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 1za6_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPDS LAVSLGERVT LNcKSSQSLL YSGNQKNYLA WYQQKPGQSP DATA SEQUENCE KLLIYWASAR ESGVPDRFSG SGSGTDFTLT ISSVQAEDVA VYYcQQYYSY DATA SEQUENCE PLTFGAGTKL ELKRTVAAPS VFIFPPSDEQ LKSGTASVVc LLNNFYPREA DATA SEQUENCE KVQWKVDNAL QSGNSQESVT EQDSKDSTYS LSSTLTLSKA DYEKHKVYAc DATA SEQUENCE EVTHQGLSSP VTKSFNRGEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.299 176.300 -0.002 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.812 40.800 0.020 0.000 0.688 2 I N 1.018 121.581 120.570 -0.013 0.000 2.529 2 I HA 0.261 4.431 4.170 -0.000 0.000 0.284 2 I C 0.131 176.234 176.117 -0.023 0.000 1.082 2 I CA -0.439 60.841 61.300 -0.034 0.000 1.406 2 I CB 0.902 38.863 38.000 -0.065 0.000 1.405 2 I HN 0.004 nan 8.210 nan 0.000 0.548 3 V N 7.125 127.029 119.914 -0.017 0.000 2.435 3 V HA 0.407 4.527 4.120 -0.000 0.000 0.290 3 V C 0.134 176.227 176.094 -0.003 0.000 1.030 3 V CA -0.687 61.612 62.300 -0.000 0.000 0.881 3 V CB 1.574 33.404 31.823 0.012 0.000 0.983 3 V HN 0.546 nan 8.190 nan 0.000 0.445 4 M N 3.525 123.128 119.600 0.005 0.000 2.205 4 M HA 0.497 4.977 4.480 -0.000 0.000 0.344 4 M C -0.340 175.986 176.300 0.043 0.000 1.085 4 M CA -0.130 55.171 55.300 0.002 0.000 1.001 4 M CB 1.275 33.852 32.600 -0.039 0.000 1.626 4 M HN 0.547 nan 8.290 nan 0.000 0.442 5 S N 3.313 119.045 115.700 0.053 0.000 2.473 5 S HA 0.595 5.065 4.470 -0.000 0.000 0.307 5 S C -0.351 174.307 174.600 0.098 0.000 1.094 5 S CA -0.841 57.405 58.200 0.076 0.000 1.070 5 S CB 1.984 65.224 63.200 0.066 0.000 1.019 5 S HN 0.542 nan 8.310 nan 0.000 0.480 6 Q N 1.083 120.955 119.800 0.119 0.000 2.297 6 Q HA 0.783 5.123 4.340 -0.000 0.000 0.269 6 Q C -0.766 175.317 176.000 0.138 0.000 1.051 6 Q CA -0.834 55.062 55.803 0.154 0.000 0.869 6 Q CB 2.077 30.930 28.738 0.191 0.000 1.346 6 Q HN 0.551 nan 8.270 nan 0.000 0.457 7 S N 0.797 116.588 115.700 0.152 0.000 2.535 7 S HA 0.559 5.028 4.470 -0.000 0.000 0.272 7 S C -2.757 171.913 174.600 0.117 0.000 1.149 7 S CA -1.105 57.165 58.200 0.117 0.000 0.888 7 S CB 1.789 65.047 63.200 0.095 0.000 1.110 7 S HN 0.404 nan 8.310 nan 0.000 0.463 8 P HA 0.436 nan 4.420 nan 0.000 0.281 8 P C -0.224 177.127 177.300 0.085 0.000 1.281 8 P CA -0.232 62.915 63.100 0.078 0.000 0.811 8 P CB 0.663 32.400 31.700 0.062 0.000 1.154 9 D N -0.951 119.493 120.400 0.074 0.000 2.178 9 D HA -0.052 4.588 4.640 -0.000 0.000 0.201 9 D C 0.551 176.893 176.300 0.070 0.000 0.980 9 D CA 1.639 55.682 54.000 0.073 0.000 0.842 9 D CB -0.134 40.703 40.800 0.061 0.000 0.948 9 D HN 0.492 nan 8.370 nan 0.000 0.472 10 S N -0.747 114.993 115.700 0.067 0.000 2.556 10 S HA 0.561 5.031 4.470 -0.000 0.000 0.280 10 S C -1.046 173.594 174.600 0.067 0.000 1.141 10 S CA -1.227 57.014 58.200 0.069 0.000 0.883 10 S CB 1.277 64.513 63.200 0.059 0.000 1.103 10 S HN 0.211 nan 8.310 nan 0.000 0.453 11 L N -0.080 121.187 121.223 0.074 0.000 2.482 11 L HA 1.003 5.343 4.340 -0.000 0.000 0.263 11 L C -0.817 176.100 176.870 0.078 0.000 0.957 11 L CA -1.186 53.693 54.840 0.066 0.000 0.836 11 L CB 1.706 43.794 42.059 0.049 0.000 1.324 11 L HN 0.998 nan 8.230 nan 0.000 0.406 12 A N 3.489 126.358 122.820 0.082 0.000 2.279 12 A HA 0.677 4.997 4.320 -0.000 0.000 0.306 12 A C -0.644 176.985 177.584 0.075 0.000 1.300 12 A CA -0.446 51.655 52.037 0.107 0.000 0.925 12 A CB 1.020 20.099 19.000 0.131 0.000 1.152 12 A HN 0.650 nan 8.150 nan 0.000 0.544 13 V N 2.952 122.903 119.914 0.062 0.000 2.735 13 V HA 0.483 4.603 4.120 -0.000 0.000 0.310 13 V C 0.208 176.307 176.094 0.008 0.000 1.061 13 V CA -0.456 61.859 62.300 0.025 0.000 0.913 13 V CB 2.484 34.308 31.823 0.001 0.000 1.005 13 V HN 0.939 nan 8.190 nan 0.000 0.428 14 S N 6.218 121.911 115.700 -0.011 0.000 2.548 14 S HA 0.366 4.836 4.470 -0.000 0.000 0.277 14 S C -0.165 174.411 174.600 -0.040 0.000 1.315 14 S CA -0.462 57.718 58.200 -0.033 0.000 1.050 14 S CB 0.967 64.148 63.200 -0.033 0.000 0.918 14 S HN 0.701 nan 8.310 nan 0.000 0.497 15 L N 2.996 124.189 121.223 -0.050 0.000 2.628 15 L HA 0.093 4.433 4.340 -0.000 0.000 0.292 15 L C 1.401 178.242 176.870 -0.049 0.000 1.250 15 L CA 2.220 57.030 54.840 -0.049 0.000 0.892 15 L CB -0.952 41.075 42.059 -0.053 0.000 1.138 15 L HN 1.101 nan 8.230 nan 0.000 0.502 16 G N 3.480 112.247 108.800 -0.055 0.000 2.304 16 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.252 16 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.252 16 G C 0.497 175.362 174.900 -0.059 0.000 1.014 16 G CA 0.597 45.663 45.100 -0.056 0.000 0.619 16 G HN 0.740 nan 8.290 nan 0.000 0.525 17 E N 0.342 120.510 120.200 -0.053 0.000 2.435 17 E HA 0.595 4.945 4.350 -0.000 0.000 0.254 17 E C 0.779 177.338 176.600 -0.068 0.000 1.289 17 E CA -0.312 56.057 56.400 -0.051 0.000 0.983 17 E CB 0.235 29.911 29.700 -0.039 0.000 1.010 17 E HN 0.506 nan 8.360 nan 0.000 0.509 18 R N 0.442 120.903 120.500 -0.064 0.000 2.460 18 R HA 0.561 4.900 4.340 -0.000 0.000 0.303 18 R C -1.529 174.724 176.300 -0.079 0.000 0.968 18 R CA -0.751 55.301 56.100 -0.080 0.000 0.889 18 R CB 1.341 31.601 30.300 -0.068 0.000 1.123 18 R HN 0.309 nan 8.270 nan 0.000 0.455 19 V N 3.519 123.369 119.914 -0.106 0.000 2.680 19 V HA 0.714 4.834 4.120 -0.000 0.000 0.309 19 V C -1.228 174.795 176.094 -0.119 0.000 1.052 19 V CA -0.186 62.052 62.300 -0.104 0.000 0.908 19 V CB 2.256 34.004 31.823 -0.124 0.000 1.001 19 V HN 1.014 nan 8.190 nan 0.000 0.431 20 T N 5.320 119.820 114.554 -0.090 0.000 2.879 20 T HA 0.714 5.064 4.350 -0.000 0.000 0.290 20 T C -0.905 173.758 174.700 -0.063 0.000 0.993 20 T CA -0.604 61.444 62.100 -0.088 0.000 0.975 20 T CB 1.234 70.073 68.868 -0.048 0.000 0.981 20 T HN 0.661 nan 8.240 nan 0.000 0.439 21 L N 3.081 124.251 121.223 -0.088 0.000 2.346 21 L HA 0.578 4.918 4.340 -0.000 0.000 0.276 21 L C -0.143 176.813 176.870 0.143 0.000 1.006 21 L CA -1.211 53.636 54.840 0.011 0.000 0.817 21 L CB 1.549 43.589 42.059 -0.031 0.000 1.272 21 L HN 0.599 nan 8.230 nan 0.000 0.421 22 N N 1.072 119.904 118.700 0.218 0.000 2.476 22 N HA 0.487 5.227 4.740 -0.000 0.000 0.275 22 N C -0.994 174.755 175.510 0.400 0.000 1.190 22 N CA -0.341 52.878 53.050 0.282 0.000 0.977 22 N CB 2.206 40.797 38.487 0.172 0.000 1.200 22 N HN 0.553 nan 8.380 nan 0.000 0.515 23 c N 1.210 120.032 118.600 0.369 0.000 2.833 23 c HA 0.352 4.921 4.570 -0.000 0.000 0.383 23 c C -1.185 173.059 174.090 0.257 0.000 1.058 23 c CA -0.843 55.637 56.329 0.252 0.000 1.259 23 c CB -0.344 42.213 42.510 0.078 0.000 1.726 23 c HN 0.877 nan 8.230 nan 0.000 0.484 24 K N 4.186 124.686 120.400 0.168 0.000 2.376 24 K HA 0.765 5.085 4.320 -0.000 0.000 0.257 24 K C -0.236 176.428 176.600 0.107 0.000 0.939 24 K CA -0.044 56.335 56.287 0.154 0.000 0.809 24 K CB 1.743 34.300 32.500 0.094 0.000 1.121 24 K HN 0.741 nan 8.250 nan 0.000 0.425 25 S N 1.600 117.376 115.700 0.127 0.000 2.646 25 S HA 0.115 4.585 4.470 -0.000 0.000 0.276 25 S C 0.789 175.402 174.600 0.023 0.000 1.222 25 S CA -0.255 57.976 58.200 0.052 0.000 1.014 25 S CB 1.389 64.615 63.200 0.043 0.000 0.991 25 S HN 0.784 nan 8.310 nan 0.000 0.533 26 S N 0.634 116.330 115.700 -0.007 0.000 2.603 26 S HA 0.236 4.706 4.470 -0.000 0.000 0.220 26 S C 0.162 174.740 174.600 -0.038 0.000 0.967 26 S CA -0.274 57.917 58.200 -0.015 0.000 0.920 26 S CB -0.616 62.577 63.200 -0.011 0.000 0.773 26 S HN 0.780 nan 8.310 nan 0.000 0.529 27 Q N 0.541 120.304 119.800 -0.061 0.000 2.426 27 Q HA 0.427 4.767 4.340 -0.000 0.000 0.278 27 Q C -1.118 174.795 176.000 -0.144 0.000 1.007 27 Q CA -0.377 55.361 55.803 -0.109 0.000 0.850 27 Q CB 2.013 30.667 28.738 -0.140 0.000 1.427 27 Q HN 0.220 nan 8.270 nan 0.000 