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 3dy3_1_F DATA FIRST_RESID 5 DATA SEQUENCE GTGYDLSNSV FSPGGKNFQV EYAVKAVENG TTSIGIKCND GVVFAVEKLI DATA SEQUENCE TSKLLVPQKN VKIQVVDRHI GCVYSGLIPD GRHLVNRGRE EAASFKKLYK DATA SEQUENCE TPIPIPAFAD RLGQYVQAHT LYNSVRPFGV STIFGGVDKN GAHLYMLEPS DATA SEQUENCE GSYWGYKGAA TGKGRQSAKA ELEKLVXXXL SAREAVKQAA KIIYLXAHED DATA SEQUENCE NKDFELEISW CSLSGLHKFV KGDLLQEAID FAQKEIN 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 175.036 174.900 0.227 0.000 0.946 5 G CA 0.000 45.197 45.100 0.162 0.000 0.502 6 T N -3.879 110.688 114.554 0.023 0.000 2.696 6 T HA 0.631 4.981 4.350 -0.000 0.000 0.291 6 T C 0.938 175.501 174.700 -0.227 0.000 1.095 6 T CA 0.474 62.579 62.100 0.009 0.000 1.026 6 T CB 1.363 70.236 68.868 0.008 0.000 1.390 6 T HN 2.577 nan 8.240 nan 0.000 0.513 7 G N -0.493 108.231 108.800 -0.127 0.000 2.132 7 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.234 7 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.234 7 G C 0.255 175.057 174.900 -0.164 0.000 0.989 7 G CA 0.358 45.367 45.100 -0.152 0.000 0.676 7 G HN 0.788 nan 8.290 nan 0.000 0.522 8 Y N 1.116 121.412 120.300 -0.007 0.000 2.578 8 Y HA 0.171 4.721 4.550 -0.000 0.000 0.297 8 Y C 2.017 177.961 175.900 0.073 0.000 1.176 8 Y CA 0.995 59.130 58.100 0.058 0.000 1.315 8 Y CB 0.368 38.908 38.460 0.135 0.000 1.031 8 Y HN 0.477 nan 8.280 nan 0.000 0.524 9 D N -1.361 119.093 120.400 0.090 0.000 2.479 9 D HA 0.056 4.696 4.640 -0.000 0.000 0.218 9 D C 0.876 177.212 176.300 0.059 0.000 1.177 9 D CA 0.202 54.226 54.000 0.039 0.000 0.830 9 D CB -0.482 40.251 40.800 -0.112 0.000 1.014 9 D HN 0.356 nan 8.370 nan 0.000 0.503 10 L N -0.699 120.549 121.223 0.041 0.000 2.556 10 L HA 0.228 4.568 4.340 -0.000 0.000 0.226 10 L C 0.849 177.734 176.870 0.025 0.000 1.089 10 L CA 0.099 54.962 54.840 0.039 0.000 0.864 10 L CB 0.404 42.467 42.059 0.008 0.000 1.067 10 L HN -0.105 nan 8.230 nan 0.000 0.477 11 S N -0.445 115.265 115.700 0.016 0.000 2.500 11 S HA 0.219 4.689 4.470 -0.000 0.000 0.301 11 S C 0.626 175.220 174.600 -0.009 0.000 1.092 11 S CA -0.649 57.554 58.200 0.004 0.000 1.030 11 S CB 1.530 64.731 63.200 0.001 0.000 1.031 11 S HN 0.118 nan 8.310 nan 0.000 0.483 12 N N 2.674 121.361 118.700 -0.021 0.000 2.069 12 N HA -0.132 4.608 4.740 -0.000 0.000 0.191 12 N C 1.470 176.919 175.510 -0.101 0.000 1.031 12 N CA 2.266 55.286 53.050 -0.051 0.000 0.852 12 N CB -0.192 38.271 38.487 -0.039 0.000 1.018 12 N HN 0.566 nan 8.380 nan 0.000 0.423 13 S N -0.691 114.947 115.700 -0.104 0.000 2.660 13 S HA 0.213 4.683 4.470 -0.000 0.000 0.227 13 S C 0.178 174.642 174.600 -0.226 0.000 0.948 13 S CA -0.671 57.414 58.200 -0.193 0.000 0.948 13 S CB -0.438 62.657 63.200 -0.176 0.000 0.779 13 S HN 0.008 nan 8.310 nan 0.000 0.487 14 V N 2.686 122.525 119.914 -0.124 0.000 2.488 14 V HA 0.354 4.474 4.120 -0.000 0.000 0.277 14 V C -0.196 175.877 176.094 -0.035 0.000 1.046 14 V CA -0.580 61.706 62.300 -0.024 0.000 0.986 14 V CB -0.288 31.598 31.823 0.106 0.000 0.989 14 V HN 0.401 nan 8.190 nan 0.000 0.475 15 F N 3.619 123.610 119.950 0.068 0.000 2.438 15 F HA 0.355 4.882 4.527 -0.000 0.000 0.356 15 F C 1.155 176.963 175.800 0.014 0.000 1.099 15 F CA 0.012 58.020 58.000 0.013 0.000 1.185 15 F CB 1.252 40.243 39.000 -0.014 0.000 1.115 15 F HN 0.641 nan 8.300 nan 0.000 0.526 16 S N 3.510 119.296 115.700 0.142 0.000 2.634 16 S HA 0.323 4.793 4.470 -0.000 0.000 0.261 16 S C -2.044 172.402 174.600 -0.256 0.000 1.271 16 S CA -1.226 56.892 58.200 -0.136 0.000 0.985 16 S CB 0.914 64.206 63.200 0.153 0.000 0.968 16 S HN 0.390 nan 8.310 nan 0.000 0.568 17 P HA 0.132 nan 4.420 nan 0.000 0.249 17 P C 0.114 177.337 177.300 -0.129 0.000 1.227 17 P CA 0.886 63.823 63.100 -0.273 0.000 0.753 17 P CB -0.606 30.931 31.700 -0.272 0.000 0.966 18 G N -1.242 107.545 108.800 -0.022 0.000 2.574 18 G HA2 0.441 4.401 3.960 -0.000 0.000 0.306 18 G HA3 0.441 4.401 3.960 -0.000 0.000 0.306 18 G C 0.995 175.881 174.900 -0.023 0.000 1.334 18 G CA -0.069 45.016 45.100 -0.026 0.000 0.954 18 G HN 0.147 nan 8.290 nan 0.000 0.500 19 G N 2.106 110.881 108.800 -0.041 0.000 2.485 19 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.255 19 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.255 19 G C 1.170 176.143 174.900 0.122 0.000 0.992 19 G CA 1.879 46.990 45.100 0.018 0.000 0.643 19 G HN 1.471 nan 8.290 nan 0.000 0.565 20 K N -3.081 117.368 120.400 0.082 0.000 8.078 20 K HA -0.237 4.083 4.320 -0.000 0.000 0.206 20 K C 0.859 177.613 176.600 0.257 0.000 1.559 20 K CA 0.978 57.346 56.287 0.135 0.000 0.961 20 K CB -1.619 30.952 32.500 0.117 0.000 0.399 20 K HN 0.744 nan 8.250 nan 0.000 0.476 21 N N 0.597 119.197 118.700 -0.166 0.000 2.371 21 N HA -0.261 4.479 4.740 -0.000 0.000 0.235 21 N C 0.717 176.184 175.510 -0.071 0.000 1.326 21 N CA 1.583 54.575 53.050 -0.096 0.000 0.785 21 N CB -0.495 37.953 38.487 -0.065 0.000 1.235 21 N HN 0.357 nan 8.380 nan 0.000 0.598 22 F N -0.013 119.798 119.950 -0.232 0.000 2.147 22 F HA -0.260 4.267 4.527 0.000 0.000 0.301 22 F C 2.500 177.863 175.800 -0.728 0.000 1.084 22 F CA 1.439 59.149 58.000 -0.482 0.000 1.268 22 F CB -0.289 38.389 39.000 -0.538 0.000 1.009 22 F HN 0.250 nan 8.300 nan 0.000 0.486 23 Q N -0.004 119.613 119.800 -0.304 0.000 2.135 23 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 23 Q C 2.610 178.555 176.000 -0.091 0.000 0.981 23 Q CA 1.374 57.055 55.803 -0.202 0.000 0.856 23 Q CB -0.784 27.904 28.738 -0.082 0.000 0.902 23 Q HN 0.334 nan 8.270 nan 0.000 0.425 24 V N 0.970 120.823 119.914 -0.103 0.000 2.358 24 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 24 V C 2.106 178.200 176.094 0.002 0.000 1.047 24 V CA 1.639 63.915 62.300 -0.040 0.000 1.035 24 V CB -0.424 31.361 31.823 -0.064 0.000 0.658 24 V HN 0.367 nan 8.190 nan 0.000 0.452 25 E N -0.664 119.509 120.200 -0.044 0.000 2.085 25 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 25 E C 2.220 178.962 176.600 0.237 0.000 0.994 25 E CA 1.555 57.987 56.400 0.053 0.000 0.801 25 E CB -0.177 29.524 29.700 0.002 0.000 0.743 25 E HN 0.629 nan 8.360 nan 0.000 0.453 26 Y N 0.184 120.542 120.300 0.095 0.000 2.293 26 Y HA -0.068 4.482 4.550 -0.000 0.000 0.291 26 Y C 2.301 178.237 175.900 0.059 0.000 1.137 26 Y CA 0.528 58.679 58.100 0.085 0.000 1.202 26 Y CB -1.052 37.459 38.460 0.085 0.000 0.990 26 Y HN 0.035 nan 8.280 nan 0.000 0.537 27 A N -0.178 122.767 122.820 0.208 0.000 1.902 27 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 27 A C 2.519 180.175 177.584 0.120 0.000 1.181 27 A CA 1.825 53.941 52.037 0.131 0.000 0.623 27 A CB -1.137 17.918 19.000 0.092 0.000 0.818 27 A HN 0.211 nan 8.150 nan 0.000 0.443 28 V N 0.668 120.655 119.914 0.120 0.000 2.392 28 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 28 V C 2.509 178.666 176.094 0.104 0.000 1.059 28 V CA 2.197 64.560 62.300 0.106 0.000 1.051 28 V CB -0.648 31.235 31.823 0.100 0.000 0.658 28 V HN 0.442 nan 8.190 nan 0.000 0.455 29 K N 0.507 120.979 120.400 0.120 0.000 2.063 29 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 29 K C 2.289 178.932 176.600 0.071 0.000 1.048 29 K CA 1.689 58.030 56.287 0.091 0.000 0.928 29 K CB -0.865 31.685 32.500 0.082 0.000 0.713 29 K HN 0.511 nan 8.250 nan 0.000 0.442 30 A N 1.039 123.905 122.820 0.077 0.000 1.972 30 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 30 A C 2.515 180.142 177.584 0.072 0.000 1.169 30 A CA 1.469 53.545 52.037 0.065 0.000 0.635 30 A CB -0.527 18.513 19.000 0.066 0.000 0.810 30 A HN 0.065 nan 8.150 nan 0.000 0.446 31 V N 0.357 120.320 119.914 0.082 0.000 2.270 31 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 31 V C 2.311 178.451 176.094 0.077 0.000 1.043 31 V CA 2.158 64.511 62.300 0.088 0.000 1.014 31 V CB -1.039 30.841 31.823 0.094 0.000 0.645 31 V HN 0.651 nan 8.190 nan 0.000 0.447 32 E N 0.505 120.747 120.200 0.070 0.000 2.219 32 E HA -0.251 4.099 4.350 -0.000 0.000 0.198 32 E C 1.890 178.518 176.600 0.047 0.000 0.998 32 E CA 1.195 57.629 56.400 0.057 0.000 0.818 32 E CB -0.344 29.389 29.700 0.056 0.000 0.741 32 E HN 0.574 nan 8.360 nan 0.000 0.477 33 N