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 1nd1_1_A DATA FIRST_RESID 2 DATA SEQUENCE RFSPRYIELA VVADHGIFTK YNSNLNTIRT RVHEMLNTVN GFYRSVDVHA DATA SEQUENCE PLANLEVWSK QDLIKVQKDS SKTLKSFGEW RERDLLPRIS HDHAQLLTAV DATA SEQUENCE VFDGNTIGRA YTGGMcDPRH SVGVVRDHSK NNLWVAVTMA HELGHNLGID DATA SEQUENCE HDTGScScGA KScIMASVLS KVLSYEFSDc SQNQYETYLT NHNPQcILNK DATA SEQUENCE P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.074 176.300 -0.376 0.000 0.893 2 R CA 0.000 55.928 56.100 -0.287 0.000 0.921 2 R CB 0.000 30.038 30.300 -0.437 0.000 0.687 3 F N 1.260 121.250 119.950 0.066 0.000 2.458 3 F HA 0.609 5.137 4.527 0.002 0.000 0.330 3 F C 0.281 176.129 175.800 0.080 0.000 1.082 3 F CA -0.623 57.431 58.000 0.089 0.000 0.995 3 F CB 2.019 41.102 39.000 0.139 0.000 1.170 3 F HN -0.158 nan 8.300 nan 0.000 0.478 4 S N 3.508 119.386 115.700 0.296 0.000 2.475 4 S HA 0.529 5.000 4.470 0.002 0.000 0.298 4 S C -2.611 172.101 174.600 0.187 0.000 1.119 4 S CA -1.831 56.484 58.200 0.192 0.000 1.085 4 S CB 0.818 64.102 63.200 0.140 0.000 1.028 4 S HN 0.298 nan 8.310 nan 0.000 0.489 5 P HA 0.100 nan 4.420 nan 0.000 0.264 5 P C -0.911 176.370 177.300 -0.031 0.000 1.183 5 P CA -0.051 63.075 63.100 0.043 0.000 0.763 5 P CB 0.300 32.013 31.700 0.022 0.000 0.807 6 R N 2.252 122.659 120.500 -0.155 0.000 2.744 6 R HA 0.474 4.815 4.340 0.002 0.000 0.279 6 R C -0.790 175.332 176.300 -0.297 0.000 0.977 6 R CA -0.825 55.236 56.100 -0.064 0.000 0.906 6 R CB 1.276 31.639 30.300 0.105 0.000 1.197 6 R HN 0.469 nan 8.270 nan 0.000 0.463 7 Y N 1.785 122.144 120.300 0.099 0.000 2.331 7 Y HA 0.475 5.026 4.550 0.001 0.000 0.334 7 Y C 0.023 175.959 175.900 0.060 0.000 0.960 7 Y CA -0.918 57.228 58.100 0.077 0.000 1.130 7 Y CB 1.388 39.861 38.460 0.022 0.000 1.164 7 Y HN 0.306 nan 8.280 nan 0.000 0.458 8 I N 2.949 123.609 120.570 0.151 0.000 2.405 8 I HA 0.219 4.390 4.170 0.002 0.000 0.280 8 I C -0.286 175.906 176.117 0.125 0.000 1.027 8 I CA -1.061 60.303 61.300 0.106 0.000 1.161 8 I CB 1.050 39.053 38.000 0.004 0.000 1.300 8 I HN 0.507 nan 8.210 nan 0.000 0.463 9 E N 5.285 125.574 120.200 0.147 0.000 2.220 9 E HA 0.170 4.521 4.350 0.002 0.000 0.272 9 E C -0.675 176.035 176.600 0.184 0.000 1.099 9 E CA -0.521 55.967 56.400 0.146 0.000 0.907 9 E CB 1.024 30.807 29.700 0.138 0.000 1.022 9 E HN 0.254 nan 8.360 nan 0.000 0.428 10 L N 3.269 124.582 121.223 0.151 0.000 2.275 10 L HA 0.444 4.785 4.340 0.002 0.000 0.288 10 L C -0.616 176.315 176.870 0.102 0.000 1.046 10 L CA -0.565 54.375 54.840 0.166 0.000 0.805 10 L CB 0.790 42.928 42.059 0.131 0.000 1.193 10 L HN 0.486 nan 8.230 nan 0.000 0.426 11 A N 5.481 128.335 122.820 0.056 0.000 2.304 11 A HA 0.740 5.061 4.320 0.002 0.000 0.323 11 A C -1.009 176.576 177.584 0.001 0.000 1.195 11 A CA -0.517 51.479 52.037 -0.070 0.000 0.826 11 A CB 1.202 19.950 19.000 -0.422 0.000 1.184 11 A HN 0.495 nan 8.150 nan 0.000 0.496 12 V N 2.969 122.886 119.914 0.005 0.000 2.495 12 V HA 0.482 4.603 4.120 0.002 0.000 0.298 12 V C -0.441 175.626 176.094 -0.045 0.000 1.031 12 V CA -0.476 61.825 62.300 0.001 0.000 0.871 12 V CB 1.680 33.500 31.823 -0.005 0.000 0.988 12 V HN 0.647 nan 8.190 nan 0.000 0.432 13 V N 3.842 123.695 119.914 -0.102 0.000 2.409 13 V HA 0.774 4.895 4.120 0.002 0.000 0.291 13 V C 0.249 176.064 176.094 -0.464 0.000 1.020 13 V CA -0.551 61.573 62.300 -0.293 0.000 0.848 13 V CB 1.702 33.356 31.823 -0.280 0.000 0.990 13 V HN 0.977 nan 8.190 nan 0.000 0.430 14 A N 3.791 126.336 122.820 -0.460 0.000 2.288 14 A HA 0.721 5.042 4.320 0.002 0.000 0.320 14 A C -0.082 177.237 177.584 -0.442 0.000 1.217 14 A CA -0.670 51.156 52.037 -0.352 0.000 0.840 14 A CB 0.571 19.471 19.000 -0.167 0.000 1.179 14 A HN 0.919 nan 8.150 nan 0.000 0.504 15 D N 0.674 120.867 120.400 -0.346 0.000 2.393 15 D HA -0.070 4.571 4.640 0.002 0.000 0.246 15 D C 0.990 177.392 176.300 0.169 0.000 1.275 15 D CA -0.055 53.896 54.000 -0.082 0.000 0.979 15 D CB 0.093 40.911 40.800 0.030 0.000 1.101 15 D HN 0.599 nan 8.370 nan 0.000 0.505 16 H N -0.673 118.545 119.070 0.247 0.000 2.491 16 H HA -0.038 4.518 4.556 -0.001 0.000 0.290 16 H C 1.816 177.269 175.328 0.209 0.000 1.050 16 H CA 1.427 57.619 56.048 0.241 0.000 1.309 16 H CB -0.156 29.722 29.762 0.194 0.000 1.392 16 H HN 0.631 nan 8.280 nan 0.000 0.554 17 G N 0.868 109.754 108.800 0.142 0.000 2.408 17 G HA2 -0.156 3.805 3.960 0.002 0.000 0.217 17 G HA3 -0.156 3.805 3.960 0.002 0.000 0.217 17 G C 1.894 176.792 174.900 -0.003 0.000 1.150 17 G CA 0.507 45.632 45.100 0.042 0.000 0.776 17 G HN 0.357 nan 8.290 nan 0.000 0.542 18 I N -0.364 120.232 120.570 0.044 0.000 2.315 18 I HA -0.070 4.100 4.170 0.002 0.000 0.248 18 I C 2.403 178.622 176.117 0.171 0.000 1.117 18 I CA 0.680 62.047 61.300 0.111 0.000 1.404 18 I CB -0.281 37.784 38.000 0.107 0.000 1.071 18 I HN 0.132 nan 8.210 nan 0.000 0.419 19 F N 2.379 122.297 119.950 -0.054 0.000 2.069 19 F HA -0.290 4.237 4.527 -0.000 0.000 0.298 19 F C 2.853 178.581 175.800 -0.119 0.000 1.113 19 F CA 2.299 60.245 58.000 -0.090 0.000 1.214 19 F CB -0.741 38.144 39.000 -0.191 0.000 0.978 19 F HN 0.129 nan 8.300 nan 0.000 0.474 20 T N -2.127 112.253 114.554 -0.290 0.000 2.985 20 T HA -0.136 4.215 4.350 0.002 0.000 0.266 20 T C 2.059 176.603 174.700 -0.261 0.000 1.076 20 T CA 1.179 63.079 62.100 -0.333 0.000 1.135 20 T CB -0.527 68.213 68.868 -0.213 0.000 0.890 20 T HN 0.374 nan 8.240 nan 0.000 0.480 21 K N 0.201 120.459 120.400 -0.238 0.000 2.097 21 K HA -0.088 4.233 4.320 0.002 0.000 0.206 21 K C 0.392 176.676 176.600 -0.528 0.000 1.049 21 K CA 0.991 57.056 56.287 -0.371 0.000 0.933 21 K CB -0.172 32.069 32.500 -0.432 0.000 0.717 21 K HN 0.468 nan 8.250 nan 0.000 0.442 22 Y N 1.945 122.140 120.300 -0.174 0.000 2.801 22 Y HA 0.214 4.766 4.550 0.004 0.000 0.340 22 Y C -0.307 175.458 175.900 -0.224 0.000 1.088 22 Y CA -0.578 57.422 58.100 -0.167 0.000 1.444 22 Y CB -0.272 38.107 38.460 -0.136 0.000 1.251 22 Y HN 0.127 nan 8.280 nan 0.000 0.522 23 N N -0.151 118.439 118.700 -0.184 0.000 2.716 23 N HA -0.256 4.485 4.740 0.002 0.000 0.250 23 N C 0.207 175.532 175.510 -0.309 0.000 1.033 23 N CA 1.298 54.223 53.050 -0.208 0.000 0.727 23 N CB -1.378 37.037 38.487 -0.120 0.000 0.950 23 N HN 0.420 nan 8.380 nan 0.000 0.541 24 S N -2.044 113.288 115.700 -0.613 0.000 3.533 24 S HA -0.252 4.218 4.470 0.002 0.000 0.347 24 S C 0.117 174.460 174.600 -0.429 0.000 1.101 24 S CA 0.870 58.434 58.200 -1.060 0.000 1.009 24 S CB -0.974 61.815 63.200 -0.684 0.000 0.916 24 S HN 0.685 nan 8.310 nan 0.000 0.496 25 N N 0.884 119.448 118.700 -0.226 0.000 2.485 25 N HA 0.337 5.078 4.740 0.002 0.000 0.243 25 N C 0.764 176.277 175.510 0.006 0.000 0.987 25 N CA -0.628 52.387 53.050 -0.059 0.000 0.940 25 N CB 0.643 39.102 38.487 -0.047 0.000 1.122 25 N HN 0.025 nan 8.380 nan 0.000 0.509 26 L N 3.811 125.081 121.223 0.080 0.000 2.083 26 L HA -0.039 4.302 4.340 0.002 0.000 0.209 26 L C 1.788 178.643 176.870 -0.025 0.000 1.083 26 L CA 1.250 56.133 54.840 0.071 0.000 0.752 26 