0.391 28 S N 1.226 116.830 115.700 -0.161 0.000 2.558 28 S HA 0.124 4.594 4.470 -0.000 0.000 0.288 28 S C 0.303 174.722 174.600 -0.302 0.000 1.318 28 S CA 0.049 58.162 58.200 -0.145 0.000 1.056 28 S CB 0.207 63.341 63.200 -0.110 0.000 0.853 28 S HN 0.550 nan 8.310 nan 0.000 0.505 29 L N 4.071 125.264 121.223 -0.051 0.000 2.872 29 L HA 0.410 4.750 4.340 -0.000 0.000 0.245 29 L C -0.234 176.819 176.870 0.306 0.000 1.211 29 L CA -0.343 54.488 54.840 -0.014 0.000 1.013 29 L CB -0.056 42.023 42.059 0.033 0.000 1.326 29 L HN 0.442 nan 8.230 nan 0.000 0.525 30 L N 0.469 121.825 121.223 0.221 0.000 2.262 30 L HA 0.346 4.685 4.340 -0.000 0.000 0.288 30 L C -0.649 176.446 176.870 0.376 0.000 1.035 30 L CA -0.388 54.638 54.840 0.310 0.000 0.820 30 L CB 0.605 42.766 42.059 0.170 0.000 1.204 30 L HN -0.023 nan 8.230 nan 0.000 0.424 31 Y N 3.824 124.321 120.300 0.329 0.000 2.504 31 Y HA 0.196 4.746 4.550 -0.000 0.000 0.351 31 Y C 1.604 177.587 175.900 0.139 0.000 0.988 31 Y CA 0.014 58.247 58.100 0.222 0.000 1.239 31 Y CB 0.879 39.395 38.460 0.093 0.000 1.128 31 Y HN 0.896 nan 8.280 nan 0.000 0.525 32 S N 2.933 118.482 115.700 -0.253 0.000 2.372 32 S HA -0.268 4.202 4.470 -0.000 0.000 0.227 32 S C 2.235 176.579 174.600 -0.425 0.000 1.044 32 S CA 1.505 59.542 58.200 -0.272 0.000 1.050 32 S CB -1.300 61.773 63.200 -0.212 0.000 0.901 32 S HN 0.885 nan 8.310 nan 0.000 0.447 33 G N 3.262 111.495 108.800 -0.945 0.000 2.513 33 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 33 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 33 G C 1.232 175.997 174.900 -0.225 0.000 1.160 33 G CA 1.135 45.850 45.100 -0.641 0.000 0.767 33 G HN 0.921 nan 8.290 nan 0.000 0.571 34 N N -2.163 116.489 118.700 -0.079 0.000 2.170 34 N HA 0.105 4.845 4.740 -0.000 0.000 0.222 34 N C 0.256 175.787 175.510 0.035 0.000 1.218 34 N CA 0.014 53.089 53.050 0.041 0.000 0.889 34 N CB 0.510 39.074 38.487 0.128 0.000 1.083 34 N HN -0.026 nan 8.380 nan 0.000 0.520 35 Q N 0.263 120.086 119.800 0.037 0.000 2.481 35 Q HA -0.142 4.198 4.340 -0.000 0.000 0.258 35 Q C -0.907 175.162 176.000 0.115 0.000 0.961 35 Q CA 1.193 57.031 55.803 0.059 0.000 1.121 35 Q CB -1.455 27.291 28.738 0.015 0.000 1.503 35 Q HN 0.641 nan 8.270 nan 0.000 0.544 36 K N 0.568 121.094 120.400 0.210 0.000 2.098 36 K HA 0.397 4.717 4.320 -0.000 0.000 0.258 36 K C 0.213 177.101 176.600 0.480 0.000 0.973 36 K CA -0.693 55.720 56.287 0.210 0.000 0.898 36 K CB 0.835 33.288 32.500 -0.079 0.000 1.057 36 K HN -0.023 nan 8.250 nan 0.000 0.447 37 N N 2.114 121.080 118.700 0.443 0.000 2.444 37 N HA 0.143 4.883 4.740 -0.000 0.000 0.262 37 N C -1.190 174.505 175.510 0.309 0.000 0.974 37 N CA -0.331 52.999 53.050 0.467 0.000 0.933 37 N CB 0.764 39.526 38.487 0.459 0.000 1.137 37 N HN 0.398 nan 8.380 nan 0.000 0.498 38 Y N 2.745 123.006 120.300 -0.064 0.000 2.623 38 Y HA 0.271 4.821 4.550 -0.000 0.000 0.341 38 Y C 0.235 175.365 175.900 -1.284 0.000 1.292 38 Y CA -0.311 57.272 58.100 -0.862 0.000 1.840 38 Y CB -0.187 37.880 38.460 -0.656 0.000 1.865 38 Y HN 0.380 nan 8.280 nan 0.000 0.440 39 L N 1.047 121.663 121.223 -1.012 0.000 2.445 39 L HA 0.981 5.321 4.340 -0.000 0.000 0.262 39 L C -1.286 175.223 176.870 -0.601 0.000 0.974 39 L CA -0.589 53.727 54.840 -0.873 0.000 0.822 39 L CB 1.862 43.268 42.059 -1.087 0.000 1.339 39 L HN 0.216 nan 8.230 nan 0.000 0.409 40 A N 2.666 125.177 122.820 -0.514 0.000 2.515 40 A HA 0.818 5.138 4.320 -0.000 0.000 0.296 40 A C -2.274 174.978 177.584 -0.554 0.000 1.094 40 A CA -0.470 51.342 52.037 -0.375 0.000 0.718 40 A CB 1.016 19.868 19.000 -0.247 0.000 1.307 40 A HN 0.708 nan 8.150 nan 0.000 0.408 41 W N -0.199 120.920 121.300 -0.302 0.000 2.606 41 W HA 0.689 5.349 4.660 -0.000 0.000 0.332 41 W C -1.273 175.086 176.519 -0.267 0.000 1.052 41 W CA 0.174 57.416 57.345 -0.172 0.000 1.223 41 W CB 1.559 31.018 29.460 -0.002 0.000 1.383 41 W HN 0.566 nan 8.180 nan 0.000 0.524 42 Y N 1.534 122.105 120.300 0.452 0.000 2.425 42 Y HA 0.308 4.858 4.550 -0.000 0.000 0.344 42 Y C -0.066 175.952 175.900 0.197 0.000 0.969 42 Y CA -1.545 56.736 58.100 0.301 0.000 1.052 42 Y CB 2.027 40.680 38.460 0.321 0.000 1.215 42 Y HN 0.269 nan 8.280 nan 0.000 0.451 43 Q N 3.511 123.425 119.800 0.189 0.000 2.307 43 Q HA 0.376 4.716 4.340 -0.000 0.000 0.262 43 Q C -1.433 174.513 176.000 -0.091 0.000 0.961 43 Q CA -0.709 54.982 55.803 -0.187 0.000 0.882 43 Q CB 1.712 30.308 28.738 -0.237 0.000 1.264 43 Q HN 0.844 nan 8.270 nan 0.000 0.446 44 Q N 3.894 123.597 119.800 -0.162 0.000 2.292 44 Q HA 0.359 4.699 4.340 -0.000 0.000 0.270 44 Q C -1.553 174.400 176.000 -0.079 0.000 1.024 44 Q CA -0.592 55.184 55.803 -0.044 0.000 0.768 44 Q CB 1.458 30.261 28.738 0.109 0.000 1.250 44 Q HN 0.509 nan 8.270 nan 0.000 0.447 45 K N 4.361 124.735 120.400 -0.045 0.000 2.206 45 K HA 0.453 4.773 4.320 -0.000 0.000 0.264 45 K C -2.602 173.995 176.600 -0.005 0.000 0.967 45 K CA -2.066 54.206 56.287 -0.024 0.000 0.844 45 K CB 1.328 33.821 32.500 -0.012 0.000 1.099 45 K HN 0.423 nan 8.250 nan 0.000 0.441 46 P HA -0.216 nan 4.420 nan 0.000 0.255 46 P C 0.268 177.571 177.300 0.004 0.000 1.114 46 P CA 1.536 64.643 63.100 0.012 0.000 0.765 46 P CB -0.044 31.669 31.700 0.023 0.000 0.694 47 G N 2.307 111.107 108.800 -0.001 0.000 2.363 47 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.286 47 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.286 47 G C -0.321 174.570 174.900 -0.015 0.000 0.975 47 G CA 0.092 45.186 45.100 -0.010 0.000 1.309 47 G HN 0.690 nan 8.290 nan 0.000 0.491 48 Q N -0.779 119.008 119.800 -0.022 0.000 2.426 48 Q HA 0.512 4.852 4.340 -0.000 0.000 0.278 48 Q C 0.070 176.046 176.000 -0.040 0.000 1.007 48 Q CA -0.310 55.478 55.803 -0.025 0.000 0.850 48 Q CB 1.413 30.141 28.738 -0.016 0.000 1.427 48 Q HN 0.755 nan 8.270 nan 0.000 0.391 49 S N 2.989 118.662 115.700 -0.044 0.000 2.443 49 S HA 0.293 4.763 4.470 -0.000 0.000 0.284 49 S C -2.047 172.517 174.600 -0.059 0.000 1.206 49 S CA -1.002 57.160 58.200 -0.064 0.000 1.074 49 S CB -0.072 63.094 63.200 -0.056 0.000 0.963 49 S HN 0.404 nan 8.310 nan 0.000 0.501 50 P HA -0.012 nan 4.420 nan 0.000 0.268 50 P C -0.578 176.724 177.300 0.003 0.000 1.189 50 P CA 0.059 63.128 63.100 -0.052 0.000 0.771 50 P CB 0.429 32.034 31.700 -0.159 0.000 0.822 51 K N 1.710 122.166 120.400 0.094 0.000 2.292 51 K HA 0.373 4.693 4.320 -0.000 0.000 0.257 51 K C -0.680 176.093 176.600 0.289 0.000 0.940 51 K CA -1.039 55.327 56.287 0.131 0.000 0.811 51 K CB 0.794 33.323 32.500 0.049 0.000 1.120 51 K HN 0.254 nan 8.250 nan 0.000 0.428 52 L N 6.339 127.739 121.223 0.295 0.000 2.361 52 L HA 0.167 4.507 4.340 -0.000 0.000 0.278 52 L C -0.134 176.787 176.870 0.085 0.000 1.113 52 L CA 0.493 55.481 54.840 0.246 0.000 0.849 52 L CB 0.328 42.495 42.059 0.181 0.000 1.155 52 L HN 0.879 nan 8.230 nan 0.000 0.452 53 L N 4.983 126.239 121.223 0.056 0.000 2.356 53 L HA 0.307 4.647 4.340 -0.000 0.000 0.193 53 L C 0.325 177.225 176.870 0.049 0.000 1.087 53 L CA 0.231 55.064 54.840 -0.011 0.000 0.817 53 L CB -0.009 41.994 42.059 -0.093 0.000 1.035 53 L HN 0.453 nan 8.230 nan 0.000 0.482 54 I N -1.342 119.305 120.570 0.128 0.000 2.530 54 I HA 0.324 4.493 4.170 -0.000 0.000 0.297 54 I C -1.243 175.010 176.117 0.226 0.000 1.011 54 I CA -0.644 60.773 61.300 0.195 0.000 1.107 54 I CB 2.271 40.424 38.000 0.255 0.000 1.285 54 I HN -0.092 nan 8.210 nan 0.000 0.436 55 Y N 3.216 123.555 120.300 0.065 0.000 2.576 55 Y HA 0.357 4.907 4.550 -0.000 0.000 0.346 55 Y C -0.947 175.043 175.900 0.150 0.000 1.018 55 Y CA -1.052 57.030 58.100 -0.030 0.000 1.050 55 Y CB 1.609 39.975 38.460 -0.156 0.000 1.280 55 Y HN 0.616 nan 8.280 nan 0.000 0.474 56 W N 