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 2at0_1_X DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQVESLG KYTANFKKVD KNGNVKVAVT DATA SEQUENCE AGNYYTFTVM YADDSSALIH TcLHKGNKDL GDVYAVLNRN KDAAAGDKVK DATA SEQUENCE SAVSAATLEF SKFISTKENN cAYDNDSLKS LLTK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.563 177.584 -0.035 0.000 1.274 1 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 c N 1.496 120.083 118.600 -0.022 0.000 2.370 2 c HA 0.803 5.373 4.570 0.001 0.000 0.354 2 c C 1.732 175.850 174.090 0.047 0.000 1.218 2 c CA 0.470 56.806 56.329 0.012 0.000 2.154 2 c CB 1.050 43.577 42.510 0.028 0.000 2.391 2 c HN 1.156 nan 8.230 nan 0.000 0.540 3 T N -2.190 112.398 114.554 0.057 0.000 3.041 3 T HA 0.198 4.549 4.350 0.001 0.000 0.276 3 T C 0.036 174.760 174.700 0.041 0.000 0.948 3 T CA -0.049 62.079 62.100 0.048 0.000 0.885 3 T CB 0.096 68.990 68.868 0.043 0.000 1.175 3 T HN 0.522 nan 8.240 nan 0.000 0.529 4 K N 2.822 123.243 120.400 0.035 0.000 2.244 4 K HA 0.464 4.784 4.320 0.001 0.000 0.260 4 K C -1.090 175.425 176.600 -0.143 0.000 0.951 4 K CA -0.622 55.642 56.287 -0.040 0.000 0.826 4 K CB 1.638 34.117 32.500 -0.035 0.000 1.108 4 K HN 0.091 nan 8.250 nan 0.000 0.433 5 N N 1.918 120.555 118.700 -0.105 0.000 2.602 5 N HA 0.148 4.888 4.740 0.001 0.000 0.238 5 N C -0.941 174.472 175.510 -0.162 0.000 1.084 5 N CA -0.243 52.735 53.050 -0.120 0.000 0.952 5 N CB 0.410 38.864 38.487 -0.055 0.000 1.244 5 N HN 0.597 nan 8.380 nan 0.000 0.512 6 A N 3.949 126.585 122.820 -0.306 0.000 2.477 6 A HA 0.304 4.625 4.320 0.001 0.000 0.246 6 A C 0.232 177.740 177.584 -0.126 0.000 1.078 6 A CA -0.244 51.652 52.037 -0.235 0.000 0.770 6 A CB 0.101 18.883 19.000 -0.363 0.000 1.011 6 A HN 0.601 nan 8.150 nan 0.000 0.494 7 I N 2.062 122.589 120.570 -0.071 0.000 2.342 7 I HA 0.346 4.517 4.170 0.001 0.000 0.291 7 I C 1.029 177.105 176.117 -0.068 0.000 1.010 7 I CA -0.240 61.025 61.300 -0.058 0.000 1.308 7 I CB 0.501 38.483 38.000 -0.030 0.000 1.400 7 I HN 0.736 nan 8.210 nan 0.000 0.488 8 A N 6.283 129.047 122.820 -0.093 0.000 2.425 8 A HA 0.118 4.438 4.320 0.001 0.000 0.242 8 A C 0.513 178.060 177.584 -0.062 0.000 1.077 8 A CA -0.287 51.669 52.037 -0.135 0.000 0.781 8 A CB 0.146 19.041 19.000 -0.175 0.000 1.020 8 A HN 0.791 nan 8.150 nan 0.000 0.494 9 Q N 0.858 120.621 119.800 -0.062 0.000 2.283 9 Q HA 0.049 4.389 4.340 0.001 0.000 0.301 9 Q C -0.353 175.705 176.000 0.096 0.000 1.063 9 Q CA 0.418 56.252 55.803 0.051 0.000 0.952 9 Q CB 0.207 29.009 28.738 0.106 0.000 1.166 9 Q HN 0.717 nan 8.270 nan 0.000 0.381 10 T N 3.452 118.059 114.554 0.089 0.000 2.867 10 T HA 0.236 4.587 4.350 0.001 0.000 0.297 10 T C 0.875 175.645 174.700 0.118 0.000 0.989 10 T CA 0.725 62.878 62.100 0.088 0.000 1.159 10 T CB 0.380 69.287 68.868 0.065 0.000 0.928 10 T HN 0.938 nan 8.240 nan 0.000 0.538 11 G N 3.003 111.875 108.800 0.121 0.000 2.160 11 G HA2 -0.264 3.697 3.960 0.001 0.000 0.251 11 G HA3 -0.264 3.697 3.960 0.001 0.000 0.251 11 G C 0.079 175.074 174.900 0.158 0.000 1.008 11 G CA -0.248 44.922 45.100 0.117 0.000 0.724 11 G HN 0.789 nan 8.290 nan 0.000 0.514 12 F N 1.348 121.327 119.950 0.048 0.000 2.623 12 F HA 0.299 4.827 4.527 0.001 0.000 0.386 12 F C 0.520 176.376 175.800 0.094 0.000 1.068 12 F CA -0.534 57.500 58.000 0.056 0.000 1.265 12 F CB 0.556 39.590 39.000 0.056 0.000 1.026 12 F HN 0.138 nan 8.300 nan 0.000 0.568 13 N N 6.350 124.716 118.700 -0.557 0.000 2.678 13 N HA 0.059 4.799 4.740 0.001 0.000 0.231 13 N C 0.848 175.904 175.510 -0.756 0.000 1.038 13 N CA -0.124 52.654 53.050 -0.454 0.000 0.932 13 N CB 0.682 39.062 38.487 -0.178 0.000 1.176 13 N HN 0.881 nan 8.380 nan 0.000 0.511 14 K N 2.375 122.407 120.400 -0.612 0.000 2.057 14 K HA -0.106 4.215 4.320 0.001 0.000 0.207 14 K C 0.254 176.935 176.600 0.135 0.000 1.049 14 K CA 1.337 57.496 56.287 -0.213 0.000 0.931 14 K CB 0.318 32.913 32.500 0.158 0.000 0.714 14 K HN 0.366 nan 8.250 nan 0.000 0.440 15 D N 0.634 121.064 120.400 0.050 0.000 2.178 15 D HA -0.109 4.532 4.640 0.001 0.000 0.202 15 D C 1.666 178.021 176.300 0.091 0.000 0.974 15 D CA 1.052 55.110 54.000 0.096 0.000 0.841 15 D CB 0.089 40.916 40.800 0.045 0.000 0.953 15 D HN 0.231 nan 8.370 nan 0.000 0.478 16 K N -0.475 119.948 120.400 0.039 0.000 2.057 16 K HA -0.144 4.176 4.320 0.001 0.000 0.206 16 K C 2.136 178.800 176.600 0.107 0.000 1.050 16 K CA 0.663 56.978 56.287 0.046 0.000 0.935 16 K CB -0.202 32.315 32.500 0.028 0.000 0.715 16 K HN 0.183 nan 8.250 nan 0.000 0.439 17 Y N 0.377 120.706 120.300 0.047 0.000 2.163 17 Y HA -0.133 4.418 4.550 0.002 0.000 0.288 17 Y C 0.691 176.620 175.900 0.048 0.000 1.136 17 Y CA 1.326 59.511 58.100 0.141 0.000 1.147 17 Y CB 0.098 38.622 38.460 0.107 0.000 0.987 17 Y HN -0.135 nan 8.280 nan 0.000 0.509 18 F N 2.010 122.135 119.950 0.291 0.000 2.752 18 F HA 0.158 4.686 4.527 0.000 0.000 0.332 18 F C 0.810 176.637 175.800 0.046 0.000 1.188 18 F CA -0.437 57.660 58.000 0.162 0.000 1.296 18 F CB -0.557 38.547 39.000 0.172 0.000 1.526 18 F HN 0.231 nan 8.300 nan 0.000 0.576 19 N N -0.122 118.626 118.700 0.080 0.000 2.236 19 N HA 0.164 4.904 4.740 0.001 0.000 0.196 19 N C 1.476 176.973 175.510 -0.021 0.000 1.114 19 N CA 0.633 53.693 53.050 0.016 0.000 0.859 19 N CB 0.470 38.931 38.487 -0.043 0.000 0.982 19 N HN 0.450 nan 8.380 nan 0.000 0.493 20 G N -0.346 108.446 108.800 -0.014 0.000 2.175 20 G HA2 -0.273 3.688 3.960 0.001 0.000 0.244 20 G HA3 -0.273 3.688 3.960 0.001 0.000 0.244 20 G C -0.326 174.514 174.900 -0.100 0.000 0.982 20 G CA 0.285 45.366 45.100 -0.033 0.000 0.641 20 G HN 0.607 nan 8.290 nan 0.000 0.527 21 D N -0.397 119.889 120.400 -0.190 0.000 2.466 21 D HA 0.603 5.243 4.640 0.001 0.000 0.262 21 D C 0.639 176.720 176.300 -0.365 0.000 1.177 21 D CA -0.327 53.504 54.000 -0.281 0.000 1.035 21 D CB 1.497 42.082 40.800 -0.357 0.000 1.105 21 D HN 0.195 nan 8.370 nan 0.000 0.551 22 V N 1.189 120.844 119.914 -0.431 0.000 2.539 22 V HA 0.359 4.479 4.120 0.001 0.000 0.292 22 V C -0.616 175.063 176.094 -0.692 0.000 1.045 22 V CA -0.474 61.533 62.300 -0.488 0.000 0.945 22 V CB 1.209 32.731 31.823 -0.502 0.000 0.993 22 V HN 0.466 nan 8.190 nan 0.000 0.464 23 W N 3.070 124.073 121.300 -0.494 0.000 2.587 23 W HA 0.631 5.292 4.660 0.002 0.000 0.324 23 W C -0.934 175.273 176.519 -0.521 0.000 1.040 23 W CA -0.526 56.580 57.345 -0.399 0.000 1.222 23 W CB 1.385 30.720 29.460 -0.208 0.000 