.000 2.340 221 V HA 0.375 4.495 4.120 -0.000 0.000 0.277 221 V C -0.039 176.188 176.094 0.221 0.000 1.017 221 V CA -0.973 61.437 62.300 0.183 0.000 0.820 221 V CB 1.301 33.176 31.823 0.087 0.000 1.028 221 V HN 0.242 nan 8.190 nan 0.000 0.436 222 A N 4.897 127.888 122.820 0.285 0.000 2.409 222 A HA 0.658 4.978 4.320 -0.000 0.000 0.267 222 A C -0.785 176.581 177.584 -0.363 0.000 1.127 222 A CA -0.040 51.912 52.037 -0.141 0.000 0.795 222 A CB 0.032 18.994 19.000 -0.063 0.000 1.061 222 A HN 0.726 nan 8.150 nan 0.000 0.502 223 F N 4.436 123.935 119.950 -0.753 0.000 2.325 223 F HA 0.676 5.203 4.527 -0.000 0.000 0.369 223 F C -1.243 174.224 175.800 -0.555 0.000 1.095 223 F CA -1.370 56.338 58.000 -0.486 0.000 1.082 223 F CB 0.159 39.030 39.000 -0.215 0.000 1.289 223 F HN 0.466 nan 8.300 nan 0.000 0.462 224 F N 2.505 122.154 119.950 -0.503 0.000 2.593 224 F HA 0.709 5.236 4.527 -0.000 0.000 0.320 224 F C 0.591 176.183 175.800 -0.347 0.000 1.060 224 F CA -1.456 56.287 58.000 -0.428 0.000 0.940 224 F CB 2.136 40.955 39.000 -0.302 0.000 1.268 224 F HN 0.498 nan 8.300 nan 0.000 0.475 225 G N 1.319 110.088 108.800 -0.052 0.000 2.379 225 G HA2 0.556 4.516 3.960 -0.000 0.000 0.327 225 G HA3 0.556 4.516 3.960 -0.000 0.000 0.327 225 G C -2.108 172.675 174.900 -0.196 0.000 1.145 225 G CA -0.563 44.447 45.100 -0.151 0.000 0.905 225 G HN 0.467 nan 8.290 nan 0.000 0.466 226 L N 2.903 123.841 121.223 -0.476 0.000 2.264 226 L HA 0.705 5.045 4.340 -0.000 0.000 0.287 226 L C 0.563 177.301 176.870 -0.220 0.000 1.039 226 L CA -0.965 53.554 54.840 -0.534 0.000 0.829 226 L CB 0.820 42.321 42.059 -0.931 0.000 1.211 226 L HN 0.559 nan 8.230 nan 0.000 0.427 227 A N 3.916 126.676 122.820 -0.101 0.000 2.527 227 A HA 0.631 4.951 4.320 -0.000 0.000 0.313 227 A C 0.115 177.715 177.584 0.026 0.000 1.410 227 A CA 0.065 52.085 52.037 -0.030 0.000 1.060 227 A CB -0.223 18.768 19.000 -0.015 0.000 1.137 227 A HN 0.768 nan 8.150 nan 0.000 0.542 228 T N 2.851 117.446 114.554 0.068 0.000 2.977 228 T HA 0.557 4.907 4.350 -0.000 0.000 0.345 228 T C -3.256 171.532 174.700 0.146 0.000 1.562 228 T CA -0.942 61.262 62.100 0.173 0.000 1.090 228 T CB 1.412 70.496 68.868 0.361 0.000 1.383 228 T HN 0.225 nan 8.240 nan 0.000 0.484 229 P HA 0.331 nan 4.420 nan 0.000 0.273 229 P C -0.406 176.938 177.300 0.073 0.000 1.250 229 P CA -0.627 62.534 63.100 0.101 0.000 0.793 229 P CB 0.397 32.158 31.700 0.103 0.000 1.011 230 M N 1.392 120.978 119.600 -0.023 0.000 2.277 230 M HA 0.227 4.707 4.480 -0.000 0.000 0.350 230 M C 1.029 177.222 176.300 -0.179 0.000 1.180 230 M CA -0.032 55.132 55.300 -0.228 0.000 1.103 230 M CB 1.227 33.403 32.600 -0.706 0.000 1.577 230 M HN 0.254 nan 8.290 nan 0.000 0.459 231 R N 0.969 121.382 120.500 -0.145 0.000 2.279 231 R HA 0.172 4.512 4.340 -0.000 0.000 0.195 231 R C -0.660 175.893 176.300 0.422 0.000 0.905 231 R CA 0.229 56.406 56.100 0.129 0.000 1.044 231 R CB -0.025 30.260 30.300 -0.026 0.000 1.056 231 R HN 0.680 nan 8.270 nan 0.000 0.535 232 Y N -0.905 119.553 120.300 0.263 0.000 3.234 232 Y HA -0.289 4.261 4.550 -0.000 0.000 0.207 232 Y C 0.607 176.829 175.900 0.538 0.000 1.316 232 Y CA 0.321 58.609 58.100 0.314 0.000 1.309 232 Y CB -1.887 36.706 38.460 0.222 0.000 1.408 232 Y HN 0.178 nan 8.280 nan 0.000 0.544 233 A N -0.370 122.646 122.820 0.328 0.000 2.460 233 A HA 0.563 4.883 4.320 -0.000 0.000 0.258 233 A C 1.849 179.214 177.584 -0.365 0.000 1.300 233 A CA 0.747 52.867 52.037 0.140 0.000 0.913 233 A CB -0.580 18.226 19.000 -0.323 0.000 1.031 233 A HN 1.479 nan 8.150 nan 0.000 0.512 234 G N 0.940 109.517 108.800 -0.373 0.000 2.685 234 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.329 234 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.329 234 G C -0.648 174.046 174.900 -0.345 0.000 1.271 234 G CA 0.787 45.542 45.100 -0.573 0.000 1.003 234 G HN 0.329 nan 8.290 nan 0.000 0.549 235 P HA -0.121 nan 4.420 nan 0.000 0.217 235 P C 1.862 178.996 177.300 -0.275 0.000 1.162 235 P CA 2.513 65.479 63.100 -0.224 0.000 0.901 235 P CB -0.181 31.405 31.700 -0.190 0.000 0.793 236 K N -0.656 119.554 120.400 -0.316 0.000 2.148 236 K HA -0.179 4.141 4.320 -0.000 0.000 0.204 236 K C 2.203 178.589 176.600 -0.357 0.000 1.050 236 K CA 1.242 57.323 56.287 -0.343 0.000 0.942 236 K CB -0.292 31.997 32.500 -0.352 0.000 0.724 236 K HN 0.238 nan 8.250 nan 0.000 0.446 237 E N 0.614 120.615 120.200 -0.331 0.000 2.208 237 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 237 E C 1.833 178.258 