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 2fhe_1_A DATA FIRST_RESID 1 DATA SEQUENCE PAKLGYWKIR GLQQPVRLLL EYLGEKYEEQ IYERDDGEKW FSKKFELGLD DATA SEQUENCE LPNLPYYIDD KCKLTQSLAI LRYIADKHGM IGTTSEERAR VSMIEGAAVD DATA SEQUENCE LRQGISRISY QPKFEQLKEG YLKDLPTTMK MWSDFLGKNP YLRGTSVSHV DATA SEQUENCE DFMVYEALDA IRYLEPHCLD HFPNLQQFMS RIEALPSIKA YMESNRFIKW DATA SEQUENCE PLNGWHAQFG GGDAPP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.302 177.300 0.004 0.000 1.155 1 P CA 0.000 63.114 63.100 0.024 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 A N 2.568 125.390 122.820 0.005 0.000 2.386 2 A HA 0.575 4.930 4.320 0.058 0.000 0.248 2 A C -0.018 177.497 177.584 -0.115 0.000 1.082 2 A CA -0.308 51.633 52.037 -0.160 0.000 0.789 2 A CB 0.349 19.143 19.000 -0.344 0.000 1.025 2 A HN 0.395 nan 8.150 nan 0.000 0.490 3 K N 1.855 122.145 120.400 -0.183 0.000 2.206 3 K HA 0.543 4.898 4.320 0.058 0.000 0.264 3 K C -1.260 175.304 176.600 -0.059 0.000 0.967 3 K CA -0.159 56.101 56.287 -0.045 0.000 0.844 3 K CB 1.608 34.128 32.500 0.033 0.000 1.099 3 K HN 0.581 nan 8.250 nan 0.000 0.441 4 L N 1.383 122.594 121.223 -0.020 0.000 2.346 4 L HA 0.523 4.898 4.340 0.058 0.000 0.276 4 L C 0.314 177.014 176.870 -0.283 0.000 1.006 4 L CA -0.855 53.925 54.840 -0.101 0.000 0.817 4 L CB 2.127 44.174 42.059 -0.020 0.000 1.272 4 L HN 0.740 nan 8.230 nan 0.000 0.421 5 G N 1.721 110.068 108.800 -0.755 0.000 2.530 5 G HA2 0.612 4.607 3.960 0.058 0.000 0.316 5 G HA3 0.612 4.607 3.960 0.058 0.000 0.316 5 G C -2.056 172.519 174.900 -0.540 0.000 1.298 5 G CA -0.188 44.331 45.100 -0.969 0.000 0.948 5 G HN 0.408 nan 8.290 nan 0.000 0.486 6 Y N 0.378 120.443 120.300 -0.392 0.000 2.774 6 Y HA 0.436 5.021 4.550 0.057 0.000 0.346 6 Y C -1.209 174.585 175.900 -0.177 0.000 1.222 6 Y CA -1.847 56.016 58.100 -0.396 0.000 1.088 6 Y CB 0.803 39.112 38.460 -0.252 0.000 1.354 6 Y HN 0.678 nan 8.280 nan 0.000 0.455 7 W N 3.194 124.051 121.300 -0.738 0.000 2.079 7 W HA 0.339 5.034 4.660 0.060 0.000 0.354 7 W C 0.576 177.004 176.519 -0.151 0.000 1.302 7 W CA -0.325 56.808 57.345 -0.353 0.000 1.281 7 W CB 0.459 29.559 29.460 -0.600 0.000 1.165 7 W HN 0.311 nan 8.180 nan 0.000 0.603 8 K N 3.275 123.912 120.400 0.394 0.000 3.006 8 K HA 0.146 4.501 4.320 0.058 0.000 0.265 8 K C -0.621 175.984 176.600 0.009 0.000 1.279 8 K CA 0.013 56.455 56.287 0.259 0.000 1.229 8 K CB -1.123 31.610 32.500 0.389 0.000 1.555 8 K HN 0.435 nan 8.250 nan 0.000 0.300 9 I N -3.946 116.530 120.570 -0.156 0.000 3.264 9 I HA 0.381 4.586 4.170 0.058 0.000 0.315 9 I C 0.766 176.811 176.117 -0.121 0.000 1.154 9 I CA -1.256 59.834 61.300 -0.350 0.000 0.962 9 I CB 1.607 39.194 38.000 -0.688 0.000 1.265 9 I HN -0.120 nan 8.210 nan 0.000 0.463 10 R N 1.469 121.838 120.500 -0.218 0.000 2.051 10 R HA 0.198 4.573 4.340 0.058 0.000 0.225 10 R C 1.505 177.790 176.300 -0.025 0.000 1.155 10 R CA 1.220 57.241 56.100 -0.132 0.000 0.945 10 R CB -0.888 29.279 30.300 -0.221 0.000 0.840 10 R HN 1.045 nan 8.270 nan 0.000 0.432 11 G N 1.532 110.288 108.800 -0.072 0.000 2.684 11 G HA2 -0.361 3.634 3.960 0.058 0.000 0.342 11 G HA3 -0.361 3.634 3.960 0.058 0.000 0.342 11 G C 0.842 175.735 174.900 -0.012 0.000 1.316 11 G CA 0.903 46.017 45.100 0.023 0.000 0.994 11 G HN 0.319 nan 8.290 nan 0.000 0.541 12 L N 0.099 121.306 121.223 -0.027 0.000 2.395 12 L HA 0.103 4.478 4.340 0.058 0.000 0.218 12 L C 2.782 179.437 176.870 -0.358 0.000 1.130 12 L CA 1.524 56.260 54.840 -0.174 0.000 0.826 12 L CB -0.204 41.773 42.059 -0.136 0.000 0.941 12 L HN 0.587 nan 8.230 nan 0.000 0.451 13 Q N -0.106 119.322 119.800 -0.620 0.000 2.354 13 Q HA -0.156 4.219 4.340 0.058 0.000 0.203 13 Q C 2.043 177.908 176.000 -0.225 0.000 0.933 13 Q CA 0.706 56.186 55.803 -0.539 0.000 0.901 13 Q CB 0.185 28.449 28.738 -0.791 0.000 1.007 13 Q HN 0.246 nan 8.270 nan 0.000 0.495 14 Q N 0.420 120.148 119.800 -0.120 0.000 2.077 14 Q HA -0.123 4.252 4.340 0.058 0.000 0.206 14 Q C -1.007 174.998 176.000 0.010 0.000 0.989 14 Q CA 2.367 58.165 55.803 -0.010 0.000 0.853 14 Q CB -0.955 27.802 28.738 0.032 0.000 0.907 14 Q HN 0.355 nan 8.270 nan 0.000 0.418 15 P HA -0.123 nan 4.420 nan 0.000 0.220 15 P C 1.027 178.299 177.300 -0.046 0.000 1.148 15 P CA 1.035 64.167 63.100 0.054 0.000 0.803 15 P CB 0.029 31.785 31.700 0.094 0.000 0.782 16 V N -0.171 119.680 119.914 -0.106 0.000 2.379 16 V HA -0.187 3.968 4.120 0.058 0.000 0.245 16 V C 2.456 178.384 176.094 -0.278 0.000 1.044 16 V CA 1.665 63.863 62.300 -0.170 0.000 1.036 16 V CB -0.936 30.778 31.823 -0.181 0.000 0.664 16 V HN 0.054 nan 8.190 nan 0.000 0.453 17 R N -0.144 120.204 120.500 -0.255 0.000 2.073 17 R HA -0.102 4.273 4.340 0.058 0.000 0.234 17 R C 2.313 178.351 176.300 -0.437 0.000 1.134 17 R CA 1.455 57.358 56.100 -0.328 0.000 0.952 17 R CB -0.506 29.754 30.300 -0.067 0.000 0.850 17 R HN 0.394 nan 8.270 nan 0.000 0.433 18 L N 0.403 121.420 121.223 -0.343 0.000 2.042 18 L HA -0.212 4.163 4.340 0.058 0.000 0.210 18 L C 2.443 178.803 176.870 -0.850 0.000 1.076 18 L CA 0.861 55.368 54.840 -0.555 0.000 0.749 18 L CB -0.456 41.289 42.059 -0.523 0.000 0.893 18 L HN 0.193 nan 8.230 nan 0.000 0.432 19 L N -0.299 120.509 121.223 -0.691 0.000 2.046 19 L HA -0.188 4.188 4.340 0.058 0.000 0.208 19 L C 2.327 179.010 176.870 -0.311 0.000 1.077 19 L CA 1.616 56.188 54.840 -0.445 0.000 0.747 19 L CB -0.345 41.638 42.059 -0.127 0.000 0.896 19 L HN 0.094 nan 8.230 nan 0.000 0.432 20 L N -0.689 120.312 121.223 -0.370 0.000 2.046 20 L HA -0.182 4.193 4.340 0.058 0.000 0.208 20 L C 2.583 179.311 176.870 -0.238 0.000 1.077 20 L CA 1.157 55.789 54.840 -0.346 0.000 0.747 20 L CB -0.645 41.025 42.059 -0.648 0.000 0.896 20 L HN 0.325 nan 8.230 nan 0.000 0.432 21 E N -0.821 119.196 120.200 -0.305 0.000 2.152 21 E HA -0.227 4.158 4.350 0.058 0.000 0.192 21 E C 1.927 178.427 176.600 -0.166 0.000 0.983 21 E CA 1.049 57.304 56.400 -0.242 0.000 0.818 21 E CB -0.190 29.234 29.700 -0.460 0.000 0.758 21 E HN 0.497 nan 8.360 nan 0.000 0.467 22 Y N 1.766 121.887 120.300 -0.298 0.000 2.163 22 Y HA -0.137 4.449 4.550 0.059 0.000 0.288 22 Y C 1.937 177.762 175.900 -0.125 0.000 1.136 22 Y CA 1.317 59.311 58.100 -0.177 0.000 1.147 22 Y CB -0.093 38.293 38.460 -0.122 0.000 0.987 22 Y HN -0.041 nan 8.280 nan 0.000 0.509 23 L N -1.142 119.896 121.223 -0.308 0.000 2.611 23 L HA 0.510 4.885 4.340 0.058 0.000 0.229 23 L C 1.437 178.174 176.870 -0.221 0.000 1.137 23 L CA 0.497 55.109 54.840 -0.380 0.000 0.901 23 L CB -0.577 41.131 42.059 -0.586 0.000 1.098 23 L HN 0.215 nan 8.230 nan 0.000 0.456 24 G N 0.044 108.742 108.800 -0.171 0.000 2.246 24 G HA2 -0.326 3.669 3.960 0.058 0.000 0.273 24 G HA3 -0.326 3.669 3.960 0.058 0.000 0.273 24 G C -0.005 174.889 174.900 -0.009 0.000 1.055 24 G CA 0.375 45.428 45.100 -0.077 0.000 0.851 24 G HN 0.472 nan 8.290 nan 0.000 0.500 25 E N 0.172 120.376 120.200 0.006 0.000 2.289 25 E HA 0.499 4.884 4.350 0.058 0.000 0.278 25 E C 0.620 177.325 176.600 0.176 0.000 1.032 25 E CA -0.430 56.020 56.400 0.083 0.000 0.854 25 E CB 0.476 30.211 29.700 0.059 0.000 1.046 25 E HN 0.276 nan 8.360 nan 0.000 0.409 26 K N 3.614 124.095 120.400 0.135 0.000 2.297 26 K HA 0.221 4.576 4.320 0.058 0.000 0.286 26 K C -1.113 175.595 176.600 0.180 0.000 1.053 26 K CA -0.349 55.997 56.287 0.098 0.000 0.940 26 K CB 0.340 32.858 32.500 0.030 0.000 1.019 26 K HN 0.494 nan 8.250 nan 0.000 0.475 27 Y N -0.181 120.105 120.300 -0.024 0.000 2.597 27 Y HA 0.483 5.067 4.550 