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 1jr9_1_A DATA FIRST_RESID 2 DATA SEQUENCE KFELPELPYA YDALEPTIDK ETMNIHHTKH HNTYVTKLNG ALEGHEDLKN DATA SEQUENCE KSLNDLISNL DAVPENIRTA VRNNGGGHAN HSLFWKLMSP NGGGKPTGEV DATA SEQUENCE ADKINDKYGS FEKFQEEFAA AAAGRFGSGW AWLVVNNGEI EIMSTPIQDN DATA SEQUENCE PLMEGKKPIL GLDVWEHAYY LKYQNKRPDY ISAFWNVVNW DEVAAQYSQA DATA SEQUENCE A 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.556 176.600 -0.074 0.000 0.988 2 K CA 0.000 56.198 56.287 -0.148 0.000 0.838 2 K CB 0.000 32.305 32.500 -0.326 0.000 1.064 3 F N 2.801 122.735 119.950 -0.027 0.000 2.411 3 F HA 0.593 5.120 4.527 -0.000 0.000 0.355 3 F C 0.410 176.168 175.800 -0.069 0.000 1.117 3 F CA -0.653 57.314 58.000 -0.055 0.000 1.139 3 F CB 1.294 40.187 39.000 -0.178 0.000 1.120 3 F HN 0.263 nan 8.300 nan 0.000 0.493 4 E N 3.355 123.683 120.200 0.213 0.000 2.312 4 E HA 0.354 4.704 4.350 -0.000 0.000 0.267 4 E C -1.147 175.523 176.600 0.116 0.000 0.894 4 E CA -1.210 55.256 56.400 0.110 0.000 0.773 4 E CB 3.066 32.825 29.700 0.097 0.000 1.241 4 E HN 0.512 nan 8.360 nan 0.000 0.432 5 L N 3.844 125.073 121.223 0.010 0.000 2.410 5 L HA 0.264 4.604 4.340 -0.000 0.000 0.273 5 L C -1.973 174.923 176.870 0.043 0.000 1.144 5 L CA -1.280 53.509 54.840 -0.083 0.000 0.863 5 L CB 0.484 42.420 42.059 -0.206 0.000 1.140 5 L HN 0.407 nan 8.230 nan 0.000 0.463 6 P HA 0.099 nan 4.420 nan 0.000 0.276 6 P C -1.251 176.191 177.300 0.237 0.000 1.244 6 P CA -0.485 62.738 63.100 0.205 0.000 0.801 6 P CB 0.916 32.783 31.700 0.277 0.000 1.006 7 E N 1.087 121.366 120.200 0.131 0.000 2.283 7 E HA 0.228 4.578 4.350 -0.000 0.000 0.278 7 E C -0.726 175.806 176.600 -0.113 0.000 1.027 7 E CA -0.796 55.624 56.400 0.034 0.000 0.843 7 E CB 0.403 30.109 29.700 0.009 0.000 1.062 7 E HN 0.187 nan 8.360 nan 0.000 0.401 8 L N 7.433 128.428 121.223 -0.380 0.000 2.477 8 L HA 0.122 4.462 4.340 -0.000 0.000 0.272 8 L C -1.478 175.051 176.870 -0.567 0.000 1.157 8 L CA -1.506 52.912 54.840 -0.703 0.000 0.889 8 L CB 0.850 42.234 42.059 -1.125 0.000 1.158 8 L HN 0.654 nan 8.230 nan 0.000 0.473 9 P HA -0.103 nan 4.420 nan 0.000 0.236 9 P C -1.068 176.107 177.300 -0.208 0.000 1.172 9 P CA 0.909 63.833 63.100 -0.294 0.000 0.759 9 P CB -0.184 31.424 31.700 -0.154 0.000 0.843 10 Y N -3.591 116.632 120.300 -0.128 0.000 2.670 10 Y HA 0.705 5.255 4.550 -0.000 0.000 0.334 10 Y C -0.272 175.536 175.900 -0.154 0.000 1.185 10 Y CA -2.660 55.374 58.100 -0.111 0.000 1.053 10 Y CB -0.016 38.388 38.460 -0.093 0.000 1.298 10 Y HN -0.090 nan 8.280 nan 0.000 0.459 11 A N 0.281 123.219 122.820 0.197 0.000 2.455 11 A HA 0.189 4.509 4.320 -0.000 0.000 0.244 11 A C -0.143 177.539 177.584 0.164 0.000 1.099 11 A CA 0.114 52.245 52.037 0.156 0.000 0.786 11 A CB -0.333 18.743 19.000 0.126 0.000 1.051 11 A HN 0.848 nan 8.150 nan 0.000 0.508 12 Y N -0.277 120.034 120.300 0.019 0.000 2.457 12 Y HA -0.041 4.509 4.550 -0.000 0.000 0.292 12 Y C 1.793 177.706 175.900 0.021 0.000 1.125 12 Y CA 1.477 59.579 58.100 0.003 0.000 1.254 12 Y CB 0.162 38.601 38.460 -0.035 0.000 1.012 12 Y HN 0.770 nan 8.280 nan 0.000 0.555 13 D N -1.182 119.314 120.400 0.159 0.000 2.369 13 D HA 0.122 4.762 4.640 -0.000 0.000 0.211 13 D C 1.397 177.713 176.300 0.027 0.000 1.077 13 D CA 0.427 54.476 54.000 0.081 0.000 0.842 13 D CB -0.254 40.585 40.800 0.065 0.000 0.947 13 D HN 0.130 nan 8.370 nan 0.000 0.509 14 A N 0.459 123.286 122.820 0.011 0.000 2.250 14 A HA 0.244 4.564 4.320 -0.000 0.000 0.208 14 A C 1.286 178.759 177.584 -0.186 0.000 1.254 14 A CA 0.251 52.242 52.037 -0.076 0.000 0.858 14 A CB -0.649 18.310 19.000 -0.068 0.000 0.820 14 A HN 0.369 nan 8.150 nan 0.000 0.484 15 L N -2.322 118.832 121.223 -0.115 0.000 3.759 15 L HA 0.133 4.473 4.340 -0.000 0.000 0.355 15 L C 1.447 178.309 176.870 -0.013 0.000 1.271 15 L CA -0.137 54.639 54.840 -0.107 0.000 1.142 15 L CB -0.016 41.952 42.059 -0.152 0.000 1.474 15 L HN 0.209 nan 8.230 nan 0.000 0.624 16 E N 1.691 121.891 120.200 0.000 0.000 2.169 16 E HA -0.218 4.132 4.350 -0.000 0.000 0.202 16 E C -0.639 175.975 176.600 0.025 0.000 1.016 16 E CA 1.946 58.360 56.400 0.023 0.000 0.817 16 E CB -0.466 29.245 29.700 0.017 0.000 0.736 16 E HN 0.457 nan 8.360 nan 0.000 0.462 17 P HA -0.072 nan 4.420 nan 0.000 0.214 17 P C 1.470 178.807 177.300 0.061 0.000 1.162 17 P