3.739 124.898 121.300 -0.235 0.000 5.361 56 W HA -0.210 4.449 4.660 -0.000 0.000 0.385 56 W C 1.151 177.655 176.519 -0.025 0.000 1.458 56 W CA 0.831 58.093 57.345 -0.139 0.000 0.922 56 W CB -1.458 27.998 29.460 -0.005 0.000 2.606 56 W HN 1.038 nan 8.180 nan 0.000 1.450 57 A N -1.959 120.931 122.820 0.116 0.000 4.411 57 A HA -0.424 3.896 4.320 -0.000 0.000 0.252 57 A C 1.462 179.228 177.584 0.302 0.000 0.659 57 A CA 2.881 55.049 52.037 0.219 0.000 1.147 57 A CB -1.856 17.352 19.000 0.347 0.000 1.142 57 A HN 1.645 nan 8.150 nan 0.000 0.682 58 S N -2.767 113.096 115.700 0.271 0.000 3.088 58 S HA 0.636 5.106 4.470 -0.000 0.000 0.249 58 S C -0.071 174.650 174.600 0.200 0.000 0.877 58 S CA 1.020 59.352 58.200 0.219 0.000 1.184 58 S CB -0.115 63.196 63.200 0.185 0.000 1.170 58 S HN 2.179 nan 8.310 nan 0.000 0.603 59 A N 2.286 125.255 122.820 0.249 0.000 2.540 59 A HA 0.600 4.920 4.320 -0.000 0.000 0.340 59 A C 0.392 178.096 177.584 0.199 0.000 1.424 59 A CA -0.557 51.619 52.037 0.232 0.000 0.940 59 A CB 0.264 19.458 19.000 0.323 0.000 1.149 59 A HN 0.424 nan 8.150 nan 0.000 0.505 60 R N 2.132 122.721 120.500 0.148 0.000 2.538 60 R HA 0.031 4.371 4.340 -0.000 0.000 0.282 60 R C -0.284 176.078 176.300 0.103 0.000 1.009 60 R CA 0.194 56.366 56.100 0.120 0.000 1.063 60 R CB 0.424 30.790 30.300 0.111 0.000 0.945 60 R HN 0.674 nan 8.270 nan 0.000 0.414 61 E N 1.491 121.739 120.200 0.080 0.000 2.390 61 E HA -0.063 4.287 4.350 -0.000 0.000 0.261 61 E C 1.455 178.085 176.600 0.048 0.000 1.076 61 E CA 0.442 56.875 56.400 0.054 0.000 0.905 61 E CB 0.889 30.606 29.700 0.028 0.000 0.984 61 E HN 0.772 nan 8.360 nan 0.000 0.427 62 S N 1.998 117.720 115.700 0.037 0.000 2.425 62 S HA -0.273 4.197 4.470 -0.000 0.000 0.256 62 S C 1.662 176.286 174.600 0.040 0.000 1.101 62 S CA 1.902 60.123 58.200 0.035 0.000 1.188 62 S CB -0.736 62.477 63.200 0.022 0.000 1.085 62 S HN 0.670 nan 8.310 nan 0.000 0.439 63 G N 0.937 109.759 108.800 0.037 0.000 3.042 63 G HA2 0.412 4.372 3.960 -0.000 0.000 0.212 63 G HA3 0.412 4.372 3.960 -0.000 0.000 0.212 63 G C 0.266 175.205 174.900 0.065 0.000 1.166 63 G CA 0.219 45.346 45.100 0.045 0.000 0.767 63 G HN 0.565 nan 8.290 nan 0.000 0.546 64 V N 1.541 121.495 119.914 0.067 0.000 2.655 64 V HA 0.171 4.291 4.120 -0.000 0.000 0.300 64 V C -1.910 174.297 176.094 0.189 0.000 1.044 64 V CA -1.584 60.778 62.300 0.103 0.000 1.095 64 V CB 1.029 32.875 31.823 0.039 0.000 0.952 64 V HN 0.020 nan 8.190 nan 0.000 0.485 65 P HA 0.106 nan 4.420 nan 0.000 0.271 65 P C 0.436 177.863 177.300 0.211 0.000 1.218 65 P CA -0.243 62.996 63.100 0.231 0.000 0.780 65 P CB 0.425 32.260 31.700 0.224 0.000 0.901 66 D N 3.619 124.075 120.400 0.093 0.000 2.384 66 D HA -0.173 4.467 4.640 -0.000 0.000 0.222 66 D C 1.298 177.595 176.300 -0.006 0.000 0.976 66 D CA 0.614 54.649 54.000 0.060 0.000 0.915 66 D CB -0.331 40.487 40.800 0.030 0.000 0.896 66 D HN 0.507 nan 8.370 nan 0.000 0.523 67 R N 0.176 120.611 120.500 -0.108 0.000 2.285 67 R HA -0.036 4.303 4.340 -0.000 0.000 0.213 67 R C -0.064 176.036 176.300 -0.333 0.000 1.068 67 R CA 0.249 56.191 56.100 -0.264 0.000 1.004 67 R CB -0.498 29.560 30.300 -0.404 0.000 0.873 67 R HN -0.004 nan 8.270 nan 0.000 0.467 68 F N 1.850 121.777 119.950 -0.038 0.000 2.408 68 F HA 0.344 4.871 4.527 -0.000 0.000 0.344 68 F C 0.275 176.038 175.800 -0.061 0.000 1.112 68 F CA -0.474 57.488 58.000 -0.064 0.000 1.096 68 F CB 1.844 40.829 39.000 -0.024 0.000 1.129 68 F HN 0.075 nan 8.300 nan 0.000 0.486 69 S N 1.609 117.363 115.700 0.090 0.000 2.533 69 S HA 0.835 5.305 4.470 -0.000 0.000 0.271 69 S C -0.847 173.728 174.600 -0.043 0.000 1.143 69 S CA -0.780 57.440 58.200 0.033 0.000 0.891 69 S CB 1.471 64.682 63.200 0.018 0.000 1.105 69 S HN 0.945 nan 8.310 nan 0.000 0.468 70 G N 1.074 109.877 108.800 0.004 0.000 2.452 70 G HA2 0.746 4.706 3.960 -0.000 0.000 0.324 70 G HA3 0.746 4.706 3.960 -0.000 0.000 0.324 70 G C -0.471 174.506 174.900 0.128 0.000 1.214 70 G CA -0.443 44.671 45.100 0.023 0.000 0.947 70 G HN 1.543 nan 8.290 nan 0.000 0.478 71 S N -0.460 115.347 115.700 0.178 0.000 2.776 71 S HA 0.966 5.436 4.470 -0.000 0.000 0.292 71 S C 0.049 174.798 174.600 0.249 0.000 1.187 71 S CA -0.196 58.110 58.200 0.176 0.000 0.834 71 S CB 1.553 64.806 63.200 0.089 0.000 1.199 71 S HN 2.546 nan 8.310 nan 0.000 0.514 72 G N -0.365 108.504 108.800 0.115 0.000 2.541 72 G HA2 0.413 4.372 3.960 -0.000 0.000 0.686 72 G HA3 0.413 4.372 3.960 -0.000 0.000 0.686 72 G C -0.572 174.229 174.900 -0.165 0.000 1.286 72 G CA -0.062 44.991 45.100 -0.079 0.000 0.894 72 G HN 1.984 nan 8.290 nan 0.000 0.575 73 S N -0.892 114.489 115.700 -0.531 0.000 2.552 73 S HA 0.827 5.297 4.470 -0.000 0.000 0.272 73 S C 1.186 175.513 174.600 -0.454 0.000 1.150 73 S CA 1.177 59.188 58.200 -0.314 0.000 0.849 73 S CB 1.043 64.192 63.200 -0.085 0.000 1.113 73 S HN 3.043 nan 8.310 nan 0.000 0.458 74 G N 2.748 111.478 108.800 -0.117 0.000 2.846 74 G HA2 -0.376 3.583 3.960 -0.000 0.000 0.317 74 G HA3 -0.376 3.583 3.960 -0.000 0.000 0.317 74 G C 1.136 176.014 174.900 -0.036 0.000 1.210 74 G CA 1.591 46.661 45.100 -0.050 0.000 0.972 74 G HN 1.957 nan 8.290 nan 0.000 0.567 75 T N -0.202 114.257 114.554 -0.160 0.000 2.990 75 T HA 0.307 4.657 4.350 -0.000 0.000 0.250 75 T C 0.161 174.800 174.700 -0.102 0.000 1.041 75 T CA 1.304 63.378 62.100 -0.043 0.000 1.010 75 T CB 0.104 68.949 68.868 -0.038 0.000 1.003 75 T HN 0.464 nan 8.240 nan 0.000 0.499 76 D N 0.921 121.062 120.400 -0.431 0.000 2.481 76 D HA 0.449 5.089 4.640 -0.000 0.000 0.246 76 D C -1.287 174.680 176.300 -0.555 0.000 1.109 76 D CA -0.271 53.552 54.000 -0.295 0.000 0.845 76 D CB 1.480 42.192 40.800 -0.146 0.000 1.160 76 D HN 0.241 nan 8.370 nan 0.000 0.534 77 F N 0.097 120.119 119.950 0.121 0.000 2.654 77 F HA 0.573 5.099 4.527 -0.000 0.000 0.334 77 F C 0.694 176.662 175.800 0.281 0.000 1.078 77 F CA -0.819 57.302 58.000 0.201 0.000 0.986 77 F CB 2.075 41.225 39.000 0.251 0.000 1.362 77 F HN 0.013 nan 8.300 nan 0.000 0.498 78 T N 1.063 115.913 114.554 0.493 0.000 2.982 78 T HA 0.515 4.865 4.350 -0.000 0.000 0.321 78 T C -2.161 172.516 174.700 -0.037 0.000 1.229 78 T CA -0.659 61.604 62.100 0.271 0.000 1.044 78 T CB 1.239 70.175 68.868 0.115 0.000 1.184 78 T HN 0.750 nan 8.240 nan 0.000 0.477 79 L N 3.710 124.637 121.223 -0.493 0.000 2.322 79 L HA 0.743 5.083 4.340 -0.000 0.000 0.281 79 L C -0.769 175.850 176.870 -0.417 0.000 1.014 79 L CA -0.441 53.890 54.840 -0.848 0.000 0.815 79 L CB 1.799 42.801 42.059 -1.761 0.000 1.247 79 L HN 0.938 nan 8.230 nan 0.000 0.421 80 T N 5.561 119.956 114.554 -0.264 0.000 2.861 80 T HA 0.545 4.895 4.350 -0.000 0.000 0.287 80 T C -0.291 174.308 174.700 -0.168 0.000 1.003 80 T CA -0.332 61.660 62.100 -0.180 0.000 0.977 80 T CB 1.775 70.575 68.868 -0.114 0.000 0.996 80 T HN 0.370 nan 8.240 nan 0.000 0.448 81 I N 2.951 123.394 120.570 -0.212 0.000 2.390 81 I HA 0.184 4.354 4.170 -0.000 0.000 0.283 81 I C 1.697 177.676 176.117 -0.231 0.000 1.016 81 I CA -0.678 60.437 61.300 -0.308 0.000 1.151 81 I CB 1.677 39.436 38.000 -0.402 0.000 1.293 81 I HN 0.820 nan 8.210 nan 0.000 0.458 82 S N 3.506 119.085 115.700 -0.202 0.000 2.368 82 S HA -0.176 4.294 4.470 -0.000 0.000 0.226 82 S C 1.042 175.563 174.600 -0.132 0.000 1.044 82 S CA 1.123 59.239 58.200 -0.140 0.000 1.062 82 S CB -0.107 63.023 63.200 -0.117 0.000 0.931 82 S HN 0.591 nan 8.310 nan 0.000 0.440 83 S N 0.706 116.310 115.700 -0.159 0.000 2.652 83 S HA 0.514 4.983 4.470 -0.000 0.000 0.252 83 S C -0.602 173.903 174.600 -0.157 0.000 1.219 83 S CA -0.706 57.416 58.200 -0.130 0.000 1.151 83 S CB 1.049 64.189 63.200 -0.101 0.000 1.080 83 S HN 0.472 nan 8.310 nan 