0.058 0.000 0.340 27 Y C -1.312 174.569 175.900 -0.033 0.000 1.097 27 Y CA -1.545 56.537 58.100 -0.031 0.000 1.037 27 Y CB 1.216 39.661 38.460 -0.025 0.000 1.305 27 Y HN 0.442 nan 8.280 nan 0.000 0.463 28 E N 1.100 121.314 120.200 0.024 0.000 2.176 28 E HA 0.344 4.729 4.350 0.058 0.000 0.267 28 E C -1.627 175.007 176.600 0.056 0.000 0.893 28 E CA -0.509 55.865 56.400 -0.044 0.000 0.761 28 E CB 1.544 31.225 29.700 -0.031 0.000 1.133 28 E HN 0.685 nan 8.360 nan 0.000 0.409 29 E N 3.358 123.580 120.200 0.036 0.000 2.146 29 E HA 0.149 4.534 4.350 0.058 0.000 0.282 29 E C -0.884 175.702 176.600 -0.023 0.000 0.989 29 E CA -0.567 55.871 56.400 0.063 0.000 0.799 29 E CB 1.186 30.958 29.700 0.119 0.000 1.088 29 E HN 0.442 nan 8.360 nan 0.000 0.397 30 Q N 3.474 123.233 119.800 -0.068 0.000 2.456 30 Q HA 0.229 4.604 4.340 0.058 0.000 0.234 30 Q C -0.575 175.259 176.000 -0.277 0.000 1.061 30 Q CA -0.318 55.391 55.803 -0.157 0.000 0.896 30 Q CB 0.509 29.199 28.738 -0.079 0.000 1.233 30 Q HN 0.397 nan 8.270 nan 0.000 0.506 31 I N 3.386 123.816 120.570 -0.233 0.000 2.441 31 I HA 0.083 4.288 4.170 0.058 0.000 0.287 31 I C -0.390 175.543 176.117 -0.307 0.000 1.049 31 I CA -0.272 60.932 61.300 -0.160 0.000 1.381 31 I CB 0.238 38.223 38.000 -0.024 0.000 1.409 31 I HN 0.529 nan 8.210 nan 0.000 0.523 32 Y N 5.018 125.305 120.300 -0.021 0.000 2.342 32 Y HA 0.246 4.830 4.550 0.058 0.000 0.338 32 Y C 0.919 177.006 175.900 0.311 0.000 0.965 32 Y CA -0.670 57.450 58.100 0.033 0.000 1.159 32 Y CB 0.928 39.189 38.460 -0.332 0.000 1.157 32 Y HN 0.482 nan 8.280 nan 0.000 0.486 33 E N 2.179 122.565 120.200 0.309 0.000 2.397 33 E HA 0.072 4.457 4.350 0.058 0.000 0.254 33 E C 1.130 177.710 176.600 -0.032 0.000 1.231 33 E CA -0.415 56.094 56.400 0.182 0.000 0.954 33 E CB 0.673 30.396 29.700 0.039 0.000 1.024 33 E HN 0.665 nan 8.360 nan 0.000 0.481 34 R N 0.660 120.730 120.500 -0.716 0.000 2.139 34 R HA -0.162 4.213 4.340 0.058 0.000 0.243 34 R C 0.101 176.090 176.300 -0.519 0.000 1.145 34 R CA 1.597 56.879 56.100 -1.364 0.000 0.976 34 R CB 0.133 29.505 30.300 -1.547 0.000 0.866 34 R HN 0.421 nan 8.270 nan 0.000 0.449 35 D N -0.134 120.128 120.400 -0.230 0.000 2.463 35 D HA 0.037 4.712 4.640 0.058 0.000 0.224 35 D C -0.295 176.058 176.300 0.088 0.000 1.174 35 D CA -0.024 53.936 54.000 -0.067 0.000 0.829 35 D CB 0.652 41.409 40.800 -0.071 0.000 0.993 35 D HN 0.144 nan 8.370 nan 0.000 0.497 36 D N 0.396 120.930 120.400 0.224 0.000 2.368 36 D HA 0.058 4.733 4.640 0.058 0.000 0.218 36 D C 2.082 178.667 176.300 0.476 0.000 1.112 36 D CA -0.037 54.172 54.000 0.348 0.000 0.834 36 D CB 0.391 41.444 40.800 0.422 0.000 0.953 36 D HN 0.201 nan 8.370 nan 0.000 0.505 37 G N 1.143 110.244 108.800 0.501 0.000 2.529 37 G HA2 -0.300 3.695 3.960 0.058 0.000 0.219 37 G HA3 -0.300 3.695 3.960 0.058 0.000 0.219 37 G C 1.467 176.724 174.900 0.595 0.000 1.177 37 G CA 0.531 46.025 45.100 0.655 0.000 0.773 37 G HN 0.233 nan 8.290 nan 0.000 0.573 38 E N 0.172 120.611 120.200 0.398 0.000 2.058 38 E HA -0.160 4.225 4.350 0.058 0.000 0.194 38 E C 2.472 179.222 176.600 0.249 0.000 0.997 38 E CA 0.924 57.505 56.400 0.301 0.000 0.801 38 E CB -0.224 29.584 29.700 0.180 0.000 0.746 38 E HN 0.374 nan 8.360 nan 0.000 0.450 39 K N 0.392 120.939 120.400 0.245 0.000 2.059 39 K HA -0.198 4.157 4.320 0.058 0.000 0.212 39 K C 2.013 178.743 176.600 0.216 0.000 1.050 39 K CA 1.547 57.971 56.287 0.230 0.000 0.927 39 K CB -0.381 32.292 32.500 0.288 0.000 0.714 39 K HN 0.369 nan 8.250 nan 0.000 0.447 40 W N 0.321 121.600 121.300 -0.034 0.000 2.407 40 W HA -0.193 4.503 4.660 0.060 0.000 0.305 40 W C 1.258 177.581 176.519 -0.326 0.000 1.196 40 W CA 0.713 57.831 57.345 -0.378 0.000 1.311 40 W CB -0.343 28.564 29.460 -0.921 0.000 1.135 40 W HN -0.053 nan 8.180 nan 0.000 0.514 41 F N 1.888 121.674 119.950 -0.273 0.000 2.546 41 F HA -0.166 4.396 4.527 0.058 0.000 0.298 41 F C 2.868 178.516 175.800 -0.253 0.000 1.120 41 F CA 1.705 59.486 58.000 -0.365 0.000 1.456 41 F CB -0.775 38.192 39.000 -0.055 0.000 1.088 41 F HN -0.085 nan 8.300 nan 0.000 0.572 42 S N 0.280 115.950 115.700 -0.049 0.000 2.470 42 S HA -0.060 4.445 4.470 0.058 0.000 0.222 42 S C 1.632 176.179 174.600 -0.089 0.000 1.024 42 S CA 0.427 58.617 58.200 -0.016 0.000 0.931 42 S CB -0.157 63.063 63.200 0.033 0.000 0.791 42 S HN 0.443 nan 8.310 nan 0.000 0.513 43 K N 1.395 121.673 120.400 -0.204 0.000 2.353 43 K HA 0.382 4.737 4.320 0.058 0.000 0.195 43 K C 1.704 178.037 176.600 -0.446 0.000 1.031 43 K CA 0.134 56.294 56.287 -0.212 0.000 1.079 43 K CB -0.078 32.365 32.500 -0.095 0.000 0.857 43 K HN 0.306 nan 8.250 nan 0.000 0.535 44 K N 1.089 120.958 120.400 -0.883 0.000 2.107 44 K HA -0.174 4.181 4.320 0.058 0.000 0.211 44 K C 0.281 176.361 176.600 -0.866 0.000 1.049 44 K CA 1.643 57.088 56.287 -1.404 0.000 0.927 44 K CB -0.203 31.311 32.500 -1.642 0.000 0.714 44 K HN 0.271 nan 8.250 nan 0.000 0.452 45 F N 0.191 119.947 119.950 -0.325 0.000 2.660 45 F HA 0.202 4.764 4.527 0.059 0.000 0.297 45 F C 0.958 176.672 175.800 -0.143 0.000 1.132 45 F CA -0.142 57.748 58.000 -0.184 0.000 1.372 45 F CB 0.684 39.608 39.000 -0.127 0.000 1.003 45 F HN 0.065 nan 8.300 nan 0.000 0.524 46 E N -0.496 119.670 120.200 -0.056 0.000 2.562 46 E HA 0.272 4.657 4.350 0.058 0.000 0.214 46 E C 1.697 178.253 176.600 -0.073 0.000 0.979 46 E CA 0.182 56.557 56.400 -0.043 0.000 1.002 46 E CB 0.182 29.856 29.700 -0.043 0.000 1.048 46 E HN 0.330 nan 8.360 nan 0.000 0.488 47 L N -0.888 120.258 121.223 -0.129 0.000 2.554 47 L HA 0.238 4.613 4.340 0.058 0.000 0.226 47 L C 1.216 178.021 176.870 -0.108 0.000 1.137 47 L CA 0.546 55.298 54.840 -0.147 0.000 0.863 47 L CB -0.006 41.896 42.059 -0.262 0.000 0.985 47 L HN 0.317 nan 8.230 nan 0.000 0.451 48 G N 0.803 109.562 108.800 -0.068 0.000 2.147 48 G HA2 -0.271 3.724 3.960 0.058 0.000 0.244 48 G HA3 -0.271 3.724 3.960 0.058 0.000 0.244 48 G C 0.120 174.999 174.900 -0.036 0.000 1.005 48 G CA -0.213 44.865 45.100 -0.038 0.000 0.713 48 G HN 0.232 nan 8.290 nan 0.000 0.515 49 L N 0.442 121.633 121.223 -0.053 0.000 2.331 49 L HA 0.325 4.700 4.340 0.058 0.000 0.278 49 L C 1.293 178.164 176.870 0.002 0.000 1.106 49 L CA -0.895 53.926 54.840 -0.032 0.000 0.824 49 L CB 0.724 42.754 42.059 -0.049 0.000 1.142 49 L HN -0.021 nan 8.230 nan 0.000 0.443 50 D N 2.789 123.198 120.400 0.015 0.000 2.117 50 D HA -0.047 4.628 4.640 0.058 0.000 0.197 50 D C 0.480 176.808 176.300 0.047 0.000 0.987 50 D CA 1.711 55.729 54.000 0.029 0.000 0.829 50 D CB 0.232 41.045 40.800 0.021 0.000 0.961 50 D HN 0.320 nan 8.370 nan 0.000 0.460 51 L N 1.171 122.419 121.223 0.042 0.000 2.481 51 L HA 0.297 4.672 4.340 0.058 0.000 0.255 51 L C -2.558 174.340 176.870 0.047 0.000 1.192 51 L CA -1.710 53.163 54.840 0.056 0.000 0.924 51 L CB 2.148 44.239 42.059 0.055 0.000 1.179 51 L HN -0.320 nan 8.230 nan 0.000 0.491 52 P HA 0.035 nan 4.420 nan 0.000 0.261 52 P C -0.441 176.918 177.300 0.098 0.000 1.173 52 P CA 0.594 63.675 63.100 -0.033 0.000 0.760 52 P CB 0.468 31.939 31.700 -0.382 0.000 0.783 53 N N 1.814 120.663 118.700 0.247 0.000 3.501 53 N HA 0.340 5.115 4.740 0.058 0.000 0.235 53 N C -2.022 173.487 175.510 -0.001 0.000 1.442 53 N CA -0.496 52.671 53.050 0.196 0.000 0.872 53 N CB 0.686 39.239 38.487 0.110 0.000 1.414 53 N HN 0.109 nan 8.380 nan 0.000 0.485 54 L N 2.055 123.154 121.223 -0.206 0.000 2.362 54 L HA 0.584 4.959 4.340 0.058 0.000 0.275 54 L C -2.026 174.839 176.870 -0.008 0.000 0.998 