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 2wrs_1_A DATA FIRST_RESID 32 DATA SEQUENCE EYPTVNEIPV GEVRLYQIAD GVWSHIATQS FDGAVYPSNG LIVRDGDELL DATA SEQUENCE LIDTAWGAKN TAALLAEIEK QIGLPVTRAV STHFHDDRVG GVDVLRAAGV DATA SEQUENCE ATYASPSTRR LAEAEGNEIP THSLEGLSSS GDAVRFGPVE LFYPGAAHST DATA SEQUENCE DNLVVYVPSA NVLYGGCAVH ELSRTSAGNV ADADLAEWPT SVERIQKHYP DATA SEQUENCE EAEVVIPGHG LPGGLDLLQH TANVVKAHKN 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.680 176.600 0.133 0.000 1.382 32 E CA 0.000 56.484 56.400 0.140 0.000 0.976 32 E CB 0.000 29.806 29.700 0.177 0.000 0.812 33 Y N 3.427 123.635 120.300 -0.152 0.000 2.511 33 Y HA 0.337 4.888 4.550 0.003 0.000 0.332 33 Y C -2.149 173.653 175.900 -0.164 0.000 1.177 33 Y CA -1.701 56.137 58.100 -0.437 0.000 1.422 33 Y CB 0.705 38.853 38.460 -0.521 0.000 1.271 33 Y HN -0.075 nan 8.280 nan 0.000 0.550 34 P HA 0.212 nan 4.420 nan 0.000 0.275 34 P C -1.000 176.247 177.300 -0.090 0.000 1.228 34 P CA -0.357 62.615 63.100 -0.213 0.000 0.786 34 P CB 1.012 32.575 31.700 -0.229 0.000 0.927 35 T N -2.289 112.263 114.554 -0.003 0.000 2.926 35 T HA 0.210 4.562 4.350 0.003 0.000 0.289 35 T C 0.884 175.604 174.700 0.033 0.000 1.054 35 T CA -0.674 61.455 62.100 0.047 0.000 1.015 35 T CB 1.070 69.967 68.868 0.048 0.000 1.167 35 T HN 0.108 nan 8.240 nan 0.000 0.526 36 V N 1.903 121.843 119.914 0.043 0.000 2.546 36 V HA -0.226 3.896 4.120 0.003 0.000 0.254 36 V C 1.592 177.691 176.094 0.010 0.000 1.076 36 V CA 2.738 65.056 62.300 0.030 0.000 1.087 36 V CB -1.438 30.392 31.823 0.012 0.000 0.674 36 V HN 0.934 nan 8.190 nan 0.000 0.470 37 N N 0.188 118.891 118.700 0.006 0.000 2.398 37 N HA 0.021 4.763 4.740 0.003 0.000 0.188 37 N C 1.103 176.614 175.510 0.002 0.000 1.122 37 N CA 0.769 53.819 53.050 -0.001 0.000 0.866 37 N CB 0.024 38.509 38.487 -0.003 0.000 0.970 37 N HN 0.714 nan 8.380 nan 0.000 0.462 38 E N 0.375 120.578 120.200 0.005 0.000 2.562 38 E HA 0.227 4.579 4.350 0.003 0.000 0.214 38 E C -0.365 176.237 176.600 0.003 0.000 0.979 38 E CA -0.053 56.349 56.400 0.004 0.000 1.002 38 E CB 0.643 30.345 29.700 0.004 0.000 1.048 38 E HN 0.361 nan 8.360 nan 0.000 0.488 39 I N 3.465 124.038 120.570 0.005 0.000 2.437 39 I HA 0.254 4.426 4.170 0.003 0.000 0.279 39 I C -2.428 173.690 176.117 0.002 0.000 1.028 39 I CA -2.584 58.720 61.300 0.007 0.000 1.142 39 I CB 1.113 39.123 38.000 0.016 0.000 1.266 39 I HN -0.242 nan 8.210 nan 0.000 0.461 40 P HA 0.029 nan 4.420 nan 0.000 0.263 40 P C 0.139 177.433 177.300 -0.010 0.000 1.195 40 P CA -0.028 63.068 63.100 -0.007 0.000 0.762 40 P CB 0.595 32.291 31.700 -0.006 0.000 0.799 41 V N 3.258 123.160 119.914 -0.020 0.000 2.752 41 V HA 0.143 4.265 4.120 0.003 0.000 0.306 41 V C 1.858 177.936 176.094 -0.027 0.000 1.099 41 V CA 2.091 64.371 62.300 -0.034 0.000 1.240 41 V CB -0.335 31.454 31.823 -0.057 0.000 0.887 41 V HN 1.072 nan 8.190 nan 0.000 0.499 42 G N 3.452 112.236 108.800 -0.026 0.000 2.234 42 G HA2 -0.198 3.764 3.960 0.003 0.000 0.235 42 G HA3 -0.198 3.764 3.960 0.003 0.000 0.235 42 G C 0.087 174.982 174.900 -0.008 0.000 0.997 42 G CA 0.268 45.358 45.100 -0.017 0.000 0.623 42 G HN 0.662 nan 8.290 nan 0.000 0.514 43 E N -0.602 119.596 120.200 -0.002 0.000 2.222 43 E HA 0.677 5.029 4.350 0.003 0.000 0.267 43 E C -0.700 175.909 176.600 0.015 0.000 0.963 43 E CA -0.717 55.685 56.400 0.003 0.000 0.837 43 E CB 2.542 32.243 29.700 0.002 0.000 1.183 43 E HN 0.135 nan 8.360 nan 0.000 0.403 44 V N 2.725 122.647 119.914 0.015 0.000 2.709 44 V HA 0.446 4.568 4.120 0.003 0.000 0.308 44 V C -0.633 175.480 176.094 0.031 0.000 1.062 44 V CA -0.951 61.368 62.300 0.031 0.000 0.901 44 V CB 1.814 33.645 31.823 0.014 0.000 1.003 44 V HN 0.565 nan 8.190 nan 0.000 0.425 45 R N 3.953 124.481 120.500 0.046 0.000 2.604 45 R HA 0.683 5.025 4.340 0.003 0.000 0.287 45 R C -1.138 175.212 176.300 0.082 0.000 0.970 45 R CA -0.689 55.437 56.100 0.043 0.000 0.946 45 R CB 1.942 32.246 30.300 0.008 0.000 1.127 45 R HN 0.565 nan 8.270 nan 0.000 0.473 46 L N 2.752 124.032 121.223 0.095 0.000 2.296 46 L HA 0.416 4.758 4.340 0.003 0.000 0.286 46 L C -0.784 176.235 176.870 0.248 0.000 1.023 46 L CA -0.952 53.984 54.840 0.160 0.000 0.812 46 L CB 1.033 43.141 42.059 0.082 0.000 1.223 46 L HN 0.490 nan 8.230 nan 0.000 0.421 47 Y N 2.705 123.097 120.300 0.153 0.000 2.328 47 Y HA 0.266 4.818 4.550 0.003 0.000 0.333 47 Y C 0.197 176.234 175.900 0.229 0.000 0.958 47 Y CA -0.839 57.346 58.100 0.141 0.000 1.167 47 Y CB 1.550 40.022 38.460 0.020 0.000 1.151 47 Y HN 0.528 nan 8.280 nan 0.000 0.470 48 Q N 5.717 125.352 119.800 -0.275 0.000 2.244 48 Q HA 0.120 4.462 4.340 0.003 0.000 0.276 48 Q C 0.046 175.777 176.000 -0.448 0.000 1.122 48 Q CA 0.552 56.105 55.803 -0.417 0.000 0.920 48 Q CB 0.161 28.664 28.738 -0.392 0.000 1.186 48 Q HN 0.857 nan 8.270 nan 0.000 0.393 49 I N 2.133 122.552 120.570 -0.252 0.000 2.867 49 I HA 0.277 4.449 4.170 0.003 0.000 0.265 49 I C 0.516 176.547 176.117 -0.143 0.000 1.162 49 I CA 0.912 62.172 61.300 -0.067 0.000 1.471 49 I CB -0.722 37.314 38.000 0.061 0.000 1.123 49 I HN 0.678 nan 8.210 nan 0.000 0.440 50 A N -0.217 122.446 122.820 -0.262 0.000 2.544 50 A HA 0.326 4.648 4.320 0.003 0.000 0.291 50 A C -1.314 176.067 177.584 -0.339 0.000 1.055 50 A CA -0.698 51.201 52.037 -0.229 0.000 0.651 50 A CB 0.352 19.253 19.000 -0.165 0.000 1.296 50 A HN -0.005 nan 8.150 nan 0.000 0.431 51 D N 1.054 121.301 120.400 -0.255 0.000 2.426 51 D HA 0.403 5.045 4.640 0.003 0.000 0.261 51 D C 1.306 177.413 176.300 -0.322 0.000 1.245 51 D CA 2.330 56.167 54.000 -0.272 0.000 0.917 51 D CB 0.324 41.027 40.800 -0.161 0.000 1.123 51 D HN 1.755 nan 8.370 nan 0.000 0.508 52 G N 1.708 110.188 108.800 -0.534 0.000 2.147 52 G HA2 -0.210 3.752 3.960 0.003 0.000 0.244 52 G HA3 -0.210 3.752 3.960 0.003 0.000 0.244 52 G C 0.023 174.672 174.900 -0.419 0.000 1.005 52 G CA 0.105 44.928 45.100 -0.463 0.000 0.713 52 G HN 0.501 nan 8.290 nan 0.000 0.515 53 V N 0.826 120.347 119.914 -0.654 0.000 2.524 53 V HA 0.657 4.779 4.120 0.003 0.000 0.297 53 V C -0.022 175.910 176.094 -0.269 0.000 1.035 53 V CA -1.084 61.082 62.300 -0.224 0.000 0.867 53 V CB 1.281 33.018 31.823 -0.142 0.000 1.004 53 V HN 0.340 nan 8.190 nan 0.000 0.426 54 W N 1.929 123.235 121.300 0.010 0.000 2.719 54 W HA 0.688 5.349 4.660 0.002 0.000 0.352 54 W C 0.265 176.823 176.519 0.065 0.000 1.085 54 W CA -0.859 56.512 57.345 0.044 0.000 1.187 54 W CB 2.250 31.736 29.460 0.043 0.000 1.417 54 W HN 0.559 nan 8.180 nan 0.000 0.557 55 S N 0.164 116.100 115.700 0.392 0.000 2.593 55 S HA 0.551 5.024 4.470 0.003 0.000 0.297 55 S C -0.916 173.812 174.600 0.213 0.000 1.112 55 S CA -0.633 57.709 58.200 0.237 0.000 1.043 55 S CB 1.496 64.894 63.200 0.330 0.000 1.054 55 S HN 0.486 nan 8.310 nan 0.000 0.516 56 H N -0.658 118.509 119.070 0.162 0.000 2.529 56 H HA 0.818 5.375 4.556 0.003 0.000 0.348 56 H C -1.283 174.114 175.328 0.115 0.000 1.152 56 H CA -1.200 54.912 56.048 0.108 0.000 1.202 56 H CB 0.634 30.427 29.762 0.051 0.000 1.562 56 H HN 0.548 nan 8.280 nan 0.000 0.515 57 I N 1.795 122.496 120.570 0.219 0.000 2.533 57 I HA 0.737 4.909 4.170 0.003 0.000 0.290 57 I C -0.454 175.767 176.117 0.174 0.000 1.056 57 I CA -0.516 60.883 61.300 0.165 0.000 1.057 57 I CB 1.948 39.955 38.000 0.013 0.000 1.240 57 I HN 1.030 nan 8.210 nan 0.000 0.423 58 A N 2.950 125.899 122.820 0.215 0.000 2.567 58 A HA 0.992 5.314 4.320 0.003 0.000 0.289 58 A C -0.809 176.884 177.584 0.181 0.000 1.177 58 A CA -0.495 51.644 52.037 0.170 0.000 0.694 58 A CB 1.786 20.894 19.000 0.180 0.000 1.292 58 A HN 0.679 nan 8.150 nan 0.000 0.425 59 T N -1.572 113.034 114.554 0.086 0.000 2.906 59 T HA 0.729 5.081 4.350 0.003 0.000 0.295 59 T C -0.939 173.647 174.700 -0.190 0.000 1.061 59 T CA -0.642 61.470 62.100 0.020 0.000 1.000 59 T CB 1.876 70.748 68.868 0.006 0.000 1.103 59 T HN 0.828 nan 8.240 nan 0.000 0.486 60 Q N 0.661 120.217 119.800 -0.407 0.000 2.315 60 Q HA 0.550 4.892 4.340 0.003 0.000 0.273 