L CB -1.188 40.920 42.059 0.082 0.000 0.899 26 L HN 0.630 nan 8.230 nan 0.000 0.433 27 N N -1.095 117.587 118.700 -0.030 0.000 2.061 27 N HA -0.217 4.524 4.740 0.002 0.000 0.193 27 N C 1.540 176.984 175.510 -0.109 0.000 1.030 27 N CA 1.950 54.962 53.050 -0.063 0.000 0.856 27 N CB -0.053 38.410 38.487 -0.041 0.000 1.023 27 N HN 0.373 nan 8.380 nan 0.000 0.424 28 T N 1.470 115.960 114.554 -0.106 0.000 2.708 28 T HA -0.074 4.277 4.350 0.002 0.000 0.266 28 T C 2.024 176.559 174.700 -0.276 0.000 1.037 28 T CA 0.823 62.826 62.100 -0.162 0.000 1.146 28 T CB -0.248 68.545 68.868 -0.124 0.000 0.865 28 T HN 0.187 nan 8.240 nan 0.000 0.435 29 I N 0.471 120.882 120.570 -0.265 0.000 2.163 29 I HA -0.183 3.988 4.170 0.002 0.000 0.243 29 I C 2.906 178.860 176.117 -0.272 0.000 1.085 29 I CA 1.316 62.430 61.300 -0.310 0.000 1.347 29 I CB -0.318 37.593 38.000 -0.148 0.000 1.044 29 I HN 0.111 nan 8.210 nan 0.000 0.408 30 R N 0.165 120.516 120.500 -0.249 0.000 2.075 30 R HA -0.139 4.202 4.340 0.002 0.000 0.232 30 R C 2.320 178.309 176.300 -0.519 0.000 1.126 30 R CA 1.879 57.755 56.100 -0.374 0.000 0.963 30 R CB -0.219 29.878 30.300 -0.338 0.000 0.858 30 R HN 0.273 nan 8.270 nan 0.000 0.435 31 T N 0.188 114.536 114.554 -0.343 0.000 2.788 31 T HA -0.134 4.217 4.350 0.002 0.000 0.268 31 T C 1.706 176.293 174.700 -0.189 0.000 1.044 31 T CA 1.243 63.197 62.100 -0.244 0.000 1.139 31 T CB -0.140 68.637 68.868 -0.152 0.000 0.867 31 T HN 0.298 nan 8.240 nan 0.000 0.454 32 R N 0.495 120.856 120.500 -0.231 0.000 2.075 32 R HA -0.061 4.280 4.340 0.002 0.000 0.232 32 R C 2.304 178.514 176.300 -0.150 0.000 1.126 32 R CA 1.167 57.141 56.100 -0.209 0.000 0.963 32 R CB -0.437 29.666 30.300 -0.328 0.000 0.858 32 R HN 0.220 nan 8.270 nan 0.000 0.435 33 V N 0.416 120.235 119.914 -0.159 0.000 2.343 33 V HA -0.249 3.872 4.120 0.002 0.000 0.247 33 V C 1.981 178.104 176.094 0.049 0.000 1.051 33 V CA 2.047 64.306 62.300 -0.069 0.000 1.036 33 V CB -0.689 31.092 31.823 -0.070 0.000 0.654 33 V HN 0.498 nan 8.190 nan 0.000 0.451 34 H N -0.279 118.749 119.070 -0.070 0.000 2.353 34 H HA -0.168 4.389 4.556 0.002 0.000 0.300 34 H C 2.469 177.758 175.328 -0.066 0.000 1.090 34 H CA 1.533 57.547 56.048 -0.056 0.000 1.327 34 H CB 0.204 29.936 29.762 -0.050 0.000 1.383 34 H HN 0.523 nan 8.280 nan 0.000 0.508 35 E N 0.485 120.715 120.200 0.050 0.000 2.077 35 E HA -0.172 4.179 4.350 0.002 0.000 0.193 35 E C 2.270 178.838 176.600 -0.054 0.000 0.989 35 E CA 0.954 57.341 56.400 -0.023 0.000 0.800 35 E CB 0.033 29.700 29.700 -0.056 0.000 0.746 35 E HN 0.469 nan 8.360 nan 0.000 0.452 36 M N 0.316 119.887 119.600 -0.049 0.000 2.117 36 M HA -0.163 4.318 4.480 0.002 0.000 0.262 36 M C 2.318 178.591 176.300 -0.045 0.000 1.065 36 M CA 0.989 56.256 55.300 -0.054 0.000 1.114 36 M CB -0.191 32.386 32.600 -0.038 0.000 1.361 36 M HN 0.164 nan 8.290 nan 0.000 0.408 37 L N 0.653 121.868 121.223 -0.013 0.000 2.042 37 L HA -0.228 4.112 4.340 0.002 0.000 0.210 37 L C 2.050 178.891 176.870 -0.048 0.000 1.076 37 L CA 1.808 56.644 54.840 -0.008 0.000 0.749 37 L CB -1.423 40.645 42.059 0.014 0.000 0.893 37 L HN 0.384 nan 8.230 nan 0.000 0.432 38 N N -0.783 117.877 118.700 -0.066 0.000 2.188 38 N HA -0.126 4.615 4.740 0.002 0.000 0.184 38 N C 1.720 177.129 175.510 -0.168 0.000 1.018 38 N CA 1.615 54.609 53.050 -0.093 0.000 0.858 38 N CB -0.220 38.221 38.487 -0.077 0.000 0.989 38 N HN 0.313 nan 8.380 nan 0.000 0.426 39 T N 0.790 115.210 114.554 -0.224 0.000 2.812 39 T HA -0.007 4.343 4.350 0.002 0.000 0.264 39 T C 2.179 176.460 174.700 -0.698 0.000 1.042 39 T CA 0.611 62.441 62.100 -0.450 0.000 1.140 39 T CB -0.168 68.469 68.868 -0.386 0.000 0.870 39 T HN -0.040 nan 8.240 nan 0.000 0.445 40 V N 2.132 121.858 119.914 -0.313 0.000 2.343 40 V HA -0.177 3.944 4.120 0.002 0.000 0.247 40 V C 2.219 178.355 176.094 0.069 0.000 1.051 40 V CA 1.706 63.985 62.300 -0.035 0.000 1.036 40 V CB -0.758 31.145 31.823 0.134 0.000 0.654 40 V HN 0.451 nan 8.190 nan 0.000 0.451 41 N N 0.514 119.205 118.700 -0.014 0.000 2.223 41 N HA -0.107 4.634 4.740 0.002 0.000 0.185 41 N C 1.841 177.340 175.510 -0.018 0.000 1.016 41 N CA 1.278 54.337 53.050 0.014 0.000 0.863 41 N CB -0.435 38.035 38.487 -0.029 0.000 0.983 41 N HN 0.507 nan 8.380 nan 0.000 0.429 42 G N -0.207 108.502 108.800 -0.150 0.000 2.418 42 G HA2 -0.204 3.757 3.960 0.002 0.000 0.217 42 G HA3 -0.204 3.757 3.960 0.002 0.000 0.217 42 G C 0.963 175.843 174.900 -0.032 0.000 1.158 42 G CA 0.458 45.464 45.100 -0.156 0.000 0.771 42 G HN 0.184 nan 8.290 nan 0.000 0.545 43 F N -0.221 119.733 119.950 0.008 0.000 2.186 43 F HA 0.113 4.640 4.527 0.001 0.000 0.299 43 F C 2.168 177.943 175.800 -0.043 0.000 1.090 43 F CA -0.031 57.922 58.000 -0.078 0.000 1.307 43 F CB -0.921 37.945 39.000 -0.223 0.000 1.019 43 F HN 0.125 nan 8.300 nan 0.000 0.489 44 Y N -0.401 120.044 120.300 0.241 0.000 2.583 44 Y HA 0.027 4.578 4.550 0.001 0.000 0.293 44 Y C 2.352 178.195 175.900 -0.096 0.000 1.157 44 Y CA 0.325 58.462 58.100 0.062 0.000 1.315 44 Y CB -0.506 37.932 38.460 -0.036 0.000 1.021 44 Y HN -0.065 nan 8.280 nan 0.000 0.536 45 R N -0.638 119.883 120.500 0.034 0.000 2.127 45 R HA -0.164 4.177 4.340 0.002 0.000 0.238 45 R C 2.354 178.638 176.300 -0.027 0.000 1.134 45 R CA 1.387 57.459 56.100 -0.047 0.000 0.975 45 R CB -0.214 30.074 30.300 -0.020 0.000 0.865 45 R HN 0.122 nan 8.270 nan 0.000 0.447 46 S N -0.312 115.391 115.700 0.005 0.000 2.383 46 S HA -0.115 4.355 4.470 0.002 0.000 0.229 46 S C 1.393 175.957 174.600 -0.061 0.000 1.030 46 S CA 1.474 59.682 58.200 0.013 0.000 1.002 46 S CB 0.109 63.345 63.200 0.061 0.000 0.829 46 S HN 0.406 nan 8.310 nan 0.000 0.467 47 V N -1.497 118.268 119.914 -0.247 0.000 3.121 47 V HA 0.388 4.509 4.120 0.002 0.000 0.344 47 V C 0.051 175.962 176.094 -0.305 0.000 1.390 47 V CA -0.080 61.888 62.300 -0.555 0.000 1.177 47 V CB -0.285 30.894 31.823 -1.073 0.000 1.163 47 V HN 0.231 nan 8.190 nan 0.000 0.484 48 D N 0.508 120.834 120.400 -0.123 0.000 2.689 48 D HA -0.165 4.475 4.640 0.002 0.000 0.237 48 D C -0.285 175.935 176.300 -0.134 0.000 1.148 48 D CA 0.861 54.814 54.000 -0.077 0.000 0.656 48 D CB -0.906 39.949 40.800 0.093 0.000 1.050 48 D HN 0.452 nan 8.370 nan 0.000 0.426 49 V N 1.700 121.481 119.914 -0.221 0.000 2.459 49 V HA 0.411 4.532 4.120 0.002 0.000 0.295 49 V C 0.078 175.985 176.094 -0.313 0.000 1.029 49 V CA -0.618 61.568 62.300 -0.191 0.000 0.874 49 V CB 1.939 33.651 31.823 -0.184 0.000 0.985 49 V HN 0.199 nan 8.190 nan 0.000 0.438 50 H N 2.854 121.791 119.070 -0.221 0.000 2.511 50 H HA 0.716 5.273 4.556 0.001 0.000 0.328 50 H C 0.136 175.419 175.328 -0.076 0.000 1.044 50 H CA -0.263 55.712 56.048 -0.122 0.000 1.212 50 H CB 1.620 31.314 29.762 -0.112 0.000 1.428 50 H HN 0.762 nan 8.280 nan 0.000 0.483 51 A N 5.232 128.062 122.820 0.017 0.000 3.047 51 A HA 0.322 4.643 4.320 0.002 0.000 0.337 51 A C -2.584 175.024 177.584 0.041 0.000 1.143 51 A CA -1.503 50.532 52.037 -0.004 0.000 0.905 51 A CB -0.162 18.770 19.000 -0.114 0.000 1.088 51 A HN 0.423 nan 8.150 nan 0.000 0.488 52 P HA 0.161 nan 4.420 nan 0.000 0.275 52 P C -0.335 176.997 177.300 0.053 0.000 1.228 52 P CA -0.262 62.876 63.100 0.064 0.000 0.786 52 P CB 1.211 32.963 31.700 0.087 0.000 0.927 53 L N 2.876 124.115 121.223 0.026 0.000 2.385 53 L HA 0.288 4.629 4.340 0.002 0.000 0.281 53 L C 1.365 178.258 176.870 0.039 0.000 1.106 53 L CA 0.199 55.059 54.840 0.034 0.000 0.856 53 L CB -0.010 42.058 42.059 0.016 0.000 1.186 53 L HN 0.506 nan 8.230 nan 0.000 0.453 54 A N 4.823 127.675 122.820 0.055 0.000 2.021 54 A HA 0.127 4.447 4.320 0.002 0.000 0.216 54 A C 0.861 178.469 177.584 0.040 0.000 1.163 54 A CA 0.662 52.733 52.037 0.056 0.000 0.676 54 A CB -0.233 18.821 19.000 0.090 0.000 0.818 54 A HN 0.820 nan 8.150 nan 0.000 0.453 55 N N -1.747 116.971 118.700 0.029 0.000 3.452 55 N HA 0.276 5.017 4.740 0.002 0.000 0.231 55 N C -2.493 173.031 175.510 0.023 0.000 1.264 55 N CA -0.548 52.519 53.050 0.027 0.000 0.928 55 N CB 0.907 39.401 38.487 0.013 0.000 1.547 55 N HN 0.123 nan 8.380 nan 0.000 0.509 56 L N 2.127 123.369 121.223 0.033 0.000 2.376 56 L HA 0.563 4.903 4.340 0.002 0.000 0.275 56 L C -0.789 176.087 176.870 0.010 0.000 0.987 56 L CA -0.189 54.660 54.840 0.014 0.000 0.828 56 L CB 1.434 43.507 42.059 0.023 0.000 1.249 56 L HN 0.612 nan 8.230 nan 0.000 0.409 57 E N 3.874 124.068 120.200 -0.009 0.000 2.187 57 E HA 0.659 5.009 4.350 0.002 0.000 0.268 57 E C -1.798 174.744 176.600 -0.098 0.000 0.896 57 E CA -0.770 55.635 56.400 0.009 0.000 0.766 57 E CB 1.924 31.690 29.700 0.109 0.000 1.142 57 E HN 0.515 nan 8.360 nan 0.000 0.408 58 V N 4.511 124.394 119.914 -0.052 0.000 2.448 58 V HA 0.238 4.359 4.120 0.002 0.000 0.295 58 V C -0.663 175.432 176.094 0.002 0.000 1.025 58 V CA -0.848 61.392 62.300 -0.100 0.000 0.859 58 V CB 1.148 32.934 31.823 -0.062 0.000 0.988 58 V HN 0.750 nan 8.190 nan 0.000 0.431 59 W N 4.205 125.437 121.300 -0.114 0.000 1.836 59 W HA 0.241 4.900 4.660 -0.001 0.000 0.449 59 W C 1.575 177.978 176.519 -0.195 0.000 0.787 59 W CA -0.662 56.615 57.345 -0.113 0.000 1.729 59 W CB -0.428 28.995 29.460 -0.062 0.000 1.802 59 W HN 0.864 nan 8.180 nan 0.000 0.257 60 S N 0.016 115.548 115.700 -0.281 0.000 2.428 60 S HA -0.102 4.369 4.470 0.002 0.000 0.230 60 S C 1.615 176.115 174.600 -0.167 0.000 1.014 60 S CA 0.735 58.384 58.200 -0.918 0.000 0.957 60 S CB 0.224 62.724 63.200 -1.166 0.000 0.784 60 S HN 0.367 nan 8.310 nan 0.000 0.499 61 K N 0.754 121.140 120.400 -0.023 0.000 2.099 61 K HA 0.117 4.438 4.320 0.002 0.000 0.203 61 K C 0.883 177.413 176.600 -0.118 0.000 1.047 61 K CA 0.857 57.141 56.287 -0.005 0.000 0.963 61 K CB 0.088 32.562 32.500 -0.042 0.000 0.759 61 K HN 0.704 nan 8.250 nan 0.000 0.451 62 Q N 0.273 119.990 119.800 -0.139 0.000 2.848 62 Q HA 0.114 4.455 4.340 0.002 0.000 0.288 62 Q C -2.056 173.812 176.000 -0.220 0.000 0.907 62 Q CA -0.748 54.870 55.803 -0.308 0.000 0.792 62 Q CB 0.633 29.203 28.738 -0.280 0.000 1.534 62 Q HN -0.163 nan 8.270 nan 0.000 0.419 63 D N 1.727 122.017 120.400 -0.182 0.000 2.414 63 D HA 0.194 4.835 4.640 0.002 0.000 0.242 63 D C 0.849 176.698 176.300 -0.752 0.000 1.129 63 D CA 0.062 53.877 54.000 -0.308 0.000 0.885 63 D CB 0.973 41.764 40.800 -0.014 0.000 1.198 63 D HN 0.481 nan 8.370 nan 0.000 0.437 64 L N 1.971 122.223 121.223 -1.619 0.000 2.592 64 L HA 0.207 4.548 4.340 0.002 0.000 0.227 64 L C 0.807 177.249 176.870 -0.713 0.000 1.127 64 L CA 0.251 54.402 54.840 -1.148 0.000 0.884 64 L CB -0.430 40.786 42.059 -1.404 0.000 1.065 64 L HN 0.368 nan 8.230 nan 0.000 0.457 65 I N -4.703 115.526 120.570 -0.569 0.000 3.102 65 I HA 0.384 4.555 4.170 0.002 0.000 0.310 65 I C -0.663 175.414 176.117 -0.066 0.000 1.246 65 I CA -1.068 60.127 61.300 -0.175 0.000 0.979 65 I CB 2.224 40.227 38.000 0.005 0.000 1.267 65 I HN -0.231 nan 8.210 nan 0.000 0.451 66 K N 2.854 123.261 120.400 0.012 0.000 2.285 66 K HA 0.469 4.790 4.320 0.002 0.000 0.286 66 K C -1.194 175.460 176.600 0.090 0.000 1.072 66 K CA -0.485 55.824 56.287 0.036 0.000 0.913 66 K CB 1.225 33.745 32.500 0.035 0.000 1.067 66 K HN 0.594 nan 8.250 nan 0.000 0.479 67 V N 6.135 126.111 119.914 0.103 0.000 2.372 67 V HA 0.074 4.195 4.120 0.002 0.000 0.261 67 V C 0.146 176.315 176.094 0.125 0.000 1.055 67 V CA -0.313 62.069 62.300 0.137 0.000 0.930 67 V CB 0.689 32.585 31.823 0.121 0.000 1.031 67 V HN 0.803 nan 8.190 nan 0.000 0.479 68 Q N 3.851 123.751 119.800 0.166 0.000 2.193 68 Q HA 0.422 4.763 4.340 0.002 0.000 0.246 68 Q C 0.576 176.723 176.000 0.245 0.000 0.959 68 Q CA -0.954 54.942 55.803 0.156 0.000 0.904 68 Q CB 1.387 30.201 28.738 0.125 0.000 1.238 68 Q HN 0.405 nan 8.270 nan 0.000 0.469 69 K N 0.570 121.083 120.400 0.188 0.000 2.288 69 K HA -0.048 4.273 4.320 0.002 0.000 0.201 69 K C 0.061 176.845 176.600 0.306 0.000 1.048 69 K CA 0.580 57.015 56.287 0.246 0.000 0.956 69 K CB -0.015 32.560 32.500 0.125 0.000 0.746 69 K HN 0.562 nan 8.250 nan 0.000 0.461 70 D N 1.487 121.990 120.400 0.173 0.000 2.352 70 D HA 0.019 4.660 4.640 0.002 0.000 0.245 70 D C 0.926 177.197 176.300 -0.050 0.000 1.224 70 D CA 0.008 54.043 54.000 0.059 0.000 0.879 70 D CB 1.036 41.859 40.800 0.037 0.000 1.057 70 D HN 0.041 nan 8.370 nan 0.000 0.491 71 S N 2.264 117.779 115.700 -0.308 0.000 2.387 71 S HA -0.205 4.266 4.470 0.002 0.000 0.230 71 S C 1.906 176.296 174.600 -0.350 0.000 1.035 71 S CA 1.071 58.828 58.200 -0.739 0.000 1.014 71 S CB -0.168 62.465 63.200 -0.945 0.000 0.836 71 S HN 0.374 nan 8.310 nan 0.000 0.466 72 S N 2.246 117.823 115.700 -0.205 0.000 2.359 72 S HA -0.069 4.402 4.470 0.002 0.000 0.224 72 S C 1.973 176.542 174.600 -0.052 0.000 1.035 72 S CA 1.307 59.430 58.200 -0.128 0.000 1.018 72 S CB -0.317 62.835 63.200 -0.080 0.000 0.876 72 S HN 0.573 nan 8.310 nan 0.000 0.448 73 K N 0.548 120.942 120.400 -0.011 0.000 2.057 73 K HA -0.050 4.271 4.320 0.002 0.000 0.207 73 K C 2.357 179.007 176.600 0.083 0.000 1.049 73 K CA 1.505 57.821 56.287 0.047 0.000 0.931 73 K CB -0.610 31.924 32.500 0.056 0.000 0.714 73 K HN 0.303 nan 8.250 nan 0.000 0.440 74 T N 2.340 116.938 114.554 0.074 0.000 2.746 74 T HA -0.147 4.204 4.350 0.002 0.000 0.267 74 T C 1.801 176.599 174.700 0.162 0.000 1.039 74 T CA 1.100 63.282 62.100 0.138 0.000 1.142 74 T CB -0.249 68.732 68.868 0.187 0.000 0.866 74 T HN 0.104 nan 8.240 nan 0.000 0.444 75 L N 1.433 122.693 121.223 0.061 0.000 2.042 75 L HA -0.040 4.301 4.340 0.002 0.000 0.210 75 L C 2.315 179.321 176.870 0.228 0.000 1.076 75 L CA 1.948 56.838 54.840 0.084 0.000 0.749 75 L CB -0.517 41.445 42.059 -0.162 0.000 0.893 75 L HN 0.107 nan 8.230 nan 0.000 0.432 76 K N -1.106 119.411 120.400 0.194 0.000 2.026 76 K HA -0.133 4.188 4.320 0.002 0.000 0.208 76 K C 2.049 178.820 176.600 0.285 0.000 1.048 76 K CA 1.653 58.113 56.287 0.288 0.000 0.929 76 K CB -0.152 32.473 32.500 0.209 0.000 0.713 76 K HN 0.394 nan 8.250 nan 0.000 0.439 77 S N 0.366 116.219 115.700 0.256 0.000 2.368 77 S HA -0.120 4.351 4.470 0.002 0.000 0.225 77 S C 1.520 176.346 