54 L CA -1.487 53.126 54.840 -0.378 0.000 0.820 54 L CB 2.379 43.892 42.059 -0.909 0.000 1.270 54 L HN 0.448 nan 8.230 nan 0.000 0.415 55 P HA 0.270 nan 4.420 nan 0.000 0.276 55 P C -1.738 175.526 177.300 -0.059 0.000 1.261 55 P CA -0.213 62.809 63.100 -0.130 0.000 0.800 55 P CB 0.948 32.480 31.700 -0.280 0.000 1.066 56 Y N -1.774 118.497 120.300 -0.050 0.000 2.576 56 Y HA 0.716 5.302 4.550 0.059 0.000 0.346 56 Y C -1.637 174.319 175.900 0.094 0.000 1.018 56 Y CA -1.805 56.308 58.100 0.021 0.000 1.050 56 Y CB 1.151 39.626 38.460 0.024 0.000 1.280 56 Y HN 0.397 nan 8.280 nan 0.000 0.474 57 Y N 2.944 123.385 120.300 0.235 0.000 2.406 57 Y HA 0.796 5.381 4.550 0.058 0.000 0.340 57 Y C -1.877 174.121 175.900 0.164 0.000 0.975 57 Y CA -1.855 56.338 58.100 0.154 0.000 1.056 57 Y CB 1.430 39.930 38.460 0.066 0.000 1.210 57 Y HN 0.737 nan 8.280 nan 0.000 0.448 58 I N 6.903 127.327 120.570 -0.243 0.000 2.534 58 I HA 0.356 4.561 4.170 0.058 0.000 0.288 58 I C -1.557 174.383 176.117 -0.294 0.000 1.077 58 I CA -0.605 60.611 61.300 -0.141 0.000 1.051 58 I CB 1.942 39.936 38.000 -0.010 0.000 1.234 58 I HN 0.718 nan 8.210 nan 0.000 0.425 59 D N 2.365 122.693 120.400 -0.120 0.000 2.752 59 D HA 0.221 4.896 4.640 0.058 0.000 0.313 59 D C -0.072 176.253 176.300 0.042 0.000 1.225 59 D CA -0.654 53.321 54.000 -0.042 0.000 0.976 59 D CB 0.611 41.426 40.800 0.025 0.000 1.443 59 D HN 0.440 nan 8.370 nan 0.000 0.515 60 D N -0.648 119.785 120.400 0.055 0.000 2.351 60 D HA -0.047 4.628 4.640 0.058 0.000 0.216 60 D C 1.074 177.415 176.300 0.068 0.000 0.968 60 D CA 1.099 55.130 54.000 0.052 0.000 0.899 60 D CB 0.078 40.905 40.800 0.046 0.000 0.907 60 D HN 0.286 nan 8.370 nan 0.000 0.514 61 K N -1.353 119.113 120.400 0.110 0.000 2.399 61 K HA 0.287 4.642 4.320 0.058 0.000 0.196 61 K C -0.333 176.314 176.600 0.078 0.000 1.117 61 K CA 0.057 56.409 56.287 0.108 0.000 0.965 61 K CB 1.072 33.671 32.500 0.165 0.000 0.983 61 K HN 0.076 nan 8.250 nan 0.000 0.531 62 C N 0.658 120.019 119.300 0.102 0.000 2.994 62 C HA 0.468 4.963 4.460 0.058 0.000 0.305 62 C C -1.636 173.408 174.990 0.089 0.000 1.251 62 C CA -0.965 58.064 59.018 0.019 0.000 1.478 62 C CB 1.408 29.013 27.740 -0.225 0.000 1.922 62 C HN 0.164 nan 8.230 nan 0.000 0.472 63 K N 3.879 124.301 120.400 0.038 0.000 2.579 63 K HA 0.726 5.081 4.320 0.058 0.000 0.250 63 K C -1.575 175.055 176.600 0.051 0.000 0.952 63 K CA -0.236 56.091 56.287 0.067 0.000 0.857 63 K CB 1.413 33.925 32.500 0.020 0.000 1.123 63 K HN 0.538 nan 8.250 nan 0.000 0.433 64 L N 1.139 122.434 121.223 0.121 0.000 2.327 64 L HA 0.585 4.960 4.340 0.058 0.000 0.258 64 L C 0.053 176.994 176.870 0.118 0.000 1.024 64 L CA -0.788 54.089 54.840 0.062 0.000 0.825 64 L CB 2.452 44.490 42.059 -0.034 0.000 1.386 64 L HN 0.665 nan 8.230 nan 0.000 0.417 65 T N -1.848 112.748 114.554 0.070 0.000 2.865 65 T HA 0.684 5.069 4.350 0.058 0.000 0.294 65 T C -1.380 173.342 174.700 0.036 0.000 1.119 65 T CA -0.829 61.320 62.100 0.082 0.000 1.007 65 T CB 1.988 70.909 68.868 0.088 0.000 1.225 65 T HN 0.429 nan 8.240 nan 0.000 0.515 66 Q N 0.457 120.273 119.800 0.028 0.000 2.207 66 Q HA -0.107 4.268 4.340 0.058 0.000 0.273 66 Q C 1.160 177.151 176.000 -0.014 0.000 0.995 66 Q CA 0.648 56.458 55.803 0.012 0.000 0.561 66 Q CB -1.582 27.165 28.738 0.014 0.000 0.672 66 Q HN 1.260 nan 8.270 nan 0.000 0.320 67 S N 1.134 116.814 115.700 -0.034 0.000 2.380 67 S HA -0.225 4.280 4.470 0.058 0.000 0.229 67 S C 1.516 176.093 174.600 -0.039 0.000 1.043 67 S CA 1.562 59.721 58.200 -0.069 0.000 1.038 67 S CB 0.001 63.143 63.200 -0.096 0.000 0.872 67 S HN 0.523 nan 8.310 nan 0.000 0.456 68 L N 1.860 123.077 121.223 -0.009 0.000 2.156 68 L HA 0.309 4.684 4.340 0.058 0.000 0.208 68 L C 2.698 179.568 176.870 -0.000 0.000 1.095 68 L CA 1.371 56.219 54.840 0.013 0.000 0.770 68 L CB -1.311 40.767 42.059 0.033 0.000 0.914 68 L HN 0.387 nan 8.230 nan 0.000 0.439 69 A N -0.429 122.384 122.820 -0.012 0.000 1.930 69 A HA -0.146 4.209 4.320 0.058 0.000 0.217 69 A C 2.249 179.802 177.584 -0.053 0.000 1.175 69 A CA 1.856 53.877 52.037 -0.026 0.000 0.627 69 A CB -0.695 18.288 19.000 -0.030 0.000 0.815 69 A HN 0.455 nan 8.150 nan 0.000 0.443 70 I N -0.987 119.543 120.570 -0.068 0.000 2.202 70 I HA -0.217 3.988 4.170 0.058 0.000 0.242 70 I C 2.438 178.488 176.117 -0.112 0.000 1.091 70 I CA 1.158 62.387 61.300 -0.118 0.000 1.368 70 I CB -0.315 37.638 38.000 -0.079 0.000 1.058 70 I HN 0.358 nan 8.210 nan 0.000 0.410 71 L N 1.074 122.252 121.223 -0.075 0.000 2.012 71 L HA -0.195 4.180 4.340 0.058 0.000 0.210 71 L C 2.630 179.425 176.870 -0.124 0.000 1.073 71 L CA 1.855 56.655 54.840 -0.066 0.000 0.748 71 L CB -0.521 41.547 42.059 0.015 0.000 0.891 71 L HN 0.075 nan 8.230 nan 0.000 0.431 72 R N -2.202 118.230 120.500 -0.113 0.000 2.148 72 R HA -0.189 4.186 4.340 0.058 0.000 0.227 72 R C 2.153 178.395 176.300 -0.097 0.000 1.103 72 R CA 1.289 57.285 56.100 -0.174 0.000 0.983 72 R CB -0.532 29.720 30.300 -0.079 0.000 0.874 72 R HN 0.405 nan 8.270 nan 0.000 0.451 73 Y N 1.498 121.676 120.300 -0.202 0.000 2.133 73 Y HA -0.144 4.441 4.550 0.058 0.000 0.287 73 Y C 1.897 177.701 175.900 -0.161 0.000 1.134 73 Y CA 1.152 59.132 58.100 -0.201 0.000 1.133 73 Y CB -0.342 37.928 38.460 -0.317 0.000 0.987 73 Y HN -0.144 nan 8.280 nan 0.000 0.502 74 I N 0.221 120.633 120.570 -0.263 0.000 2.226 74 I HA -0.301 3.904 4.170 0.058 0.000 0.245 74 I C 2.645 178.700 176.117 -0.104 0.000 1.100 74 I CA 1.411 62.575 61.300 -0.227 0.000 1.374 74 I CB -0.740 37.160 38.000 -0.167 0.000 1.057 74 I HN 0.284 nan 8.210 nan 0.000 0.413 75 A N -0.073 122.651 122.820 -0.161 0.000 1.898 75 A HA -0.253 4.102 4.320 0.058 0.000 0.216 75 A C 2.121 179.650 177.584 -0.091 0.000 1.181 75 A CA 1.974 53.919 52.037 -0.153 0.000 0.620 75 A CB -0.602 18.098 19.000 -0.501 0.000 0.819 75 A HN 0.399 nan 8.150 nan 0.000 0.442 76 D N -0.093 120.228 120.400 -0.132 0.000 2.097 76 D HA -0.137 4.538 4.640 0.058 0.000 0.195 76 D C 1.803 178.041 176.300 -0.103 0.000 0.989 76 D CA 1.293 55.240 54.000 -0.089 0.000 0.827 76 D CB -0.205 40.559 40.800 -0.060 0.000 0.966 76 D HN 0.416 nan 8.370 nan 0.000 0.456 77 K N -0.652 119.634 120.400 -0.189 0.000 2.281 77 K HA -0.122 4.233 4.320 0.058 0.000 0.203 77 K C 1.205 177.635 176.600 -0.283 0.000 1.046 77 K CA 0.764 56.901 56.287 -0.250 0.000 0.938 77 K CB -0.060 32.222 32.500 -0.363 0.000 0.737 77 K HN 0.446 nan 8.250 nan 0.000 0.458 78 H N -0.812 118.191 119.070 -0.111 0.000 2.487 78 H HA 0.105 4.697 4.556 0.059 0.000 0.290 78 H C 0.717 176.031 175.328 -0.023 0.000 1.081 78 H CA 0.410 56.425 56.048 -0.055 0.000 1.116 78 H CB 0.860 30.603 29.762 -0.031 0.000 1.560 78 H HN 0.374 nan 8.280 nan 0.000 0.548 79 G N 1.856 110.671 108.800 0.024 0.000 2.198 79 G HA2 -0.317 3.678 3.960 0.058 0.000 0.260 79 G HA3 -0.317 3.678 3.960 0.058 0.000 0.260 79 G C 0.863 175.797 174.900 0.056 0.000 1.025 79 G CA 0.592 45.708 45.100 0.027 0.000 0.769 79 G HN 0.405 nan 8.290 nan 0.000 0.507 80 M N -1.110 118.531 119.600 0.067 0.000 2.371 80 M HA 0.387 4.903 4.480 0.058 0.000 0.246 80 M C 1.970 178.345 176.300 0.125 0.000 1.103 80 M CA 0.009 55.373 55.300 0.108 0.000 1.010 80 M CB 0.255 32.953 32.600 0.165 0.000 1.457 80 M HN 0.181 nan 8.290 nan 0.000 0.486 81 I N 0.605 121.210 120.570 0.060 0.000 2.876 81 I HA 0.166 4.371 4.170 0.058 0.000 0.264 81 I C 1.025 177.191 176.117 0.082 0.000 1.204 81 I CA 0.651 61.992 61.300 0.067 0.000 1.485 81 I CB 0.037 