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 3kkk_1_D DATA FIRST_RESID 2 DATA SEQUENCE TTYTLVLLRH GESTWNKENK FTGWTDVPLS EKGEEEAIAA GKYLKEKNFK DATA SEQUENCE FDVVYTSVLK RAICTAWNVL KTADLLHVPV VKTWRLNERH CGSLQGLNKS DATA SEQUENCE ETAKKYGEEQ VKIWRRSYDI PPPKLDKEDN RWPGHNVVYK NVPKDALPFT DATA SEQUENCE ECLKDTVERV LPFWFDHIAP DILANKKVMV AAHGNSLRGL VKHLDNLSEA DATA SEQUENCE DVLELNIPTG VPLVYELDEN LKPIKHYYLL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.544 174.700 -0.259 0.000 1.109 2 T CA 0.000 61.984 62.100 -0.194 0.000 1.349 2 T CB 0.000 68.729 68.868 -0.232 0.000 0.612 3 T N -0.162 114.163 114.554 -0.382 0.000 2.841 3 T HA 0.871 5.222 4.350 0.003 0.000 0.296 3 T C -1.857 172.516 174.700 -0.543 0.000 1.166 3 T CA -0.832 61.065 62.100 -0.338 0.000 1.007 3 T CB 1.589 70.397 68.868 -0.100 0.000 1.253 3 T HN 0.522 nan 8.240 nan 0.000 0.511 4 Y N -0.916 119.435 120.300 0.086 0.000 2.609 4 Y HA 0.684 5.236 4.550 0.003 0.000 0.342 4 Y C 0.051 176.027 175.900 0.126 0.000 1.058 4 Y CA -1.015 57.143 58.100 0.096 0.000 1.055 4 Y CB 2.538 41.056 38.460 0.098 0.000 1.292 4 Y HN 0.776 nan 8.280 nan 0.000 0.476 5 T N 3.174 117.917 114.554 0.315 0.000 2.809 5 T HA 0.533 4.885 4.350 0.003 0.000 0.284 5 T C -1.555 173.328 174.700 0.305 0.000 0.992 5 T CA -0.434 61.834 62.100 0.280 0.000 0.957 5 T CB 0.914 69.928 68.868 0.243 0.000 0.942 5 T HN 0.411 nan 8.240 nan 0.000 0.439 6 L N 4.570 125.970 121.223 0.295 0.000 2.346 6 L HA 0.839 5.180 4.340 0.003 0.000 0.276 6 L C -1.231 175.789 176.870 0.250 0.000 1.006 6 L CA -0.648 54.357 54.840 0.274 0.000 0.817 6 L CB 1.757 43.961 42.059 0.242 0.000 1.272 6 L HN 0.440 nan 8.230 nan 0.000 0.421 7 V N 5.943 125.995 119.914 0.229 0.000 2.487 7 V HA 0.510 4.632 4.120 0.003 0.000 0.298 7 V C -0.207 175.910 176.094 0.039 0.000 1.028 7 V CA -0.534 61.844 62.300 0.129 0.000 0.860 7 V CB 1.585 33.532 31.823 0.206 0.000 0.991 7 V HN 0.641 nan 8.190 nan 0.000 0.427 8 L N 5.349 126.582 121.223 0.017 0.000 2.334 8 L HA 0.758 5.100 4.340 0.003 0.000 0.273 8 L C -0.938 175.917 176.870 -0.026 0.000 1.013 8 L CA -0.844 53.990 54.840 -0.009 0.000 0.816 8 L CB 1.940 44.001 42.059 0.003 0.000 1.278 8 L HN 0.456 nan 8.230 nan 0.000 0.431 9 L N 2.618 123.816 121.223 -0.042 0.000 2.543 9 L HA 0.457 4.798 4.340 0.003 0.000 0.265 9 L C -0.785 176.049 176.870 -0.061 0.000 0.945 9 L CA -0.235 54.581 54.840 -0.040 0.000 0.869 9 L CB 1.920 43.945 42.059 -0.057 0.000 1.294 9 L HN 0.573 nan 8.230 nan 0.000 0.405 10 R N 2.431 122.894 120.500 -0.061 0.000 2.349 10 R HA 0.431 4.772 4.340 0.003 0.000 0.299 10 R C -0.627 175.587 176.300 -0.143 0.000 1.027 10 R CA -0.546 55.472 56.100 -0.136 0.000 0.958 10 R CB 0.588 30.808 30.300 -0.134 0.000 1.047 10 R HN 0.893 nan 8.270 nan 0.000 0.468 11 H N 1.446 120.447 119.070 -0.116 0.000 2.836 11 H HA 0.282 4.839 4.556 0.002 0.000 0.368 11 H C 0.596 175.895 175.328 -0.048 0.000 1.164 11 H CA -0.032 55.954 56.048 -0.103 0.000 1.425 11 H CB 0.444 30.111 29.762 -0.157 0.000 1.414 11 H HN 0.716 nan 8.280 nan 0.000 0.614 12 G N 0.323 109.214 108.800 0.152 0.000 2.489 12 G HA2 0.061 4.022 3.960 0.003 0.000 0.271 12 G HA3 0.061 4.022 3.960 0.003 0.000 0.271 12 G C -0.547 174.469 174.900 0.194 0.000 1.427 12 G CA -0.662 44.502 45.100 0.106 0.000 1.057 12 G HN 0.883 nan 8.290 nan 0.000 0.532 13 E N -0.221 120.045 120.200 0.110 0.000 2.366 13 E HA 0.252 4.603 4.350 0.003 0.000 0.266 13 E C 0.610 177.273 176.600 0.106 0.000 1.015 13 E CA -0.225 56.239 56.400 0.107 0.000 0.906 13 E CB 0.346 30.085 29.700 0.065 0.000 0.979 13 E HN 0.442 nan 8.360 nan 0.000 0.443 14 S N 2.335 118.109 115.700 0.124 0.000 2.652 14 S HA 0.083 4.554 4.470 0.003 0.000 0.270 14 S C 1.352 176.008 174.600 0.094 0.000 1.243 14 S CA -0.060 58.181 58.200 0.067 0.000 0.999 14 S CB 1.480 64.715 63.200 0.058 0.000 0.973 14 S HN 0.669 nan 8.310 nan 0.000 0.544 15 T N -1.983 112.618 114.554 0.078 0.000 2.833 15 T HA -0.120 4.232 4.350 0.003 0.000 0.269 15 T C 1.061 175.939 174.700 0.297 0.000 1.054 15 T CA 0.907 63.096 62.100 0.148 0.000 1.135 15 T CB -0.588 68.360 68.868 0.133 0.000 0.869 15 T HN 0.696 nan 8.240 nan 0.000 0.466 16 W N 2.497 123.802 121.300 0.007 0.000 2.584 16 W HA 0.303 4.964 4.660 0.002 0.000 0.264 16 W C 1.939 178.453 176.519 -0.009 0.000 1.264 16 W CA -0.614 56.733 57.345 0.002 0.000 1.306 16 W CB -1.044 28.423 29.460 0.011 0.000 1.110 16 W HN 0.444 nan 8.180 nan 0.000 0.606 17 N N 0.135 118.962 118.700 0.211 0.000 2.289 17 N HA -0.164 4.578 4.740 0.003 0.000 0.184 17 N C 1.523 177.067 175.510 0.056 0.000 1.016 17 N CA 1.208 54.321 53.050 0.105 0.000 0.872 17 N CB -0.200 38.347 38.487 0.100 0.000 0.973 17 N HN 0.127 nan 8.380 nan 0.000 0.433 18 K N 0.805 121.247 120.400 0.071 0.000 2.288 18 K HA -0.044 4.278 4.320 0.003 0.000 0.201 18 K C 0.873 177.476 176.600 0.005 0.000 1.048 18 K CA 0.828 57.138 56.287 0.038 0.000 0.956 18 K CB 0.144 32.675 32.500 0.051 0.000 0.746 18 K HN 0.363 nan 8.250 nan 0.000 0.461 19 E N 0.581 120.774 120.200 -0.012 0.000 2.481 19 E HA 0.044 4.395 4.350 0.003 0.000 0.198 19 E C -0.666 175.858 176.600 -0.127 0.000 1.027 19 E CA -0.260 56.090 56.400 -0.084 0.000 0.900 19 E CB 0.190 29.796 29.700 -0.157 0.000 0.993 19 E HN 0.175 nan 8.360 nan 0.000 0.482 20 N N 2.352 120.989 118.700 -0.105 0.000 2.696 20 N HA -0.177 4.565 4.740 0.003 0.000 0.256 20 N C -1.248 174.105 175.510 -0.261 0.000 1.031 20 N CA 1.039 53.993 53.050 -0.159 0.000 0.730 20 N CB -1.148 37.257 38.487 -0.137 0.000 0.894 20 N HN 0.223 nan 8.380 nan 0.000 0.544 21 K N 0.059 120.309 120.400 -0.250 0.000 2.316 21 K HA 0.456 4.778 4.320 0.003 0.000 0.251 21 K C -0.357 176.149 176.600 -0.157 0.000 0.934 21 K CA -0.713 55.393 56.287 -0.301 0.000 0.802 21 K CB 1.070 33.254 32.500 -0.525 0.000 1.171 21 K HN -0.055 nan 8.250 nan 0.000 0.426 22 F N 1.375 121.365 119.950 0.066 0.000 2.506 22 F HA 0.047 4.576 4.527 0.004 0.000 0.371 22 F C 1.528 177.489 175.800 0.269 0.000 1.078 22 F CA 0.321 58.403 58.000 0.137 0.000 1.195 22 F CB 0.809 39.864 39.000 0.092 0.000 1.099 22 F HN 0.613 nan 8.300 nan 0.000 0.548 23 T N 1.345 116.164 114.554 0.441 0.000 2.990 23 T HA 0.312 4.663 4.350 0.003 0.000 0.237 23 T C 1.656 176.480 174.700 0.207 0.000 1.009 23 T CA 0.628 62.962 62.100 0.390 0.000 1.195 23 T CB -0.675 68.350 68.868 0.261 0.000 0.885 23 T HN 0.907 nan 8.240 nan 0.000 0.424 24 G N 0.994 109.887 108.800 0.156 0.000 2.629 24 G HA2 -0.285 3.676 3.960 0.003 0.000 0.313 24 G HA3 -0.285 3.676 3.960 0.003 0.000 0.313 24 G C 0.468 175.465 174.900 0.162 0.000 1.217 24 G CA 0.611 45.771 45.100 0.101 0.000 0.994 24 G HN 0.465 nan 8.290 nan 0.000 0.549 25 W N 2.638 123.827 121.300 -0.186 0.000 3.180 25 W HA 0.362 5.024 4.660 0.003 0.000 0.254 25 W C 1.605 178.078 176.519 -0.078 0.000 1.318 25 W CA 0.723 58.015 57.345 -0.088 0.000 1.608 25 W CB -0.839 28.638 29.460 0.029 0.000 1.124 25 W HN 0.452 nan 8.180 nan 0.000 0.694 26 T N 1.074 115.678 114.554 0.083 0.000 2.831 26 T HA -0.113 4.239 4.350 0.003 0.000 0.291 26 T C 0.054 174.645 174.700 -0.183 0.000 0.981 26 T CA 0.104 62.166 62.100 -0.063 0.000 1.174 26 T CB 0.705 69.471 68.868 -0.170 0.000 0.929 26 T HN -0.127 nan 8.240 nan 0.000 0.532 27 D N 3.882 124.176 120.400 -0.177 0.000 2.713 27 D HA 0.200 4.841 4.640 0.003 0.000 0.229 27 D C 0.441 176.565 176.300 -0.292 0.000 1.136 27 D CA -0.512 53.367 54.000 -0.201 0.000 1.010 27 D CB -0.476 40.237 40.800 -0.145 0.000 1.084 27 D HN 0.415 nan 8.370 nan 0.000 0.495 28 V N 0.501 120.169 119.914 -0.410 0.000 2.834 28 V HA 0.678 4.799 4.120 0.003 0.000 0.301 28 V C -2.199 173.713 176.094 -0.302 0.000 1.066 28 V CA -1.563 60.451 62.300 -0.478 0.000 1.052 28 V CB 1.131 32.460 31.823 -0.823 0.000 1.021 28 V HN 0.149 nan 8.190 nan 0.000 0.480 29 P HA 0.354 nan 4.420 nan 0.000 0.276 29 P C -0.325 176.893 177.300 -0.138 0.000 1.261 29 P CA -0.672 62.327 63.100 -0.169 0.000 0.800 29 P CB 0.820 32.451 31.700 -0.115 0.000 1.066 30 L N 0.609 121.759 