176.600 -0.293 0.000 0.988 237 E CA 0.679 56.867 56.400 -0.352 0.000 0.828 237 E CB 0.070 29.567 29.700 -0.340 0.000 0.763 237 E HN 0.306 nan 8.360 nan 0.000 0.478 238 A N 0.334 123.084 122.820 -0.117 0.000 1.902 238 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 238 A C 2.351 179.939 177.584 0.007 0.000 1.181 238 A CA 1.437 53.474 52.037 -0.001 0.000 0.623 238 A CB -0.649 18.348 19.000 -0.005 0.000 0.818 238 A HN 0.211 nan 8.150 nan 0.000 0.443 239 V N -1.031 118.758 119.914 -0.209 0.000 2.343 239 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 239 V C 2.279 178.231 176.094 -0.237 0.000 1.051 239 V CA 2.088 64.231 62.300 -0.261 0.000 1.036 239 V CB -1.043 30.508 31.823 -0.454 0.000 0.654 239 V HN 0.636 nan 8.190 nan 0.000 0.451 240 F N 1.128 120.774 119.950 -0.505 0.000 2.069 240 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 240 F C 2.377 177.973 175.800 -0.339 0.000 1.113 240 F CA 2.245 59.866 58.000 -0.632 0.000 1.214 240 F CB -0.762 37.835 39.000 -0.671 0.000 0.978 240 F HN 0.270 nan 8.300 nan 0.000 0.474 241 H N -0.654 118.238 119.070 -0.298 0.000 2.319 241 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 241 H C 2.378 177.172 175.328 -0.890 0.000 1.092 241 H CA 0.827 56.612 56.048 -0.438 0.000 1.302 241 H CB -0.341 29.454 29.762 0.055 0.000 1.373 241 H HN 0.412 nan 8.280 nan 0.000 0.497 242 A N 0.895 123.181 122.820 -0.889 0.000 1.877 242 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 242 A C 2.212 179.562 177.584 -0.390 0.000 1.186 242 A CA 1.228 52.672 52.037 -0.988 0.000 0.620 242 A CB -0.533 18.280 19.000 -0.311 0.000 0.822 242 A HN 0.187 nan 8.150 nan 0.000 0.443 243 L N -0.259 120.818 121.223 -0.242 0.000 2.046 243 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 243 L C 2.611 179.491 176.870 0.016 0.000 1.077 243 L CA 1.466 56.266 54.840 -0.067 0.000 0.747 243 L CB -0.915 41.101 42.059 -0.072 0.000 0.896 243 L HN 0.222 nan 8.230 nan 0.000 0.432 244 V N -1.042 118.803 119.914 -0.115 0.000 2.427 244 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 244 V C 2.641 178.886 176.094 0.252 0.000 1.051 244 V CA 1.145 63.498 62.300 0.089 0.000 1.048 244 V CB -0.547 31.215 31.823 -0.102 0.000 0.666 244 V HN 0.313 nan 8.190 nan 0.000 0.456 245 R N 0.483 121.016 120.500 0.055 0.000 2.115 245 R HA -0.087 4.253 4.340 -0.000 0.000 0.230 245 R C 2.223 178.684 176.300 0.269 0.000 1.111 245 R CA 1.147 57.357 56.100 0.183 0.000 0.976 245 R CB -0.665 29.666 30.300 0.052 0.000 0.870 245 R HN 0.539 nan 8.270 nan 0.000 0.445 246 K N 0.412 120.913 120.400 0.167 0.000 2.097 246 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 246 K C 1.021 177.745 176.600 0.207 0.000 1.049 246 K CA 1.442 57.834 56.287 0.176 0.000 0.933 246 K CB 0.004 32.583 32.500 0.131 0.000 0.717 246 K HN 0.106 nan 8.250 nan 0.000 0.442 247 N N 0.083 118.922 118.700 0.233 0.000 2.396 247 N HA -0.098 4.642 4.740 -0.000 0.000 0.180 247 N C 1.043 176.566 175.510 0.023 0.000 1.028 247 N CA 0.863 53.992 53.050 0.132 0.000 0.893 247 N CB -0.103 38.469 38.487 0.143 0.000 0.967 247 N HN 0.170 nan 8.380 nan 0.000 0.440 248 F N -0.126 119.888 119.950 0.107 0.000 2.797 248 F HA 0.234 4.761 4.527 -0.000 0.000 0.302 248 F C 1.805 177.704 175.800 0.165 0.000 1.130 248 F CA 0.360 58.406 58.000 0.076 0.000 1.387 248 F CB 0.091 39.138 39.000 0.078 0.000 1.107 248 F HN 0.108 nan 8.300 nan 0.000 0.577 249 G N -0.269 108.748 108.800 0.362 0.000 2.184 249 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.206 249 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.206 249 G C 0.439 175.616 174.900 0.461 0.000 0.995 249 G CA -0.291 45.082 45.100 0.455 0.000 0.651 249 G HN 0.558 nan 8.290 nan 0.000 0.511 250 A N 0.486 123.562 122.820 0.426 0.000 2.445 250 A HA 0.633 4.953 4.320 -0.000 0.000 0.242 250 A C 1.540 179.254 177.584 0.217 0.000 1.075 250 A CA 1.659 53.873 52.037 0.296 0.000 0.777 250 A CB 0.332 19.519 19.000 0.312 0.000 1.013 250 A HN 1.446 nan 8.150 nan 0.000 0.493 251 T N -1.168 113.514 114.554 0.213 0.000 3.001 251 T HA 0.327 4.677 4.350 -0.000 0.000 0.251 251 T C 0.274 175.014 174.700 0.067 0.000 1.040 251 T CA 0.567 62.772 62.100 0.175 0.000 0.985 251 T CB -0.179 68.839 68.868 0.250 0.000 1.011 251 T HN 0.713 nan 8.240 nan 0.000 0.509 252 H N -0.313 118.807 119.070 0.082 0.000 2.895 252 H HA 0.698 5.254 4.556 -0.000 0.000 0.373 252 H C -1.998 173.447 175.328 0.194 0.000 1.174 252 H CA -1.477 54.622 56.048 0.084 0.000 1.144 252 H CB 1.720 31.495 29.762 0.021 0.000 