174.600 0.376 0.000 1.030 77 S CA 1.118 59.478 58.200 0.267 0.000 0.999 77 S CB -0.420 62.914 63.200 0.223 0.000 0.844 77 S HN 0.373 nan 8.310 nan 0.000 0.459 78 F N 2.681 122.786 119.950 0.260 0.000 2.134 78 F HA 0.017 4.545 4.527 0.002 0.000 0.299 78 F C 2.288 178.322 175.800 0.390 0.000 1.097 78 F CA 1.114 59.315 58.000 0.336 0.000 1.264 78 F CB -1.092 38.060 39.000 0.253 0.000 1.001 78 F HN 0.210 nan 8.300 nan 0.000 0.479 79 G N -0.465 108.498 108.800 0.272 0.000 2.440 79 G HA2 -0.262 3.699 3.960 0.002 0.000 0.218 79 G HA3 -0.262 3.699 3.960 0.002 0.000 0.218 79 G C 1.599 176.542 174.900 0.070 0.000 1.154 79 G CA 0.913 46.107 45.100 0.157 0.000 0.767 79 G HN 0.443 nan 8.290 nan 0.000 0.552 80 E N -0.844 119.442 120.200 0.145 0.000 2.047 80 E HA -0.126 4.225 4.350 0.002 0.000 0.191 80 E C 2.025 178.681 176.600 0.094 0.000 0.987 80 E CA 0.873 57.333 56.400 0.099 0.000 0.799 80 E CB -0.241 29.540 29.700 0.136 0.000 0.752 80 E HN 0.627 nan 8.360 nan 0.000 0.449 81 W N 2.019 123.318 121.300 -0.001 0.000 2.358 81 W HA -0.173 4.490 4.660 0.005 0.000 0.303 81 W C 2.281 178.770 176.519 -0.050 0.000 1.208 81 W CA 1.380 58.729 57.345 0.006 0.000 1.274 81 W CB 0.005 29.522 29.460 0.095 0.000 1.138 81 W HN -0.139 nan 8.180 nan 0.000 0.515 82 R N 1.261 121.679 120.500 -0.136 0.000 2.091 82 R HA -0.234 4.107 4.340 0.002 0.000 0.238 82 R C 2.080 178.189 176.300 -0.319 0.000 1.136 82 R CA 2.252 58.126 56.100 -0.377 0.000 0.959 82 R CB -0.960 29.134 30.300 -0.344 0.000 0.856 82 R HN 0.542 nan 8.270 nan 0.000 0.437 83 E N 0.155 120.227 120.200 -0.214 0.000 2.107 83 E HA -0.206 4.144 4.350 0.002 0.000 0.191 83 E C 2.145 178.627 176.600 -0.197 0.000 0.982 83 E CA 0.996 57.288 56.400 -0.181 0.000 0.809 83 E CB -0.129 29.488 29.700 -0.138 0.000 0.756 83 E HN 0.323 nan 8.360 nan 0.000 0.459 84 R N -0.106 120.262 120.500 -0.221 0.000 2.112 84 R HA -0.067 4.274 4.340 0.002 0.000 0.216 84 R C 1.929 178.057 176.300 -0.286 0.000 1.080 84 R CA 1.488 57.467 56.100 -0.202 0.000 0.996 84 R CB -0.024 30.201 30.300 -0.126 0.000 0.902 84 R HN 0.164 nan 8.270 nan 0.000 0.449 85 D N -0.039 120.039 120.400 -0.537 0.000 2.652 85 D HA -0.086 4.555 4.640 0.002 0.000 0.261 85 D C 1.892 177.846 176.300 -0.576 0.000 1.024 85 D CA 0.386 54.016 54.000 -0.617 0.000 0.958 85 D CB 0.113 40.303 40.800 -1.017 0.000 1.113 85 D HN 0.175 nan 8.370 nan 0.000 0.471 86 L N 1.191 121.893 121.223 -0.868 0.000 1.988 86 L HA -0.069 4.272 4.340 0.002 0.000 0.207 86 L C 2.473 179.265 176.870 -0.130 0.000 1.071 86 L CA 1.268 55.832 54.840 -0.460 0.000 0.744 86 L CB -1.110 40.632 42.059 -0.529 0.000 0.893 86 L HN 0.089 nan 8.230 nan 0.000 0.433 87 L N 0.218 121.384 121.223 -0.095 0.000 1.997 87 L HA -0.180 4.161 4.340 0.002 0.000 0.216 87 L C -0.410 176.421 176.870 -0.065 0.000 1.074 87 L CA 2.404 57.208 54.840 -0.060 0.000 0.763 87 L CB -1.965 40.000 42.059 -0.158 0.000 0.890 87 L HN 0.206 nan 8.230 nan 0.000 0.434 88 P HA -0.155 nan 4.420 nan 0.000 0.218 88 P C 1.490 178.762 177.300 -0.046 0.000 1.148 88 P CA 1.574 64.629 63.100 -0.076 0.000 0.822 88 P CB -0.052 31.592 31.700 -0.093 0.000 0.784 89 R N -0.887 119.586 120.500 -0.045 0.000 2.055 89 R HA 0.123 4.463 4.340 0.002 0.000 0.226 89 R C 0.714 177.024 176.300 0.017 0.000 1.135 89 R CA 0.879 56.971 56.100 -0.013 0.000 0.959 89 R CB -0.279 30.015 30.300 -0.011 0.000 0.854 89 R HN 0.234 nan 8.270 nan 0.000 0.431 90 I N 0.701 121.300 120.570 0.048 0.000 2.499 90 I HA 0.146 4.317 4.170 0.002 0.000 0.288 90 I C -0.251 175.970 176.117 0.173 0.000 1.048 90 I CA -0.897 60.458 61.300 0.091 0.000 1.062 90 I CB 2.122 40.175 38.000 0.088 0.000 1.238 90 I HN -0.030 nan 8.210 nan 0.000 0.426 91 S N 4.577 120.339 115.700 0.104 0.000 2.528 91 S HA 0.593 5.064 4.470 0.002 0.000 0.277 91 S C -0.528 174.162 174.600 0.150 0.000 1.297 91 S CA -0.113 58.125 58.200 0.062 0.000 1.052 91 S CB 0.154 63.364 63.200 0.016 0.000 0.917 91 S HN 0.867 nan 8.310 nan 0.000 0.492 92 H N -0.685 118.392 119.070 0.012 0.000 3.014 92 H HA 0.522 5.079 4.556 0.002 0.000 0.337 92 H C -0.868 174.489 175.328 0.050 0.000 1.320 92 H CA -0.939 55.132 56.048 0.037 0.000 1.128 92 H CB 0.297 30.085 29.762 0.043 0.000 1.862 92 H HN 0.334 nan 8.280 nan 0.000 0.536 93 D N -0.841 119.621 120.400 0.103 0.000 2.301 93 D HA 0.021 4.662 4.640 0.002 0.000 0.206 93 D C -0.135 176.283 176.300 0.198 0.000 0.979 93 D CA 1.111 55.162 54.000 0.085 0.000 0.874 93 D CB 0.426 41.302 40.800 0.126 0.000 0.968 93 D HN 0.582 nan 8.370 nan 0.000 0.510 94 H N -0.517 118.685 119.070 0.220 0.000 3.038 94 H HA 0.564 5.121 4.556 0.002 0.000 0.362 94 H C -1.773 173.760 175.328 0.341 0.000 1.167 94 H CA -0.663 55.528 56.048 0.238 0.000 1.197 94 H CB 1.669 31.523 29.762 0.153 0.000 1.840 94 H HN -0.077 nan 8.280 nan 0.000 0.540 95 A N 3.927 126.604 122.820 -0.239 0.000 2.371 95 A HA 0.606 4.927 4.320 0.002 0.000 0.311 95 A C -1.239 176.383 177.584 0.063 0.000 1.068 95 A CA -0.759 51.284 52.037 0.009 0.000 0.744 95 A CB 1.699 20.800 19.000 0.170 0.000 1.239 95 A HN 0.693 nan 8.150 nan 0.000 0.435 96 Q N 0.742 120.650 119.800 0.180 0.000 2.356 96 Q HA 0.487 4.828 4.340 0.002 0.000 0.270 96 Q C -1.547 174.407 176.000 -0.078 0.000 1.058 96 Q CA -0.890 54.991 55.803 0.131 0.000 0.802 96 Q CB 2.768 31.583 28.738 0.129 0.000 1.303 96 Q HN 0.667 nan 8.270 nan 0.000 0.444 97 L N 3.277 124.221 121.223 -0.464 0.000 2.264 97 L HA 0.397 4.738 4.340 0.002 0.000 0.289 97 L C -1.398 175.267 176.870 -0.341 0.000 1.044 97 L CA -0.134 54.267 54.840 -0.733 0.000 0.807 97 L CB 0.713 41.929 42.059 -1.404 0.000 1.192 97 L HN 0.577 nan 8.230 nan 0.000 0.425 98 L N 5.317 126.374 121.223 -0.276 0.000 2.264 98 L HA 0.508 4.849 4.340 0.002 0.000 0.289 98 L C -0.242 176.527 176.870 -0.169 0.000 1.044 98 L CA -0.059 54.688 54.840 -0.155 0.000 0.807 98 L CB 1.400 43.382 42.059 -0.128 0.000 1.192 98 L HN 0.784 nan 8.230 nan 0.000 0.425 99 T N 2.208 116.688 114.554 -0.124 0.000 2.906 99 T HA 0.579 4.930 4.350 0.002 0.000 0.295 99 T C 0.433 175.050 174.700 -0.139 0.000 1.061 99 T CA 0.157 62.174 62.100 -0.138 0.000 1.000 99 T CB 1.900 70.668 68.868 -0.166 0.000 1.103 99 T HN 0.638 nan 8.240 nan 0.000 0.486 100 A N 2.664 125.410 122.820 -0.123 0.000 2.267 100 A HA 0.474 4.795 4.320 0.002 0.000 0.213 100 A C 0.737 178.214 177.584 -0.178 0.000 1.192 100 A CA 0.051 52.015 52.037 -0.122 0.000 0.851 100 A CB -0.072 18.875 19.000 -0.089 0.000 0.881 100 A HN 0.646 nan 8.150 nan 0.000 0.494 101 V N 1.183 120.945 119.914 -0.253 0.000 2.673 101 V HA 0.033 4.154 4.120 0.002 0.000 0.303 101 V C 0.265 176.091 176.094 -0.448 0.000 1.046 101 V CA 0.151 62.265 62.300 -0.310 0.000 1.126 101 V CB 1.323 32.945 31.823 -0.334 0.000 0.934 101 V HN 0.171 nan 8.190 nan 0.000 0.487 102 V N 6.649 126.404 119.914 -0.265 0.000 2.372 102 V HA 0.257 4.377 4.120 0.002 0.000 0.261 102 V C 0.100 176.117 176.094 -0.128 0.000 1.055 102 V CA -0.363 61.823 62.300 -0.190 0.000 0.930 102 V CB 0.017 31.794 31.823 -0.076 0.000 1.031 102 V HN 