121.223 -0.122 0.000 2.461 30 L HA 0.095 4.436 4.340 0.003 0.000 0.272 30 L C 1.568 178.423 176.870 -0.024 0.000 1.197 30 L CA -0.079 54.720 54.840 -0.069 0.000 0.836 30 L CB 0.041 42.064 42.059 -0.060 0.000 1.105 30 L HN 0.515 nan 8.230 nan 0.000 0.477 31 S N 0.940 116.646 115.700 0.010 0.000 2.624 31 S HA 0.100 4.571 4.470 0.003 0.000 0.263 31 S C 0.836 175.448 174.600 0.020 0.000 1.287 31 S CA -0.640 57.575 58.200 0.024 0.000 0.990 31 S CB 0.927 64.152 63.200 0.041 0.000 0.950 31 S HN 0.674 nan 8.310 nan 0.000 0.561 32 E N 0.573 120.786 120.200 0.023 0.000 2.118 32 E HA -0.213 4.139 4.350 0.003 0.000 0.195 32 E C 1.940 178.555 176.600 0.025 0.000 0.992 32 E CA 1.289 57.703 56.400 0.022 0.000 0.804 32 E CB -0.202 29.511 29.700 0.023 0.000 0.741 32 E HN 0.743 nan 8.360 nan 0.000 0.458 33 K N 0.567 120.984 120.400 0.028 0.000 2.103 33 K HA -0.137 4.185 4.320 0.003 0.000 0.207 33 K C 2.172 178.791 176.600 0.032 0.000 1.048 33 K CA 1.458 57.763 56.287 0.029 0.000 0.930 33 K CB -0.236 32.281 32.500 0.029 0.000 0.716 33 K HN 0.157 nan 8.250 nan 0.000 0.444 34 G N 0.480 109.302 108.800 0.035 0.000 2.443 34 G HA2 -0.202 3.760 3.960 0.003 0.000 0.219 34 G HA3 -0.202 3.760 3.960 0.003 0.000 0.219 34 G C 1.109 176.027 174.900 0.031 0.000 1.131 34 G CA 0.470 45.595 45.100 0.042 0.000 0.775 34 G HN 0.400 nan 8.290 nan 0.000 0.547 35 E N 0.289 120.503 120.200 0.024 0.000 2.072 35 E HA -0.067 4.285 4.350 0.003 0.000 0.190 35 E C 2.403 179.023 176.600 0.034 0.000 0.982 35 E CA 0.719 57.134 56.400 0.026 0.000 0.803 35 E CB -0.020 29.694 29.700 0.024 0.000 0.755 35 E HN 0.538 nan 8.360 nan 0.000 0.453 36 E N 0.915 121.135 120.200 0.033 0.000 2.077 36 E HA -0.206 4.146 4.350 0.003 0.000 0.193 36 E C 1.998 178.622 176.600 0.041 0.000 0.989 36 E CA 0.921 57.343 56.400 0.037 0.000 0.800 36 E CB -0.031 29.689 29.700 0.033 0.000 0.746 36 E HN 0.278 nan 8.360 nan 0.000 0.452 37 E N 0.670 120.892 120.200 0.037 0.000 2.058 37 E HA -0.232 4.120 4.350 0.003 0.000 0.194 37 E C 2.146 178.771 176.600 0.041 0.000 0.997 37 E CA 1.025 57.447 56.400 0.037 0.000 0.801 37 E CB -0.175 29.543 29.700 0.029 0.000 0.746 37 E HN 0.242 nan 8.360 nan 0.000 0.450 38 A N 1.091 123.934 122.820 0.039 0.000 1.908 38 A HA -0.208 4.113 4.320 0.003 0.000 0.218 38 A C 2.167 179.785 177.584 0.056 0.000 1.181 38 A CA 1.301 53.363 52.037 0.041 0.000 0.627 38 A CB -0.618 18.403 19.000 0.036 0.000 0.818 38 A HN 0.171 nan 8.150 nan 0.000 0.445 39 I N -0.593 120.012 120.570 0.057 0.000 2.252 39 I HA -0.226 3.945 4.170 0.003 0.000 0.245 39 I C 2.961 179.122 176.117 0.074 0.000 1.102 39 I CA 0.920 62.258 61.300 0.064 0.000 1.385 39 I CB -0.338 37.694 38.000 0.055 0.000 1.064 39 I HN 0.362 nan 8.210 nan 0.000 0.414 40 A N 0.849 123.713 122.820 0.074 0.000 1.902 40 A HA -0.162 4.159 4.320 0.003 0.000 0.217 40 A C 2.553 180.214 177.584 0.128 0.000 1.181 40 A CA 1.795 53.889 52.037 0.095 0.000 0.623 40 A CB -0.807 18.245 19.000 0.086 0.000 0.818 40 A HN 0.421 nan 8.150 nan 0.000 0.443 41 A N -0.423 122.457 122.820 0.100 0.000 1.908 41 A HA 0.073 4.395 4.320 0.003 0.000 0.218 41 A C 2.407 180.071 177.584 0.133 0.000 1.181 41 A CA 2.017 54.114 52.037 0.101 0.000 0.627 41 A CB -1.396 17.636 19.000 0.053 0.000 0.818 41 A HN 0.747 nan 8.150 nan 0.000 0.445 42 G N -0.452 108.418 108.800 0.117 0.000 2.418 42 G HA2 -0.227 3.735 3.960 0.003 0.000 0.217 42 G HA3 -0.227 3.735 3.960 0.003 0.000 0.217 42 G C 1.678 176.660 174.900 0.138 0.000 1.158 42 G CA 1.074 46.251 45.100 0.129 0.000 0.771 42 G HN 0.578 nan 8.290 nan 0.000 0.545 43 K N -0.904 119.571 120.400 0.124 0.000 2.097 43 K HA -0.051 4.271 4.320 0.003 0.000 0.205 43 K C 2.149 178.820 176.600 0.118 0.000 1.050 43 K CA 0.947 57.294 56.287 0.100 0.000 0.938 43 K CB -0.272 32.270 32.500 0.071 0.000 0.718 43 K HN 0.441 nan 8.250 nan 0.000 0.442 44 Y N 1.402 121.745 120.300 0.071 0.000 2.200 44 Y HA -0.170 4.382 4.550 0.003 0.000 0.290 44 Y C 1.993 177.957 175.900 0.107 0.000 1.137 44 Y CA 1.086 59.233 58.100 0.079 0.000 1.163 44 Y CB 0.078 38.576 38.460 0.063 0.000 0.988 44 Y HN -0.059 nan 8.280 nan 0.000 0.518 45 L N 0.105 121.512 121.223 0.306 0.000 2.046 45 L HA -0.259 4.082 4.340 0.003 0.000 0.208 45 L C 2.499 179.545 176.870 0.294 0.000 1.077 45 L CA 1.730 56.732 54.840 0.270 0.000 0.747 45 L CB -0.537 41.654 42.059 0.220 0.000 0.896 45 L HN 0.132 nan 8.230 nan 0.000 0.432 46 K N 0.467 120.985 120.400 0.198 0.000 2.026 46 K HA -0.258 4.064 4.320 0.003 0.000 0.208 46 K C 2.085 178.750 176.600 0.109 0.000 1.048 46 K CA 1.693 58.062 56.287 0.137 0.000 0.929 46 K CB -0.047 32.513 32.500 0.100 0.000 0.713 46 K HN 0.253 nan 8.250 nan 0.000 0.439 47 E N 0.356 120.606 120.200 0.083 0.000 2.118 47 E HA -0.186 4.165 4.350 0.003 0.000 0.195 47 E C 0.988 177.629 176.600 0.067 0.000 0.992 47 E CA 1.187 57.602 56.400 0.024 0.000 0.804 47 E CB 0.246 29.892 29.700 -0.091 0.000 0.741 47 E HN 0.110 nan 8.360 nan 0.000 0.458 48 K N 0.501 121.011 120.400 0.184 0.000 2.417 48 K HA 0.007 4.328 4.320 0.003 0.000 0.196 48 K C 0.313 176.997 176.600 0.140 0.000 1.023 48 K CA 0.158 56.590 56.287 0.242 0.000 1.122 48 K CB 0.002 32.818 32.500 0.527 0.000 0.850 48 K HN 0.133 nan 8.250 nan 0.000 0.521 49 N N 0.454 119.218 118.700 0.107 0.000 2.754 49 N HA -0.198 4.543 4.740 0.003 0.000 0.248 49 N C -1.198 174.257 175.510 -0.091 0.000 1.093 49 N CA 0.202 53.253 53.050 0.001 0.000 0.699 49 N CB -1.833 36.621 38.487 -0.054 0.000 1.016 49 N HN 0.085 nan 8.380 nan 0.000 0.552 50 F N 0.878 120.780 119.950 -0.080 0.000 2.472 50 F HA 0.267 4.796 4.527 0.003 0.000 0.364 50 F C 1.211 176.739 175.800 -0.453 0.000 1.090 50 F CA 0.098 57.949 58.000 -0.249 0.000 1.188 50 F CB 0.651 39.524 39.000 -0.212 0.000 1.105 50 F HN -0.183 nan 8.300 nan 0.000 0.536 51 K N 4.095 124.255 120.400 -0.401 0.000 2.166 51 K HA 0.611 4.933 4.320 0.003 0.000 0.245 51 K C -1.232 174.984 176.600 -0.639 0.000 0.967 51 K CA -0.788 55.274 56.287 -0.376 0.000 0.863 51 K CB 1.999 34.417 32.500 -0.137 0.000 1.107 51 K HN 0.310 nan 8.250 nan 0.000 0.436 52 F N 0.076 120.076 119.950 0.085 0.000 2.578 52 F HA 0.269 4.798 4.527 0.003 0.000 0.311 52 F C 0.961 176.770 175.800 0.015 0.000 1.094 52 F CA -0.823 57.210 58.000 0.056 0.000 0.923 52 F CB 1.822 40.844 39.000 0.037 0.000 1.230 52 F HN 0.445 nan 8.300 nan 0.000 0.450 53 D N 0.752 121.281 120.400 0.215 0.000 2.355 53 D HA 0.126 4.767 4.640 0.003 0.000 0.206 53 D C -0.255 176.071 176.300 0.044 0.000 1.010 53 D CA 0.944 55.010 54.000 0.111 0.000 0.875 53 D CB 1.706 42.564 40.800 0.096 0.000 0.966 53 D HN 0.200 nan 8.370 nan 0.000 0.512 54 V N 0.610 120.542 119.914 0.030 0.000 3.077 54 V HA 0.329 4.451 4.120 0.003 0.000 0.299 54 V C -1.782 174.193 176.094 -0.199 0.000 1.276 54 V CA -0.677 61.541 62.300 -0.137 0.000 0.993 54 V CB 2.628 34.300 31.823 -0.251 0.000 1.076 54 V HN -0.247 nan 8.190 nan 0.000 0.434 55 V N 6.369 126.107 119.914 -0.294 0.000 2.487 55 V HA 0.548 4.670 4.120 0.003 0.000 0.298 55 V C -1.206 174.689 176.094 -0.331 0.000 1.028 55 V CA -0.618 61.516 62.300 -0.277 0.000 0.860 55 V CB 1.638 33.340 31.823 -0.202 0.000 0.991 55 V HN 0.804 nan 8.190 nan 0.000 0.427 56 Y N 2.578 122.852 120.300 -0.044 0.000 2.330 56 Y HA 0.696 5.248 4.550 0.003 0.000 0.336 56 Y C 0.651 176.497 175.900 -0.091 0.000 1.036 56 Y CA -0.027 58.066 58.100 -0.012 0.000 1.125 56 Y CB 2.111 40.634 38.460 0.106 0.000 1.194 56 Y HN 0.669 nan 8.280 nan 0.000 0.469 57 T N 0.624 115.189 114.554 0.017 0.000 2.696 57 T HA 0.538 4.889 4.350 0.003 0.000 0.291 57 T C -0.329 174.279 174.700 -0.154 0.000 1.095 57 T CA -0.531 61.511 62.100 -0.097 0.000 1.026 57 T CB 0.709 69.491 68.868 -0.143 0.000 1.390 57 T HN 0.663 nan 8.240 nan 0.000 0.513 58 S N -0.052 115.549 115.700 -0.164 0.000 2.666 58 S HA 0.398 4.870 4.470 0.003 0.000 0.279 58 S C 1.266 175.768 174.600 -0.163 0.000 1.149 58 S CA 0.157 58.264 58.200 -0.156 0.000 1.020 58 S CB 0.467 63.658 63.200 -0.014 0.000 1.127 58 S