1.793 252 H HN 0.175 nan 8.280 nan 0.000 0.551 253 F N 1.944 121.938 119.950 0.073 0.000 2.573 253 F HA 0.450 4.977 4.527 -0.000 0.000 0.316 253 F C -1.714 174.101 175.800 0.026 0.000 1.148 253 F CA -0.753 57.278 58.000 0.052 0.000 0.940 253 F CB 1.004 40.007 39.000 0.005 0.000 1.214 253 F HN 0.389 nan 8.300 nan 0.000 0.448 254 L N 5.956 126.877 121.223 -0.502 0.000 2.371 254 L HA 0.623 4.963 4.340 -0.000 0.000 0.272 254 L C -0.728 175.811 176.870 -0.553 0.000 1.124 254 L CA -0.675 53.957 54.840 -0.346 0.000 0.816 254 L CB 1.265 43.297 42.059 -0.045 0.000 1.129 254 L HN 0.416 nan 8.230 nan 0.000 0.448 255 V N 2.765 122.579 119.914 -0.167 0.000 2.498 255 V HA 0.395 4.515 4.120 -0.000 0.000 0.283 255 V C 0.502 176.784 176.094 0.313 0.000 1.015 255 V CA -0.448 61.882 62.300 0.050 0.000 0.867 255 V CB 1.136 32.992 31.823 0.054 0.000 1.025 255 V HN 0.930 nan 8.190 nan 0.000 0.441 256 G N 3.423 112.461 108.800 0.397 0.000 2.783 256 G HA2 0.342 4.302 3.960 -0.000 0.000 0.182 256 G HA3 0.342 4.302 3.960 -0.000 0.000 0.182 256 G C 0.022 175.185 174.900 0.438 0.000 1.516 256 G CA -0.588 44.770 45.100 0.430 0.000 1.079 256 G HN 0.606 nan 8.290 nan 0.000 0.573 257 R N 0.084 120.770 120.500 0.310 0.000 2.390 257 R HA 0.194 4.534 4.340 -0.000 0.000 0.291 257 R C -0.278 176.084 176.300 0.103 0.000 1.070 257 R CA 0.217 56.403 56.100 0.144 0.000 1.014 257 R CB 0.234 30.596 30.300 0.103 0.000 1.007 257 R HN 0.513 nan 8.270 nan 0.000 0.466 258 D N 2.155 122.553 120.400 -0.004 0.000 2.704 258 D HA -0.263 4.377 4.640 -0.000 0.000 0.232 258 D C -0.816 175.596 176.300 0.185 0.000 1.183 258 D CA 1.058 55.105 54.000 0.078 0.000 0.647 258 D CB -1.267 39.572 40.800 0.065 0.000 1.013 258 D HN 0.674 nan 8.370 nan 0.000 0.415 259 H N 0.233 119.385 119.070 0.137 0.000 3.070 259 H HA 0.316 4.872 4.556 -0.000 0.000 0.313 259 H C 1.379 176.798 175.328 0.152 0.000 0.997 259 H CA 1.071 57.224 56.048 0.176 0.000 1.438 259 H CB 0.306 30.205 29.762 0.228 0.000 1.455 259 H HN 0.406 nan 8.280 nan 0.000 0.575 260 A N 2.941 125.760 122.820 -0.002 0.000 2.816 260 A HA -0.181 4.139 4.320 -0.000 0.000 0.270 260 A C 1.054 178.770 177.584 0.219 0.000 1.413 260 A CA 1.013 53.111 52.037 0.102 0.000 0.866 260 A CB -2.070 17.023 19.000 0.156 0.000 1.032 260 A HN 1.060 nan 8.150 nan 0.000 0.642 261 G N -1.668 107.297 108.800 0.275 0.000 2.528 261 G HA2 0.636 4.596 3.960 -0.000 0.000 0.289 261 G HA3 0.636 4.596 3.960 -0.000 0.000 0.289 261 G C -0.140 174.991 174.900 0.385 0.000 1.192 261 G CA 0.106 45.474 45.100 0.446 0.000 0.921 261 G HN 1.390 nan 8.290 nan 0.000 0.512 262 V N 0.495 120.583 119.914 0.289 0.000 2.444 262 V HA 0.744 4.864 4.120 -0.000 0.000 0.294 262 V C 1.094 177.177 176.094 -0.018 0.000 1.022 262 V CA 0.115 62.419 62.300 0.007 0.000 0.850 262 V CB 0.131 31.758 31.823 -0.326 0.000 0.992 262 V HN 1.817 nan 8.190 nan 0.000 0.426 263 G N 4.825 113.611 108.800 -0.022 0.000 2.611 263 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.301 263 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.301 263 G C -0.060 174.861 174.900 0.035 0.000 1.233 263 G CA 0.861 45.953 45.100 -0.014 0.000 0.993 263 G HN 0.868 nan 8.290 nan 0.000 0.553 264 D N -0.301 120.116 120.400 0.028 0.000 2.696 264 D HA 0.419 5.059 4.640 -0.000 0.000 0.269 264 D C 1.007 177.319 176.300 0.020 0.000 1.319 264 D CA -0.214 53.804 54.000 0.029 0.000 0.826 264 D CB 0.143 40.944 40.800 0.003 0.000 1.086 264 D HN 0.318 nan 8.370 nan 0.000 0.481 265 F N 0.554 120.403 119.950 -0.169 0.000 2.146 265 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 265 F C 0.001 175.589 175.800 -0.353 0.000 1.096 265 F CA 0.940 58.755 58.000 -0.309 0.000 1.275 265 F CB 0.202 38.914 39.000 -0.481 0.000 1.008 265 F HN -0.082 nan 8.300 nan 0.000 0.480 266 Y N 1.128 121.445 120.300 0.028 0.000 2.352 266 Y HA 0.231 4.781 4.550 -0.000 0.000 0.326 266 Y C 0.230 176.079 175.900 -0.085 0.000 1.166 266 Y CA -1.615 56.443 58.100 -0.069 0.000 1.182 266 Y CB 0.199 38.703 38.460 0.072 0.000 1.216 266 Y HN -0.181 nan 8.280 nan 0.000 0.474 267 D N 3.875 124.307 120.400 0.054 0.000 2.455 267 D HA 0.020 4.660 4.640 -0.000 0.000 0.241 267 D C -1.500 174.769 176.300 -0.053 0.000 1.138 267 D CA -1.300 52.690 54.000 -0.016 0.000 0.877 267 D CB 0.941 41.739 40.800 -0.003 0.000 1.187 267 D HN 0.342 nan 8.370 nan 0.000 0.451 268 P HA -0.186 nan 4.420 nan 0.000 0.219 268 P C 0.322 177.221 177.300 -0.668 0.000 1.153 268 P CA 1.571 64.384 63.100 -0.477 0.000 0.865 268 P CB 