0.000 0.481 84 V N 4.975 124.803 119.914 -0.144 0.000 3.061 84 V HA 0.234 4.353 4.120 -0.000 0.000 0.306 84 V C -0.116 175.921 176.094 -0.094 0.000 1.118 84 V CA 0.962 63.181 62.300 -0.134 0.000 1.231 84 V CB 1.072 32.842 31.823 -0.089 0.000 0.956 84 V HN 0.861 nan 8.190 nan 0.000 0.499 85 Q N 3.454 123.212 119.800 -0.070 0.000 2.484 85 Q HA 0.551 4.891 4.340 -0.000 0.000 0.285 85 Q C 0.807 176.804 176.000 -0.005 0.000 1.097 85 Q CA -0.215 55.565 55.803 -0.039 0.000 0.802 85 Q CB 1.966 30.682 28.738 -0.036 0.000 1.444 85 Q HN 0.772 nan 8.270 nan 0.000 0.429 86 A N 1.471 124.288 122.820 -0.005 0.000 1.869 86 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 86 A C 1.682 179.287 177.584 0.036 0.000 1.203 86 A CA 2.432 54.471 52.037 0.004 0.000 0.638 86 A CB -0.774 18.219 19.000 -0.011 0.000 0.831 86 A HN 0.890 nan 8.150 nan 0.000 0.450 87 E N 0.065 120.292 120.200 0.045 0.000 2.136 87 E HA -0.285 4.064 4.350 -0.000 0.000 0.208 87 E C 1.208 177.887 176.600 0.131 0.000 1.035 87 E CA 1.398 57.845 56.400 0.077 0.000 0.838 87 E CB -0.643 29.109 29.700 0.086 0.000 0.748 87 E HN 0.593 nan 8.360 nan 0.000 0.459 88 D N 0.675 121.175 120.400 0.166 0.000 2.411 88 D HA -0.060 4.580 4.640 -0.000 0.000 0.226 88 D C 0.108 176.589 176.300 0.301 0.000 0.988 88 D CA 0.446 54.621 54.000 0.293 0.000 0.938 88 D CB -0.149 40.781 40.800 0.218 0.000 0.883 88 D HN 0.002 nan 8.370 nan 0.000 0.525 89 V N 0.835 120.857 119.914 0.180 0.000 2.446 89 V HA 0.418 4.538 4.120 -0.000 0.000 0.276 89 V C 0.644 176.825 176.094 0.144 0.000 1.030 89 V CA 0.263 62.664 62.300 0.168 0.000 1.033 89 V CB 0.356 32.242 31.823 0.104 0.000 0.993 89 V HN 0.281 nan 8.190 nan 0.000 0.477 90 A N 5.054 127.972 122.820 0.162 0.000 2.799 90 A HA 0.782 5.102 4.320 -0.000 0.000 0.308 90 A C -1.372 176.172 177.584 -0.066 0.000 1.108 90 A CA -0.443 51.588 52.037 -0.010 0.000 0.600 90 A CB 1.075 19.980 19.000 -0.158 0.000 1.452 90 A HN 0.450 nan 8.150 nan 0.000 0.617 91 V N 0.339 120.088 119.914 -0.274 0.000 2.555 91 V HA 0.572 4.692 4.120 -0.000 0.000 0.302 91 V C -1.468 174.273 176.094 -0.588 0.000 1.038 91 V CA -0.293 61.826 62.300 -0.301 0.000 0.887 91 V CB 1.286 32.913 31.823 -0.327 0.000 0.991 91 V HN 0.665 nan 8.190 nan 0.000 0.434 92 Y N 3.556 123.768 120.300 -0.147 0.000 2.341 92 Y HA 0.665 5.215 4.550 -0.000 0.000 0.337 92 Y C -0.594 175.306 175.900 0.000 0.000 1.014 92 Y CA -0.495 57.635 58.100 0.051 0.000 1.111 92 Y CB 1.549 40.125 38.460 0.193 0.000 1.194 92 Y HN 0.511 nan 8.280 nan 0.000 0.462 93 Y N 1.797 122.368 120.300 0.452 0.000 2.446 93 Y HA 0.576 5.126 4.550 -0.000 0.000 0.345 93 Y C -0.094 175.908 175.900 0.171 0.000 0.984 93 Y CA -1.701 56.605 58.100 0.342 0.000 1.058 93 Y CB 1.589 40.262 38.460 0.355 0.000 1.220 93 Y HN 0.740 nan 8.280 nan 0.000 0.455 94 c N 2.409 121.019 118.600 0.018 0.000 2.493 94 c HA 0.876 5.446 4.570 -0.000 0.000 0.326 94 c C -0.872 173.069 174.090 -0.249 0.000 1.200 94 c CA -0.628 55.338 56.329 -0.605 0.000 1.739 94 c CB 1.465 43.240 42.510 -1.225 0.000 2.300 94 c HN 0.881 nan 8.230 nan 0.000 0.500 95 Q N 1.920 121.477 119.800 -0.404 0.000 2.309 95 Q HA 0.470 4.810 4.340 -0.000 0.000 0.273 95 Q C -1.650 174.080 176.000 -0.451 0.000 1.040 95 Q CA -0.070 55.454 55.803 -0.465 0.000 0.834 95 Q CB 2.421 30.714 28.738 -0.741 0.000 1.345 95 Q HN 0.979 nan 8.270 nan 0.000 0.414 96 Q N 2.054 121.609 119.800 -0.408 0.000 2.241 96 Q HA 0.350 4.690 4.340 -0.000 0.000 0.254 96 Q C -0.989 174.860 176.000 -0.252 0.000 0.917 96 Q CA -0.191 55.375 55.803 -0.395 0.000 0.919 96 Q CB 0.548 29.105 28.738 -0.301 0.000 1.237 96 Q HN 0.648 nan 8.270 nan 0.000 0.434 97 Y N 0.044 120.236 120.300 -0.181 0.000 2.716 97 Y HA 0.337 4.887 4.550 -0.000 0.000 0.260 97 Y C 0.364 176.216 175.900 -0.080 0.000 1.141 97 Y CA -1.192 56.822 58.100 -0.143 0.000 1.168 97 Y CB -0.378 37.984 38.460 -0.163 0.000 1.189 97 Y HN 0.748 nan 8.280 nan 0.000 0.549 98 Y N 2.211 122.343 120.300 -0.280 0.000 2.200 98 Y HA 0.034 4.584 4.550 -0.000 0.000 0.290 98 Y C 0.891 176.570 175.900 -0.368 0.000 1.137 98 Y CA 1.132 59.003 58.100 -0.382 0.000 1.163 98 Y CB 0.338 38.590 38.460 -0.346 0.000 0.988 98 Y HN 0.286 nan 8.280 nan 0.000 0.518 99 S N -2.292 113.337 115.700 -0.118 0.000 2.570 99 S HA 0.400 4.870 4.470 -0.000 0.000 0.270 99 S C -1.622 172.865 174.600 -0.189 0.000 1.149 99 S CA -1.020 57.050 58.200 -0.217 0.000 0.837 99 S CB 0.667 63.870 63.200 0.005 0.000 1.124 99 S HN 0.049 nan 8.310 nan 0.000 0.465 100 Y N 1.916 122.221 120.300 0.008 0.000 2.307 100 Y HA 0.565 5.115 4.550 -0.000 0.000 0.324 100 Y C -1.634 174.269 175.900 0.006 0.000 1.238 100 Y CA -1.865 56.239 58.100 0.006 0.000 1.280 100 Y CB 0.097 38.559 38.460 0.005 0.000 1.248 100 Y HN 0.554 nan 8.280 nan 0.000 0.508 101 P HA 0.147 nan 4.420 nan 0.000 0.271 101 P C -0.758 176.650 177.300 0.180 0.000 1.218 101 P CA -0.272 62.947 63.100 0.199 0.000 0.780 101 P CB 0.955 32.715 31.700 0.099 0.000 0.901 102 L N 1.813 123.172 121.223 0.226 0.000 2.455 102 L HA 0.149 4.489 4.340 -0.000 0.000 0.272 102 L C 0.860 177.704 176.870 -0.044 0.000 1.174 102 L CA 0.638 55.526 54.840 0.080 0.000 0.869 102 L CB 0.014 42.133 42.059 0.100 0.000 1.130 102 L HN 0.429 nan 8.230 nan 0.000 0.474 103 T N 2.997 117.442 114.554 -0.182 0.000 2.841 103 T HA 0.576 4.926 4.350 -0.000 0.000 0.283 103 T C -0.522 173.962 174.700 -0.360 0.000 1.000 103 T CA -0.345 61.662 62.100 -0.154 0.000 0.977 103 T CB 1.138 69.968 68.868 -0.065 0.000 0.979 103 T HN 0.103 nan 8.240 nan 0.000 0.446 104 F N 0.561 120.496 119.950 -0.025 0.000 2.518 104 F HA 0.721 5.248 4.527 -0.000 0.000 0.338 104 F C 1.176 176.974 175.800 -0.004 0.000 1.065 104 F CA -0.606 57.375 58.000 -0.032 0.000 1.012 104 F CB 1.089 40.024 39.000 -0.108 0.000 1.297 104 F HN 0.647 nan 8.300 nan 0.000 0.489 105 G N -0.567 108.396 108.800 0.271 0.000 2.488 105 G HA2 0.485 4.445 3.960 -0.000 0.000 0.318 105 G HA3 0.485 4.445 3.960 -0.000 0.000 0.318 105 G C 0.207 175.296 174.900 0.316 0.000 1.188 105 G CA -0.342 44.888 45.100 0.216 0.000 0.944 105 G HN 0.850 nan 8.290 nan 0.000 0.495 106 A N -0.674 122.294 122.820 0.247 0.000 2.209 106 A HA 0.505 4.825 4.320 -0.000 0.000 0.212 106 A C 1.560 179.366 177.584 0.369 0.000 1.158 106 A CA 1.436 53.633 52.037 0.268 0.000 0.742 106 A CB -1.000 18.097 19.000 0.162 0.000 0.790 106 A HN 2.576 nan 8.150 nan 0.000 0.472 107 G N -2.201 106.796 108.800 0.329 0.000 2.733 107 G HA2 0.025 3.985 3.960 -0.000 0.000 0.686 107 G HA3 0.025 3.985 3.960 -0.000 0.000 0.686 107 G C -0.404 174.517 174.900 0.035 0.000 1.373 107 G CA -0.321 44.808 45.100 0.050 0.000 0.838 107 G HN 0.737 nan 8.290 nan 0.000 0.588 108 T N 1.940 116.516 114.554 0.038 0.000 2.812 108 T HA 0.593 4.943 4.350 -0.000 0.000 0.282 108 T C 0.270 175.030 174.700 0.099 0.000 0.990 108 T CA -0.592 61.570 62.100 0.103 0.000 0.960 108 T CB 1.315 70.286 68.868 0.172 0.000 0.948 108 T HN 0.787 nan 8.240 nan 0.000 0.438 109 K N 2.605 123.052 120.400 0.078 0.000 2.211 109 K HA 0.605 4.925 4.320 -0.000 0.000 0.275 109 K C -0.842 175.839 176.600 0.135 0.000 1.024 109 K CA -0.981 55.362 56.287 0.093 0.000 0.887 109 K CB 1.254 33.786 32.500 0.054 0.000 1.084 109 K HN 0.283 nan 8.250 nan 0.000 0.463 110 L N 2.601 123.941 121.223 0.195 0.000 2.257 110 L HA 0.240 4.579 4.340 -0.000 0.000 0.290 110 L C -0.493 176.475 176.870 0.163 0.000 1.044 110 L CA 0.094 55.043 54.840 0.181 0.000 0.810 110 L CB 0.929 43.137 42.059 0.248 0.000 1.193 110 L HN 0.867 nan 8.230 nan 0.000 0.425 111 E N 5.067 125.355 120.200 0.147 0.000 2.183 111 E HA 0.375 4.724 4.350 -0.000 0.000 0.271 111 E C -1.574 175.125 176.600 0.164 0.000 0.919 111 E CA -0.829 55.678 56.400 0.179 