60 Q C -0.912 174.852 176.000 -0.394 0.000 1.053 60 Q CA -0.359 54.999 55.803 -0.742 0.000 0.817 60 Q CB 2.390 29.849 28.738 -2.132 0.000 1.326 60 Q HN 0.836 nan 8.270 nan 0.000 0.423 61 S N 3.109 118.670 115.700 -0.232 0.000 2.596 61 S HA 0.328 4.800 4.470 0.003 0.000 0.298 61 S C -0.872 173.784 174.600 0.094 0.000 1.255 61 S CA 0.369 58.543 58.200 -0.043 0.000 1.083 61 S CB -0.354 62.825 63.200 -0.034 0.000 0.837 61 S HN 0.450 nan 8.310 nan 0.000 0.499 62 F N 2.398 122.359 119.950 0.018 0.000 2.623 62 F HA 0.246 4.773 4.527 0.001 0.000 0.323 62 F C -0.240 175.627 175.800 0.112 0.000 1.158 62 F CA -0.697 57.329 58.000 0.044 0.000 1.030 62 F CB 1.310 40.302 39.000 -0.013 0.000 1.280 62 F HN 0.603 nan 8.300 nan 0.000 0.474 63 D N 4.622 124.672 120.400 -0.583 0.000 2.708 63 D HA -0.129 4.513 4.640 0.003 0.000 0.236 63 D C 0.978 177.205 176.300 -0.122 0.000 1.146 63 D CA 2.477 56.205 54.000 -0.453 0.000 0.662 63 D CB -0.838 39.575 40.800 -0.646 0.000 1.059 63 D HN 1.359 nan 8.370 nan 0.000 0.428 64 G N -1.678 107.087 108.800 -0.058 0.000 2.498 64 G HA2 -0.191 3.771 3.960 0.003 0.000 0.229 64 G HA3 -0.191 3.771 3.960 0.003 0.000 0.229 64 G C 0.718 175.634 174.900 0.028 0.000 1.156 64 G CA 0.754 45.847 45.100 -0.012 0.000 0.680 64 G HN 1.329 nan 8.290 nan 0.000 0.512 65 A N -0.323 122.551 122.820 0.090 0.000 2.259 65 A HA 0.765 5.087 4.320 0.003 0.000 0.278 65 A C 0.132 177.811 177.584 0.158 0.000 1.107 65 A CA 0.459 52.555 52.037 0.098 0.000 0.828 65 A CB 1.209 20.253 19.000 0.073 0.000 1.111 65 A HN 1.210 nan 8.150 nan 0.000 0.498 66 V N 0.626 120.562 119.914 0.036 0.000 2.384 66 V HA 0.389 4.511 4.120 0.003 0.000 0.287 66 V C -1.339 174.748 176.094 -0.012 0.000 1.020 66 V CA -0.171 62.157 62.300 0.048 0.000 0.850 66 V CB 0.576 32.388 31.823 -0.018 0.000 0.987 66 V HN 0.687 nan 8.190 nan 0.000 0.436 67 Y N 6.500 126.812 120.300 0.019 0.000 2.446 67 Y HA 0.598 5.151 4.550 0.006 0.000 0.338 67 Y C -2.096 173.903 175.900 0.166 0.000 1.055 67 Y CA -2.698 55.472 58.100 0.116 0.000 1.101 67 Y CB 2.057 40.645 38.460 0.213 0.000 1.221 67 Y HN 0.410 nan 8.280 nan 0.000 0.460 68 P HA 0.299 nan 4.420 nan 0.000 0.282 68 P C -0.929 176.752 177.300 0.635 0.000 1.259 68 P CA -0.495 62.830 63.100 0.374 0.000 0.826 68 P CB 2.057 33.916 31.700 0.265 0.000 1.064 69 S N 1.438 117.439 115.700 0.501 0.000 2.537 69 S HA 0.480 4.952 4.470 0.003 0.000 0.270 69 S C -1.262 173.470 174.600 0.221 0.000 1.142 69 S CA -0.761 57.686 58.200 0.412 0.000 0.870 69 S CB 0.823 64.397 63.200 0.624 0.000 1.112 69 S HN 0.308 nan 8.310 nan 0.000 0.466 70 N N 1.174 119.913 118.700 0.064 0.000 2.370 70 N HA 0.766 5.508 4.740 0.003 0.000 0.303 70 N C 0.034 175.532 175.510 -0.019 0.000 1.103 70 N CA -0.242 52.851 53.050 0.072 0.000 0.848 70 N CB 1.828 40.400 38.487 0.141 0.000 1.235 70 N HN 0.898 nan 8.380 nan 0.000 0.496 71 G N -0.163 108.347 108.800 -0.483 0.000 3.086 71 G HA2 0.704 4.666 3.960 0.003 0.000 0.282 71 G HA3 0.704 4.666 3.960 0.003 0.000 0.282 71 G C -1.688 172.772 174.900 -0.733 0.000 1.343 71 G CA -0.198 44.476 45.100 -0.710 0.000 0.895 71 G HN 0.363 nan 8.290 nan 0.000 0.557 72 L N -0.535 120.340 121.223 -0.580 0.000 2.388 72 L HA 0.753 5.095 4.340 0.003 0.000 0.264 72 L C -1.016 175.844 176.870 -0.016 0.000 0.998 72 L CA -0.624 54.051 54.840 -0.276 0.000 0.817 72 L CB 2.149 43.932 42.059 -0.459 0.000 1.338 72 L HN 0.458 nan 8.230 nan 0.000 0.414 73 I N 3.467 124.113 120.570 0.127 0.000 2.545 73 I HA 0.652 4.824 4.170 0.003 0.000 0.292 73 I C -1.128 175.147 176.117 0.263 0.000 1.040 73 I CA -0.873 60.517 61.300 0.150 0.000 1.068 73 I CB 2.164 40.206 38.000 0.070 0.000 1.251 73 I HN 0.133 nan 8.210 nan 0.000 0.424 74 V N 5.373 125.405 119.914 0.197 0.000 2.623 74 V HA 0.382 4.504 4.120 0.003 0.000 0.304 74 V C 0.050 176.272 176.094 0.213 0.000 1.054 74 V CA -0.782 61.648 62.300 0.216 0.000 0.882 74 V CB 1.968 33.851 31.823 0.100 0.000 1.002 74 V HN 0.697 nan 8.190 nan 0.000 0.424 75 R N 2.259 122.934 120.500 0.292 0.000 2.537 75 R HA 0.008 4.350 4.340 0.003 0.000 0.281 75 R C -0.099 176.263 176.300 0.103 0.000 0.988 75 R CA 0.390 56.611 56.100 0.201 0.000 1.077 75 R CB 0.310 30.734 30.300 0.205 0.000 0.932 75 R HN 0.771 nan 8.270 nan 0.000 0.409 76 D N 3.022 123.467 120.400 0.074 0.000 2.755 76 D HA 0.205 4.847 4.640 0.003 0.000 0.257 76 D C 0.924 177.238 176.300 0.024 0.000 1.291 76 D CA 0.697 54.721 54.000 0.040 0.000 0.836 76 D CB 0.348 41.166 40.800 0.030 0.000 1.059 76 D HN 0.802 nan 8.370 nan 0.000 0.486 77 G N 1.362 110.181 108.800 0.032 0.000 4.526 77 G HA2 -0.382 3.580 3.960 0.003 0.000 0.217 77 G HA3 -0.382 3.580 3.960 0.003 0.000 0.217 77 G C 0.922 175.837 174.900 0.025 0.000 1.428 77 G CA 0.516 45.629 45.100 0.021 0.000 0.928 77 G HN 0.456 nan 8.290 nan 0.000 0.639 78 D N 1.125 121.536 120.400 0.019 0.000 2.489 78 D HA 0.321 4.963 4.640 0.003 0.000 0.231 78 D C 0.958 177.268 176.300 0.018 0.000 1.114 78 D CA 1.216 55.226 54.000 0.016 0.000 0.842 78 D CB 0.600 41.403 40.800 0.006 0.000 1.133 78 D HN 0.674 nan 8.370 nan 0.000 0.506 79 E N -0.828 119.385 120.200 0.021 0.000 2.442 79 E HA 0.516 4.868 4.350 0.003 0.000 0.261 79 E C -0.861 175.756 176.600 0.029 0.000 0.935 79 E CA -0.909 55.502 56.400 0.018 0.000 0.856 79 E CB 1.810 31.520 29.700 0.017 0.000 1.571 79 E HN -0.119 nan 8.360 nan 0.000 0.431 80 L N 1.663 122.897 121.223 0.018 0.000 2.329 80 L HA 0.495 4.837 4.340 0.003 0.000 0.279 80 L C -1.001 175.898 176.870 0.047 0.000 1.014 80 L CA -1.043 53.811 54.840 0.023 0.000 0.814 80 L CB 1.192 43.228 42.059 -0.039 0.000 1.257 80 L HN 0.330 nan 8.230 nan 0.000 0.424 81 L N 3.857 125.124 121.223 0.073 0.000 2.295 81 L HA 0.566 4.908 4.340 0.003 0.000 0.285 81 L C -0.924 175.987 176.870 0.067 0.000 1.035 81 L CA -0.234 54.663 54.840 0.095 0.000 0.806 81 L CB 1.565 43.702 42.059 0.129 0.000 1.214 81 L HN 0.500 nan 8.230 nan 0.000 0.426 82 L N 6.146 127.404 121.223 0.059 0.000 2.307 82 L HA 0.594 4.936 4.340 0.003 0.000 0.284 82 L C -1.077 175.802 176.870 0.015 0.000 1.023 82 L CA -0.235 54.631 54.840 0.043 0.000 0.810 82 L CB 1.249 43.329 42.059 0.035 0.000 1.231 82 L HN 0.472 nan 8.230 nan 0.000 0.423 83 I N 5.030 125.584 120.570 -0.027 0.000 2.328 83 I HA 0.436 4.609 4.170 0.003 0.000 0.287 83 I C -0.614 175.489 176.117 -0.022 0.000 1.012 83 I CA -0.231 61.005 61.300 -0.106 0.000 1.195 83 I CB 0.261 38.064 38.000 -0.328 0.000 1.350 83 I HN 0.641 nan 8.210 nan 0.000 0.464 84 D N 2.310 122.729 120.400 0.033 0.000 10.707 84 D HA -0.126 4.516 4.640 0.003 0.000 0.329 84 D C 0.346 176.730 176.300 0.140 0.000 3.123 84 D CA 0.577 54.624 54.000 0.078 0.000 2.734 84 D CB 0.265 41.123 40.800 0.098 0.000 1.209 84 D HN 0.743 nan 8.370 nan 0.000 0.938 85 T N -1.947 112.647 114.554 0.066 0.000 2.729 85 T HA 0.587 4.939 4.350 0.003 0.000 0.298 85 T C 1.109 175.867 174.700 0.096 0.000 1.013 85 T CA 0.104 62.223 62.100 0.032 0.000 0.957 85 T CB 1.056 69.935 68.868 0.018 0.000 1.130 85 T HN 0.642 nan 8.240 nan 0.000 0.526 86 A N -0.805 122.039 122.820 0.040 0.000 2.462 86 A HA 0.353 4.675 4.320 0.003 0.000 0.261 86 A C 0.394 178.163 177.584 0.308 0.000 1.323 86 A CA -0.501 51.610 52.037 0.123 0.000 0.913 86 A CB -1.272 17.716 19.000 -0.019 0.000 1.028 86 A HN 0.894 nan 8.150 nan 0.000 0.511 87 W N -1.042 120.276 121.300 0.030 0.000 5.071 87 W HA -0.021 4.644 4.660 0.009 0.000 0.420 87 W C 0.299 176.822 176.519 0.006 0.000 1.657 87 W CA 1.437 58.791 57.345 0.015 0.000 0.895 87 W CB -1.450 28.034 29.460 0.040 0.000 2.879 87 W HN 1.769 nan 8.180 nan 0.000 1.265 88 G N 0.236 109.206 108.800 0.284 0.000 2.525 88 G HA2 0.432 4.394 3.960 0.003 0.000 0.685 88 G HA3 0.432 4.394 3.960 0.003 0.000 0.685 88 G C 0.569 175.520 174.900 0.085 0.000 1.285 88 G CA 0.514 45.716 45.100 0.171 0.000 0.849 88 G HN 1.404 nan 8.290 nan 0.000 0.653 89 A N 1.128 123.981 122.820 0.055 0.000 1.859 89 A HA -0.076 4.246 4.320 0.003 0.000 0.217 89 A C 2.474 180.067 177.584 0.015 0.000 1.198 89 A CA 