1.381 23 W HN 0.446 nan 8.180 nan 0.000 0.483 24 Y N 1.797 122.177 120.300 0.133 0.000 2.342 24 Y HA 0.449 4.999 4.550 0.001 0.000 0.334 24 Y C 0.348 176.302 175.900 0.090 0.000 1.067 24 Y CA -1.253 56.823 58.100 -0.040 0.000 1.128 24 Y CB 0.786 39.146 38.460 -0.167 0.000 1.200 24 Y HN -0.029 nan 8.280 nan 0.000 0.464 25 V N 3.067 123.110 119.914 0.215 0.000 2.470 25 V HA 0.032 4.152 4.120 0.001 0.000 0.276 25 V C 0.878 177.132 176.094 0.268 0.000 1.040 25 V CA 0.578 63.019 62.300 0.234 0.000 1.008 25 V CB 0.622 32.564 31.823 0.197 0.000 0.990 25 V HN 1.086 nan 8.190 nan 0.000 0.477 26 T N 0.343 115.061 114.554 0.273 0.000 3.040 26 T HA 0.212 4.562 4.350 0.001 0.000 0.252 26 T C 0.167 175.037 174.700 0.284 0.000 1.064 26 T CA 0.118 62.371 62.100 0.256 0.000 1.110 26 T CB 0.163 69.166 68.868 0.224 0.000 0.921 26 T HN 0.645 nan 8.240 nan 0.000 0.480 27 D N -0.101 120.505 120.400 0.343 0.000 2.736 27 D HA 0.558 5.198 4.640 0.001 0.000 0.223 27 D C -1.550 175.053 176.300 0.505 0.000 1.231 27 D CA -0.860 53.356 54.000 0.359 0.000 0.818 27 D CB 1.659 42.681 40.800 0.371 0.000 1.587 27 D HN 0.460 nan 8.370 nan 0.000 0.463 28 Y N -0.065 120.414 120.300 0.298 0.000 2.615 28 Y HA 0.838 5.389 4.550 0.000 0.000 0.341 28 Y C -2.212 173.529 175.900 -0.264 0.000 1.089 28 Y CA -1.488 56.690 58.100 0.130 0.000 1.049 28 Y CB 1.229 39.715 38.460 0.042 0.000 1.296 28 Y HN 0.408 nan 8.280 nan 0.000 0.470 29 L N 2.791 123.778 121.223 -0.394 0.000 2.476 29 L HA 0.497 4.837 4.340 0.001 0.000 0.269 29 L C -1.914 174.903 176.870 -0.089 0.000 0.965 29 L CA -0.296 54.202 54.840 -0.571 0.000 0.845 29 L CB 1.821 43.126 42.059 -1.258 0.000 1.259 29 L HN 0.849 nan 8.230 nan 0.000 0.403 30 D N 4.516 124.915 120.400 -0.002 0.000 2.349 30 D HA 0.280 4.920 4.640 0.001 0.000 0.232 30 D C 0.963 177.251 176.300 -0.020 0.000 1.071 30 D CA -0.268 53.734 54.000 0.004 0.000 0.832 30 D CB 1.398 42.216 40.800 0.029 0.000 1.086 30 D HN 0.665 nan 8.370 nan 0.000 0.504 31 L N 2.395 123.618 121.223 -0.000 0.000 2.265 31 L HA -0.055 4.285 4.340 0.001 0.000 0.215 31 L C 0.647 177.513 176.870 -0.007 0.000 1.117 31 L CA 0.967 55.817 54.840 0.016 0.000 0.782 31 L CB -0.071 42.026 42.059 0.064 0.000 0.914 31 L HN 0.375 nan 8.230 nan 0.000 0.441 32 E N 0.660 120.845 120.200 -0.024 0.000 2.261 32 E HA 0.111 4.462 4.350 0.001 0.000 0.239 32 E C -1.619 174.962 176.600 -0.030 0.000 0.991 32 E CA -1.667 54.716 56.400 -0.029 0.000 0.847 32 E CB 0.825 30.502 29.700 -0.039 0.000 1.223 32 E HN 0.109 nan 8.360 nan 0.000 0.446 33 P HA -0.175 nan 4.420 nan 0.000 0.218 33 P C 0.419 177.715 177.300 -0.008 0.000 1.148 33 P CA 1.062 64.155 63.100 -0.011 0.000 0.822 33 P CB 0.387 32.074 31.700 -0.021 0.000 0.784 34 D N -0.263 120.126 120.400 -0.019 0.000 2.371 34 D HA -0.078 4.562 4.640 0.001 0.000 0.221 34 D C 1.181 177.458 176.300 -0.038 0.000 0.986 34 D CA 0.698 54.684 54.000 -0.022 0.000 0.899 34 D CB -0.659 40.129 40.800 -0.021 0.000 0.902 34 D HN 0.179 nan 8.370 nan 0.000 0.530 35 D N -0.446 119.923 120.400 -0.052 0.000 2.264 35 D HA -0.060 4.581 4.640 0.001 0.000 0.208 35 D C 0.775 177.011 176.300 -0.106 0.000 0.966 35 D CA 0.629 54.583 54.000 -0.077 0.000 0.864 35 D CB 0.499 41.244 40.800 -0.092 0.000 0.933 35 D HN 0.153 nan 8.370 nan 0.000 0.499 36 V N -3.715 116.134 119.914 -0.109 0.000 3.078 36 V HA 0.625 4.746 4.120 0.001 0.000 0.311 36 V C -2.789 173.243 176.094 -0.103 0.000 1.138 36 V CA -2.396 59.794 62.300 -0.183 0.000 1.007 36 V CB 1.797 33.420 31.823 -0.333 0.000 1.045 36 V HN -0.314 nan 8.190 nan 0.000 0.432 37 P HA 0.340 nan 4.420 nan 0.000 0.271 37 P C 0.078 177.439 177.300 0.101 0.000 1.233 37 P CA -0.223 62.893 63.100 0.027 0.000 0.789 37 P CB 0.500 32.273 31.700 0.122 0.000 0.951 38 K N 0.287 120.759 120.400 0.120 0.000 2.365 38 K HA 0.039 4.360 4.320 0.001 0.000 0.197 38 K C 0.385 177.101 176.600 0.193 0.000 1.042 38 K CA 0.788 57.168 56.287 0.154 0.000 0.987 38 K CB 0.118 32.665 32.500 0.078 0.000 0.779 38 K HN 0.340 nan 8.250 nan 0.000 0.484 39 R N 0.246 120.851 120.500 0.175 0.000 2.451 39 R HA 0.364 4.705 4.340 0.001 0.000 0.307 39 R C -1.478 174.951 176.300 0.215 0.000 0.965 39 R CA -0.570 55.630 56.100 0.167 0.000 0.865 39 R CB 1.238 31.586 30.300 0.080 0.000 1.174 39 R HN -0.047 nan 8.270 nan 0.000 0.455 40 Y N 0.498 120.825 120.300 0.046 0.000 2.689 40 Y HA 0.463 5.014 4.550 0.001 0.000 0.333 40 Y C -1.229 174.687 175.900 0.027 0.000 1.208 40 Y CA -0.543 57.533 58.100 -0.039 0.000 1.055 40 Y CB 1.974 40.333 38.460 -0.169 0.000 1.304 40 Y HN 0.614 nan 8.280 nan 0.000 0.455 41 c N 2.204 120.732 118.600 -0.120 0.000 2.888 41 c HA 1.001 5.572 4.570 0.001 0.000 0.308 41 c C -0.947 173.176 174.090 0.054 0.000 1.213 41 c CA -0.528 55.855 56.329 0.089 0.000 1.461 41 c CB 1.040 43.615 42.510 0.107 0.000 1.934 41 c HN 0.899 nan 8.230 nan 0.000 0.474 42 A N 1.261 124.220 122.820 0.231 0.000 2.594 42 A HA 1.010 5.331 4.320 0.001 0.000 0.296 42 A C -1.201 176.485 177.584 0.169 0.000 1.061 42 A CA 0.233 52.304 52.037 0.056 0.000 0.689 42 A CB 1.170 20.058 19.000 -0.186 0.000 1.280 42 A HN 2.187 nan 8.150 nan 0.000 0.406 43 A N 0.118 123.014 122.820 0.127 0.000 2.602 43 A HA 0.947 5.267 4.320 0.001 0.000 0.290 43 A C -1.485 176.114 177.584 0.025 0.000 1.114 43 A CA -0.047 51.997 52.037 0.012 0.000 0.683 43 A CB 1.120 20.026 19.000 -0.157 0.000 1.281 43 A HN 2.416 nan 8.150 nan 0.000 0.416 44 L N -2.562 118.652 121.223 -0.016 0.000 2.469 44 L HA 1.032 5.372 4.340 0.001 0.000 0.256 44 L C -0.328 176.541 176.870 -0.001 0.000 1.006 44 L CA -0.568 54.295 54.840 0.037 0.000 0.832 44 L CB 1.490 43.588 42.059 0.066 0.000 1.421 44 L HN 1.505 nan 8.230 nan 0.000 0.410 45 A N 0.901 123.736 122.820 0.024 0.000 2.337 45 A HA 1.026 5.347 4.320 0.001 0.000 0.331 45 A C -0.452 177.165 177.584 0.056 0.000 1.137 45 A CA -0.104 51.930 52.037 -0.004 0.000 0.807 45 A CB 1.443 20.433 19.000 -0.016 0.000 1.250 45 A HN 1.745 nan 8.150 nan 0.000 0.468 46 A N 0.606 123.454 122.820 0.047 0.000 2.402 46 A HA 0.849 5.169 4.320 0.001 0.000 0.291 46 A C -0.152 177.558 177.584 0.210 0.000 1.051 46 A CA 0.176 52.303 52.037 0.150 0.000 0.716 46 A CB 1.152 20.142 19.000 -0.015 0.000 1.223 46 A HN 2.378 nan 8.150 nan 0.000 0.425 47 G N -0.032 108.959 108.800 0.319 0.000 2.506 47 G HA2 0.574 4.535 3.960 0.001 0.000 0.292 47 G HA3 0.574 4.535 3.960 0.001 0.000 0.292 47 G C -1.017 173.968 174.900 0.142 0.000 