0.000 0.781 111 E CB 1.693 31.519 29.700 0.210 0.000 1.140 111 E HN 0.717 nan 8.360 nan 0.000 0.402 112 L N 4.049 125.367 121.223 0.157 0.000 2.307 112 L HA 0.456 4.796 4.340 -0.000 0.000 0.282 112 L C -0.757 176.163 176.870 0.083 0.000 1.051 112 L CA -0.585 54.309 54.840 0.089 0.000 0.804 112 L CB 0.770 42.849 42.059 0.033 0.000 1.197 112 L HN 0.501 nan 8.230 nan 0.000 0.431 113 K N 4.256 124.647 120.400 -0.014 0.000 2.234 113 K HA 0.256 4.576 4.320 -0.000 0.000 0.282 113 K C 0.230 176.609 176.600 -0.367 0.000 1.039 113 K CA -0.272 55.899 56.287 -0.194 0.000 0.928 113 K CB 1.167 33.636 32.500 -0.053 0.000 1.039 113 K HN 0.680 nan 8.250 nan 0.000 0.470 114 R N 0.503 120.571 120.500 -0.720 0.000 2.517 114 R HA 0.146 4.485 4.340 -0.000 0.000 0.265 114 R C -0.527 175.588 176.300 -0.309 0.000 0.921 114 R CA -0.328 55.505 56.100 -0.443 0.000 1.054 114 R CB 1.035 31.075 30.300 -0.434 0.000 1.340 114 R HN 0.478 nan 8.270 nan 0.000 0.551 115 T N 0.167 114.525 114.554 -0.327 0.000 0.948 115 T HA -0.056 4.293 4.350 -0.000 0.000 0.756 115 T C -0.765 173.913 174.700 -0.036 0.000 1.014 115 T CA -0.149 61.879 62.100 -0.119 0.000 3.907 115 T CB -0.053 68.771 68.868 -0.074 0.000 2.260 115 T HN 0.100 nan 8.240 nan 0.000 0.403 116 V N 3.714 123.681 119.914 0.088 0.000 2.644 116 V HA 0.429 4.549 4.120 -0.000 0.000 0.305 116 V C 1.059 177.265 176.094 0.187 0.000 1.053 116 V CA 0.979 63.412 62.300 0.221 0.000 1.186 116 V CB 0.549 32.496 31.823 0.206 0.000 0.895 116 V HN 1.178 nan 8.190 nan 0.000 0.490 117 A N 4.806 127.785 122.820 0.265 0.000 2.343 117 A HA 0.862 5.182 4.320 -0.000 0.000 0.316 117 A C 0.027 177.704 177.584 0.154 0.000 1.104 117 A CA -0.229 51.911 52.037 0.172 0.000 0.768 117 A CB 1.384 20.469 19.000 0.141 0.000 1.213 117 A HN 1.281 nan 8.150 nan 0.000 0.456 118 A N 3.880 126.757 122.820 0.095 0.000 2.316 118 A HA 0.764 5.084 4.320 -0.000 0.000 0.284 118 A C -2.456 175.110 177.584 -0.029 0.000 1.115 118 A CA -1.504 50.547 52.037 0.023 0.000 0.812 118 A CB -0.112 18.925 19.000 0.063 0.000 1.064 118 A HN 0.565 nan 8.150 nan 0.000 0.489 119 P HA 0.135 nan 4.420 nan 0.000 0.271 119 P C -0.469 176.804 177.300 -0.045 0.000 1.238 119 P CA 0.347 63.407 63.100 -0.067 0.000 0.794 119 P CB 0.533 32.068 31.700 -0.276 0.000 0.959 120 S N -0.066 115.621 115.700 -0.022 0.000 2.659 120 S HA 0.440 4.910 4.470 -0.000 0.000 0.312 120 S C -0.658 173.717 174.600 -0.375 0.000 1.114 120 S CA -0.592 57.521 58.200 -0.145 0.000 1.063 120 S CB 0.884 64.102 63.200 0.031 0.000 0.996 120 S HN 0.058 nan 8.310 nan 0.000 0.478 121 V N 4.257 123.800 119.914 -0.619 0.000 2.459 121 V HA 0.666 4.786 4.120 -0.000 0.000 0.295 121 V C -1.007 174.540 176.094 -0.912 0.000 1.029 121 V CA -0.579 61.373 62.300 -0.579 0.000 0.874 121 V CB 0.806 32.440 31.823 -0.315 0.000 0.985 121 V HN 0.787 nan 8.190 nan 0.000 0.438 122 F N 3.923 123.827 119.950 -0.076 0.000 2.593 122 F HA 0.727 5.253 4.527 -0.000 0.000 0.320 122 F C -0.247 175.416 175.800 -0.229 0.000 1.060 122 F CA -0.961 56.920 58.000 -0.198 0.000 0.940 122 F CB 1.911 40.721 39.000 -0.317 0.000 1.268 122 F HN 0.311 nan 8.300 nan 0.000 0.475 123 I N 1.479 121.964 120.570 -0.143 0.000 2.582 123 I HA 0.589 4.759 4.170 -0.000 0.000 0.292 123 I C -1.895 174.091 176.117 -0.217 0.000 1.066 123 I CA -0.705 60.596 61.300 0.001 0.000 1.053 123 I CB 1.675 39.805 38.000 0.217 0.000 1.241 123 I HN 0.470 nan 8.210 nan 0.000 0.421 124 F N 7.125 127.213 119.950 0.230 0.000 2.529 124 F HA 0.612 5.138 4.527 -0.000 0.000 0.320 124 F C -2.409 173.372 175.800 -0.031 0.000 1.118 124 F CA -2.122 55.916 58.000 0.064 0.000 0.915 124 F CB 1.532 40.559 39.000 0.046 0.000 1.161 124 F HN 0.223 nan 8.300 nan 0.000 0.445 125 P HA 0.310 nan 4.420 nan 0.000 0.281 125 P C -2.604 174.556 177.300 -0.234 0.000 1.264 125 P CA -1.742 61.077 63.100 -0.468 0.000 0.824 125 P CB 0.225 31.245 31.700 -1.133 0.000 1.092 126 P HA -0.010 nan 4.420 nan 0.000 0.266 126 P C -0.145 177.024 177.300 -0.218 0.000 1.195 126 P CA 0.296 63.218 63.100 -0.297 0.000 0.768 126 P CB 0.265 31.645 31.700 -0.533 0.000 0.838 127 S N 1.412 117.017 115.700 -0.160 0.000 2.600 127 S HA 0.087 4.557 4.470 -0.000 0.000 0.265 127 S C 0.931 175.468 174.600 -0.105 0.000 1.325 127 S CA -0.459 57.673 58.200 -0.112 0.000 1.002 127 S CB 0.557 63.702 63.200 -0.092 0.000 0.921 127 S HN 0.427 nan 8.310 nan 0.000 0.554 128 D N 1.447 121.806 120.400 -0.068 0.000 2.084 128 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 128 D C 2.108 178.377 176.300 -0.050 0.000 0.985 128 D CA 1.551 55.523 54.000 -0.047 0.000 0.826 128 D CB -0.313 40.472 40.800 -0.024 0.000 0.978 128 D HN 0.847 nan 8.370 nan 0.000 0.456 129 E N 1.550 121.721 120.200 -0.049 0.000 2.086 129 E HA -0.293 4.057 4.350 -0.000 0.000 0.205 129 E C 2.012 178.579 176.600 -0.056 0.000 1.027 129 E CA 1.139 57.512 56.400 -0.046 0.000 0.830 129 E CB -0.796 28.876 29.700 -0.046 0.000 0.751 129 E HN 0.376 nan 8.360 nan 0.000 0.456 130 Q N 0.572 120.326 119.800 -0.076 0.000 2.170 130 Q HA -0.091 4.249 4.340 -0.000 0.000 0.203 130 Q C 2.580 178.525 176.000 -0.092 0.000 0.976 130 Q CA 0.830 56.580 55.803 -0.088 0.000 0.858 130 Q CB -0.027 28.641 28.738 -0.116 0.000 0.907 130 Q HN 0.369 nan 8.270 nan 0.000 0.433 131 L N 0.488 121.652 121.223 -0.099 0.000 2.046 131 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 131 L C 2.480 179.326 176.870 -0.041 0.000 1.077 131 L CA 1.349 56.139 54.840 -0.084 0.000 0.747 131 L CB -0.346 41.674 42.059 -0.065 0.000 0.896 131 L HN 0.142 nan 8.230 nan 0.000 0.432 132 K N -0.018 120.362 120.400 -0.033 0.000 2.034 132 K HA -0.264 4.056 4.320 -0.000 0.000 0.214 132 K C 2.281 178.869 176.600 -0.021 0.000 1.051 132 K CA 2.046 58.321 56.287 -0.020 0.000 0.931 132 K CB -0.549 31.939 32.500 -0.020 0.000 0.715 132 K HN 0.423 nan 8.250 nan 0.000 0.446 133 S N -0.284 115.397 115.700 -0.031 0.000 2.407 133 S HA -0.165 4.304 4.470 -0.000 0.000 0.235 133 S C 1.519 176.105 174.600 -0.024 0.000 1.036 133 S CA 1.621 59.804 58.200 -0.029 0.000 1.013 133 S CB -0.454 62.722 63.200 -0.040 0.000 0.820 133 S HN 0.580 nan 8.310 nan 0.000 0.476 134 G N -0.354 108.432 108.800 -0.025 0.000 2.154 134 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.186 134 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.186 134 G C 0.066 174.955 174.900 -0.019 0.000 1.000 134 G CA 0.027 45.119 45.100 -0.013 0.000 0.664 134 G HN 1.369 nan 8.290 nan 0.000 0.513 135 T N -1.915 112.612 114.554 -0.045 0.000 2.923 135 T HA 0.836 5.186 4.350 -0.000 0.000 0.311 135 T C -0.482 174.144 174.700 -0.123 0.000 1.183 135 T CA 0.063 62.126 62.100 -0.061 0.000 1.020 135 T CB 2.194 71.029 68.868 -0.055 0.000 1.165 135 T HN 1.729 nan 8.240 nan 0.000 0.482 136 A N 1.541 124.268 122.820 -0.155 0.000 2.318 136 A HA 0.775 5.094 4.320 -0.000 0.000 0.317 136 A C -0.235 177.200 177.584 -0.248 0.000 1.159 136 A CA -0.795 51.061 52.037 -0.301 0.000 0.799 136 A CB 1.012 19.701 19.000 -0.518 0.000 1.194 136 A HN 0.763 nan 8.150 nan 0.000 0.479 137 S N 1.396 116.947 115.700 -0.248 0.000 2.596 137 S HA 0.530 4.999 4.470 -0.000 0.000 0.318 137 S C -0.325 174.165 174.600 -0.183 0.000 1.097 137 S CA -0.543 57.540 58.200 -0.195 0.000 1.080 137 S CB 1.292 64.411 63.200 -0.136 0.000 0.991 137 S HN 0.650 nan 8.310 nan 0.000 0.471 138 V N 3.091 122.879 119.914 -0.211 0.000 2.427 138 V HA 0.554 4.674 4.120 -0.000 0.000 0.286 138 V C -0.087 176.030 176.094 0.039 0.000 1.034 138 V CA -0.743 61.512 62.300 -0.075 0.000 0.893 138 V CB 1.310 33.067 31.823 -0.109 0.000 0.982 138 V HN 0.615 nan 8.190 nan 0.000 0.452 139 V N 3.719 123.811 119.914 0.297 0.000 2.495 139 V HA 0.413 4.533 4.120 -0.000 0.000 0.298 139 