0.543 nan 8.190 nan 0.000 0.479 103 F N 2.380 122.334 119.950 0.006 0.000 2.444 103 F HA 0.247 4.774 4.527 0.001 0.000 0.331 103 F C 1.131 176.930 175.800 -0.001 0.000 1.167 103 F CA -0.485 57.517 58.000 0.003 0.000 1.262 103 F CB 0.175 39.176 39.000 0.001 0.000 1.196 103 F HN 0.451 nan 8.300 nan 0.000 0.583 104 D N 0.279 120.817 120.400 0.230 0.000 2.361 104 D HA 0.235 4.876 4.640 0.002 0.000 0.239 104 D C 0.933 177.284 176.300 0.085 0.000 1.200 104 D CA 1.060 55.127 54.000 0.113 0.000 0.915 104 D CB 0.533 41.380 40.800 0.079 0.000 1.170 104 D HN 0.771 nan 8.370 nan 0.000 0.444 105 G N 1.760 110.588 108.800 0.048 0.000 2.356 105 G HA2 -0.377 3.584 3.960 0.002 0.000 0.296 105 G HA3 -0.377 3.584 3.960 0.002 0.000 0.296 105 G C 0.422 175.337 174.900 0.026 0.000 1.022 105 G CA 0.563 45.680 45.100 0.027 0.000 0.961 105 G HN 0.678 nan 8.290 nan 0.000 0.510 106 N N -1.748 116.972 118.700 0.034 0.000 2.693 106 N HA -0.182 4.559 4.740 0.002 0.000 0.249 106 N C 0.428 175.954 175.510 0.026 0.000 1.119 106 N CA 1.783 54.844 53.050 0.019 0.000 0.717 106 N CB -1.328 37.151 38.487 -0.013 0.000 1.071 106 N HN 0.680 nan 8.380 nan 0.000 0.555 107 T N 1.089 115.687 114.554 0.073 0.000 2.794 107 T HA 0.406 4.757 4.350 0.002 0.000 0.296 107 T C 1.857 176.665 174.700 0.179 0.000 0.949 107 T CA -0.393 61.749 62.100 0.071 0.000 1.101 107 T CB 0.802 69.674 68.868 0.007 0.000 0.905 107 T HN 0.322 nan 8.240 nan 0.000 0.516 108 I N 0.097 120.729 120.570 0.103 0.000 4.154 108 I HA 0.609 4.780 4.170 0.002 0.000 0.334 108 I C 0.703 176.944 176.117 0.207 0.000 1.371 108 I CA -0.511 60.885 61.300 0.159 0.000 1.110 108 I CB 0.533 38.496 38.000 -0.062 0.000 1.085 108 I HN 0.618 nan 8.210 nan 0.000 0.398 109 G N 1.279 110.157 108.800 0.129 0.000 2.667 109 G HA2 0.673 4.634 3.960 0.002 0.000 0.294 109 G HA3 0.673 4.634 3.960 0.002 0.000 0.294 109 G C -1.847 173.086 174.900 0.056 0.000 1.467 109 G CA -0.859 44.315 45.100 0.124 0.000 0.852 109 G HN 0.291 nan 8.290 nan 0.000 0.521 110 R N -0.088 120.437 120.500 0.043 0.000 2.634 110 R HA 0.745 5.086 4.340 0.002 0.000 0.263 110 R C -1.382 174.920 176.300 0.003 0.000 1.060 110 R CA -0.048 56.041 56.100 -0.019 0.000 0.898 110 R CB 1.745 31.934 30.300 -0.185 0.000 1.253 110 R HN 1.716 nan 8.270 nan 0.000 0.461 111 A N 2.257 125.064 122.820 -0.021 0.000 2.601 111 A HA 0.511 4.832 4.320 0.002 0.000 0.291 111 A C -2.026 175.502 177.584 -0.093 0.000 1.075 111 A CA -0.696 51.343 52.037 0.003 0.000 0.671 111 A CB 0.799 19.920 19.000 0.203 0.000 1.277 111 A HN 0.529 nan 8.150 nan 0.000 0.417 112 Y N 0.996 121.336 120.300 0.067 0.000 2.377 112 Y HA 0.351 4.903 4.550 0.002 0.000 0.330 112 Y C 1.294 177.184 175.900 -0.017 0.000 1.108 112 Y CA 0.644 58.731 58.100 -0.022 0.000 1.308 112 Y CB 0.901 39.337 38.460 -0.040 0.000 1.216 112 Y HN 0.548 nan 8.280 nan 0.000 0.518 113 T N 3.271 117.868 114.554 0.071 0.000 2.799 113 T HA 0.300 4.651 4.350 0.002 0.000 0.296 113 T C 1.019 175.718 174.700 -0.001 0.000 0.947 113 T CA 0.667 62.764 62.100 -0.005 0.000 1.141 113 T CB 0.087 68.915 68.868 -0.066 0.000 0.891 113 T HN 1.031 nan 8.240 nan 0.000 0.533 114 G N 3.049 111.797 108.800 -0.085 0.000 2.203 114 G HA2 -0.248 3.713 3.960 0.002 0.000 0.263 114 G HA3 -0.248 3.713 3.960 0.002 0.000 0.263 114 G C 0.936 175.889 174.900 0.088 0.000 1.012 114 G CA 0.122 45.154 45.100 -0.113 0.000 0.749 114 G HN 1.079 nan 8.290 nan 0.000 0.512 115 G N -0.674 108.201 108.800 0.124 0.000 3.088 115 G HA2 0.352 4.313 3.960 0.002 0.000 0.212 115 G HA3 0.352 4.313 3.960 0.002 0.000 0.212 115 G C 0.738 175.765 174.900 0.212 0.000 1.173 115 G CA 0.579 45.794 45.100 0.192 0.000 0.779 115 G HN 0.650 nan 8.290 nan 0.000 0.540 116 M N 0.398 120.120 119.600 0.202 0.000 2.261 116 M HA 0.194 4.675 4.480 0.002 0.000 0.350 116 M C 1.100 177.510 176.300 0.183 0.000 1.343 116 M CA 0.071 55.495 55.300 0.206 0.000 1.003 116 M CB -0.555 32.160 32.600 0.192 0.000 1.848 116 M HN 0.263 nan 8.290 nan 0.000 0.456 117 c N 1.785 120.474 118.600 0.150 0.000 5.538 117 c HA -0.211 4.360 4.570 0.002 0.000 0.254 117 c C 0.412 174.526 174.090 0.041 0.000 1.712 117 c CA 0.676 57.056 56.329 0.084 0.000 1.530 117 c CB -2.820 39.739 42.510 0.081 0.000 2.410 117 c HN 1.042 nan 8.230 nan 0.000 0.564 118 D N 1.672 122.105 120.400 0.056 0.000 2.424 118 D HA 0.281 4.922 4.640 0.002 0.000 0.244 118 D C -0.812 175.448 176.300 -0.067 0.000 1.134 118 D CA -0.853 53.139 54.000 -0.013 0.000 0.881 118 D CB 0.924 41.722 40.800 -0.004 0.000 1.191 118 D HN 0.189 nan 8.370 nan 0.000 0.445 119 P HA -0.095 nan 4.420 nan 0.000 0.219 119 P C 0.833 178.039 177.300 -0.156 0.000 1.146 119 P CA 1.119 64.137 63.100 -0.137 0.000 0.808 119 P CB 0.269 31.887 31.700 -0.136 0.000 0.779 120 R N -2.768 117.593 120.500 -0.232 0.000 2.287 120 R HA 0.156 4.497 4.340 0.002 0.000 0.197 120 R C 1.610 177.809 176.300 -0.168 0.000 0.900 120 R CA 0.339 56.290 56.100 -0.248 0.000 1.052 120 R CB 0.068 30.131 30.300 -0.394 0.000 1.117 120 R HN 0.295 nan 8.270 nan 0.000 0.568 121 H N -1.690 117.276 119.070 -0.173 0.000 2.551 121 H HA 0.201 4.758 4.556 0.001 0.000 0.271 121 H C 0.256 175.655 175.328 0.119 0.000 0.984 121 H CA -0.161 55.746 56.048 -0.235 0.000 1.164 121 H CB 0.896 30.398 29.762 -0.433 0.000 1.437 121 H HN -0.074 nan 8.280 nan 0.000 0.550 122 S N 1.980 117.807 115.700 0.212 0.000 3.697 122 S HA 0.210 4.681 4.470 0.002 0.000 0.207 122 S C -0.093 174.630 174.600 0.206 0.000 1.459 122 S CA -0.525 57.856 58.200 0.303 0.000 1.122 122 S CB -1.136 62.199 63.200 0.225 0.000 1.311 122 S HN 0.313 nan 8.310 nan 0.000 0.487 123 V N -0.989 119.104 119.914 0.298 0.000 3.181 123 V HA 1.073 5.194 4.120 0.002 0.000 0.308 123 V C -0.057 176.249 176.094 0.354 0.000 1.214 123 V CA -0.508 61.899 62.300 0.179 0.000 1.053 123 V CB 1.500 33.516 31.823 0.323 0.000 1.069 123 V HN 0.384 nan 8.190 nan 0.000 0.441 124 G N -0.252 108.735 108.800 0.313 0.000 2.698 124 G HA2 0.762 4.723 3.960 0.002 0.000 0.293 124 G HA3 0.762 4.723 3.960 0.002 0.000 0.293 124 G C -1.242 173.752 174.900 0.157 0.000 1.437 124 G CA -0.100 45.156 45.100 0.261 0.000 0.852 124 G HN 2.016 nan 8.290 nan 0.000 0.499 125 V N -1.602 118.359 119.914 0.079 0.000 2.588 125 V HA 0.895 5.016 4.120 0.002 0.000 0.304 125 V C -0.714 175.445 176.094 0.108 0.000 1.042 125 V CA -1.017 61.288 62.300 0.008 0.000 0.877 125 V CB 1.349 33.180 31.823 0.013 0.000 0.996 125 V HN 0.700 nan 8.190 nan 0.000 0.425 126 V N 4.438 124.412 119.914 0.099 0.000 2.656 126 V HA 0.594 4.715 4.120 0.002 0.000 0.307 126 V C 0.074 176.251 176.094 0.139 0.000 1.051 126 V CA -0.740 61.649 62.300 0.148 0.000 0.893 126 V CB 2.016 33.905 31.823 0.109 0.000 0.999 126 V HN 0.995 nan 8.190 nan 0.000 0.426 127 R N 1.496 122.117 120.500 0.202 0.000 2.297 127 R HA 0.281 4.622 4.340 0.002 0.000 0.308 127 R C -0.557 175.780 176.300 0.062 0.000 1.029 127 R CA -0.549 55.614 56.100 0.105 0.000 0.929 127 R CB 0.833 31.226 30.300 0.153 0.000 1.046 127 R HN 0.779 nan 8.270 nan 0.000 0.461 128 