CA 1.401 64.519 63.100 0.029 0.000 0.874 17 P CB -0.228 31.487 31.700 0.026 0.000 0.784 18 T N 0.642 115.250 114.554 0.090 0.000 2.623 18 T HA 0.041 4.391 4.350 -0.000 0.000 0.254 18 T C 1.106 175.956 174.700 0.250 0.000 1.075 18 T CA 0.826 63.032 62.100 0.178 0.000 1.177 18 T CB -0.650 68.308 68.868 0.151 0.000 0.869 18 T HN -0.033 nan 8.240 nan 0.000 0.403 19 I N 3.505 124.203 120.570 0.212 0.000 2.321 19 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 19 I C -0.268 175.934 176.117 0.141 0.000 0.998 19 I CA -0.934 60.511 61.300 0.242 0.000 1.227 19 I CB 1.001 39.159 38.000 0.264 0.000 1.368 19 I HN 0.382 nan 8.210 nan 0.000 0.466 20 D N 7.379 127.847 120.400 0.113 0.000 2.434 20 D HA -0.063 4.577 4.640 -0.000 0.000 0.252 20 D C 1.061 177.421 176.300 0.100 0.000 1.185 20 D CA -0.347 53.697 54.000 0.074 0.000 0.886 20 D CB 0.981 41.803 40.800 0.037 0.000 1.148 20 D HN 0.721 nan 8.370 nan 0.000 0.483 21 K N 2.529 122.984 120.400 0.092 0.000 2.207 21 K HA -0.368 3.952 4.320 -0.000 0.000 0.208 21 K C 1.552 178.243 176.600 0.151 0.000 1.046 21 K CA 1.779 58.143 56.287 0.128 0.000 0.929 21 K CB -0.209 32.355 32.500 0.107 0.000 0.720 21 K HN 0.588 nan 8.250 nan 0.000 0.463 22 E N 0.547 120.809 120.200 0.103 0.000 2.038 22 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 22 E C 1.638 178.319 176.600 0.133 0.000 1.000 22 E CA 2.056 58.511 56.400 0.092 0.000 0.803 22 E CB -0.062 29.672 29.700 0.057 0.000 0.750 22 E HN 0.472 nan 8.360 nan 0.000 0.448 23 T N 1.114 115.757 114.554 0.148 0.000 2.821 23 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 23 T C 1.797 176.664 174.700 0.279 0.000 1.046 23 T CA 1.154 63.371 62.100 0.194 0.000 1.139 23 T CB -0.075 68.893 68.868 0.167 0.000 0.871 23 T HN 0.162 nan 8.240 nan 0.000 0.454 24 M N 1.866 121.616 119.600 0.250 0.000 2.106 24 M HA -0.127 4.353 4.480 -0.000 0.000 0.259 24 M C 2.216 178.707 176.300 0.318 0.000 1.068 24 M CA 1.277 56.712 55.300 0.225 0.000 1.100 24 M CB -1.375 31.303 32.600 0.130 0.000 1.351 24 M HN 0.364 nan 8.290 nan 0.000 0.404 25 N N 0.635 119.596 118.700 0.435 0.000 2.080 25 N HA -0.123 4.617 4.740 -0.000 0.000 0.189 25 N C 1.792 177.485 175.510 0.304 0.000 1.036 25 N CA 1.287 54.597 53.050 0.433 0.000 0.846 25 N CB 0.114 38.651 38.487 0.084 0.000 1.015 25 N HN 0.294 nan 8.380 nan 0.000 0.423 26 I N 0.628 121.330 120.570 0.221 0.000 2.090 26 I HA -0.274 3.896 4.170 -0.000 0.000 0.236 26 I C 2.490 178.757 176.117 0.249 0.000 1.064 26 I CA 1.179 62.569 61.300 0.150 0.000 1.324 26 I CB -1.038 37.039 38.000 0.128 0.000 1.044 26 I HN 0.356 nan 8.210 nan 0.000 0.399 27 H N -0.339 118.918 119.070 0.313 0.000 2.466 27 H HA -0.278 4.278 4.556 -0.000 0.000 0.297 27 H C 2.235 177.870 175.328 0.512 0.000 1.113 27 H CA 1.848 58.182 56.048 0.477 0.000 1.273 27 H CB 0.115 30.209 29.762 0.553 0.000 1.371 27 H HN 0.438 nan 8.280 nan 0.000 0.528 28 H N -0.446 118.792 119.070 0.281 0.000 2.355 28 H HA -0.047 4.509 4.556 0.000 0.000 0.312 28 H C 2.115 177.546 175.328 0.171 0.000 1.051 28 H CA 1.573 57.738 56.048 0.194 0.000 1.389 28 H CB 0.166 29.823 29.762 -0.174 0.000 1.455 28 H HN 0.427 nan 8.280 nan 0.000 0.575 29 T N -1.077 113.577 114.554 0.167 0.000 3.160 29 T HA 0.090 4.440 4.350 -0.000 0.000 0.257 29 T C 1.298 175.958 174.700 -0.066 0.000 1.147 29 T CA 0.179 62.300 62.100 0.035 0.000 1.064 29 T CB 0.326 69.268 68.868 0.123 0.000 0.949 29 T HN 0.056 nan 8.240 nan 0.000 0.526 30 K N 0.217 120.559 120.400 -0.096 0.000 2.831 30 K HA 0.280 4.600 4.320 -0.000 0.000 0.251 30 K C 2.121 178.536 176.600 -0.308 0.000 1.221 30 K CA 0.204 56.349 56.287 -0.236 0.000 0.976 30 K CB -0.925 31.356 32.500 -0.365 0.000 1.745 30 K HN 0.209 nan 8.250 nan 0.000 0.414 31 H N 1.254 120.171 119.070 -0.255 0.000 2.371 31 H HA -0.208 4.348 4.556 -0.000 0.000 0.292 31 H C 2.185 177.157 175.328 -0.594 0.000 1.066 31 H CA 2.326 58.072 56.048 -0.504 0.000 1.153 31 H CB -0.864 28.582 29.762 -0.527 0.000 1.375 31 H HN 0.488 nan 8.280 nan 0.000 0.558 32 H N 0.684 119.545 119.070 -0.348 0.000 2.255 32 H HA -0.219 4.337 4.556 -0.000 0.000 0.290 32 H C 2.520 177.785 175.328 -0.105 0.000 1.087 32 H CA 1.393 57.338 56.048 -0.172 0.000 1.213 32 H CB 0.002 29.755 29.762 -0.015 0.000 1.349 32 H HN 0.340 nan 8.280 nan 0.000 0.487 33 N N -0.463 118.168 118.700 -0.115 0.000 2.049 