HN 1.130 nan 8.310 nan 0.000 0.537 59 V N -1.568 118.250 119.914 -0.160 0.000 3.514 59 V HA 0.447 4.569 4.120 0.003 0.000 0.301 59 V C -0.035 175.939 176.094 -0.199 0.000 1.346 59 V CA -0.232 61.960 62.300 -0.179 0.000 1.156 59 V CB -1.327 30.389 31.823 -0.179 0.000 1.029 59 V HN 0.582 nan 8.190 nan 0.000 0.428 60 L N 1.853 122.976 121.223 -0.167 0.000 2.289 60 L HA 0.442 4.784 4.340 0.003 0.000 0.285 60 L C 1.631 178.371 176.870 -0.217 0.000 1.049 60 L CA -0.540 54.201 54.840 -0.164 0.000 0.804 60 L CB 1.742 43.745 42.059 -0.094 0.000 1.195 60 L HN 0.272 nan 8.230 nan 0.000 0.428 61 K N 3.704 123.953 120.400 -0.250 0.000 2.209 61 K HA -0.167 4.154 4.320 0.003 0.000 0.204 61 K C 1.697 178.100 176.600 -0.328 0.000 1.048 61 K CA 1.283 57.383 56.287 -0.311 0.000 0.940 61 K CB -0.078 32.261 32.500 -0.269 0.000 0.729 61 K HN 0.658 nan 8.250 nan 0.000 0.451 62 R N 0.579 120.884 120.500 -0.325 0.000 2.148 62 R HA 0.025 4.367 4.340 0.003 0.000 0.227 62 R C 2.123 178.148 176.300 -0.459 0.000 1.103 62 R CA 1.141 56.990 56.100 -0.419 0.000 0.983 62 R CB -0.381 29.568 30.300 -0.585 0.000 0.874 62 R HN 0.239 nan 8.270 nan 0.000 0.451 63 A N 1.755 124.321 122.820 -0.424 0.000 1.903 63 A HA 0.104 4.425 4.320 0.003 0.000 0.213 63 A C 2.210 179.601 177.584 -0.322 0.000 1.185 63 A CA 0.552 52.372 52.037 -0.362 0.000 0.628 63 A CB -0.244 18.493 19.000 -0.438 0.000 0.830 63 A HN 0.224 nan 8.150 nan 0.000 0.446 64 I N -0.640 119.694 120.570 -0.393 0.000 2.226 64 I HA -0.304 3.868 4.170 0.003 0.000 0.245 64 I C 2.598 178.284 176.117 -0.718 0.000 1.100 64 I CA 1.256 62.214 61.300 -0.569 0.000 1.374 64 I CB -0.386 37.197 38.000 -0.694 0.000 1.057 64 I HN 0.497 nan 8.210 nan 0.000 0.413 65 C N 0.643 119.611 119.300 -0.554 0.000 2.432 65 C HA -0.124 4.338 4.460 0.003 0.000 0.280 65 C C 2.993 177.911 174.990 -0.121 0.000 1.353 65 C CA 1.619 60.438 59.018 -0.332 0.000 1.766 65 C CB -1.197 26.409 27.740 -0.223 0.000 1.924 65 C HN 0.504 nan 8.230 nan 0.000 0.509 66 T N 0.757 115.225 114.554 -0.143 0.000 2.701 66 T HA -0.064 4.287 4.350 0.003 0.000 0.263 66 T C 2.186 176.872 174.700 -0.024 0.000 1.040 66 T CA 1.681 63.746 62.100 -0.058 0.000 1.147 66 T CB -0.569 68.264 68.868 -0.058 0.000 0.865 66 T HN 0.659 nan 8.240 nan 0.000 0.426 67 A N 0.788 123.567 122.820 -0.069 0.000 1.917 67 A HA -0.138 4.183 4.320 0.003 0.000 0.219 67 A C 2.091 179.774 177.584 0.166 0.000 1.182 67 A CA 1.508 53.541 52.037 -0.006 0.000 0.633 67 A CB -0.973 17.996 19.000 -0.053 0.000 0.819 67 A HN 0.578 nan 8.150 nan 0.000 0.448 68 W N 0.378 121.643 121.300 -0.059 0.000 2.407 68 W HA -0.032 4.629 4.660 0.003 0.000 0.305 68 W C 2.086 178.591 176.519 -0.024 0.000 1.196 68 W CA 0.822 58.141 57.345 -0.043 0.000 1.311 68 W CB -1.052 28.381 29.460 -0.044 0.000 1.135 68 W HN 0.354 nan 8.180 nan 0.000 0.514 69 N N 0.075 118.909 118.700 0.224 0.000 2.223 69 N HA -0.128 4.614 4.740 0.003 0.000 0.185 69 N C 1.766 177.337 175.510 0.100 0.000 1.016 69 N CA 1.451 54.579 53.050 0.130 0.000 0.863 69 N CB -0.681 37.863 38.487 0.094 0.000 0.983 69 N HN -0.024 nan 8.380 nan 0.000 0.429 70 V N 1.724 121.696 119.914 0.096 0.000 2.270 70 V HA -0.145 3.977 4.120 0.003 0.000 0.245 70 V C 2.460 178.618 176.094 0.107 0.000 1.043 70 V CA 1.106 63.462 62.300 0.092 0.000 1.014 70 V CB -0.512 31.350 31.823 0.066 0.000 0.645 70 V HN 0.211 nan 8.190 nan 0.000 0.447 71 L N -0.244 121.038 121.223 0.098 0.000 2.042 71 L HA -0.263 4.079 4.340 0.003 0.000 0.210 71 L C 2.581 179.487 176.870 0.059 0.000 1.076 71 L CA 2.011 56.899 54.840 0.079 0.000 0.749 71 L CB -0.600 41.485 42.059 0.043 0.000 0.893 71 L HN 0.327 nan 8.230 nan 0.000 0.432 72 K N -0.459 119.973 120.400 0.052 0.000 2.057 72 K HA -0.137 4.185 4.320 0.003 0.000 0.206 72 K C 2.005 178.633 176.600 0.048 0.000 1.050 72 K CA 1.769 58.075 56.287 0.032 0.000 0.935 72 K CB 0.027 32.543 32.500 0.026 0.000 0.715 72 K HN 0.210 nan 8.250 nan 0.000 0.439 73 T N 0.298 114.890 114.554 0.064 0.000 2.857 73 T HA -0.044 4.308 4.350 0.003 0.000 0.266 73 T C 1.720 176.465 174.700 0.076 0.000 1.048 73 T CA 1.131 63.271 62.100 0.067 0.000 1.139 73 T CB -0.114 68.799 68.868 0.074 0.000 0.874 73 T HN 0.319 nan 8.240 nan 0.000 0.455 74 A N 0.886 123.763 122.820 0.096 0.000 2.206 74 A HA 0.126 4.447 4.320 0.003 0.000 0.211 74 A C 0.918 178.557 177.584 0.092 0.000 1.158 74 A CA 0.535 52.638 52.037 0.110 0.000 0.761 74 A CB -0.347 18.748 19.000 0.159 0.000 0.801 74 A HN 0.393 nan 8.150 nan 0.000 0.473 75 D N -1.669 118.776 120.400 0.076 0.000 2.716 75 D HA -0.135 4.506 4.640 0.003 0.000 0.239 75 D C -0.231 176.130 176.300 0.103 0.000 1.125 75 D CA 0.713 54.757 54.000 0.073 0.000 0.681 75 D CB -1.514 39.324 40.800 0.064 0.000 1.070 75 D HN 0.461 nan 8.370 nan 0.000 0.432 76 L N 0.562 121.831 121.223 0.078 0.000 3.186 76 L HA 0.253 4.594 4.340 0.003 0.000 0.292 76 L C 1.898 178.709 176.870 -0.098 0.000 1.303 76 L CA -0.483 54.368 54.840 0.017 0.000 0.940 76 L CB 0.321 42.395 42.059 0.024 0.000 1.358 76 L HN 0.060 nan 8.230 nan 0.000 0.581 77 L N 0.321 121.541 121.223 -0.005 0.000 2.362 77 L HA -0.163 4.178 4.340 0.003 0.000 0.219 77 L C 2.681 179.516 176.870 -0.059 0.000 1.134 77 L CA 0.901 55.709 54.840 -0.053 0.000 0.807 77 L CB -0.550 41.481 42.059 -0.046 0.000 0.927 77 L HN 0.640 nan 8.230 nan 0.000 0.447 78 H N -0.981 118.079 119.070 -0.017 0.000 2.546 78 H HA 0.065 4.623 4.556 0.003 0.000 0.277 78 H C 0.713 176.039 175.328 -0.004 0.000 1.004 78 H CA 0.081 56.120 56.048 -0.015 0.000 1.231 78 H CB -0.724 29.034 29.762 -0.006 0.000 1.382 78 H HN 0.122 nan 8.280 nan 0.000 0.580 79 V N 5.167 124.812 119.914 -0.449 0.000 2.572 79 V HA 0.096 4.218 4.120 0.003 0.000 0.291 79 V C -1.681 174.342 176.094 -0.119 0.000 1.039 79 V CA -1.253 60.878 62.300 -0.283 0.000 1.055 79 V CB 1.169 32.846 31.823 -0.243 0.000 0.969 79 V HN 0.306 nan 8.190 nan 0.000 0.482 80 P HA 0.163 nan 4.420 nan 0.000 0.268 80 P C -0.761 176.479 177.300 -0.100 0.000 1.205 80 P CA -0.000 63.059 63.100 -0.068 0.000 0.771 80 P CB 0.765 32.429 31.700 -0.060 0.000 0.858 81 V N 3.926 123.807 119.914 -0.056 0.000 2.398 81 V HA 0.243 4.365 4.120 0.003 0.000 0.286 81 V C 0.295 176.349 176.094 -0.065 0.000 1.026 81 V CA -0.649 61.617 62.300 -0.055 0.000 0.868 81 V CB 1.954 33.822 31.823 0.076 0.000 0.982 81 V HN 0.253 nan 8.190 nan 0.000 0.443 82 V N 5.543 125.381 119.914 -0.127 0.000 2.384 82 V HA 0.438 4.560 4.120 0.003 0.000 0.287 82 V C -0.062 176.055 176.094 0.038 0.000 1.020 82 V CA -0.886 61.401 62.300 -0.022 0.000 0.850 82 V CB 1.552 33.388 31.823 0.022 0.000 0.987 82 V HN 0.832 nan 8.190 nan 0.000 0.436 83 K N 2.560 122.959 120.400 -0.002 0.000 2.185 83 K HA 0.694 5.016 4.320 0.003 0.000 0.269 83 K C -0.359 176.177 176.600 -0.107 0.000 0.987 83 K CA -0.331 55.915 56.287 -0.069 0.000 0.865 83 K CB 1.959 34.412 32.500 -0.077 0.000 1.090 83 K HN 0.672 nan 8.250 nan 0.000 0.450 84 T N 1.979 116.388 114.554 -0.241 0.000 2.952 84 T HA 0.176 4.527 4.350 0.003 0.000 0.305 84 T C 0.612 175.108 174.700 -0.340 0.000 1.064 84 T CA -0.854 61.026 62.100 -0.366 0.000 1.008 84 T CB 0.452 68.799 68.868 -0.869 0.000 1.078 84 T HN 0.789 nan 8.240 nan 0.000 0.459 85 W N 5.159 126.337 121.300 -0.204 0.000 2.350 85 W HA -0.096 4.565 4.660 0.001 0.000 0.289 85 W C 1.202 177.563 176.519 -0.263 0.000 1.215 85 W CA 0.471 57.682 57.345 -0.223 0.000 1.236 85 W CB -0.673 28.759 29.460 -0.046 0.000 1.130 85 W HN 0.699 nan 8.180 nan 0.000 0.541 86 R N 0.980 120.796 120.500 -1.140 0.000 2.211 86 R HA -0.088 4.253 4.340 0.003 0.000 0.240 86 R C 2.098 178.090 176.300 -0.513 0.000 1.144 86 R CA 1.436 56.936 56.100 -1.000 0.000 0.992 86 R CB -0.443 29.228 30.300 -1.047 0.000 0.869 86 R HN 0.311 nan 8.270 nan 0.000 0.462 87 L N 0.805 121.735 121.223 -0.488 0.000 2.628 87 L HA 0.084 4.425 4.340 0.003 0.000 0.229 87 L C -0.117 176.690 176.870 -0.104 0.000 1.137 87 L CA -0.461 54.215 54.840 -0.273 0.000 0.909 87 L CB -0.159 41.718 42.059 -0.303 0.000 1.137 87 L HN 0.048 nan 8.230 nan 0.000 0.470 88 N N 1.266 119.838 118.700 -0.213 0.000 2.374 88 N HA -0.047 4.695 4.740 0.003 0.000 0.241 88 N C 0.327 175.681 175.510 -0.260 0.000 1.262 88 N CA 0.142 52.974 53.050 -0.363 0.000 0.880 88 N CB 0.342 38.282 38.487 -0.911 0.000 1.105 88 N HN 0.044 nan 8.380 nan 0.000 0.438 89 E N 0.735 120.562 120.200 -0.623 0.000 2.458 89 E HA -0.133 4.219 4.350 0.003 0.000 0.264 89 E C -0.123 176.540 176.600 0.106 0.000 1.097 89 E CA -0.012 56.197 56.400 -0.318 0.000 0.973 89 E CB 0.467 29.896 29.700 -0.451 0.000 0.963 89 E HN 0.337 nan 8.360 nan 0.000 0.451 90 R N 2.991 123.573 120.500 0.137 0.000 2.484 90 R HA -0.056 4.286 4.340 0.003 0.000 0.293 90 R C -0.101 176.342 176.300 0.238 0.000 1.023 90 R CA -0.180 56.036 56.100 0.193 0.000 1.037 90 R CB 0.174 30.536 30.300 0.103 0.000 0.951 90 R HN 0.609 nan 8.270 nan 0.000 0.418 91 H N 4.231 123.369 119.070 0.113 0.000 2.764 91 H HA 0.021 4.579 4.556 0.003 0.000 0.341 91 H C -0.191 175.081 175.328 -0.094 0.000 1.072 91 H CA 0.235 56.218 56.048 -0.109 0.000 1.444 91 H CB 0.866 30.284 29.762 -0.574 0.000 1.458 91 H HN 0.714 nan 8.280 nan 0.000 0.572 92 C N 5.015 124.148 119.300 -0.279 0.000 2.668 92 C HA 0.261 4.723 4.460 0.003 0.000 0.301 92 C C 1.585 176.458 174.990 -0.194 0.000 1.351 92 C CA 0.192 59.100 59.018 -0.183 0.000 1.757 92 C CB -1.394 26.274 27.740 -0.119 0.000 2.179 92 C HN 1.094 nan 8.230 nan 0.000 0.586 93 G N 2.304 111.105 108.800 0.002 0.000 2.594 93 G HA2 -0.361 3.600 3.960 0.003 0.000 0.297 93 G HA3 -0.361 3.600 3.960 0.003 0.000 0.297 93 G C 1.209 176.104 174.900 -0.008 0.000 1.273 93 G CA 0.776 45.899 45.100 0.038 0.000 0.974 93 G HN 0.931 nan 8.290 nan 0.000 0.552 94 S N 0.013 115.675 115.700 -0.063 0.000 2.603 94 S HA 0.195 4.666 4.470 0.003 0.000 0.229 94 S C 2.284 176.882 174.600 -0.004 0.000 0.972 94 S CA 1.429 59.623 58.200 -0.011 0.000 0.935 94 S CB -0.106 63.086 63.200 -0.014 0.000 0.769 94 S HN 0.672 nan 8.310 nan 0.000 0.536 95 L N 0.320 121.490 121.223 -0.088 0.000 2.313 95 L HA 0.065 4.407 4.340 0.003 0.000 0.214 95 L C 1.078 178.003 176.870 0.093 0.000 1.119 95 L CA 0.389 55.197 54.840 -0.053 0.000 0.809 95 L CB -0.646 41.186 42.059 -0.379 0.000 0.933 95 L HN 0.357 nan 8.230 nan 0.000 0.449 96 Q N 0.625 120.469 119.800 0.072 0.000 2.247 96 Q HA 0.136 4.478 4.340 0.003 0.000 0.288 96 Q C 1.146 177.288 176.000 0.236 0.000 1.079 96 Q CA 0.837 56.749 55.803 0.181 0.000 0.932 96 Q CB 0.390 29.176 28.738 0.082 0.000 1.133 96 Q HN 0.433 nan 8.270 nan 0.000 0.377 97 G N 2.196 111.163 108.800 0.279 0.000 2.254 97 G HA2 -0.244 3.718 3.960 0.003 0.000 0.225 97 G HA3 -0.244 3.718 3.960 0.003 0.000 0.225 97 G C 0.047 174.875 174.900 -0.120 0.000 1.003 97 G CA -0.476 44.654 45.100 0.049 0.000 0.622 97 G HN 0.469 nan 8.290 nan 0.000 0.507 98 L N 1.884 123.135 121.223 0.047 0.000 2.350 98 L HA 0.494 4.836 4.340 0.003 0.000 0.275 98 L C 0.669 177.570 176.870 0.053 0.000 1.099 98 L CA -0.706 54.170 54.840 0.060 0.000 0.808 98 L CB 1.015 43.171 42.059 0.161 0.000 1.149 98 L HN 0.517 nan 8.230 nan 0.000 0.442 99 N N 0.898 119.577 118.700 -0.034 0.000 2.493 99 N HA 0.171 4.912 4.740 0.003 0.000 0.275 99 N C 0.167 175.665 175.510 -0.020 0.000 1.186 99 N CA -0.683 52.305 53.050 -0.103 0.000 0.978 99 N CB 0.950 39.354 38.487 -0.137 0.000 1.184 99 N HN 0.425 nan 8.380 nan 0.000 0.487 100 K N 0.047 120.359 120.400 -0.148 0.000 2.155 100 K HA -0.105 4.217 4.320 0.003 0.000 0.203 100 K C 1.622 178.256 176.600 0.056 0.000 1.052 100 K CA 1.406 57.651 56.287 -0.070 0.000 0.948 100 K CB -0.172 32.173 32.500 -0.259 0.000 0.728 100 K HN 0.753 nan 8.250 nan 0.000 0.448 101 S N 1.477 117.181 115.700 0.007 0.000 2.371 101 S HA -0.125 4.347 4.470 0.003 0.000 0.224 101 S C 1.893 176.517 174.600 0.040 0.000 1.029 101 S CA 0.766 58.978 58.200 0.020 0.000 0.978 101 S CB -0.246 62.950 63.200 -0.007 0.000 0.833 101 S HN 0.265 nan 8.310 nan 0.000 0.466 102 E N 0.635 120.857 120.200 0.035 0.000 2.118 102 E HA -0.131 4.221 4.350 0.003 0.000 0.195 102 E C 2.127 178.772 176.600 0.074 0.000 0.992 102 E CA 1.461 57.883 56.400 0.037 0.000 0.804 102 E CB -0.333 29.381 29.700 0.024 0.000 0.741 102 E HN 0.560 nan 8.360 nan 0.000 0.458 103 T N -0.261 114.393 114.554 0.166 0.000 2.904 103 T HA -0.041 4.310 4.350 0.003 0.000 0.267 103 T C 1.766 176.609 174.700 0.239 0.000 1.059 103 T CA 1.021 63.283 62.100 0.270 0.000 1.137 103 T CB -0.054 69.102 68.868 0.481 0.000 0.879 103 T HN 0.237 nan 8.240 nan 0.000 0.467 104 A N 1.083 124.007 122.820 0.173 0.000 1.902 104 A HA -0.041 4.280 4.320 0.003 0.000 0.217 104 A C 2.234 179.855 177.584 0.062 0.000 1.181 104 A CA 1.707 53.815 52.037 0.118 0.000 0.623 104 A CB -0.424 18.625 19.000 0.083 0.000 0.818 104 A HN 0.407 nan 8.150 nan 0.000 0.443 105 K N 0.022 120.441 120.400 0.031 0.000 2.097 105 K HA -0.089 4.233 4.320 0.003 0.000 0.206 105 K C 2.070 178.642 176.600 -0.047 0.000 1.049 105 K CA 1.723 58.006 56.287 -0.007 0.000 0.933 105 K CB -0.145 32.346 32.500 -0.015 0.000 0.717 105 K HN 0.541 nan 8.250 nan 0.000 0.442 106 K N -0.993 119.345 120.400 -0.103 0.000 2.044 106 K HA -0.068 4.253 4.320 0.003 0.000 0.204 106 K C 1.279 177.705 176.600 -0.289 0.000 1.049 106 K CA 1.312 57.429 56.287 -0.284 0.000 0.945 106 K CB 0.076 32.259 32.500 -0.529 0.000 0.724 106 K HN 0.116 nan 8.250 nan 0.000 0.440 107 Y N -0.609 119.734 120.300 0.072 0.000 2.481 107 Y HA 0.289 4.841 4.550 0.003 0.000 0.258 107 Y C 0.616 176.490 175.900 -0.043 0.000 1.103 107 Y CA 0.315 58.444 58.100 0.048 0.000 1.287 107 Y CB 1.060 39.599 38.460 0.132 0.000 1.108 107 Y HN 0.254 nan 8.280 nan 0.000 0.529 108 G N 0.885 109.742 108.800 0.095 0.000 2.785 108 G HA2 -0.220 3.742 3.960 0.003 0.000 0.686 108 G HA3 -0.220 3.742 3.960 0.003 0.000 0.686 108 G C 0.282 175.182 174.900 0.001 0.000 1.155 108 G CA -0.086 45.028 45.100 0.023 0.000 0.760 108 G HN 0.268 nan 8.290 nan 0.000 0.624 109 E N 0.069 120.269 120.200 -0.000 0.000 2.150 109 E HA -0.112 4.240 4.350 0.003 0.000 0.193 109 E C 2.074 178.650 176.600 -0.040 0.000 0.985 109 E CA 1.378 57.780 56.400 0.004 0.000 0.814 109 E CB 0.047 29.754 29.700 0.012 0.000 0.752 109 E HN 0.559 nan 8.360 nan 0.000 0.466 110 E N 0.349 120.508 120.200 -0.069 0.000 2.107 110 E HA -0.196 4.156 4.350 0.003 0.000 0.191 110 E C 1.988 178.470 176.600 -0.196 0.000 0.982 110 E CA 0.813 57.154 56.400 -0.098 0.000 0.809 110 E CB -0.165 29.487 29.700 -0.079 0.000 0.756 110 E HN 0.219 nan 8.360 nan 0.000 0.459 111 Q N 0.845 120.474 119.800 -0.285 0.000 2.119 111 Q HA -0.072 4.270 4.340 0.003 0.000 0.201 111 Q C 2.089 177.566 176.000 -0.872 0.000 0.972 111 Q CA 0.928 56.371 55.803 -0.601 0.000 0.847 111 Q CB -0.108 28.261 28.738 -0.615 0.000 0.903 111 Q HN 0.066 nan 8.270 nan 0.000 0.433 112 V N 0.544 120.195 119.914 -0.439 0.000 2.427 112 V HA -0.229 3.893 4.120 0.003 0.000 0.248 112 V C 2.093 178.163 176.094 -0.041 0.000 1.051 112 V CA 1.935 64.145 62.300 -0.149 0.000 1.048 112 V CB -0.448 31.446 31.823 0.119 0.000 0.666 112 V HN 0.345 nan 8.190 nan 0.000 0.456 113 K N -0.110 120.253 120.400 -0.061 0.000 2.032 113 K HA -0.149 4.173 4.320 0.003 0.000 0.209 113 K C 2.059 178.644 176.600 -0.025 0.000 1.048 113 K CA 1.711 57.993 56.287 -0.008 0.000 0.927 113 K CB -0.343 32.146 32.500 -0.018 0.000 0.712 113 K HN 0.383 nan 8.250 nan 0.000 0.441 114 I N -0.204 120.285 120.570 -0.136 0.000 2.208 114 I HA -0.295 3.876 4.170 0.003 0.000 0.245 114 I C 2.008 178.137 176.117 0.020 0.000 1.097 114 I CA 1.154 62.385 61.300 -0.114 0.000 1.363 114 I CB -0.294 37.561 38.000 -0.242 0.000 1.051 114 I HN 0.337 nan 8.210 nan 0.000 0.413 115 W N 1.027 122.304 121.300 -0.039 0.000 2.467 115 W HA -0.030 4.631 4.660 0.001 0.000 0.275 115 W C 2.694 179.190 176.519 -0.038 0.000 1.239 115 W CA 0.589 57.889 57.345 -0.074 0.000 1.266 115 W CB -0.870 28.496 29.460 -0.156 0.000 1.112 115 W HN 0.139 nan 8.180 nan 0.000 0.576 116 R N -0.154 120.474 120.500 