D N 2.220 122.607 120.400 -0.022 0.000 2.608 128 D HA -0.008 4.633 4.640 0.002 0.000 0.224 128 D C 1.073 177.337 176.300 -0.059 0.000 1.123 128 D CA 0.057 54.018 54.000 -0.065 0.000 1.030 128 D CB 0.095 40.896 40.800 0.003 0.000 1.093 128 D HN 0.551 nan 8.370 nan 0.000 0.497 129 H N -1.013 118.078 119.070 0.035 0.000 2.529 129 H HA 0.254 4.810 4.556 0.000 0.000 0.277 129 H C -0.142 175.223 175.328 0.063 0.000 0.999 129 H CA -0.068 55.998 56.048 0.032 0.000 1.256 129 H CB 0.230 30.009 29.762 0.029 0.000 1.402 129 H HN -0.037 nan 8.280 nan 0.000 0.566 130 S N -0.660 115.011 115.700 -0.048 0.000 2.569 130 S HA 0.286 4.757 4.470 0.002 0.000 0.280 130 S C 0.357 175.004 174.600 0.078 0.000 1.111 130 S CA -0.997 57.290 58.200 0.146 0.000 0.887 130 S CB 2.647 66.078 63.200 0.385 0.000 1.095 130 S HN 0.237 nan 8.310 nan 0.000 0.476 131 K N 1.414 121.882 120.400 0.113 0.000 2.057 131 K HA -0.029 4.291 4.320 0.002 0.000 0.206 131 K C 0.710 177.325 176.600 0.024 0.000 1.050 131 K CA 0.689 57.017 56.287 0.069 0.000 0.935 131 K CB -0.104 32.435 32.500 0.065 0.000 0.715 131 K HN 0.590 nan 8.250 nan 0.000 0.439 132 N N 2.026 120.733 118.700 0.011 0.000 2.405 132 N HA -0.047 4.694 4.740 0.002 0.000 0.260 132 N C 0.471 175.866 175.510 -0.193 0.000 1.152 132 N CA -0.318 52.622 53.050 -0.184 0.000 0.948 132 N CB 0.496 38.685 38.487 -0.497 0.000 1.111 132 N HN 0.132 nan 8.380 nan 0.000 0.485 133 N N 4.085 122.684 118.700 -0.168 0.000 2.520 133 N HA -0.198 4.543 4.740 0.002 0.000 0.185 133 N C 1.477 176.892 175.510 -0.159 0.000 1.068 133 N CA 0.519 53.484 53.050 -0.141 0.000 0.911 133 N CB -0.047 38.368 38.487 -0.121 0.000 0.961 133 N HN 0.558 nan 8.380 nan 0.000 0.446 134 L N -0.697 120.359 121.223 -0.279 0.000 2.046 134 L HA -0.021 4.320 4.340 0.002 0.000 0.208 134 L C 1.573 178.367 176.870 -0.128 0.000 1.077 134 L CA 1.495 56.180 54.840 -0.259 0.000 0.747 134 L CB -0.684 41.111 42.059 -0.440 0.000 0.896 134 L HN 0.196 nan 8.230 nan 0.000 0.432 135 W N -0.926 120.381 121.300 0.012 0.000 2.467 135 W HA 0.059 4.719 4.660 0.001 0.000 0.275 135 W C 2.421 178.952 176.519 0.021 0.000 1.239 135 W CA 0.891 58.254 57.345 0.031 0.000 1.266 135 W CB -0.958 28.588 29.460 0.143 0.000 1.112 135 W HN 0.035 nan 8.180 nan 0.000 0.576 136 V N 0.546 120.479 119.914 0.031 0.000 2.591 136 V HA -0.138 3.983 4.120 0.002 0.000 0.249 136 V C 2.481 178.597 176.094 0.037 0.000 1.053 136 V CA 1.726 63.958 62.300 -0.115 0.000 1.068 136 V CB -1.164 30.521 31.823 -0.230 0.000 0.689 136 V HN 0.053 nan 8.190 nan 0.000 0.462 137 A N -0.012 122.833 122.820 0.040 0.000 1.930 137 A HA -0.130 4.191 4.320 0.002 0.000 0.217 137 A C 2.365 180.061 177.584 0.186 0.000 1.175 137 A CA 1.829 53.919 52.037 0.088 0.000 0.627 137 A CB -0.539 18.485 19.000 0.040 0.000 0.815 137 A HN 0.330 nan 8.150 nan 0.000 0.443 138 V N -0.269 119.719 119.914 0.123 0.000 2.407 138 V HA -0.213 3.908 4.120 0.002 0.000 0.248 138 V C 2.716 178.817 176.094 0.011 0.000 1.055 138 V CA 2.434 64.699 62.300 -0.058 0.000 1.049 138 V CB -1.147 30.428 31.823 -0.414 0.000 0.662 138 V HN 0.604 nan 8.190 nan 0.000 0.455 139 T N -0.306 114.307 114.554 0.098 0.000 2.821 139 T HA -0.161 4.190 4.350 0.002 0.000 0.267 139 T C 1.893 176.699 174.700 0.177 0.000 1.046 139 T CA 1.604 63.778 62.100 0.122 0.000 1.139 139 T CB -0.257 68.736 68.868 0.209 0.000 0.871 139 T HN 0.313 nan 8.240 nan 0.000 0.454 140 M N 0.938 120.641 119.600 0.171 0.000 2.117 140 M HA -0.069 4.412 4.480 0.002 0.000 0.262 140 M C 2.784 179.225 176.300 0.235 0.000 1.065 140 M CA 1.632 57.044 55.300 0.186 0.000 1.114 140 M CB -0.424 32.267 32.600 0.152 0.000 1.361 140 M HN 0.308 nan 8.290 nan 0.000 0.408 141 A N -1.099 121.885 122.820 0.273 0.000 1.969 141 A HA -0.218 4.103 4.320 0.002 0.000 0.218 141 A C 1.767 179.533 177.584 0.303 0.000 1.169 141 A CA 1.924 54.200 52.037 0.397 0.000 0.635 141 A CB -1.018 18.203 19.000 0.369 0.000 0.810 141 A HN 0.614 nan 8.150 nan 0.000 0.445 142 H N -0.577 118.528 119.070 0.058 0.000 2.333 142 H HA -0.043 4.514 4.556 0.002 0.000 0.302 142 H C 1.889 177.184 175.328 -0.055 0.000 1.075 142 H CA 1.620 57.647 56.048 -0.036 0.000 1.348 142 H CB 0.166 29.890 29.762 -0.063 0.000 1.393 142 H HN 0.333 nan 8.280 nan 0.000 0.509 143 E N 0.365 120.721 120.200 0.260 0.000 2.152 143 E HA -0.108 4.243 4.350 0.002 0.000 0.192 143 E C 2.269 178.971 176.600 0.170 0.000 0.983 143 E CA 0.454 57.008 56.400 0.257 0.000 0.818 143 E CB -0.319 29.551 29.700 0.284 0.000 0.758 143 E HN 0.419 nan 8.360 nan 0.000 0.467 144 L N 0.847 122.151 121.223 0.136 0.000 2.083 144 L HA -0.003 4.338 4.340 0.002 0.000 0.209 144 L C 2.067 178.924 176.870 -0.022 0.000 1.083 144 L CA 2.126 56.952 54.840 -0.023 0.000 0.752 144 L CB -0.903 41.137 42.059 -0.031 0.000 0.899 144 L HN 0.110 nan 8.230 nan 0.000 0.433 145 G N -1.593 107.245 108.800 0.063 0.000 2.446 145 G HA2 -0.297 3.664 3.960 0.002 0.000 0.217 145 G HA3 -0.297 3.664 3.960 0.002 0.000 0.217 145 G C 1.477 176.306 174.900 -0.118 0.000 1.168 145 G CA 0.910 45.992 45.100 -0.030 0.000 0.771 145 G HN 0.526 nan 8.290 nan 0.000 0.551 146 H N 0.252 119.268 119.070 -0.089 0.000 2.387 146 H HA -0.050 4.506 4.556 0.001 0.000 0.299 146 H C 2.426 177.680 175.328 -0.124 0.000 1.099 146 H CA 1.162 57.140 56.048 -0.117 0.000 1.315 146 H CB -0.429 29.290 29.762 -0.072 0.000 1.380 146 H HN 0.382 nan 8.280 nan 0.000 0.513 147 N N 0.586 119.316 118.700 0.049 0.000 2.381 147 N HA -0.090 4.651 4.740 0.002 0.000 0.182 147 N C 0.962 176.356 175.510 -0.193 0.000 1.025 147 N CA 0.198 53.249 53.050 0.002 0.000 0.888 147 N CB 0.079 38.593 38.487 0.044 0.000 0.965 147 N HN 0.258 nan 8.380 nan 0.000 0.438 148 L N 0.239 121.292 121.223 -0.283 0.000 2.688 148 L HA 0.190 4.531 4.340 0.002 0.000 0.234 148 L C 1.038 177.330 176.870 -0.963 0.000 1.192 148 L CA -0.013 54.513 54.840 -0.523 0.000 0.984 148 L CB 0.049 42.013 42.059 -0.158 0.000 1.232 148 L HN 0.164 nan 8.230 nan 0.000 0.465 149 G N 0.576 108.924 108.800 -0.753 0.000 2.160 149 G HA2 -0.252 3.709 3.960 0.002 0.000 0.251 149 G HA3 -0.252 3.709 3.960 0.002 0.000 0.251 149 G C 0.188 174.978 174.900 -0.184 0.000 1.008 149 G CA -0.145 44.646 45.100 -0.516 0.000 0.724 149 G HN 0.215 nan 8.290 nan 0.000 0.514 150 I N 1.024 121.520 120.570 -0.124 0.000 2.353 150 I HA 0.436 4.607 4.170 0.002 0.000 0.293 150 I C 0.309 176.444 176.117 0.030 0.000 0.992 150 I CA -1.045 60.229 61.300 -0.043 0.000 1.268 150 I CB 0.928 38.874 38.000 -0.090 0.000 1.387 150 I HN 0.049 nan 8.210 nan 0.000 0.478 151 D N 3.563 123.989 120.400 0.044 0.000 2.440 151 D HA 0.325 4.966 4.640 0.002 0.000 0.258 151 D C -0.108 176.264 176.300 0.120 0.000 1.092 151 D CA -0.503 53.535 54.000 0.064 0.000 1.016 151 D CB 0.506 41.323 40.800 0.029 0.000 1.141 151 D HN 0.442 nan 8.370 nan 0.000 0.552 152 H N 0.371 119.517 119.070 0.128 0.000 2.897 152 H HA 0.031 4.588 4.556 0.001 0.000 0.347 152 H C -0.240 175.125 175.328 0.061 0.000 1.068 152 H CA -0.432 55.675 56.048 0.098 0.000 1.426 152 H CB 