33 N HA -0.197 4.543 4.740 -0.000 0.000 0.198 33 N C 1.729 177.158 175.510 -0.135 0.000 1.030 33 N CA 2.458 55.402 53.050 -0.178 0.000 0.870 33 N CB -0.392 37.991 38.487 -0.174 0.000 1.045 33 N HN 0.385 nan 8.380 nan 0.000 0.434 34 T N 0.475 114.904 114.554 -0.207 0.000 2.624 34 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 34 T C 1.591 176.223 174.700 -0.114 0.000 1.041 34 T CA 1.851 63.823 62.100 -0.213 0.000 1.159 34 T CB -0.608 68.052 68.868 -0.346 0.000 0.863 34 T HN 0.328 nan 8.240 nan 0.000 0.434 35 Y N 0.998 121.304 120.300 0.009 0.000 2.114 35 Y HA -0.118 4.432 4.550 -0.000 0.000 0.282 35 Y C 2.625 178.510 175.900 -0.026 0.000 1.165 35 Y CA -0.014 58.103 58.100 0.028 0.000 1.148 35 Y CB -1.347 37.177 38.460 0.106 0.000 0.972 35 Y HN 0.046 nan 8.280 nan 0.000 0.504 36 V N -0.832 119.137 119.914 0.092 0.000 2.594 36 V HA -0.290 3.830 4.120 -0.000 0.000 0.253 36 V C 2.124 178.183 176.094 -0.058 0.000 1.069 36 V CA 2.200 64.424 62.300 -0.128 0.000 1.082 36 V CB -1.061 30.665 31.823 -0.163 0.000 0.680 36 V HN 0.456 nan 8.190 nan 0.000 0.469 37 T N -0.486 114.054 114.554 -0.023 0.000 2.643 37 T HA -0.113 4.237 4.350 -0.000 0.000 0.256 37 T C 2.024 176.735 174.700 0.018 0.000 1.061 37 T CA 0.994 63.087 62.100 -0.012 0.000 1.163 37 T CB -0.229 68.621 68.868 -0.030 0.000 0.865 37 T HN 0.284 nan 8.240 nan 0.000 0.407 38 K N 1.066 121.487 120.400 0.035 0.000 2.144 38 K HA -0.122 4.198 4.320 -0.000 0.000 0.209 38 K C 2.169 178.806 176.600 0.063 0.000 1.047 38 K CA 0.912 57.233 56.287 0.057 0.000 0.927 38 K CB -0.888 31.669 32.500 0.095 0.000 0.716 38 K HN 0.200 nan 8.250 nan 0.000 0.454 39 L N 2.298 123.557 121.223 0.060 0.000 1.937 39 L HA -0.158 4.182 4.340 -0.000 0.000 0.213 39 L C 1.735 178.667 176.870 0.103 0.000 1.077 39 L CA 1.839 56.717 54.840 0.063 0.000 0.758 39 L CB -1.041 41.011 42.059 -0.012 0.000 0.888 39 L HN 0.147 nan 8.230 nan 0.000 0.433 40 N N 0.159 118.926 118.700 0.112 0.000 2.132 40 N HA -0.167 4.573 4.740 -0.000 0.000 0.191 40 N C 1.541 177.090 175.510 0.066 0.000 1.015 40 N CA 1.565 54.677 53.050 0.104 0.000 0.864 40 N CB -0.666 37.861 38.487 0.067 0.000 1.006 40 N HN 0.602 nan 8.380 nan 0.000 0.430 41 G N -0.845 107.988 108.800 0.055 0.000 3.026 41 G HA2 0.275 4.235 3.960 -0.000 0.000 0.208 41 G HA3 0.275 4.235 3.960 -0.000 0.000 0.208 41 G C 1.237 176.176 174.900 0.065 0.000 1.169 41 G CA 0.606 45.735 45.100 0.049 0.000 0.788 41 G HN 0.413 nan 8.290 nan 0.000 0.533 42 A N 0.116 122.982 122.820 0.077 0.000 1.984 42 A HA 0.367 4.687 4.320 -0.000 0.000 0.203 42 A C 1.922 179.583 177.584 0.129 0.000 1.292 42 A CA 0.011 52.098 52.037 0.082 0.000 0.782 42 A CB -0.017 19.012 19.000 0.047 0.000 0.924 42 A HN 0.235 nan 8.150 nan 0.000 0.475 43 L N 0.725 122.015 121.223 0.111 0.000 2.622 43 L HA 0.031 4.371 4.340 -0.000 0.000 0.233 43 L C 0.692 177.658 176.870 0.160 0.000 1.156 43 L CA 0.071 54.993 54.840 0.136 0.000 0.866 43 L CB -0.445 41.667 42.059 0.090 0.000 0.980 43 L HN 0.301 nan 8.230 nan 0.000 0.448 44 E N 1.224 121.503 120.200 0.131 0.000 2.292 44 E HA 0.241 4.591 4.350 -0.000 0.000 0.265 44 E C 1.067 177.692 176.600 0.041 0.000 1.093 44 E CA 0.827 57.268 56.400 0.069 0.000 0.922 44 E CB 0.106 29.834 29.700 0.047 0.000 1.001 44 E HN 0.313 nan 8.360 nan 0.000 0.444 45 G N 4.962 113.752 108.800 -0.016 0.000 2.254 45 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.225 45 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.225 45 G C 0.095 174.880 174.900 -0.191 0.000 1.003 45 G CA 0.097 45.125 45.100 -0.120 0.000 0.622 45 G HN 0.658 nan 8.290 nan 0.000 0.507 46 H N 1.568 120.636 119.070 -0.003 0.000 2.820 46 H HA 0.306 4.862 4.556 -0.000 0.000 0.248 46 H C 1.431 176.754 175.328 -0.008 0.000 1.714 46 H CA 0.475 56.522 56.048 -0.001 0.000 1.334 46 H CB 0.437 30.203 29.762 0.006 0.000 1.693 46 H HN 0.647 nan 8.280 nan 0.000 0.548 47 E N 1.917 122.140 120.200 0.039 0.000 2.063 47 E HA -0.294 4.056 4.350 -0.000 0.000 0.221 47 E C 1.417 178.031 176.600 0.023 0.000 1.052 47 E CA 2.370 58.779 56.400 0.015 0.000 0.891 47 E CB 0.242 29.941 29.700 -0.002 0.000 0.792 47 E HN 0.699 nan 8.360 nan 0.000 0.482 48 D N 0.266 120.684 120.400 0.029 0.000 2.203 48 D HA -0.226 4.414 4.640 -0.000 0.000 0.199 48 D C 2.071 178.385 176.300 0.023 0.000 0.997 48 D CA 1.289 55.302 54.000 