0.022 31.295 31.700 -0.711 0.000 0.788 269 Y N -3.439 116.812 120.300 -0.083 0.000 2.660 269 Y HA 0.478 5.028 4.550 -0.000 0.000 0.254 269 Y C 1.936 177.803 175.900 -0.055 0.000 1.176 269 Y CA -0.338 57.634 58.100 -0.213 0.000 1.195 269 Y CB -0.189 38.153 38.460 -0.198 0.000 1.190 269 Y HN -0.134 nan 8.280 nan 0.000 0.535 270 A N 0.586 123.457 122.820 0.084 0.000 2.019 270 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 270 A C 2.273 179.918 177.584 0.101 0.000 1.164 270 A CA 1.671 53.763 52.037 0.092 0.000 0.644 270 A CB -0.531 18.511 19.000 0.070 0.000 0.805 270 A HN 0.424 nan 8.150 nan 0.000 0.449 271 A N -1.560 121.333 122.820 0.122 0.000 2.167 271 A HA -0.019 4.301 4.320 -0.000 0.000 0.214 271 A C 1.770 179.605 177.584 0.419 0.000 1.151 271 A CA 1.114 53.258 52.037 0.180 0.000 0.735 271 A CB -0.752 18.373 19.000 0.208 0.000 0.802 271 A HN 0.773 nan 8.150 nan 0.000 0.467 272 H N -1.049 118.185 119.070 0.274 0.000 2.355 272 H HA 0.060 4.616 4.556 -0.000 0.000 0.303 272 H C 2.326 177.813 175.328 0.266 0.000 1.061 272 H CA 0.710 56.933 56.048 0.290 0.000 1.368 272 H CB 0.136 30.029 29.762 0.218 0.000 1.412 272 H HN 0.370 nan 8.280 nan 0.000 0.523 273 R N 0.685 121.377 120.500 0.319 0.000 2.096 273 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 273 R C 2.378 178.749 176.300 0.119 0.000 1.127 273 R CA 1.071 57.285 56.100 0.189 0.000 0.968 273 R CB -0.230 30.153 30.300 0.138 0.000 0.861 273 R HN 0.336 nan 8.270 nan 0.000 0.440 274 I N 0.498 121.095 120.570 0.046 0.000 2.335 274 I HA -0.299 3.871 4.170 -0.000 0.000 0.251 274 I C 1.309 177.331 176.117 -0.158 0.000 1.129 274 I CA 1.463 62.698 61.300 -0.109 0.000 1.402 274 I CB 0.003 37.850 38.000 -0.255 0.000 1.069 274 I HN 0.085 nan 8.210 nan 0.000 0.424 275 F N 0.981 120.948 119.950 0.028 0.000 2.293 275 F HA -0.210 4.317 4.527 -0.000 0.000 0.300 275 F C 2.071 177.880 175.800 0.014 0.000 1.086 275 F CA 1.128 59.137 58.000 0.015 0.000 1.375 275 F CB -0.409 38.603 39.000 0.020 0.000 1.045 275 F HN 0.144 nan 8.300 nan 0.000 0.516 276 D N -0.085 120.418 120.400 0.173 0.000 2.219 276 D HA -0.078 4.562 4.640 -0.000 0.000 0.205 276 D C 1.570 177.908 176.300 0.063 0.000 0.970 276 D CA 0.918 54.983 54.000 0.107 0.000 0.851 276 D CB -0.218 40.637 40.800 0.092 0.000 0.943 276 D HN 0.297 nan 8.370 nan 0.000 0.488 277 R N -0.178 120.344 120.500 0.035 0.000 2.515 277 R HA 0.326 4.666 4.340 -0.000 0.000 0.294 277 R C 0.065 176.364 176.300 -0.002 0.000 1.021 277 R CA -0.022 56.085 56.100 0.011 0.000 1.081 277 R CB 0.638 30.936 30.300 -0.004 0.000 1.263 277 R HN 0.092 nan 8.270 nan 0.000 0.557 278 L N 0.243 121.474 121.223 0.014 0.000 2.327 278 L HA 0.554 4.894 4.340 -0.000 0.000 0.258 278 L C -2.388 174.509 176.870 0.045 0.000 1.024 278 L CA -2.454 52.393 54.840 0.012 0.000 0.825 278 L CB 2.149 44.195 42.059 -0.020 0.000 1.386 278 L HN -0.139 nan 8.230 nan 0.000 0.417 279 P HA 0.342 nan 4.420 nan 0.000 0.276 279 P C -2.606 174.732 177.300 0.064 0.000 1.261 279 P CA -1.393 61.734 63.100 0.046 0.000 0.800 279 P CB -0.236 31.486 31.700 0.037 0.000 1.066 280 P HA 0.062 nan 4.420 nan 0.000 0.265 280 P C 0.122 177.461 177.300 0.064 0.000 1.187 280 P CA 0.526 63.658 63.100 0.054 0.000 0.766 280 P CB 0.240 31.960 31.700 0.034 0.000 0.820 281 L N 1.409 122.676 121.223 0.073 0.000 2.664 281 L HA 0.278 4.618 4.340 -0.000 0.000 0.233 281 L C 1.493 178.405 176.870 0.070 0.000 1.113 281 L CA 0.527 55.417 54.840 0.083 0.000 0.896 281 L CB -0.277 41.854 42.059 0.121 0.000 1.163 281 L HN 0.737 nan 8.230 nan 0.000 0.497 282 G N 1.398 110.225 108.800 0.045 0.000 2.141 282 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.231 282 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.231 282 G C -0.119 174.796 174.900 0.025 0.000 0.984 282 G CA 0.201 45.327 45.100 0.044 0.000 0.660 282 G HN 0.286 nan 8.290 nan 0.000 0.525 283 I N -0.231 120.336 120.570 -0.005 0.000 2.685 283 I HA 0.519 4.689 4.170 -0.000 0.000 0.289 283 I C -0.920 175.128 176.117 -0.115 0.000 1.292 283 I CA -0.944 60.330 61.300 -0.044 0.000 1.050 283 I CB 1.651 39.660 38.000 0.015 0.000 1.301 283 I HN -0.000 nan 8.210 nan 0.000 0.425 284 E N 6.554 126.597 120.200 -0.261 0.000 2.338 284 E HA 0.352 4.702 4.350 -0.000 0.000 0.272 284 E C -0.825 175.651 176.600 -0.207 0.000 1.029 284 E CA -0.175 56.050 56.400 -0.292 0.000 0.872 284 E CB 0.757 30.144 29.700 -0.521 0.000 1.015 284 E HN 0.314 nan 8.360 nan 0.000 0.417 285 I N 4.573 125.002 120.570 -0.234 0.000 2.331 285 