2.506 54.560 52.037 0.028 0.000 0.629 89 A CB -0.497 18.516 19.000 0.022 0.000 0.830 89 A HN 0.789 nan 8.150 nan 0.000 0.446 90 K N -0.485 119.922 120.400 0.011 0.000 2.015 90 K HA -0.206 4.116 4.320 0.003 0.000 0.216 90 K C 1.919 178.518 176.600 -0.001 0.000 1.052 90 K CA 1.876 58.163 56.287 0.000 0.000 0.937 90 K CB -0.627 31.869 32.500 -0.006 0.000 0.719 90 K HN 0.494 nan 8.250 nan 0.000 0.446 91 N N 0.184 118.890 118.700 0.009 0.000 2.043 91 N HA -0.120 4.622 4.740 0.003 0.000 0.193 91 N C 1.854 177.359 175.510 -0.008 0.000 1.037 91 N CA 1.795 54.854 53.050 0.014 0.000 0.851 91 N CB -0.830 37.692 38.487 0.059 0.000 1.027 91 N HN 0.215 nan 8.380 nan 0.000 0.422 92 T N 1.070 115.622 114.554 -0.003 0.000 2.759 92 T HA -0.075 4.277 4.350 0.003 0.000 0.269 92 T C 1.948 176.621 174.700 -0.045 0.000 1.042 92 T CA 1.360 63.437 62.100 -0.038 0.000 1.140 92 T CB -0.415 68.442 68.868 -0.019 0.000 0.864 92 T HN 0.359 nan 8.240 nan 0.000 0.455 93 A N 1.617 124.421 122.820 -0.026 0.000 1.883 93 A HA 0.070 4.392 4.320 0.003 0.000 0.217 93 A C 2.680 180.242 177.584 -0.035 0.000 1.186 93 A CA 1.987 54.008 52.037 -0.027 0.000 0.624 93 A CB -1.208 17.782 19.000 -0.017 0.000 0.822 93 A HN 0.522 nan 8.150 nan 0.000 0.444 94 A N -0.519 122.282 122.820 -0.031 0.000 1.902 94 A HA -0.024 4.298 4.320 0.003 0.000 0.217 94 A C 2.121 179.675 177.584 -0.049 0.000 1.181 94 A CA 1.778 53.797 52.037 -0.031 0.000 0.623 94 A CB -0.701 18.288 19.000 -0.019 0.000 0.818 94 A HN 0.763 nan 8.150 nan 0.000 0.443 95 L N 0.234 121.412 121.223 -0.074 0.000 1.963 95 L HA -0.213 4.129 4.340 0.003 0.000 0.220 95 L C 2.328 179.128 176.870 -0.117 0.000 1.076 95 L CA 2.244 57.010 54.840 -0.124 0.000 0.772 95 L CB -0.843 41.085 42.059 -0.218 0.000 0.892 95 L HN 0.435 nan 8.230 nan 0.000 0.435 96 L N -0.505 120.658 121.223 -0.101 0.000 2.129 96 L HA -0.254 4.088 4.340 0.003 0.000 0.212 96 L C 2.628 179.454 176.870 -0.073 0.000 1.087 96 L CA 1.316 56.105 54.840 -0.085 0.000 0.757 96 L CB -1.135 40.887 42.059 -0.062 0.000 0.896 96 L HN 0.488 nan 8.230 nan 0.000 0.434 97 A N -0.350 122.434 122.820 -0.060 0.000 1.929 97 A HA -0.190 4.132 4.320 0.003 0.000 0.216 97 A C 2.219 179.770 177.584 -0.056 0.000 1.176 97 A CA 1.512 53.520 52.037 -0.049 0.000 0.628 97 A CB -0.320 18.659 19.000 -0.036 0.000 0.816 97 A HN 0.332 nan 8.150 nan 0.000 0.444 98 E N 0.394 120.557 120.200 -0.063 0.000 2.047 98 E HA -0.108 4.244 4.350 0.003 0.000 0.191 98 E C 1.744 178.285 176.600 -0.099 0.000 0.987 98 E CA 1.193 57.554 56.400 -0.064 0.000 0.799 98 E CB -0.380 29.288 29.700 -0.054 0.000 0.752 98 E HN 0.622 nan 8.360 nan 0.000 0.449 99 I N 0.604 121.095 120.570 -0.132 0.000 2.091 99 I HA -0.325 3.847 4.170 0.003 0.000 0.239 99 I C 2.430 178.459 176.117 -0.146 0.000 1.061 99 I CA 1.774 62.962 61.300 -0.187 0.000 1.317 99 I CB -0.455 37.430 38.000 -0.192 0.000 1.031 99 I HN 0.192 nan 8.210 nan 0.000 0.401 100 E N 1.822 121.961 120.200 -0.102 0.000 2.097 100 E HA -0.296 4.056 4.350 0.003 0.000 0.196 100 E C 1.965 178.527 176.600 -0.063 0.000 1.000 100 E CA 2.187 58.542 56.400 -0.075 0.000 0.804 100 E CB -0.248 29.420 29.700 -0.054 0.000 0.740 100 E HN 0.550 nan 8.360 nan 0.000 0.454 101 K N -0.621 119.744 120.400 -0.059 0.000 2.366 101 K HA -0.023 4.300 4.320 0.003 0.000 0.198 101 K C 1.845 178.421 176.600 -0.040 0.000 1.044 101 K CA 1.200 57.463 56.287 -0.040 0.000 0.973 101 K CB 0.135 32.618 32.500 -0.030 0.000 0.767 101 K HN 0.127 nan 8.250 nan 0.000 0.475 102 Q N -0.475 119.285 119.800 -0.066 0.000 2.316 102 Q HA 0.281 4.624 4.340 0.003 0.000 0.235 102 Q C 1.408 177.369 176.000 -0.064 0.000 0.863 102 Q CA 0.247 56.018 55.803 -0.054 0.000 0.939 102 Q CB 0.693 29.391 28.738 -0.067 0.000 1.108 102 Q HN 0.364 nan 8.270 nan 0.000 0.522 103 I N -2.236 118.261 120.570 -0.121 0.000 4.046 103 I HA 0.214 4.386 4.170 0.003 0.000 0.285 103 I C 1.117 177.193 176.117 -0.070 0.000 1.183 103 I CA 0.618 61.842 61.300 -0.127 0.000 1.337 103 I CB 0.919 38.708 38.000 -0.353 0.000 1.478 103 I HN 0.192 nan 8.210 nan 0.000 0.452 104 G N 2.142 110.894 108.800 -0.081 0.000 2.141 104 G HA2 -0.196 3.766 3.960 0.003 0.000 0.242 104 G HA3 -0.196 3.766 3.960 0.003 0.000 0.242 104 G C -0.237 174.638 174.900 -0.040 0.000 0.982 104 G CA -0.194 44.878 45.100 -0.046 0.000 0.662 104 G HN 0.107 nan 8.290 nan 0.000 0.527 105 L N 1.495 122.683 121.223 -0.060 0.000 2.334 105 L HA 0.721 5.063 4.340 0.003 0.000 0.270 105 L C -1.793 175.048 176.870 -0.048 0.000 1.018 105 L CA -2.525 52.291 54.840 -0.040 0.000 0.811 105 L CB 1.340 43.379 42.059 -0.033 0.000 1.271 105 L HN -0.025 nan 8.230 nan 0.000 0.443 106 P HA 0.201 nan 4.420 nan 0.000 0.293 106 P C -0.894 176.398 177.300 -0.014 0.000 1.313 106 P CA -0.443 62.644 63.100 -0.021 0.000 0.787 106 P CB 1.139 32.834 31.700 -0.008 0.000 0.910 107 V N 4.053 123.954 119.914 -0.021 0.000 2.450 107 V HA 0.021 4.144 4.120 0.003 0.000 0.281 107 V C 1.849 177.961 176.094 0.029 0.000 1.019 107 V CA 1.056 63.355 62.300 -0.001 0.000 1.062 107 V CB -0.297 31.518 31.823 -0.014 0.000 0.979 107 V HN 0.764 nan 8.190 nan 0.000 0.477 108 T N 2.141 116.728 114.554 0.054 0.000 2.985 108 T HA 0.339 4.691 4.350 0.003 0.000 0.254 108 T C 0.583 175.370 174.700 0.145 0.000 1.021 108 T CA -0.198 61.949 62.100 0.079 0.000 0.957 108 T CB 0.394 69.300 68.868 0.062 0.000 1.047 108 T HN 0.553 nan 8.240 nan 0.000 0.511 109 R N -0.011 120.590 120.500 0.168 0.000 2.707 109 R HA 0.778 5.120 4.340 0.003 0.000 0.272 109 R C -1.863 174.569 176.300 0.221 0.000 1.011 109 R CA -0.791 55.482 56.100 0.288 0.000 0.893 109 R CB 2.337 32.840 30.300 0.338 0.000 1.233 109 R HN 0.251 nan 8.270 nan 0.000 0.464 110 A N 1.548 124.527 122.820 0.265 0.000 2.455 110 A HA 0.684 5.006 4.320 0.003 0.000 0.300 110 A C -1.292 176.362 177.584 0.117 0.000 1.040 110 A CA -0.608 51.511 52.037 0.137 0.000 0.697 110 A CB 1.917 20.980 19.000 0.104 0.000 1.265 110 A HN 0.302 nan 8.150 nan 0.000 0.407 111 V N 1.254 121.158 119.914 -0.017 0.000 2.604 111 V HA 0.623 4.745 4.120 0.003 0.000 0.305 111 V C 0.130 176.204 176.094 -0.034 0.000 1.043 111 V CA -0.470 61.776 62.300 -0.090 0.000 0.888 111 V CB 2.054 33.709 31.823 -0.279 0.000 0.995 111 V HN 0.864 nan 8.190 nan 0.000 0.429 112 S N 1.871 117.561 115.700 -0.017 0.000 2.456 112 S HA 0.326 4.798 4.470 0.003 0.000 0.316 112 S C 1.009 175.611 174.600 0.002 0.000 1.089 112 S CA -0.261 57.931 58.200 -0.013 0.000 1.101 112 S CB 1.549 64.735 63.200 -0.024 0.000 0.995 112 S HN 0.979 nan 8.310 nan 0.000 0.468 113 T N -0.317 114.261 114.554 0.041 0.000 3.067 113 T HA 0.083 4.435 4.350 0.003 0.000 0.257 113 T C 0.559 175.358 174.700 0.165 0.000 1.105 113 T CA 0.478 62.638 62.100 0.100 0.000 1.104 113 T CB -0.240 68.729 68.868 0.168 0.000 0.925 113 T HN 0.831 nan 8.240 nan 0.000 0.498 114 H N -0.577 118.455 119.070 -0.064 0.000 2.918 114 H HA 0.281 4.838 4.556 0.002 0.000 0.303 114 H C -0.057 175.206 175.328 -0.109 0.000 1.380 114 H CA -1.343 54.655 56.048 -0.083 0.000 1.134 114 H CB 0.149 29.825 29.762 -0.143 0.000 1.842 114 H HN 0.071 nan 8.280 nan 0.000 0.533 115 F N -0.302 119.508 119.950 -0.234 0.000 2.780 115 F HA 0.313 4.841 4.527 0.002 0.000 0.299 115 F C 0.334 175.979 175.800 -0.258 0.000 1.146 115 F CA -0.418 57.444 58.000 -0.229 0.000 1.428 115 F CB -0.864 38.042 39.000 -0.156 0.000 1.115 115 F HN 0.396 nan 8.300 nan 0.000 0.583 116 H N 0.941 119.353 119.070 -1.096 0.000 2.852 116 H HA -0.030 4.530 4.556 0.006 0.000 0.362 116 H C 0.807 175.815 175.328 -0.533 0.000 1.122 116 H CA 0.070 55.629 56.048 -0.815 0.000 1.419 116 H CB 0.488 29.831 29.762 -0.699 0.000 1.401 116 H HN 0.025 nan 8.280 nan 0.000 0.609 117 D N 0.778 121.057 120.400 -0.201 0.000 2.228 117 D HA -0.163 4.479 4.640 0.003 0.000 0.203 117 D C 1.282 177.358 176.300 -0.374 0.000 0.988 117 D CA 1.317 55.220 54.000 -0.163 0.000 0.864 117 D CB -0.233 40.579 40.800 0.020 0.000 0.928 117 D HN 0.647 nan 8.370 nan 0.000 0.469 118 D N -0.945 118.962 120.400 -0.822 0.000 2.352 118 D HA -0.069 4.574 4.640 0.003 0.000 0.232 118 D C 1.308 177.298 176.300 -0.517 0.000 1.055 118 D CA 0.281 53.562 54.000 -1.200 0.000 0.891 118 D CB 0.194 39.877 40.800 -1.862 0.000 0.897 118 D HN 0.114 nan 8.370 nan 0.000 0.529 119 R N -0.208 120.052 120.500 -0.401 0.000 2.444 119 R HA 0.122 4.464 4.340 0.003 0.000 0.201 119 R C 2.000 178.209 176.300 -0.153 0.000 0.861 119 R CA 0.937 56.875 56.100 -0.270 0.000 1.034 119 R CB -0.005 30.032 30.300 -0.437 0.000 1.347 119 R HN 0.247 nan 8.270 nan 0.000 0.659 120 V N -1.788 118.034 119.914 -0.155 0.000 3.661 120 V HA 0.466 4.588 4.120 0.003 0.000 0.271 120 V C 0.882 176.961 176.094 -0.026 0.000 1.315 120 V CA 0.395 62.653 62.300 -0.069 0.000 1.072 120 V CB 0.274 32.068 31.823 -0.048 0.000 0.830 120 V HN 0.089 nan 8.190 nan 0.000 0.443 121 G N 0.652 109.442 108.800 -0.017 0.000 2.494 121 G HA2 0.472 4.434 3.960 0.003 0.000 0.297 121 G HA3 0.472 4.434 3.960 0.003 0.000 0.297 121 G C 0.970 175.905 174.900 0.059 0.000 0.971 121 G CA 0.566 45.698 45.100 0.052 0.000 1.378 121 G HN 1.524 nan 8.290 nan 0.000 0.456 122 G N 1.015 109.836 108.800 0.034 0.000 2.273 122 G HA2 -0.225 3.737 3.960 0.003 0.000 0.162 122 G HA3 -0.225 3.737 3.960 0.003 0.000 0.162 122 G C 1.207 176.110 174.900 0.005 0.000 1.006 122 G CA 0.258 45.372 45.100 0.024 0.000 0.704 122 G HN 0.666 nan 8.290 nan 0.000 0.487 123 V N 1.468 121.382 119.914 0.000 0.000 2.236 123 V HA -0.305 3.817 4.120 0.003 0.000 0.255 123 V C 2.645 178.732 176.094 -0.012 0.000 1.068 123 V CA 2.966 65.261 62.300 -0.009 0.000 1.044 123 V CB -0.387 31.426 31.823 -0.017 0.000 0.653 123 V HN 0.500 nan 8.190 nan 0.000 0.448 124 D N -0.463 119.931 120.400 -0.010 0.000 2.158 124 D HA -0.153 4.489 4.640 0.003 0.000 0.197 124 D C 2.073 178.368 176.300 -0.009 0.000 0.995 124 D CA 1.625 55.618 54.000 -0.011 0.000 0.846 124 D CB -0.240 40.556 40.800 -0.007 0.000 0.941 124 D HN 0.404 nan 8.370 nan 0.000 0.456 125 V N 1.050 120.961 119.914 -0.005 0.000 2.427 125 V HA -0.185 3.937 4.120 0.003 0.000 0.248 125 V C 2.644 178.732 176.094 -0.009 0.000 1.051 125 V CA 0.915 63.211 62.300 -0.007 0.000 1.048 125 V CB -0.348 31.471 31.823 -0.006 0.000 0.666 125 V HN 0.173 nan 8.190 nan 0.000 0.456 126 L N -0.488 120.730 121.223 -0.009 0.000 1.994 126 L HA -0.186 4.156 4.340 0.003 0.000 0.208 126 L C 2.744 179.613 176.870 -0.000 0.000 1.071 126 L CA 1.896 56.734 54.840 -0.005 0.000 0.745 126 L CB -0.657 41.402 42.059 0.001 0.000 0.892 126 L HN 0.209 nan 8.230 nan 0.000 0.431 127 R N 0.176 120.672 120.500 -0.007 0.000 2.113 127 R HA -0.267 4.075 4.340 0.003 0.000 0.244 127 R C 2.276 178.571 176.300 -0.008 0.000 1.142 127 R CA 1.886 57.979 56.100 -0.012 0.000 0.953 127 R CB -0.396 29.886 30.300 -0.030 0.000 0.860 127 R HN 0.409 nan 8.270 nan 0.000 0.438 128 A N 0.101 122.915 122.820 -0.009 0.000 2.032 128 A HA -0.128 4.194 4.320 0.003 0.000 0.221 128 A C 2.073 179.654 177.584 -0.004 0.000 1.165 128 A CA 1.808 53.841 52.037 -0.007 0.000 0.645 128 A CB -0.498 18.498 19.000 -0.008 0.000 0.807 128 A HN 0.541 nan 8.150 nan 0.000 0.453 129 A N -2.307 120.511 122.820 -0.003 0.000 2.275 129 A HA 0.439 4.761 4.320 0.003 0.000 0.212 129 A C 1.751 179.338 177.584 0.004 0.000 1.201 129 A CA 1.093 53.129 52.037 -0.003 0.000 0.843 129 A CB -0.722 18.273 19.000 -0.008 0.000 0.873 129 A HN 1.849 nan 8.150 nan 0.000 0.492 130 G N -1.472 107.334 108.800 0.010 0.000 2.175 130 G HA2 -0.214 3.748 3.960 0.003 0.000 0.244 130 G HA3 -0.214 3.748 3.960 0.003 0.000 0.244 130 G C 0.236 175.159 174.900 0.037 0.000 0.982 130 G CA 0.078 45.190 45.100 0.020 0.000 0.641 130 G HN 0.780 nan 8.290 nan 0.000 0.527 131 V N 1.389 121.325 119.914 0.037 0.000 2.637 131 V HA 0.559 4.681 4.120 0.003 0.000 0.296 131 V C 1.040 177.188 176.094 0.090 0.000 1.046 131 V CA 0.152 62.492 62.300 0.066 0.000 1.066 131 V CB 1.360 33.217 31.823 0.056 0.000 0.968 131 V HN 1.177 nan 8.190 nan 0.000 0.483 132 A N 4.069 126.986 122.820 0.162 0.000 2.276 132 A HA 0.627 4.949 4.320 0.003 0.000 0.300 132 A C 0.517 178.224 177.584 0.204 0.000 1.235 132 A CA -0.283 51.874 52.037 0.200 0.000 0.867 132 A CB 0.213 19.403 19.000 0.318 0.000 1.137 132 A HN 0.983 nan 8.150 nan 0.000 0.527 133 T N 0.243 114.807 114.554 0.017 0.000 2.867 133 T HA 0.693 5.045 4.350 0.003 0.000 0.282 133 T C -0.760 173.848 174.700 -0.152 0.000 1.000 133 T CA -0.315 61.797 62.100 0.019 0.000 1.042 133 T CB 0.623 69.475 68.868 -0.027 0.000 0.973 133 T HN 0.398 nan 8.240 nan 0.000 0.465 134 Y N 0.485 120.820 120.300 0.060 0.000 2.512 134 Y HA 0.754 5.305 4.550 0.001 0.000 0.348 134 Y C 0.232 176.103 175.900 -0.048 0.000 0.990 134 Y CA -0.926 57.193 58.100 0.031 0.000 1.033 134 Y CB 2.390 40.824 38.460 -0.044 0.000 1.259 134 Y HN 1.205 nan 8.280 nan 0.000 0.461 135 A N 0.608 123.494 122.820 0.111 0.000 2.599 135 A HA 0.712 5.034 4.320 0.003 0.000 0.290 135 A C -0.753 176.847 177.584 0.027 0.000 1.101 135 A CA -0.592 51.468 52.037 0.037 0.000 0.674 135 A CB 0.746 19.753 19.000 0.012 0.000 1.277 135 A HN 0.817 nan 8.150 nan 0.000 0.419 136 S N 0.111 115.802 115.700 -0.016 0.000 2.600 136 S HA 0.432 4.904 4.470 0.003 0.000 0.265 136 S C -1.949 172.623 174.600 -0.048 0.000 1.325 136 S CA -0.419 57.755 58.200 -0.044 0.000 1.002 136 S CB 0.546 63.678 63.200 -0.113 0.000 0.921 136 S HN 0.356 nan 8.310 nan 0.000 0.554 137 P HA -0.032 nan 4.420 nan 0.000 0.220 137 P C 1.669 178.919 177.300 -0.083 0.000 1.148 137 P CA 0.994 64.061 63.100 -0.056 0.000 0.803 137 P CB -0.062 31.606 31.700 -0.054 0.000 0.782 138 S N -1.365 114.266 115.700 -0.115 0.000 2.345 138 S HA -0.134 4.338 4.470 0.003 0.000 0.220 138 S C 1.948 176.478 174.600 -0.118 0.000 1.031 138 S CA 2.029 60.146 58.200 -0.139 0.000 0.996 138 S CB -1.284 61.794 63.200 -0.203 0.000 0.882 138 S HN 0.118 nan 8.310 nan 0.000 0.445 139 T N 2.128 116.637 114.554 -0.074 0.000 2.720 139 T HA -0.065 4.287 4.350 0.003 0.000 0.268 139 T C 1.945 176.629 174.700 -0.028 0.000 1.037 139 T CA 1.279 63.376 62.100 -0.004 0.000 1.144 139 T CB -0.240 68.648 68.868 0.034 0.000 0.864 139 T HN 0.372 nan 8.240 nan 0.000 0.444 140 R N 0.570 121.044 120.500 -0.044 0.000 2.083 140 R HA -0.024 4.318 4.340 0.003 0.000 0.237 140 R C 2.796 179.050 176.300 -0.077 0.000 1.137 140 R CA 1.381 57.452 56.100 -0.048 0.000 0.951 140 R CB -0.200 30.072 30.300 -0.046 0.000 0.851 140 R HN 0.347 nan 8.270 nan 0.000 0.434 141 R N 0.514 120.953 120.500 -0.102 0.000 2.082 141 R HA -0.136 4.206 4.340 0.003 0.000 0.234 141 R C 2.404 178.590 176.300 -0.191 0.000 1.136 141 R CA 1.516 57.541 56.100 -0.125 0.000 0.935 141 R CB -0.563 29.660 30.300 -0.128 0.000 0.842 141 R HN 0.215 nan 8.270 nan 0.000 0.430 142 L N 0.018 121.059 121.223 -0.303 0.000 2.127 142 L HA -0.178 4.164 4.340 0.003 0.000 0.211 142 L C 2.544 179.078 176.870 -0.560 0.000 1.089 142 L CA 1.200 55.669 54.840 -0.617 0.000 0.757 142 L CB -0.471 40.932 42.059 -1.092 0.000 0.899 142 L HN 0.323 nan 8.230 nan 0.000 0.434 143 A N -0.359 122.348 122.820 -0.187 0.000 1.975 143 A HA -0.173 4.149 4.320 0.003 0.000 0.215 143 A C 2.232 179.823 177.584 0.010 0.000 1.170 143 A CA 1.098 53.172 52.037 0.061 0.000 0.656 143 A CB -0.271 18.800 19.000 0.119 0.000 0.821 143 A HN 0.455 nan 8.150 nan 0.000 0.449 144 E N 0.443 120.618 120.200 -0.043 0.000 2.077 144 E HA -0.127 4.225 4.350 0.003 0.000 0.193 144 E C 1.986 178.564 176.600 -0.036 0.000 0.989 144 E CA 1.210 57.589 56.400 -0.035 0.000 0.800 144 E CB -0.308 29.363 29.700 -0.048 0.000 0.746 144 E HN 0.468 nan 8.360 nan 0.000 0.452 145 A N 0.592 123.366 122.820 -0.076 0.000 2.019 145 A HA -0.194 4.128 4.320 0.003 0.000 0.219 145 A C 1.963 179.533 177.584 -0.024 0.000 1.164 145 A CA 1.715 53.711 52.037 -0.068 0.000 0.644 145 A CB -0.398 18.531 19.000 -0.119 0.000 0.805 145 A HN 0.374 nan 8.150 nan 0.000 0.449 146 E N -1.348 118.856 120.200 0.008 0.000 2.474 146 E HA 0.307 4.659 4.350 0.003 0.000 0.195 146 E C 0.937 177.586 176.600 0.081 0.000 1.039 