N 1.006 119.734 118.700 0.048 0.000 2.461 33 N HA -0.038 4.702 4.740 -0.000 0.000 0.188 33 N C 0.445 175.981 175.510 0.043 0.000 1.134 33 N CA 0.185 53.257 53.050 0.038 0.000 0.878 33 N CB 0.304 38.812 38.487 0.034 0.000 0.972 33 N HN 0.035 nan 8.380 nan 0.000 0.456 34 G N -0.542 108.291 108.800 0.056 0.000 2.547 34 G HA2 0.215 4.175 3.960 -0.000 0.000 0.291 34 G HA3 0.215 4.175 3.960 -0.000 0.000 0.291 34 G C -0.271 174.662 174.900 0.055 0.000 1.211 34 G CA -0.269 44.870 45.100 0.064 0.000 0.950 34 G HN 0.047 nan 8.290 nan 0.000 0.504 35 T N -0.422 114.167 114.554 0.059 0.000 2.855 35 T HA 0.258 4.608 4.350 -0.000 0.000 0.322 35 T C 0.838 175.561 174.700 0.038 0.000 1.088 35 T CA 0.593 62.720 62.100 0.045 0.000 1.104 35 T CB 0.589 69.488 68.868 0.053 0.000 0.996 35 T HN 0.578 nan 8.240 nan 0.000 0.549 36 T N 1.821 116.384 114.554 0.015 0.000 2.856 36 T HA 0.539 4.889 4.350 -0.000 0.000 0.292 36 T C -0.435 174.278 174.700 0.020 0.000 0.980 36 T CA -0.658 61.450 62.100 0.012 0.000 1.091 36 T CB 0.101 68.961 68.868 -0.013 0.000 0.936 36 T HN 0.695 nan 8.240 nan 0.000 0.503 37 S N 4.650 120.371 115.700 0.036 0.000 2.564 37 S HA 0.814 5.284 4.470 -0.000 0.000 0.274 37 S C -0.726 173.908 174.600 0.056 0.000 1.124 37 S CA -0.968 57.261 58.200 0.050 0.000 0.869 37 S CB 1.187 64.418 63.200 0.051 0.000 1.105 37 S HN 0.986 nan 8.310 nan 0.000 0.472 38 I N -2.011 118.603 120.570 0.073 0.000 3.191 38 I HA 1.000 5.170 4.170 -0.000 0.000 0.313 38 I C -0.364 175.800 176.117 0.078 0.000 1.193 38 I CA -1.241 60.094 61.300 0.057 0.000 0.968 38 I CB 1.908 39.928 38.000 0.034 0.000 1.262 38 I HN 0.932 nan 8.210 nan 0.000 0.456 39 G N 2.615 111.420 108.800 0.008 0.000 2.719 39 G HA2 0.725 4.685 3.960 -0.000 0.000 0.298 39 G HA3 0.725 4.685 3.960 -0.000 0.000 0.298 39 G C -1.480 173.343 174.900 -0.128 0.000 1.433 39 G CA -0.585 44.458 45.100 -0.096 0.000 1.034 39 G HN 0.598 nan 8.290 nan 0.000 0.517 40 I N 1.464 121.917 120.570 -0.195 0.000 2.436 40 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 40 I C 0.006 176.027 176.117 -0.159 0.000 1.010 40 I CA -0.846 60.379 61.300 -0.126 0.000 1.098 40 I CB 2.448 40.398 38.000 -0.084 0.000 1.266 40 I HN 0.317 nan 8.210 nan 0.000 0.434 41 K N 6.849 127.182 120.400 -0.111 0.000 2.267 41 K HA 0.398 4.718 4.320 -0.000 0.000 0.282 41 K C -0.160 176.391 176.600 -0.082 0.000 1.078 41 K CA -0.508 55.713 56.287 -0.110 0.000 0.903 41 K CB 0.735 33.178 32.500 -0.095 0.000 1.111 41 K HN 0.880 nan 8.250 nan 0.000 0.475 42 C N 1.786 121.041 119.300 -0.076 0.000 2.534 42 C HA 0.300 4.760 4.460 -0.000 0.000 0.398 42 C C 1.672 176.628 174.990 -0.057 0.000 1.609 42 C CA -0.442 58.544 59.018 -0.052 0.000 1.916 42 C CB -0.148 27.576 27.740 -0.027 0.000 1.954 42 C HN 0.999 nan 8.230 nan 0.000 0.508 43 N N 0.404 119.076 118.700 -0.046 0.000 2.573 43 N HA -0.084 4.656 4.740 -0.000 0.000 0.187 43 N C 0.127 175.604 175.510 -0.055 0.000 1.107 43 N CA 1.206 54.226 53.050 -0.049 0.000 0.918 43 N CB -0.287 38.178 38.487 -0.038 0.000 0.966 43 N HN 0.910 nan 8.380 nan 0.000 0.448 44 D N -1.400 118.965 120.400 -0.059 0.000 2.969 44 D HA 0.234 4.874 4.640 -0.000 0.000 0.317 44 D C 0.165 176.422 176.300 -0.071 0.000 1.650 44 D CA -0.353 53.608 54.000 -0.064 0.000 0.789 44 D CB 0.278 41.040 40.800 -0.063 0.000 1.277 44 D HN 0.271 nan 8.370 nan 0.000 0.463 45 G N -0.668 108.092 108.800 -0.067 0.000 2.336 45 G HA2 0.525 4.485 3.960 -0.000 0.000 0.286 45 G HA3 0.525 4.485 3.960 -0.000 0.000 0.286 45 G C -1.606 173.254 174.900 -0.067 0.000 1.269 45 G CA -0.046 45.019 45.100 -0.059 0.000 0.873 45 G HN 0.821 nan 8.290 nan 0.000 0.494 46 V N -2.994 116.875 119.914 -0.075 0.000 3.114 46 V HA 0.926 5.046 4.120 -0.000 0.000 0.308 46 V C -0.821 175.109 176.094 -0.273 0.000 1.168 46 V CA -1.057 61.116 62.300 -0.211 0.000 1.015 46 V CB 1.528 33.171 31.823 -0.300 0.000 1.050 46 V HN 1.155 nan 8.190 nan 0.000 0.433 47 V N 2.721 122.380 119.914 -0.426 0.000 2.588 47 V HA 0.661 4.781 4.120 -0.000 0.000 0.304 47 V C -0.964 174.801 176.094 -0.548 0.000 1.042 47 V CA -0.241 61.877 62.300 -0.302 0.000 0.877 47 V CB 1.654 33.423 31.823 -0.091 0.000 0.996 47 V HN 0.804 nan 8.190 nan 0.000 0.425 48 F N 2.505 122.483 119.950 0.046 0.000 2.508 48 F HA 0.887 5.414 4.527 -0.000 0.000 0.325 48 F C 0.380 176.187 175.800 0.013 0.000 1.090 48 F CA -0.533 57.484 58.000 0.029 0.000 0.945 48 F CB 2.142 41.167 39.000 0.042 0.000 1.156 48 F HN 0.613 nan 8.300 nan 0.000 0.463 49 A N 1.849 124.780 122.820 0.185 0.000 2.539 49 A HA 0.888 5.208 4.320 -0.000 0.000 0.296 49 A C -1.837 175.814 177.584 0.112 0.000 1.073 49 A CA -0.863 51.250 52.037 0.126 0.000 0.700 49 A CB 2.082 21.136 19.000 0.091 0.000 1.296 49 A HN 0.775 nan 8.150 nan 0.000 0.405 50 V N 0.488 120.462 119.914 0.101 0.000 3.077 50 V HA 0.507 4.627 4.120 -0.000 0.000 0.299 50 V C -0.893 175.252 176.094 0.085 0.000 1.276 50 V CA -0.513 61.831 62.300 0.074 0.000 0.993 50 V CB 1.931 33.785 31.823 0.051 0.000 1.076 50 V HN 1.091 nan 8.190 nan 0.000 0.434 51 E N 4.240 124.469 120.200 0.050 0.000 2.289 51 E HA 0.385 4.735 4.350 -0.000 0.000 0.278 51 E C -0.882 175.777 176.600 0.098 0.000 1.032 51 E CA -0.471 55.960 56.400 0.051 0.000 0.854 51 E CB 0.916 30.564 29.700 -0.086 0.000 1.046 51 E HN 0.564 nan 8.360 nan 0.000 0.409 52 K N 5.340 125.840 120.400 0.167 0.000 2.521 52 K HA 0.296 4.616 4.320 -0.000 0.000 0.248 52 K C -0.594 176.086 176.600 0.133 0.000 0.978 52 K CA -0.463 55.892 56.287 0.113 0.000 0.947 52 K CB 1.020 33.566 32.500 0.076 0.000 1.165 52 K HN 0.511 nan 8.250 nan 0.000 0.445 53 L N 4.716 126.011 121.223 0.120 0.000 2.477 53 L HA 0.140 4.480 4.340 -0.000 0.000 0.272 53 L C 0.395 177.319 176.870 0.090 0.000 1.157 53 L CA -0.041 54.879 54.840 0.132 0.000 0.889 53 L CB 0.124 42.252 42.059 0.114 0.000 1.158 53 L HN 0.504 nan 8.230 nan 0.000 0.473 54 I N 3.889 124.509 120.570 0.084 0.000 2.278 54 I HA -0.033 4.137 4.170 -0.000 0.000 0.300 54 I C 1.409 177.556 176.117 0.050 0.000 1.174 54 I CA -0.018 61.310 61.300 0.046 0.000 1.347 54 I CB 0.445 38.457 38.000 0.020 0.000 1.473 54 I HN 0.693 nan 8.210 nan 0.000 0.595 55 T N 2.382 116.963 114.554 0.045 0.000 2.897 55 T HA -0.107 4.243 4.350 -0.000 0.000 0.271 55 T C 0.742 175.460 174.700 0.031 0.000 1.084 55 T CA 1.295 63.419 62.100 0.040 0.000 1.123 55 T CB -0.104 68.785 68.868 0.035 0.000 0.865 55 T HN 0.716 nan 8.240 nan 0.000 0.496 56 S N -1.195 114.520 115.700 0.025 0.000 2.586 56 S HA 0.296 4.766 4.470 -0.000 0.000 0.277 56 S C 0.074 174.681 174.600 0.012 0.000 1.131 56 S CA -0.935 57.276 58.200 0.018 0.000 0.848 56 S CB 1.080 64.290 63.200 0.016 0.000 1.091 56 S HN -0.175 nan 8.310 nan 0.000 0.453 57 K N 1.448 121.853 120.400 0.009 0.000 2.218 57 K HA -0.019 4.301 4.320 -0.000 0.000 0.205 57 K C 1.732 178.333 176.600 0.002 0.000 1.046 57 K CA 1.421 57.710 56.287 0.003 0.000 0.933 57 K CB -0.772 31.730 32.500 0.003 0.000 0.728 57 K HN 0.688 nan 8.250 nan 0.000 0.454 58 L N 0.545 121.770 121.223 0.004 0.000 2.265 58 L HA -0.136 4.204 4.340 -0.000 0.000 0.215 58 L C 0.537 177.409 176.870 0.003 0.000 1.117 58 L CA 0.071 54.913 54.840 0.004 0.000 0.782 58 L CB -0.340 41.723 42.059 0.006 0.000 0.914 58 L HN 0.009 nan 8.230 nan 0.000 0.441 59 L N 0.461 121.687 121.223 0.004 0.000 2.477 59 L HA 0.034 4.374 4.340 -0.000 0.000 0.272 59 L C 0.127 176.994 176.870 -0.004 0.000 1.157 59 L CA 0.466 55.308 54.840 0.003 0.000 0.889 59 L CB 0.608 42.671 42.059 0.007 0.000 1.158 59 L HN -0.225 nan 8.230 nan 0.000 0.473 60 V N 7.029 126.940 119.914 -0.005 0.000 2.540 60 V HA 0.052 4.172 4.120 -0.000 0.000 0.297 60 V C -1.745 174.340 176.094 -0.015 0.000 1.024 60 V CA -1.121 61.172 62.300 -0.010 0.000 1.105 60 V CB 0.075 31.892 31.823 -0.011 0.000 0.938 60 V HN 0.680 nan 8.190 nan 0.000 0.482 61 P HA 0.123 nan 4.420 nan 0.000 0.269 61 P C 0.317 177.599 177.300 -0.030 0.000 1.209 61 P CA 0.036 63.119 63.100 -0.028 0.000 0.776 61 P CB 0.344 32.025 31.700 -0.032 0.000 0.876 62 Q N -0.417 119.363 119.800 -0.033 0.000 2.284 62 Q HA -0.256 4.084 4.340 -0.000 0.000 0.205 62 Q C 1.026 176.997 176.000 -0.048 0.000 0.682 62 Q CA 1.427 57.207 55.803 -0.039 0.000 1.401 62 Q CB -1.370 27.344 28.738 -0.041 0.000 1.643 62 Q HN 0.549 nan 8.270 nan 0.000 0.717 63 K N 0.669 121.047 120.400 -0.036 0.000 2.056 63 K HA 0.113 4.433 4.320 -0.000 0.000 0.205 63 K C 0.778 177.357 176.600 -0.034 0.000 1.035 63 K CA 0.338 56.602 56.287 -0.038 0.000 0.955 63 K CB -0.119 32.366 32.500 -0.025 0.000 0.769 63 K HN 0.298 nan 8.250 nan 0.000 0.447 64 N N 3.089 121.780 118.700 -0.015 0.000 2.814 64 N HA -0.011 4.729 4.740 -0.000 0.000 0.304 64 N C -0.472 175.037 175.510 -0.002 0.000 1.211 64 N CA 0.147 53.195 53.050 -0.002 0.000 1.158 64 N CB 0.015 38.510 38.487 0.013 0.000 1.458 64 N HN -0.113 nan 8.380 nan 0.000 0.519 65 V N 2.037 121.936 119.914 -0.025 0.000 2.540 65 V HA -0.062 4.058 4.120 -0.000 0.000 0.297 65 V C 1.551 177.660 176.094 0.025 0.000 1.024 65 V CA 0.392 62.677 62.300 -0.025 0.000 1.105 65 V CB 0.866 32.615 31.823 -0.124 0.000 0.938 65 V HN 0.441 nan 8.190 nan 0.000 0.482 66 K N 3.756 124.183 120.400 0.046 0.000 2.141 66 K HA 0.278 4.598 4.320 -0.000 0.000 0.202 66 K C 0.547 177.118 176.600 -0.048 0.000 1.045 66 K CA 0.421 56.703 56.287 -0.009 0.000 0.971 66 K CB 0.179 32.654 32.500 -0.042 0.000 0.795 66 K HN 0.514 nan 8.250 nan 0.000 0.459 67 I N 2.746 123.364 120.570 0.080 0.000 2.618 67 I HA -0.081 4.089 4.170 -0.000 0.000 0.284 67 I C 0.077 176.283 176.117 0.148 0.000 1.146 67 I CA 0.478 61.807 61.300 0.050 0.000 1.425 67 I CB 0.443 38.505 38.000 0.105 0.000 1.383 67 I HN 0.178 nan 8.210 nan 0.000 0.562 68 Q N 4.512 124.285 119.800 -0.045 0.000 2.345 68 Q HA 0.587 4.927 4.340 -0.000 0.000 0.268 68 Q C -0.993 174.865 176.000 -0.236 0.000 1.054 68 Q CA -0.785 55.005 55.803 -0.021 0.000 0.835 68 Q CB 3.320 32.073 28.738 0.025 0.000 1.339 68 Q HN 0.513 nan 8.270 nan 0.000 0.447 69 V N 1.971 121.764 119.914 -0.202 0.000 2.713 69 V HA 0.560 4.680 4.120 -0.000 0.000 0.307 69 V C -1.031 174.915 176.094 -0.246 0.000 1.052 69 V CA -0.463 61.610 62.300 -0.378 0.000 0.967 69 V CB 1.836 33.535 31.823 -0.207 0.000 1.019 69 V HN 0.550 nan 8.190 nan 0.000 0.459 70 V N 5.973 125.688 119.914 -0.331 0.000 2.531 70 V HA 0.460 4.580 4.120 -0.000 0.000 0.301 70 V C 0.155 176.073 176.094 -0.293 0.000 1.034 70 V CA 0.401 62.514 62.300 -0.312 0.000 0.865 70 V CB 0.949 32.473 31.823 -0.498 0.000 0.995 70 V HN 1.228 nan 8.190 nan 0.000 0.424 71 D N 3.383 123.696 120.400 -0.145 0.000 3.639 71 D HA -0.269 4.371 4.640 -0.000 0.000 0.162 71 D C 1.143 177.450 176.300 0.011 0.000 1.054 71 D CA 2.125 56.106 54.000 -0.032 0.000 1.085 71 D CB -0.174 40.651 40.800 0.042 0.000 0.547 71 D HN 0.619 nan 8.370 nan 0.000 0.595 72 R N -1.645 118.929 120.500 0.125 0.000 2.487 72 R HA 0.204 4.544 4.340 -0.000 0.000 0.272 72 R C 0.660 177.064 176.300 0.173 0.000 0.928 72 R CA 0.625 56.797 56.100 0.120 0.000 1.077 72 R CB 0.428 30.786 30.300 0.097 0.000 1.265 72 R HN 0.525 nan 8.270 nan 0.000 0.537 73 H N -1.399 117.646 119.070 -0.042 0.000 2.893 73 H HA 0.346 4.902 4.556 -0.000 0.000 0.270 73 H C 0.110 175.426 175.328 -0.021 0.000 1.095 73 H CA -0.250 55.792 56.048 -0.010 0.000 1.186 73 H CB 0.432 30.180 29.762 -0.023 0.000 1.562 73 H HN -0.012 nan 8.280 nan 0.000 0.536 74 I N 1.236 121.514 120.570 -0.486 0.000 2.530 74 I HA 0.525 4.695 4.170 -0.000 0.000 0.297 74 I C 0.184 176.021 176.117 -0.467 0.000 1.011 74 I CA -1.107 59.896 61.300 -0.494 0.000 1.107 74 I CB 2.383 39.860 38.000 -0.871 0.000 1.285 74 I HN 0.201 nan 8.210 nan 0.000 0.436 75 G N 4.110 112.678 108.800 -0.387 0.000 2.461 75 G HA2 0.614 4.574 3.960 -0.000 0.000 0.323 75 G HA3 0.614 4.574 3.960 -0.000 0.000 0.323 75 G C -1.384 173.026 174.900 -0.817 0.000 1.229 75 G CA -0.261 44.347 45.100 -0.819 0.000 0.941 75 G HN 0.647 nan 8.290 nan 0.000 0.477 76 C N 0.970 119.891 119.300 -0.631 0.000 2.547 76 C HA 0.804 5.264 4.460 -0.000 0.000 0.313 76 C C -0.200 174.607 174.990 -0.305 0.000 1.191 76 C CA -0.681 58.154 59.018 -0.306 0.000 1.474 76 C CB 0.922 28.627 27.740 -0.059 0.000 2.081 76 C HN 0.646 nan 8.230 nan 0.000 0.476 77 V N 4.189 123.989 119.914 -0.191 0.000 2.971 77 V HA 0.878 4.998 4.120 -0.000 0.000 0.309 77 V C -1.805 174.233 176.094 -0.093 0.000 1.130 77 V CA -0.342 61.799 62.300 -0.265 0.000 0.964 77 V CB 2.229 33.992 31.823 -0.100 0.000 1.029 77 V HN 0.935 nan 8.190 nan 0.000 0.427 78 Y N 1.668 122.005 120.300 0.061 0.000 2.625 78 Y HA 0.873 5.423 4.550 -0.000 0.000 0.338 78 Y C -0.582 175.359 175.900 0.068 0.000 1.123 78 Y CA -1.269 56.872 58.100 0.068 0.000 1.046 78 Y CB 1.502 39.997 38.460 0.059 0.000 1.299 78 Y HN 0.405 nan 8.280 nan 0.000 0.464 79 S N 0.410 116.281 115.700 0.285 0.000 2.513 79 S HA 0.890 5.359 4.470 -0.000 0.000 0.299 79 S C 0.150 174.867 174.600 0.194 0.000 1.087 79 S CA -0.125 58.194 58.200 0.197 0.000 1.012 79 S CB 1.378 64.652 63.200 0.123 0.000 1.044 79 S HN 1.659 nan 8.310 nan 0.000 0.485 80 G N 1.408 110.307 108.800 0.164 0.000 2.250 80 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.189 80 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.189 80 G C -1.508 173.466 174.900 0.123 0.000 1.298 80 G CA -1.082 44.094 45.100 0.127 0.000 1.246 80 G HN 0.665 nan 8.290 nan 0.000 0.513 81 L N 2.501 123.780 121.223 0.094 0.000 2.407 81 L HA 0.215 4.555 4.340 -0.000 0.000 0.282 81 L C 1.959 178.874 176.870 0.075 0.000 1.110 81 L CA -0.900 53.983 54.840 0.072 0.000 0.863 81 L CB 0.458 42.542 42.059 0.041 0.000 1.207 81 L HN 0.424 nan 8.230 nan 0.000 0.454 82 I N 4.469 125.114 120.570 0.125 0.000 2.118 82 I HA -0.165 4.005 4.170 -0.000 0.000 0.241 82 I C -0.057 176.113 176.117 0.088 0.000 1.070 82 I CA 1.479 62.893 61.300 0.190 0.000 1.327 82 I CB -2.050 36.075 38.000 0.207 0.000 1.034 82 I HN 0.466 nan 8.210 nan 0.000 0.405 83 P HA -0.130 nan 4.420 nan 0.000 0.218 83 P C 1.122 178.442 177.300 0.034 0.000 1.148 83 P CA 1.412 64.540 63.100 0.046 0.000 0.822 83 P CB 0.014 31.730 31.700 0.027 0.000 0.784 84 D N -1.149 119.260 120.400 0.014 0.000 2.144 84 D HA -0.082 4.558 4.640 -0.000 0.000 0.200 84 D C 2.227 178.544 176.300 0.028 0.000 0.978 84 D CA 1.525 55.574 54.000 0.083 0.000 0.833 84 D CB -1.042 39.806 40.800 0.080 0.000 0.961 84 D HN 0.107 nan 8.370 nan 0.000 0.470 85 G N 0.505 109.090 108.800 -0.359 0.000 2.433 85 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 85 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 85 G C 1.685 176.221 174.900 -0.608 0.000 1.186 85 G CA 0.400 44.810 45.100 -1.150 0.000 0.779 85 G HN 0.198 nan 8.290 nan 0.000 0.543 86 R N -0.618 119.767 120.500 -0.191 0.000 2.083 86 R HA -0.148 4.192 4.340 -0.000 0.000 0.237 86 R C 2.355 178.693 176.300 0.062 0.000 1.137 86 R CA 1.584 57.715 56.100 0.052 0.000 0.951 86 R CB -0.620 29.749 30.300 0.116 0.000 0.851 86 R HN 0.537 nan 8.270 nan 0.000 0.434 87 H N 0.898 119.976 119.070 0.014 0.000 2.319 87 H HA -0.161 4.395 4.556 -0.000 0.000 0.297 87 H C 1.831 177.210 175.328 0.085 0.000 1.097 87 H CA 1.826 57.932 56.048 0.097 0.000 1.285 87 H CB -0.263 29.614 29.762 0.191 0.000 1.368 87 H HN 0.092 nan 8.280 nan 0.000 0.495 88 L N -0.228 120.945 121.223 -0.083 0.000 2.093 88 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 88 L C 2.345 179.035 176.870 -0.300 0.000 1.085 88 L CA 1.222 55.864 54.840 -0.329 0.000 0.755 88 L CB -0.670 41.096 42.059 -0.487 0.000 0.904 88 L HN 0.245 nan 8.230 nan 0.000 0.435 89 V N -0.066 119.750 119.914 -0.164 0.000 2.427 89 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 89 V C 2.208 178.243 176.094 -0.098 0.000 1.051 89 V CA 2.057 64.306 62.300 -0.085 0.000 1.048 89 V CB -0.860 30.981 31.823 0.030 0.000 0.666 89 V HN 0.559 nan 8.190 nan 0.000 0.456 90 N N -0.040 118.603 118.700 -0.095 0.000 2.104 90 N HA -0.246 4.494 4.740 -0.000 0.000 0.190 90 N C 2.028 177.439 175.510 -0.166 0.000 1.024 90 N CA 1.263 54.262 53.050 -0.084 0.000 0.853 90 N CB -0.149 38.322 38.487 -0.027 0.000 1.008 90 N HN 0.257 nan 8.380 nan 0.000 0.424 91 R N 1.024 121.335 120.500 -0.314 0.000 2.075 91 R HA -0.013 4.327 4.340 -0.000 0.000 0.232 91 R C 2.098 178.177 176.300 -0.369 0.000 1.126 91 R CA 1.554 