I HA 0.157 4.327 4.170 -0.000 0.000 0.292 285 I C -0.459 175.539 176.117 -0.198 0.000 0.998 285 I CA -0.702 60.419 61.300 -0.298 0.000 1.267 285 I CB 1.072 38.655 38.000 -0.695 0.000 1.386 285 I HN 0.209 nan 8.210 nan 0.000 0.476 286 V N 7.514 127.351 119.914 -0.129 0.000 2.304 286 V HA 0.268 4.388 4.120 -0.000 0.000 0.269 286 V C 0.410 176.416 176.094 -0.146 0.000 1.036 286 V CA -0.889 61.356 62.300 -0.092 0.000 0.840 286 V CB 0.351 32.164 31.823 -0.017 0.000 1.036 286 V HN 0.609 nan 8.190 nan 0.000 0.466 287 K N 3.660 123.930 120.400 -0.217 0.000 2.205 287 K HA 0.704 5.024 4.320 -0.000 0.000 0.279 287 K C -0.493 176.006 176.600 -0.168 0.000 1.027 287 K CA -0.458 55.613 56.287 -0.359 0.000 0.932 287 K CB 2.142 34.209 32.500 -0.723 0.000 1.032 287 K HN 0.543 nan 8.250 nan 0.000 0.466 288 V N -0.027 119.894 119.914 0.012 0.000 2.760 288 V HA 0.690 4.810 4.120 -0.000 0.000 0.309 288 V C 0.066 176.342 176.094 0.304 0.000 1.077 288 V CA -0.508 61.876 62.300 0.140 0.000 0.910 288 V CB 1.613 33.543 31.823 0.179 0.000 1.008 288 V HN 0.842 nan 8.190 nan 0.000 0.424 289 G N 3.118 112.043 108.800 0.209 0.000 2.489 289 G HA2 0.595 4.555 3.960 -0.000 0.000 0.271 289 G HA3 0.595 4.555 3.960 -0.000 0.000 0.271 289 G C 0.443 175.501 174.900 0.264 0.000 1.427 289 G CA -0.398 44.860 45.100 0.264 0.000 1.057 289 G HN 1.915 nan 8.290 nan 0.000 0.532 290 A N -1.467 121.546 122.820 0.322 0.000 2.546 290 A HA 0.448 4.768 4.320 -0.000 0.000 0.243 290 A C -0.052 177.455 177.584 -0.128 0.000 1.063 290 A CA 0.061 52.218 52.037 0.199 0.000 0.757 290 A CB 0.148 19.349 19.000 0.335 0.000 0.991 290 A HN 0.723 nan 8.150 nan 0.000 0.503 291 V N 3.768 123.557 119.914 -0.207 0.000 2.459 291 V HA 0.733 4.853 4.120 -0.000 0.000 0.295 291 V C -0.404 175.435 176.094 -0.425 0.000 1.029 291 V CA -0.139 61.820 62.300 -0.569 0.000 0.874 291 V CB 0.728 32.313 31.823 -0.396 0.000 0.985 291 V HN 0.907 nan 8.190 nan 0.000 0.438 292 F N 1.294 121.152 119.950 -0.154 0.000 2.923 292 F HA 0.591 5.118 4.527 -0.000 0.000 0.323 292 F C -0.641 175.118 175.800 -0.069 0.000 1.189 292 F CA -1.278 56.667 58.000 -0.091 0.000 0.930 292 F CB 1.242 40.212 39.000 -0.050 0.000 1.414 292 F HN 0.514 nan 8.300 nan 0.000 0.496 293 H N 0.680 119.911 119.070 0.268 0.000 2.473 293 H HA 0.553 5.109 4.556 -0.000 0.000 0.327 293 H C -1.422 174.030 175.328 0.207 0.000 1.105 293 H CA -0.488 55.652 56.048 0.154 0.000 1.280 293 H CB 1.588 31.380 29.762 0.051 0.000 1.450 293 H HN 0.933 nan 8.280 nan 0.000 0.492 294 C N 8.556 127.600 119.300 -0.427 0.000 2.381 294 C HA 0.316 4.776 4.460 -0.000 0.000 0.328 294 C C -1.645 173.154 174.990 -0.318 0.000 1.190 294 C CA -1.725 57.192 59.018 -0.168 0.000 1.369 294 C CB 0.661 28.451 27.740 0.082 0.000 2.029 294 C HN 0.683 nan 8.230 nan 0.000 0.448 295 P HA -0.088 nan 4.420 nan 0.000 0.217 295 P C 1.525 178.771 177.300 -0.089 0.000 1.150 295 P CA 1.408 64.515 63.100 0.013 0.000 0.832 295 P CB 0.155 31.895 31.700 0.066 0.000 0.787 296 L N -1.404 119.703 121.223 -0.193 0.000 2.005 296 L HA -0.161 4.178 4.340 -0.000 0.000 0.207 296 L C 2.522 179.298 176.870 -0.157 0.000 1.072 296 L CA 1.503 56.168 54.840 -0.293 0.000 0.744 296 L CB -1.329 40.250 42.059 -0.800 0.000 0.895 296 L HN 0.033 nan 8.230 nan 0.000 0.433 297 C N 0.008 119.259 119.300 -0.081 0.000 2.422 297 C HA 0.015 4.475 4.460 -0.000 0.000 0.279 297 C C 1.758 176.736 174.990 -0.019 0.000 1.305 297 C CA 0.983 60.024 59.018 0.037 0.000 1.757 297 C CB -1.131 26.665 27.740 0.094 0.000 1.962 297 C HN 0.887 nan 8.230 nan 0.000 0.499 298 G N -1.112 107.643 108.800 -0.075 0.000 2.135 298 G HA2 0.357 4.317 3.960 -0.000 0.000 0.183 298 G HA3 0.357 4.317 3.960 -0.000 0.000 0.183 298 G C 0.285 175.135 174.900 -0.084 0.000 1.004 298 G CA 0.097 45.162 45.100 -0.058 0.000 0.677 298 G HN 1.390 nan 8.290 nan 0.000 0.512 299 G N -1.056 107.602 108.800 -0.236 0.000 2.334 299 G HA2 0.441 4.401 3.960 -0.000 0.000 0.249 299 G HA3 0.441 4.401 3.960 -0.000 0.000 0.249 299 G C -0.845 173.892 174.900 -0.272 0.000 1.327 299 G CA -0.107 44.851 45.100 -0.237 0.000 0.979 299 G HN 0.948 nan 8.290 nan 0.000 0.471 300 I N 2.151 122.665 120.570 -0.093 0.000 2.618 300 I HA 0.513 4.683 4.170 -0.000 0.000 0.284 300 I C 1.010 177.000 176.117 -0.211 0.000 1.146 300 I CA 1.354 62.583 61.300 -0.118 0.000 1.425 300 I CB 0.734 38.724 38.000 -0.017 0.000 1.383 300 I HN 1.216 nan 8.210 nan 0.000 0.562 301 A N 4.267 126.824 122.820 -0.439 0.000 2.568 301 A HA 0.894 5.214 4.320 -0.000 