1.425 47 G CA -0.360 44.874 45.100 0.224 0.000 0.788 47 G HN 0.694 nan 8.290 nan 0.000 0.490 48 T N 0.622 115.224 114.554 0.079 0.000 2.799 48 T HA 0.660 5.010 4.350 0.001 0.000 0.286 48 T C 0.105 174.816 174.700 0.018 0.000 0.973 48 T CA 0.317 62.426 62.100 0.016 0.000 1.035 48 T CB 1.352 70.220 68.868 0.000 0.000 0.932 48 T HN 1.234 nan 8.240 nan 0.000 0.469 49 A N 2.376 125.202 122.820 0.008 0.000 2.332 49 A HA 0.626 4.947 4.320 0.001 0.000 0.300 49 A C 0.627 178.213 177.584 0.003 0.000 1.153 49 A CA -0.778 51.265 52.037 0.009 0.000 0.764 49 A CB 0.516 19.525 19.000 0.015 0.000 1.174 49 A HN 0.843 nan 8.150 nan 0.000 0.467 50 S N 1.384 117.085 115.700 0.002 0.000 3.477 50 S HA -0.132 4.339 4.470 0.001 0.000 0.371 50 S C 1.484 176.082 174.600 -0.003 0.000 0.965 50 S CA 1.859 60.059 58.200 -0.000 0.000 1.239 50 S CB -1.471 61.730 63.200 0.001 0.000 0.918 50 S HN 2.762 nan 8.310 nan 0.000 0.498 51 G N -0.559 108.238 108.800 -0.005 0.000 2.179 51 G HA2 -0.314 3.647 3.960 0.001 0.000 0.260 51 G HA3 -0.314 3.647 3.960 0.001 0.000 0.260 51 G C -0.141 174.747 174.900 -0.020 0.000 0.977 51 G CA 0.646 45.740 45.100 -0.010 0.000 0.641 51 G HN 0.564 nan 8.290 nan 0.000 0.533 52 K N 0.048 120.436 120.400 -0.021 0.000 2.185 52 K HA 0.616 4.937 4.320 0.001 0.000 0.269 52 K C -0.238 176.330 176.600 -0.055 0.000 0.987 52 K CA -1.159 55.109 56.287 -0.031 0.000 0.865 52 K CB 2.242 34.732 32.500 -0.016 0.000 1.090 52 K HN 0.186 nan 8.250 nan 0.000 0.450 53 L N 3.577 124.739 121.223 -0.102 0.000 2.361 53 L HA 0.170 4.510 4.340 0.001 0.000 0.278 53 L C -0.439 176.355 176.870 -0.127 0.000 1.113 53 L CA 0.703 55.423 54.840 -0.200 0.000 0.849 53 L CB 0.143 41.991 42.059 -0.352 0.000 1.155 53 L HN 0.317 nan 8.230 nan 0.000 0.452 54 K N 4.722 125.095 120.400 -0.046 0.000 2.435 54 K HA 0.563 4.884 4.320 0.001 0.000 0.251 54 K C -1.104 175.571 176.600 0.124 0.000 0.954 54 K CA -0.668 55.642 56.287 0.039 0.000 0.820 54 K CB 2.264 34.795 32.500 0.052 0.000 1.292 54 K HN 0.555 nan 8.250 nan 0.000 0.436 55 E N 0.438 120.714 120.200 0.125 0.000 2.317 55 E HA 0.622 4.972 4.350 0.001 0.000 0.270 55 E C -1.302 175.390 176.600 0.153 0.000 0.885 55 E CA -1.002 55.483 56.400 0.142 0.000 0.760 55 E CB 2.493 32.258 29.700 0.108 0.000 1.227 55 E HN 0.619 nan 8.360 nan 0.000 0.434 56 A N 3.410 126.314 122.820 0.141 0.000 2.331 56 A HA 0.678 4.998 4.320 0.001 0.000 0.320 56 A C -0.930 176.762 177.584 0.181 0.000 1.138 56 A CA -0.563 51.578 52.037 0.173 0.000 0.790 56 A CB 0.514 19.605 19.000 0.152 0.000 1.206 56 A HN 0.498 nan 8.150 nan 0.000 0.470 57 L N 1.485 122.843 121.223 0.226 0.000 2.333 57 L HA 0.620 4.960 4.340 0.001 0.000 0.269 57 L C -0.914 176.104 176.870 0.247 0.000 1.010 57 L CA -0.885 54.066 54.840 0.185 0.000 0.818 57 L CB 1.837 43.985 42.059 0.148 0.000 1.306 57 L HN 0.780 nan 8.230 nan 0.000 0.430 58 Y N 0.726 120.991 120.300 -0.057 0.000 2.421 58 Y HA 0.531 5.081 4.550 0.001 0.000 0.339 58 Y C -1.181 174.533 175.900 -0.310 0.000 0.996 58 Y CA -0.679 57.242 58.100 -0.298 0.000 1.046 58 Y CB 1.328 39.633 38.460 -0.258 0.000 1.226 58 Y HN 0.515 nan 8.280 nan 0.000 0.445 59 H N 4.813 123.179 119.070 -1.173 0.000 2.572 59 H HA 0.508 5.065 4.556 0.001 0.000 0.359 59 H C -1.942 172.574 175.328 -1.353 0.000 1.134 59 H CA -0.746 54.634 56.048 -1.113 0.000 1.187 59 H CB 1.842 30.801 29.762 -1.338 0.000 1.597 59 H HN 0.623 nan 8.280 nan 0.000 0.524 60 Y N 1.745 121.343 120.300 -1.169 0.000 2.362 60 Y HA 0.197 4.748 4.550 0.001 0.000 0.326 60 Y C -1.530 173.731 175.900 -1.065 0.000 1.083 60 Y CA -0.966 56.569 58.100 -0.941 0.000 1.073 60 Y CB 1.517 39.540 38.460 -0.728 0.000 1.211 60 Y HN 0.642 nan 8.280 nan 0.000 0.433 61 D N 8.495 128.181 120.400 -1.189 0.000 2.347 61 D HA 0.255 4.895 4.640 0.001 0.000 0.235 61 D C -1.987 173.713 176.300 -1.000 0.000 1.149 61 D CA -2.209 51.235 54.000 -0.927 0.000 0.850 61 D CB 2.134 42.705 40.800 -0.381 0.000 1.061 61 D HN 0.376 nan 8.370 nan 0.000 0.487 62 P HA -0.071 nan 4.420 nan 0.000 0.233 62 P C 0.859 178.010 177.300 -0.247 0.000 1.167 62 P CA 0.447 63.295 63.100 -0.420 0.000 0.770 62 P CB 0.740 32.388 31.700 -0.088 0.000 0.837 63 K N -0.097 120.171 120.400 -0.219 0.000 2.078 63 K HA 0.027 4.348 4.320 0.001 0.000 0.203 63 K C 2.165 178.686 176.600 -0.131 0.000 1.043 63 K CA 1.940 58.155 56.287 -0.120 0.000 0.960 63 K CB -1.372 31.087 32.500 -0.068 0.000 0.761 63 K HN 0.233 nan 8.250 nan 0.000 0.448 64 T N -1.081 113.373 114.554 -0.167 0.000 3.067 64 T HA -0.020 4.330 4.350 0.001 0.000 0.261 64 T C 0.650 175.260 174.700 -0.151 0.000 1.110 64 T CA 0.345 62.371 62.100 -0.124 0.000 1.113 64 T CB -0.018 68.798 68.868 -0.087 0.000 0.917 64 T HN 0.286 nan 8.240 nan 0.000 0.499 65 Q N 0.613 120.224 119.800 -0.315 0.000 2.489 65 Q HA -0.131 4.209 4.340 0.001 0.000 0.259 65 Q C -1.184 174.704 176.000 -0.187 0.000 0.934 65 Q CA 0.662 56.268 55.803 -0.328 0.000 1.131 65 Q CB -1.832 26.900 28.738 -0.010 0.000 1.472 65 Q HN 0.589 nan 8.270 nan 0.000 0.560 66 D N 0.946 121.221 120.400 -0.209 0.000 2.425 66 D HA 0.201 4.842 4.640 0.001 0.000 0.247 66 D C 0.183 176.447 176.300 -0.059 0.000 1.147 66 D CA 0.937 54.911 54.000 -0.044 0.000 0.879 66 D CB 1.262 42.079 40.800 0.028 0.000 1.179 66 D HN 0.050 nan 8.370 nan 0.000 0.456 67 T N 1.824 116.450 114.554 0.119 0.000 3.041 67 T HA 0.586 4.936 4.350 0.001 0.000 0.321 67 T C -1.683 173.122 174.700 0.175 0.000 1.184 67 T CA -0.751 61.369 62.100 0.034 0.000 1.050 67 T CB 0.226 69.218 68.868 0.206 0.000 1.159 67 T HN 0.271 nan 8.240 nan 0.000 0.469 68 F N 2.051 121.951 119.950 -0.084 0.000 2.641 68 F HA 0.790 5.317 4.527 0.001 0.000 0.308 68 F C -2.085 173.693 175.800 -0.035 0.000 1.105 68 F CA -1.503 56.504 58.000 0.012 0.000 0.964 68 F CB 0.764 39.761 39.000 -0.005 0.000 1.294 68 F HN 0.458 nan 8.300 nan 0.000 0.442 69 Y N 0.394 120.885 120.300 0.318 0.000 2.487 69 Y HA 0.656 5.206 4.550 0.001 0.000 0.337 69 Y C -0.748 175.322 175.900 0.283 0.000 1.076 69 Y CA -0.503 57.764 58.100 0.279 0.000 1.115 69 Y CB 2.104 40.706 38.460 0.237 0.000 1.235 69 Y HN 0.670 nan 8.280 nan 0.000 0.468 70 D N 0.054 120.707 120.400 0.420 0.000 2.596 70 D HA 0.719 5.359 4.640 0.001 0.000 0.234 70 D C -1.543 174.940 176.300 0.306 0.000 1.181 70 D CA -0.469 53.738 54.000 0.345 0.000 0.856 70 D CB 2.545 43.524 40.800 0.298 0.000 1.498 70 D HN 0.168 nan 8.370 nan 0.000 0.446 71 V N 0.532 120.616 