57.365 56.100 -0.481 0.000 0.963 91 R CB -0.950 28.759 30.300 -0.986 0.000 0.858 91 R HN 0.210 nan 8.270 nan 0.000 0.435 92 G N -0.007 108.619 108.800 -0.291 0.000 2.422 92 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 92 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 92 G C 1.421 176.358 174.900 0.061 0.000 1.146 92 G CA 0.676 45.723 45.100 -0.088 0.000 0.769 92 G HN 0.337 nan 8.290 nan 0.000 0.547 93 R N 0.342 120.825 120.500 -0.029 0.000 2.075 93 R HA -0.006 4.334 4.340 -0.000 0.000 0.232 93 R C 2.554 178.840 176.300 -0.024 0.000 1.126 93 R CA 1.414 57.496 56.100 -0.030 0.000 0.963 93 R CB -0.222 30.054 30.300 -0.040 0.000 0.858 93 R HN 0.470 nan 8.270 nan 0.000 0.435 94 E N 0.270 120.436 120.200 -0.056 0.000 2.047 94 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 94 E C 1.881 178.465 176.600 -0.027 0.000 0.987 94 E CA 0.907 57.278 56.400 -0.049 0.000 0.799 94 E CB 0.018 29.668 29.700 -0.083 0.000 0.752 94 E HN 0.159 nan 8.360 nan 0.000 0.449 95 E N 0.885 121.053 120.200 -0.054 0.000 2.070 95 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 95 E C 1.879 178.536 176.600 0.094 0.000 1.004 95 E CA 1.518 57.908 56.400 -0.016 0.000 0.805 95 E CB -0.292 29.342 29.700 -0.109 0.000 0.744 95 E HN 0.271 nan 8.360 nan 0.000 0.451 96 A N 0.314 123.198 122.820 0.106 0.000 1.930 96 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 96 A C 2.361 180.024 177.584 0.131 0.000 1.175 96 A CA 1.917 54.019 52.037 0.109 0.000 0.627 96 A CB -0.810 18.194 19.000 0.005 0.000 0.815 96 A HN 0.323 nan 8.150 nan 0.000 0.443 97 A N 0.438 123.303 122.820 0.075 0.000 1.858 97 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 97 A C 2.571 180.194 177.584 0.064 0.000 1.190 97 A CA 2.524 54.597 52.037 0.059 0.000 0.617 97 A CB -1.127 17.887 19.000 0.022 0.000 0.827 97 A HN 1.044 nan 8.150 nan 0.000 0.443 98 S N -1.176 114.556 115.700 0.053 0.000 2.382 98 S HA -0.201 4.269 4.470 -0.000 0.000 0.228 98 S C 1.865 176.468 174.600 0.006 0.000 1.027 98 S CA 1.593 59.800 58.200 0.010 0.000 0.991 98 S CB -0.731 62.469 63.200 0.000 0.000 0.823 98 S HN 0.538 nan 8.310 nan 0.000 0.469 99 F N 2.757 122.691 119.950 -0.026 0.000 2.102 99 F HA 0.033 4.560 4.527 -0.000 0.000 0.298 99 F C 2.472 178.280 175.800 0.014 0.000 1.105 99 F CA 1.925 59.941 58.000 0.026 0.000 1.239 99 F CB -0.489 38.596 39.000 0.142 0.000 0.991 99 F HN 0.204 nan 8.300 nan 0.000 0.474 100 K N 0.638 121.246 120.400 0.347 0.000 2.097 100 K HA -0.250 4.070 4.320 -0.000 0.000 0.206 100 K C 2.358 178.974 176.600 0.027 0.000 1.049 100 K CA 1.582 58.002 56.287 0.221 0.000 0.933 100 K CB -0.312 32.290 32.500 0.169 0.000 0.717 100 K HN 0.266 nan 8.250 nan 0.000 0.442 101 K N 0.464 120.848 120.400 -0.027 0.000 2.063 101 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 101 K C 2.071 178.571 176.600 -0.167 0.000 1.048 101 K CA 1.468 57.708 56.287 -0.080 0.000 0.928 101 K CB -0.056 32.399 32.500 -0.075 0.000 0.713 101 K HN 0.167 nan 8.250 nan 0.000 0.442 102 L N -0.455 120.562 121.223 -0.342 0.000 2.298 102 L HA 0.033 4.373 4.340 -0.000 0.000 0.209 102 L C 1.127 177.699 176.870 -0.497 0.000 1.084 102 L CA 1.192 55.724 54.840 -0.513 0.000 0.816 102 L CB 0.051 41.609 42.059 -0.834 0.000 0.967 102 L HN 0.123 nan 8.230 nan 0.000 0.460 103 Y N -0.981 119.172 120.300 -0.246 0.000 2.449 103 Y HA 0.228 4.778 4.550 -0.000 0.000 0.254 103 Y C 1.823 177.670 175.900 -0.088 0.000 1.140 103 Y CA -0.087 57.870 58.100 -0.238 0.000 1.272 103 Y CB 0.052 38.197 38.460 -0.525 0.000 1.114 103 Y HN 0.145 nan 8.280 nan 0.000 0.525 104 K N -0.021 120.419 120.400 0.066 0.000 5.503 104 K HA -0.262 4.058 4.320 -0.000 0.000 0.447 104 K C 0.511 177.176 176.600 0.109 0.000 0.396 104 K CA 2.023 58.351 56.287 0.068 0.000 1.904 104 K CB -1.863 30.667 32.500 0.050 0.000 0.786 104 K HN 0.301 nan 8.250 nan 0.000 0.639 105 T N 3.401 118.053 114.554 0.162 0.000 2.888 105 T HA 0.349 4.699 4.350 -0.000 0.000 0.301 105 T C -2.528 172.311 174.700 0.232 0.000 1.001 105 T CA -1.359 60.840 62.100 0.165 0.000 1.147 105 T CB 0.668 69.643 68.868 0.177 0.000 0.931 105 T HN 0.256 nan 8.240 nan 0.000 0.541 106 P HA 0.120 nan 4.420 nan 0.000 0.268 106 P C 0.404 177.685 177.300 -0.030 0.000 1.205 106 P CA -0.354 62.732 63.100 -0.025 0.000 0.771 106 P CB 0.334 31.838 31.700 -0.327 0.000 0.858 107 I N 4.869 125.397 120.570 -0.071 0.000 2.821 107 I HA -0.049 4.121 4.170 -0.000 0.000 0.294 107 I C -1.986 174.019 176.117 -0.186 0.000 1.210 107 I CA -1.450 59.539 61.300 -0.518 0.000 1.430 107 I CB 0.206 37.854 38.000 -0.587 0.000 1.356 107 I HN 0.226 nan 8.210 nan 0.000 0.563 108 P HA 0.009 nan 4.420 nan 0.000 0.268 108 P C 0.806 178.060 177.300 -0.078 0.000 1.204 108 P CA -0.306 62.738 63.100 -0.093 0.000 0.768 108 P CB 0.496 32.145 31.700 -0.086 0.000 0.842 109 I N 5.030 125.580 120.570 -0.033 0.000 2.151 109 I HA -0.183 3.987 4.170 -0.000 0.000 0.243 109 I C -0.767 175.359 176.117 0.015 0.000 1.080 109 I CA 2.089 63.420 61.300 0.051 0.000 1.339 109 I CB -2.934 35.153 38.000 0.145 0.000 1.039 109 I HN 0.375 nan 8.210 nan 0.000 0.409 110 P HA -0.087 nan 4.420 nan 0.000 0.216 110 P C 1.773 179.003 177.300 -0.116 0.000 1.153 110 P CA 2.018 65.081 63.100 -0.062 0.000 0.848 110 P CB 0.002 31.716 31.700 0.023 0.000 0.787 111 A N -1.114 121.651 122.820 -0.091 0.000 1.902 111 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 111 A C 2.096 179.598 177.584 -0.136 0.000 1.181 111 A CA 1.319 53.298 52.037 -0.097 0.000 0.623 111 A CB -1.845 17.065 19.000 -0.149 0.000 0.818 111 A HN 0.149 nan 8.150 nan 0.000 0.443 112 F N 1.095 120.866 119.950 -0.297 0.000 2.171 112 F HA -0.039 4.488 4.527 -0.000 0.000 0.300 112 F C 2.456 178.008 175.800 -0.413 0.000 1.090 112 F CA 0.927 58.728 58.000 -0.331 0.000 1.293 112 F CB -0.471 38.351 39.000 -0.298 0.000 1.013 112 F HN 0.248 nan 8.300 nan 0.000 0.486 113 A N -0.195 122.371 122.820 -0.423 0.000 1.883 113 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 113 A C 1.939 178.983 177.584 -0.900 0.000 1.186 113 A CA 2.146 53.734 52.037 -0.749 0.000 0.624 113 A CB -1.298 17.006 19.000 -1.159 0.000 0.822 113 A HN 0.486 nan 8.150 nan 0.000 0.444 114 D N -1.351 118.748 120.400 -0.500 0.000 2.178 114 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 114 D C 2.203 178.366 176.300 -0.229 0.000 0.974 114 D CA 0.788 54.664 54.000 -0.207 0.000 0.841 114 D CB 0.042 40.844 40.800 0.004 0.000 0.953 114 D HN 0.157 nan 8.370 nan 0.000 0.478 115 R N 0.104 120.413 120.500 -0.319 0.000 2.080 115 R HA -0.091 4.249 4.340 -0.000 0.000 0.236 115 R C 2.466 178.537 176.300 -0.380 0.000 1.137 115 R CA 0.746 56.669 56.100 -0.295 0.000 0.943 115 R CB -1.070 29.033 30.300 -0.328 0.000 0.846 115 R HN 0.360 nan 8.270 nan 0.000 0.431 116 L N -0.479 120.342 121.223 -0.670 0.000 2.083 116 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 116 L C 2.519 179.181 176.870 -0.347 0.000 1.083 116 L CA 1.538 55.999 54.840 -0.633 0.000 0.752 116 L CB -1.036 40.429 42.059 -0.990 0.000 0.899 116 L HN 0.331 nan 8.230 nan 0.000 0.433 117 G N -0.773 107.839 108.800 -0.313 0.000 2.433 117 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 117 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 117 G C 1.488 176.399 174.900 0.017 0.000 1.186 117 G CA 0.232 45.319 45.100 -0.022 0.000 0.779 117 G HN 0.279 nan 8.290 nan 0.000 0.543 118 Q N -0.544 119.263 119.800 0.012 0.000 2.135 118 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 118 Q C 2.199 178.253 176.000 0.091 0.000 0.981 118 Q CA 1.198 57.029 55.803 0.045 0.000 0.856 118 Q CB -0.531 28.232 28.738 0.042 0.000 0.902 118 Q HN 0.652 nan 8.270 nan 0.000 0.425 119 Y N 1.158 121.412 120.300 -0.077 0.000 2.133 119 Y HA -0.194 4.356 4.550 -0.000 0.000 0.287 119 Y C 2.297 178.226 175.900 0.048 0.000 1.134 119 Y CA 1.131 59.216 58.100 -0.025 0.000 1.133 119 Y CB -0.338 38.021 38.460 -0.169 0.000 0.987 119 Y HN -0.161 nan 8.280 nan 0.000 0.502 120 V N 0.955 120.805 119.914 -0.108 0.000 2.407 120 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 120 V C 2.467 178.576 176.094 0.026 0.000 1.055 120 V CA 2.218 