146 E CA 0.611 57.061 56.400 0.084 0.000 0.881 146 E CB -0.164 29.665 29.700 0.216 0.000 0.970 146 E HN 0.651 nan 8.360 nan 0.000 0.486 147 G N 1.544 110.375 108.800 0.051 0.000 2.273 147 G HA2 -0.276 3.686 3.960 0.003 0.000 0.280 147 G HA3 -0.276 3.686 3.960 0.003 0.000 0.280 147 G C -0.435 174.503 174.900 0.063 0.000 1.047 147 G CA 0.376 45.504 45.100 0.047 0.000 0.869 147 G HN 0.198 nan 8.290 nan 0.000 0.502 148 N N 0.334 119.081 118.700 0.079 0.000 2.466 148 N HA 0.400 5.142 4.740 0.003 0.000 0.294 148 N C 0.399 175.937 175.510 0.046 0.000 1.129 148 N CA -0.654 52.442 53.050 0.077 0.000 0.931 148 N CB 0.855 39.410 38.487 0.113 0.000 1.193 148 N HN 0.488 nan 8.380 nan 0.000 0.500 149 E N 0.534 120.753 120.200 0.031 0.000 2.604 149 E HA -0.049 4.303 4.350 0.003 0.000 0.267 149 E C -0.271 176.330 176.600 0.001 0.000 0.970 149 E CA 0.748 57.154 56.400 0.011 0.000 0.956 149 E CB 0.334 30.039 29.700 0.008 0.000 0.939 149 E HN 0.376 nan 8.360 nan 0.000 0.465 150 I N 5.207 125.767 120.570 -0.017 0.000 2.359 150 I HA 0.211 4.383 4.170 0.003 0.000 0.284 150 I C -2.191 173.891 176.117 -0.058 0.000 1.018 150 I CA -2.422 58.860 61.300 -0.030 0.000 1.173 150 I CB 1.185 39.163 38.000 -0.037 0.000 1.326 150 I HN 0.225 nan 8.210 nan 0.000 0.462 151 P HA -0.035 nan 4.420 nan 0.000 0.259 151 P C 0.824 178.032 177.300 -0.154 0.000 1.163 151 P CA 0.450 63.500 63.100 -0.083 0.000 0.760 151 P CB 0.526 32.201 31.700 -0.042 0.000 0.762 152 T N 2.049 116.445 114.554 -0.262 0.000 2.622 152 T HA -0.123 4.229 4.350 0.003 0.000 0.266 152 T C 0.837 175.237 174.700 -0.501 0.000 1.047 152 T CA 1.405 63.243 62.100 -0.437 0.000 1.159 152 T CB -0.467 67.999 68.868 -0.671 0.000 0.863 152 T HN 0.496 nan 8.240 nan 0.000 0.422 153 H N 0.276 119.157 119.070 -0.315 0.000 2.496 153 H HA 0.551 5.108 4.556 0.003 0.000 0.342 153 H C -0.382 174.891 175.328 -0.092 0.000 1.170 153 H CA -0.334 55.544 56.048 -0.285 0.000 1.274 153 H CB 1.017 30.398 29.762 -0.634 0.000 1.538 153 H HN 0.088 nan 8.280 nan 0.000 0.542 154 S N 1.364 117.162 115.700 0.162 0.000 2.451 154 S HA 0.323 4.795 4.470 0.003 0.000 0.301 154 S C 0.048 174.770 174.600 0.203 0.000 1.116 154 S CA -0.773 57.505 58.200 0.131 0.000 1.093 154 S CB 0.356 63.602 63.200 0.076 0.000 1.017 154 S HN 0.280 nan 8.310 nan 0.000 0.482 155 L N 4.273 125.593 121.223 0.160 0.000 2.278 155 L HA 0.373 4.715 4.340 0.003 0.000 0.287 155 L C 0.462 177.381 176.870 0.082 0.000 1.072 155 L CA -0.587 54.343 54.840 0.150 0.000 0.819 155 L CB 0.461 42.572 42.059 0.086 0.000 1.176 155 L HN 0.465 nan 8.230 nan 0.000 0.435 156 E N 2.207 122.463 120.200 0.093 0.000 2.374 156 E HA 0.334 4.686 4.350 0.003 0.000 0.260 156 E C 1.026 177.656 176.600 0.051 0.000 1.101 156 E CA 0.409 56.842 56.400 0.055 0.000 0.907 156 E CB 1.239 30.974 29.700 0.058 0.000 1.014 156 E HN 0.767 nan 8.360 nan 0.000 0.427 157 G N 1.148 109.966 108.800 0.030 0.000 2.144 157 G HA2 -0.229 3.733 3.960 0.003 0.000 0.218 157 G HA3 -0.229 3.733 3.960 0.003 0.000 0.218 157 G C 0.349 175.268 174.900 0.030 0.000 0.988 157 G CA 0.168 45.291 45.100 0.039 0.000 0.659 157 G HN 0.380 nan 8.290 nan 0.000 0.522 158 L N 1.148 122.362 121.223 -0.015 0.000 3.229 158 L HA 0.263 4.605 4.340 0.003 0.000 0.286 158 L C 2.075 178.851 176.870 -0.157 0.000 1.239 158 L CA 0.704 55.513 54.840 -0.050 0.000 1.035 158 L CB 0.747 42.760 42.059 -0.078 0.000 1.408 158 L HN 0.254 nan 8.230 nan 0.000 0.593 159 S N -1.722 113.916 115.700 -0.103 0.000 2.470 159 S HA 0.056 4.528 4.470 0.003 0.000 0.225 159 S C 0.962 175.543 174.600 -0.032 0.000 1.006 159 S CA 0.060 58.163 58.200 -0.160 0.000 0.934 159 S CB -0.110 63.037 63.200 -0.089 0.000 0.778 159 S HN 0.366 nan 8.310 nan 0.000 0.517 160 S N 1.949 117.703 115.700 0.091 0.000 2.537 160 S HA 0.648 5.120 4.470 0.003 0.000 0.301 160 S C -0.086 174.641 174.600 0.212 0.000 1.092 160 S CA -0.707 57.584 58.200 0.152 0.000 1.048 160 S CB 1.503 64.745 63.200 0.069 0.000 1.053 160 S HN 0.380 nan 8.310 nan 0.000 0.501 161 S N 1.191 116.936 115.700 0.075 0.000 2.560 161 S HA 0.529 5.001 4.470 0.003 0.000 0.284 161 S C 1.376 175.876 174.600 -0.166 0.000 1.327 161 S CA -0.132 57.928 58.200 -0.233 0.000 1.055 161 S CB -0.002 63.000 63.200 -0.330 0.000 0.868 161 S HN 2.360 nan 8.310 nan 0.000 0.506 162 G N 1.179 109.772 108.800 -0.345 0.000 2.199 162 G HA2 -0.220 3.742 3.960 0.003 0.000 0.254 162 G HA3 -0.220 3.742 3.960 0.003 0.000 0.254 162 G C -0.291 174.625 174.900 0.026 0.000 0.982 162 G CA 0.106 45.149 45.100 -0.095 0.000 0.632 162 G HN 0.753 nan 8.290 nan 0.000 0.529 163 D N 1.103 121.471 120.400 -0.054 0.000 2.382 163 D HA 0.607 5.249 4.640 0.003 0.000 0.240 163 D C 0.525 176.898 176.300 0.123 0.000 1.146 163 D CA 1.384 55.421 54.000 0.062 0.000 0.897 163 D CB 1.316 42.157 40.800 0.067 0.000 1.197 163 D HN 1.076 nan 8.370 nan 0.000 0.432 164 A N 0.881 123.818 122.820 0.195 0.000 2.488 164 A HA 0.611 4.933 4.320 0.003 0.000 0.298 164 A C -0.816 176.879 177.584 0.185 0.000 1.044 164 A CA -0.715 51.471 52.037 0.247 0.000 0.693 164 A CB 1.266 20.449 19.000 0.304 0.000 1.272 164 A HN 0.367 nan 8.150 nan 0.000 0.402 165 V N -0.601 119.423 119.914 0.182 0.000 3.001 165 V HA 0.834 4.956 4.120 0.003 0.000 0.314 165 V C -0.438 175.767 176.094 0.184 0.000 1.099 165 V CA -1.250 61.145 62.300 0.160 0.000 0.989 165 V CB 1.862 33.772 31.823 0.146 0.000 1.040 165 V HN 0.842 nan 8.190 nan 0.000 0.434 166 R N 1.603 122.197 120.500 0.157 0.000 2.368 166 R HA 0.580 4.922 4.340 0.003 0.000 0.302 166 R C -1.642 174.761 176.300 0.171 0.000 1.002 166 R CA -0.677 55.516 56.100 0.154 0.000 0.929 166 R CB 1.289 31.648 30.300 0.098 0.000 1.073 166 R HN 0.887 nan 8.270 nan 0.000 0.464 167 F N 2.572 122.525 119.950 0.005 0.000 2.716 167 F HA 0.293 4.824 4.527 0.006 0.000 0.354 167 F C 0.887 176.658 175.800 -0.047 0.000 1.168 167 F CA 0.425 58.394 58.000 -0.051 0.000 1.045 167 F CB 0.895 39.847 39.000 -0.079 0.000 1.311 167 F HN 0.829 nan 8.300 nan 0.000 0.477 168 G N 6.398 115.065 108.800 -0.221 0.000 2.672 168 G HA2 -0.340 3.622 3.960 0.003 0.000 0.324 168 G HA3 -0.340 3.622 3.960 0.003 0.000 0.324 168 G C -1.767 173.141 174.900 0.014 0.000 1.286 168 G CA 0.294 45.331 45.100 -0.105 0.000 1.004 168 G HN 0.486 nan 8.290 nan 0.000 0.548 169 P HA 0.287 nan 4.420 nan 0.000 0.253 169 P C 0.430 177.766 177.300 0.060 0.000 1.260 169 P CA 1.187 64.313 63.100 0.042 0.000 0.800 169 P CB -0.253 31.468 31.700 0.034 0.000 1.162 170 V N -3.540 116.439 119.914 0.108 0.000 3.126 170 V HA 0.606 4.728 4.120 0.003 0.000 0.314 170 V C -0.674 175.529 176.094 0.181 0.000 1.138 170 V CA -1.501 60.870 62.300 0.119 0.000 1.034 170 V CB 2.521 34.406 31.823 0.103 0.000 1.075 170 V HN -0.144 nan 8.190 nan 0.000 0.442 171 E N 1.165 121.502 120.200 0.229 0.000 2.166 171 E HA 0.615 4.967 4.350 0.003 0.000 0.275 171 E C -1.345 175.407 176.600 0.253 0.000 0.941 171 E CA -0.810 55.755 56.400 0.275 0.000 0.784 171 E CB 1.680 31.608 29.700 0.381 0.000 1.115 171 E HN 0.757 nan 8.360 nan 0.000 0.399 172 L N 4.429 125.786 121.223 0.224 0.000 2.307 172 L HA 0.513 4.855 4.340 0.003 0.000 0.282 172 L C -0.548 176.492 176.870 0.284 0.000 1.051 172 L CA -0.793 54.164 54.840 0.195 0.000 0.804 172 L CB 0.684 42.801 42.059 0.098 0.000 1.197 172 L HN 0.513 nan 8.230 nan 0.000 0.431 173 F N 2.996 123.003 119.950 0.096 0.000 2.547 173 F HA 0.378 4.914 4.527 0.015 0.000 0.316 173 F C -1.149 174.713 175.800 0.105 0.000 1.121 173 F CA -0.911 57.133 58.000 0.074 0.000 0.911 173 F CB 1.476 40.533 39.000 0.096 0.000 1.179 173 F HN 0.298 nan 8.300 nan 0.000 0.443 174 Y N 8.793 128.693 120.300 -0.667 0.000 2.593 174 Y HA 0.515 5.050 4.550 -0.024 0.000 0.331 174 Y C -2.498 172.919 175.900 -0.805 0.000 0.986 174 Y CA -3.436 54.337 58.100 -0.546 0.000 1.262 174 Y CB 0.978 39.251 38.460 -0.311 0.000 1.098 174 Y HN 0.332 nan 8.280 nan 0.000 0.506 175 P HA 0.214 nan 4.420 nan 0.000 0.219 175 P C 0.833 177.667 177.300 -0.776 0.000 1.832 175 P CA 0.686 63.338 