38.042 38.000 0.008 0.000 1.103 81 I HN 0.356 nan 8.210 nan 0.000 0.446 82 G N -0.806 108.032 108.800 0.065 0.000 2.697 82 G HA2 -0.062 3.933 3.960 0.058 0.000 0.684 82 G HA3 -0.062 3.933 3.960 0.058 0.000 0.684 82 G C 0.406 175.330 174.900 0.039 0.000 1.274 82 G CA -0.135 44.999 45.100 0.056 0.000 0.806 82 G HN 0.104 nan 8.290 nan 0.000 0.644 83 T N -2.533 112.042 114.554 0.034 0.000 3.037 83 T HA 0.466 4.852 4.350 0.058 0.000 0.251 83 T C 1.315 176.029 174.700 0.023 0.000 1.079 83 T CA 1.786 63.901 62.100 0.025 0.000 1.067 83 T CB 0.202 69.084 68.868 0.023 0.000 0.948 83 T HN 1.880 nan 8.240 nan 0.000 0.496 84 T N -1.090 113.479 114.554 0.025 0.000 2.910 84 T HA 0.558 4.943 4.350 0.058 0.000 0.287 84 T C 1.122 175.837 174.700 0.025 0.000 1.050 84 T CA -0.186 61.928 62.100 0.022 0.000 1.011 84 T CB 1.839 70.719 68.868 0.021 0.000 1.195 84 T HN -0.042 nan 8.240 nan 0.000 0.540 85 S N 0.433 116.146 115.700 0.021 0.000 2.383 85 S HA -0.078 4.428 4.470 0.058 0.000 0.227 85 S C 1.705 176.319 174.600 0.024 0.000 1.026 85 S CA 1.054 59.267 58.200 0.022 0.000 0.981 85 S CB -0.537 62.674 63.200 0.018 0.000 0.818 85 S HN 0.803 nan 8.310 nan 0.000 0.472 86 E N 1.477 121.691 120.200 0.023 0.000 2.072 86 E HA -0.089 4.296 4.350 0.058 0.000 0.191 86 E C 2.056 178.674 176.600 0.032 0.000 0.985 86 E CA 1.033 57.447 56.400 0.024 0.000 0.801 86 E CB -0.211 29.501 29.700 0.021 0.000 0.750 86 E HN 0.669 nan 8.360 nan 0.000 0.452 87 E N 0.559 120.780 120.200 0.034 0.000 2.072 87 E HA -0.159 4.226 4.350 0.058 0.000 0.191 87 E C 1.976 178.607 176.600 0.052 0.000 0.985 87 E CA 0.710 57.136 56.400 0.044 0.000 0.801 87 E CB 0.094 29.819 29.700 0.042 0.000 0.750 87 E HN 0.105 nan 8.360 nan 0.000 0.452 88 R N -0.037 120.492 120.500 0.047 0.000 2.120 88 R HA -0.092 4.283 4.340 0.058 0.000 0.234 88 R C 2.335 178.667 176.300 0.052 0.000 1.123 88 R CA 0.998 57.130 56.100 0.054 0.000 0.975 88 R CB -0.215 30.111 30.300 0.043 0.000 0.866 88 R HN 0.147 nan 8.270 nan 0.000 0.446 89 A N 1.145 123.990 122.820 0.041 0.000 1.929 89 A HA -0.160 4.195 4.320 0.058 0.000 0.216 89 A C 2.127 179.732 177.584 0.035 0.000 1.176 89 A CA 1.151 53.208 52.037 0.034 0.000 0.628 89 A CB -0.384 18.631 19.000 0.025 0.000 0.816 89 A HN 0.218 nan 8.150 nan 0.000 0.444 90 R N -0.394 120.131 120.500 0.043 0.000 2.096 90 R HA -0.072 4.303 4.340 0.058 0.000 0.235 90 R C 1.786 178.119 176.300 0.056 0.000 1.127 90 R CA 1.600 57.730 56.100 0.050 0.000 0.968 90 R CB -0.356 29.985 30.300 0.068 0.000 0.861 90 R HN 0.271 nan 8.270 nan 0.000 0.440 91 V N 0.180 120.135 119.914 0.068 0.000 2.307 91 V HA -0.204 3.951 4.120 0.058 0.000 0.245 91 V C 2.164 178.299 176.094 0.069 0.000 1.045 91 V CA 2.094 64.441 62.300 0.079 0.000 1.024 91 V CB -0.234 31.663 31.823 0.124 0.000 0.651 91 V HN 0.378 nan 8.190 nan 0.000 0.449 92 S N -0.581 115.160 115.700 0.068 0.000 2.399 92 S HA -0.228 4.278 4.470 0.058 0.000 0.231 92 S C 1.889 176.506 174.600 0.028 0.000 1.022 92 S CA 2.044 60.279 58.200 0.059 0.000 0.983 92 S CB -0.366 62.863 63.200 0.048 0.000 0.803 92 S HN 0.591 nan 8.310 nan 0.000 0.480 93 M N 1.111 120.714 119.600 0.006 0.000 2.086 93 M HA -0.087 4.428 4.480 0.058 0.000 0.261 93 M C 1.787 178.048 176.300 -0.065 0.000 1.067 93 M CA 1.656 56.935 55.300 -0.035 0.000 1.116 93 M CB -0.304 32.264 32.600 -0.052 0.000 1.348 93 M HN 0.250 nan 8.290 nan 0.000 0.407 94 I N 0.329 120.863 120.570 -0.061 0.000 2.226 94 I HA -0.298 3.907 4.170 0.058 0.000 0.245 94 I C 2.106 178.253 176.117 0.050 0.000 1.100 94 I CA 1.566 62.832 61.300 -0.057 0.000 1.374 94 I CB -0.583 37.407 38.000 -0.017 0.000 1.057 94 I HN 0.400 nan 8.210 nan 0.000 0.413 95 E N 0.875 121.097 120.200 0.036 0.000 2.051 95 E HA -0.179 4.206 4.350 0.058 0.000 0.192 95 E C 2.331 178.971 176.600 0.066 0.000 0.991 95 E CA 1.299 57.733 56.400 0.057 0.000 0.799 95 E CB -0.397 29.353 29.700 0.083 0.000 0.748 95 E HN 0.598 nan 8.360 nan 0.000 0.449 96 G N 1.101 109.929 108.800 0.048 0.000 2.440 96 G HA2 -0.277 3.718 3.960 0.058 0.000 0.218 96 G HA3 -0.277 3.718 3.960 0.058 0.000 0.218 96 G C 1.683 176.620 174.900 0.062 0.000 1.154 96 G CA 0.905 46.031 45.100 0.042 0.000 0.767 96 G HN 0.355 nan 8.290 nan 0.000 0.552 97 A N 0.972 123.833 122.820 0.068 0.000 1.930 97 A HA 0.355 4.710 4.320 0.058 0.000 0.217 97 A C 2.761 180.556 177.584 0.351 0.000 1.175 97 A CA 2.039 54.160 52.037 0.141 0.000 0.627 97 A CB -0.605 18.367 19.000 -0.046 0.000 0.815 97 A HN 0.742 nan 8.150 nan 0.000 0.443 98 A N -0.656 122.335 122.820 0.285 0.000 1.969 98 A HA 0.081 4.436 4.320 0.058 0.000 0.218 98 A C 2.168 179.789 177.584 0.063 0.000 1.169 98 A CA 1.559 53.659 52.037 0.104 0.000 0.635 98 A CB -0.676 18.333 19.000 0.014 0.000 0.810 98 A HN 0.330 nan 8.150 nan 0.000 0.445 99 V N 0.449 120.410 119.914 0.078 0.000 2.358 99 V HA -0.206 3.949 4.120 0.058 0.000 0.246 99 V C 2.142 178.280 176.094 0.073 0.000 1.047 99 V CA 2.206 64.543 62.300 0.062 0.000 1.035 99 V CB -0.721 31.136 31.823 0.057 0.000 0.658 99 V HN 0.466 nan 8.190 nan 0.000 0.452 100 D N -0.107 120.349 120.400 0.093 0.000 2.123 100 D HA -0.161 4.514 4.640 0.058 0.000 0.196 100 D C 1.947 178.318 176.300 0.117 0.000 0.992 100 D CA 1.153 55.213 54.000 0.100 0.000 0.833 100 D CB -0.292 40.567 40.800 0.098 0.000 0.954 100 D HN 0.311 nan 8.370 nan 0.000 0.455 101 L N 0.680 121.982 121.223 0.133 0.000 2.017 101 L HA -0.141 4.234 4.340 0.058 0.000 0.208 101 L C 2.258 179.170 176.870 0.070 0.000 1.073 101 L CA 1.690 56.591 54.840 0.101 0.000 0.745 101 L CB -0.334 41.722 42.059 -0.005 0.000 0.894 101 L HN -0.154 nan 8.230 nan 0.000 0.432 102 R N -0.910 119.613 120.500 0.038 0.000 2.093 102 R HA -0.096 4.279 4.340 0.058 0.000 0.224 102 R C 2.340 178.671 176.300 0.051 0.000 1.101 102 R CA 1.499 57.618 56.100 0.030 0.000 0.979 102 R CB -0.419 29.887 30.300 0.011 0.000 0.877 102 R HN 0.537 nan 8.270 nan 0.000 0.441 103 Q N -0.926 118.915 119.800 0.068 0.000 2.297 103 Q HA -0.023 4.352 4.340 0.058 0.000 0.204 103 Q C 1.661 177.715 176.000 0.090 0.000 0.962 103 Q CA 1.211 57.061 55.803 0.078 0.000 0.879 103 Q CB -0.076 28.710 28.738 0.079 0.000 0.947 103 Q HN 0.567 nan 8.270 nan 0.000 0.462 104 G N 1.298 110.171 108.800 0.122 0.000 2.421 104 G HA2 -0.259 3.736 3.960 0.058 0.000 0.216 104 G HA3 -0.259 3.736 3.960 0.058 0.000 0.216 104 G C 1.348 176.303 174.900 0.092 0.000 1.171 104 G CA 0.568 45.779 45.100 0.184 0.000 0.775 104 G HN 0.448 nan 8.290 nan 0.000 0.543 105 I N -0.005 120.581 120.570 0.026 0.000 2.439 105 I HA -0.063 4.142 4.170 0.058 0.000 0.251 105 I C 2.619 178.639 176.117 -0.161 0.000 1.139 105 I CA 1.335 62.507 61.300 -0.213 0.000 1.438 105 I CB -0.077 37.874 38.000 -0.081 0.000 1.085 105 I HN 0.207 nan 8.210 nan 0.000 0.427 106 S N 0.870 116.531 115.700 -0.065 0.000 2.368 106 S HA -0.234 4.271 4.470 0.058 0.000 0.225 106 S C 2.154 176.768 174.600 0.024 0.000 1.030 106 S CA 1.511 59.679 58.200 -0.052 0.000 0.999 106 S CB -0.294 62.963 63.200 0.094 0.000 0.844 106 S HN 0.475 nan 8.310 nan 0.000 0.459 107 R N 0.885 121.423 120.500 0.063 0.000 2.082 107 R HA -0.107 4.269 4.340 0.058 0.000 0.234 107 R C 2.390 178.733 176.300 0.073 0.000 1.136 107 R CA 2.126 58.286 56.100 0.099 0.000 0.935 107 R CB -0.558 29.794 30.300 0.085 0.000 0.842 107 R HN 0.679 nan 8.270 nan 0.000 0.430 108 I N -1.784 118.791 120.570 0.008 0.000 2.493 108 I HA -0.071 4.134 4.170 0.058 0.000 0.254 108 I C 1.651 177.857 176.117 0.149 0.000 1.160 108 I CA 1.373 