64.416 62.300 -0.170 0.000 1.049 120 V CB -0.728 30.957 31.823 -0.229 0.000 0.662 120 V HN 0.466 nan 8.190 nan 0.000 0.455 121 Q N 0.319 120.130 119.800 0.018 0.000 2.167 121 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 121 Q C 2.244 178.249 176.000 0.007 0.000 0.970 121 Q CA 1.902 57.711 55.803 0.010 0.000 0.855 121 Q CB -0.244 28.491 28.738 -0.005 0.000 0.911 121 Q HN 0.613 nan 8.270 nan 0.000 0.438 122 A N 0.051 122.902 122.820 0.050 0.000 2.019 122 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 122 A C 1.086 178.660 177.584 -0.016 0.000 1.164 122 A CA 1.449 53.499 52.037 0.022 0.000 0.644 122 A CB -0.732 18.323 19.000 0.092 0.000 0.805 122 A HN 0.459 nan 8.150 nan 0.000 0.449 123 H N -0.344 118.689 119.070 -0.061 0.000 2.607 123 H HA 0.164 4.720 4.556 -0.000 0.000 0.288 123 H C 1.274 176.556 175.328 -0.078 0.000 1.058 123 H CA 1.162 57.184 56.048 -0.043 0.000 1.178 123 H CB -0.078 29.677 29.762 -0.012 0.000 1.340 123 H HN 0.580 nan 8.280 nan 0.000 0.591 124 T N -3.572 110.948 114.554 -0.056 0.000 3.209 124 T HA 0.197 4.547 4.350 -0.000 0.000 0.295 124 T C 1.176 175.723 174.700 -0.255 0.000 0.977 124 T CA -0.173 61.852 62.100 -0.124 0.000 0.922 124 T CB -0.219 68.588 68.868 -0.102 0.000 1.152 124 T HN 0.219 nan 8.240 nan 0.000 0.527 125 L N -0.442 120.537 121.223 -0.408 0.000 2.463 125 L HA 0.449 4.789 4.340 -0.000 0.000 0.219 125 L C -0.264 176.137 176.870 -0.781 0.000 1.088 125 L CA 0.082 54.508 54.840 -0.690 0.000 0.849 125 L CB 0.191 41.633 42.059 -1.027 0.000 1.012 125 L HN 0.282 nan 8.230 nan 0.000 0.468 126 Y N -1.393 118.852 120.300 -0.092 0.000 2.570 126 Y HA 0.197 4.746 4.550 -0.000 0.000 0.345 126 Y C 0.867 176.719 175.900 -0.081 0.000 1.014 126 Y CA -1.502 56.548 58.100 -0.083 0.000 1.063 126 Y CB 0.586 38.991 38.460 -0.091 0.000 1.272 126 Y HN -0.042 nan 8.280 nan 0.000 0.477 127 N N -1.159 117.598 118.700 0.094 0.000 2.398 127 N HA -0.059 4.681 4.740 -0.000 0.000 0.188 127 N C 0.665 176.189 175.510 0.024 0.000 1.122 127 N CA 0.646 53.715 53.050 0.031 0.000 0.866 127 N CB 0.117 38.614 38.487 0.017 0.000 0.970 127 N HN 0.503 nan 8.380 nan 0.000 0.462 128 S N -0.108 115.616 115.700 0.040 0.000 2.593 128 S HA 0.107 4.577 4.470 -0.000 0.000 0.217 128 S C 0.651 175.233 174.600 -0.029 0.000 0.966 128 S CA -0.161 58.033 58.200 -0.011 0.000 0.914 128 S CB -0.445 62.725 63.200 -0.050 0.000 0.776 128 S HN 0.280 nan 8.310 nan 0.000 0.523 129 V N -1.389 118.518 119.914 -0.012 0.000 3.102 129 V HA 0.717 4.837 4.120 -0.000 0.000 0.312 129 V C -0.608 175.466 176.094 -0.033 0.000 1.135 129 V CA -1.568 60.704 62.300 -0.047 0.000 1.022 129 V CB 1.794 33.553 31.823 -0.107 0.000 1.056 129 V HN 0.354 nan 8.190 nan 0.000 0.436 130 R N 1.816 122.287 120.500 -0.049 0.000 2.589 130 R HA 0.705 5.045 4.340 -0.000 0.000 0.293 130 R C -2.826 173.432 176.300 -0.070 0.000 0.963 130 R CA -1.744 54.323 56.100 -0.054 0.000 0.905 130 R CB 2.069 32.325 30.300 -0.073 0.000 1.144 130 R HN 0.611 nan 8.270 nan 0.000 0.459 131 P HA 0.054 nan 4.420 nan 0.000 0.272 131 P C -0.960 176.285 177.300 -0.092 0.000 1.240 131 P CA -0.088 63.010 63.100 -0.004 0.000 0.791 131 P CB 0.318 32.035 31.700 0.029 0.000 0.978 132 F N 0.157 120.068 119.950 -0.065 0.000 2.495 132 F HA 0.278 4.805 4.527 0.000 0.000 0.365 132 F C 1.802 177.583 175.800 -0.032 0.000 1.090 132 F CA 0.620 58.573 58.000 -0.079 0.000 1.235 132 F CB 0.055 38.973 39.000 -0.137 0.000 1.119 132 F HN 0.294 nan 8.300 nan 0.000 0.562 133 G N 3.033 111.899 108.800 0.110 0.000 3.639 133 G HA2 0.439 4.399 3.960 -0.000 0.000 0.279 133 G HA3 0.439 4.399 3.960 -0.000 0.000 0.279 133 G C -0.817 174.145 174.900 0.104 0.000 1.312 133 G CA 0.006 45.160 45.100 0.090 0.000 1.355 133 G HN 0.578 nan 8.290 nan 0.000 0.595 134 V N -4.112 115.877 119.914 0.124 0.000 3.120 134 V HA 0.804 4.924 4.120 -0.000 0.000 0.303 134 V C -0.605 175.553 176.094 0.107 0.000 1.238 134 V CA -1.068 61.296 62.300 0.107 0.000 1.008 134 V CB 1.742 33.588 31.823 0.039 0.000 1.064 134 V HN -0.031 nan 8.190 nan 0.000 0.434 135 S N 1.269 117.048 115.700 0.132 0.000 2.454 135 S HA 0.804 5.274 4.470 -0.000 0.000 0.306 135 S C -0.207 174.499 174.600 0.176 0.000 1.100 135 S CA -0.381 57.896 58.200 0.128 0.000 1.087 135 S CB 1.643 64.910 63.200 0.112 0.000 1.019 135 S HN 0.992 nan 8.310 nan 0.000 0.480 136 T N 3.505 118.172 114.554 0.187 0.000 2.807 136 T HA 0.541 4.891 4.350 -0.000 0.000 0.279 136 T C -0.403 174.483 174.700 0.311 0.000 0.993 136 T CA -0.356 61.910 62.100 0.276 0.000 0.970 136 T CB 0.630 69.649 68.868 0.252 0.000 0.950 136 T HN 0.425 nan 8.240 nan 0.000 0.441 137 I N 5.034 125.764 120.570 0.267 0.000 2.339 137 I HA 0.611 4.781 4.170 -0.000 0.000 0.290 137 I C -0.662 175.647 176.117 0.320 0.000 0.994 137 I CA -0.794 60.630 61.300 0.206 0.000 1.191 137 I CB 0.663 38.767 38.000 0.172 0.000 1.343 137 I HN 0.650 nan 8.210 nan 0.000 0.458 138 F N 3.922 124.035 119.950 0.270 0.000 2.686 138 F HA 0.992 5.519 4.527 -0.000 0.000 0.311 138 F C -0.229 175.846 175.800 0.457 0.000 1.128 138 F CA -0.742 57.376 58.000 0.197 0.000 0.946 138 F CB 1.553 40.621 39.000 0.113 0.000 1.336 138 F HN 0.572 nan 8.300 nan 0.000 0.457 139 G N -0.762 108.388 108.800 0.583 0.000 2.315 139 G HA2 0.651 4.611 3.960 -0.000 0.000 0.294 139 G HA3 0.651 4.611 3.960 -0.000 0.000 0.294 139 G C -1.129 174.026 174.900 0.426 0.000 1.300 139 G CA -0.014 45.390 45.100 0.507 0.000 0.843 139 G HN 2.012 nan 8.290 nan 0.000 0.527 140 G N -2.300 106.692 108.800 0.321 0.000 2.341 140 G HA2 0.620 4.580 3.960 -0.000 0.000 0.299 140 G HA3 0.620 4.580 3.960 -0.000 0.000 0.299 140 G C -1.850 173.198 174.900 0.245 0.000 1.274 140 G CA 0.286 45.526 45.100 0.234 0.000 0.853 140 G HN 1.453 nan 8.290 nan 0.000 0.493 141 V N 1.695 121.738 119.914 0.216 0.000 2.483 141 V HA 0.699 4.819 4.120 -0.000 0.000 0.295 141 V C -0.397 175.832 176.094 0.224 0.000 1.035 141 V CA -0.026 62.391 62.300 0.196 0.000 0.896 141 V CB 1.435 33.313 31.823 0.093 0.000 0.986 141 V HN 1.118 nan 8.190 nan 0.000 0.447 142 D N 2.283 122.814 120.400 0.218 0.000 2.867 142 D HA 0.233 4.873 4.640 -0.000 0.000 0.308 142 D C 0.899 177.268 176.300 0.114 0.000 1.202 142 D CA -0.786 53.303 54.000 0.148 0.000 1.035 142 D CB 0.681 41.564 40.800 0.138 0.000 1.427 142 D HN 0.202 nan 8.370 nan 0.000 0.570 143 K N -0.758 119.689 120.400 0.079 0.000 2.173 143 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 143 K C -0.228 176.424 176.600 0.087 0.000 1.046 143 K CA 1.576 57.902 56.287 0.065 0.000 0.929 143 K CB -0.512 32.020 32.500 0.053 0.000 0.720 143 K HN 0.470 nan 8.250 nan 0.000 0.453 144 N N -0.084 118.707 118.700 0.151 0.000 2.535 144 N HA 0.232 4.972 4.740 -0.000 0.000 0.294 144 N C -0.101 175.489 175.510 0.133 0.000 1.408 144 N CA 0.263 53.404 53.050 0.151 0.000 0.927 144 N CB 1.423 40.020 38.487 0.183 0.000 1.276 144 N HN 0.368 nan 8.380 nan 0.000 0.505 145 G N 0.167 109.021 108.800 0.090 0.000 2.545 145 G HA2 0.080 4.040 3.960 -0.000 0.000 0.216 145 G HA3 0.080 4.040 3.960 -0.000 0.000 0.216 145 G C -0.709 174.168 174.900 -0.038 0.000 1.314 145 G CA -0.541 44.551 45.100 -0.013 0.000 0.906 145 G HN 0.549 nan 8.290 nan 0.000 0.563 146 A N -0.262 122.446 122.820 -0.186 0.000 2.304 146 A HA 0.842 5.162 4.320 -0.000 0.000 0.301 146 A C -0.278 177.045 177.584 -0.435 0.000 1.132 146 A CA 0.217 52.167 52.037 -0.146 0.000 0.819 146 A CB 0.837 19.778 19.000 -0.098 0.000 1.094 146 A HN 1.422 nan 8.150 nan 0.000 0.492 147 H N -0.340 118.751 119.070 0.035 0.000 2.865 147 H HA 0.583 5.139 4.556 -0.000 0.000 0.362 147 H C -1.250 174.048 175.328 -0.050 0.000 1.114 147 H CA -0.426 55.613 56.048 -0.016 0.000 1.208 147 H CB 1.612 31.464 29.762 0.150 0.000 1.727 147 H HN 0.602 nan 8.280 nan 0.000 0.534 148 L N 3.221 124.359 121.223 -0.142 0.000 2.362 148 L HA 0.584 4.924 4.340 -0.000 0.000 0.275 148 L C -1.797 174.873 176.870 -0.335 0.000 0.998 148 L CA -0.395 54.368 54.840 -0.129 0.000 0.820 148 L CB 0.754 42.754 42.059 -0.098 0.000 1.270 148 L HN 0.621 nan 8.230 nan 0.000 0.415 149 Y N 4.199 124.337 120.300 -0.270 0.000 2.581 149 Y HA 0.719 5.269 