V C -0.307 176.175 176.094 0.647 0.000 1.031 139 V CA -0.384 62.166 62.300 0.418 0.000 0.871 139 V CB 1.831 33.807 31.823 0.255 0.000 0.988 139 V HN 1.060 nan 8.190 nan 0.000 0.432 140 c N 6.821 125.791 118.600 0.616 0.000 2.340 140 c HA 0.742 5.312 4.570 -0.000 0.000 0.323 140 c C -0.567 173.720 174.090 0.328 0.000 1.260 140 c CA -0.667 55.907 56.329 0.408 0.000 1.464 140 c CB 0.550 43.135 42.510 0.124 0.000 2.156 140 c HN 0.804 nan 8.230 nan 0.000 0.476 141 L N 6.828 128.262 121.223 0.351 0.000 2.296 141 L HA 0.726 5.065 4.340 -0.000 0.000 0.286 141 L C -1.145 175.894 176.870 0.283 0.000 1.023 141 L CA -0.092 54.969 54.840 0.369 0.000 0.812 141 L CB 1.201 43.576 42.059 0.526 0.000 1.223 141 L HN 0.545 nan 8.230 nan 0.000 0.421 142 L N 5.367 126.717 121.223 0.212 0.000 2.277 142 L HA 0.487 4.826 4.340 -0.000 0.000 0.284 142 L C -0.358 176.732 176.870 0.367 0.000 1.028 142 L CA -0.073 54.825 54.840 0.097 0.000 0.835 142 L CB 0.816 42.748 42.059 -0.213 0.000 1.215 142 L HN 0.606 nan 8.230 nan 0.000 0.425 143 N N 2.751 121.674 118.700 0.370 0.000 2.425 143 N HA 0.320 5.060 4.740 -0.000 0.000 0.268 143 N C -0.715 174.999 175.510 0.340 0.000 0.991 143 N CA -0.426 52.861 53.050 0.395 0.000 0.931 143 N CB 0.435 39.178 38.487 0.428 0.000 1.130 143 N HN 0.487 nan 8.380 nan 0.000 0.493 144 N N 1.576 120.411 118.700 0.225 0.000 2.573 144 N HA -0.217 4.523 4.740 -0.000 0.000 0.280 144 N C -1.375 174.196 175.510 0.102 0.000 1.187 144 N CA 0.883 53.966 53.050 0.055 0.000 0.717 144 N CB -1.418 37.104 38.487 0.058 0.000 0.899 144 N HN 0.425 nan 8.380 nan 0.000 0.546 145 F N -1.205 118.757 119.950 0.020 0.000 2.654 145 F HA 0.902 5.429 4.527 -0.000 0.000 0.334 145 F C -0.400 175.491 175.800 0.151 0.000 1.078 145 F CA -1.598 56.364 58.000 -0.064 0.000 0.986 145 F CB 1.234 40.011 39.000 -0.370 0.000 1.362 145 F HN 0.091 nan 8.300 nan 0.000 0.498 146 Y N 0.312 120.738 120.300 0.210 0.000 2.393 146 Y HA 0.486 5.036 4.550 -0.000 0.000 0.320 146 Y C -3.294 172.884 175.900 0.464 0.000 1.241 146 Y CA -2.789 55.495 58.100 0.307 0.000 1.122 146 Y CB 1.776 40.301 38.460 0.109 0.000 1.322 146 Y HN 0.420 nan 8.280 nan 0.000 0.441 147 P HA 0.156 nan 4.420 nan 0.000 0.268 147 P C 0.291 177.641 177.300 0.082 0.000 1.208 147 P CA 0.082 63.012 63.100 -0.282 0.000 0.777 147 P CB 0.840 32.500 31.700 -0.066 0.000 0.875 148 R N 2.599 122.967 120.500 -0.219 0.000 2.103 148 R HA -0.193 4.146 4.340 -0.000 0.000 0.242 148 R C 0.502 176.863 176.300 0.102 0.000 1.142 148 R CA 1.454 57.401 56.100 -0.255 0.000 0.960 148 R CB -1.038 28.830 30.300 -0.720 0.000 0.858 148 R HN 0.540 nan 8.270 nan 0.000 0.439 149 E N -0.088 120.123 120.200 0.017 0.000 2.652 149 E HA 0.170 4.520 4.350 -0.000 0.000 0.255 149 E C -1.321 175.342 176.600 0.106 0.000 0.952 149 E CA 0.652 57.066 56.400 0.024 0.000 0.947 149 E CB 0.360 30.034 29.700 -0.043 0.000 0.912 149 E HN 0.477 nan 8.360 nan 0.000 0.489 150 A N 4.573 127.424 122.820 0.051 0.000 2.605 150 A HA 0.528 4.847 4.320 -0.000 0.000 0.294 150 A C -1.440 176.111 177.584 -0.056 0.000 1.062 150 A CA -0.881 51.149 52.037 -0.012 0.000 0.682 150 A CB 1.875 20.751 19.000 -0.208 0.000 1.278 150 A HN 0.464 nan 8.150 nan 0.000 0.410 151 K N 1.307 121.657 120.400 -0.084 0.000 2.468 151 K HA 0.675 4.995 4.320 -0.000 0.000 0.252 151 K C -1.891 174.643 176.600 -0.110 0.000 0.932 151 K CA -0.357 55.886 56.287 -0.073 0.000 0.794 151 K CB 2.241 34.707 32.500 -0.056 0.000 1.241 151 K HN 0.584 nan 8.250 nan 0.000 0.428 152 V N 3.218 123.070 119.914 -0.104 0.000 2.555 152 V HA 0.374 4.494 4.120 -0.000 0.000 0.302 152 V C -0.715 175.276 176.094 -0.172 0.000 1.038 152 V CA -0.743 61.447 62.300 -0.182 0.000 0.887 152 V CB 1.823 33.529 31.823 -0.195 0.000 0.991 152 V HN 0.759 nan 8.190 nan 0.000 0.434 153 Q N 2.836 122.485 119.800 -0.253 0.000 2.310 153 Q HA 0.446 4.786 4.340 -0.000 0.000 0.270 153 Q C -1.780 174.075 176.000 -0.241 0.000 1.025 153 Q CA -0.352 55.357 55.803 -0.158 0.000 0.772 153 Q CB 1.595 30.274 28.738 -0.098 0.000 1.253 153 Q HN 0.695 nan 8.270 nan 0.000 0.450 154 W N 3.107 124.408 121.300 0.002 0.000 2.376 154 W HA 0.495 5.155 4.660 -0.000 0.000 0.322 154 W C -0.207 176.301 176.519 -0.019 0.000 1.160 154 W CA -0.375 56.974 57.345 0.008 0.000 1.218 154 W CB 1.212 30.693 29.460 0.035 0.000 1.205 154 W HN 0.316 nan 8.180 nan 0.000 0.559 155 K N 2.526 123.054 120.400 0.212 0.000 2.613 155 K HA 0.434 4.754 4.320 -0.000 0.000 0.248 155 K C -1.482 175.121 176.600 0.005 0.000 0.959 155 K CA -0.771 55.555 56.287 0.066 0.000 0.855 155 K CB 1.978 34.472 32.500 -0.010 0.000 1.143 155 K HN 0.137 nan 8.250 nan 0.000 0.437 156 V N 3.181 123.046 119.914 -0.082 0.000 2.347 156 V HA 0.134 4.254 4.120 -0.000 0.000 0.280 156 V C -0.232 175.698 176.094 -0.273 0.000 1.021 156 V CA -0.563 61.559 62.300 -0.297 0.000 0.847 156 V CB 1.142 32.758 31.823 -0.346 0.000 0.990 156 V HN 0.831 nan 8.190 nan 0.000 0.444 157 D N 4.342 124.570 120.400 -0.287 0.000 2.828 157 D HA -0.201 4.439 4.640 -0.000 0.000 0.241 157 D C 0.987 177.224 176.300 -0.105 0.000 1.142 157 D CA 0.894 54.798 54.000 -0.159 0.000 0.755 157 D CB -0.906 39.856 40.800 -0.064 0.000 1.014 157 D HN 0.874 nan 8.370 nan 0.000 0.420 158 N N -1.390 117.247 118.700 -0.105 0.000 2.685 158 N HA -0.292 4.448 4.740 -0.000 0.000 0.251 158 N C -0.766 174.712 175.510 -0.054 0.000 1.020 158 N CA 1.415 54.423 53.050 -0.070 0.000 0.762 158 N CB -0.597 37.856 38.487 -0.055 0.000 0.958 158 N HN 0.560 nan 8.380 nan 0.000 0.539 159 A N 0.691 123.473 122.820 -0.064 0.000 2.318 159 A HA 0.557 4.876 4.320 -0.000 0.000 0.317 159 A C 0.365 177.932 177.584 -0.029 0.000 1.159 159 A CA -0.621 51.387 52.037 -0.049 0.000 0.799 159 A CB 1.052 20.011 19.000 -0.067 0.000 1.194 159 A HN 0.316 nan 8.150 nan 0.000 0.479 160 L N 2.286 123.503 121.223 -0.011 0.000 2.562 160 L HA 0.053 4.393 4.340 -0.000 0.000 0.271 160 L C 0.107 176.994 176.870 0.028 0.000 1.167 160 L CA 0.028 54.876 54.840 0.014 0.000 0.917 160 L CB 0.535 42.599 42.059 0.008 0.000 1.187 160 L HN 0.781 nan 8.230 nan 0.000 0.482 161 Q N 2.558 122.403 119.800 0.075 0.000 2.243 161 Q HA 0.366 4.706 4.340 -0.000 0.000 0.252 161 Q C -0.637 175.417 176.000 0.090 0.000 0.909 161 Q CA 0.166 56.018 55.803 0.081 0.000 0.922 161 Q CB 1.809 30.629 28.738 0.138 0.000 1.215 161 Q HN 0.537 nan 8.270 nan 0.000 0.427 162 S N 1.223 116.956 115.700 0.055 0.000 2.547 162 S HA 0.613 5.083 4.470 -0.000 0.000 0.281 162 S C 0.256 174.880 174.600 0.039 0.000 1.118 162 S CA 0.160 58.392 58.200 0.053 0.000 0.947 162 S CB 0.963 64.184 63.200 0.036 0.000 1.053 162 S HN 1.014 nan 8.310 nan 0.000 0.482 163 G N 3.683 112.511 108.800 0.046 0.000 2.166 163 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 163 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 163 G C 0.135 175.047 174.900 0.021 0.000 0.986 163 G CA 0.660 45.779 45.100 0.033 0.000 0.683 163 G HN 1.145 nan 8.290 nan 0.000 0.527 164 N N -0.260 118.448 118.700 0.014 0.000 2.351 164 N HA 0.336 5.076 4.740 -0.000 0.000 0.254 164 N C 0.117 175.597 175.510 -0.050 0.000 1.241 164 N CA 0.488 53.526 53.050 -0.020 0.000 0.883 164 N CB 0.206 38.673 38.487 -0.034 0.000 1.202 164 N HN 0.746 nan 8.380 nan 0.000 0.512 165 S N -0.773 114.930 115.700 0.005 0.000 2.599 165 S HA 0.662 5.132 4.470 -0.000 0.000 0.287 165 S C -0.848 173.794 174.600 0.071 0.000 1.105 165 S CA -0.734 57.484 58.200 0.031 0.000 0.899 165 S CB 2.503 65.817 63.200 0.190 0.000 1.100 165 S HN 0.153 nan 8.310 nan 0.000 0.482 166 Q N 0.511 120.366 119.800 0.092 0.000 2.320 166 Q HA 0.386 4.726 4.340 -0.000 0.000 0.272 166 Q C -1.587 174.483 176.000 0.117 0.000 1.023 166 Q CA -0.684 55.170 55.803 0.085 