0.000 0.291 301 A C -0.574 176.384 177.584 -1.043 0.000 1.159 301 A CA -0.142 51.575 52.037 -0.534 0.000 0.679 301 A CB 1.314 20.209 19.000 -0.175 0.000 1.285 301 A HN 0.663 nan 8.150 nan 0.000 0.428 302 S N -1.198 114.033 115.700 -0.782 0.000 2.810 302 S HA 0.559 5.029 4.470 -0.000 0.000 0.315 302 S C 0.275 174.692 174.600 -0.304 0.000 1.138 302 S CA -0.009 57.722 58.200 -0.781 0.000 0.889 302 S CB 1.218 64.168 63.200 -0.417 0.000 1.236 302 S HN 0.647 nan 8.310 nan 0.000 0.548 303 E N -0.073 120.096 120.200 -0.052 0.000 2.274 303 E HA 0.023 4.373 4.350 -0.000 0.000 0.194 303 E C 1.393 178.033 176.600 0.067 0.000 0.996 303 E CA 0.360 56.864 56.400 0.174 0.000 0.840 303 E CB 0.041 29.865 29.700 0.206 0.000 0.772 303 E HN 0.331 nan 8.360 nan 0.000 0.491 304 R N -0.083 120.423 120.500 0.010 0.000 2.297 304 R HA 0.017 4.357 4.340 -0.000 0.000 0.197 304 R C 1.744 178.049 176.300 0.007 0.000 0.943 304 R CA 0.972 57.075 56.100 0.005 0.000 1.038 304 R CB 0.069 30.370 30.300 0.002 0.000 0.957 304 R HN 0.228 nan 8.270 nan 0.000 0.484 305 T N -4.922 109.635 114.554 0.004 0.000 3.016 305 T HA 0.158 4.508 4.350 -0.000 0.000 0.271 305 T C 0.584 175.296 174.700 0.020 0.000 0.968 305 T CA -0.450 61.657 62.100 0.011 0.000 0.891 305 T CB -0.116 68.766 68.868 0.024 0.000 1.149 305 T HN 0.076 nan 8.240 nan 0.000 0.524 306 C N 3.614 122.946 119.300 0.054 0.000 2.322 306 C HA 0.752 5.212 4.460 -0.000 0.000 0.324 306 C C -2.611 172.348 174.990 -0.051 0.000 1.284 306 C CA -2.198 56.864 59.018 0.073 0.000 1.606 306 C CB 0.598 28.534 27.740 0.326 0.000 2.251 306 C HN 0.309 nan 8.230 nan 0.000 0.502 307 P HA 0.148 nan 4.420 nan 0.000 0.268 307 P C 0.501 177.674 177.300 -0.213 0.000 1.205 307 P CA 0.355 63.263 63.100 -0.319 0.000 0.771 307 P CB 0.623 31.991 31.700 -0.552 0.000 0.858 308 E N 2.704 122.843 120.200 -0.102 0.000 2.130 308 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 308 E C 2.089 178.669 176.600 -0.033 0.000 0.998 308 E CA 2.274 58.646 56.400 -0.048 0.000 0.806 308 E CB -1.120 28.564 29.700 -0.028 0.000 0.738 308 E HN 0.625 nan 8.360 nan 0.000 0.459 309 G N -1.303 107.474 108.800 -0.039 0.000 2.501 309 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 309 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 309 G C 1.151 176.139 174.900 0.147 0.000 1.114 309 G CA 1.004 46.127 45.100 0.037 0.000 0.757 309 G HN 0.474 nan 8.290 nan 0.000 0.559 310 H N -0.979 118.074 119.070 -0.028 0.000 2.512 310 H HA 0.106 4.662 4.556 -0.000 0.000 0.279 310 H C 2.576 177.851 175.328 -0.089 0.000 0.999 310 H CA 0.216 56.238 56.048 -0.043 0.000 1.283 310 H CB 0.260 30.007 29.762 -0.026 0.000 1.421 310 H HN 0.260 nan 8.280 nan 0.000 0.554 311 R N 1.857 122.362 120.500 0.009 0.000 2.259 311 R HA -0.317 4.023 4.340 -0.000 0.000 0.247 311 R C 1.668 177.911 176.300 -0.095 0.000 1.114 311 R CA 2.597 58.638 56.100 -0.098 0.000 0.926 311 R CB -0.245 30.011 30.300 -0.073 0.000 0.937 311 R HN 0.470 nan 8.270 nan 0.000 0.434 312 E N -0.294 119.878 120.200 -0.048 0.000 2.164 312 E HA -0.264 4.086 4.350 -0.000 0.000 0.206 312 E C 1.876 178.444 176.600 -0.052 0.000 1.032 312 E CA 2.057 58.431 56.400 -0.044 0.000 0.832 312 E CB -0.102 29.583 29.700 -0.024 0.000 0.742 312 E HN 0.311 nan 8.360 nan 0.000 0.460 313 K N 0.410 120.780 120.400 -0.051 0.000 2.426 313 K HA 0.103 4.423 4.320 -0.000 0.000 0.193 313 K C 0.295 176.870 176.600 -0.042 0.000 1.028 313 K CA 0.091 56.352 56.287 -0.043 0.000 1.047 313 K CB 0.246 32.717 32.500 -0.049 0.000 0.821 313 K HN 0.006 nan 8.250 nan 0.000 0.513 314 R N 0.285 120.715 120.500 -0.117 0.000 2.694 314 R HA 0.145 4.485 4.340 -0.000 0.000 0.268 314 R C -0.323 175.923 176.300 -0.090 0.000 1.061 314 R CA 0.497 56.485 56.100 -0.186 0.000 1.133 314 R CB 0.536 30.479 30.300 -0.595 0.000 1.020 314 R HN -0.128 nan 8.270 nan 0.000 0.475 315 T N 1.407 115.967 114.554 0.011 0.000 2.840 315 T HA 0.380 4.730 4.350 -0.000 0.000 0.287 315 T C -0.356 174.380 174.700 0.059 0.000 0.991 315 T CA -0.630 61.484 62.100 0.024 0.000 0.964 315 T CB 1.660 70.547 68.868 0.033 0.000 0.954 315 T HN 0.690 nan 8.240 nan 0.000 0.438 316 A N 3.904 126.733 122.820 0.016 0.000 2.445 316 A HA 0.655 4.975 4.320 -0.000 0.000 0.242 316 A C -0.065 177.517 177.584 -0.004 0.000 1.075 316 A CA -0.246 51.814 52.037 0.039 0.000 0.777 316 A CB -0.071 18.935 19.000 0.010 0.000 1.013 316 A HN 0.869 nan 8.150 nan 0.000 0.493 317 I N 2.223 122.767 120.570 -0.044 0.000 2.410 317 I HA 0.449 4.619 4.170 -0.000 