119.914 0.283 0.000 2.925 71 V HA 0.819 4.939 4.120 0.001 0.000 0.311 71 V C -0.763 175.482 176.094 0.251 0.000 1.104 71 V CA -0.605 61.835 62.300 0.233 0.000 0.954 71 V CB 2.117 34.039 31.823 0.165 0.000 1.022 71 V HN 0.658 nan 8.190 nan 0.000 0.427 72 S N 1.371 117.197 115.700 0.211 0.000 2.541 72 S HA 0.445 4.915 4.470 0.001 0.000 0.271 72 S C -1.000 173.652 174.600 0.087 0.000 1.133 72 S CA -0.736 57.565 58.200 0.169 0.000 0.876 72 S CB 2.132 65.454 63.200 0.203 0.000 1.105 72 S HN 0.852 nan 8.310 nan 0.000 0.470 73 E N 2.164 122.392 120.200 0.047 0.000 2.081 73 E HA 0.349 4.699 4.350 0.001 0.000 0.281 73 E C -1.151 175.440 176.600 -0.015 0.000 0.986 73 E CA -0.651 55.754 56.400 0.007 0.000 0.796 73 E CB 0.351 30.052 29.700 0.003 0.000 1.085 73 E HN 0.342 nan 8.360 nan 0.000 0.398 74 L N 4.388 125.584 121.223 -0.045 0.000 2.410 74 L HA 0.071 4.412 4.340 0.001 0.000 0.273 74 L C 0.330 177.207 176.870 0.013 0.000 1.152 74 L CA 0.465 55.282 54.840 -0.038 0.000 0.855 74 L CB 0.898 42.873 42.059 -0.140 0.000 1.129 74 L HN 0.535 nan 8.230 nan 0.000 0.463 75 Q N 2.213 122.056 119.800 0.071 0.000 2.235 75 Q HA 0.475 4.816 4.340 0.001 0.000 0.256 75 Q C -0.819 175.291 176.000 0.182 0.000 0.951 75 Q CA -0.735 55.117 55.803 0.082 0.000 0.890 75 Q CB 2.168 30.919 28.738 0.021 0.000 1.279 75 Q HN 0.312 nan 8.270 nan 0.000 0.444 76 V N 3.248 123.248 119.914 0.143 0.000 2.432 76 V HA 0.081 4.202 4.120 0.001 0.000 0.275 76 V C 1.003 177.091 176.094 -0.010 0.000 1.043 76 V CA -0.201 62.166 62.300 0.112 0.000 0.925 76 V CB 1.095 32.987 31.823 0.116 0.000 0.985 76 V HN 0.680 nan 8.190 nan 0.000 0.466 77 E N 2.567 122.707 120.200 -0.100 0.000 2.166 77 E HA 0.128 4.478 4.350 0.001 0.000 0.192 77 E C 0.704 177.246 176.600 -0.097 0.000 0.967 77 E CA 0.800 57.147 56.400 -0.089 0.000 0.840 77 E CB 0.555 30.203 29.700 -0.087 0.000 0.795 77 E HN 0.826 nan 8.360 nan 0.000 0.470 78 S N -0.626 114.978 115.700 -0.160 0.000 2.636 78 S HA 0.322 4.792 4.470 0.001 0.000 0.266 78 S C -0.967 173.543 174.600 -0.149 0.000 1.147 78 S CA -1.032 57.102 58.200 -0.110 0.000 0.815 78 S CB 0.997 64.146 63.200 -0.084 0.000 1.119 78 S HN 0.032 nan 8.310 nan 0.000 0.470 79 L N 2.208 123.410 121.223 -0.034 0.000 2.534 79 L HA 0.535 4.875 4.340 0.001 0.000 0.271 79 L C 1.391 178.255 176.870 -0.010 0.000 1.178 79 L CA 2.332 57.218 54.840 0.076 0.000 0.907 79 L CB -0.429 41.728 42.059 0.164 0.000 1.164 79 L HN 1.719 nan 8.230 nan 0.000 0.482 80 G N 3.182 111.974 108.800 -0.013 0.000 2.179 80 G HA2 -0.270 3.690 3.960 0.001 0.000 0.260 80 G HA3 -0.270 3.690 3.960 0.001 0.000 0.260 80 G C 0.352 174.951 174.900 -0.501 0.000 0.977 80 G CA 0.411 45.273 45.100 -0.397 0.000 0.641 80 G HN 0.598 nan 8.290 nan 0.000 0.533 81 K N -0.295 119.624 120.400 -0.802 0.000 2.507 81 K HA 0.616 4.937 4.320 0.001 0.000 0.252 81 K C -1.296 174.836 176.600 -0.779 0.000 0.943 81 K CA -0.648 55.309 56.287 -0.550 0.000 0.808 81 K CB 1.619 33.955 32.500 -0.272 0.000 1.142 81 K HN 0.184 nan 8.250 nan 0.000 0.426 82 Y N -0.324 120.067 120.300 0.151 0.000 2.576 82 Y HA 0.419 4.970 4.550 0.002 0.000 0.346 82 Y C 0.109 176.083 175.900 0.124 0.000 1.018 82 Y CA -0.944 57.238 58.100 0.138 0.000 1.050 82 Y CB 2.449 41.025 38.460 0.193 0.000 1.280 82 Y HN 0.306 nan 8.280 nan 0.000 0.474 83 T N 1.778 116.450 114.554 0.196 0.000 2.812 83 T HA 0.754 5.105 4.350 0.001 0.000 0.282 83 T C -0.931 173.779 174.700 0.016 0.000 0.990 83 T CA -0.739 61.427 62.100 0.110 0.000 0.960 83 T CB 1.069 69.948 68.868 0.019 0.000 0.948 83 T HN 0.725 nan 8.240 nan 0.000 0.438 84 A N 3.832 126.581 122.820 -0.118 0.000 2.409 84 A HA 0.562 4.882 4.320 0.001 0.000 0.300 84 A C -0.156 177.389 177.584 -0.065 0.000 1.273 84 A CA -0.912 50.965 52.037 -0.268 0.000 0.774 84 A CB 0.376 18.833 19.000 -0.904 0.000 1.144 84 A HN 0.710 nan 8.150 nan 0.000 0.472 85 N N 2.616 121.337 118.700 0.036 0.000 2.431 85 N HA 0.372 5.112 4.740 0.001 0.000 0.265 85 N C -0.599 174.963 175.510 0.087 0.000 1.184 85 N CA 0.507 53.581 53.050 0.041 0.000 0.943 85 N CB 0.439 38.909 38.487 -0.028 0.000 1.080 85 N HN 0.606 nan 8.380 nan 0.000 0.477 86 F N 0.194 120.243 119.950 0.165 0.000 2.432 86 F HA 0.587 5.114 4.527 0.000 0.000 0.329 86 F C 0.352 176.238 175.800 0.142 0.000 1.076 86 F CA -1.299 56.819 58.000 0.196 0.000 1.018 86 F CB 0.976 40.159 39.000 0.305 0.000 1.201 86 F HN 0.199 nan 8.300 nan 0.000 0.489 87 K N 1.801 122.401 120.400 0.333 0.000 2.345 87 K HA 0.422 4.742 4.320 0.001 0.000 0.255 87 K C -1.253 175.531 176.600 0.307 0.000 0.934 87 K CA -1.015 55.415 56.287 0.238 0.000 0.801 87 K CB 2.382 34.964 32.500 0.137 0.000 1.137 87 K HN 0.794 nan 8.250 nan 0.000 0.424 88 K N 2.782 123.351 120.400 0.281 0.000 2.322 88 K HA 0.169 4.490 4.320 0.001 0.000 0.283 88 K C -0.397 176.327 176.600 0.206 0.000 1.042 88 K CA -0.579 55.862 56.287 0.257 0.000 0.958 88 K CB 0.808 33.425 32.500 0.195 0.000 0.984 88 K HN 0.629 nan 8.250 nan 0.000 0.473 89 V N 0.370 120.424 119.914 0.234 0.000 3.040 89 V HA 0.428 4.548 4.120 0.001 0.000 0.312 89 V C -0.681 175.533 176.094 0.201 0.000 1.115 89 V CA -1.167 61.240 62.300 0.178 0.000 0.998 89 V CB 1.620 33.530 31.823 0.144 0.000 1.042 89 V HN 0.934 nan 8.190 nan 0.000 0.433 90 D N 1.426 121.900 120.400 0.124 0.000 2.414 90 D HA 0.155 4.796 4.640 0.001 0.000 0.251 90 D C 1.100 177.357 176.300 -0.072 0.000 1.252 90 D CA -0.010 54.049 54.000 0.098 0.000 0.999 90 D CB 0.565 41.406 40.800 0.067 0.000 1.093 90 D HN 0.838 nan 8.370 nan 0.000 0.515 91 K N -0.640 119.622 120.400 -0.230 0.000 2.360 91 K HA -0.112 4.208 4.320 0.001 0.000 0.201 91 K C 0.391 176.790 176.600 -0.336 0.000 1.046 91 K CA 0.768 56.669 56.287 -0.642 0.000 0.945 91 K CB -0.315 31.847 32.500 -0.564 0.000 0.750 91 K HN 0.162 nan 8.250 nan 0.000 0.464 92 N N 0.486 119.090 118.700 -0.160 0.000 2.336 92 N HA 0.056 4.796 4.740 0.001 0.000 0.189 92 N C 0.692 176.170 175.510 -0.054 0.000 1.113 92 N CA 0.885 53.880 53.050 -0.092 0.000 0.858 92 N CB 1.083 39.538 38.487 -0.053 0.000 0.970 92 N HN 0.564 nan 8.380 nan 0.000 0.471 93 G N 0.586 109.359 108.800 -0.045 0.000 2.157 93 G HA2 -0.250 3.710 3.960 0.001 0.000 0.248 93 G HA3 -0.250 3.710 3.960 0.001 0.000 0.248 93 G C -0.165 174.750 174.900 0.025 0.000 0.979 93 G CA -0.443 44.658 45.100 0.002 0.000 0.650 93 G HN 0.279 nan 8.290 nan 0.000 0.529 94 N N 0.554 119.267 118.700 0.022 0.000 2.497 94 N HA 0.332 5.073 