62.710 61.300 0.061 0.000 1.445 108 I CB -0.096 37.884 38.000 -0.033 0.000 1.086 108 I HN -0.004 nan 8.210 nan 0.000 0.433 109 S N 0.349 116.002 115.700 -0.079 0.000 2.406 109 S HA -0.033 4.472 4.470 0.058 0.000 0.228 109 S C 1.408 175.771 174.600 -0.394 0.000 1.020 109 S CA 1.040 59.035 58.200 -0.342 0.000 0.965 109 S CB -0.342 62.554 63.200 -0.507 0.000 0.798 109 S HN 0.572 nan 8.310 nan 0.000 0.488 110 Y N 1.085 121.351 120.300 -0.057 0.000 2.457 110 Y HA 0.348 4.937 4.550 0.064 0.000 0.263 110 Y C 1.109 177.027 175.900 0.029 0.000 1.164 110 Y CA -0.331 57.741 58.100 -0.046 0.000 1.274 110 Y CB 0.043 38.482 38.460 -0.035 0.000 1.097 110 Y HN 0.110 nan 8.280 nan 0.000 0.523 111 Q N 1.302 121.205 119.800 0.171 0.000 2.267 111 Q HA 0.137 4.512 4.340 0.058 0.000 0.255 111 Q C -1.761 174.336 176.000 0.162 0.000 0.923 111 Q CA -1.796 54.102 55.803 0.158 0.000 0.925 111 Q CB 1.682 30.505 28.738 0.142 0.000 1.195 111 Q HN 0.131 nan 8.270 nan 0.000 0.417 112 P HA -0.136 nan 4.420 nan 0.000 0.218 112 P C 0.231 177.610 177.300 0.131 0.000 1.148 112 P CA 1.333 64.505 63.100 0.122 0.000 0.822 112 P CB 0.372 32.127 31.700 0.091 0.000 0.784 113 K N -1.153 119.315 120.400 0.113 0.000 2.551 113 K HA 0.066 4.421 4.320 0.058 0.000 0.204 113 K C 1.370 178.019 176.600 0.082 0.000 1.033 113 K CA -0.238 56.098 56.287 0.081 0.000 1.187 113 K CB -1.057 31.472 32.500 0.048 0.000 0.900 113 K HN 0.175 nan 8.250 nan 0.000 0.499 114 F N 3.379 123.333 119.950 0.006 0.000 2.045 114 F HA -0.326 4.228 4.527 0.045 0.000 0.297 114 F C 1.893 177.680 175.800 -0.021 0.000 1.114 114 F CA 1.912 59.901 58.000 -0.019 0.000 1.207 114 F CB 0.030 39.023 39.000 -0.011 0.000 0.964 114 F HN 0.044 nan 8.300 nan 0.000 0.486 115 E N 0.312 120.360 120.200 -0.253 0.000 2.147 115 E HA -0.292 4.093 4.350 0.058 0.000 0.199 115 E C 2.142 178.564 176.600 -0.296 0.000 1.005 115 E CA 1.977 58.175 56.400 -0.336 0.000 0.810 115 E CB -0.522 29.156 29.700 -0.036 0.000 0.736 115 E HN 0.652 nan 8.360 nan 0.000 0.460 116 Q N -0.220 119.476 119.800 -0.173 0.000 2.062 116 Q HA 0.038 4.413 4.340 0.058 0.000 0.196 116 Q C 2.456 178.372 176.000 -0.140 0.000 0.967 116 Q CA 0.720 56.452 55.803 -0.117 0.000 0.832 116 Q CB -0.083 28.624 28.738 -0.051 0.000 0.899 116 Q HN 0.231 nan 8.270 nan 0.000 0.442 117 L N 0.752 121.884 121.223 -0.152 0.000 2.131 117 L HA -0.200 4.175 4.340 0.058 0.000 0.210 117 L C 2.378 179.151 176.870 -0.162 0.000 1.092 117 L CA 1.254 56.026 54.840 -0.112 0.000 0.759 117 L CB -0.568 41.455 42.059 -0.062 0.000 0.903 117 L HN 0.200 nan 8.230 nan 0.000 0.435 118 K N 0.695 120.860 120.400 -0.392 0.000 2.089 118 K HA -0.251 4.104 4.320 0.058 0.000 0.210 118 K C 1.965 178.484 176.600 -0.136 0.000 1.048 118 K CA 1.992 58.037 56.287 -0.404 0.000 0.926 118 K CB -0.058 31.986 32.500 -0.759 0.000 0.714 118 K HN 0.396 nan 8.250 nan 0.000 0.448 119 E N -0.301 119.823 120.200 -0.127 0.000 2.051 119 E HA -0.162 4.223 4.350 0.058 0.000 0.192 119 E C 2.247 178.838 176.600 -0.015 0.000 0.991 119 E CA 1.468 57.833 56.400 -0.058 0.000 0.799 119 E CB -0.596 29.068 29.700 -0.059 0.000 0.748 119 E HN 0.581 nan 8.360 nan 0.000 0.449 120 G N 0.619 109.416 108.800 -0.005 0.000 2.408 120 G HA2 -0.305 3.690 3.960 0.058 0.000 0.217 120 G HA3 -0.305 3.690 3.960 0.058 0.000 0.217 120 G C 1.513 176.438 174.900 0.040 0.000 1.150 120 G CA 0.799 45.908 45.100 0.014 0.000 0.776 120 G HN 0.308 nan 8.290 nan 0.000 0.542 121 Y N 1.008 121.272 120.300 -0.059 0.000 2.145 121 Y HA -0.015 4.567 4.550 0.053 0.000 0.286 121 Y C 2.516 178.392 175.900 -0.039 0.000 1.145 121 Y CA 1.372 59.445 58.100 -0.045 0.000 1.148 121 Y CB -0.187 38.238 38.460 -0.057 0.000 0.981 121 Y HN 0.098 nan 8.280 nan 0.000 0.507 122 L N -0.032 121.232 121.223 0.068 0.000 2.201 122 L HA -0.181 4.194 4.340 0.058 0.000 0.212 122 L C 2.306 179.140 176.870 -0.060 0.000 1.105 122 L CA 1.282 56.118 54.840 -0.005 0.000 0.775 122 L CB -0.368 41.713 42.059 0.036 0.000 0.913 122 L HN 0.091 nan 8.230 nan 0.000 0.440 123 K N -0.120 120.249 120.400 -0.050 0.000 2.155 123 K HA -0.119 4.236 4.320 0.058 0.000 0.203 123 K C 1.492 178.053 176.600 -0.064 0.000 1.052 123 K CA 1.085 57.347 56.287 -0.043 0.000 0.948 123 K CB 0.065 32.549 32.500 -0.027 0.000 0.728 123 K HN 0.179 nan 8.250 nan 0.000 0.448 124 D N -0.472 119.860 120.400 -0.113 0.000 2.327 124 D HA -0.058 4.617 4.640 0.058 0.000 0.205 124 D C 1.566 177.766 176.300 -0.167 0.000 0.989 124 D CA 0.146 54.071 54.000 -0.125 0.000 0.873 124 D CB 0.017 40.739 40.800 -0.131 0.000 0.955 124 D HN 0.014 nan 8.370 nan 0.000 0.515 125 L N 1.734 122.802 121.223 -0.258 0.000 2.010 125 L HA -0.164 4.212 4.340 0.058 0.000 0.219 125 L C -0.911 175.907 176.870 -0.087 0.000 1.077 125 L CA 2.281 56.975 54.840 -0.244 0.000 0.773 125 L CB -1.501 40.416 42.059 -0.237 0.000 0.892 125 L HN -0.014 nan 8.230 nan 0.000 0.436 126 P HA -0.159 nan 4.420 nan 0.000 0.216 126 P C 1.644 178.990 177.300 0.077 0.000 1.154 126 P CA 2.212 65.373 63.100 0.102 0.000 0.865 126 P CB -0.254 31.510 31.700 0.107 0.000 0.789 127 T N -1.334 113.230 114.554 0.016 0.000 2.746 127 T HA -0.118 4.267 4.350 0.058 0.000 0.267 127 T C 1.760 176.431 174.700 -0.048 0.000 1.039 127 T CA 1.968 64.066 62.100 -0.003 0.000 1.142 127 T CB -1.252 67.604 68.868 -0.020 0.000 0.866 127 T HN 0.200 nan 8.240 nan 0.000 0.444 128 T N 2.579 117.099 114.554 -0.057 0.000 2.708 128 T HA -0.029 4.356 4.350 0.058 0.000 0.266 128 T C 2.080 176.778 174.700 -0.003 0.000 1.037 128 T CA 0.963 63.048 62.100 -0.025 0.000 1.146 128 T CB -0.250 68.614 68.868 -0.006 0.000 0.865 128 T HN 0.204 nan 8.240 nan 0.000 0.435 129 M N 1.113 120.634 119.600 -0.132 0.000 2.117 129 M HA -0.024 4.491 4.480 0.058 0.000 0.262 129 M C 2.289 178.161 176.300 -0.714 0.000 1.065 129 M CA 1.375 56.440 55.300 -0.392 0.000 1.114 129 M CB -0.952 31.313 32.600 -0.558 0.000 1.361 129 M HN 0.183 nan 8.290 nan 0.000 0.408 130 K N 0.370 120.422 120.400 -0.580 0.000 2.057 130 K HA -0.156 4.199 4.320 0.058 0.000 0.207 130 K C 2.048 178.557 176.600 -0.152 0.000 1.049 130 K CA 1.208 57.311 56.287 -0.306 0.000 0.931 130 K CB -0.190 32.354 32.500 0.074 0.000 0.714 130 K HN 0.282 nan 8.250 nan 0.000 0.440 131 M N -0.634 118.878 119.600 -0.146 0.000 2.117 131 M HA -0.195 4.321 4.480 0.058 0.000 0.262 131 M C 1.550 177.727 176.300 -0.205 0.000 1.065 131 M CA 1.812 57.001 55.300 -0.185 0.000 1.114 131 M CB -0.236 32.198 32.600 -0.277 0.000 1.361 131 M HN 0.234 nan 8.290 nan 0.000 0.408 132 W N -0.488 120.714 121.300 -0.162 0.000 2.418 132 W HA -0.102 4.594 4.660 0.060 0.000 0.292 132 W C 2.946 179.406 176.519 -0.100 0.000 1.213 132 W CA 1.237 58.504 57.345 -0.129 0.000 1.283 132 W CB -0.512 28.828 29.460 -0.200 0.000 1.119 132 W HN 0.269 nan 8.180 nan 0.000 0.542 133 S N 0.183 115.897 115.700 0.024 0.000 2.368 133 S HA -0.200 4.305 4.470 0.058 0.000 0.225 133 S C 1.498 176.135 174.600 0.062 0.000 1.030 133 S CA 1.974 60.187 58.200 0.022 0.000 0.999 133 S CB -0.453 62.745 63.200 -0.003 0.000 0.844 133 S HN 0.101 nan 8.310 nan 0.000 0.459 134 D N 0.169 120.595 120.400 0.044 0.000 2.144 134 D HA -0.034 4.641 4.640 0.058 0.000 0.200 134 D C 1.520 177.833 176.300 0.020 0.000 0.978 134 D CA 0.795 54.815 54.000 0.033 0.000 0.833 134 D CB -0.484 40.327 40.800 0.018 0.000 0.961 134 D HN 0.502 nan 8.370 nan 0.000 0.470 135 F N 1.077 120.971 119.950 -0.094 0.000 2.146 135 F HA -0.132 4.430 4.527 0.058 0.000 0.298 135 F C 2.063 177.834 175.800 -0.048 0.000 