4.550 -0.000 0.000 0.345 149 Y C -0.445 175.182 175.900 -0.454 0.000 1.036 149 Y CA -0.722 57.165 58.100 -0.355 0.000 1.042 149 Y CB 2.333 40.302 38.460 -0.818 0.000 1.289 149 Y HN 0.583 nan 8.280 nan 0.000 0.471 150 M N 3.106 122.718 119.600 0.021 0.000 2.267 150 M HA 0.532 5.012 4.480 -0.000 0.000 0.289 150 M C -2.407 174.037 176.300 0.240 0.000 1.043 150 M CA -0.920 54.373 55.300 -0.011 0.000 0.928 150 M CB 1.448 33.832 32.600 -0.361 0.000 1.613 150 M HN 0.616 nan 8.290 nan 0.000 0.450 151 L N 4.956 126.341 121.223 0.269 0.000 2.313 151 L HA 0.605 4.945 4.340 -0.000 0.000 0.283 151 L C -0.806 176.155 176.870 0.151 0.000 1.013 151 L CA 0.104 55.096 54.840 0.252 0.000 0.816 151 L CB 1.327 43.519 42.059 0.223 0.000 1.236 151 L HN 0.616 nan 8.230 nan 0.000 0.419 152 E N 5.378 125.655 120.200 0.129 0.000 2.250 152 E HA 0.357 4.707 4.350 -0.000 0.000 0.269 152 E C -2.037 174.606 176.600 0.071 0.000 1.018 152 E CA -2.267 54.193 56.400 0.099 0.000 0.873 152 E CB 0.698 30.459 29.700 0.102 0.000 1.134 152 E HN 0.405 nan 8.360 nan 0.000 0.403 153 P HA -0.178 nan 4.420 nan 0.000 0.220 153 P C 1.171 178.510 177.300 0.064 0.000 1.144 153 P CA 1.587 64.740 63.100 0.088 0.000 0.800 153 P CB 0.209 31.966 31.700 0.095 0.000 0.772 154 S N -2.378 113.346 115.700 0.040 0.000 2.522 154 S HA 0.151 4.621 4.470 -0.000 0.000 0.227 154 S C 1.758 176.359 174.600 0.001 0.000 0.986 154 S CA 0.822 59.028 58.200 0.011 0.000 0.929 154 S CB -1.033 62.168 63.200 0.001 0.000 0.769 154 S HN 0.287 nan 8.310 nan 0.000 0.529 155 G N 0.553 109.362 108.800 0.013 0.000 2.195 155 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.224 155 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.224 155 G C 0.166 175.071 174.900 0.008 0.000 0.990 155 G CA 0.169 45.275 45.100 0.011 0.000 0.639 155 G HN 0.942 nan 8.290 nan 0.000 0.514 156 S N 0.447 116.118 115.700 -0.049 0.000 2.564 156 S HA 0.681 5.151 4.470 -0.000 0.000 0.278 156 S C -0.179 174.343 174.600 -0.130 0.000 1.333 156 S CA 0.545 58.618 58.200 -0.211 0.000 1.048 156 S CB 0.421 63.528 63.200 -0.155 0.000 0.900 156 S HN 1.700 nan 8.310 nan 0.000 0.505 157 Y N 1.103 121.142 120.300 -0.435 0.000 2.592 157 Y HA 0.766 5.316 4.550 -0.000 0.000 0.334 157 Y C -1.777 173.872 175.900 -0.419 0.000 1.136 157 Y CA -1.765 56.209 58.100 -0.209 0.000 1.042 157 Y CB 0.201 38.664 38.460 0.006 0.000 1.325 157 Y HN 0.686 nan 8.280 nan 0.000 0.457 158 W N 0.556 122.189 121.300 0.555 0.000 3.018 158 W HA 0.732 5.392 4.660 -0.000 0.000 0.352 158 W C -0.175 176.620 176.519 0.460 0.000 1.230 158 W CA -1.414 56.142 57.345 0.353 0.000 1.162 158 W CB 1.896 31.347 29.460 -0.015 0.000 1.483 158 W HN 0.930 nan 8.180 nan 0.000 0.584 159 G N 0.392 109.413 108.800 0.369 0.000 2.395 159 G HA2 0.569 4.529 3.960 -0.000 0.000 0.283 159 G HA3 0.569 4.529 3.960 -0.000 0.000 0.283 159 G C -1.966 172.883 174.900 -0.083 0.000 1.178 159 G CA -0.070 44.974 45.100 -0.093 0.000 0.837 159 G HN 0.315 nan 8.290 nan 0.000 0.518 160 Y N -0.343 119.868 120.300 -0.148 0.000 2.602 160 Y HA 0.428 4.978 4.550 -0.000 0.000 0.342 160 Y C 1.289 177.128 175.900 -0.102 0.000 1.029 160 Y CA -1.090 56.966 58.100 -0.074 0.000 1.080 160 Y CB 2.632 41.075 38.460 -0.028 0.000 1.284 160 Y HN 0.494 nan 8.280 nan 0.000 0.485 161 K N 0.510 120.960 120.400 0.084 0.000 2.202 161 K HA 0.341 4.661 4.320 -0.000 0.000 0.201 161 K C 0.345 176.966 176.600 0.033 0.000 1.051 161 K CA 0.644 56.940 56.287 0.015 0.000 0.977 161 K CB 0.569 33.065 32.500 -0.007 0.000 0.792 161 K HN 0.774 nan 8.250 nan 0.000 0.469 162 G N -0.021 108.840 108.800 0.101 0.000 2.696 162 G HA2 0.676 4.636 3.960 -0.000 0.000 0.295 162 G HA3 0.676 4.636 3.960 -0.000 0.000 0.295 162 G C -1.893 173.066 174.900 0.099 0.000 1.398 162 G CA -0.510 44.628 45.100 0.063 0.000 0.920 162 G HN 0.126 nan 8.290 nan 0.000 0.492 163 A N -0.461 122.352 122.820 -0.013 0.000 2.574 163 A HA 1.048 5.368 4.320 -0.000 0.000 0.297 163 A C -0.491 177.053 177.584 -0.066 0.000 1.062 163 A CA 0.005 51.967 52.037 -0.126 0.000 0.686 163 A CB 1.687 20.445 19.000 -0.404 0.000 1.285 163 A HN 2.432 nan 8.150 nan 0.000 0.403 164 A N 0.304 123.091 122.820 -0.055 0.000 2.572 164 A HA 0.974 5.294 4.320 -0.000 0.000 0.295 164 A C -0.529 177.057 177.584 0.002 0.000 1.072 164 A CA -0.010 52.023 52.037 -0.007 0.000 0.691 164 A CB 1.711 20.720 19.000 0.016 0.000 1.291 164 A HN 2.021 nan 8.150 nan 0.000 0.404 165 T N -0.608 113.961 114.554 0.025 0.000 2.885 165 T HA 0.758 5.108 4.350 -0.000 0.000 0.322 165 T C -0.139 174.590 174.700 0.048 0.000 1.387 165 T CA 1.093 63.218 62.100 0.042 0.000 1.041 165 T CB 1.187 70.088 68.868 0.055 0.000 1.287 165 T HN 2.864 nan 8.240 nan 0.000 0.491 166 G N 2.745 111.576 108.800 0.051 0.000 2.362 166 G HA2 0.006 3.966 3.960 -0.000 0.000 0.517 166 G HA3 0.006 3.966 3.960 -0.000 0.000 0.517 166 G C 0.226 175.145 174.900 0.032 0.000 1.256 166 G CA 0.397 45.525 45.100 0.047 0.000 1.027 166 G HN 0.933 nan 8.290 nan 0.000 0.491 167 K N -0.273 120.140 120.400 0.021 0.000 2.001 167 K HA 0.021 4.341 4.320 -0.000 0.000 0.214 167 K C 2.281 178.879 176.600 -0.004 0.000 1.050 167 K CA 2.740 59.031 56.287 0.006 0.000 0.934 167 K CB -0.793 31.703 32.500 -0.007 0.000 0.718 167 K HN 1.095 nan 8.250 nan 0.000 0.443 168 G N 0.281 109.073 108.800 -0.014 0.000 3.518 168 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.273 168 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.273 168 G C 0.839 175.738 174.900 -0.001 0.000 1.199 168 G CA -0.119 44.970 45.100 -0.019 0.000 0.899 168 G HN 0.361 nan 8.290 nan 0.000 0.533 169 R N -0.139 120.368 120.500 0.012 0.000 2.127 169 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 169 R C 1.722 178.036 176.300 0.025 0.000 1.134 169 R CA 1.653 57.767 56.100 0.023 0.000 0.975 169 R CB -0.228 30.092 30.300 0.033 0.000 0.865 169 R HN 0.349 nan 8.270 nan 0.000 0.447 170 Q N 1.145 120.957 119.800 0.021 0.000 2.046 170 Q HA -0.022 4.318 4.340 -0.000 0.000 0.200 170 Q C 2.344 178.355 176.000 0.018 0.000 0.975 170 Q CA 2.207 58.023 55.803 0.022 0.000 0.836 170 Q CB -0.041 28.707 28.738 0.017 0.000 0.896 170 Q HN 0.354 nan 8.270 nan 0.000 0.428 171 S N 1.210 116.917 115.700 0.011 0.000 2.353 171 S HA -0.245 4.225 4.470 -0.000 0.000 0.222 171 S C 2.131 176.743 174.600 0.020 0.000 1.035 171 S CA 1.156 59.363 58.200 0.012 0.000 1.025 171 S CB -0.801 62.402 63.200 0.004 0.000 0.902 171 S HN 0.523 nan 8.310 nan 0.000 0.440 172 A N 2.230 125.062 122.820 0.021 0.000 1.873 172 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 172 A C 2.092 179.695 177.584 0.032 0.000 1.193 172 A CA 1.884 53.938 52.037 0.028 0.000 0.629 172 A CB -0.663 18.351 19.000 0.025 0.000 0.826 172 A HN 0.490 nan 8.150 nan 0.000 0.447 173 K N -0.465 119.956 120.400 0.034 0.000 2.103 173 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 173 K C 2.302 178.924 176.600 0.036 0.000 1.048 173 K CA 1.161 57.474 56.287 0.042 0.000 0.930 173 K CB -0.373 32.156 32.500 0.050 0.000 0.716 173 K HN 0.488 nan 8.250 nan 0.000 0.444 174 A N 1.805 124.643 122.820 0.030 0.000 1.877 174 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 174 A C 2.002 179.602 177.584 0.026 0.000 1.186 174 A CA 1.442 53.494 52.037 0.025 0.000 0.620 174 A CB -0.260 18.753 19.000 0.021 0.000 0.822 174 A HN 0.161 nan 8.150 nan 0.000 0.443 175 E N 0.017 120.235 120.200 0.030 0.000 2.051 175 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 175 E C 2.086 178.707 176.600 0.035 0.000 0.991 175 E CA 0.701 57.122 56.400 0.035 0.000 0.799 175 E CB -0.505 29.221 29.700 0.043 0.000 0.748 175 E HN 0.424 nan 8.360 nan 0.000 0.449 176 L N 1.478 122.722 121.223 0.035 0.000 2.042 176 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 176 L C 2.182 179.069 176.870 0.029 0.000 1.076 176 L CA 1.640 56.500 54.840 0.033 0.000 0.749 176 L CB -1.214 40.867 42.059 0.038 0.000 0.893 176 L HN 0.231 nan 8.230 nan 0.000 0.432 177 E N -0.304 119.913 120.200 0.029 0.000 2.153 177 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 177 E C 2.108 178.718 176.600 0.016 0.000 0.988 177 E CA 0.900 57.312 56.400 0.021 