0.215 0.000 2.100 116 R HA 0.013 4.355 4.340 0.003 0.000 0.220 116 R C 2.089 178.472 176.300 0.139 0.000 1.091 116 R CA 0.928 57.140 56.100 0.186 0.000 0.986 116 R CB -0.067 30.362 30.300 0.214 0.000 0.888 116 R HN 0.052 nan 8.270 nan 0.000 0.444 117 R N -0.024 120.544 120.500 0.113 0.000 2.373 117 R HA 0.129 4.470 4.340 0.003 0.000 0.221 117 R C 0.797 177.158 176.300 0.102 0.000 0.893 117 R CA 0.124 56.281 56.100 0.096 0.000 1.049 117 R CB 0.816 31.159 30.300 0.072 0.000 1.119 117 R HN 0.081 nan 8.270 nan 0.000 0.535 118 S N -0.680 115.083 115.700 0.106 0.000 2.634 118 S HA 0.005 4.477 4.470 0.003 0.000 0.261 118 S C 0.734 175.429 174.600 0.159 0.000 1.271 118 S CA -0.479 57.795 58.200 0.123 0.000 0.985 118 S CB 0.779 64.044 63.200 0.109 0.000 0.968 118 S HN 0.238 nan 8.310 nan 0.000 0.568 119 Y N 0.905 121.233 120.300 0.047 0.000 2.389 119 Y HA 0.132 4.683 4.550 0.001 0.000 0.292 119 Y C 1.252 177.178 175.900 0.045 0.000 1.117 119 Y CA 1.581 59.706 58.100 0.042 0.000 1.195 119 Y CB 0.100 38.580 38.460 0.033 0.000 1.076 119 Y HN 0.856 nan 8.280 nan 0.000 0.548 120 D N -1.074 119.358 120.400 0.055 0.000 2.540 120 D HA 0.167 4.808 4.640 0.003 0.000 0.229 120 D C -0.515 175.797 176.300 0.021 0.000 1.250 120 D CA 0.167 54.162 54.000 -0.008 0.000 0.817 120 D CB -0.787 40.076 40.800 0.104 0.000 1.060 120 D HN 0.247 nan 8.370 nan 0.000 0.508 121 I N 2.182 122.785 120.570 0.056 0.000 2.390 121 I HA 0.333 4.504 4.170 0.003 0.000 0.283 121 I C -2.438 173.742 176.117 0.106 0.000 1.016 121 I CA -2.042 59.319 61.300 0.101 0.000 1.151 121 I CB 2.031 40.127 38.000 0.161 0.000 1.293 121 I HN -0.218 nan 8.210 nan 0.000 0.458 122 P HA 0.378 nan 4.420 nan 0.000 0.279 122 P C -2.688 174.329 177.300 -0.471 0.000 1.252 122 P CA -1.876 61.134 63.100 -0.150 0.000 0.811 122 P CB 0.428 32.036 31.700 -0.153 0.000 1.035 123 P HA 0.248 nan 4.420 nan 0.000 0.274 123 P C -2.523 174.164 177.300 -1.023 0.000 1.260 123 P CA -1.730 60.455 63.100 -1.524 0.000 0.793 123 P CB -1.491 29.610 31.700 -0.997 0.000 1.048 124 P HA 0.040 nan 4.420 nan 0.000 0.265 124 P C -0.114 176.978 177.300 -0.346 0.000 1.193 124 P CA 0.294 63.044 63.100 -0.584 0.000 0.765 124 P CB 0.034 31.428 31.700 -0.510 0.000 0.823 125 K N 3.714 123.973 120.400 -0.235 0.000 2.218 125 K HA 0.306 4.627 4.320 0.003 0.000 0.276 125 K C -0.290 176.245 176.600 -0.109 0.000 1.022 125 K CA -0.691 55.507 56.287 -0.147 0.000 0.946 125 K CB 0.412 32.825 32.500 -0.145 0.000 1.000 125 K HN 0.292 nan 8.250 nan 0.000 0.468 126 L N 1.988 123.207 121.223 -0.007 0.000 2.467 126 L HA 0.024 4.365 4.340 0.003 0.000 0.270 126 L C 0.847 177.645 176.870 -0.119 0.000 1.205 126 L CA -0.084 54.775 54.840 0.031 0.000 0.828 126 L CB 0.273 42.450 42.059 0.197 0.000 1.101 126 L HN 0.798 nan 8.230 nan 0.000 0.479 127 D N 1.363 121.691 120.400 -0.121 0.000 2.313 127 D HA -0.008 4.633 4.640 0.003 0.000 0.247 127 D C 0.718 176.872 176.300 -0.244 0.000 1.094 127 D CA -0.189 53.663 54.000 -0.246 0.000 0.925 127 D CB 1.403 42.118 40.800 -0.142 0.000 1.188 127 D HN 0.447 nan 8.370 nan 0.000 0.430 128 K N 1.513 121.648 120.400 -0.441 0.000 2.147 128 K HA -0.180 4.142 4.320 0.003 0.000 0.205 128 K C 1.100 177.674 176.600 -0.043 0.000 1.049 128 K CA 1.420 57.428 56.287 -0.466 0.000 0.936 128 K CB 0.178 32.355 32.500 -0.537 0.000 0.722 128 K HN 0.284 nan 8.250 nan 0.000 0.446 129 E N 1.035 121.242 120.200 0.011 0.000 2.481 129 E HA -0.022 4.329 4.350 0.003 0.000 0.195 129 E C -0.217 176.469 176.600 0.144 0.000 1.047 129 E CA 0.158 56.626 56.400 0.115 0.000 0.867 129 E CB 0.094 29.804 29.700 0.017 0.000 0.858 129 E HN 0.272 nan 8.360 nan 0.000 0.513 130 D N 0.352 120.851 120.400 0.166 0.000 2.382 130 D HA -0.050 4.592 4.640 0.003 0.000 0.245 130 D C 0.895 177.363 176.300 0.281 0.000 1.120 130 D CA 0.051 54.156 54.000 0.174 0.000 0.890 130 D CB 0.783 41.674 40.800 0.151 0.000 1.201 130 D HN -0.088 nan 8.370 nan 0.000 0.433 131 N N 2.950 121.758 118.700 0.179 0.000 2.272 131 N HA -0.144 4.598 4.740 0.003 0.000 0.185 131 N C 1.275 176.936 175.510 0.252 0.000 1.014 131 N CA 0.937 54.088 53.050 0.169 0.000 0.870 131 N CB 0.105 38.652 38.487 0.100 0.000 0.975 131 N HN 0.445 nan 8.380 nan 0.000 0.433 132 R N -1.673 118.983 120.500 0.260 0.000 2.299 132 R HA -0.005 4.337 4.340 0.003 0.000 0.197 132 R C 0.012 176.496 176.300 0.306 0.000 0.971 132 R CA -0.337 55.914 56.100 0.252 0.000 1.030 132 R CB -0.049 30.380 30.300 0.215 0.000 0.932 132 R HN 0.178 nan 8.270 nan 0.000 0.477 133 W N 3.511 124.904 121.300 0.155 0.000 2.469 133 W HA 0.103 4.765 4.660 0.002 0.000 0.321 133 W C -1.994 174.487 176.519 -0.062 0.000 1.415 133 W CA -2.510 54.837 57.345 0.003 0.000 1.308 133 W CB 0.767 30.222 29.460 -0.009 0.000 1.368 133 W HN -0.082 nan 8.180 nan 0.000 0.546 134 P HA -0.184 nan 4.420 nan 0.000 0.218 134 P C 1.699 178.514 177.300 -0.809 0.000 1.146 134 P CA 2.503 65.283 63.100 -0.533 0.000 0.820 134 P CB -0.050 31.212 31.700 -0.729 0.000 0.778 135 G N -1.103 106.570 108.800 -1.878 0.000 2.501 135 G HA2 -0.232 3.730 3.960 0.003 0.000 0.220 135 G HA3 -0.232 3.730 3.960 0.003 0.000 0.220 135 G C 1.176 175.543 174.900 -0.889 0.000 1.114 135 G CA 0.636 44.627 45.100 -1.848 0.000 0.757 135 G HN 0.380 nan 8.290 nan 0.000 0.559 136 H N -0.640 118.222 119.070 -0.347 0.000 2.539 136 H HA 0.107 4.665 4.556 0.003 0.000 0.269 136 H C 0.355 175.661 175.328 -0.037 0.000 0.980 136 H CA -0.123 55.894 56.048 -0.052 0.000 1.152 136 H CB 0.299 30.116 29.762 0.092 0.000 1.407 136 H HN 0.214 nan 8.280 nan 0.000 0.564 137 N N 1.670 120.390 118.700 0.034 0.000 2.419 137 N HA -0.001 4.741 4.740 0.003 0.000 0.264 137 N C 1.486 176.997 175.510 0.002 0.000 1.031 137 N CA -0.082 53.006 53.050 0.064 0.000 0.951 137 N CB 1.818 40.403 38.487 0.163 0.000 1.101 137 N HN -0.019 nan 8.380 nan 0.000 0.488 138 V N 2.289 122.182 119.914 -0.034 0.000 2.720 138 V HA -0.122 4.000 4.120 0.003 0.000 0.256 138 V C 1.860 177.870 176.094 -0.140 0.000 1.082 138 V CA 1.137 63.398 62.300 -0.064 0.000 1.101 138 V CB -0.748 31.047 31.823 -0.047 0.000 0.693 138 V HN 0.410 nan 8.190 nan 0.000 0.479 139 V N -0.025 119.738 119.914 -0.252 0.000 2.453 139 V HA -0.249 3.873 4.120 0.003 0.000 0.252 139 V C 2.043 177.786 176.094 -0.584 0.000 1.068 139 V CA 2.288 64.300 62.300 -0.479 0.000 1.070 139 V CB -1.036 30.345 31.823 -0.738 0.000 0.664 139 V HN 0.720 nan 8.190 nan 0.000 0.461 140 Y N 0.075 120.304 120.300 -0.118 0.000 2.658 140 Y HA 0.192 4.744 4.550 0.004 0.000 0.276 140 Y C 1.911 177.705 175.900 -0.175 0.000 1.167 140 Y CA -0.462 57.535 58.100 -0.172 0.000 1.230 140 Y CB -0.616 37.698 38.460 -0.243 0.000 1.144 140 Y HN 0.342 nan 8.280 nan 0.000 0.529 141 K N -0.540 119.832 120.400 -0.046 0.000 2.209 141 K HA -0.139 4.182 4.320 0.003 0.000 0.204 141 K C 0.741 177.321 176.600 -0.034 0.000 1.048 141 K CA 1.733 57.993 56.287 -0.045 0.000 0.940 141 K CB -0.048 32.428 32.500 -0.040 0.000 0.729 141 K HN 0.118 nan 8.250 nan 0.000 0.451 142 N N 0.860 119.547 118.700 -0.022 0.000 2.336 142 N HA 0.045 4.786 4.740 0.003 0.000 0.189 142 N C -0.562 174.949 175.510 0.002 0.000 1.113 142 N CA 0.202 53.252 53.050 0.000 0.000 0.858 142 N CB 0.601 39.100 38.487 0.020 0.000 0.970 142 N HN -0.009 nan 8.380 nan 0.000 0.471 143 V N 2.846 122.733 119.914 -0.044 0.000 2.427 143 V HA 0.299 4.420 4.120 0.003 0.000 0.286 143 V C -2.077 173.920 176.094 -0.161 0.000 1.034 143 V CA -1.785 60.439 62.300 -0.127 0.000 0.893 143 V CB 1.533 33.153 31.823 -0.338 0.000 0.982 143 V HN -0.073 nan 8.190 nan 0.000 0.452 144 P HA 0.136 nan 4.420 nan 0.000 0.265 144 P C 0.591 177.780 177.300 -0.185 0.000 1.193 144 P CA -0.042 62.993 63.100 -0.109 0.000 0.765 144 P CB 0.561 32.229 31.700 -0.054 0.000 0.823 145 K N 1.510 121.827 120.400 -0.139 0.000 2.103 145 K HA -0.174 4.147 4.320 0.003 0.000 0.207 145 K C 1.156 177.690 176.600 -0.110 0.000 1.048 145 K CA 1.475 57.667 56.287 -0.159 0.000 0.930 145 K CB -0.225 32.290 32.500 0.024 