63.100 -0.746 0.000 1.014 175 P CB 0.096 31.643 31.700 -0.255 0.000 1.939 176 G N 3.013 111.119 108.800 -1.157 0.000 2.602 176 G HA2 -0.167 3.795 3.960 0.003 0.000 0.317 176 G HA3 -0.167 3.795 3.960 0.003 0.000 0.317 176 G C -0.157 174.370 174.900 -0.623 0.000 1.327 176 G CA 0.112 44.681 45.100 -0.886 0.000 0.971 176 G HN 0.707 nan 8.290 nan 0.000 0.540 177 A N -0.971 121.682 122.820 -0.279 0.000 2.330 177 A HA 1.029 5.351 4.320 0.003 0.000 0.327 177 A C 0.558 177.988 177.584 -0.257 0.000 1.155 177 A CA 0.669 52.598 52.037 -0.181 0.000 0.803 177 A CB 1.535 20.492 19.000 -0.072 0.000 1.208 177 A HN 2.453 nan 8.150 nan 0.000 0.477 178 A N 0.863 123.409 122.820 -0.457 0.000 2.043 178 A HA 0.392 4.714 4.320 0.003 0.000 0.183 178 A C 1.317 178.133 177.584 -1.280 0.000 1.568 178 A CA 0.754 52.184 52.037 -1.011 0.000 1.796 178 A CB -0.819 17.382 19.000 -1.332 0.000 1.908 178 A HN 1.211 nan 8.150 nan 0.000 0.851 179 H N 0.780 118.808 119.070 -1.736 0.000 2.491 179 H HA 0.231 4.792 4.556 0.008 0.000 0.290 179 H C 0.570 175.601 175.328 -0.495 0.000 1.050 179 H CA 1.781 57.134 56.048 -1.159 0.000 1.309 179 H CB 0.067 29.281 29.762 -0.914 0.000 1.392 179 H HN 0.597 nan 8.280 nan 0.000 0.554 180 S N -2.154 113.298 115.700 -0.413 0.000 2.625 180 S HA 0.159 4.631 4.470 0.003 0.000 0.271 180 S C 0.904 175.440 174.600 -0.108 0.000 1.161 180 S CA -0.256 57.817 58.200 -0.212 0.000 0.820 180 S CB 1.093 64.194 63.200 -0.165 0.000 1.137 180 S HN 0.284 nan 8.310 nan 0.000 0.470 181 T N -2.024 112.534 114.554 0.006 0.000 3.085 181 T HA 0.069 4.421 4.350 0.003 0.000 0.263 181 T C 0.624 175.392 174.700 0.113 0.000 1.127 181 T CA 1.188 63.306 62.100 0.030 0.000 1.103 181 T CB -0.662 68.219 68.868 0.022 0.000 0.921 181 T HN 0.760 nan 8.240 nan 0.000 0.510 182 D N 1.186 121.644 120.400 0.097 0.000 2.431 182 D HA -0.015 4.627 4.640 0.003 0.000 0.213 182 D C -0.023 176.348 176.300 0.118 0.000 1.130 182 D CA -0.606 53.438 54.000 0.074 0.000 0.834 182 D CB -0.988 39.840 40.800 0.048 0.000 0.985 182 D HN 0.642 nan 8.370 nan 0.000 0.504 183 N N 1.568 120.308 118.700 0.067 0.000 2.411 183 N HA 0.014 4.756 4.740 0.003 0.000 0.265 183 N C -0.022 175.522 175.510 0.057 0.000 1.266 183 N CA 0.046 53.078 53.050 -0.030 0.000 0.889 183 N CB 1.178 39.513 38.487 -0.253 0.000 1.069 183 N HN 0.115 nan 8.380 nan 0.000 0.476 184 L N 1.707 122.967 121.223 0.062 0.000 2.360 184 L HA 0.495 4.837 4.340 0.003 0.000 0.271 184 L C 0.630 177.532 176.870 0.053 0.000 1.057 184 L CA -1.161 53.727 54.840 0.080 0.000 0.803 184 L CB 1.537 43.639 42.059 0.072 0.000 1.207 184 L HN 0.488 nan 8.230 nan 0.000 0.445 185 V N 0.258 120.225 119.914 0.087 0.000 3.113 185 V HA 0.794 4.916 4.120 0.003 0.000 0.316 185 V C -0.636 175.547 176.094 0.148 0.000 1.125 185 V CA -0.594 61.762 62.300 0.093 0.000 1.026 185 V CB 2.269 34.127 31.823 0.059 0.000 1.080 185 V HN 0.431 nan 8.190 nan 0.000 0.444 186 V N 2.149 122.153 119.914 0.151 0.000 2.733 186 V HA 0.457 4.579 4.120 0.003 0.000 0.306 186 V C -1.555 174.614 176.094 0.125 0.000 1.084 186 V CA -0.400 61.994 62.300 0.156 0.000 0.905 186 V CB 1.706 33.635 31.823 0.175 0.000 1.010 186 V HN 0.951 nan 8.190 nan 0.000 0.424 187 Y N 3.912 124.157 120.300 -0.091 0.000 2.341 187 Y HA 0.646 5.198 4.550 0.004 0.000 0.338 187 Y C -0.151 175.751 175.900 0.003 0.000 0.965 187 Y CA -1.081 56.938 58.100 -0.135 0.000 1.108 187 Y CB 2.055 40.391 38.460 -0.207 0.000 1.180 187 Y HN 0.403 nan 8.280 nan 0.000 0.458 188 V N 9.605 129.251 119.914 -0.446 0.000 2.299 188 V HA 0.178 4.300 4.120 0.003 0.000 0.255 188 V C -1.618 174.096 176.094 -0.633 0.000 1.100 188 V CA -1.249 60.819 62.300 -0.387 0.000 0.938 188 V CB 0.656 32.337 31.823 -0.236 0.000 1.139 188 V HN 0.723 nan 8.190 nan 0.000 0.490 189 P HA -0.145 nan 4.420 nan 0.000 0.219 189 P C 1.447 178.673 177.300 -0.123 0.000 1.146 189 P CA 1.380 64.372 63.100 -0.180 0.000 0.808 189 P CB 0.277 32.046 31.700 0.116 0.000 0.779 190 S N -1.603 114.029 115.700 -0.114 0.000 2.701 190 S HA 0.368 4.840 4.470 0.003 0.000 0.220 190 S C 1.299 175.837 174.600 -0.103 0.000 0.954 190 S CA 0.383 58.538 58.200 -0.076 0.000 0.936 190 S CB -0.730 62.438 63.200 -0.052 0.000 0.777 190 S HN 0.180 nan 8.310 nan 0.000 0.518 191 A N 0.711 123.434 122.820 -0.163 0.000 2.726 191 A HA 0.388 4.710 4.320 0.003 0.000 0.192 191 A C 0.668 178.152 177.584 -0.166 0.000 1.412 191 A CA 0.180 52.129 52.037 -0.147 0.000 1.073 191 A CB -0.474 18.436 19.000 -0.150 0.000 1.331 191 A HN 0.516 nan 8.150 nan 0.000 0.537 192 N N -1.210 117.306 118.700 -0.307 0.000 2.863 192 N HA -0.159 4.583 4.740 0.003 0.000 0.245 192 N C -0.249 175.144 175.510 -0.195 0.000 1.001 192 N CA 0.796 53.705 53.050 -0.235 0.000 0.901 192 N CB -1.419 37.122 38.487 0.090 0.000 1.124 192 N HN 0.337 nan 8.380 nan 0.000 0.582 193 V N 1.343 121.082 119.914 -0.292 0.000 2.446 193 V HA 0.168 4.290 4.120 0.003 0.000 0.276 193 V C 0.354 176.416 176.094 -0.052 0.000 1.030 193 V CA -0.064 62.172 62.300 -0.108 0.000 1.033 193 V CB 0.790 32.563 31.823 -0.083 0.000 0.993 193 V HN 0.211 nan 8.190 nan 0.000 0.477 194 L N 7.130 128.429 121.223 0.127 0.000 2.272 194 L HA 0.474 4.816 4.340 0.003 0.000 0.289 194 L C -0.830 176.115 176.870 0.124 0.000 1.032 194 L CA -0.309 54.634 54.840 0.172 0.000 0.810 194 L CB 1.010 43.141 42.059 0.120 0.000 1.205 194 L HN 0.623 nan 8.230 nan 0.000 0.422 195 Y N 4.313 124.604 120.300 -0.016 0.000 2.385 195 Y HA 0.529 5.082 4.550 0.004 0.000 0.341 195 Y C 1.028 176.905 175.900 -0.037 0.000 0.965 195 Y CA -0.109 57.974 58.100 -0.028 0.000 1.180 195 Y CB 1.793 40.237 38.460 -0.027 0.000 1.139 195 Y HN 0.750 nan 8.280 nan 0.000 0.502 196 G N 3.357 111.882 108.800 -0.459 0.000 2.551 196 G HA2 0.308 4.270 3.960 0.003 0.000 0.216 196 G HA3 0.308 4.270 3.960 0.003 0.000 0.216 196 G C 0.887 175.489 174.900 -0.496 0.000 1.137 196 G CA 0.504 45.391 45.100 -0.356 0.000 0.798 196 G HN 1.341 nan 8.290 nan 0.000 0.536 197 G N -0.994 107.224 108.800 -0.970 0.000 2.528 197 G HA2 -0.318 3.644 3.960 0.003 0.000 0.262 197 G HA3 -0.318 3.644 3.960 0.003 0.000 0.262 197 G C 0.774 175.398 174.900 -0.459 0.000 1.200 197 G CA 0.253 44.961 45.100 -0.653 0.000 0.951 197 G HN 0.652 nan 8.290 nan 0.000 0.566 198 C N 1.793 120.831 119.300 -0.438 0.000 2.614 198 C HA 0.666 5.128 4.460 0.003 0.000 0.299 198 C C 2.239 176.907 174.990 -0.536 0.000 1.293 198 C CA 0.866 59.548 59.018 -0.560 0.000 1.713 198 C CB -1.246 25.934 27.740 -0.933 0.000 1.890 198 C HN 1.179 nan 8.230 nan 0.000 0.602 199 A N -0.546 122.050 122.820 -0.374 0.000 2.390 199 A HA 0.440 4.762 4.320 0.003 0.000 0.232 199 A C 0.368 177.952 177.584 -0.000 0.000 1.233 199 A CA 0.416 52.289 52.037 -0.273 0.000 0.907 199 A CB 0.321 19.089 19.000 -0.387 0.000 0.967 199 A HN 0.270 nan 8.150 nan 0.000 0.512 200 V N 1.467 121.302 119.914 -0.132 0.000 2.444 200 V HA 0.284 4.406 4.120 0.003 0.000 0.294 200 V C -0.699 175.340 176.094 -0.092 0.000 1.022 200 V CA -0.717 61.516 62.300 -0.111 0.000 0.850 200 V CB 0.967 32.738 31.823 -0.086 0.000 0.992 200 V HN 0.579 nan 8.190 nan 0.000 0.426 201 H N 2.206 121.352 119.070 0.125 0.000 2.551 201 H HA 0.371 4.929 4.556 0.003 0.000 0.358 201 H C 0.404 175.818 175.328 0.144 0.000 1.151 201 H CA -0.675 55.455 56.048 0.136 0.000 1.374 201 H CB 0.974 30.808 29.762 0.120 0.000 1.473 201 H HN 0.789 nan 8.280 nan 0.000 0.574 202 E N 2.589 122.945 120.200 0.259 0.000 2.398 202 E HA -0.020 4.332 4.350 0.003 0.000 0.263 202 E C 0.453 177.119 176.600 0.110 0.000 1.046 202 E CA -0.418 56.062 56.400 0.134 0.000 0.908 202 E CB 0.875 30.627 29.700 0.087 0.000 0.963 202 E HN 0.552 nan 8.360 nan 0.000 0.431 203 L N 2.178 123.347 121.223 -0.089 0.000 1.976 203 L HA -0.337 4.005 4.340 0.003 0.000 0.223 203 L C 2.768 179.427 176.870 -0.352 0.000 1.081 203 L CA 2.407 56.967 54.840 -0.468 0.000 0.784 203 L CB -0.951 40.920 42.059 -0.312 0.000 0.896 203 L HN 0.894 nan 8.230 nan 0.000 0.438 204 S N -0.227 115.396 115.700 -0.129 0.000 2.440 