0.579 30.419 29.762 0.131 0.000 1.410 152 H HN 0.251 nan 8.280 nan 0.000 0.597 153 D N 1.764 122.265 120.400 0.168 0.000 2.423 153 D HA -0.005 4.636 4.640 0.002 0.000 0.238 153 D C 0.290 176.638 176.300 0.081 0.000 1.142 153 D CA 0.383 54.440 54.000 0.095 0.000 0.884 153 D CB 0.852 41.686 40.800 0.056 0.000 1.199 153 D HN 0.574 nan 8.370 nan 0.000 0.438 154 T N -2.229 112.362 114.554 0.063 0.000 2.912 154 T HA 0.514 4.864 4.350 0.002 0.000 0.288 154 T C 1.562 176.281 174.700 0.032 0.000 1.030 154 T CA -0.471 61.658 62.100 0.049 0.000 1.020 154 T CB 1.722 70.620 68.868 0.049 0.000 1.056 154 T HN 0.265 nan 8.240 nan 0.000 0.480 155 G N 1.741 110.555 108.800 0.023 0.000 2.803 155 G HA2 -0.379 3.582 3.960 0.002 0.000 0.227 155 G HA3 -0.379 3.582 3.960 0.002 0.000 0.227 155 G C 1.622 176.531 174.900 0.015 0.000 1.129 155 G CA 1.785 46.894 45.100 0.015 0.000 0.755 155 G HN 1.130 nan 8.290 nan 0.000 0.634 156 S N -0.652 115.060 115.700 0.020 0.000 2.447 156 S HA -0.016 4.455 4.470 0.002 0.000 0.233 156 S C 1.346 175.960 174.600 0.023 0.000 1.006 156 S CA 0.643 58.855 58.200 0.020 0.000 0.957 156 S CB -0.626 62.587 63.200 0.022 0.000 0.773 156 S HN 0.476 nan 8.310 nan 0.000 0.507 157 c N 3.135 121.751 118.600 0.027 0.000 2.656 157 c HA 0.694 5.265 4.570 0.002 0.000 0.391 157 c C 1.059 175.162 174.090 0.022 0.000 1.300 157 c CA -0.705 55.642 56.329 0.031 0.000 2.302 157 c CB 0.100 42.635 42.510 0.041 0.000 2.655 157 c HN 0.672 nan 8.230 nan 0.000 0.656 158 S N 0.190 115.905 115.700 0.024 0.000 2.579 158 S HA 0.849 5.320 4.470 0.002 0.000 0.272 158 S C -0.840 173.769 174.600 0.015 0.000 1.141 158 S CA -0.714 57.494 58.200 0.014 0.000 0.843 158 S CB 0.910 64.118 63.200 0.013 0.000 1.122 158 S HN 1.193 nan 8.310 nan 0.000 0.468 159 c N -0.464 118.136 118.600 -0.001 0.000 3.080 159 c HA 0.939 5.510 4.570 0.002 0.000 0.307 159 c C 1.324 175.406 174.090 -0.013 0.000 1.311 159 c CA -0.230 56.096 56.329 -0.006 0.000 1.533 159 c CB 0.712 43.204 42.510 -0.030 0.000 1.970 159 c HN 1.217 nan 8.230 nan 0.000 0.467 160 G N -0.461 108.333 108.800 -0.010 0.000 3.181 160 G HA2 0.526 4.487 3.960 0.002 0.000 0.219 160 G HA3 0.526 4.487 3.960 0.002 0.000 0.219 160 G C 0.308 175.191 174.900 -0.029 0.000 1.182 160 G CA 0.810 45.903 45.100 -0.011 0.000 0.791 160 G HN 1.428 nan 8.290 nan 0.000 0.537 161 A N -0.581 122.207 122.820 -0.053 0.000 2.486 161 A HA 0.679 5.000 4.320 0.002 0.000 0.289 161 A C 0.945 178.455 177.584 -0.124 0.000 1.176 161 A CA -0.640 51.345 52.037 -0.087 0.000 0.757 161 A CB 0.942 19.881 19.000 -0.102 0.000 1.337 161 A HN 0.022 nan 8.150 nan 0.000 0.423 162 K N -0.152 120.149 120.400 -0.164 0.000 2.442 162 K HA 0.001 4.322 4.320 0.002 0.000 0.199 162 K C 0.266 176.737 176.600 -0.214 0.000 1.044 162 K CA 1.508 57.690 56.287 -0.175 0.000 0.941 162 K CB -0.066 32.328 32.500 -0.176 0.000 0.759 162 K HN 0.509 nan 8.250 nan 0.000 0.472 163 S N -0.747 114.791 115.700 -0.270 0.000 2.578 163 S HA 0.234 4.704 4.470 0.002 0.000 0.285 163 S C -1.269 173.251 174.600 -0.133 0.000 1.126 163 S CA -1.085 56.992 58.200 -0.205 0.000 0.878 163 S CB 0.794 63.836 63.200 -0.263 0.000 1.091 163 S HN 0.201 nan 8.310 nan 0.000 0.450 164 c N 4.315 122.879 118.600 -0.059 0.000 2.370 164 c HA 0.543 5.114 4.570 0.002 0.000 0.354 164 c C 2.310 176.351 174.090 -0.081 0.000 1.218 164 c CA -0.763 55.520 56.329 -0.076 0.000 2.154 164 c CB -0.410 42.072 42.510 -0.048 0.000 2.391 164 c HN 0.962 nan 8.230 nan 0.000 0.540 165 I N 1.413 121.809 120.570 -0.290 0.000 2.264 165 I HA -0.177 3.994 4.170 0.002 0.000 0.248 165 I C 1.752 177.801 176.117 -0.113 0.000 1.111 165 I CA 1.570 62.628 61.300 -0.402 0.000 1.382 165 I CB -0.100 37.252 38.000 -1.080 0.000 1.060 165 I HN 0.616 nan 8.210 nan 0.000 0.418 166 M N 0.738 120.303 119.600 -0.058 0.000 2.571 166 M HA 0.255 4.736 4.480 0.002 0.000 0.235 166 M C 0.673 177.025 176.300 0.086 0.000 1.216 166 M CA -0.436 54.872 55.300 0.013 0.000 0.979 166 M CB -1.342 31.267 32.600 0.015 0.000 1.616 166 M HN 0.041 nan 8.290 nan 0.000 0.469 167 A N 0.243 123.089 122.820 0.043 0.000 2.498 167 A HA 0.247 4.568 4.320 0.002 0.000 0.239 167 A C 1.426 178.929 177.584 -0.135 0.000 1.068 167 A CA 0.167 52.188 52.037 -0.027 0.000 0.766 167 A CB 0.285 19.265 19.000 -0.033 0.000 1.003 167 A HN 0.502 nan 8.150 nan 0.000 0.497 168 S N 0.018 115.562 115.700 -0.261 0.000 2.387 168 S HA -0.071 4.400 4.470 0.002 0.000 0.230 168 S C 0.899 175.299 174.600 -0.334 0.000 1.035 168 S CA 1.538 59.428 58.200 -0.517 0.000 1.014 168 S CB -0.712 62.337 63.200 -0.251 0.000 0.836 168 S HN 1.322 nan 8.310 nan 0.000 0.466 169 V N -0.352 119.441 119.914 -0.202 0.000 2.656 169 V HA 0.678 4.799 4.120 0.002 0.000 0.307 169 V C -0.486 175.510 176.094 -0.163 0.000 1.051 169 V CA -1.549 60.648 62.300 -0.173 0.000 0.893 169 V CB 1.444 33.190 31.823 -0.129 0.000 0.999 169 V HN 0.127 nan 8.190 nan 0.000 0.426 170 L N 3.442 124.547 121.223 -0.196 0.000 2.499 170 L HA 0.487 4.828 4.340 0.002 0.000 0.273 170 L C 0.517 177.296 176.870 -0.152 0.000 1.195 170 L CA 1.153 55.884 54.840 -0.182 0.000 0.882 170 L CB 1.012 42.917 42.059 -0.256 0.000 1.133 170 L HN 1.047 nan 8.230 nan 0.000 0.483 171 S N 5.153 120.807 115.700 -0.077 0.000 2.566 171 S HA 0.428 4.899 4.470 0.002 0.000 0.324 171 S C -0.407 174.141 174.600 -0.085 0.000 1.081 171 S CA -0.839 57.306 58.200 -0.092 0.000 1.105 171 S CB 0.302 63.468 63.200 -0.057 0.000 0.981 171 S HN 0.661 nan 8.310 nan 0.000 0.464 172 K N 4.133 124.349 120.400 -0.307 0.000 2.278 172 K HA 0.319 4.640 4.320 0.002 0.000 0.289 172 K C 0.299 176.824 176.600 -0.125 0.000 1.080 172 K CA -0.298 55.641 56.287 -0.579 0.000 0.934 172 K CB 0.240 31.993 32.500 -1.245 0.000 1.093 172 K HN 0.532 nan 8.250 nan 0.000 0.459 173 V N -0.291 119.748 119.914 0.209 0.000 3.204 173 V HA 0.368 4.489 4.120 0.002 0.000 0.308 173 V C 0.593 176.885 176.094 0.330 0.000 1.324 173 V CA -0.984 61.395 62.300 0.131 0.000 1.042 173 V CB 0.961 32.683 31.823 -0.168 0.000 1.167 173 V HN 0.595 nan 8.190 nan 0.000 0.478 174 L N 0.615 121.889 121.223 0.086 0.000 2.470 174 L HA 0.389 4.730 4.340 0.002 0.000 0.219 174 L C 0.919 177.822 176.870 0.055 0.000 1.071 174 L CA 1.019 55.930 54.840 0.118 0.000 0.850 174 L CB 0.714 42.811 42.059 0.063 0.000 1.040 174 L HN 0.968 nan 8.230 nan 0.000 0.475 175 S N -1.762 113.835 115.700 -0.172 0.000 2.521 175 S HA 0.640 5.111 4.470 0.002 0.000 0.295 175 S C -1.125 173.205 174.600 -0.451 0.000 1.098 175 S CA -0.609 57.513 58.200 -0.130 0.000 0.999 175 S CB 1.549 64.707 63.200 -0.071 0.000 1.034 175 S HN 0.024 nan 8.310 nan 0.000 0.483 176 Y N 0.265 120.559 120.300 -0.009 0.000 2.605 176 Y HA 0.811 5.362 4.550 0.002 0.000 0.343 176 Y C 0.153 175.902 175.900 -0.252 0.000 1.036 176 Y CA -0.778 57.189 58.100 -0.221 0.000 1.065 176 Y CB 2.050 40.202 38.460 -0.515 0.000 1.288 176 Y HN 0.949 nan 8.280 nan 0.000 0.481 177 E N 0.290 120.365 120.200 -0.210 0.000 2.396 177 E HA 0.350 4.701 4.350 0.002 0.000 0.280 177 E C -2.086 