0.000 0.855 166 Q CB 2.454 31.221 28.738 0.048 0.000 1.367 166 Q HN 0.826 nan 8.270 nan 0.000 0.406 167 E N 1.036 121.301 120.200 0.108 0.000 2.277 167 E HA 0.648 4.998 4.350 -0.000 0.000 0.266 167 E C -1.052 175.604 176.600 0.093 0.000 0.901 167 E CA -0.836 55.635 56.400 0.117 0.000 0.782 167 E CB 2.479 32.252 29.700 0.122 0.000 1.228 167 E HN 0.314 nan 8.360 nan 0.000 0.424 168 S N 0.659 116.421 115.700 0.103 0.000 2.536 168 S HA 0.580 5.049 4.470 -0.000 0.000 0.287 168 S C -1.169 173.499 174.600 0.112 0.000 1.101 168 S CA -0.599 57.653 58.200 0.088 0.000 0.950 168 S CB 1.333 64.577 63.200 0.073 0.000 1.056 168 S HN 0.332 nan 8.310 nan 0.000 0.481 169 V N 3.653 123.627 119.914 0.100 0.000 2.680 169 V HA 0.551 4.671 4.120 -0.000 0.000 0.309 169 V C 0.663 176.824 176.094 0.111 0.000 1.052 169 V CA -0.729 61.647 62.300 0.127 0.000 0.908 169 V CB 2.033 33.916 31.823 0.101 0.000 1.001 169 V HN 1.057 nan 8.190 nan 0.000 0.431 170 T N 0.811 115.445 114.554 0.134 0.000 2.726 170 T HA 0.358 4.708 4.350 -0.000 0.000 0.294 170 T C 0.095 174.891 174.700 0.161 0.000 1.013 170 T CA -0.423 61.747 62.100 0.115 0.000 0.996 170 T CB 0.931 69.850 68.868 0.084 0.000 1.016 170 T HN 0.826 nan 8.240 nan 0.000 0.529 171 E N 0.075 120.341 120.200 0.111 0.000 2.373 171 E HA 0.078 4.428 4.350 -0.000 0.000 0.263 171 E C 0.032 176.683 176.600 0.085 0.000 1.073 171 E CA -0.656 55.817 56.400 0.122 0.000 0.894 171 E CB 0.607 30.345 29.700 0.064 0.000 1.008 171 E HN 0.661 nan 8.360 nan 0.000 0.420 172 Q N 2.756 122.594 119.800 0.064 0.000 2.311 172 Q HA -0.032 4.308 4.340 -0.000 0.000 0.272 172 Q C -0.700 175.197 176.000 -0.172 0.000 1.012 172 Q CA -0.094 55.513 55.803 -0.327 0.000 0.891 172 Q CB 0.631 29.139 28.738 -0.383 0.000 1.201 172 Q HN 0.595 nan 8.270 nan 0.000 0.391 173 D N 1.070 121.345 120.400 -0.207 0.000 2.478 173 D HA -0.092 4.548 4.640 -0.000 0.000 0.234 173 D C 0.810 177.067 176.300 -0.072 0.000 1.154 173 D CA 0.808 54.743 54.000 -0.109 0.000 0.874 173 D CB 0.840 41.577 40.800 -0.104 0.000 1.198 173 D HN 0.606 nan 8.370 nan 0.000 0.455 174 S N 1.702 117.381 115.700 -0.036 0.000 2.489 174 S HA -0.052 4.417 4.470 -0.000 0.000 0.228 174 S C 1.232 175.822 174.600 -0.018 0.000 0.995 174 S CA 0.597 58.788 58.200 -0.014 0.000 0.934 174 S CB 0.146 63.346 63.200 0.001 0.000 0.771 174 S HN 0.409 nan 8.310 nan 0.000 0.522 175 K N 1.041 121.423 120.400 -0.029 0.000 2.403 175 K HA 0.162 4.482 4.320 -0.000 0.000 0.199 175 K C 0.760 177.336 176.600 -0.040 0.000 1.199 175 K CA 0.899 57.169 56.287 -0.027 0.000 0.924 175 K CB 0.262 32.751 32.500 -0.019 0.000 1.137 175 K HN 0.449 nan 8.250 nan 0.000 0.510 176 D N -0.869 119.499 120.400 -0.054 0.000 2.479 176 D HA 0.107 4.746 4.640 -0.000 0.000 0.218 176 D C -0.612 175.632 176.300 -0.093 0.000 1.177 176 D CA -0.185 53.778 54.000 -0.063 0.000 0.830 176 D CB 0.242 41.013 40.800 -0.048 0.000 1.014 176 D HN -0.148 nan 8.370 nan 0.000 0.503 177 S N 0.075 115.712 115.700 -0.105 0.000 3.410 177 S HA -0.173 4.297 4.470 -0.000 0.000 0.369 177 S C 0.554 175.031 174.600 -0.204 0.000 0.961 177 S CA 1.092 59.206 58.200 -0.143 0.000 1.248 177 S CB -2.103 61.034 63.200 -0.106 0.000 0.914 177 S HN 0.827 nan 8.310 nan 0.000 0.497 178 T N -1.977 112.414 114.554 -0.273 0.000 2.844 178 T HA 0.814 5.163 4.350 -0.000 0.000 0.274 178 T C -0.510 173.756 174.700 -0.724 0.000 0.991 178 T CA -0.722 61.159 62.100 -0.365 0.000 0.983 178 T CB 1.006 69.746 68.868 -0.213 0.000 1.310 178 T HN 0.135 nan 8.240 nan 0.000 0.596 179 Y N -0.942 119.055 120.300 -0.505 0.000 2.576 179 Y HA 0.700 5.250 4.550 -0.000 0.000 0.346 179 Y C 0.070 175.462 175.900 -0.848 0.000 1.018 179 Y CA -0.944 56.765 58.100 -0.651 0.000 1.050 179 Y CB 2.704 40.684 38.460 -0.798 0.000 1.280 179 Y HN 0.805 nan 8.280 nan 0.000 0.474 180 S N 2.175 117.806 115.700 -0.116 0.000 2.549 180 S HA 0.776 5.246 4.470 -0.000 0.000 0.280 180 S C -1.692 173.149 174.600 0.403 0.000 1.109 180 S CA -0.789 57.560 58.200 0.248 0.000 0.905 180 S CB 2.006 65.306 63.200 0.167 0.000 1.081 180 S HN 0.616 nan 8.310 nan 0.000 0.477 181 L N 1.823 123.356 121.223 0.518 0.000 2.434 181 L HA 0.858 5.198 4.340 -0.000 0.000 0.260 181 L C -1.289 175.729 176.870 0.248 0.000 0.983 181 L CA -0.344 54.703 54.840 0.344 0.000 0.820 181 L CB 2.077 44.338 42.059 0.337 0.000 1.361 181 L HN 0.783 nan 8.230 nan 0.000 0.410 182 S N 1.616 117.437 115.700 0.201 0.000 2.557 182 S HA 0.628 5.098 4.470 -0.000 0.000 0.291 182 S C -0.787 173.935 174.600 0.203 0.000 1.116 182 S CA -0.637 57.685 58.200 0.204 0.000 0.992 182 S CB 1.667 64.974 63.200 0.179 0.000 1.028 182 S HN 0.677 nan 8.310 nan 0.000 0.484 183 S N 2.020 117.880 115.700 0.267 0.000 2.454 183 S HA 0.700 5.170 4.470 -0.000 0.000 0.306 183 S C -0.727 174.132 174.600 0.430 0.000 1.100 183 S CA -0.389 58.019 58.200 0.346 0.000 1.087 183 S CB 0.834 64.289 63.200 0.425 0.000 1.019 183 S HN 0.776 nan 8.310 nan 0.000 0.480 184 T N 5.394 120.100 114.554 0.253 0.000 2.786 184 T HA 0.402 4.752 4.350 -0.000 0.000 0.283 184 T C -0.838 173.769 174.700 -0.156 0.000 0.992 184 T CA -0.470 61.681 62.100 0.085 0.000 0.954 184 T CB 1.046 69.928 68.868 0.023 0.000 0.934 184 T HN 0.518 nan 8.240 nan 0.000 0.440 185 L N 5.094 125.977 121.223 -0.566 0.000 2.261 185 L HA 0.482 4.822 4.340 -0.000 0.000 0.289 185 L C 0.235 176.861 176.870 -0.407 0.000 1.059 185 L CA -0.044 54.317 54.840 -0.799 0.000 0.816 185 L CB 0.243 41.348 42.059 -1.590 0.000 1.191 185 L HN 0.779 nan 8.230 nan 0.000 0.431 186 T N 5.275 119.681 114.554 -0.246 0.000 2.770 186 T HA 0.711 5.060 4.350 -0.000 0.000 0.283 186 T C -0.380 174.259 174.700 -0.100 0.000 0.988 186 T CA -0.718 61.291 62.100 -0.151 0.000 0.957 186 T CB 0.807 69.615 68.868 -0.101 0.000 0.930 186 T HN 0.675 nan 8.240 nan 0.000 0.443 187 L N 0.064 121.245 121.223 -0.070 0.000 2.518 187 L HA 0.792 5.132 4.340 -0.000 0.000 0.257 187 L C -0.028 176.853 176.870 0.018 0.000 0.980 187 L CA -1.319 53.519 54.840 -0.005 0.000 0.837 187 L CB 1.894 43.978 42.059 0.042 0.000 1.410 187 L HN 0.723 nan 8.230 nan 0.000 0.410 188 S N 0.377 116.102 115.700 0.043 0.000 2.550 188 S HA -0.033 4.437 4.470 -0.000 0.000 0.285 188 S C 0.898 175.551 174.600 0.088 0.000 1.326 188 S CA 0.521 58.750 58.200 0.048 0.000 1.037 188 S CB 0.858 64.092 63.200 0.056 0.000 0.838 188 S HN 0.986 nan 8.310 nan 0.000 0.519 189 K N 1.780 122.218 120.400 0.064 0.000 2.097 189 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 189 K C 2.228 178.930 176.600 0.170 0.000 1.049 189 K CA 1.301 57.650 56.287 0.103 0.000 0.933 189 K CB -0.886 31.648 32.500 0.056 0.000 0.717 189 K HN 0.765 nan 8.250 nan 0.000 0.442 190 A N 1.774 124.663 122.820 0.115 0.000 1.834 190 A HA -0.270 4.050 4.320 -0.000 0.000 0.216 190 A C 2.036 179.703 177.584 0.138 0.000 1.203 190 A CA 2.140 54.238 52.037 0.102 0.000 0.621 190 A CB -1.204 17.837 19.000 0.068 0.000 0.841 190 A HN 0.547 nan 8.150 nan 0.000 0.446 191 D N -1.737 118.757 120.400 0.158 0.000 2.133 191 D HA -0.236 4.404 4.640 -0.000 0.000 0.192 191 D C 1.754 178.251 176.300 0.328 0.000 1.001 191 D CA 1.983 56.119 54.000 0.227 0.000 0.844 191 D CB -0.450 40.470 40.800 0.200 0.000 0.944 191 D HN 0.506 nan 8.370 nan 0.000 0.447 192 Y N 1.904 122.318 120.300 0.191 0.000 2.053 192 Y HA -0.225 4.325 4.550 -0.000 0.000 0.277 192 Y C 2.240 178.309 175.900 0.282 0.000 1.159 192 Y CA 2.374 60.622 58.100 0.247 0.000 1.125 192 Y CB -0.385 38.133 38.460 0.096 0.000 0.969 192 Y HN 0.028 nan 8.280 nan 0.000 0.492 193 E N 0.166 120.462 120.200 0.159 0.000 2.153 193 E HA -0.235 4.114 4.350 -0.000 0.000 0.194 193 E C 2.021 178.611 176.600 -0.015 0.000 0.988 193 E CA 1.266 57.685 56.400 0.033 