4.740 0.001 0.000 0.268 94 N C 0.546 176.088 175.510 0.053 0.000 1.171 94 N CA 0.015 53.085 53.050 0.033 0.000 0.948 94 N CB 1.802 40.305 38.487 0.027 0.000 1.069 94 N HN 0.109 nan 8.380 nan 0.000 0.460 95 V N 3.324 123.270 119.914 0.053 0.000 2.521 95 V HA 0.015 4.135 4.120 0.001 0.000 0.286 95 V C 1.480 177.613 176.094 0.064 0.000 1.034 95 V CA 0.310 62.649 62.300 0.065 0.000 1.045 95 V CB 0.697 32.552 31.823 0.054 0.000 0.974 95 V HN 0.640 nan 8.190 nan 0.000 0.480 96 K N 3.248 123.697 120.400 0.082 0.000 2.287 96 K HA 0.279 4.600 4.320 0.001 0.000 0.199 96 K C -0.299 176.339 176.600 0.064 0.000 1.061 96 K CA 0.514 56.846 56.287 0.074 0.000 0.976 96 K CB 0.798 33.354 32.500 0.093 0.000 0.898 96 K HN 0.490 nan 8.250 nan 0.000 0.492 97 V N 1.687 121.647 119.914 0.077 0.000 2.524 97 V HA 0.371 4.492 4.120 0.001 0.000 0.297 97 V C -0.529 175.601 176.094 0.059 0.000 1.035 97 V CA -1.232 61.105 62.300 0.061 0.000 0.867 97 V CB 1.301 33.164 31.823 0.067 0.000 1.004 97 V HN 0.228 nan 8.190 nan 0.000 0.426 98 A N 4.119 126.958 122.820 0.032 0.000 2.406 98 A HA 0.570 4.890 4.320 0.001 0.000 0.243 98 A C 0.358 177.935 177.584 -0.012 0.000 1.082 98 A CA -0.182 51.866 52.037 0.019 0.000 0.786 98 A CB 0.383 19.388 19.000 0.009 0.000 1.029 98 A HN 0.835 nan 8.150 nan 0.000 0.495 99 V N 1.607 121.510 119.914 -0.019 0.000 2.644 99 V HA 0.309 4.430 4.120 0.001 0.000 0.305 99 V C 0.989 177.036 176.094 -0.078 0.000 1.053 99 V CA 1.425 63.685 62.300 -0.067 0.000 1.186 99 V CB 0.085 31.886 31.823 -0.036 0.000 0.895 99 V HN 1.195 nan 8.190 nan 0.000 0.490 100 T N 2.845 117.322 114.554 -0.127 0.000 2.993 100 T HA 0.713 5.063 4.350 0.001 0.000 0.312 100 T C -0.394 174.253 174.700 -0.088 0.000 1.115 100 T CA -0.206 61.840 62.100 -0.091 0.000 1.027 100 T CB 1.567 70.388 68.868 -0.078 0.000 1.116 100 T HN 1.182 nan 8.240 nan 0.000 0.464 101 A N 1.568 124.358 122.820 -0.049 0.000 2.565 101 A HA 0.533 4.854 4.320 0.001 0.000 0.237 101 A C 1.717 179.309 177.584 0.014 0.000 1.053 101 A CA 0.709 52.730 52.037 -0.026 0.000 0.755 101 A CB -1.242 17.743 19.000 -0.025 0.000 0.980 101 A HN 2.606 nan 8.150 nan 0.000 0.506 102 G N 1.770 110.629 108.800 0.098 0.000 2.179 102 G HA2 -0.233 3.728 3.960 0.001 0.000 0.260 102 G HA3 -0.233 3.728 3.960 0.001 0.000 0.260 102 G C 0.040 175.017 174.900 0.129 0.000 0.977 102 G CA 0.391 45.597 45.100 0.178 0.000 0.641 102 G HN 0.863 nan 8.290 nan 0.000 0.533 103 N N 0.593 119.285 118.700 -0.014 0.000 2.609 103 N HA 0.614 5.355 4.740 0.001 0.000 0.234 103 N C -0.523 174.825 175.510 -0.270 0.000 1.001 103 N CA -0.204 52.671 53.050 -0.291 0.000 0.926 103 N CB 0.535 38.566 38.487 -0.760 0.000 1.130 103 N HN 0.706 nan 8.380 nan 0.000 0.510 104 Y N -0.090 120.298 120.300 0.148 0.000 2.638 104 Y HA 0.659 5.209 4.550 0.000 0.000 0.335 104 Y C -1.583 174.681 175.900 0.605 0.000 1.155 104 Y CA -1.651 56.626 58.100 0.295 0.000 1.046 104 Y CB 0.715 39.212 38.460 0.063 0.000 1.303 104 Y HN 0.269 nan 8.280 nan 0.000 0.460 105 Y N -0.570 120.013 120.300 0.472 0.000 2.499 105 Y HA 0.813 5.363 4.550 0.001 0.000 0.347 105 Y C -0.307 175.861 175.900 0.446 0.000 0.987 105 Y CA -1.010 57.281 58.100 0.317 0.000 1.044 105 Y CB 1.452 40.043 38.460 0.220 0.000 1.245 105 Y HN 0.880 nan 8.280 nan 0.000 0.461 106 T N -0.075 114.789 114.554 0.518 0.000 2.918 106 T HA 0.624 4.975 4.350 0.001 0.000 0.283 106 T C -1.290 173.750 174.700 0.566 0.000 1.001 106 T CA -0.400 61.967 62.100 0.445 0.000 1.041 106 T CB 1.271 70.364 68.868 0.374 0.000 1.028 106 T HN 0.706 nan 8.240 nan 0.000 0.511 107 F N 0.884 121.028 119.950 0.323 0.000 2.653 107 F HA 0.483 5.010 4.527 0.001 0.000 0.327 107 F C -0.938 175.006 175.800 0.240 0.000 1.195 107 F CA -0.342 57.862 58.000 0.339 0.000 0.993 107 F CB 1.924 41.204 39.000 0.466 0.000 1.259 107 F HN 0.788 nan 8.300 nan 0.000 0.478 108 T N 5.545 119.980 114.554 -0.199 0.000 2.812 108 T HA 0.444 4.794 4.350 0.001 0.000 0.282 108 T C -0.966 173.467 174.700 -0.446 0.000 0.990 108 T CA -0.587 61.383 62.100 -0.217 0.000 0.960 108 T CB 1.702 70.499 68.868 -0.118 0.000 0.948 108 T HN 0.267 nan 8.240 nan 0.000 0.438 109 V N 5.418 125.026 119.914 -0.510 0.000 2.339 109 V HA 0.178 4.298 4.120 0.001 0.000 0.261 109 V C 1.159 177.001 176.094 -0.420 0.000 1.058 109 V CA -0.110 61.808 62.300 -0.635 0.000 0.897 109 V CB 0.332 31.502 31.823 -1.089 0.000 1.052 109 V HN 0.969 nan 8.190 nan 0.000 0.480 110 M N 3.951 123.426 119.600 -0.209 0.000 2.349 110 M HA 0.129 4.610 4.480 0.001 0.000 0.266 110 M C 0.224 176.559 176.300 0.058 0.000 1.076 110 M CA 1.361 56.629 55.300 -0.052 0.000 1.126 110 M CB 0.259 32.884 32.600 0.042 0.000 1.392 110 M HN 0.702 nan 8.290 nan 0.000 0.440 111 Y N -0.703 119.544 120.300 -0.088 0.000 2.565 111 Y HA 0.599 5.150 4.550 0.000 0.000 0.330 111 Y C -2.147 173.759 175.900 0.011 0.000 1.150 111 Y CA -1.433 56.658 58.100 -0.015 0.000 1.055 111 Y CB 1.019 39.469 38.460 -0.016 0.000 1.337 111 Y HN -0.116 nan 8.280 nan 0.000 0.457 112 A N 4.373 126.589 122.820 -1.007 0.000 2.566 112 A HA 0.666 4.987 4.320 0.001 0.000 0.297 112 A C -1.772 175.446 177.584 -0.610 0.000 1.059 112 A CA -0.114 51.454 52.037 -0.781 0.000 0.691 112 A CB 1.400 20.386 19.000 -0.023 0.000 1.282 112 A HN 0.943 nan 8.150 nan 0.000 0.401 113 D N -0.477 119.736 120.400 -0.312 0.000 2.898 113 D HA 0.306 4.947 4.640 0.001 0.000 0.266 113 D C -0.333 176.067 176.300 0.167 0.000 1.173 113 D CA -0.237 53.773 54.000 0.017 0.000 1.078 113 D CB 0.061 40.925 40.800 0.107 0.000 1.326 113 D HN 0.254 nan 8.370 nan 0.000 0.622 114 D N -1.072 119.405 120.400 0.128 0.000 2.363 114 D HA -0.013 4.627 4.640 0.001 0.000 0.226 114 D C 0.935 177.274 176.300 0.065 0.000 1.020 114 D CA 1.020 55.073 54.000 0.088 0.000 0.892 114 D CB 0.349 41.169 40.800 0.035 0.000 0.900 114 D HN 0.395 nan 8.370 nan 0.000 0.531 115 S N -1.062 114.737 115.700 0.164 0.000 2.651 115 S HA 0.096 4.567 4.470 0.001 0.000 0.259 115 S C 0.626 175.456 174.600 0.384 0.000 1.073 115 S CA -0.343 57.950 58.200 0.155 0.000 1.090 115 S CB 0.723 63.987 63.200 0.107 0.000 1.042 115 S HN 0.097 nan 8.310 nan 0.000 0.581 116 S N 0.308 116.296 115.700 0.480 0.000 2.588 116 S HA 0.931 5.402 4.470 0.001 0.000 0.275 116 S C -0.798 173.917 174.600 0.192 0.000 1.130 116 S CA -0.366 58.098 58.200 0.439 0.000 0.855 116 S CB 1.568 64.979 63.200 0.352 0.000 1.116 116 S HN 1.366 nan 8.310 nan 0.000 0.472 117 A N 0.401 