0.022 0.000 0.863 48 D CB -0.672 40.143 40.800 0.025 0.000 0.928 48 D HN 0.324 nan 8.370 nan 0.000 0.458 49 L N -0.231 121.017 121.223 0.042 0.000 2.023 49 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 49 L C 2.632 179.510 176.870 0.013 0.000 1.073 49 L CA 1.177 56.040 54.840 0.038 0.000 0.745 49 L CB -0.563 41.529 42.059 0.055 0.000 0.900 49 L HN 0.003 nan 8.230 nan 0.000 0.435 50 K N 0.462 120.864 120.400 0.004 0.000 2.589 50 K HA -0.180 4.140 4.320 -0.000 0.000 0.195 50 K C 0.738 177.282 176.600 -0.093 0.000 1.042 50 K CA 1.136 57.389 56.287 -0.057 0.000 0.940 50 K CB -0.031 32.447 32.500 -0.037 0.000 0.776 50 K HN 0.289 nan 8.250 nan 0.000 0.487 51 N N -0.058 118.611 118.700 -0.052 0.000 2.203 51 N HA 0.070 4.810 4.740 -0.000 0.000 0.207 51 N C -1.041 174.448 175.510 -0.036 0.000 1.130 51 N CA 0.045 53.064 53.050 -0.051 0.000 0.861 51 N CB 0.788 39.259 38.487 -0.027 0.000 1.005 51 N HN 0.012 nan 8.380 nan 0.000 0.507 52 K N 0.314 120.699 120.400 -0.024 0.000 2.156 52 K HA 0.377 4.697 4.320 -0.000 0.000 0.254 52 K C -0.051 176.584 176.600 0.059 0.000 0.950 52 K CA -0.686 55.613 56.287 0.020 0.000 0.849 52 K CB 1.470 33.996 32.500 0.043 0.000 1.100 52 K HN 0.058 nan 8.250 nan 0.000 0.434 53 S N 1.797 117.551 115.700 0.091 0.000 2.572 53 S HA -0.011 4.459 4.470 -0.000 0.000 0.279 53 S C 1.231 175.992 174.600 0.269 0.000 1.341 53 S CA -0.636 57.665 58.200 0.168 0.000 1.043 53 S CB 0.655 63.920 63.200 0.109 0.000 0.887 53 S HN 0.672 nan 8.310 nan 0.000 0.516 54 L N 2.392 123.880 121.223 0.441 0.000 2.064 54 L HA -0.230 4.110 4.340 -0.000 0.000 0.216 54 L C 2.031 178.953 176.870 0.088 0.000 1.077 54 L CA 2.086 57.082 54.840 0.259 0.000 0.766 54 L CB -1.068 40.980 42.059 -0.018 0.000 0.890 54 L HN 0.778 nan 8.230 nan 0.000 0.435 55 N N 0.022 118.759 118.700 0.062 0.000 2.028 55 N HA -0.193 4.547 4.740 -0.000 0.000 0.194 55 N C 1.503 177.021 175.510 0.012 0.000 1.050 55 N CA 1.842 54.897 53.050 0.008 0.000 0.848 55 N CB -0.616 37.873 38.487 0.005 0.000 1.038 55 N HN 0.451 nan 8.380 nan 0.000 0.423 56 D N 1.277 121.698 120.400 0.035 0.000 2.103 56 D HA -0.159 4.481 4.640 -0.000 0.000 0.190 56 D C 2.077 178.394 176.300 0.028 0.000 0.997 56 D CA 0.552 54.567 54.000 0.025 0.000 0.833 56 D CB -0.721 40.099 40.800 0.034 0.000 0.961 56 D HN 0.094 nan 8.370 nan 0.000 0.447 57 L N 0.702 121.963 121.223 0.063 0.000 2.010 57 L HA -0.210 4.130 4.340 -0.000 0.000 0.219 57 L C 1.995 178.877 176.870 0.021 0.000 1.077 57 L CA 1.671 56.550 54.840 0.066 0.000 0.773 57 L CB -0.716 41.434 42.059 0.151 0.000 0.892 57 L HN 0.027 nan 8.230 nan 0.000 0.436 58 I N -0.865 119.705 120.570 -0.000 0.000 2.252 58 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 58 I C 2.484 178.567 176.117 -0.056 0.000 1.102 58 I CA 1.272 62.544 61.300 -0.047 0.000 1.385 58 I CB -1.453 36.495 38.000 -0.086 0.000 1.064 58 I HN 0.282 nan 8.210 nan 0.000 0.414 59 S N 0.811 116.483 115.700 -0.047 0.000 2.426 59 S HA -0.214 4.256 4.470 -0.000 0.000 0.220 59 S C 1.028 175.604 174.600 -0.040 0.000 1.040 59 S CA 1.217 59.387 58.200 -0.050 0.000 1.094 59 S CB -0.722 62.456 63.200 -0.036 0.000 1.072 59 S HN 0.449 nan 8.310 nan 0.000 0.415 60 N N 1.926 120.610 118.700 -0.025 0.000 2.671 60 N HA 0.127 4.867 4.740 -0.000 0.000 0.274 60 N C -0.126 175.372 175.510 -0.020 0.000 1.188 60 N CA -0.155 52.883 53.050 -0.020 0.000 1.065 60 N CB 0.205 38.686 38.487 -0.011 0.000 1.415 60 N HN 0.066 nan 8.380 nan 0.000 0.511 61 L N 1.138 122.344 121.223 -0.027 0.000 2.650 61 L HA 0.018 4.358 4.340 -0.000 0.000 0.235 61 L C 1.086 177.942 176.870 -0.024 0.000 1.149 61 L CA 1.078 55.902 54.840 -0.028 0.000 0.887 61 L CB -0.402 41.636 42.059 -0.036 0.000 1.021 61 L HN 0.498 nan 8.230 nan 0.000 0.441 62 D N -0.730 119.659 120.400 -0.019 0.000 2.259 62 D HA 0.066 4.706 4.640 -0.000 0.000 0.216 62 D C 2.069 178.362 176.300 -0.013 0.000 0.961 62 D CA 1.039 55.029 54.000 -0.015 0.000 0.878 62 D CB 0.377 41.169 40.800 -0.013 0.000 1.009 62 D HN 0.242 nan 8.370 nan 0.000 0.490 63 A N 1.157 123.971 122.820 -0.010 0.000 2.194 63 A HA -0.077 4.243 4.320 -0.000 0.000 0.220 63 A C 1.274 178.851 177.584 -0.011 0.000 1.162 63 A CA 0.695 52.729 52.037 -0.005 0.000 0.674 63 A CB -0.643 18.358 19.000 0.000 0.000 0.789 63 A HN 0.175 nan 8.150 nan 0.000 0.470 64 V N -2.044 117.856 