1.096 135 F CA 0.772 58.709 58.000 -0.104 0.000 1.275 135 F CB -0.223 38.657 39.000 -0.201 0.000 1.008 135 F HN -0.096 nan 8.300 nan 0.000 0.480 136 L N 0.407 121.645 121.223 0.024 0.000 2.056 136 L HA 0.135 4.511 4.340 0.058 0.000 0.207 136 L C 1.786 178.580 176.870 -0.127 0.000 1.078 136 L CA 1.567 56.361 54.840 -0.076 0.000 0.749 136 L CB -1.261 40.774 42.059 -0.040 0.000 0.901 136 L HN 0.474 nan 8.230 nan 0.000 0.433 137 G N -0.342 108.414 108.800 -0.074 0.000 2.611 137 G HA2 -0.485 3.510 3.960 0.058 0.000 0.301 137 G HA3 -0.485 3.510 3.960 0.058 0.000 0.301 137 G C 0.901 175.776 174.900 -0.042 0.000 1.233 137 G CA 0.699 45.762 45.100 -0.062 0.000 0.993 137 G HN 0.375 nan 8.290 nan 0.000 0.553 138 K N 1.345 121.714 120.400 -0.051 0.000 2.404 138 K HA 0.150 4.505 4.320 0.058 0.000 0.194 138 K C 0.757 177.329 176.600 -0.047 0.000 1.023 138 K CA -0.015 56.250 56.287 -0.037 0.000 1.094 138 K CB 0.011 32.492 32.500 -0.032 0.000 0.841 138 K HN 0.358 nan 8.250 nan 0.000 0.523 139 N N 1.367 120.029 118.700 -0.064 0.000 2.479 139 N HA -0.005 4.770 4.740 0.058 0.000 0.257 139 N C -1.956 173.506 175.510 -0.079 0.000 1.232 139 N CA -1.142 51.872 53.050 -0.060 0.000 0.920 139 N CB 0.670 39.119 38.487 -0.064 0.000 1.105 139 N HN -0.113 nan 8.380 nan 0.000 0.444 140 P HA 0.019 nan 4.420 nan 0.000 0.220 140 P C -0.596 176.343 177.300 -0.602 0.000 1.152 140 P CA 1.384 64.253 63.100 -0.385 0.000 0.812 140 P CB 0.265 31.701 31.700 -0.441 0.000 0.792 141 Y N -2.896 117.463 120.300 0.098 0.000 2.605 141 Y HA 0.312 4.897 4.550 0.058 0.000 0.343 141 Y C 1.579 177.525 175.900 0.077 0.000 1.036 141 Y CA -1.005 57.177 58.100 0.137 0.000 1.065 141 Y CB 0.405 38.891 38.460 0.044 0.000 1.288 141 Y HN -0.405 nan 8.280 nan 0.000 0.481 142 L N 0.253 121.641 121.223 0.275 0.000 2.189 142 L HA -0.175 4.200 4.340 0.058 0.000 0.214 142 L C 1.365 178.338 176.870 0.171 0.000 1.097 142 L CA 1.858 56.830 54.840 0.220 0.000 0.764 142 L CB -0.256 41.964 42.059 0.269 0.000 0.900 142 L HN 0.591 nan 8.230 nan 0.000 0.436 143 R N -1.086 119.499 120.500 0.141 0.000 2.509 143 R HA 0.304 4.679 4.340 0.058 0.000 0.300 143 R C 0.563 176.903 176.300 0.067 0.000 0.985 143 R CA 0.350 56.505 56.100 0.091 0.000 1.092 143 R CB 1.065 31.415 30.300 0.083 0.000 1.237 143 R HN 0.382 nan 8.270 nan 0.000 0.546 144 G N 0.113 108.965 108.800 0.087 0.000 2.178 144 G HA2 -0.268 3.727 3.960 0.058 0.000 0.147 144 G HA3 -0.268 3.727 3.960 0.058 0.000 0.147 144 G C 0.556 175.546 174.900 0.150 0.000 1.245 144 G CA -0.047 45.099 45.100 0.075 0.000 1.275 144 G HN 0.092 nan 8.290 nan 0.000 0.491 145 T N -1.177 113.463 114.554 0.144 0.000 3.065 145 T HA 0.505 4.890 4.350 0.058 0.000 0.252 145 T C 0.898 175.758 174.700 0.266 0.000 1.099 145 T CA 1.431 63.653 62.100 0.203 0.000 1.063 145 T CB 0.249 69.186 68.868 0.115 0.000 0.948 145 T HN 0.760 nan 8.240 nan 0.000 0.506 146 S N 1.573 117.354 115.700 0.134 0.000 2.472 146 S HA 0.632 5.137 4.470 0.058 0.000 0.303 146 S C 0.010 174.422 174.600 -0.312 0.000 1.099 146 S CA -0.842 57.325 58.200 -0.055 0.000 1.077 146 S CB 1.810 65.004 63.200 -0.010 0.000 1.031 146 S HN 0.318 nan 8.310 nan 0.000 0.487 147 V N 2.860 122.337 119.914 -0.729 0.000 2.924 147 V HA 0.624 4.779 4.120 0.058 0.000 0.305 147 V C 0.516 176.330 176.094 -0.468 0.000 1.073 147 V CA -0.414 61.317 62.300 -0.948 0.000 1.098 147 V CB 0.667 31.742 31.823 -1.247 0.000 1.000 147 V HN 1.022 nan 8.190 nan 0.000 0.484 148 S N 0.456 115.904 115.700 -0.421 0.000 2.656 148 S HA 0.379 4.884 4.470 0.058 0.000 0.273 148 S C 0.748 175.255 174.600 -0.155 0.000 1.168 148 S CA -0.195 57.922 58.200 -0.138 0.000 0.817 148 S CB 1.281 64.473 63.200 -0.014 0.000 1.146 148 S HN 0.958 nan 8.310 nan 0.000 0.475 149 H N 0.834 119.902 119.070 -0.004 0.000 2.422 149 H HA -0.087 4.505 4.556 0.059 0.000 0.298 149 H C 2.020 177.386 175.328 0.064 0.000 1.098 149 H CA 2.145 58.259 56.048 0.111 0.000 1.315 149 H CB -1.407 28.411 29.762 0.093 0.000 1.382 149 H HN 0.609 nan 8.280 nan 0.000 0.523 150 V N -0.095 119.482 119.914 -0.562 0.000 2.490 150 V HA -0.197 3.958 4.120 0.058 0.000 0.250 150 V C 1.883 177.916 176.094 -0.103 0.000 1.061 150 V CA 1.920 64.031 62.300 -0.314 0.000 1.064 150 V CB -0.297 31.356 31.823 -0.283 0.000 0.670 150 V HN 0.166 nan 8.190 nan 0.000 0.461 151 D N 0.492 120.802 120.400 -0.151 0.000 2.117 151 D HA -0.128 4.547 4.640 0.058 0.000 0.197 151 D C 1.966 178.262 176.300 -0.007 0.000 0.987 151 D CA 1.680 55.669 54.000 -0.019 0.000 0.829 151 D CB -0.213 40.433 40.800 -0.257 0.000 0.961 151 D HN 0.564 nan 8.370 nan 0.000 0.460 152 F N 0.708 120.701 119.950 0.070 0.000 2.325 152 F HA 0.022 4.583 4.527 0.057 0.000 0.299 152 F C 2.502 178.385 175.800 0.138 0.000 1.090 152 F CA 0.473 58.524 58.000 0.085 0.000 1.392 152 F CB -0.562 38.441 39.000 0.005 0.000 1.053 152 F HN -0.115 nan 8.300 nan 0.000 0.521 153 M N -0.710 119.020 119.600 0.216 0.000 2.077 153 M HA -0.168 4.347 4.480 0.058 0.000 0.261 153 M C 2.236 178.568 176.300 0.053 0.000 1.070 153 M CA 1.374 56.742 55.300 0.113 0.000 1.125 153 M CB -0.623 32.005 32.600 0.046 0.000 1.339 153 M HN -0.070 nan 8.290 nan 0.000 0.409 154 V N -0.548 119.364 119.914 -0.003 0.000 2.343 154 V HA -0.286 3.869 4.120 0.058 0.000 0.247 154 V C 2.137 178.265 176.094 0.056 0.000 1.051 154 V CA 1.886 64.089 62.300 -0.162 0.000 1.036 154 V CB -0.990 30.616 31.823 -0.363 0.000 0.654 154 V HN 0.454 nan 8.190 nan 0.000 0.451 155 Y N 1.776 122.203 120.300 0.211 0.000 2.097 155 Y HA -0.309 4.279 4.550 0.062 0.000 0.282 155 Y C 2.597 178.580 175.900 0.137 0.000 1.152 155 Y CA 2.440 60.677 58.100 0.229 0.000 1.136 155 Y CB -0.279 38.250 38.460 0.116 0.000 0.975 155 Y HN 0.342 nan 8.280 nan 0.000 0.498 156 E N 0.662 120.937 120.200 0.126 0.000 2.077 156 E HA -0.183 4.202 4.350 0.058 0.000 0.193 156 E C 2.192 178.751 176.600 -0.067 0.000 0.989 156 E CA 1.602 58.016 56.400 0.022 0.000 0.800 156 E CB -0.628 29.165 29.700 0.156 0.000 0.746 156 E HN 0.534 nan 8.360 nan 0.000 0.452 157 A N 0.490 123.272 122.820 -0.062 0.000 1.902 157 A HA -0.111 4.245 4.320 0.058 0.000 0.217 157 A C 2.326 179.855 177.584 -0.092 0.000 1.181 157 A CA 1.428 53.417 52.037 -0.081 0.000 0.623 157 A CB -0.687 18.233 19.000 -0.133 0.000 0.818 157 A HN 0.348 nan 8.150 nan 0.000 0.443 158 L N -0.797 120.340 121.223 -0.143 0.000 2.056 158 L HA -0.168 4.207 4.340 0.058 0.000 0.207 158 L C 2.404 179.222 176.870 -0.088 0.000 1.078 158 L CA 1.701 56.472 54.840 -0.115 0.000 0.749 158 L CB -0.628 41.370 42.059 -0.101 0.000 0.901 158 L HN 0.387 nan 8.230 nan 0.000 0.433 159 D N 0.170 120.455 120.400 -0.192 0.000 2.144 159 D HA -0.173 4.502 4.640 0.058 0.000 0.199 159 D C 2.122 178.517 176.300 0.158 0.000 0.984 159 D CA 1.387 55.322 54.000 -0.110 0.000 0.834 159 D CB 0.204 40.845 40.800 -0.264 0.000 0.955 159 D HN 0.252 nan 8.370 nan 0.000 0.465 160 A N 0.002 122.898 122.820 0.127 0.000 1.898 160 A HA -0.077 4.278 4.320 0.058 0.000 0.216 160 A C 2.440 180.199 177.584 0.291 0.000 1.181 160 A CA 1.013 53.178 52.037 0.213 0.000 0.620 160 A CB -0.700 18.330 19.000 0.049 0.000 0.819 160 A HN 0.346 nan 8.150 nan 0.000 0.442 161 I N -0.093 120.580 120.570 0.171 0.000 2.315 161 I HA -0.232 3.973 4.170 0.058 0.000 0.248 161 I C 2.600 178.817 176.117 0.167 0.000 1.117 161 I CA 1.452 62.855 61.300 0.171 0.000 1.404 161 I CB -0.248 37.826 38.000 0.123 0.000 1.071 161 I HN 0.443 nan 8.210 nan 0.000 0.419 162 R N 0.466 121.034 120.500 0.114 0.000 