204 S HA -0.244 4.228 4.470 0.003 0.000 0.240 204 S C 1.241 175.859 174.600 0.030 0.000 1.014 204 S CA 0.563 58.731 58.200 -0.053 0.000 0.980 204 S CB -0.418 62.768 63.200 -0.024 0.000 0.775 204 S HN 0.374 nan 8.310 nan 0.000 0.499 205 R N 0.339 120.903 120.500 0.107 0.000 2.442 205 R HA 0.173 4.515 4.340 0.003 0.000 0.291 205 R C 0.319 176.729 176.300 0.184 0.000 1.069 205 R CA 0.650 56.830 56.100 0.132 0.000 1.022 205 R CB 0.397 30.760 30.300 0.105 0.000 0.976 205 R HN 0.189 nan 8.270 nan 0.000 0.443 206 T N 1.517 116.115 114.554 0.073 0.000 3.034 206 T HA 0.011 4.363 4.350 0.003 0.000 0.248 206 T C 0.267 174.961 174.700 -0.011 0.000 1.040 206 T CA 0.708 62.840 62.100 0.053 0.000 1.107 206 T CB 0.172 69.066 68.868 0.043 0.000 0.932 206 T HN 0.766 nan 8.240 nan 0.000 0.474 207 S N 0.908 116.582 115.700 -0.042 0.000 2.690 207 S HA 0.830 5.302 4.470 0.003 0.000 0.291 207 S C 0.223 174.684 174.600 -0.231 0.000 1.138 207 S CA -0.899 57.264 58.200 -0.062 0.000 1.013 207 S CB 1.556 64.760 63.200 0.006 0.000 1.053 207 S HN 0.363 nan 8.310 nan 0.000 0.539 208 A N 1.198 123.878 122.820 -0.233 0.000 2.346 208 A HA 0.642 4.964 4.320 0.003 0.000 0.255 208 A C 1.016 178.492 177.584 -0.181 0.000 1.113 208 A CA -0.008 51.833 52.037 -0.327 0.000 0.798 208 A CB -0.893 17.929 19.000 -0.295 0.000 1.073 208 A HN 1.232 nan 8.150 nan 0.000 0.502 209 G N -0.379 108.445 108.800 0.041 0.000 3.086 209 G HA2 0.280 4.242 3.960 0.003 0.000 0.159 209 G HA3 0.280 4.242 3.960 0.003 0.000 0.159 209 G C 0.328 175.310 174.900 0.136 0.000 1.654 209 G CA 0.073 45.250 45.100 0.128 0.000 1.078 209 G HN 0.879 nan 8.290 nan 0.000 0.558 210 N N 0.419 119.230 118.700 0.185 0.000 2.414 210 N HA 0.047 4.789 4.740 0.003 0.000 0.268 210 N C 0.779 176.347 175.510 0.097 0.000 1.286 210 N CA 0.428 53.564 53.050 0.144 0.000 0.896 210 N CB 1.238 39.815 38.487 0.149 0.000 1.093 210 N HN 0.488 nan 8.380 nan 0.000 0.480 211 V N 1.839 121.789 119.914 0.060 0.000 3.271 211 V HA 0.430 4.552 4.120 0.003 0.000 0.327 211 V C 1.644 177.761 176.094 0.038 0.000 1.389 211 V CA 0.409 62.736 62.300 0.044 0.000 1.156 211 V CB -0.589 31.228 31.823 -0.010 0.000 1.103 211 V HN 0.587 nan 8.190 nan 0.000 0.453 212 A N 1.049 123.890 122.820 0.036 0.000 1.927 212 A HA -0.209 4.113 4.320 0.003 0.000 0.220 212 A C 1.735 179.361 177.584 0.070 0.000 1.185 212 A CA 2.469 54.541 52.037 0.059 0.000 0.639 212 A CB -0.404 18.636 19.000 0.067 0.000 0.820 212 A HN 0.640 nan 8.150 nan 0.000 0.451 213 D N -1.377 119.054 120.400 0.051 0.000 2.469 213 D HA 0.402 5.044 4.640 0.003 0.000 0.215 213 D C 0.455 176.745 176.300 -0.017 0.000 1.154 213 D CA 0.538 54.585 54.000 0.077 0.000 0.832 213 D CB 0.194 41.131 40.800 0.228 0.000 1.008 213 D HN 0.430 nan 8.370 nan 0.000 0.506 214 A N 0.848 123.640 122.820 -0.047 0.000 2.386 214 A HA 0.155 4.477 4.320 0.003 0.000 0.248 214 A C 0.226 177.830 177.584 0.034 0.000 1.082 214 A CA -0.032 51.975 52.037 -0.050 0.000 0.789 214 A CB 0.609 19.678 19.000 0.115 0.000 1.025 214 A HN -0.081 nan 8.150 nan 0.000 0.490 215 D N 2.293 122.713 120.400 0.033 0.000 2.493 215 D HA 0.329 4.971 4.640 0.003 0.000 0.235 215 D C 0.785 177.201 176.300 0.193 0.000 1.117 215 D CA -0.207 53.842 54.000 0.081 0.000 0.930 215 D CB 0.456 41.273 40.800 0.028 0.000 1.010 215 D HN 0.450 nan 8.370 nan 0.000 0.514 216 L N 2.227 123.579 121.223 0.215 0.000 2.131 216 L HA -0.111 4.231 4.340 0.003 0.000 0.210 216 L C 2.489 179.466 176.870 0.178 0.000 1.092 216 L CA 1.226 56.213 54.840 0.245 0.000 0.759 216 L CB -0.118 42.048 42.059 0.178 0.000 0.903 216 L HN 0.362 nan 8.230 nan 0.000 0.435 217 A N -0.391 122.506 122.820 0.129 0.000 1.929 217 A HA -0.182 4.140 4.320 0.003 0.000 0.216 217 A C 2.226 179.866 177.584 0.094 0.000 1.176 217 A CA 1.560 53.652 52.037 0.091 0.000 0.628 217 A CB -0.265 18.775 19.000 0.067 0.000 0.816 217 A HN 0.339 nan 8.150 nan 0.000 0.444 218 E N -1.319 118.944 120.200 0.105 0.000 2.299 218 E HA -0.104 4.248 4.350 0.003 0.000 0.193 218 E C 1.581 178.271 176.600 0.150 0.000 0.998 218 E CA 0.513 56.964 56.400 0.085 0.000 0.851 218 E CB -0.332 29.391 29.700 0.038 0.000 0.795 218 E HN 0.651 nan 8.360 nan 0.000 0.492 219 W N 1.878 123.163 121.300 -0.026 0.000 2.342 219 W HA -0.056 4.610 4.660 0.010 0.000 0.297 219 W C -1.157 175.339 176.519 -0.039 0.000 1.213 219 W CA 1.208 58.530 57.345 -0.037 0.000 1.251 219 W CB -1.450 27.993 29.460 -0.028 0.000 1.136 219 W HN 0.183 nan 8.180 nan 0.000 0.526 220 P HA -0.011 nan 4.420 nan 0.000 0.230 220 P C 1.624 178.979 177.300 0.092 0.000 1.168 220 P CA 1.945 65.102 63.100 0.094 0.000 0.793 220 P CB -0.071 31.625 31.700 -0.006 0.000 0.851 221 T N -0.919 113.686 114.554 0.085 0.000 2.777 221 T HA -0.085 4.267 4.350 0.003 0.000 0.266 221 T C 1.975 176.709 174.700 0.057 0.000 1.040 221 T CA 1.606 63.740 62.100 0.056 0.000 1.141 221 T CB -0.837 68.052 68.868 0.035 0.000 0.868 221 T HN 0.084 nan 8.240 nan 0.000 0.444 222 S N 0.697 116.434 115.700 0.061 0.000 2.382 222 S HA -0.057 4.415 4.470 0.003 0.000 0.228 222 S C 2.233 176.877 174.600 0.072 0.000 1.027 222 S CA 0.527 58.732 58.200 0.008 0.000 0.991 222 S CB -0.434 62.725 63.200 -0.068 0.000 0.823 222 S HN 0.227 nan 8.310 nan 0.000 0.469 223 V N 1.367 121.369 119.914 0.148 0.000 2.427 223 V HA -0.152 3.970 4.120 0.003 0.000 0.248 223 V C 2.351 178.508 176.094 0.105 0.000 1.051 223 V CA 1.634 64.020 62.300 0.144 0.000 1.048 223 V CB -0.411 31.507 31.823 0.158 0.000 0.666 223 V HN 0.468 nan 8.190 nan 0.000 0.456 224 E N -0.442 119.810 120.200 0.087 0.000 2.072 224 E HA -0.217 4.135 4.350 0.003 0.000 0.191 224 E C 2.456 179.110 176.600 0.089 0.000 0.985 224 E CA 0.914 57.355 56.400 0.069 0.000 0.801 224 E CB -0.096 29.634 29.700 0.050 0.000 0.750 224 E HN 0.395 nan 8.360 nan 0.000 0.452 225 R N 0.070 120.638 120.500 0.113 0.000 2.159 225 R HA -0.144 4.198 4.340 0.003 0.000 0.237 225 R C 2.065 178.521 176.300 0.260 0.000 1.131 225 R CA 0.962 57.170 56.100 0.181 0.000 0.982 225 R CB -0.080 30.326 30.300 0.176 0.000 0.868 225 R HN 0.237 nan 8.270 nan 0.000 0.453 226 I N -0.002 120.713 120.570 0.242 0.000 2.277 226 I HA -0.233 3.939 4.170 0.003 0.000 0.243 226 I C 2.412 178.613 176.117 0.141 0.000 1.094 226 I CA 0.871 62.318 61.300 0.245 0.000 1.393 226 I CB -0.265 37.861 38.000 0.210 0.000 1.078 226 I HN 0.127 nan 8.210 nan 0.000 0.417 227 Q N 1.117 120.973 119.800 0.094 0.000 2.077 227 Q HA -0.261 4.081 4.340 0.003 0.000 0.206 227 Q C 2.218 178.224 176.000 0.011 0.000 0.989 227 Q CA 1.601 57.435 55.803 0.052 0.000 0.853 227 Q CB -0.297 28.465 28.738 0.039 0.000 0.907 227 Q HN 0.503 nan 8.270 nan 0.000 0.418 228 K N -0.555 119.848 120.400 0.004 0.000 2.148 228 K HA -0.152 4.170 4.320 0.003 0.000 0.204 228 K C 1.836 178.350 176.600 -0.144 0.000 1.050 228 K CA 0.989 57.248 56.287 -0.047 0.000 0.942 228 K CB -0.112 32.380 32.500 -0.015 0.000 0.724 228 K HN 0.295 nan 8.250 nan 0.000 0.446 229 H N -1.524 117.356 119.070 -0.317 0.000 2.525 229 H HA 0.011 4.570 4.556 0.006 0.000 0.275 229 H C -0.285 174.469 175.328 -0.956 0.000 0.984 229 H CA 0.756 56.388 56.048 -0.693 0.000 1.264 229 H CB 0.454 29.552 29.762 -1.108 0.000 1.432 229 H HN 0.014 nan 8.280 nan 0.000 0.549 230 Y N -0.340 119.804 120.300 -0.261 0.000 2.562 230 Y HA 0.274 4.825 4.550 0.001 0.000 0.363 230 Y C -2.045 173.729 175.900 -0.209 0.000 0.991 230 Y CA -2.388 55.490 58.100 -0.369 0.000 1.121 230 Y CB 1.131 39.277 38.460 -0.523 0.000 1.159 230 Y HN 0.225 nan 8.280 nan 0.000 0.651 231 P HA -0.031 nan 4.420 nan 0.000 0.235 231 P C 0.432 177.737 177.300 0.009 0.000 1.177 231 P CA 0.791 63.871 63.100 -0.032 0.000 0.785 231 P CB 0.407 32.071 31.700 -0.060 0.000 0.885 232 E N -0.149 120.063 120.200 0.019 0.000 2.416 232 E HA 0.270 4.622 4.350 0.003 0.000 0.189 232 E C 0.480 177.186 176.600 0.177 0.000 1.091 232 E CA -0.310 56.142 56.400 0.086 0.000 0.889 232 E CB -1.048 28.709 29.700 0.095 0.000 1.015 232 E HN 0.100 nan 8.360 nan 0.000 0.479 233 A N 1.020 123.945 