123.256 122.820 0.058 0.000 2.612 117 A HA 0.799 5.119 4.320 0.001 0.000 0.293 117 A C -2.063 175.570 177.584 0.082 0.000 1.075 117 A CA -0.699 51.254 52.037 -0.140 0.000 0.680 117 A CB 1.468 20.143 19.000 -0.542 0.000 1.279 117 A HN 1.514 nan 8.150 nan 0.000 0.411 118 L N 1.728 123.033 121.223 0.137 0.000 2.376 118 L HA 0.862 5.203 4.340 0.001 0.000 0.275 118 L C -0.972 175.899 176.870 0.003 0.000 0.987 118 L CA -0.486 54.433 54.840 0.130 0.000 0.828 118 L CB 1.299 43.471 42.059 0.189 0.000 1.249 118 L HN 0.866 nan 8.230 nan 0.000 0.409 119 I N 1.373 121.932 120.570 -0.018 0.000 2.892 119 I HA 0.615 4.786 4.170 0.001 0.000 0.306 119 I C -1.062 175.029 176.117 -0.042 0.000 1.078 119 I CA -0.326 60.847 61.300 -0.211 0.000 1.032 119 I CB 1.894 39.561 38.000 -0.556 0.000 1.229 119 I HN 0.684 nan 8.210 nan 0.000 0.435 120 H N 1.995 120.897 119.070 -0.280 0.000 2.524 120 H HA 0.665 5.222 4.556 0.001 0.000 0.353 120 H C -1.596 173.554 175.328 -0.296 0.000 1.136 120 H CA -0.359 55.497 56.048 -0.320 0.000 1.193 120 H CB 1.992 31.566 29.762 -0.312 0.000 1.558 120 H HN 0.878 nan 8.280 nan 0.000 0.515 121 T N 3.656 117.760 114.554 -0.749 0.000 2.912 121 T HA 0.341 4.691 4.350 0.001 0.000 0.299 121 T C -1.386 172.989 174.700 -0.542 0.000 1.052 121 T CA -0.492 61.390 62.100 -0.363 0.000 0.996 121 T CB 0.424 69.266 68.868 -0.043 0.000 1.070 121 T HN 0.675 nan 8.240 nan 0.000 0.465 122 c N 6.821 125.330 118.600 -0.151 0.000 2.316 122 c HA 0.777 5.347 4.570 0.001 0.000 0.324 122 c C -0.403 173.644 174.090 -0.072 0.000 1.226 122 c CA -0.913 55.338 56.329 -0.130 0.000 1.450 122 c CB -0.994 41.539 42.510 0.039 0.000 2.123 122 c HN 0.914 nan 8.230 nan 0.000 0.454 123 L N 7.496 128.605 121.223 -0.190 0.000 2.305 123 L HA 0.558 4.898 4.340 0.001 0.000 0.281 123 L C -0.301 176.354 176.870 -0.359 0.000 1.085 123 L CA 0.626 55.381 54.840 -0.141 0.000 0.813 123 L CB 0.393 42.360 42.059 -0.153 0.000 1.157 123 L HN 0.663 nan 8.230 nan 0.000 0.436 124 H N 5.484 124.437 119.070 -0.196 0.000 2.539 124 H HA 0.378 4.934 4.556 0.000 0.000 0.332 124 H C -0.938 174.368 175.328 -0.037 0.000 1.031 124 H CA -0.716 55.191 56.048 -0.235 0.000 1.206 124 H CB 1.693 31.078 29.762 -0.627 0.000 1.446 124 H HN 0.514 nan 8.280 nan 0.000 0.496 125 K N 2.891 123.353 120.400 0.103 0.000 2.740 125 K HA 0.329 4.650 4.320 0.001 0.000 0.246 125 K C 0.438 177.081 176.600 0.072 0.000 1.021 125 K CA 0.089 56.464 56.287 0.148 0.000 1.021 125 K CB 0.827 33.428 32.500 0.168 0.000 1.233 125 K HN 0.929 nan 8.250 nan 0.000 0.497 126 G N 3.709 112.548 108.800 0.065 0.000 2.583 126 G HA2 -0.420 3.540 3.960 0.001 0.000 0.292 126 G HA3 -0.420 3.540 3.960 0.001 0.000 0.292 126 G C 0.105 175.030 174.900 0.040 0.000 1.203 126 G CA 0.428 45.552 45.100 0.041 0.000 0.987 126 G HN 0.860 nan 8.290 nan 0.000 0.554 127 N N 0.335 119.049 118.700 0.023 0.000 2.327 127 N HA 0.228 4.968 4.740 0.001 0.000 0.231 127 N C 0.352 175.865 175.510 0.005 0.000 1.130 127 N CA 0.002 53.063 53.050 0.019 0.000 0.845 127 N CB 0.459 38.954 38.487 0.013 0.000 1.073 127 N HN 0.434 nan 8.380 nan 0.000 0.496 128 K N 1.761 122.159 120.400 -0.003 0.000 2.285 128 K HA 0.067 4.388 4.320 0.001 0.000 0.286 128 K C -1.035 175.540 176.600 -0.042 0.000 1.072 128 K CA -0.460 55.811 56.287 -0.027 0.000 0.913 128 K CB 0.761 33.237 32.500 -0.041 0.000 1.067 128 K HN 0.015 nan 8.250 nan 0.000 0.479 129 D N 4.501 124.876 120.400 -0.041 0.000 2.342 129 D HA 0.165 4.806 4.640 0.001 0.000 0.260 129 D C -0.919 175.334 176.300 -0.078 0.000 1.278 129 D CA 0.151 54.121 54.000 -0.049 0.000 0.910 129 D CB 0.107 40.887 40.800 -0.032 0.000 1.079 129 D HN 0.410 nan 8.370 nan 0.000 0.496 130 L N 2.666 123.820 121.223 -0.115 0.000 2.341 130 L HA 0.770 5.110 4.340 0.001 0.000 0.267 130 L C 0.923 177.704 176.870 -0.148 0.000 1.009 130 L CA -1.006 53.749 54.840 -0.143 0.000 0.819 130 L CB 2.317 44.265 42.059 -0.185 0.000 1.323 130 L HN 0.396 nan 8.230 nan 0.000 0.425 131 G N -0.413 108.308 108.800 -0.132 0.000 2.667 131 G HA2 0.460 4.421 3.960 0.001 0.000 0.310 131 G HA3 0.460 4.421 3.960 0.001 0.000 0.310 131 G C -1.384 173.425 174.900 -0.153 0.000 1.259 131 G CA -0.621 44.412 45.100 -0.112 0.000 1.019 131 G HN 0.610 nan 8.290 nan 0.000 0.496 132 D N -0.643 119.682 120.400 -0.124 0.000 2.450 132 D HA 0.318 4.959 4.640 0.001 0.000 0.247 132 D C -0.109 176.000 176.300 -0.317 0.000 1.162 132 D CA 0.621 54.485 54.000 -0.226 0.000 0.879 132 D CB 1.494 42.263 40.800 -0.050 0.000 1.163 132 D HN 0.084 nan 8.370 nan 0.000 0.472 133 V N 3.623 123.232 119.914 -0.509 0.000 2.409 133 V HA 0.277 4.398 4.120 0.001 0.000 0.291 133 V C -0.785 175.044 176.094 -0.441 0.000 1.020 133 V CA -0.773 61.324 62.300 -0.339 0.000 0.848 133 V CB 0.583 32.258 31.823 -0.247 0.000 0.990 133 V HN 0.440 nan 8.190 nan 0.000 0.430 134 Y N 2.588 122.843 120.300 -0.074 0.000 2.361 134 Y HA 0.771 5.321 4.550 0.000 0.000 0.332 134 Y C 0.432 176.426 175.900 0.156 0.000 1.101 134 Y CA -0.557 57.574 58.100 0.052 0.000 1.137 134 Y CB 1.968 40.510 38.460 0.137 0.000 1.207 134 Y HN 0.700 nan 8.280 nan 0.000 0.463 135 A N 2.195 125.234 122.820 0.366 0.000 2.398 135 A HA 0.700 5.020 4.320 0.001 0.000 0.301 135 A C -1.544 176.240 177.584 0.334 0.000 1.041 135 A CA -0.721 51.530 52.037 0.357 0.000 0.711 135 A CB 0.882 20.003 19.000 0.202 0.000 1.240 135 A HN 0.508 nan 8.150 nan 0.000 0.420 136 V N 3.724 123.862 119.914 0.373 0.000 2.461 136 V HA 0.364 4.485 4.120 0.001 0.000 0.275 136 V C -0.002 176.226 176.094 0.222 0.000 1.047 136 V CA 0.058 62.502 62.300 0.241 0.000 0.955 136 V CB 0.749 32.703 31.823 0.217 0.000 0.988 136 V HN 0.722 nan 8.190 nan 0.000 0.471 137 L N 4.846 126.168 121.223 0.165 0.000 2.330 137 L HA 0.686 5.027 4.340 0.001 0.000 0.271 137 L C -0.079 176.995 176.870 0.340 0.000 1.013 137 L CA -0.547 54.422 54.840 0.215 0.000 0.816 137 L CB 1.850 43.922 42.059 0.021 0.000 1.287 137 L HN 0.583 nan 8.230 nan 0.000 0.435 138 N N 0.287 119.266 118.700 0.465 0.000 2.329 138 N HA 0.301 5.042 4.740 0.001 0.000 0.282 138 N C 0.073 175.839 175.510 0.427 0.000 1.198 138 N CA -0.625 52.700 53.050 0.458 0.000 0.790 138 N CB 2.565 41.217 38.487 0.276 0.000 1.579 138 N HN 0.505 nan 8.380 nan 0.000 0.475 139 R N 0.450 121.056 120.500 0.178 0.000 2.189 139 R HA 0.019 4.359 4.340 0.001 0.000 0.223 139 R C 0.234 176.632 176.300 0.165 0.000 1.092 139 R CA 0.650 56.715 56.100 -0.058 0.000 0.989 