2.293 162 R HA -0.200 4.175 4.340 0.058 0.000 0.219 162 R C 1.673 177.991 176.300 0.030 0.000 1.091 162 R CA 1.436 57.554 56.100 0.029 0.000 1.004 162 R CB -0.457 29.811 30.300 -0.054 0.000 0.865 162 R HN 0.324 nan 8.270 nan 0.000 0.469 163 Y N 0.323 120.730 120.300 0.178 0.000 2.420 163 Y HA -0.062 4.521 4.550 0.055 0.000 0.292 163 Y C 2.037 178.170 175.900 0.389 0.000 1.119 163 Y CA 0.934 59.209 58.100 0.291 0.000 1.229 163 Y CB 0.177 38.880 38.460 0.405 0.000 1.026 163 Y HN 0.101 nan 8.280 nan 0.000 0.554 164 L N -0.635 120.829 121.223 0.401 0.000 2.168 164 L HA 0.125 4.500 4.340 0.058 0.000 0.203 164 L C 0.425 177.337 176.870 0.070 0.000 1.078 164 L CA 1.455 56.327 54.840 0.053 0.000 0.780 164 L CB 0.345 42.219 42.059 -0.309 0.000 0.939 164 L HN -0.148 nan 8.230 nan 0.000 0.451 165 E N -0.606 119.643 120.200 0.082 0.000 2.675 165 E HA 0.257 4.642 4.350 0.058 0.000 0.236 165 E C -2.110 174.497 176.600 0.011 0.000 1.059 165 E CA -2.181 54.255 56.400 0.060 0.000 0.775 165 E CB 1.337 31.081 29.700 0.074 0.000 1.356 165 E HN 0.098 nan 8.360 nan 0.000 0.403 166 P HA -0.124 nan 4.420 nan 0.000 0.218 166 P C 0.562 177.661 177.300 -0.335 0.000 1.146 166 P CA 1.173 64.125 63.100 -0.246 0.000 0.813 166 P CB 0.194 31.676 31.700 -0.363 0.000 0.778 167 H N -2.010 117.059 119.070 -0.003 0.000 2.520 167 H HA 0.143 4.718 4.556 0.032 0.000 0.284 167 H C 1.726 177.040 175.328 -0.024 0.000 1.037 167 H CA 0.215 56.249 56.048 -0.022 0.000 1.168 167 H CB -0.642 29.090 29.762 -0.050 0.000 1.497 167 H HN 0.319 nan 8.280 nan 0.000 0.547 168 C N -0.283 119.067 119.300 0.085 0.000 2.419 168 C HA 0.009 4.505 4.460 0.058 0.000 0.281 168 C C 2.100 177.217 174.990 0.210 0.000 1.336 168 C CA 0.117 59.203 59.018 0.113 0.000 1.770 168 C CB -1.400 26.392 27.740 0.088 0.000 1.929 168 C HN 0.408 nan 8.230 nan 0.000 0.509 169 L N 0.515 121.846 121.223 0.180 0.000 2.585 169 L HA 0.133 4.508 4.340 0.058 0.000 0.226 169 L C 1.919 178.917 176.870 0.213 0.000 1.113 169 L CA 0.324 55.331 54.840 0.280 0.000 0.876 169 L CB -0.572 41.595 42.059 0.180 0.000 1.072 169 L HN 0.165 nan 8.230 nan 0.000 0.468 170 D N 0.498 120.963 120.400 0.110 0.000 2.133 170 D HA -0.231 4.444 4.640 0.058 0.000 0.192 170 D C 1.673 178.025 176.300 0.086 0.000 1.001 170 D CA 1.686 55.738 54.000 0.086 0.000 0.844 170 D CB -0.165 40.675 40.800 0.068 0.000 0.944 170 D HN 0.470 nan 8.370 nan 0.000 0.447 171 H N -2.063 116.829 119.070 -0.297 0.000 2.533 171 H HA 0.121 4.715 4.556 0.063 0.000 0.271 171 H C -0.159 174.639 175.328 -0.883 0.000 1.000 171 H CA -0.326 55.361 56.048 -0.603 0.000 1.149 171 H CB 0.111 29.421 29.762 -0.754 0.000 1.375 171 H HN 0.037 nan 8.280 nan 0.000 0.582 172 F N -0.109 119.930 119.950 0.149 0.000 2.660 172 F HA 0.274 4.834 4.527 0.055 0.000 0.352 172 F C -2.055 173.794 175.800 0.082 0.000 1.257 172 F CA -2.821 55.238 58.000 0.099 0.000 1.200 172 F CB 1.323 40.377 39.000 0.090 0.000 1.473 172 F HN -0.091 nan 8.300 nan 0.000 0.561 173 P HA -0.201 nan 4.420 nan 0.000 0.216 173 P C 1.185 178.564 177.300 0.131 0.000 1.150 173 P CA 1.794 64.965 63.100 0.118 0.000 0.843 173 P CB 0.070 31.809 31.700 0.067 0.000 0.787 174 N N -0.486 118.299 118.700 0.141 0.000 2.244 174 N HA -0.106 4.670 4.740 0.058 0.000 0.183 174 N C 1.700 177.305 175.510 0.157 0.000 1.016 174 N CA 0.690 53.812 53.050 0.120 0.000 0.866 174 N CB -1.003 37.537 38.487 0.089 0.000 0.980 174 N HN 0.116 nan 8.380 nan 0.000 0.430 175 L N 0.294 121.625 121.223 0.180 0.000 2.109 175 L HA -0.099 4.276 4.340 0.058 0.000 0.207 175 L C 2.602 179.623 176.870 0.252 0.000 1.086 175 L CA 1.105 56.056 54.840 0.185 0.000 0.760 175 L CB -0.429 41.714 42.059 0.141 0.000 0.910 175 L HN 0.314 nan 8.230 nan 0.000 0.437 176 Q N -0.351 119.568 119.800 0.200 0.000 2.079 176 Q HA -0.249 4.126 4.340 0.058 0.000 0.200 176 Q C 2.252 178.342 176.000 0.149 0.000 0.974 176 Q CA 1.498 57.398 55.803 0.161 0.000 0.840 176 Q CB -0.046 28.767 28.738 0.124 0.000 0.898 176 Q HN 0.489 nan 8.270 nan 0.000 0.430 177 Q N -0.343 119.540 119.800 0.138 0.000 2.119 177 Q HA -0.160 4.215 4.340 0.058 0.000 0.201 177 Q C 1.708 177.776 176.000 0.113 0.000 0.972 177 Q CA 1.254 57.115 55.803 0.098 0.000 0.847 177 Q CB -0.150 28.630 28.738 0.070 0.000 0.903 177 Q HN 0.337 nan 8.270 nan 0.000 0.433 178 F N 0.647 120.608 119.950 0.017 0.000 2.095 178 F HA -0.280 4.281 4.527 0.056 0.000 0.298 178 F C 1.815 177.669 175.800 0.090 0.000 1.104 178 F CA 1.320 59.327 58.000 0.011 0.000 1.232 178 F CB -0.077 38.941 39.000 0.030 0.000 0.987 178 F HN 0.037 nan 8.300 nan 0.000 0.475 179 M N 0.051 119.739 119.600 0.147 0.000 2.080 179 M HA -0.197 4.318 4.480 0.058 0.000 0.260 179 M C 2.352 178.700 176.300 0.080 0.000 1.068 179 M CA 1.767 57.164 55.300 0.161 0.000 1.109 179 M CB -1.691 31.040 32.600 0.219 0.000 1.342 179 M HN 0.159 nan 8.290 nan 0.000 0.405 180 S N -0.165 115.565 115.700 0.051 0.000 2.368 180 S HA -0.118 4.387 4.470 0.058 0.000 0.224 180 S C 1.957 176.537 174.600 -0.033 0.000 1.029 180 S CA 1.156 59.369 58.200 0.022 0.000 0.988 180 S CB -0.360 62.856 63.200 0.028 0.000 0.838 180 S HN 0.411 nan 8.310 nan 0.000 0.462 181 R N 0.852 121.309 120.500 -0.072 0.000 2.091 181 R HA -0.082 4.293 4.340 0.058 0.000 0.238 181 R C 1.963 178.205 176.300 -0.097 0.000 1.136 181 R CA 1.375 57.421 56.100 -0.089 0.000 0.959 181 R CB -0.287 29.918 30.300 -0.159 0.000 0.856 181 R HN 0.280 nan 8.270 nan 0.000 0.437 182 I N 1.262 121.695 120.570 -0.229 0.000 2.252 182 I HA -0.211 3.994 4.170 0.058 0.000 0.245 182 I C 1.800 177.784 176.117 -0.221 0.000 1.102 182 I CA 1.570 62.697 61.300 -0.289 0.000 1.385 182 I CB -1.077 36.551 38.000 -0.620 0.000 1.064 182 I HN 0.293 nan 8.210 nan 0.000 0.414 183 E N 0.659 120.742 120.200 -0.194 0.000 2.338 183 E HA -0.065 4.320 4.350 0.058 0.000 0.197 183 E C 1.964 178.529 176.600 -0.058 0.000 1.007 183 E CA 0.862 57.191 56.400 -0.119 0.000 0.849 183 E CB -0.011 29.671 29.700 -0.030 0.000 0.774 183 E HN 0.448 nan 8.360 nan 0.000 0.506 184 A N 0.601 123.399 122.820 -0.037 0.000 2.238 184 A HA 0.121 4.476 4.320 0.058 0.000 0.210 184 A C 0.841 178.436 177.584 0.019 0.000 1.179 184 A CA -0.202 51.831 52.037 -0.006 0.000 0.827 184 A CB 0.003 19.003 19.000 0.001 0.000 0.856 184 A HN 0.075 nan 8.150 nan 0.000 0.488 185 L N 0.576 121.818 121.223 0.031 0.000 2.513 185 L HA 0.073 4.448 4.340 0.058 0.000 0.272 185 L C -1.355 175.559 176.870 0.073 0.000 1.187 185 L CA -1.331 53.562 54.840 0.088 0.000 0.895 185 L CB 0.651 42.794 42.059 0.140 0.000 1.147 185 L HN 0.112 nan 8.230 nan 0.000 0.483 186 P HA -0.233 nan 4.420 nan 0.000 0.216 186 P C 1.536 178.859 177.300 0.040 0.000 1.157 186 P CA 1.698 64.823 63.100 0.042 0.000 0.880 186 P CB 0.139 31.859 31.700 0.033 0.000 0.791 187 S N -1.574 114.160 115.700 0.056 0.000 2.402 187 S HA -0.092 4.413 4.470 0.058 0.000 0.229 187 S C 1.907 176.547 174.600 0.067 0.000 1.021 187 S CA 0.960 59.184 58.200 0.041 0.000 0.974 187 S CB -1.229 61.971 63.200 0.001 0.000 0.800 187 S HN -0.069 nan 8.310 nan 0.000 0.484 188 I N 2.593 123.209 120.570 0.077 0.000 2.233 188 I HA -0.005 4.200 4.170 0.058 0.000 0.243 188 I C 2.604 178.724 176.117 0.005 0.000 1.093 188 I CA 1.364 62.696 61.300 0.052 0.000 1.380 188 I CB -1.276 36.730 38.000 0.010 0.000 1.067 188 I HN 0.359 nan 8.210 nan 0.000 0.413 189 K N 1.720 122.110 120.400 -0.016 0.000 2.044 189 K HA -0.171 4.184 4.320 0.058 0.000 0.210 189 K C 2.141 178.708 176.600 -0.056 0.000 1.049 189 K CA 2.003 