122.820 0.174 0.000 2.328 233 A HA 0.270 4.592 4.320 0.003 0.000 0.284 233 A C 0.551 178.222 177.584 0.144 0.000 1.160 233 A CA -0.507 51.682 52.037 0.253 0.000 0.818 233 A CB 0.452 19.604 19.000 0.253 0.000 1.087 233 A HN 0.214 nan 8.150 nan 0.000 0.504 234 E N 1.167 121.442 120.200 0.125 0.000 2.340 234 E HA 0.156 4.508 4.350 0.003 0.000 0.198 234 E C -0.573 176.059 176.600 0.053 0.000 0.961 234 E CA 0.470 56.911 56.400 0.069 0.000 0.905 234 E CB 0.652 30.380 29.700 0.047 0.000 0.884 234 E HN 0.454 nan 8.360 nan 0.000 0.491 235 V N 1.855 121.805 119.914 0.060 0.000 2.638 235 V HA 0.282 4.404 4.120 0.003 0.000 0.306 235 V C -0.515 175.610 176.094 0.052 0.000 1.052 235 V CA -0.862 61.463 62.300 0.041 0.000 0.885 235 V CB 2.191 34.033 31.823 0.032 0.000 0.999 235 V HN -0.154 nan 8.190 nan 0.000 0.424 236 V N 5.877 125.808 119.914 0.028 0.000 2.417 236 V HA 0.541 4.663 4.120 0.003 0.000 0.291 236 V C -0.232 175.855 176.094 -0.011 0.000 1.024 236 V CA -0.404 61.908 62.300 0.019 0.000 0.861 236 V CB 1.825 33.656 31.823 0.013 0.000 0.985 236 V HN 0.672 nan 8.190 nan 0.000 0.436 237 I N 7.520 128.088 120.570 -0.003 0.000 2.404 237 I HA 0.481 4.653 4.170 0.003 0.000 0.293 237 I C -2.489 173.550 176.117 -0.131 0.000 0.992 237 I CA -1.938 59.351 61.300 -0.019 0.000 1.149 237 I CB 2.672 40.758 38.000 0.143 0.000 1.315 237 I HN 0.418 nan 8.210 nan 0.000 0.446 238 P HA 0.213 nan 4.420 nan 0.000 0.290 238 P C 0.681 177.867 177.300 -0.189 0.000 1.283 238 P CA -0.392 62.622 63.100 -0.143 0.000 0.869 238 P CB 1.798 33.486 31.700 -0.020 0.000 1.100 239 G N 1.152 109.791 108.800 -0.268 0.000 2.547 239 G HA2 -0.167 3.795 3.960 0.003 0.000 0.221 239 G HA3 -0.167 3.795 3.960 0.003 0.000 0.221 239 G C 0.402 174.987 174.900 -0.525 0.000 1.140 239 G CA 0.963 45.820 45.100 -0.405 0.000 0.760 239 G HN 0.653 nan 8.290 nan 0.000 0.583 240 H N -0.783 118.335 119.070 0.080 0.000 2.667 240 H HA 0.525 5.082 4.556 0.001 0.000 0.353 240 H C 0.602 176.013 175.328 0.138 0.000 1.072 240 H CA -0.077 56.067 56.048 0.160 0.000 1.214 240 H CB 1.543 31.446 29.762 0.235 0.000 1.600 240 H HN 0.587 nan 8.280 nan 0.000 0.527 241 G N 1.240 110.186 108.800 0.244 0.000 2.396 241 G HA2 -0.151 3.811 3.960 0.003 0.000 0.254 241 G HA3 -0.151 3.811 3.960 0.003 0.000 0.254 241 G C -1.504 173.416 174.900 0.034 0.000 1.248 241 G CA -1.056 44.143 45.100 0.165 0.000 1.033 241 G HN 0.392 nan 8.290 nan 0.000 0.502 242 L N 2.710 123.885 121.223 -0.079 0.000 2.397 242 L HA 0.524 4.866 4.340 0.003 0.000 0.271 242 L C -1.384 175.269 176.870 -0.361 0.000 1.148 242 L CA -0.927 53.708 54.840 -0.343 0.000 0.825 242 L CB 0.805 42.744 42.059 -0.199 0.000 1.117 242 L HN 0.484 nan 8.230 nan 0.000 0.456 243 P HA 0.597 nan 4.420 nan 0.000 0.279 243 P C -0.355 176.828 177.300 -0.195 0.000 1.282 243 P CA -0.397 62.511 63.100 -0.320 0.000 0.788 243 P CB 1.016 32.503 31.700 -0.355 0.000 1.139 244 G N -2.174 106.562 108.800 -0.105 0.000 2.393 244 G HA2 0.530 4.492 3.960 0.003 0.000 0.264 244 G HA3 0.530 4.492 3.960 0.003 0.000 0.264 244 G C -0.978 173.908 174.900 -0.023 0.000 1.221 244 G CA 0.000 45.063 45.100 -0.061 0.000 0.912 244 G HN 0.690 nan 8.290 nan 0.000 0.483 245 G N -1.402 107.392 108.800 -0.010 0.000 2.938 245 G HA2 0.526 4.488 3.960 0.003 0.000 0.258 245 G HA3 0.526 4.488 3.960 0.003 0.000 0.258 245 G C 1.014 175.926 174.900 0.020 0.000 1.356 245 G CA -0.560 44.547 45.100 0.011 0.000 1.052 245 G HN 0.680 nan 8.290 nan 0.000 0.550 246 L N 0.704 121.945 121.223 0.031 0.000 2.263 246 L HA -0.128 4.214 4.340 0.003 0.000 0.216 246 L C 2.568 179.459 176.870 0.035 0.000 1.111 246 L CA 1.471 56.332 54.840 0.036 0.000 0.773 246 L CB -0.427 41.655 42.059 0.038 0.000 0.906 246 L HN 0.671 nan 8.230 nan 0.000 0.439 247 D N 0.498 120.916 120.400 0.029 0.000 2.239 247 D HA -0.258 4.384 4.640 0.003 0.000 0.202 247 D C 2.043 178.386 176.300 0.070 0.000 0.993 247 D CA 1.261 55.284 54.000 0.038 0.000 0.874 247 D CB -0.468 40.344 40.800 0.020 0.000 0.922 247 D HN 0.424 nan 8.370 nan 0.000 0.464 248 L N -0.057 121.202 121.223 0.060 0.000 2.191 248 L HA -0.100 4.242 4.340 0.003 0.000 0.212 248 L C 2.713 179.639 176.870 0.094 0.000 1.103 248 L CA 0.611 55.509 54.840 0.096 0.000 0.769 248 L CB -0.399 41.691 42.059 0.052 0.000 0.908 248 L HN 0.053 nan 8.230 nan 0.000 0.438 249 L N -0.874 120.385 121.223 0.060 0.000 2.044 249 L HA -0.177 4.165 4.340 0.003 0.000 0.205 249 L C 2.672 179.563 176.870 0.035 0.000 1.075 249 L CA 0.812 55.679 54.840 0.045 0.000 0.747 249 L CB -0.507 41.580 42.059 0.046 0.000 0.903 249 L HN 0.227 nan 8.230 nan 0.000 0.435 250 Q N 0.131 119.959 119.800 0.047 0.000 2.020 250 Q HA -0.266 4.076 4.340 0.003 0.000 0.202 250 Q C 2.190 178.212 176.000 0.037 0.000 0.982 250 Q CA 2.015 57.839 55.803 0.036 0.000 0.838 250 Q CB -0.438 28.326 28.738 0.043 0.000 0.899 250 Q HN 0.458 nan 8.270 nan 0.000 0.423 251 H N -0.703 118.365 119.070 -0.004 0.000 2.357 251 H HA -0.131 4.428 4.556 0.005 0.000 0.296 251 H C 1.687 177.012 175.328 -0.005 0.000 1.108 251 H CA 2.515 58.563 56.048 0.000 0.000 1.273 251 H CB -0.402 29.367 29.762 0.012 0.000 1.367 251 H HN 0.334 nan 8.280 nan 0.000 0.498 252 T N 0.234 114.729 114.554 -0.098 0.000 2.746 252 T HA -0.124 4.228 4.350 0.003 0.000 0.267 252 T C 2.231 176.768 174.700 -0.272 0.000 1.039 252 T CA 1.428 63.415 62.100 -0.188 0.000 1.142 252 T CB -0.776 68.018 68.868 -0.123 0.000 0.866 252 T HN 0.576 nan 8.240 nan 0.000 0.444 253 A N 2.262 124.978 122.820 -0.173 0.000 1.873 253 A HA -0.232 4.090 4.320 0.003 0.000 0.218 253 A C 2.107 179.579 177.584 -0.185 0.000 1.193 253 A CA 2.254 54.191 52.037 -0.167 0.000 0.629 253 A CB -1.089 17.868 19.000 -0.072 0.000 0.826 253 A HN 0.663 nan 8.150 nan 0.000 0.447 254 N N -0.295 118.311 118.700 -0.158 0.000 2.104 254 N HA -0.131 4.611 4.740 0.003 0.000 0.190 254 N C 1.516 176.921 175.510 -0.176 0.000 1.024 254 N CA 1.435 54.405 53.050 -0.133 0.000 0.853 254 N CB -0.320 38.108 38.487 -0.099 0.000 1.008 254 N HN 0.269 nan 8.380 nan 0.000 0.424 255 V N 0.744 120.491 119.914 -0.279 0.000 2.343 255 V HA -0.190 3.932 4.120 0.003 0.000 0.247 255 V C 2.183 178.145 176.094 -0.221 0.000 1.051 255 V CA 1.330 63.474 62.300 -0.260 0.000 1.036 255 V CB -0.427 31.200 31.823 -0.327 0.000 0.654 255 V HN 0.174 nan 8.190 nan 0.000 0.451 256 V N -0.677 119.047 119.914 -0.318 0.000 2.283 256 V HA -0.217 3.905 4.120 0.003 0.000 0.243 256 V C 2.422 178.422 176.094 -0.157 0.000 1.039 256 V CA 1.859 63.943 62.300 -0.360 0.000 1.016 256 V CB -0.766 30.666 31.823 -0.652 0.000 0.650 256 V HN 0.391 nan 8.190 nan 0.000 0.449 257 K N 1.000 121.322 120.400 -0.130 0.000 2.071 257 K HA -0.259 4.063 4.320 0.003 0.000 0.217 257 K C 2.222 178.802 176.600 -0.033 0.000 1.054 257 K CA 2.102 58.352 56.287 -0.061 0.000 0.937 257 K CB -1.111 31.355 32.500 -0.056 0.000 0.719 257 K HN 0.482 nan 8.250 nan 0.000 0.454 258 A N 0.305 123.100 122.820 -0.042 0.000 1.908 258 A HA -0.255 4.067 4.320 0.003 0.000 0.218 258 A C 2.181 179.770 177.584 0.008 0.000 1.181 258 A CA 1.992 54.017 52.037 -0.021 0.000 0.627 258 A CB -0.847 18.134 19.000 -0.032 0.000 0.818 258 A HN 0.540 nan 8.150 nan 0.000 0.445 259 H N -0.111 118.915 119.070 -0.073 0.000 2.456 259 H HA 0.006 4.563 4.556 0.003 0.000 0.296 259 H C 1.439 176.749 175.328 -0.030 0.000 1.079 259 H CA 1.641 57.660 56.048 -0.050 0.000 1.322 259 H CB 0.004 29.731 29.762 -0.059 0.000 1.388 259 H HN 0.445 nan 8.280 nan 0.000 0.538 260 K N 0.682 121.118 120.400 0.060 0.000 2.555 260 K HA 0.000 4.322 4.320 0.003 0.000 0.193 260 K C 0.261 176.852 176.600 -0.015 0.000 1.032 260 K CA 0.279 56.591 56.287 0.042 0.000 1.004 260 K CB 0.192 32.721 32.500 0.048 0.000 0.804 260 K HN 0.577 nan 8.250 nan 0.000 0.496 261 N N 0.000 118.672 118.700 -0.047 0.000 1.763 261 N HA 0.000 4.742 4.740 0.003 0.000 0.220 261 N CA 0.000 53.023 53.050 -0.046 0.000 0.885 261 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 261 N HN 0.000 nan 8.380 nan 0.000 0.667