119.914 -0.024 0.000 2.498 64 V HA 0.463 4.583 4.120 -0.000 0.000 0.279 64 V C -2.462 173.601 176.094 -0.050 0.000 1.048 64 V CA -2.852 59.417 62.300 -0.052 0.000 0.967 64 V CB 0.890 32.676 31.823 -0.062 0.000 0.988 64 V HN 0.207 nan 8.190 nan 0.000 0.473 65 P HA 0.123 nan 4.420 nan 0.000 0.267 65 P C 0.287 177.565 177.300 -0.036 0.000 1.200 65 P CA 0.100 63.180 63.100 -0.033 0.000 0.772 65 P CB 1.064 32.756 31.700 -0.013 0.000 0.855 66 E N 2.178 122.370 120.200 -0.014 0.000 2.086 66 E HA -0.269 4.081 4.350 -0.000 0.000 0.200 66 E C 1.696 178.290 176.600 -0.010 0.000 1.012 66 E CA 1.850 58.244 56.400 -0.009 0.000 0.812 66 E CB -1.136 28.565 29.700 0.000 0.000 0.743 66 E HN 0.521 nan 8.360 nan 0.000 0.453 67 N N 0.047 118.746 118.700 -0.002 0.000 2.322 67 N HA -0.161 4.579 4.740 -0.000 0.000 0.189 67 N C 1.169 176.675 175.510 -0.007 0.000 1.012 67 N CA 1.563 54.617 53.050 0.007 0.000 0.880 67 N CB 0.057 38.564 38.487 0.033 0.000 0.967 67 N HN 0.508 nan 8.380 nan 0.000 0.439 68 I N -5.401 115.142 120.570 -0.045 0.000 4.453 68 I HA 0.315 4.485 4.170 -0.000 0.000 0.342 68 I C 1.459 177.541 176.117 -0.059 0.000 1.341 68 I CA -0.463 60.801 61.300 -0.059 0.000 1.217 68 I CB 0.112 38.035 38.000 -0.129 0.000 1.545 68 I HN -0.200 nan 8.210 nan 0.000 0.557 69 R N 1.864 122.334 120.500 -0.049 0.000 2.094 69 R HA -0.131 4.209 4.340 -0.000 0.000 0.239 69 R C 1.928 178.215 176.300 -0.022 0.000 1.137 69 R CA 2.990 59.067 56.100 -0.038 0.000 0.943 69 R CB -0.553 29.730 30.300 -0.028 0.000 0.850 69 R HN 0.418 nan 8.270 nan 0.000 0.433 70 T N 0.332 114.880 114.554 -0.009 0.000 2.635 70 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 70 T C 1.797 176.503 174.700 0.011 0.000 1.040 70 T CA 1.694 63.797 62.100 0.005 0.000 1.156 70 T CB -0.562 68.315 68.868 0.016 0.000 0.863 70 T HN 0.517 nan 8.240 nan 0.000 0.430 71 A N 0.759 123.587 122.820 0.014 0.000 1.940 71 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 71 A C 2.546 180.140 177.584 0.016 0.000 1.176 71 A CA 1.556 53.609 52.037 0.026 0.000 0.631 71 A CB -0.991 18.025 19.000 0.027 0.000 0.814 71 A HN 0.389 nan 8.150 nan 0.000 0.446 72 V N -0.322 119.590 119.914 -0.003 0.000 2.809 72 V HA -0.174 3.946 4.120 -0.000 0.000 0.256 72 V C 2.457 178.538 176.094 -0.022 0.000 1.080 72 V CA 1.973 64.269 62.300 -0.006 0.000 1.102 72 V CB -0.838 30.977 31.823 -0.014 0.000 0.705 72 V HN 0.627 nan 8.190 nan 0.000 0.475 73 R N 0.700 121.186 120.500 -0.023 0.000 2.072 73 R HA -0.106 4.234 4.340 -0.000 0.000 0.221 73 R C 2.320 178.591 176.300 -0.047 0.000 1.166 73 R CA 1.672 57.750 56.100 -0.037 0.000 0.917 73 R CB -0.390 29.896 30.300 -0.023 0.000 0.815 73 R HN 0.427 nan 8.270 nan 0.000 0.444 74 N N 1.096 119.789 118.700 -0.012 0.000 2.133 74 N HA -0.202 4.538 4.740 -0.000 0.000 0.193 74 N C 1.256 176.712 175.510 -0.090 0.000 1.012 74 N CA 1.668 54.717 53.050 -0.002 0.000 0.871 74 N CB -0.489 38.045 38.487 0.078 0.000 1.011 74 N HN 0.396 nan 8.380 nan 0.000 0.435 75 N N -0.431 118.248 118.700 -0.035 0.000 2.402 75 N HA 0.040 4.780 4.740 -0.000 0.000 0.174 75 N C 1.797 177.264 175.510 -0.072 0.000 1.027 75 N CA 0.820 53.862 53.050 -0.014 0.000 0.891 75 N CB -0.320 38.223 38.487 0.094 0.000 1.016 75 N HN 0.270 nan 8.380 nan 0.000 0.439 76 G N 0.459 109.214 108.800 -0.075 0.000 2.403 76 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.216 76 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.216 76 G C 1.509 176.323 174.900 -0.143 0.000 1.154 76 G CA 0.983 46.028 45.100 -0.092 0.000 0.784 76 G HN 0.377 nan 8.290 nan 0.000 0.538 77 G N 0.782 109.470 108.800 -0.187 0.000 2.394 77 G HA2 0.136 4.096 3.960 -0.000 0.000 0.214 77 G HA3 0.136 4.096 3.960 -0.000 0.000 0.214 77 G C 1.780 176.459 174.900 -0.369 0.000 1.176 77 G CA 1.259 46.202 45.100 -0.262 0.000 0.786 77 G HN 0.513 nan 8.290 nan 0.000 0.533 78 G N 0.293 108.824 108.800 -0.449 0.000 2.459 78 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.217 78 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.217 78 G C 1.638 176.374 174.900 -0.273 0.000 1.183 78 G CA 1.524 46.250 45.100 -0.624 0.000 0.776 78 G HN 0.579 nan 8.290 nan 0.000 0.552 79 H N 1.210 120.151 119.070 -0.215 0.000 2.422 79 H HA 0.135 4.691 4.556 -0.000 0.000 0.298 79 H C 2.502 177.781 175.328 -0.083 0.000 1.098 79 H CA 1.849 57.908 56.048 