0.000 0.811 193 E CB -0.318 29.441 29.700 0.099 0.000 0.746 193 E HN 0.495 nan 8.360 nan 0.000 0.466 194 K N 0.187 120.584 120.400 -0.006 0.000 2.504 194 K HA -0.044 4.276 4.320 -0.000 0.000 0.195 194 K C 0.420 176.818 176.600 -0.338 0.000 1.036 194 K CA 0.483 56.676 56.287 -0.157 0.000 0.984 194 K CB 0.244 32.627 32.500 -0.195 0.000 0.788 194 K HN 0.144 nan 8.250 nan 0.000 0.488 195 H N -1.264 117.770 119.070 -0.060 0.000 2.771 195 H HA 0.127 4.683 4.556 -0.000 0.000 0.367 195 H C 0.125 175.322 175.328 -0.218 0.000 1.172 195 H CA -0.428 55.535 56.048 -0.142 0.000 1.186 195 H CB 2.232 31.893 29.762 -0.168 0.000 1.790 195 H HN -0.184 nan 8.280 nan 0.000 0.556 196 K N 0.552 120.855 120.400 -0.161 0.000 2.474 196 K HA 0.114 4.434 4.320 -0.000 0.000 0.202 196 K C -0.593 175.850 176.600 -0.261 0.000 1.248 196 K CA 0.372 56.559 56.287 -0.168 0.000 0.946 196 K CB 0.656 33.108 32.500 -0.080 0.000 1.102 196 K HN 0.287 nan 8.250 nan 0.000 0.541 197 V N 1.646 121.322 119.914 -0.397 0.000 2.357 197 V HA 0.502 4.622 4.120 -0.000 0.000 0.284 197 V C -1.186 174.541 176.094 -0.611 0.000 1.018 197 V CA -0.936 61.141 62.300 -0.372 0.000 0.841 197 V CB 0.559 32.263 31.823 -0.199 0.000 0.991 197 V HN 0.005 nan 8.190 nan 0.000 0.437 198 Y N 3.210 123.273 120.300 -0.396 0.000 2.369 198 Y HA 0.777 5.327 4.550 -0.000 0.000 0.337 198 Y C 0.510 176.228 175.900 -0.304 0.000 0.961 198 Y CA -0.317 57.519 58.100 -0.441 0.000 1.186 198 Y CB 1.806 39.667 38.460 -0.998 0.000 1.139 198 Y HN 0.941 nan 8.280 nan 0.000 0.494 199 A N 2.275 125.113 122.820 0.030 0.000 2.386 199 A HA 0.675 4.995 4.320 -0.000 0.000 0.311 199 A C -1.249 176.288 177.584 -0.078 0.000 1.068 199 A CA -0.739 51.287 52.037 -0.019 0.000 0.743 199 A CB 0.987 19.946 19.000 -0.068 0.000 1.258 199 A HN 0.823 nan 8.150 nan 0.000 0.429 200 c N 1.731 120.176 118.600 -0.258 0.000 2.351 200 c HA 0.753 5.323 4.570 -0.000 0.000 0.326 200 c C -0.115 173.750 174.090 -0.375 0.000 1.272 200 c CA -0.299 55.665 56.329 -0.610 0.000 1.650 200 c CB 0.245 42.379 42.510 -0.626 0.000 2.257 200 c HN 0.928 nan 8.230 nan 0.000 0.505 201 E N 4.932 124.906 120.200 -0.376 0.000 2.346 201 E HA 0.451 4.801 4.350 -0.000 0.000 0.239 201 E C -1.012 175.460 176.600 -0.215 0.000 0.943 201 E CA -0.326 55.933 56.400 -0.236 0.000 0.751 201 E CB 1.012 30.610 29.700 -0.171 0.000 1.241 201 E HN 0.674 nan 8.360 nan 0.000 0.423 202 V N 3.356 123.148 119.914 -0.203 0.000 2.637 202 V HA 0.177 4.297 4.120 -0.000 0.000 0.296 202 V C 0.371 176.390 176.094 -0.126 0.000 1.046 202 V CA 0.187 62.379 62.300 -0.180 0.000 1.066 202 V CB 1.447 33.152 31.823 -0.196 0.000 0.968 202 V HN 0.658 nan 8.190 nan 0.000 0.483 203 T N 4.733 119.224 114.554 -0.106 0.000 3.077 203 T HA 0.311 4.661 4.350 -0.000 0.000 0.359 203 T C -0.683 173.999 174.700 -0.029 0.000 1.108 203 T CA -0.252 61.808 62.100 -0.066 0.000 1.170 203 T CB -0.343 68.481 68.868 -0.073 0.000 1.045 203 T HN 0.821 nan 8.240 nan 0.000 0.505 204 H N 1.612 120.618 119.070 -0.107 0.000 2.797 204 H HA 0.358 4.914 4.556 -0.000 0.000 0.362 204 H C 0.908 176.221 175.328 -0.025 0.000 1.183 204 H CA -0.519 55.481 56.048 -0.081 0.000 1.197 204 H CB 2.135 31.826 29.762 -0.118 0.000 1.835 204 H HN 0.515 nan 8.280 nan 0.000 0.567 205 Q N 1.410 120.810 119.800 -0.666 0.000 2.119 205 Q HA -0.033 4.307 4.340 -0.000 0.000 0.201 205 Q C 1.465 177.464 176.000 -0.002 0.000 0.972 205 Q CA 1.732 57.351 55.803 -0.307 0.000 0.847 205 Q CB -0.408 28.109 28.738 -0.368 0.000 0.903 205 Q HN 0.841 nan 8.270 nan 0.000 0.433 206 G N 0.902 109.879 108.800 0.295 0.000 2.598 206 G HA2 0.018 3.978 3.960 -0.000 0.000 0.215 206 G HA3 0.018 3.978 3.960 -0.000 0.000 0.215 206 G C 0.428 175.421 174.900 0.156 0.000 1.131 206 G CA -0.082 45.175 45.100 0.262 0.000 0.785 206 G HN 0.233 nan 8.290 nan 0.000 0.539 207 L N 1.817 123.126 121.223 0.143 0.000 2.319 207 L HA 0.171 4.511 4.340 -0.000 0.000 0.280 207 L C 1.915 178.801 176.870 0.026 0.000 1.099 207 L CA -0.280 54.596 54.840 0.060 0.000 0.828 207 L CB 1.653 43.735 42.059 0.038 0.000 1.150 207 L HN 0.217 nan 8.230 nan 0.000 0.442 208 S N 0.851 116.559 115.700 0.014 0.000 2.428 208 S HA -0.054 4.415 4.470 -0.000 0.000 0.230 208 S C 0.772 175.368 174.600 -0.007 0.000 1.014 208 S CA 0.475 58.678 58.200 0.004 0.000 0.957 208 S CB 0.135 63.336 63.200 0.003 0.000 0.784 208 S HN 0.657 nan 8.310 nan 0.000 0.499 209 S N 1.545 117.238 115.700 -0.013 0.000 2.556 209 S HA 0.588 5.058 4.470 -0.000 0.000 0.271 209 S C -3.232 171.348 174.600 -0.032 0.000 1.135 209 S CA -1.533 56.653 58.200 -0.023 0.000 0.858 209 S CB 1.477 64.663 63.200 -0.023 0.000 1.114 209 S HN 0.173 nan 8.310 nan 0.000 0.468 210 P HA 0.116 nan 4.420 nan 0.000 0.264 210 P C -0.659 176.602 177.300 -0.065 0.000 1.183 210 P CA -0.123 62.944 63.100 -0.056 0.000 0.763 210 P CB 0.312 31.976 31.700 -0.059 0.000 0.807 211 V N 3.922 123.786 119.914 -0.083 0.000 2.532 211 V HA 0.430 4.550 4.120 -0.000 0.000 0.295 211 V C 0.582 176.605 176.094 -0.119 0.000 1.041 211 V CA 0.092 62.334 62.300 -0.097 0.000 0.926 211 V CB 1.791 33.547 31.823 -0.113 0.000 0.992 211 V HN 0.653 nan 8.190 nan 0.000 0.457 212 T N 4.663 119.150 114.554 -0.111 0.000 2.916 212 T HA 0.537 4.887 4.350 -0.000 0.000 0.298 212 T C -0.913 173.722 174.700 -0.108 0.000 1.031 212 T CA -0.809 61.219 62.100 -0.120 0.000 0.993 212 T CB 1.547 70.355 68.868 -0.099 0.000 1.045 212 T HN 0.408 nan 8.240 nan 0.000 0.454 213 K N 1.770 122.102 120.400 -0.113 0.000 2.427 213 K HA 0.836 5.156 4.320 -0.000 0.000 0.252 213 K C -0.619 175.966 176.600 -0.025 0.000 0.931 213 K CA -0.703 55.540 56.287 -0.073 0.000 0.793 213 K CB 2.131 34.569 32.500 -0.102 0.000 1.211 213 K HN 0.743 nan 8.250 nan 0.000 0.426 214 S N 1.946 117.667 115.700 0.036 0.000 2.661 214 S HA 0.812 5.282 4.470 -0.000 0.000 0.268 214 S C -1.736 172.974 174.600 0.183 0.000 1.162 214 S CA -0.776 57.467 58.200 0.072 0.000 0.817 214 S CB 0.757 63.940 63.200 -0.028 0.000 1.141 214 S HN 0.458 nan 8.310 nan 0.000 0.477 215 F N 0.124 120.168 119.950 0.156 0.000 2.685 215 F HA 0.858 5.385 4.527 -0.000 0.000 0.315 215 F C -1.590 174.329 175.800 0.198 0.000 1.126 215 F CA -1.104 56.990 58.000 0.157 0.000 0.950 215 F CB 0.886 39.986 39.000 0.168 0.000 1.360 215 F HN 0.594 nan 8.300 nan 0.000 0.469 216 N N 0.601 119.518 118.700 0.361 0.000 2.354 216 N HA 0.434 5.174 4.740 -0.000 0.000 0.287 216 N C 0.212 175.971 175.510 0.413 0.000 1.016 216 N CA -1.060 52.132 53.050 0.237 0.000 0.871 216 N CB 2.225 40.782 38.487 0.116 0.000 1.299 216 N HN 0.834 nan 8.380 nan 0.000 0.482 217 R N 1.875 122.615 120.500 0.399 0.000 2.248 217 R HA -0.305 4.035 4.340 -0.000 0.000 0.236 217 R C 1.843 178.287 176.300 0.240 0.000 1.111 217 R CA 2.721 59.023 56.100 0.338 0.000 0.894 217 R CB -1.002 29.367 30.300 0.115 0.000 0.905 217 R HN 0.813 nan 8.270 nan 0.000 0.426 218 G N 0.248 109.138 108.800 0.149 0.000 2.545 218 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 218 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 218 G C 0.006 174.977 174.900 0.119 0.000 1.218 218 G CA 0.677 45.845 45.100 0.113 0.000 0.787 218 G HN 0.529 nan 8.290 nan 0.000 0.571 219 E N -0.654 119.622 120.200 0.126 0.000 3.326 219 E HA 0.010 4.360 4.350 -0.000 0.000 0.285 219 E C 0.169 176.830 176.600 0.102 0.000 0.864 219 E CA 0.045 56.515 56.400 0.116 0.000 0.984 219 E CB 0.061 29.848 29.700 0.146 0.000 0.952 219 E HN 0.304 nan 8.360 nan 0.000 0.525 220 C N 0.000 119.343 119.300 0.071 0.000 2.653 220 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 220 C CA 0.000 59.049 59.018 0.051 0.000 1.963 220 C CB 0.000 27.764 27.740 0.041 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568