139 R CB -0.785 29.364 30.300 -0.251 0.000 0.876 139 R HN 0.480 nan 8.270 nan 0.000 0.457 140 N N 1.550 120.344 118.700 0.157 0.000 2.444 140 N HA 0.013 4.753 4.740 0.001 0.000 0.262 140 N C 0.736 176.243 175.510 -0.004 0.000 0.974 140 N CA -0.091 52.998 53.050 0.065 0.000 0.933 140 N CB 1.448 39.952 38.487 0.029 0.000 1.137 140 N HN 0.071 nan 8.380 nan 0.000 0.498 141 K N 1.983 122.179 120.400 -0.339 0.000 2.280 141 K HA -0.056 4.264 4.320 0.001 0.000 0.202 141 K C -0.230 176.271 176.600 -0.165 0.000 1.047 141 K CA 1.210 57.165 56.287 -0.553 0.000 0.942 141 K CB 0.301 32.145 32.500 -1.093 0.000 0.739 141 K HN 0.335 nan 8.250 nan 0.000 0.457 142 D N 0.956 121.301 120.400 -0.091 0.000 2.369 142 D HA 0.131 4.771 4.640 0.001 0.000 0.211 142 D C -0.191 176.121 176.300 0.020 0.000 1.077 142 D CA 0.088 54.076 54.000 -0.020 0.000 0.842 142 D CB 0.674 41.458 40.800 -0.026 0.000 0.947 142 D HN 0.349 nan 8.370 nan 0.000 0.509 143 A N 1.110 123.952 122.820 0.036 0.000 2.454 143 A HA 0.509 4.830 4.320 0.001 0.000 0.260 143 A C 0.645 178.270 177.584 0.069 0.000 1.106 143 A CA -0.309 51.759 52.037 0.053 0.000 0.780 143 A CB 0.337 19.378 19.000 0.068 0.000 1.044 143 A HN 0.154 nan 8.150 nan 0.000 0.498 144 A N 2.487 125.340 122.820 0.055 0.000 2.462 144 A HA 0.529 4.849 4.320 0.001 0.000 0.243 144 A C 0.947 178.548 177.584 0.029 0.000 1.076 144 A CA 0.227 52.300 52.037 0.060 0.000 0.773 144 A CB -0.144 18.883 19.000 0.046 0.000 1.010 144 A HN 2.178 nan 8.150 nan 0.000 0.493 145 A N 2.169 124.992 122.820 0.004 0.000 2.524 145 A HA 0.500 4.821 4.320 0.001 0.000 0.250 145 A C 0.967 178.442 177.584 -0.181 0.000 1.078 145 A CA 0.396 52.350 52.037 -0.139 0.000 0.761 145 A CB -0.504 18.242 19.000 -0.424 0.000 1.012 145 A HN 1.603 nan 8.150 nan 0.000 0.500 146 G N 0.806 109.526 108.800 -0.133 0.000 2.557 146 G HA2 0.371 4.331 3.960 0.001 0.000 0.292 146 G HA3 0.371 4.331 3.960 0.001 0.000 0.292 146 G C 0.275 175.066 174.900 -0.182 0.000 1.237 146 G CA -0.195 44.835 45.100 -0.116 0.000 0.978 146 G HN 0.632 nan 8.290 nan 0.000 0.498 147 D N -0.457 119.861 120.400 -0.137 0.000 2.144 147 D HA -0.083 4.558 4.640 0.001 0.000 0.199 147 D C 2.333 178.516 176.300 -0.195 0.000 0.984 147 D CA 0.946 54.852 54.000 -0.157 0.000 0.834 147 D CB 0.152 40.891 40.800 -0.102 0.000 0.955 147 D HN 0.409 nan 8.370 nan 0.000 0.465 148 K N 0.408 120.709 120.400 -0.164 0.000 2.002 148 K HA -0.091 4.229 4.320 0.001 0.000 0.209 148 K C 2.154 178.430 176.600 -0.540 0.000 1.048 148 K CA 0.665 56.805 56.287 -0.246 0.000 0.930 148 K CB -0.359 32.110 32.500 -0.051 0.000 0.714 148 K HN -0.023 nan 8.250 nan 0.000 0.438 149 V N 1.856 121.504 119.914 -0.444 0.000 2.453 149 V HA -0.200 3.920 4.120 0.001 0.000 0.247 149 V C 1.818 177.619 176.094 -0.488 0.000 1.048 149 V CA 1.643 63.627 62.300 -0.527 0.000 1.049 149 V CB -0.180 31.560 31.823 -0.138 0.000 0.672 149 V HN 0.262 nan 8.190 nan 0.000 0.457 150 K N -0.226 119.881 120.400 -0.488 0.000 2.097 150 K HA -0.119 4.202 4.320 0.001 0.000 0.206 150 K C 2.312 178.707 176.600 -0.342 0.000 1.049 150 K CA 1.659 57.631 56.287 -0.526 0.000 0.933 150 K CB -0.292 31.879 32.500 -0.548 0.000 0.717 150 K HN 0.431 nan 8.250 nan 0.000 0.442 151 S N 0.985 116.504 115.700 -0.302 0.000 2.382 151 S HA -0.145 4.325 4.470 0.001 0.000 0.228 151 S C 2.120 176.579 174.600 -0.235 0.000 1.027 151 S CA 1.207 59.270 58.200 -0.228 0.000 0.991 151 S CB -0.198 62.886 63.200 -0.194 0.000 0.823 151 S HN 0.434 nan 8.310 nan 0.000 0.469 152 A N 1.128 123.742 122.820 -0.344 0.000 1.933 152 A HA -0.052 4.268 4.320 0.001 0.000 0.218 152 A C 2.315 179.791 177.584 -0.179 0.000 1.175 152 A CA 1.433 53.300 52.037 -0.282 0.000 0.628 152 A CB -0.870 17.859 19.000 -0.452 0.000 0.814 152 A HN 0.344 nan 8.150 nan 0.000 0.444 153 V N -0.410 119.375 119.914 -0.215 0.000 2.295 153 V HA -0.236 3.885 4.120 0.001 0.000 0.246 153 V C 2.829 178.860 176.094 -0.105 0.000 1.049 153 V CA 2.368 64.570 62.300 -0.162 0.000 1.024 153 V CB -0.850 30.823 31.823 -0.250 0.000 0.648 153 V HN 0.681 nan 8.190 nan 0.000 0.447 154 S N -0.034 115.600 115.700 -0.109 0.000 2.370 154 S HA -0.198 4.272 4.470 0.001 0.000 0.226 154 S C 2.076 176.638 174.600 -0.063 0.000 1.033 154 S CA 1.642 59.800 58.200 -0.071 0.000 1.011 154 S CB -0.368 62.788 63.200 -0.073 0.000 0.852 154 S HN 0.624 nan 8.310 nan 0.000 0.457 155 A N 0.651 123.426 122.820 -0.076 0.000 2.067 155 A HA 0.332 4.653 4.320 0.001 0.000 0.219 155 A C 2.126 179.685 177.584 -0.041 0.000 1.158 155 A CA 1.451 53.456 52.037 -0.054 0.000 0.661 155 A CB -0.864 18.102 19.000 -0.056 0.000 0.801 155 A HN 0.753 nan 8.150 nan 0.000 0.452 156 A N -1.496 121.293 122.820 -0.052 0.000 2.259 156 A HA 0.354 4.674 4.320 0.001 0.000 0.208 156 A C 1.066 178.616 177.584 -0.056 0.000 1.201 156 A CA 1.073 53.080 52.037 -0.049 0.000 0.824 156 A CB -0.871 18.085 19.000 -0.073 0.000 0.838 156 A HN 0.838 nan 8.150 nan 0.000 0.485 157 T N -0.719 113.808 114.554 -0.045 0.000 4.194 157 T HA -0.157 4.194 4.350 0.001 0.000 0.339 157 T C -0.038 174.638 174.700 -0.039 0.000 0.757 157 T CA 1.216 63.297 62.100 -0.033 0.000 1.931 157 T CB -2.250 66.606 68.868 -0.020 0.000 1.886 157 T HN 0.438 nan 8.240 nan 0.000 0.878 158 L N -0.028 121.168 121.223 -0.044 0.000 2.303 158 L HA 0.675 5.015 4.340 0.001 0.000 0.266 158 L C 0.292 177.189 176.870 0.046 0.000 1.011 158 L CA -1.150 53.685 54.840 -0.009 0.000 0.818 158 L CB 1.244 43.292 42.059 -0.020 0.000 1.326 158 L HN -0.037 nan 8.230 nan 0.000 0.435 159 E N 0.781 121.040 120.200 0.099 0.000 2.114 159 E HA 0.114 4.465 4.350 0.001 0.000 0.266 159 E C 0.138 176.854 176.600 0.193 0.000 0.896 159 E CA -0.361 56.101 56.400 0.103 0.000 0.750 159 E CB 1.505 31.239 29.700 0.055 0.000 1.121 159 E HN 0.428 nan 8.360 nan 0.000 0.413 160 F N 3.394 123.325 119.950 -0.033 0.000 2.202 160 F HA -0.247 4.280 4.527 0.000 0.000 0.301 160 F C 2.129 177.949 175.800 0.033 0.000 1.082 160 F CA 1.839 59.757 58.000 -0.136 0.000 1.313 160 F CB 0.049 38.883 39.000 -0.277 0.000 1.024 160 F HN 0.413 nan 8.300 nan 0.000 0.495 161 S N -0.350 115.330 115.700 -0.033 0.000 2.440 161 S HA -0.238 4.232 4.470 0.001 0.000 0.238 161 S C 1.780 176.311 174.600 -0.116 0.000 1.010 161 S CA 1.347 59.489 58.200 -0.097 0.000 0.972 161 S CB -0.681 62.508 63.200 -0.017 0.000 0.774 161 S HN 0.568 nan 8.310 nan 0.000 0.501 162 K N -0.266 120.110 120.400 -0.041 0.000 2.361 162 K HA 