0.018 0.000 1.315 79 H CB -0.214 29.514 29.762 -0.057 0.000 1.382 79 H HN 0.308 nan 8.280 nan 0.000 0.523 80 A N 0.214 122.827 122.820 -0.345 0.000 1.878 80 A HA -0.088 4.232 4.320 -0.000 0.000 0.213 80 A C 2.248 179.602 177.584 -0.383 0.000 1.192 80 A CA 1.042 52.849 52.037 -0.385 0.000 0.619 80 A CB -0.226 18.598 19.000 -0.294 0.000 0.837 80 A HN 0.482 nan 8.150 nan 0.000 0.446 81 N N 0.016 118.410 118.700 -0.510 0.000 2.058 81 N HA -0.148 4.592 4.740 -0.000 0.000 0.191 81 N C 1.536 176.619 175.510 -0.712 0.000 1.037 81 N CA 1.935 54.518 53.050 -0.778 0.000 0.848 81 N CB -0.795 36.789 38.487 -1.506 0.000 1.021 81 N HN 0.725 nan 8.380 nan 0.000 0.422 82 H N -0.120 118.567 119.070 -0.639 0.000 2.387 82 H HA 0.098 4.654 4.556 -0.000 0.000 0.299 82 H C 2.176 176.905 175.328 -0.998 0.000 1.090 82 H CA 1.415 56.964 56.048 -0.832 0.000 1.332 82 H CB 0.025 29.011 29.762 -1.293 0.000 1.386 82 H HN 0.098 nan 8.280 nan 0.000 0.516 83 S N 0.095 115.489 115.700 -0.510 0.000 2.359 83 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 83 S C 2.126 176.693 174.600 -0.056 0.000 1.035 83 S CA 1.106 59.202 58.200 -0.173 0.000 1.018 83 S CB -0.306 62.775 63.200 -0.197 0.000 0.876 83 S HN 0.317 nan 8.310 nan 0.000 0.448 84 L N -0.156 121.029 121.223 -0.063 0.000 2.027 84 L HA -0.080 4.260 4.340 -0.000 0.000 0.206 84 L C 2.199 179.193 176.870 0.207 0.000 1.074 84 L CA 1.378 56.267 54.840 0.082 0.000 0.745 84 L CB -0.371 41.749 42.059 0.101 0.000 0.898 84 L HN 0.283 nan 8.230 nan 0.000 0.433 85 F N 0.370 120.323 119.950 0.005 0.000 2.043 85 F HA -0.323 4.204 4.527 0.000 0.000 0.297 85 F C 2.109 178.095 175.800 0.311 0.000 1.118 85 F CA 1.745 59.819 58.000 0.124 0.000 1.202 85 F CB -1.077 37.944 39.000 0.037 0.000 0.965 85 F HN 0.155 nan 8.300 nan 0.000 0.482 86 W N 0.528 121.950 121.300 0.204 0.000 2.296 86 W HA -0.286 4.374 4.660 0.000 0.000 0.296 86 W C 2.209 178.749 176.519 0.033 0.000 1.220 86 W CA 0.965 58.342 57.345 0.052 0.000 1.223 86 W CB -0.448 29.060 29.460 0.080 0.000 1.139 86 W HN 0.044 nan 8.180 nan 0.000 0.534 87 K N 0.023 120.604 120.400 0.302 0.000 2.400 87 K HA 0.068 4.388 4.320 -0.000 0.000 0.194 87 K C 1.019 177.714 176.600 0.158 0.000 1.033 87 K CA 0.396 56.804 56.287 0.201 0.000 1.021 87 K CB -0.118 32.478 32.500 0.160 0.000 0.808 87 K HN 0.236 nan 8.250 nan 0.000 0.505 88 L N 1.749 123.063 121.223 0.152 0.000 2.888 88 L HA 0.283 4.623 4.340 -0.000 0.000 0.237 88 L C -0.134 176.746 176.870 0.016 0.000 1.288 88 L CA 0.006 54.898 54.840 0.086 0.000 1.110 88 L CB -0.381 41.788 42.059 0.184 0.000 1.441 88 L HN 0.106 nan 8.230 nan 0.000 0.474 89 M N -1.042 118.582 119.600 0.040 0.000 2.603 89 M HA 0.426 4.906 4.480 -0.000 0.000 0.275 89 M C -0.893 175.398 176.300 -0.015 0.000 1.226 89 M CA -0.434 54.849 55.300 -0.030 0.000 0.870 89 M CB 2.687 35.271 32.600 -0.028 0.000 1.716 89 M HN -0.134 nan 8.290 nan 0.000 0.482 90 S N 0.110 115.721 115.700 -0.149 0.000 2.579 90 S HA 0.459 4.929 4.470 -0.000 0.000 0.290 90 S C -2.566 171.914 174.600 -0.199 0.000 1.123 90 S CA -0.797 57.300 58.200 -0.173 0.000 0.894 90 S CB 1.646 64.830 63.200 -0.026 0.000 1.095 90 S HN 0.500 nan 8.310 nan 0.000 0.450 91 P HA 0.008 nan 4.420 nan 0.000 0.220 91 P C 0.123 177.379 177.300 -0.074 0.000 1.148 91 P CA 1.050 64.055 63.100 -0.158 0.000 0.803 91 P CB -0.132 31.480 31.700 -0.146 0.000 0.782 92 N N -0.333 118.338 118.700 -0.049 0.000 2.453 92 N HA 0.235 4.975 4.740 -0.000 0.000 0.270 92 N C 0.770 176.281 175.510 0.001 0.000 1.195 92 N CA 0.096 53.139 53.050 -0.012 0.000 0.902 92 N CB 0.899 39.389 38.487 0.005 0.000 1.186 92 N HN 0.115 nan 8.380 nan 0.000 0.510 93 G N -1.297 107.497 108.800 -0.011 0.000 3.251 93 G HA2 0.748 4.708 3.960 -0.000 0.000 0.248 93 G HA3 0.748 4.708 3.960 -0.000 0.000 0.248 93 G C 0.141 175.062 174.900 0.035 0.000 1.320 93 G CA -0.177 44.929 45.100 0.010 0.000 0.982 93 G HN 0.359 nan 8.290 nan 0.000 0.575 94 G N -2.156 106.688 108.800 0.073 0.000 2.587 94 G HA2 0.513 4.473 3.960 -0.000 0.000 0.212 94 G HA3 0.513 4.473 3.960 -0.000 0.000 0.212 94 G C 0.988 176.041 174.900 0.255 0.000 1.327 94 G CA 0.773 45.964 45.100 0.151 0.000 0.898 94 G HN 2.864 nan 8.290 nan 0.000 0.551 95 G N -0.699 108.231 108.800 0.217 0.000 2.488 95 G HA2 0.316 4.276 3.960 -0.000 0.000 0.237 95 G HA3 0.316 4.276 3.960 -0.000 0.000 0.237 95 G C 0.078 175.029 174.900 0.085 0.000 1.209 95 G CA 1.108 46.284 45.100 0.127 0.000 0.929 95 G HN 2.175 nan 8.290 nan 0.000 0.578 96 K N 0.838 121.135 120.400 -0.172 0.000 2.208 96 K HA 0.711 5.031 4.320 -0.000 0.000 0.247 96 K C -2.799 173.114 176.600 -1.144 0.000 0.953 96 K CA -1.805 54.109 56.287 -0.621 0.000 0.837 96 K CB 2.433 34.726 32.500 -0.345 0.000 1.131 96 K HN 0.394 nan 8.250 nan 0.000 0.431 97 P HA -0.009 nan 4.420 nan 0.000 0.270 97 P C -0.525 176.362 177.300 -0.688 0.000 1.227 97 P CA -0.138 62.004 63.100 -1.597 0.000 0.788 97 P CB 0.680 31.279 31.700 -1.836 0.000 0.926 98 T N -1.266 113.083 114.554 -0.340 0.000 2.864 98 T HA 0.624 4.974 4.350 -0.000 0.000 0.299 98 T C -0.223 174.407 174.700 -0.118 0.000 1.166 98 T CA 0.500 62.489 62.100 -0.184 0.000 1.007 98 T CB 0.804 69.621 68.868 -0.086 0.000 1.219 98 T HN 0.817 nan 8.240 nan 0.000 0.506 99 G N 2.041 110.785 108.800 -0.093 0.000 2.741 99 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.222 99 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.222 99 G C 0.474 175.311 174.900 -0.106 0.000 1.364 99 G CA 0.590 45.653 45.100 -0.062 0.000 0.866 99 G HN 0.875 nan 8.290 nan 0.000 0.555 100 E N -0.625 119.526 120.200 -0.082 0.000 2.171 100 E HA -0.119 4.231 4.350 -0.000 0.000 0.197 100 E C 2.663 179.096 176.600 -0.278 0.000 0.997 100 E CA 1.430 57.758 56.400 -0.120 0.000 0.810 100 E CB -0.161 29.526 29.700 -0.022 0.000 0.738 100 E HN 0.419 nan 8.360 nan 0.000 0.467 101 V N 1.535 121.236 119.914 -0.354 0.000 2.332 101 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 101 V C 2.364 178.257 176.094 -0.334 0.000 1.055 101 V CA 1.887 63.918 62.300 -0.448 0.000 1.038 101 V CB -0.847 30.828 31.823 -0.246 0.000 0.651 101 V HN 0.360 nan 8.190 nan 0.000 0.450 102 A N 0.276 122.918 122.820 -0.297 0.000 1.845 102 A HA -0.254 4.066 4.320 -0.000 0.000 0.215 102 A C 2.002 179.444 177.584 -0.236 0.000 1.195 102 A CA 2.082 53.920 52.037 -0.332 0.000 0.616 102 A CB -0.817 18.001 19.000 -0.304 0.000 0.832 102 A HN 0.528 nan 8.150 nan 0.000 0.443 103 D N -0.221 120.071 120.400 -0.180 0.000 2.137 103 D HA -0.226 4.414 4.640 -0.000 0.000 0.189 103 D C 1.837 178.068 176.300 -0.114 0.000 0.998 103 D CA 1.979 55.906 54.000 -0.122 0.000 0.839 103 D CB -0.491 40.252 40.800 -0.095 0.000 0.962 103 D HN 0.413 nan 8.370 nan 0.000 0.446 104 K N 0.901 121.216 120.400 -0.142 0.000 2.107 104 K HA -0.156 4.164 4.320 -0.000 0.000 0.211 104 K C 2.110 178.657 176.600 -0.088 0.000 1.049 104 K CA 1.072 57.289 56.287 -0.118 0.000 0.927 104 K CB -0.694 31.694 32.500 -0.188 0.000 0.714 104 K HN 0.235 nan 8.250 nan 0.000 0.452 105 I N 0.785 121.278 120.570 -0.128 0.000 2.208 105 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 105 I C 1.589 177.743 176.117 0.062 0.000 1.097 105 I CA 1.408 62.672 61.300 -0.062 0.000 1.363 105 I CB -0.466 37.391 38.000 -0.238 0.000 1.051 105 I HN 0.312 nan 8.210 nan 0.000 0.413 106 N N 0.725 119.421 118.700 -0.006 0.000 2.171 106 N HA -0.145 4.595 4.740 -0.000 0.000 0.184 106 N C 1.378 176.893 175.510 0.009 0.000 1.021 106 N CA 1.206 54.270 53.050 0.023 0.000 0.854 106 N CB -0.596 37.882 38.487 -0.016 0.000 0.994 106 N HN 0.290 nan 8.380 nan 0.000 0.426 107 D N 1.251 121.637 120.400 -0.024 0.000 2.133 107 D HA -0.141 4.499 4.640 -0.000 0.000 0.195 107 D C 2.129 178.393 176.300 -0.060 0.000 0.997 107 D CA 1.961 55.940 54.000 -0.035 0.000 0.840 107 D CB -0.346 40.431 40.800 -0.038 0.000 0.947 107 D HN 0.471 nan 8.370 nan 0.000 0.452 108 K N 0.805 121.154 120.400 -0.085 0.000 1.993 108 K HA -0.123 4.197 4.320 -0.000 0.000 0.222 108 K C 1.827 178.248 176.600 -0.299 0.000 1.021 108 K CA 1.483 57.608 56.287 -0.270 0.000 1.023 108 K CB -1.842 nan 32.500 nan 0.000 0.799 108 K HN 0.293 nan 8.250 nan 0.000 0.444 109 Y N 0.434 120.797 120.300 0.106 0.000 2.465 109 Y HA 0.321 4.871 4.550 0.000 0.000 0.311 109 Y C 1.901 177.846 175.900 0.075 0.000 1.204 109 Y CA -0.109 58.060 58.100 0.114 0.000 1.272 109 Y CB -0.676 37.899 38.460 0.193 0.000 1.083 109 Y HN 0.769 nan 8.280 nan 0.000 0.508 110 G N 0.252 109.131 108.800 0.130 0.000 4.039 110 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.220 110 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.220 110 G C 0.420 175.375 174.900 0.091 0.000 1.391 110 G CA 0.335 45.486 