0.000 0.811 177 E CB 0.016 29.728 29.700 0.020 0.000 0.746 177 E HN 0.525 nan 8.360 nan 0.000 0.466 178 K N 0.659 121.071 120.400 0.019 0.000 2.025 178 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 178 K C 2.294 178.904 176.600 0.018 0.000 1.049 178 K CA 0.753 57.051 56.287 0.018 0.000 0.933 178 K CB -0.123 32.391 32.500 0.023 0.000 0.714 178 K HN 0.081 nan 8.250 nan 0.000 0.438 179 L N 1.260 122.496 121.223 0.022 0.000 2.013 179 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 179 L C 1.389 178.264 176.870 0.008 0.000 1.073 179 L CA 0.793 55.644 54.840 0.018 0.000 0.753 179 L CB -0.514 41.556 42.059 0.018 0.000 0.890 179 L HN -0.016 nan 8.230 nan 0.000 0.432 185 S N 1.812 117.501 115.700 -0.018 0.000 2.693 185 S HA 0.790 5.260 4.470 -0.000 0.000 0.276 185 S C 1.127 175.744 174.600 0.028 0.000 1.192 185 S CA -0.029 58.170 58.200 -0.002 0.000 0.994 185 S CB 1.491 64.691 63.200 -0.001 0.000 1.012 185 S HN 1.294 nan 8.310 nan 0.000 0.550 186 A N 1.718 124.580 122.820 0.070 0.000 1.865 186 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 186 A C 2.299 180.047 177.584 0.273 0.000 1.191 186 A CA 1.722 53.879 52.037 0.200 0.000 0.623 186 A CB -1.035 18.073 19.000 0.179 0.000 0.826 186 A HN 0.812 nan 8.150 nan 0.000 0.444 187 R N -0.323 120.314 120.500 0.230 0.000 2.103 187 R HA -0.108 4.232 4.340 -0.000 0.000 0.242 187 R C 2.202 178.464 176.300 -0.063 0.000 1.142 187 R CA 1.676 57.831 56.100 0.092 0.000 0.960 187 R CB -0.373 29.962 30.300 0.058 0.000 0.858 187 R HN 0.574 nan 8.270 nan 0.000 0.439 188 E N -0.384 119.778 120.200 -0.063 0.000 2.072 188 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 188 E C 1.884 178.402 176.600 -0.136 0.000 0.985 188 E CA 1.341 57.657 56.400 -0.139 0.000 0.801 188 E CB -0.255 29.386 29.700 -0.099 0.000 0.750 188 E HN 0.341 nan 8.360 nan 0.000 0.452 189 A N 0.824 123.605 122.820 -0.064 0.000 1.940 189 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 189 A C 2.586 180.123 177.584 -0.079 0.000 1.176 189 A CA 1.522 53.527 52.037 -0.053 0.000 0.631 189 A CB -0.667 18.320 19.000 -0.021 0.000 0.814 189 A HN 0.146 nan 8.150 nan 0.000 0.446 190 V N 0.083 119.927 119.914 -0.116 0.000 2.261 190 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 190 V C 2.487 178.489 176.094 -0.153 0.000 1.047 190 V CA 2.484 64.670 62.300 -0.189 0.000 1.015 190 V CB -0.699 30.901 31.823 -0.371 0.000 0.642 190 V HN 0.576 nan 8.190 nan 0.000 0.446 191 K N -0.508 119.760 120.400 -0.221 0.000 2.002 191 K HA -0.247 4.073 4.320 -0.000 0.000 0.209 191 K C 2.319 178.881 176.600 -0.063 0.000 1.048 191 K CA 1.640 57.767 56.287 -0.266 0.000 0.930 191 K CB -0.305 31.707 32.500 -0.813 0.000 0.714 191 K HN 0.241 nan 8.250 nan 0.000 0.438 192 Q N 0.561 120.302 119.800 -0.099 0.000 2.181 192 Q HA -0.118 4.222 4.340 -0.000 0.000 0.205 192 Q C 1.782 177.839 176.000 0.094 0.000 0.980 192 Q CA 1.779 57.625 55.803 0.071 0.000 0.862 192 Q CB -0.255 28.490 28.738 0.011 0.000 0.905 192 Q HN 0.380 nan 8.270 nan 0.000 0.429 193 A N -0.356 122.490 122.820 0.044 0.000 1.872 193 A HA 0.039 4.359 4.320 -0.000 0.000 0.214 193 A C 2.216 179.873 177.584 0.122 0.000 1.187 193 A CA 1.490 53.561 52.037 0.057 0.000 0.614 193 A CB -0.968 18.039 19.000 0.011 0.000 0.826 193 A HN 0.411 nan 8.150 nan 0.000 0.442 194 A N -0.183 122.721 122.820 0.140 0.000 1.978 194 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 194 A C 2.106 179.893 177.584 0.338 0.000 1.170 194 A CA 2.056 54.238 52.037 0.242 0.000 0.636 194 A CB -0.404 18.706 19.000 0.183 0.000 0.810 194 A HN 0.577 nan 8.150 nan 0.000 0.448 195 K N -0.187 120.374 120.400 0.268 0.000 1.991 195 K HA -0.017 4.303 4.320 -0.000 0.000 0.207 195 K C 1.813 178.543 176.600 0.217 0.000 1.045 195 K CA 1.401 57.824 56.287 0.227 0.000 0.937 195 K CB -0.330 32.303 32.500 0.222 0.000 0.720 195 K HN 0.440 nan 8.250 nan 0.000 0.438 196 I N 1.665 122.333 120.570 0.164 0.000 2.315 196 I HA -0.306 3.864 4.170 -0.000 0.000 0.251 196 I C 2.148 178.327 176.117 0.103 0.000 1.125 196 I CA 0.813 62.181 61.300 0.113 0.000 1.392 196 I CB -0.297 37.753 38.000 0.082 0.000 1.065 196 I HN 0.279 nan 8.210 nan 0.000 0.424 197 I N -0.188 120.463 120.570 0.133 0.000 2.286 197 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 197 I C 2.505 178.606 176.117 -0.026 0.000 1.104 197 I CA 1.783 63.113 61.300 0.050 0.000 1.397 197 I CB -1.122 36.930 38.000 0.087 0.000 1.072 197 I HN 0.193 nan 8.210 nan 0.000 0.417 198 Y N 0.585 120.924 120.300 0.064 0.000 2.224 198 Y HA -0.155 4.395 4.550 -0.000 0.000 0.289 198 Y C 1.503 177.432 175.900 0.048 0.000 1.146 198 Y CA 0.550 58.712 58.100 0.103 0.000 1.182 198 Y CB -0.413 38.150 38.460 0.171 0.000 0.983 198 Y HN 0.019 nan 8.280 nan 0.000 0.524 202 H N 0.733 119.642 119.070 -0.267 0.000 2.563 202 H HA 0.198 4.754 4.556 -0.000 0.000 0.272 202 H C 1.465 176.675 175.328 -0.197 0.000 1.005 202 H CA 1.684 57.499 56.048 -0.389 0.000 1.171 202 H CB 0.188 29.461 29.762 -0.814 0.000 1.351 202 H HN 0.468 nan 8.280 nan 0.000 0.602 203 E N 0.180 120.263 120.200 -0.194 0.000 2.152 203 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 203 E C 0.570 177.060 176.600 -0.183 0.000 0.983 203 E CA 0.993 57.292 56.400 -0.169 0.000 0.818 203 E CB 0.005 29.666 29.700 -0.064 0.000 0.758 203 E HN 0.553 nan 8.360 nan 0.000 0.467 204 D N -0.513 119.792 120.400 -0.158 0.000 2.504 204 D HA 0.093 4.733 4.640 -0.000 0.000 0.243 204 D C 0.022 176.229 176.300 -0.155 0.000 1.203 204 D CA 0.253 54.182 54.000 -0.118 0.000 0.847 204 D CB -0.301 40.455 40.800 -0.074 0.000 0.973 204 D HN 0.152 nan 8.370 nan 0.000 0.490 205 N N 0.052 118.595 118.700 -0.262 0.000 1.973 205 N HA -0.096 4.644 4.740 -0.000 0.000 0.219 205 N C -0.764 174.478 175.510 -0.446 0.000 1.447 205 N CA -0.251 52.632 53.050 -0.278 0.000 0.825 205 N CB 0.237 38.583 38.487 -0.236 0.000 1.096 205 N HN -0.016 nan 8.380 nan 0.000 0.595 206 K N 1.236 121.369 120.400 -0.446 0.000 2.255 206 K HA -0.033 4.287 4.320 -0.000 0.000 0.269 206 K C -0.999 175.536 176.600 -0.108 0.000 1.158 206 K CA 0.402 56.484 56.287 -0.342 0.000 1.155 206 K CB 0.053 32.454 32.500 -0.165 0.000 0.889 206 K HN 0.047 nan 8.250 nan 0.000 0.440 207 D N 3.519 124.034 120.400 0.191 0.000 2.269 207 D HA 0.477 5.117 4.640 -0.000 0.000 0.244 207 D C -0.800 175.600 176.300 0.167 0.000 0.992 207 D CA -0.781 53.333 54.000 0.190 0.000 0.894 207 D CB 0.884 41.726 40.800 0.070 0.000 1.248 207 D HN 0.466 nan 8.370 nan 0.000 0.468 208 F N -0.310 119.513 119.950 -0.212 0.000 2.654 208 F HA 0.680 5.207 4.527 -0.000 0.000 0.334 208 F C -0.778 174.888 175.800 -0.224 0.000 1.078 208 F CA -1.005 56.837 58.000 -0.263 0.000 0.986 208 F CB 1.424 40.114 39.000 -0.517 0.000 1.362 208 F HN 0.188 nan 8.300 nan 0.000 0.498 209 E N 1.985 122.040 120.200 -0.242 0.000 2.224 209 E HA 0.446 4.795 4.350 -0.000 0.000 0.265 209 E C -1.974 174.575 176.600 -0.085 0.000 0.878 209 E CA -1.101 55.126 56.400 -0.289 0.000 0.759 209 E CB 2.200 31.832 29.700 -0.113 0.000 1.164 209 E HN 0.793 nan 8.360 nan 0.000 0.414 210 L N 3.456 124.596 121.223 -0.138 0.000 2.350 210 L HA 0.451 4.791 4.340 -0.000 0.000 0.275 210 L C -0.769 176.147 176.870 0.076 0.000 1.099 210 L CA 0.209 55.096 54.840 0.078 0.000 0.808 210 L CB 1.304 43.448 42.059 0.141 0.000 1.149 210 L HN 0.645 nan 8.230 nan 0.000 0.442 211 E N 4.613 124.881 120.200 0.114 0.000 2.275 211 E HA 0.582 4.932 4.350 -0.000 0.000 0.270 211 E C -1.640 175.039 176.600 0.133 0.000 0.882 211 E CA -0.532 55.946 56.400 0.130 0.000 0.758 211 E CB 1.529 31.318 29.700 0.148 0.000 1.195 211 E HN 0.656 nan 8.360 nan 0.000 0.419 212 I N 2.298 122.941 120.570 0.122 0.000 2.686 212 I HA 0.409 4.579 4.170 -0.000 0.000 0.295 212 I C -0.525 175.596 176.117 0.008 0.000 1.114 212 I CA -0.725 60.607 61.300 0.053 0.000 1.038 212 I CB 2.200 40.177 38.000 -0.039 0.000 1.238 212 I HN 0.513 nan 8.210 nan 0.000 0.420 213 S N 3.869 119.556 115.700 -0.022 0.000 2.618 213 S HA 0.843 5.313 4.470 -0.000 0.000 0.277 213 S C -1.897 172.773 174.600 0.116 0.000 1.138 213 S CA -0.634 57.478 58.200 -0.146 0.000 0.844 213 S CB 2.685 