174.339 176.600 -0.292 0.000 1.065 177 E CA -0.674 55.604 56.400 -0.204 0.000 0.831 177 E CB 1.273 30.939 29.700 -0.056 0.000 1.272 177 E HN 0.401 nan 8.360 nan 0.000 0.443 178 F N 1.939 121.796 119.950 -0.155 0.000 2.412 178 F HA 0.215 4.743 4.527 0.001 0.000 0.348 178 F C 1.208 176.959 175.800 -0.082 0.000 1.102 178 F CA 0.064 57.967 58.000 -0.162 0.000 1.196 178 F CB 1.343 40.205 39.000 -0.230 0.000 1.144 178 F HN 0.419 nan 8.300 nan 0.000 0.541 179 S N 1.284 117.067 115.700 0.137 0.000 2.626 179 S HA 0.038 4.509 4.470 0.002 0.000 0.257 179 S C 1.012 175.673 174.600 0.102 0.000 1.288 179 S CA -0.107 58.145 58.200 0.087 0.000 0.980 179 S CB 0.602 63.841 63.200 0.065 0.000 0.975 179 S HN 0.659 nan 8.310 nan 0.000 0.577 180 D N -0.226 120.222 120.400 0.080 0.000 2.183 180 D HA -0.081 4.560 4.640 0.002 0.000 0.203 180 D C 1.896 178.251 176.300 0.091 0.000 0.969 180 D CA 0.935 54.987 54.000 0.086 0.000 0.842 180 D CB -1.311 39.528 40.800 0.066 0.000 0.957 180 D HN 0.483 nan 8.370 nan 0.000 0.484 181 c N 0.331 118.979 118.600 0.080 0.000 2.446 181 c HA -0.009 4.562 4.570 0.002 0.000 0.277 181 c C 3.043 177.184 174.090 0.086 0.000 1.275 181 c CA 0.972 57.348 56.329 0.079 0.000 1.727 181 c CB -1.059 41.493 42.510 0.070 0.000 2.010 181 c HN 0.359 nan 8.230 nan 0.000 0.486 182 S N 0.288 116.039 115.700 0.085 0.000 2.368 182 S HA -0.218 4.253 4.470 0.002 0.000 0.225 182 S C 1.886 176.500 174.600 0.024 0.000 1.030 182 S CA 1.346 59.576 58.200 0.049 0.000 0.999 182 S CB -0.372 62.892 63.200 0.107 0.000 0.844 182 S HN 0.685 nan 8.310 nan 0.000 0.459 183 Q N 0.791 120.633 119.800 0.070 0.000 2.124 183 Q HA -0.057 4.284 4.340 0.002 0.000 0.202 183 Q C 1.806 177.995 176.000 0.316 0.000 0.977 183 Q CA 1.004 56.914 55.803 0.178 0.000 0.850 183 Q CB -0.158 28.727 28.738 0.244 0.000 0.901 183 Q HN 0.449 nan 8.270 nan 0.000 0.429 184 N N 0.564 119.385 118.700 0.202 0.000 2.142 184 N HA -0.139 4.602 4.740 0.002 0.000 0.186 184 N C 1.644 177.251 175.510 0.162 0.000 1.023 184 N CA 1.094 54.245 53.050 0.168 0.000 0.852 184 N CB -0.120 38.431 38.487 0.107 0.000 0.998 184 N HN 0.324 nan 8.380 nan 0.000 0.424 185 Q N -0.538 119.347 119.800 0.141 0.000 2.167 185 Q HA -0.150 4.191 4.340 0.002 0.000 0.202 185 Q C 1.678 177.784 176.000 0.176 0.000 0.970 185 Q CA 1.018 56.900 55.803 0.131 0.000 0.855 185 Q CB -0.174 28.618 28.738 0.091 0.000 0.911 185 Q HN 0.441 nan 8.270 nan 0.000 0.438 186 Y N 1.670 122.001 120.300 0.051 0.000 2.163 186 Y HA -0.221 4.330 4.550 0.002 0.000 0.288 186 Y C 2.177 178.200 175.900 0.205 0.000 1.136 186 Y CA 1.873 60.003 58.100 0.051 0.000 1.147 186 Y CB -0.197 38.178 38.460 -0.143 0.000 0.987 186 Y HN 0.109 nan 8.280 nan 0.000 0.509 187 E N -0.847 119.466 120.200 0.189 0.000 2.085 187 E HA -0.208 4.143 4.350 0.002 0.000 0.194 187 E C 1.880 178.503 176.600 0.037 0.000 0.994 187 E CA 2.003 58.493 56.400 0.151 0.000 0.801 187 E CB -0.213 29.628 29.700 0.234 0.000 0.743 187 E HN 0.488 nan 8.360 nan 0.000 0.453 188 T N -0.155 114.451 114.554 0.087 0.000 2.821 188 T HA -0.177 4.174 4.350 0.002 0.000 0.267 188 T C 1.369 176.141 174.700 0.120 0.000 1.046 188 T CA 1.322 63.474 62.100 0.087 0.000 1.139 188 T CB -0.448 68.485 68.868 0.108 0.000 0.871 188 T HN 0.362 nan 8.240 nan 0.000 0.454 189 Y N 1.588 121.892 120.300 0.006 0.000 2.200 189 Y HA 0.007 4.558 4.550 0.002 0.000 0.290 189 Y C 1.944 177.858 175.900 0.023 0.000 1.137 189 Y CA 0.922 59.045 58.100 0.038 0.000 1.163 189 Y CB -0.467 37.966 38.460 -0.045 0.000 0.988 189 Y HN 0.114 nan 8.280 nan 0.000 0.518 190 L N -0.891 120.239 121.223 -0.156 0.000 1.994 190 L HA -0.267 4.074 4.340 0.002 0.000 0.208 190 L C 2.360 179.136 176.870 -0.158 0.000 1.071 190 L CA 2.049 56.753 54.840 -0.228 0.000 0.745 190 L CB -1.080 40.835 42.059 -0.240 0.000 0.892 190 L HN 0.182 nan 8.230 nan 0.000 0.431 191 T N -0.583 113.914 114.554 -0.096 0.000 2.720 191 T HA -0.206 4.145 4.350 0.002 0.000 0.268 191 T C 1.589 176.236 174.700 -0.089 0.000 1.037 191 T CA 1.883 63.941 62.100 -0.070 0.000 1.144 191 T CB -0.341 68.504 68.868 -0.038 0.000 0.864 191 T HN 0.424 nan 8.240 nan 0.000 0.444 192 N N -0.982 117.666 118.700 -0.086 0.000 2.395 192 N HA 0.013 4.754 4.740 0.002 0.000 0.175 192 N C 1.427 176.706 175.510 -0.384 0.000 1.029 192 N CA 0.511 53.456 53.050 -0.174 0.000 0.897 192 N CB 0.225 38.649 38.487 -0.105 0.000 0.991 192 N HN 0.438 nan 8.380 nan 0.000 0.441 193 H N -0.733 118.144 119.070 -0.323 0.000 2.657 193 H HA 0.198 4.756 4.556 0.002 0.000 0.262 193 H C -0.198 174.946 175.328 -0.306 0.000 0.965 193 H CA -0.252 55.586 56.048 -0.349 0.000 1.184 193 H CB 0.191 29.593 29.762 -0.601 0.000 1.443 193 H HN -0.066 nan 8.280 nan 0.000 0.462 194 N N 1.741 120.304 118.700 -0.229 0.000 2.637 194 N HA -0.113 4.628 4.740 0.002 0.000 0.287 194 N C -2.820 172.641 175.510 -0.082 0.000 1.130 194 N CA -0.131 52.830 53.050 -0.148 0.000 0.764 194 N CB -0.342 38.090 38.487 -0.091 0.000 0.935 194 N HN 0.164 nan 8.380 nan 0.000 0.558 195 P HA 0.001 nan 4.420 nan 0.000 0.262 195 P C 0.522 177.845 177.300 0.038 0.000 1.199 195 P CA -0.048 63.069 63.100 0.027 0.000 0.763 195 P CB 0.696 32.467 31.700 0.117 0.000 0.790 196 Q N 1.883 121.700 119.800 0.030 0.000 2.230 196 Q HA -0.097 4.244 4.340 0.002 0.000 0.202 196 Q C 1.907 177.934 176.000 0.045 0.000 0.963 196 Q CA 1.227 57.049 55.803 0.031 0.000 0.866 196 Q CB -1.005 27.742 28.738 0.016 0.000 0.931 196 Q HN 0.676 nan 8.270 nan 0.000 0.452 197 c N 0.034 118.663 118.600 0.049 0.000 2.422 197 c HA 0.020 4.591 4.570 0.002 0.000 0.286 197 c C 2.170 176.308 174.090 0.079 0.000 1.412 197 c CA 0.191 56.550 56.329 0.050 0.000 1.786 197 c CB -1.378 41.156 42.510 0.039 0.000 1.835 197 c HN 0.537 nan 8.230 nan 0.000 0.533 198 I N -2.109 118.522 120.570 0.103 0.000 3.956 198 I HA 0.399 4.570 4.170 0.002 0.000 0.333 198 I C 0.421 176.643 176.117 0.176 0.000 1.302 198 I CA -0.195 61.190 61.300 0.142 0.000 1.122 198 I CB -0.230 37.855 38.000 0.141 0.000 1.013 198 I HN 0.251 nan 8.210 nan 0.000 0.405 199 L N 2.117 123.420 121.223 0.133 0.000 2.325 199 L HA 0.482 4.823 4.340 0.002 0.000 0.278 199 L C -0.727 176.206 176.870 0.106 0.000 1.023 199 L CA -0.419 54.501 54.840 0.134 0.000 0.811 199 L CB 1.770 43.878 42.059 0.083 0.000 1.249 199 L HN 0.237 nan 8.230 nan 0.000 0.431 200 N N 3.811 122.578 118.700 0.112 0.000 2.419 200 N HA 0.208 4.949 4.740 0.002 0.000 0.264 200 N C -0.727 174.803 175.510 0.034 0.000 1.031 200 N CA -0.736 52.334 53.050 0.033 0.000 0.951 200 N CB 1.144 39.623 38.487 -0.013 0.000 1.101 200 N HN 0.428 nan 8.380 nan 0.000 0.488 201 K N 2.190 122.598 120.400 0.014 0.000 2.399 201 K HA 0.531 4.852 4.320 0.002 0.000 0.247 201 K C -1.460 175.143 176.600 0.006 0.000 1.036 201 K CA -0.982 55.313 56.287 0.013 0.000 0.977 201 K CB -0.384 32.120 32.500 0.007 0.000 1.272 201 K HN 0.535 nan 8.250 nan 0.000 0.501 202 P HA 0.000 nan 4.420 nan 0.000 0.216 202 P CA 0.000 63.102 63.100 0.003 0.000 0.800 202 P CB 0.000 31.704 31.700 0.007 0.000 0.726