0.000 0.716 145 K HN 0.460 nan 8.250 nan 0.000 0.444 146 D N 0.617 120.980 120.400 -0.061 0.000 2.221 146 D HA -0.127 4.515 4.640 0.003 0.000 0.204 146 D C 1.605 177.827 176.300 -0.130 0.000 0.982 146 D CA 1.060 55.028 54.000 -0.053 0.000 0.857 146 D CB -0.090 40.703 40.800 -0.013 0.000 0.934 146 D HN 0.230 nan 8.370 nan 0.000 0.475 147 A N -0.040 122.660 122.820 -0.200 0.000 2.168 147 A HA 0.024 4.345 4.320 0.003 0.000 0.215 147 A C 1.007 178.313 177.584 -0.462 0.000 1.152 147 A CA 0.242 52.112 52.037 -0.277 0.000 0.716 147 A CB -0.270 18.507 19.000 -0.372 0.000 0.794 147 A HN 0.178 nan 8.150 nan 0.000 0.465 148 L N 1.855 122.768 121.223 -0.518 0.000 2.265 148 L HA 0.328 4.670 4.340 0.003 0.000 0.288 148 L C -2.285 174.162 176.870 -0.704 0.000 1.058 148 L CA -2.098 52.317 54.840 -0.709 0.000 0.809 148 L CB 1.261 42.801 42.059 -0.865 0.000 1.179 148 L HN 0.076 nan 8.230 nan 0.000 0.429 149 P HA 0.162 nan 4.420 nan 0.000 0.282 149 P C -0.089 176.656 177.300 -0.925 0.000 1.249 149 P CA -0.328 62.292 63.100 -0.800 0.000 0.806 149 P CB 0.844 32.070 31.700 -0.790 0.000 0.984 150 F N -0.127 119.589 119.950 -0.390 0.000 2.664 150 F HA 0.178 4.706 4.527 0.001 0.000 0.296 150 F C 1.581 177.148 175.800 -0.388 0.000 1.125 150 F CA 0.726 58.520 58.000 -0.344 0.000 1.444 150 F CB 0.160 38.991 39.000 -0.282 0.000 1.114 150 F HN 0.292 nan 8.300 nan 0.000 0.576 151 T N -0.883 113.515 114.554 -0.260 0.000 2.770 151 T HA 0.367 4.718 4.350 0.003 0.000 0.323 151 T C -1.854 172.755 174.700 -0.152 0.000 1.683 151 T CA -0.660 61.365 62.100 -0.124 0.000 1.024 151 T CB 1.432 70.232 68.868 -0.113 0.000 1.557 151 T HN 0.030 nan 8.240 nan 0.000 0.494 152 E N 0.751 120.904 120.200 -0.077 0.000 2.331 152 E HA 0.527 4.878 4.350 0.003 0.000 0.275 152 E C -0.649 175.909 176.600 -0.069 0.000 0.895 152 E CA -0.947 55.413 56.400 -0.067 0.000 0.753 152 E CB 1.699 31.392 29.700 -0.012 0.000 1.216 152 E HN 0.921 nan 8.360 nan 0.000 0.434 153 C N 0.745 119.994 119.300 -0.085 0.000 2.325 153 C HA 0.435 4.897 4.460 0.003 0.000 0.370 153 C C 1.765 176.670 174.990 -0.142 0.000 1.217 153 C CA -0.818 58.139 59.018 -0.103 0.000 2.254 153 C CB 0.039 27.706 27.740 -0.121 0.000 2.282 153 C HN 0.939 nan 8.230 nan 0.000 0.564 154 L N 1.239 122.347 121.223 -0.192 0.000 2.127 154 L HA -0.098 4.244 4.340 0.003 0.000 0.211 154 L C 2.608 179.243 176.870 -0.391 0.000 1.089 154 L CA 1.977 56.685 54.840 -0.220 0.000 0.757 154 L CB -1.067 40.899 42.059 -0.155 0.000 0.899 154 L HN 0.944 nan 8.230 nan 0.000 0.434 155 K N -0.731 119.240 120.400 -0.715 0.000 2.063 155 K HA -0.204 4.117 4.320 0.003 0.000 0.208 155 K C 1.717 178.202 176.600 -0.192 0.000 1.048 155 K CA 1.801 57.727 56.287 -0.602 0.000 0.928 155 K CB -0.129 32.052 32.500 -0.532 0.000 0.713 155 K HN 0.418 nan 8.250 nan 0.000 0.442 156 D N -0.125 120.192 120.400 -0.139 0.000 2.097 156 D HA -0.127 4.514 4.640 0.003 0.000 0.195 156 D C 1.849 178.149 176.300 -0.000 0.000 0.989 156 D CA 1.600 55.574 54.000 -0.044 0.000 0.827 156 D CB -0.508 40.269 40.800 -0.038 0.000 0.966 156 D HN 0.266 nan 8.370 nan 0.000 0.456 157 T N 1.028 115.579 114.554 -0.004 0.000 2.720 157 T HA -0.106 4.246 4.350 0.003 0.000 0.268 157 T C 2.295 177.004 174.700 0.015 0.000 1.037 157 T CA 0.756 62.878 62.100 0.037 0.000 1.144 157 T CB -0.376 68.516 68.868 0.041 0.000 0.864 157 T HN -0.026 nan 8.240 nan 0.000 0.444 158 V N 1.488 121.399 119.914 -0.004 0.000 2.295 158 V HA -0.181 3.940 4.120 0.003 0.000 0.246 158 V C 2.467 178.572 176.094 0.019 0.000 1.049 158 V CA 1.742 64.053 62.300 0.018 0.000 1.024 158 V CB -0.573 31.296 31.823 0.077 0.000 0.648 158 V HN 0.551 nan 8.190 nan 0.000 0.447 159 E N 0.037 120.256 120.200 0.031 0.000 2.204 159 E HA -0.220 4.131 4.350 0.003 0.000 0.194 159 E C 2.311 178.940 176.600 0.049 0.000 0.989 159 E CA 1.167 57.595 56.400 0.048 0.000 0.824 159 E CB -0.115 29.617 29.700 0.053 0.000 0.756 159 E HN 0.702 nan 8.360 nan 0.000 0.477 160 R N -0.075 120.451 120.500 0.043 0.000 2.210 160 R HA 0.053 4.394 4.340 0.003 0.000 0.203 160 R C 1.854 178.115 176.300 -0.066 0.000 1.010 160 R CA 0.471 56.583 56.100 0.021 0.000 1.008 160 R CB -0.127 30.230 30.300 0.095 0.000 0.923 160 R HN -0.060 nan 8.270 nan 0.000 0.469 161 V N 1.320 121.206 119.914 -0.047 0.000 2.591 161 V HA -0.127 3.995 4.120 0.003 0.000 0.249 161 V C 2.133 178.223 176.094 -0.007 0.000 1.053 161 V CA 1.017 63.283 62.300 -0.057 0.000 1.068 161 V CB -0.258 31.529 31.823 -0.061 0.000 0.689 161 V HN 0.240 nan 8.190 nan 0.000 0.462 162 L N 1.110 122.316 121.223 -0.028 0.000 2.046 162 L HA -0.038 4.304 4.340 0.003 0.000 0.208 162 L C -0.196 176.710 176.870 0.061 0.000 1.077 162 L CA 2.406 57.200 54.840 -0.077 0.000 0.747 162 L CB -1.597 40.423 42.059 -0.066 0.000 0.896 162 L HN 0.260 nan 8.230 nan 0.000 0.432 163 P HA -0.202 nan 4.420 nan 0.000 0.216 163 P C 1.670 179.044 177.300 0.124 0.000 1.150 163 P CA 1.440 64.641 63.100 0.169 0.000 0.837 163 P CB -0.211 31.563 31.700 0.123 0.000 0.786 164 F N -0.849 119.081 119.950 -0.034 0.000 2.171 164 F HA -0.136 4.392 4.527 0.002 0.000 0.300 164 F C 2.286 178.034 175.800 -0.086 0.000 1.090 164 F CA 1.180 59.149 58.000 -0.051 0.000 1.293 164 F CB -0.616 38.278 39.000 -0.176 0.000 1.013 164 F HN -0.009 nan 8.300 nan 0.000 0.486 165 W N 0.144 121.333 121.300 -0.184 0.000 2.333 165 W HA -0.299 4.362 4.660 0.002 0.000 0.316 165 W C 1.687 177.980 176.519 -0.377 0.000 1.215 165 W CA 1.721 58.849 57.345 -0.363 0.000 1.278 165 W CB -1.015 28.121 29.460 -0.540 0.000 1.154 165 W HN 0.049 nan 8.180 nan 0.000 0.486 166 F N 1.589 121.425 119.950 -0.191 0.000 2.259 166 F HA -0.133 4.395 4.527 0.003 0.000 0.298 166 F C 2.146 177.713 175.800 -0.388 0.000 1.088 166 F CA 1.651 59.473 58.000 -0.297 0.000 1.358 166 F CB -0.920 38.021 39.000 -0.099 0.000 1.040 166 F HN -0.167 nan 8.300 nan 0.000 0.505 167 D N -2.350 117.896 120.400 -0.258 0.000 2.277 167 D HA -0.021 4.620 4.640 0.003 0.000 0.209 167 D C 1.961 177.720 176.300 -0.903 0.000 0.970 167 D CA 1.128 54.818 54.000 -0.516 0.000 0.874 167 D CB 0.012 40.515 40.800 -0.495 0.000 0.982 167 D HN 0.327 nan 8.370 nan 0.000 0.504 168 H N -1.036 117.638 119.070 -0.661 0.000 2.176 168 H HA 0.270 4.827 4.556 0.002 0.000 0.228 168 H C 2.173 177.087 175.328 -0.691 0.000 0.879 168 H CA -0.068 55.532 56.048 -0.747 0.000 1.027 168 H CB 0.882 29.865 29.762 -1.299 0.000 1.356 168 H HN -0.026 nan 8.280 nan 0.000 0.425 169 I N 1.386 121.509 120.570 -0.744 0.000 2.193 169 I HA -0.133 4.039 4.170 0.003 0.000 0.240 169 I C 2.779 178.504 176.117 -0.654 0.000 1.084 169 I CA 1.192 62.125 61.300 -0.612 0.000 1.365 169 I CB -0.224 37.501 38.000 -0.459 0.000 1.064 169 I HN 0.117 nan 8.210 nan 0.000 0.410 170 A N 1.210 123.408 122.820 -1.037 0.000 1.898 170 A HA -0.066 4.256 4.320 0.003 0.000 0.216 170 A C -0.001 177.262 177.584 -0.534 0.000 1.181 170 A CA 1.494 52.923 52.037 -1.013 0.000 0.620 170 A CB -1.868 16.372 19.000 -1.268 0.000 0.819 170 A HN 0.260 nan 8.150 nan 0.000 0.442 171 P HA -0.117 nan 4.420 nan 0.000 0.216 171 P C 0.448 177.621 177.300 -0.212 0.000 1.150 171 P CA 1.435 64.373 63.100 -0.270 0.000 0.837 171 P CB -0.072 31.480 31.700 -0.247 0.000 0.786 172 D N -0.782 119.504 120.400 -0.190 0.000 2.097 172 D HA -0.116 4.525 4.640 0.003 0.000 0.195 172 D C 1.965 178.185 176.300 -0.134 0.000 0.989 172 D CA 0.992 54.937 54.000 -0.092 0.000 0.827 172 D CB -0.746 40.069 40.800 0.024 0.000 0.966 172 D HN 0.163 nan 8.370 nan 0.000 0.456 173 I N 0.326 120.753 120.570 -0.237 0.000 2.226 173 I HA -0.238 3.934 4.170 0.003 0.000 0.245 173 I C 2.262 178.028 176.117 -0.585 0.000 1.100 173 I CA 0.745 61.840 61.300 -0.341 0.000 1.374 173 I CB -0.159 37.604 38.000 -0.395 0.000 1.057 173 I HN -0.012 nan 8.210 nan 0.000 0.413 174 L N 0.452 121.371 121.223 -0.506 0.000 2.275 174 L HA -0.106 4.236 4.340 0.003 0.000 0.215 174 L C 2.280 179.072 176.870 -0.129 0.000 1.119 174 L CA 0.739 55.348 54.840 -0.386 0.000 0.790 174 L CB -0.469 41.456 42.059 -0.223 0.000 0.919 174 L HN 0.215 nan 8.230 nan 0.000 0.443 175 A N -0.661 122.095 122.820 -0.106 0.000 2.327 175 A HA 0.031 4.353 4.320 0.003 0.000 0.228 175 A C 0.627 178.228 177.584 0.028 0.000 1.275 175 A CA -0.083 51.941 52.037 -0.022 0.000 0.875 175 A CB -0.373 18.609 19.000 -0.030 0.000 0.925 175 A HN 0.587 nan 8.150 nan 0.000 0.493 176 N N -0.774 117.964 118.700 0.063 0.000 2.776 176 N HA -0.145 4.597 4.740 0.003 0.000 0.250 176 N C -0.482 175.091 175.510 0.105 0.000 1.112 176 N CA 1.300 54.440 53.050 0.150 0.000 0.733 176 N CB -1.363 37.211 38.487 0.145 0.000 1.097 176 N HN 0.671 nan 8.380 nan 0.000 0.558 177 K N 1.024 121.464 120.400 0.067 0.000 2.143 177 K HA 0.309 4.630 4.320 0.003 0.000 0.272 177 K C 0.363 177.036 176.600 0.122 0.000 1.001 177 K CA -0.301 56.035 56.287 0.082 0.000 0.915 177 K CB 1.252 33.788 32.500 0.061 0.000 1.047 177 K HN 0.009 nan 8.250 nan 0.000 0.458 178 K N 2.113 122.608 120.400 0.159 0.000 2.262 178 K HA 0.231 4.552 4.320 0.003 0.000 0.282 178 K C -0.815 175.995 176.600 0.350 0.000 1.066 178 K CA -0.475 55.957 56.287 0.241 0.000 0.901 178 K CB 1.102 33.716 32.500 0.191 0.000 1.089 178 K HN 0.196 nan 8.250 nan 0.000 0.476 179 V N 4.642 124.755 119.914 0.332 0.000 2.483 179 V HA 0.390 4.512 4.120 0.003 0.000 0.295 179 V C -0.215 175.985 176.094 0.176 0.000 1.035 179 V CA -0.878 61.569 62.300 0.246 0.000 0.896 179 V CB 1.555 33.510 31.823 0.220 0.000 0.986 179 V HN 0.782 nan 8.190 nan 0.000 0.447 180 M N 5.002 124.502 119.600 -0.167 0.000 2.364 180 M HA 0.660 5.141 4.480 0.003 0.000 0.334 180 M C -1.568 174.659 176.300 -0.122 0.000 1.107 180 M CA -0.478 54.599 55.300 -0.371 0.000 0.988 180 M CB 1.778 33.740 32.600 -1.062 0.000 1.673 180 M HN 0.432 nan 8.290 nan 0.000 0.441 181 V N 4.655 124.544 119.914 -0.041 0.000 2.328 181 V HA 0.656 4.777 4.120 0.003 0.000 0.278 181 V C -0.158 175.899 176.094 -0.062 0.000 1.021 181 V CA -0.679 61.629 62.300 0.013 0.000 0.838 181 V CB 0.921 32.778 31.823 0.056 0.000 0.999 181 V HN 0.903 nan 8.190 nan 0.000 0.447 182 A N 4.433 127.200 122.820 -0.088 0.000 2.273 182 A HA 0.945 5.266 4.320 0.003 0.000 0.320 182 A C 0.207 177.702 177.584 -0.150 0.000 1.358 182 A CA 0.380 52.347 52.037 -0.117 0.000 0.910 182 A CB 0.877 19.800 19.000 -0.129 0.000 1.159 182 A HN 1.241 nan 8.150 nan 0.000 0.526 183 A N 2.434 125.153 122.820 -0.168 0.000 4.834 183 A HA 0.832 5.153 4.320 0.003 0.000 0.203 183 A C -0.642 176.739 177.584 -0.338 0.000 0.816 183 A CA -0.514 51.361 52.037 -0.270 0.000 0.730 183 A CB 0.638 19.571 19.000 -0.112 0.000 1.852 183 A HN 0.785 nan 8.150 nan 0.000 0.922 184 H N -0.984 118.087 119.070 0.002 0.000 2.670 184 H HA 0.437 4.994 4.556 0.003 0.000 0.361 184 H C 1.431 176.717 175.328 -0.069 0.000 1.169 184 H CA -0.117 55.912 56.048 -0.031 0.000 1.198 184 H CB 1.516 31.313 29.762 0.059 0.000 1.700 184 H HN 0.847 nan 8.280 nan 0.000 0.542 185 G N 1.181 109.994 108.800 0.021 0.000 2.599 185 G HA2 -0.344 3.617 3.960 0.003 0.000 0.219 185 G HA3 -0.344 3.617 3.960 0.003 0.000 0.219 185 G C 1.258 176.186 174.900 0.047 0.000 1.193 185 G CA 0.833 45.940 45.100 0.011 0.000 0.778 185 G HN 0.569 nan 8.290 nan 0.000 0.589 186 N N 0.703 119.448 118.700 0.075 0.000 2.216 186 N HA -0.100 4.641 4.740 0.003 0.000 0.183 186 N C 2.701 178.242 175.510 0.051 0.000 1.017 186 N CA 1.561 54.650 53.050 0.065 0.000 0.861 186 N CB -0.253 38.277 38.487 0.072 0.000 0.986 186 N HN 0.490 nan 8.380 nan 0.000 0.428 187 S N 1.098 116.836 115.700 0.064 0.000 2.383 187 S HA 0.015 4.486 4.470 0.003 0.000 0.227 187 S C 2.184 176.781 174.600 -0.006 0.000 1.026 187 S CA 0.490 58.709 58.200 0.031 0.000 0.981 187 S CB -0.624 62.605 63.200 0.047 0.000 0.818 187 S HN 0.182 nan 8.310 nan 0.000 0.472 188 L N 0.901 122.123 121.223 -0.001 0.000 2.093 188 L HA 0.022 4.363 4.340 0.003 0.000 0.208 188 L C 3.136 179.976 176.870 -0.049 0.000 1.085 188 L CA 1.105 55.923 54.840 -0.036 0.000 0.755 188 L CB -0.451 41.593 42.059 -0.026 0.000 0.904 188 L HN 0.264 nan 8.230 nan 0.000 0.435 189 R N 0.037 120.529 120.500 -0.012 0.000 2.105 189 R HA -0.134 4.208 4.340 0.003 0.000 0.239 189 R C 2.351 178.638 176.300 -0.022 0.000 1.135 189 R CA 1.304 57.400 56.100 -0.005 0.000 0.967 189 R CB -0.751 29.571 30.300 0.036 0.000 0.861 189 R HN 0.457 nan 8.270 nan 0.000 0.442 190 G N 1.337 110.125 108.800 -0.019 0.000 2.446 190 G HA2 -0.246 3.715 3.960 0.003 0.000 0.217 190 G HA3 -0.246 3.715 3.960 0.003 0.000 0.217 190 G C 1.470 176.299 174.900 -0.118 0.000 1.168 190 G CA 0.519 45.598 45.100 -0.035 0.000 0.771 190 G HN 0.143 nan 8.290 nan 0.000 0.551 191 L N 0.071 121.190 121.223 -0.173 0.000 2.027 191 L HA -0.080 4.261 4.340 0.003 0.000 0.206 191 L C 3.044 179.680 176.870 -0.390 0.000 1.074 191 L CA 0.582 55.226 54.840 -0.328 0.000 0.745 191 L CB -0.529 41.355 42.059 -0.291 0.000 0.898 191 L HN 0.101 nan 8.230 nan 0.000 0.433 192 V N 0.091 119.830 119.914 -0.292 0.000 2.407 192 V HA -0.322 3.799 4.120 0.003 0.000 0.248 192 V C 2.548 178.518 176.094 -0.207 0.000 1.055 192 V CA 1.836 63.964 62.300 -0.288 0.000 1.049 192 V CB -0.594 31.135 31.823 -0.157 0.000 0.662 192 V HN 0.446 nan 8.190 nan 0.000 0.455 193 K N -0.316 120.005 120.400 -0.131 0.000 2.063 193 K HA -0.292 4.030 4.320 0.003 0.000 0.208 193 K C 2.247 178.783 176.600 -0.108 0.000 1.048 193 K CA 2.239 58.478 56.287 -0.080 0.000 0.928 193 K CB -0.246 32.248 32.500 -0.010 0.000 0.713 193 K HN 0.666 nan 8.250 nan 0.000 0.442 194 H N 0.255 119.165 119.070 -0.267 0.000 2.333 194 H HA 0.002 4.560 4.556 0.002 0.000 0.302 194 H C 1.923 177.043 175.328 -0.347 0.000 1.075 194 H CA 1.672 57.527 56.048 -0.321 0.000 1.348 194 H CB -0.119 29.334 29.762 -0.514 0.000 1.393 194 H HN 0.114 nan 8.280 nan 0.000 0.509 195 L N 0.049 120.948 121.223 -0.540 0.000 1.989 195 L HA -0.168 4.173 4.340 0.003 0.000 0.211 195 L C 1.362 178.062 176.870 -0.284 0.000 1.071 195 L CA 1.746 56.274 54.840 -0.519 0.000 0.749 195 L CB -0.214 41.465 42.059 -0.634 0.000 0.890 195 L HN 0.379 nan 8.230 nan 0.000 0.431 196 D N -0.568 119.723 120.400 -0.182 0.000 2.328 196 D HA -0.034 4.607 4.640 0.003 0.000 0.221 196 D C 0.200 176.458 176.300 -0.071 0.000 1.072 196 D CA 0.108 54.077 54.000 -0.052 0.000 0.850 196 D CB -0.159 40.656 40.800 0.024 0.000 0.922 196 D HN 0.185 nan 8.370 nan 0.000 0.516 197 N N 0.928 119.547 118.700 -0.135 0.000 2.705 197 N HA -0.195 4.547 4.740 0.003 0.000 0.255 197 N C -0.749 174.725 175.510 -0.059 0.000 1.008 197 N CA 0.231 53.221 53.050 -0.099 0.000 0.742 197 N CB -1.411 37.030 38.487 -0.077 0.000 0.906 197 N HN 0.281 nan 8.380 nan 0.000 0.541 198 L N 0.349 121.536 121.223 -0.061 0.000 2.417 198 L HA 0.245 4.587 4.340 0.003 0.000 0.268 198 L C 1.352 178.181 176.870 -0.068 0.000 1.158 198 L CA -0.383 54.428 54.840 -0.049 0.000 0.819 198 L CB 0.859 42.892 42.059 -0.043 0.000 1.112 198 L HN 0.445 nan 8.230 nan 0.000 0.458 199 S N 0.749 116.407 115.700 -0.070 0.000 2.608 199 S HA 0.087 4.558 4.470 0.003 0.000 0.261 199 S C 0.822 175.318 174.600 -0.173 0.000 1.314 199 S CA -0.622 57.516 58.200 -0.105 0.000 0.992 199 S CB 0.974 64.129 63.200 -0.076 0.000 0.935 199 S HN 0.675 nan 8.310 nan 0.000 0.564 200 E N 0.943 120.974 120.200 -0.281 0.000 2.118 200 E HA -0.185 4.166 4.350 0.003 0.000 0.195 200 E C 2.328 178.801 176.600 -0.212 0.000 0.992 200 E CA 1.336 57.457 56.400 -0.466 0.000 0.804 200 E CB -0.507 28.844 29.700 -0.581 0.000 0.741 200 E HN 0.793 nan 8.360 nan 0.000 0.458 201 A N 1.785 124.533 122.820 -0.120 0.000 1.877 201 A HA -0.221 4.100 4.320 0.003 0.000 0.216 201 A C 1.772 179.340 177.584 -0.027 0.000 1.186 201 A CA 1.712 53.719 52.037 -0.050 0.000 0.620 201 A CB -0.342 18.637 19.000 -0.034 0.000 0.822 201 A HN 0.097 nan 8.150 nan 0.000 0.443 202 D N -0.546 119.834 120.400 -0.034 0.000 2.097 202 D HA -0.123 4.518 4.640 0.003 0.000 0.195 202 D C 1.993 178.295 176.300 0.003 0.000 0.989 202 D CA 1.529 55.523 54.000 -0.010 0.000 0.827 202 D CB -0.623 40.170 40.800 -0.012 0.000 0.966 202 D HN 0.204 nan 8.370 nan 0.000 0.456 203 V N 0.836 120.744 119.914 -0.010 0.000 2.515 203 V HA -0.144 3.978 4.120 0.003 0.000 0.250 203 V C 2.333 178.463 176.094 0.061 0.000 1.058 203 V CA 0.954 63.269 62.300 0.025 0.000 1.064 203 V CB -0.253 31.591 31.823 0.035 0.000 0.675 203 V HN 0.153 nan 8.190 nan 0.000 0.461 204 L N -0.304 120.955 121.223 0.061 0.000 2.141 204 L HA -0.124 4.217 4.340 0.003 0.000 0.209 204 L C 2.500 179.406 176.870 0.061 0.000 1.094 204 L CA 1.807 56.697 54.840 0.083 0.000 0.763 204 L CB -0.393 41.716 42.059 0.083 0.000 0.908 204 L HN 0.353 nan 8.230 nan 0.000 0.437 205 E N -0.047 120.179 120.200 0.044 0.000 2.371 205 E HA -0.029 4.323 4.350 0.003 0.000 0.194 205 E C 0.457 177.084 176.600 0.044 0.000 1.012 205 E CA -0.098 56.325 56.400 0.040 0.000 0.860 205 E CB 0.118 29.837 29.700 0.031 0.000 0.811 205 E HN 0.064 nan 8.360 nan 0.000 0.502 206 L N 1.720 122.972 121.223 0.048 0.000 2.499 206 L HA 0.176 4.517 4.340 0.003 0.000 0.273 206 L C -0.793 176.110 176.870 0.055 0.000 1.195 206 L CA 0.430 55.302 54.840 0.055 0.000 0.882 206 L CB 0.360 42.448 42.059 0.049 0.000 1.133 206 L HN -0.049 nan 8.230 nan 0.000 0.483 207 N N 5.139 123.873 118.700 0.057 0.000 2.549 207 N HA 0.366 5.107 4.740 0.003 0.000 0.281 207 N C -1.336 174.199 175.510 0.042 0.000 1.084 207 N CA -0.360 52.714 53.050 0.040 0.000 0.862 207 N CB 0.710 39.210 38.487 0.022 0.000 1.333 207 N HN 0.575 nan 8.380 nan 0.000 0.523 208 I N 4.655 125.253 120.570 0.046 0.000 2.312 208 I HA 0.324 4.495 4.170 0.003 0.000 0.291 208 I C -1.624 174.482 176.117 -0.019 0.000 1.031 208 I CA -1.732 59.609 61.300 0.069 0.000 1.293 208 I CB 1.186 39.241 38.000 0.093 0.000 1.403 208 I HN 0.345 nan 8.210 nan 0.000 0.484 209 P HA 0.068 nan 4.420 nan 0.000 0.272 209 P C -0.292 176.955 177.300 -0.088 0.000 1.230 209 P CA -0.262 62.757 63.100 -0.135 0.000 0.788 209 P CB 0.427 31.972 31.700 -0.258 0.000 0.949 210 T N -2.981 111.525 114.554 -0.080 0.000 2.897 210 T HA 0.450 4.802 4.350 0.003 0.000 0.294 210 T C 1.104 175.775 174.700 -0.049 0.000 1.004 210 T CA 0.182 62.238 62.100 -0.073 0.000 1.106 210 T CB 0.127 68.957 68.868 -0.063 0.000 0.949 210 T HN 0.831 nan 8.240 nan 0.000 0.520 211 G N 1.389 110.168 108.800 -0.035 0.000 2.179 211 G HA2 -0.169 3.793 3.960 0.003 0.000 0.257 211 G HA3 -0.169 3.793 3.960 0.003 0.000 0.257 211 G C -0.040 174.852 174.900 -0.013 0.000 1.010 211 G CA 0.072 45.165 45.100 -0.012 0.000 0.736 211 G HN 1.200 nan 8.290 nan 0.000 0.513 212 V N 0.952 120.858 119.914 -0.013 0.000 2.407 212 V HA 0.437 4.559 4.120 0.003 0.000 0.291 212 V C -2.001 174.133 176.094 0.067 0.000 1.018 212 V CA -1.847 60.451 62.300 -0.003 0.000 0.842 212 V CB 2.152 33.946 31.823 -0.048 0.000 0.996 212 V HN 0.092 nan 8.190 nan 0.000 0.426 213 P HA 0.147 nan 4.420 nan 0.000 0.267 213 P C -0.747 176.533 177.300 -0.034 0.000 1.209 213 P CA -0.196 62.881 63.100 -0.038 0.000 0.763 213 P CB 0.556 32.179 31.700 -0.129 0.000 0.816 214 L N 6.222 127.402 121.223 -0.072 0.000 2.277 214 L HA 0.309 4.651 4.340 0.003 0.000 0.284 214 L C -0.907 175.825 176.870 -0.231 0.000 1.028 214 L CA -0.420 54.262 54.840 -0.264 0.000 0.835 214 L CB 0.783 42.716 42.059 -0.210 0.000 1.215 214 L HN 0.032 nan 8.230 nan 0.000 0.425 215 V N 6.087 125.732 119.914 -0.447 0.000 2.465 215 V HA 0.331 4.452 4.120 0.003 0.000 0.279 215 V C -0.601 175.252 176.094 -0.401 0.000 1.045 215 V CA -0.400 61.651 62.300 -0.415 0.000 0.938 215 V CB 0.935 32.321 31.823 -0.728 0.000 0.986 215 V HN 0.577 nan 8.190 nan 0.000 0.467 216 Y N 2.380 122.594 120.300 -0.143 0.000 2.364 216 Y HA 0.442 4.994 4.550 0.003 0.000 0.340 216 Y C 0.490 176.423 175.900 0.055 0.000 0.975 216 Y CA -0.545 57.537 58.100 -0.030 0.000 1.089 216 Y CB 1.796 40.257 38.460 0.002 0.000 1.192 216 Y HN 0.609 nan 8.280 nan 0.000 0.454 217 E N 5.004 125.316 120.200 0.186 0.000 2.134 217 E HA 0.507 4.858 4.350 0.003 0.000 0.278 217 E C -1.293 175.442 176.600 0.224 0.000 0.959 217 E CA -0.499 56.020 56.400 0.198 0.000 0.783 217 E CB 1.512 31.306 29.700 0.158 0.000 1.095 217 E HN 0.486 nan 8.360 nan 0.000 0.399 218 L N 2.624 123.996 121.223 0.248 0.000 2.354 218 L HA 0.372 4.713 4.340 0.003 0.000 0.269 218 L C 0.058 177.064 176.870 0.226 0.000 1.005 218 L CA -1.174 53.824 54.840 0.264 0.000 0.819 218 L CB 1.456 43.715 42.059 0.334 0.000 1.311 218 L HN 0.562 nan 8.230 nan 0.000 0.423 219 D N 0.301 120.813 120.400 0.186 0.000 2.447 219 D HA 0.007 4.648 4.640 0.003 0.000 0.265 219 D C 0.944 177.361 176.300 0.196 0.000 1.250 219 D CA -0.459 53.614 54.000 0.123 0.000 1.046 219 D CB 0.392 41.246 40.800 0.090 0.000 1.095 219 D HN 0.652 nan 8.370 nan 0.000 0.555 220 E N 0.033 120.306 120.200 0.122 0.000 2.209 220 E HA -0.268 4.083 4.350 0.003 0.000 0.196 220 E C 0.285 177.041 176.600 0.261 0.000 0.993 220 E CA 1.172 57.691 56.400 0.199 0.000 0.819 220 E CB -0.828 28.927 29.700 0.092 0.000 0.745 220 E HN 0.576 nan 8.360 nan 0.000 0.477 221 N N 0.887 119.701 118.700 0.190 0.000 2.276 221 N HA 0.249 4.991 4.740 0.003 0.000 0.212 221 N C -0.131 175.495 175.510 0.193 0.000 1.127 221 N CA 0.011 53.161 53.050 0.167 0.000 0.834 221 N CB 0.359 38.920 38.487 0.123 0.000 1.014 221 N HN 0.038 nan 8.380 nan 0.000 0.491 222 L N -0.930 120.438 121.223 0.243 0.000 4.429 222 L HA -0.309 4.032 4.340 0.003 0.000 0.422 222 L C 0.325 177.325 176.870 0.217 0.000 1.149 222 L CA 0.751 55.747 54.840 0.259 0.000 0.972 222 L CB -1.454 40.766 42.059 0.269 0.000 2.059 222 L HN 0.325 nan 8.230 nan 0.000 0.870 223 K N 1.972 122.472 120.400 0.166 0.000 2.276 223 K HA 0.343 4.664 4.320 0.003 0.000 0.283 223 K C -2.178 174.504 176.600 0.138 0.000 1.044 223 K CA -1.573 54.781 56.287 0.113 0.000 0.944 223 K CB 0.979 33.530 32.500 0.085 0.000 1.012 223 K HN -0.222 nan 8.250 nan 0.000 0.472 224 P HA 0.009 nan 4.420 nan 0.000 0.267 224 P C 0.019 177.410 177.300 0.151 0.000 1.205 224 P CA 0.177 63.402 63.100 0.209 0.000 0.765 224 P CB 0.584 32.468 31.700 0.308 0.000 0.828 225 I N 2.605 123.258 120.570 0.138 0.000 2.339 225 I HA -0.015 4.156 4.170 0.003 0.000 0.245 225 I C 1.181 177.336 176.117 0.063 0.000 1.096 225 I CA 1.206 62.560 61.300 0.089 0.000 1.408 225 I CB -0.198 37.849 38.000 0.079 0.000 1.092 225 I HN 0.422 nan 8.210 nan 0.000 0.423 226 K N 0.649 121.088 120.400 0.064 0.000 2.615 226 K HA 0.358 4.679 4.320 0.003 0.000 0.291 226 K C -1.274 175.261 176.600 -0.107 0.000 1.017 226 K CA -0.869 55.397 56.287 -0.035 0.000 0.882 226 K CB 1.720 34.203 32.500 -0.029 0.000 1.522 226 K HN 0.088 nan 8.250 nan 0.000 0.412 227 H N -1.107 117.788 119.070 -0.291 0.000 2.930 227 H HA 0.569 5.126 4.556 0.003 0.000 0.371 227 H C -1.616 173.499 175.328 -0.356 0.000 1.169 227 H CA -0.753 54.910 56.048 -0.642 0.000 1.157 227 H CB 1.791 30.638 29.762 -1.526 0.000 1.789 227 H HN 0.819 nan 8.280 nan 0.000 0.547 228 Y N -0.358 119.763 120.300 -0.299 0.000 2.609 228 Y HA 0.536 5.088 4.550 0.003 0.000 0.336 228 Y C -2.088 173.630 175.900 -0.303 0.000 1.129 228 Y CA -1.442 56.513 58.100 -0.241 0.000 1.040 228 Y CB 0.897 39.287 38.460 -0.116 0.000 1.310 228 Y HN 0.460 nan 8.280 nan 0.000 0.460 229 Y N 1.811 122.202 120.300 0.152 0.000 2.320 229 Y HA 0.450 5.001 4.550 0.002 0.000 0.324 229 Y C 0.193 176.151 175.900 0.096 0.000 1.190 229 Y CA -0.922 57.205 58.100 0.045 0.000 1.215 229 Y CB 1.322 39.782 38.460 0.000 0.000 1.221 229 Y HN 0.581 nan 8.280 nan 0.000 0.486 230 L N 4.748 126.016 121.223 0.074 0.000 2.422 230 L HA 0.227 4.569 4.340 0.003 0.000 0.256 230 L C -0.995 175.541 176.870 -0.557 0.000 1.202 230 L CA 0.130 54.854 54.840 -0.193 0.000 1.119 230 L CB -0.466 41.388 42.059 -0.341 0.000 1.383 230 L HN 0.495 nan 8.230 nan 0.000 0.411 231 L N 0.000 121.103 121.223 -0.200 0.000 2.949 231 L HA 0.000 4.342 4.340 0.003 0.000 0.249 231 L CA 0.000 54.772 54.840 -0.114 0.000 0.813 231 L CB 0.000 42.021 42.059 -0.063 0.000 0.961 231 L HN 0.000 nan 8.230 nan 0.000 0.502