58.258 56.287 -0.053 0.000 0.927 189 K CB -0.188 32.296 32.500 -0.026 0.000 0.713 189 K HN 0.223 nan 8.250 nan 0.000 0.443 190 A N -0.188 122.629 122.820 -0.005 0.000 1.930 190 A HA -0.151 4.205 4.320 0.058 0.000 0.217 190 A C 2.124 179.727 177.584 0.032 0.000 1.175 190 A CA 1.409 53.451 52.037 0.009 0.000 0.627 190 A CB -0.905 18.113 19.000 0.029 0.000 0.815 190 A HN 0.618 nan 8.150 nan 0.000 0.443 191 Y N 0.157 120.411 120.300 -0.076 0.000 2.200 191 Y HA -0.087 4.499 4.550 0.060 0.000 0.290 191 Y C 2.123 177.933 175.900 -0.150 0.000 1.137 191 Y CA 1.806 59.874 58.100 -0.054 0.000 1.163 191 Y CB -0.357 38.089 38.460 -0.023 0.000 0.988 191 Y HN 0.259 nan 8.280 nan 0.000 0.518 192 M N -0.246 119.042 119.600 -0.519 0.000 2.460 192 M HA -0.135 4.380 4.480 0.058 0.000 0.263 192 M C 1.262 177.230 176.300 -0.554 0.000 1.071 192 M CA 1.477 56.138 55.300 -1.065 0.000 1.096 192 M CB -0.109 31.952 32.600 -0.897 0.000 1.408 192 M HN 0.311 nan 8.290 nan 0.000 0.463 193 E N -0.214 119.826 120.200 -0.267 0.000 2.472 193 E HA 0.022 4.407 4.350 0.058 0.000 0.196 193 E C 0.801 177.363 176.600 -0.063 0.000 1.033 193 E CA -0.166 56.159 56.400 -0.125 0.000 0.886 193 E CB 0.500 30.154 29.700 -0.076 0.000 0.944 193 E HN 0.368 nan 8.360 nan 0.000 0.492 194 S N 0.716 116.374 115.700 -0.069 0.000 2.661 194 S HA 0.080 4.585 4.470 0.058 0.000 0.265 194 S C 0.852 175.466 174.600 0.025 0.000 1.225 194 S CA -0.636 57.563 58.200 -0.001 0.000 0.986 194 S CB 0.619 63.848 63.200 0.048 0.000 1.008 194 S HN 0.259 nan 8.310 nan 0.000 0.565 195 N N -0.290 118.436 118.700 0.043 0.000 2.270 195 N HA 0.073 4.848 4.740 0.058 0.000 0.198 195 N C 1.071 176.621 175.510 0.066 0.000 1.117 195 N CA -0.347 52.734 53.050 0.052 0.000 0.845 195 N CB 0.064 38.574 38.487 0.039 0.000 0.980 195 N HN 0.499 nan 8.380 nan 0.000 0.486 196 R N -0.189 120.365 120.500 0.090 0.000 2.223 196 R HA 0.113 4.488 4.340 0.058 0.000 0.198 196 R C -0.099 176.282 176.300 0.135 0.000 0.984 196 R CA -0.139 56.050 56.100 0.148 0.000 1.018 196 R CB -0.006 30.454 30.300 0.267 0.000 0.945 196 R HN 0.101 nan 8.270 nan 0.000 0.479 197 F N 1.890 121.706 119.950 -0.224 0.000 2.543 197 F HA 0.134 4.694 4.527 0.055 0.000 0.375 197 F C 0.167 175.905 175.800 -0.103 0.000 1.075 197 F CA -0.343 57.433 58.000 -0.373 0.000 1.225 197 F CB 0.345 39.039 39.000 -0.510 0.000 1.099 197 F HN -0.151 nan 8.300 nan 0.000 0.561 198 I N 7.923 128.087 120.570 -0.677 0.000 2.306 198 I HA 0.150 4.355 4.170 0.058 0.000 0.288 198 I C 0.860 176.481 176.117 -0.827 0.000 1.036 198 I CA -0.266 60.741 61.300 -0.489 0.000 1.221 198 I CB 1.377 39.236 38.000 -0.235 0.000 1.385 198 I HN 0.696 nan 8.210 nan 0.000 0.472 199 K N 6.265 126.360 120.400 -0.509 0.000 2.262 199 K HA 0.064 4.419 4.320 0.058 0.000 0.200 199 K C -0.067 176.543 176.600 0.016 0.000 1.049 199 K CA 0.553 56.689 56.287 -0.251 0.000 0.979 199 K CB 0.714 33.264 32.500 0.084 0.000 0.773 199 K HN 0.585 nan 8.250 nan 0.000 0.474 200 W N 0.970 122.126 121.300 -0.240 0.000 3.213 200 W HA 0.295 4.993 4.660 0.064 0.000 0.318 200 W C -2.939 173.454 176.519 -0.210 0.000 1.248 200 W CA -1.690 55.506 57.345 -0.248 0.000 1.187 200 W CB 1.530 30.873 29.460 -0.195 0.000 1.403 200 W HN -0.203 nan 8.180 nan 0.000 0.556 201 P HA 0.246 nan 4.420 nan 0.000 0.279 201 P C 0.584 177.132 177.300 -1.253 0.000 1.276 201 P CA -0.190 61.949 63.100 -1.602 0.000 0.801 201 P CB 1.721 32.697 31.700 -1.207 0.000 1.127 202 L N -0.798 119.504 121.223 -1.534 0.000 2.102 202 L HA 0.051 4.426 4.340 0.058 0.000 0.202 202 L C 1.350 177.830 176.870 -0.649 0.000 1.076 202 L CA 1.098 55.377 54.840 -0.935 0.000 0.761 202 L CB -0.554 40.947 42.059 -0.931 0.000 0.921 202 L HN 0.372 nan 8.230 nan 0.000 0.444 203 N N -0.335 117.930 118.700 -0.726 0.000 2.776 203 N HA 0.263 5.038 4.740 0.058 0.000 0.319 203 N C -0.019 175.177 175.510 -0.523 0.000 1.316 203 N CA -0.143 52.609 53.050 -0.497 0.000 0.890 203 N CB 0.189 38.257 38.487 -0.699 0.000 1.165 203 N HN -0.018 nan 8.380 nan 0.000 0.596 204 G N -0.570 108.079 108.800 -0.252 0.000 2.544 204 G HA2 -0.018 3.977 3.960 0.058 0.000 0.242 204 G HA3 -0.018 3.977 3.960 0.058 0.000 0.242 204 G C 0.773 175.385 174.900 -0.480 0.000 1.247 204 G CA -0.444 44.374 45.100 -0.470 0.000 0.840 204 G HN 0.542 nan 8.290 nan 0.000 0.578 205 W N 0.273 121.452 121.300 -0.203 0.000 2.331 205 W HA -0.128 4.566 4.660 0.057 0.000 0.291 205 W C 2.001 178.464 176.519 -0.093 0.000 1.214 205 W CA 1.494 58.760 57.345 -0.132 0.000 1.228 205 W CB -0.374 29.051 29.460 -0.058 0.000 1.135 205 W HN 0.806 nan 8.180 nan 0.000 0.537 206 H N -1.002 118.157 119.070 0.149 0.000 2.533 206 H HA 0.481 5.073 4.556 0.061 0.000 0.271 206 H C 0.685 176.063 175.328 0.084 0.000 1.000 206 H CA 0.440 56.544 56.048 0.093 0.000 1.149 206 H CB -0.985 28.816 29.762 0.065 0.000 1.375 206 H HN -0.163 nan 8.280 nan 0.000 0.582 207 A N 1.541 124.193 122.820 -0.280 0.000 2.371 207 A HA 0.088 4.443 4.320 0.058 0.000 0.257 207 A C 1.245 178.674 177.584 -0.258 0.000 1.089 207 A CA -0.529 51.319 52.037 -0.316 0.000 0.794 207 A CB 0.726 19.298 19.000 -0.712 0.000 1.029 207 A HN 0.250 nan 8.150 nan 0.000 0.488 208 Q N -0.076 119.571 119.800 -0.255 0.000 2.170 208 Q HA -0.040 4.335 4.340 0.058 0.000 0.203 208 Q C -0.225 175.508 176.000 -0.444 0.000 0.976 208 Q CA 1.280 56.934 55.803 -0.248 0.000 0.858 208 Q CB -0.221 28.418 28.738 -0.166 0.000 0.907 208 Q HN 0.666 nan 8.270 nan 0.000 0.433 209 F N -1.012 118.453 119.950 -0.809 0.000 2.565 209 F HA 0.508 5.058 4.527 0.038 0.000 0.313 209 F C 0.728 176.218 175.800 -0.516 0.000 1.091 209 F CA 0.001 57.560 58.000 -0.736 0.000 0.915 209 F CB 1.886 40.166 39.000 -1.201 0.000 1.208 209 F HN 0.215 nan 8.300 nan 0.000 0.453 210 G N 2.891 110.842 108.800 -1.414 0.000 2.153 210 G HA2 -0.199 3.796 3.960 0.058 0.000 0.252 210 G HA3 -0.199 3.796 3.960 0.058 0.000 0.252 210 G C 0.639 174.979 174.900 -0.934 0.000 0.994 210 G CA 0.361 44.729 45.100 -1.220 0.000 0.698 210 G HN 1.667 nan 8.290 nan 0.000 0.521 211 G N -0.454 108.027 108.800 -0.531 0.000 3.863 211 G HA2 0.611 4.606 3.960 0.058 0.000 0.290 211 G HA3 0.611 4.606 3.960 0.058 0.000 0.290 211 G C 0.899 175.771 174.900 -0.047 0.000 1.018 211 G CA 0.894 45.760 45.100 -0.389 0.000 0.824 211 G HN 0.980 nan 8.290 nan 0.000 0.507 212 G N 0.045 108.971 108.800 0.209 0.000 2.468 212 G HA2 0.284 4.279 3.960 0.058 0.000 0.264 212 G HA3 0.284 4.279 3.960 0.058 0.000 0.264 212 G C 0.251 175.390 174.900 0.399 0.000 1.460 212 G CA 0.030 45.304 45.100 0.291 0.000 1.060 212 G HN 0.021 nan 8.290 nan 0.000 0.543 213 D N -0.839 119.723 120.400 0.269 0.000 2.423 213 D HA 0.420 5.095 4.640 0.058 0.000 0.208 213 D C 0.803 177.205 176.300 0.170 0.000 1.068 213 D CA 0.704 54.856 54.000 0.253 0.000 0.860 213 D CB 0.874 41.751 40.800 0.127 0.000 0.992 213 D HN 0.490 nan 8.370 nan 0.000 0.504 214 A N 0.360 123.133 122.820 -0.078 0.000 2.587 214 A HA 0.626 4.982 4.320 0.058 0.000 0.293 214 A C -2.737 174.175 177.584 -1.121 0.000 1.087 214 A CA -1.248 50.500 52.037 -0.481 0.000 0.692 214 A CB 1.129 19.979 19.000 -0.251 0.000 1.291 214 A HN -0.228 nan 8.150 nan 0.000 0.407 215 P HA 0.289 nan 4.420 nan 0.000 0.268 215 P C -2.141 174.729 177.300 -0.717 0.000 1.208 215 P CA -0.242 61.866 63.100 -1.654 0.000 0.777 215 P CB -0.187 30.975 31.700 -0.897 0.000 0.875 216 P HA 0.000 nan 4.420 nan 0.000 0.216 216 P CA 0.000 63.008 63.100 -0.154 0.000 0.800 216 P CB 0.000 31.689 31.700 -0.017 0.000 0.726