0.000 0.286 317 I C 0.044 175.986 176.117 -0.291 0.000 1.009 317 I CA -0.031 61.139 61.300 -0.218 0.000 1.111 317 I CB 1.725 39.520 38.000 -0.343 0.000 1.262 317 I HN 0.751 nan 8.210 nan 0.000 0.443 318 S N 5.055 120.631 115.700 -0.207 0.000 2.537 318 S HA 0.385 4.855 4.470 -0.000 0.000 0.271 318 S C 0.050 174.711 174.600 0.102 0.000 1.148 318 S CA -0.779 57.404 58.200 -0.029 0.000 0.868 318 S CB 1.926 65.146 63.200 0.033 0.000 1.115 318 S HN 0.523 nan 8.310 nan 0.000 0.461 319 M N 2.085 121.849 119.600 0.273 0.000 2.374 319 M HA 0.098 4.578 4.480 -0.000 0.000 0.264 319 M C 1.832 178.228 176.300 0.160 0.000 1.067 319 M CA 1.685 57.163 55.300 0.296 0.000 1.103 319 M CB -1.414 31.413 32.600 0.379 0.000 1.402 319 M HN 0.921 nan 8.290 nan 0.000 0.444 320 T N -0.081 114.536 114.554 0.105 0.000 2.674 320 T HA -0.188 4.162 4.350 -0.000 0.000 0.265 320 T C 1.814 176.536 174.700 0.035 0.000 1.039 320 T CA 1.708 63.836 62.100 0.045 0.000 1.150 320 T CB -0.185 68.702 68.868 0.030 0.000 0.864 320 T HN 0.436 nan 8.240 nan 0.000 0.427 321 K N 0.804 121.226 120.400 0.036 0.000 2.032 321 K HA -0.105 4.215 4.320 -0.000 0.000 0.209 321 K C 2.248 178.869 176.600 0.036 0.000 1.048 321 K CA 1.229 57.529 56.287 0.021 0.000 0.927 321 K CB -0.400 32.103 32.500 0.006 0.000 0.712 321 K HN 0.139 nan 8.250 nan 0.000 0.441 322 V N 1.625 121.580 119.914 0.068 0.000 2.287 322 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 322 V C 2.465 178.625 176.094 0.109 0.000 1.053 322 V CA 2.107 64.467 62.300 0.099 0.000 1.027 322 V CB -0.537 31.386 31.823 0.167 0.000 0.646 322 V HN 0.383 nan 8.190 nan 0.000 0.447 323 R N -0.094 120.465 120.500 0.098 0.000 2.092 323 R HA -0.084 4.256 4.340 -0.000 0.000 0.231 323 R C 2.443 178.754 176.300 0.019 0.000 1.119 323 R CA 1.346 57.472 56.100 0.043 0.000 0.970 323 R CB -0.599 29.654 30.300 -0.078 0.000 0.864 323 R HN 0.545 nan 8.270 nan 0.000 0.440 324 A N 1.216 124.043 122.820 0.012 0.000 1.883 324 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 324 A C 2.021 179.611 177.584 0.011 0.000 1.186 324 A CA 1.169 53.208 52.037 0.003 0.000 0.624 324 A CB -0.443 18.557 19.000 -0.000 0.000 0.822 324 A HN 0.113 nan 8.150 nan 0.000 0.444 325 L N -0.446 120.790 121.223 0.021 0.000 2.017 325 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 325 L C 2.523 179.410 176.870 0.027 0.000 1.073 325 L CA 1.576 56.428 54.840 0.020 0.000 0.745 325 L CB -0.890 41.182 42.059 0.021 0.000 0.894 325 L HN 0.403 nan 8.230 nan 0.000 0.432 326 L N -1.434 119.817 121.223 0.046 0.000 2.027 326 L HA -0.193 4.147 4.340 -0.000 0.000 0.206 326 L C 2.602 179.495 176.870 0.038 0.000 1.074 326 L CA 1.048 55.921 54.840 0.055 0.000 0.745 326 L CB -0.455 41.664 42.059 0.101 0.000 0.898 326 L HN 0.164 nan 8.230 nan 0.000 0.433 327 R N -0.124 120.392 120.500 0.026 0.000 2.241 327 R HA -0.181 4.159 4.340 -0.000 0.000 0.224 327 R C 1.810 178.115 176.300 0.009 0.000 1.101 327 R CA 0.921 57.029 56.100 0.012 0.000 0.995 327 R CB -0.032 30.266 30.300 -0.005 0.000 0.870 327 R HN 0.402 nan 8.270 nan 0.000 0.463 328 E N -1.005 119.201 120.200 0.010 0.000 2.479 328 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 328 E C 0.751 177.356 176.600 0.008 0.000 1.049 328 E CA 0.518 56.921 56.400 0.006 0.000 0.870 328 E CB 0.439 30.141 29.700 0.003 0.000 0.944 328 E HN 0.386 nan 8.360 nan 0.000 0.492 329 G N 1.450 110.259 108.800 0.014 0.000 2.225 329 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.254 329 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.254 329 G C 0.231 175.138 174.900 0.012 0.000 0.988 329 G CA 0.445 45.553 45.100 0.013 0.000 0.625 329 G HN 0.242 nan 8.290 nan 0.000 0.527 330 K N 0.619 121.026 120.400 0.011 0.000 2.138 330 K HA 0.646 4.966 4.320 -0.000 0.000 0.251 330 K C 0.355 176.961 176.600 0.012 0.000 1.015 330 K CA 0.169 56.460 56.287 0.007 0.000 0.917 330 K CB 1.090 33.592 32.500 0.003 0.000 1.021 330 K HN 0.528 nan 8.250 nan 0.000 0.485 331 A N 2.915 125.739 122.820 0.006 0.000 2.258 331 A HA 0.382 4.702 4.320 -0.000 0.000 0.316 331 A C -2.386 175.198 177.584 0.000 0.000 1.279 331 A CA -1.779 50.262 52.037 0.006 0.000 0.876 331 A CB 0.247 19.248 19.000 0.001 0.000 1.170 331 A HN 0.380 nan 8.150 nan 0.000 0.520 332 P HA 0.168 nan 4.420 nan 0.000 0.262 332 P C -2.348 174.940 177.300 -0.020 0.000 1.182 332 P CA -0.162 62.937 63.100 -0.001 0.000 0.761 332 P CB -0.039 31.670 31.700 0.015 0.000 0.795 333 P HA 0.037 nan 4.420 nan 0.000 0.271 333 P C 0.640 177.902 177.300 -0.063 0.000 1.233 333 P CA 0.116 63.184 63.100 -0.054 0.000 0.789 333 P CB 0.367 32.023 31.700 -0.074 0.000 0.951 334 S N 0.573 116.231 115.700 -0.069 0.000 2.419 334 S HA -0.166 4.304 4.470 -0.000 0.000 0.235 334 S C 1.319 175.874 174.600 -0.075 0.000 1.019 334 S CA 1.162 59.323 58.200 -0.065 0.000 0.982 334 S CB -0.634 62.535 63.200 -0.052 0.000 0.789 334 S HN 0.653 nan 8.310 nan 0.000 0.490 335 E N 0.602 120.726 120.200 -0.127 0.000 2.511 335 E HA 0.035 4.385 4.350 -0.000 0.000 0.196 335 E C 1.107 177.672 176.600 -0.058 0.000 1.066 335 E CA 0.338 56.659 56.400 -0.131 0.000 0.871 335 E CB -0.153 29.253 29.700 -0.490 0.000 0.863 335 E HN 0.372 nan 8.360 nan 0.000 0.520 336 L N 0.146 121.329 121.223 -0.067 0.000 2.453 336 L HA 0.206 4.546 4.340 -0.000 0.000 0.190 336 L C 0.765 177.610 176.870 -0.040 0.000 1.093 336 L CA 0.542 55.342 54.840 -0.067 0.000 0.834 336 L CB 0.171 42.196 42.059 -0.057 0.000 1.090 336 L HN -0.131 nan 8.230 nan 0.000 0.489 337 V N -0.624 119.269 119.914 -0.034 0.000 3.001 337 V HA 0.424 4.544 4.120 -0.000 0.000 0.314 337 V C -0.134 175.911 176.094 -0.083 0.000 1.099 337 V CA -1.069 61.208 62.300 -0.038 0.000 0.989 337 V CB 2.263 34.075 31.823 -0.018 0.000 1.040 337 V HN 0.116 nan 8.190 nan 0.000 0.434 338 R N 2.896 123.311 120.500 -0.143 0.000 2.389 338 R HA 0.212 4.552 4.340 -0.000 0.000 0.295 338 R C -1.763 174.465 176.300 -0.120 0.000 1.075 338 R CA -1.346 54.637 56.100 -0.195 0.000 1.005 338 R CB 0.887 30.938 30.300 -0.416 0.000 0.987 338 R HN 0.464 nan 8.270 nan 0.000 0.452 339 P HA -0.184 nan 4.420 nan 0.000 0.216 339 P C 0.239 177.533 177.300 -0.010 0.000 1.150 339 P CA 1.250 64.334 63.100 -0.028 0.000 0.843 339 P CB 0.324 32.020 31.700 -0.007 0.000 0.787 340 E N -0.925 119.282 120.200 0.013 0.000 2.268 340 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 340 E C 1.694 178.305 176.600 0.018 0.000 0.995 340 E CA 0.801 57.239 56.400 0.062 0.000 0.836 340 E CB -0.752 29.076 29.700 0.214 0.000 0.763 340 E HN 0.295 nan 8.360 nan 0.000 0.491 341 L N -0.388 120.809 121.223 -0.043 0.000 2.477 341 L HA 0.031 4.371 4.340 -0.000 0.000 0.220 341 L C 1.497 178.322 176.870 -0.075 0.000 1.106 341 L CA -0.217 54.577 54.840 -0.077 0.000 0.851 341 L CB -0.101 41.873 42.059 -0.143 0.000 0.994 341 L HN 0.141 nan 8.230 nan 0.000 0.462 342 L N 1.063 122.255 121.223 -0.051 0.000 2.021 342 L HA -0.173 4.167 4.340 -0.000 0.000 0.215 342 L C -0.144 176.712 176.870 -0.022 0.000 1.074 342 L CA 2.451 57.271 54.840 -0.033 0.000 0.760 342 L CB -1.873 40.177 42.059 -0.015 0.000 0.889 342 L HN 0.138 nan 8.230 nan 0.000 0.433 343 P HA -0.149 nan 4.420 nan 0.000 0.216 343 P C 2.123 179.416 177.300 -0.012 0.000 1.150 343 P CA 1.355 64.453 63.100 -0.004 0.000 0.837 343 P CB 0.035 31.736 31.700 0.001 0.000 0.786 344 I N -1.551 118.997 120.570 -0.037 0.000 2.226 344 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 344 I C 2.210 178.273 176.117 -0.089 0.000 1.100 344 I CA 1.320 62.586 61.300 -0.058 0.000 1.374 344 I CB -0.545 37.403 38.000 -0.087 0.000 1.057 344 I HN -0.085 nan 8.210 nan 0.000 0.413 345 L N 0.057 121.203 121.223 -0.127 0.000 2.044 345 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 345 L C 2.695 179.607 176.870 0.072 0.000 1.075 345 L CA 1.170 55.908 54.840 -0.170 0.000 0.747 345 L CB -0.673 41.267 42.059 -0.198 0.000 0.903 345 L HN 0.147 nan 8.230 nan 0.000 0.435 346 R N -0.000 120.539 120.500 0.065 0.000 2.170 346 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 346 R C 2.325 178.685 176.300 0.100 0.000 1.145 346 R CA 1.101 57.258 56.100 0.094 0.000 0.984 346 R CB -0.389 29.944 30.300 0.055 0.000 0.869 346 R HN 0.323 nan 8.270 nan 0.000 0.455 347 R N 0.195 120.742 120.500 0.079 0.000 2.148 347 R HA -0.065 4.275 4.340 -0.000 0.000 0.227 347 R C 0.972 177.342 176.300 0.116 0.000 1.103 347 R CA 1.265 57.410 56.100 0.076 0.000 0.983 347 R CB 0.105 30.433 30.300 0.048 0.000 0.874 347 R HN 0.200 nan 8.270 nan 0.000 0.451 348 G N 0.207 109.125 108.800 0.195 0.000 4.975 348 G HA2 0.390 4.350 3.960 -0.000 0.000 0.312 348 G HA3 0.390 4.350 3.960 -0.000 0.000 0.312 348 G C -1.158 173.935 174.900 0.321 0.000 1.425 348 G CA -0.302 44.956 45.100 0.263 0.000 1.076 348 G HN 0.085 nan 8.290 nan 0.000 0.586 349 V N 0.000 120.026 119.914 0.186 0.000 2.409 349 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 349 V CA 0.000 62.343 62.300 0.073 0.000 1.235 349 V CB 0.000 31.896 31.823 0.122 0.000 1.184 349 V HN 0.000 nan 8.190 nan 0.000 0.556