65.608 63.200 -0.461 0.000 1.127 213 S HN 0.762 nan 8.310 nan 0.000 0.474 214 W N -0.569 120.594 121.300 -0.229 0.000 3.137 214 W HA 0.752 5.412 4.660 -0.000 0.000 0.324 214 W C -2.013 174.433 176.519 -0.122 0.000 1.253 214 W CA -2.221 55.056 57.345 -0.114 0.000 1.183 214 W CB 0.627 30.022 29.460 -0.109 0.000 1.424 214 W HN 1.005 nan 8.180 nan 0.000 0.566 215 C N 3.346 122.676 119.300 0.049 0.000 2.547 215 C HA 0.733 5.193 4.460 -0.000 0.000 0.327 215 C C -0.689 174.206 174.990 -0.158 0.000 1.076 215 C CA -0.004 58.978 59.018 -0.061 0.000 1.390 215 C CB -0.144 27.689 27.740 0.154 0.000 1.918 215 C HN 0.680 nan 8.230 nan 0.000 0.438 216 S N 4.193 119.678 115.700 -0.357 0.000 2.521 216 S HA 0.503 4.973 4.470 -0.000 0.000 0.295 216 S C 0.512 174.960 174.600 -0.253 0.000 1.098 216 S CA -0.631 57.377 58.200 -0.320 0.000 0.999 216 S CB 1.343 64.238 63.200 -0.507 0.000 1.034 216 S HN 0.801 nan 8.310 nan 0.000 0.483 217 L N 4.848 125.979 121.223 -0.154 0.000 2.046 217 L HA 0.066 4.406 4.340 -0.000 0.000 0.208 217 L C 2.007 178.800 176.870 -0.129 0.000 1.077 217 L CA 2.583 57.356 54.840 -0.111 0.000 0.747 217 L CB -0.844 41.173 42.059 -0.070 0.000 0.896 217 L HN 0.852 nan 8.230 nan 0.000 0.432 218 S N -1.685 113.927 115.700 -0.147 0.000 2.767 218 S HA 0.348 4.818 4.470 -0.000 0.000 0.253 218 S C 1.141 175.632 174.600 -0.181 0.000 1.082 218 S CA -0.015 58.107 58.200 -0.131 0.000 1.148 218 S CB -0.380 62.764 63.200 -0.095 0.000 0.808 218 S HN 0.424 nan 8.310 nan 0.000 0.466 219 G N 0.564 109.312 108.800 -0.087 0.000 3.146 219 G HA2 0.350 4.310 3.960 -0.000 0.000 0.238 219 G HA3 0.350 4.310 3.960 -0.000 0.000 0.238 219 G C 0.124 175.034 174.900 0.017 0.000 1.022 219 G CA -0.376 44.706 45.100 -0.029 0.000 0.880 219 G HN 0.485 nan 8.290 nan 0.000 0.533 220 L N 1.347 122.565 121.223 -0.009 0.000 2.357 220 L HA 0.401 4.741 4.340 -0.000 0.000 0.273 220 L C 0.271 177.165 176.870 0.040 0.000 1.080 220 L CA -1.175 53.693 54.840 0.046 0.000 0.803 220 L CB 1.208 43.288 42.059 0.034 0.000 1.174 220 L HN 0.120 nan 8.230 nan 0.000 0.443 221 H N 4.047 123.125 119.070 0.014 0.000 2.803 221 H HA 0.320 4.876 4.556 -0.000 0.000 0.330 221 H C -1.167 174.177 175.328 0.028 0.000 1.057 221 H CA 0.221 56.274 56.048 0.007 0.000 1.458 221 H CB 0.774 30.518 29.762 -0.030 0.000 1.470 221 H HN 0.586 nan 8.280 nan 0.000 0.560 222 K N 4.142 124.226 120.400 -0.527 0.000 2.536 222 K HA 0.234 4.554 4.320 -0.000 0.000 0.269 222 K C -1.250 175.213 176.600 -0.229 0.000 0.965 222 K CA -0.778 55.402 56.287 -0.178 0.000 0.860 222 K CB 1.772 34.317 32.500 0.075 0.000 1.423 222 K HN 0.223 nan 8.250 nan 0.000 0.438 223 F N 1.039 121.005 119.950 0.026 0.000 2.396 223 F HA 0.198 4.725 4.527 -0.000 0.000 0.343 223 F C 0.450 176.263 175.800 0.021 0.000 1.104 223 F CA -0.675 57.346 58.000 0.035 0.000 1.161 223 F CB 1.141 40.171 39.000 0.050 0.000 1.146 223 F HN 0.034 nan 8.300 nan 0.000 0.522 224 V N 4.578 124.515 119.914 0.039 0.000 2.427 224 V HA 0.256 4.376 4.120 -0.000 0.000 0.268 224 V C -0.063 176.032 176.094 0.002 0.000 1.046 224 V CA -0.311 61.910 62.300 -0.132 0.000 0.970 224 V CB 0.384 31.974 31.823 -0.389 0.000 1.001 224 V HN 0.720 nan 8.190 nan 0.000 0.476 225 K N 2.602 123.011 120.400 0.015 0.000 2.283 225 K HA 0.818 5.138 4.320 -0.000 0.000 0.257 225 K C 0.874 177.475 176.600 0.002 0.000 1.066 225 K CA -0.188 56.113 56.287 0.024 0.000 0.891 225 K CB 1.522 34.052 32.500 0.051 0.000 1.438 225 K HN 0.741 nan 8.250 nan 0.000 0.464 226 G N 1.149 109.951 108.800 0.002 0.000 2.651 226 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.315 226 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.315 226 G C 0.437 175.330 174.900 -0.012 0.000 1.258 226 G CA 1.019 46.118 45.100 -0.002 0.000 1.002 226 G HN 0.695 nan 8.290 nan 0.000 0.551 227 D N -0.048 120.347 120.400 -0.009 0.000 2.078 227 D HA -0.023 4.617 4.640 -0.000 0.000 0.193 227 D C 2.538 178.818 176.300 -0.033 0.000 0.990 227 D CA 1.449 55.440 54.000 -0.015 0.000 0.827 227 D CB -0.469 40.328 40.800 -0.006 0.000 0.975 227 D HN 0.340 nan 8.370 nan 0.000 0.451 228 L N 0.568 121.763 121.223 -0.046 0.000 2.129 228 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 228 L C 1.963 178.763 176.870 -0.117 0.000 1.087 228 L CA 1.245 56.029 54.840 -0.093 0.000 0.757 228 L CB -0.567 41.412 42.059 -0.134 0.000 0.896 228 L HN 0.039 nan 8.230 nan 0.000 0.434 229 L N -0.701 120.468 121.223 -0.089 0.000 2.007 229 L HA -0.165 4.175 4.340 -0.000 0.000 0.205 229 L C 2.549 179.395 176.870 -0.040 0.000 1.073 229 L CA 2.060 56.857 54.840 -0.072 0.000 0.744 229 L CB -1.118 40.916 42.059 -0.041 0.000 0.898 229 L HN 0.411 nan 8.230 nan 0.000 0.435 230 Q N 0.244 120.027 119.800 -0.029 0.000 2.112 230 Q HA -0.302 4.038 4.340 -0.000 0.000 0.206 230 Q C 2.194 178.182 176.000 -0.020 0.000 0.987 230 Q CA 2.365 58.156 55.803 -0.020 0.000 0.858 230 Q CB -0.458 28.269 28.738 -0.018 0.000 0.905 230 Q HN 0.707 nan 8.270 nan 0.000 0.420 231 E N -1.036 119.149 120.200 -0.026 0.000 2.058 231 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 231 E C 1.709 178.310 176.600 0.000 0.000 0.997 231 E CA 1.334 57.723 56.400 -0.018 0.000 0.801 231 E CB -0.337 29.342 29.700 -0.035 0.000 0.746 231 E HN 0.448 nan 8.360 nan 0.000 0.450 232 A N 0.925 123.730 122.820 -0.024 0.000 1.969 232 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 232 A C 2.188 179.797 177.584 0.041 0.000 1.169 232 A CA 1.010 53.052 52.037 0.008 0.000 0.635 232 A CB -0.507 18.465 19.000 -0.048 0.000 0.810 232 A HN 0.372 nan 8.150 nan 0.000 0.445 233 I N -0.033 120.538 120.570 0.002 0.000 2.286 233 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 233 I C 1.790 177.816 176.117 -0.152 0.000 1.115 233 I CA 1.402 62.672 61.300 -0.050 0.000 1.392 233 I CB -0.385 37.614 38.000 -0.001 0.000 1.065 233 I HN 0.296 nan 8.210 nan 0.000 0.418 234 D N 0.703 121.064 120.400 -0.064 0.000 2.077 234 D HA -0.211 4.429 4.640 -0.000 0.000 0.196 234 D C 1.942 178.203 176.300 -0.064 0.000 0.986 234 D CA 1.181 55.140 54.000 -0.068 0.000 0.829 234 D CB -0.594 40.194 40.800 -0.020 0.000 0.983 234 D HN 0.239 nan 8.370 nan 0.000 0.453 235 F N 1.721 121.598 119.950 -0.121 0.000 2.184 235 F HA -0.279 4.248 4.527 -0.000 0.000 0.301 235 F C 2.012 177.731 175.800 -0.136 0.000 1.076 235 F CA 1.632 59.569 58.000 -0.103 0.000 1.295 235 F CB 0.030 38.983 39.000 -0.078 0.000 1.026 235 F HN -0.063 nan 8.300 nan 0.000 0.494 236 A N -0.383 122.325 122.820 -0.186 0.000 1.861 236 A HA -0.091 4.229 4.320 -0.000 0.000 0.212 236 A C 2.113 179.410 177.584 -0.479 0.000 1.199 236 A CA 0.938 52.757 52.037 -0.364 0.000 0.613 236 A CB -0.746 17.981 19.000 -0.454 0.000 0.846 236 A HN 0.392 nan 8.150 nan 0.000 0.446 237 Q N -0.102 119.371 119.800 -0.544 0.000 2.234 237 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 237 Q C 1.961 177.836 176.000 -0.208 0.000 0.980 237 Q CA 1.857 57.449 55.803 -0.352 0.000 0.869 237 Q CB -0.206 28.381 28.738 -0.252 0.000 0.912 237 Q HN 0.785 nan 8.270 nan 0.000 0.436 238 K N 0.794 121.053 120.400 -0.235 0.000 2.021 238 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 238 K C 1.508 177.980 176.600 -0.213 0.000 1.047 238 K CA 0.927 57.096 56.287 -0.196 0.000 0.943 238 K CB 0.146 32.524 32.500 -0.203 0.000 0.725 238 K HN 0.091 nan 8.250 nan 0.000 0.439 239 E N 0.589 120.595 120.200 -0.322 0.000 2.478 239 E HA -0.110 4.240 4.350 -0.000 0.000 0.198 239 E C 1.643 178.152 176.600 -0.151 0.000 1.046 239 E CA 0.377 56.611 56.400 -0.276 0.000 0.870 239 E CB 0.052 29.496 29.700 -0.427 0.000 0.818 239 E HN 0.428 nan 8.360 nan 0.000 0.527 240 I N 0.922 121.422 120.570 -0.117 0.000 3.684 240 I HA -0.037 4.133 4.170 -0.000 0.000 0.304 240 I C -0.100 176.007 176.117 -0.016 0.000 1.278 240 I CA 0.251 61.536 61.300 -0.025 0.000 1.272 240 I CB 0.186 38.214 38.000 0.047 0.000 1.029 240 I HN -0.023 nan 8.210 nan 0.000 0.458 241 N N 0.000 118.672 118.700 -0.047 0.000 1.763 241 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 241 N CA 0.000 53.031 53.050 -0.031 0.000 0.885 241 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667