0.221 4.542 4.320 0.001 0.000 0.196 162 K C -0.379 176.139 176.600 -0.137 0.000 1.039 162 K CA -0.092 56.154 56.287 -0.070 0.000 1.001 162 K CB -0.072 32.400 32.500 -0.048 0.000 0.795 162 K HN 0.322 nan 8.250 nan 0.000 0.495 163 F N 1.657 121.362 119.950 -0.408 0.000 2.518 163 F HA 0.110 4.637 4.527 0.001 0.000 0.359 163 F C 0.868 176.369 175.800 -0.500 0.000 1.118 163 F CA -0.501 57.221 58.000 -0.464 0.000 1.287 163 F CB 0.259 38.941 39.000 -0.530 0.000 1.132 163 F HN -0.165 nan 8.300 nan 0.000 0.587 164 I N 2.269 122.557 120.570 -0.471 0.000 2.331 164 I HA 0.138 4.309 4.170 0.001 0.000 0.292 164 I C 0.326 176.308 176.117 -0.225 0.000 0.998 164 I CA -0.477 60.565 61.300 -0.430 0.000 1.267 164 I CB 1.317 38.917 38.000 -0.666 0.000 1.386 164 I HN 0.477 nan 8.210 nan 0.000 0.476 165 S N 3.173 118.836 115.700 -0.062 0.000 2.580 165 S HA 0.125 4.595 4.470 0.001 0.000 0.274 165 S C 1.178 175.869 174.600 0.152 0.000 1.329 165 S CA -0.322 57.919 58.200 0.068 0.000 1.036 165 S CB 0.801 64.037 63.200 0.060 0.000 0.919 165 S HN 0.786 nan 8.310 nan 0.000 0.515 166 T N 1.116 115.798 114.554 0.213 0.000 3.086 166 T HA 0.134 4.485 4.350 0.001 0.000 0.250 166 T C 1.335 176.137 174.700 0.170 0.000 1.074 166 T CA 0.156 62.393 62.100 0.229 0.000 0.988 166 T CB -0.177 68.860 68.868 0.281 0.000 0.988 166 T HN 0.786 nan 8.240 nan 0.000 0.530 167 K N 1.564 122.046 120.400 0.136 0.000 2.365 167 K HA 0.033 4.354 4.320 0.001 0.000 0.199 167 K C 1.158 177.807 176.600 0.081 0.000 1.045 167 K CA 0.914 57.265 56.287 0.106 0.000 0.962 167 K CB -0.085 32.469 32.500 0.091 0.000 0.759 167 K HN 0.380 nan 8.250 nan 0.000 0.469 168 E N 0.826 121.072 120.200 0.076 0.000 2.423 168 E HA 0.106 4.456 4.350 0.001 0.000 0.198 168 E C -0.081 176.552 176.600 0.055 0.000 1.038 168 E CA -0.296 56.138 56.400 0.056 0.000 1.011 168 E CB 0.334 30.061 29.700 0.046 0.000 1.118 168 E HN 0.332 nan 8.360 nan 0.000 0.451 169 N N 0.704 119.444 118.700 0.067 0.000 2.203 169 N HA 0.046 4.786 4.740 0.001 0.000 0.207 169 N C -0.430 175.109 175.510 0.048 0.000 1.130 169 N CA 0.038 53.124 53.050 0.060 0.000 0.861 169 N CB 0.386 38.918 38.487 0.075 0.000 1.005 169 N HN 0.183 nan 8.380 nan 0.000 0.507 170 N N -0.391 118.331 118.700 0.036 0.000 2.693 170 N HA -0.177 4.564 4.740 0.001 0.000 0.249 170 N C -0.838 174.656 175.510 -0.025 0.000 1.119 170 N CA 0.332 53.389 53.050 0.012 0.000 0.717 170 N CB -1.676 36.816 38.487 0.010 0.000 1.071 170 N HN 0.241 nan 8.380 nan 0.000 0.555 171 c N 1.103 119.687 118.600 -0.026 0.000 2.585 171 c HA 0.593 5.163 4.570 0.001 0.000 0.406 171 c C 1.215 175.078 174.090 -0.378 0.000 1.312 171 c CA -0.521 55.689 56.329 -0.198 0.000 1.924 171 c CB -0.450 41.957 42.510 -0.172 0.000 2.578 171 c HN 0.455 nan 8.230 nan 0.000 0.580 172 A N 3.645 126.146 122.820 -0.532 0.000 2.350 172 A HA 0.832 5.152 4.320 0.001 0.000 0.324 172 A C -1.268 175.938 177.584 -0.630 0.000 1.118 172 A CA -0.364 51.429 52.037 -0.407 0.000 0.783 172 A CB 0.604 19.464 19.000 -0.233 0.000 1.236 172 A HN 0.814 nan 8.150 nan 0.000 0.457 173 Y N 0.129 120.364 120.300 -0.108 0.000 2.524 173 Y HA 0.457 5.008 4.550 0.001 0.000 0.344 173 Y C -0.069 175.733 175.900 -0.164 0.000 1.012 173 Y CA -0.766 57.228 58.100 -0.177 0.000 1.068 173 Y CB 1.890 40.375 38.460 0.041 0.000 1.249 173 Y HN 0.635 nan 8.280 nan 0.000 0.468 174 D N 1.485 121.827 120.400 -0.098 0.000 2.499 174 D HA 0.142 4.783 4.640 0.001 0.000 0.225 174 D C 0.180 176.480 176.300 0.001 0.000 1.124 174 D CA -0.041 53.933 54.000 -0.045 0.000 0.938 174 D CB 0.106 40.872 40.800 -0.056 0.000 1.014 174 D HN 0.518 nan 8.370 nan 0.000 0.517 175 N N 2.322 121.043 118.700 0.035 0.000 2.223 175 N HA -0.139 4.602 4.740 0.001 0.000 0.185 175 N C 0.852 176.353 175.510 -0.014 0.000 1.016 175 N CA 0.787 53.847 53.050 0.017 0.000 0.863 175 N CB 0.209 38.719 38.487 0.038 0.000 0.983 175 N HN 0.542 nan 8.380 nan 0.000 0.429 176 D N 0.206 120.595 120.400 -0.018 0.000 2.117 176 D HA -0.103 4.538 4.640 0.001 0.000 0.198 176 D C 1.889 178.163 176.300 -0.043 0.000 0.982 176 D CA 0.842 54.823 54.000 -0.031 0.000 0.828 176 D CB -0.260 40.521 40.800 -0.030 0.000 0.967 176 D HN 0.173 nan 8.370 nan 0.000 0.464 177 S N 0.415 116.081 115.700 -0.058 0.000 2.356 177 S HA -0.101 4.369 4.470 0.001 0.000 0.223 177 S C 2.253 176.818 174.600 -0.059 0.000 1.032 177 S CA 0.558 58.692 58.200 -0.109 0.000 1.005 177 S CB -0.322 62.739 63.200 -0.231 0.000 0.867 177 S HN 0.167 nan 8.310 nan 0.000 0.449 178 L N 0.771 122.003 121.223 0.015 0.000 2.042 178 L HA -0.121 4.219 4.340 0.001 0.000 0.210 178 L C 2.793 179.671 176.870 0.013 0.000 1.076 178 L CA 1.627 56.501 54.840 0.058 0.000 0.749 178 L CB -0.441 41.647 42.059 0.048 0.000 0.893 178 L HN 0.328 nan 8.230 nan 0.000 0.432 179 K N -0.719 119.670 120.400 -0.018 0.000 2.057 179 K HA -0.165 4.156 4.320 0.001 0.000 0.206 179 K C 2.382 178.974 176.600 -0.014 0.000 1.050 179 K CA 1.622 57.894 56.287 -0.024 0.000 0.935 179 K CB -0.235 32.242 32.500 -0.039 0.000 0.715 179 K HN 0.157 nan 8.250 nan 0.000 0.439 180 S N 1.083 116.770 115.700 -0.022 0.000 2.402 180 S HA -0.045 4.426 4.470 0.001 0.000 0.229 180 S C 1.900 176.493 174.600 -0.011 0.000 1.021 180 S CA 0.659 58.846 58.200 -0.022 0.000 0.974 180 S CB -0.169 63.010 63.200 -0.035 0.000 0.800 180 S HN 0.211 nan 8.310 nan 0.000 0.484 181 L N 1.037 122.255 121.223 -0.007 0.000 2.265 181 L HA -0.023 4.318 4.340 0.001 0.000 0.215 181 L C 2.229 179.124 176.870 0.042 0.000 1.117 181 L CA 0.680 55.530 54.840 0.017 0.000 0.782 181 L CB -0.489 41.594 42.059 0.040 0.000 0.914 181 L HN 0.374 nan 8.230 nan 0.000 0.441 182 L N -0.303 120.943 121.223 0.039 0.000 2.187 182 L HA -0.212 4.128 4.340 0.001 0.000 0.213 182 L C 2.577 179.469 176.870 0.036 0.000 1.100 182 L CA 1.849 56.716 54.840 0.046 0.000 0.765 182 L CB -0.830 41.253 42.059 0.039 0.000 0.904 182 L HN 0.470 nan 8.230 nan 0.000 0.437 183 T N -4.237 110.331 114.554 0.023 0.000 3.100 183 T HA 0.062 4.412 4.350 0.001 0.000 0.253 183 T C 0.972 175.684 174.700 0.020 0.000 1.118 183 T CA -0.096 62.014 62.100 0.017 0.000 1.058 183 T CB 0.192 69.065 68.868 0.008 0.000 0.953 183 T HN -0.034 nan 8.240 nan 0.000 0.515 184 K N 0.000 120.417 120.400 0.029 0.000 2.780 184 K HA 0.000 4.320 4.320 0.001 0.000 0.191 184 K CA 0.000 56.305 56.287 0.031 0.000 0.838 184 K CB 0.000 32.517 32.500 0.029 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543