45.100 0.085 0.000 0.920 110 G HN 0.684 nan 8.290 nan 0.000 0.599 111 S N -0.297 115.479 115.700 0.127 0.000 2.599 111 S HA 0.705 5.175 4.470 -0.000 0.000 0.287 111 S C 0.506 175.209 174.600 0.173 0.000 1.105 111 S CA 0.309 58.572 58.200 0.105 0.000 0.899 111 S CB 2.187 65.415 63.200 0.047 0.000 1.100 111 S HN 1.302 nan 8.310 nan 0.000 0.482 112 F N 2.232 122.153 119.950 -0.049 0.000 2.069 112 F HA -0.037 4.490 4.527 -0.000 0.000 0.298 112 F C 1.913 177.669 175.800 -0.074 0.000 1.113 112 F CA 2.141 60.091 58.000 -0.083 0.000 1.214 112 F CB -1.105 37.751 39.000 -0.239 0.000 0.978 112 F HN 0.753 nan 8.300 nan 0.000 0.474 113 E N 0.698 120.697 120.200 -0.336 0.000 2.171 113 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 113 E C 2.360 178.791 176.600 -0.281 0.000 0.997 113 E CA 2.273 58.394 56.400 -0.465 0.000 0.810 113 E CB -0.664 28.871 29.700 -0.276 0.000 0.738 113 E HN 0.544 nan 8.360 nan 0.000 0.467 114 K N 0.727 121.072 120.400 -0.092 0.000 2.001 114 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 114 K C 1.913 178.490 176.600 -0.038 0.000 1.048 114 K CA 1.424 57.711 56.287 -0.001 0.000 0.932 114 K CB -1.460 nan 32.500 nan 0.000 0.715 114 K HN 0.234 nan 8.250 nan 0.000 0.437 115 F N 2.136 121.985 119.950 -0.167 0.000 2.043 115 F HA -0.277 4.250 4.527 -0.000 0.000 0.297 115 F C 2.531 178.170 175.800 -0.268 0.000 1.121 115 F CA 2.442 60.180 58.000 -0.436 0.000 1.199 115 F CB -0.517 38.387 39.000 -0.161 0.000 0.968 115 F HN 0.432 nan 8.300 nan 0.000 0.478 116 Q N 0.058 119.509 119.800 -0.582 0.000 2.047 116 Q HA -0.351 3.989 4.340 -0.000 0.000 0.211 116 Q C 2.288 178.100 176.000 -0.314 0.000 1.005 116 Q CA 2.368 57.754 55.803 -0.694 0.000 0.866 116 Q CB -0.732 27.370 28.738 -1.060 0.000 0.938 116 Q HN 0.669 nan 8.270 nan 0.000 0.414 117 E N 0.113 120.150 120.200 -0.271 0.000 2.187 117 E HA -0.245 4.105 4.350 -0.000 0.000 0.199 117 E C 1.831 178.369 176.600 -0.103 0.000 1.004 117 E CA 0.992 57.310 56.400 -0.137 0.000 0.813 117 E CB 0.208 29.841 29.700 -0.111 0.000 0.736 117 E HN 0.265 nan 8.360 nan 0.000 0.468 118 E N -0.191 119.901 120.200 -0.180 0.000 2.051 118 E HA -0.127 4.223 4.350 -0.000 0.000 0.189 118 E C 1.778 178.296 176.600 -0.137 0.000 0.979 118 E CA 0.575 56.884 56.400 -0.152 0.000 0.803 118 E CB -0.461 29.093 29.700 -0.244 0.000 0.761 118 E HN 0.313 nan 8.360 nan 0.000 0.451 119 F N 1.720 121.434 119.950 -0.393 0.000 2.046 119 F HA -0.271 4.256 4.527 0.000 0.000 0.297 119 F C 2.375 178.114 175.800 -0.100 0.000 1.123 119 F CA 1.875 59.721 58.000 -0.257 0.000 1.199 119 F CB -0.299 38.516 39.000 -0.308 0.000 0.972 119 F HN 0.024 nan 8.300 nan 0.000 0.474 120 A N 0.245 123.250 122.820 0.310 0.000 1.927 120 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 120 A C 2.309 179.915 177.584 0.037 0.000 1.185 120 A CA 2.287 54.433 52.037 0.182 0.000 0.639 120 A CB -1.653 17.441 19.000 0.158 0.000 0.820 120 A HN 0.559 nan 8.150 nan 0.000 0.451 121 A N -0.520 122.302 122.820 0.003 0.000 1.902 121 A HA 0.185 4.505 4.320 -0.000 0.000 0.217 121 A C 2.526 180.080 177.584 -0.050 0.000 1.181 121 A CA 2.143 54.165 52.037 -0.025 0.000 0.623 121 A CB -1.014 17.972 19.000 -0.024 0.000 0.818 121 A HN 1.124 nan 8.150 nan 0.000 0.443 122 A N -0.093 122.670 122.820 -0.094 0.000 1.873 122 A HA 0.186 4.506 4.320 -0.000 0.000 0.215 122 A C 2.503 179.998 177.584 -0.149 0.000 1.186 122 A CA 2.026 53.979 52.037 -0.140 0.000 0.616 122 A CB -1.082 17.761 19.000 -0.263 0.000 0.823 122 A HN 1.103 nan 8.150 nan 0.000 0.442 123 A N -0.516 122.200 122.820 -0.174 0.000 2.019 123 A HA 0.186 4.506 4.320 -0.000 0.000 0.219 123 A C 2.279 179.795 177.584 -0.113 0.000 1.164 123 A CA 1.999 53.941 52.037 -0.158 0.000 0.644 123 A CB -0.642 18.296 19.000 -0.104 0.000 0.805 123 A HN 1.061 nan 8.150 nan 0.000 0.449 124 A N -1.113 121.660 122.820 -0.078 0.000 2.147 124 A HA 0.394 4.714 4.320 -0.000 0.000 0.211 124 A C 2.164 179.738 177.584 -0.016 0.000 1.160 124 A CA 1.167 53.173 52.037 -0.052 0.000 0.781 124 A CB -0.754 18.221 19.000 -0.042 0.000 0.842 124 A HN 0.573 nan 8.150 nan 0.000 0.475 125 G N 0.096 108.883 108.800 -0.022 0.000 2.414 125 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.215 125 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.215 125 G C 1.005 175.928 174.900 0.038 0.000 1.188 125 G CA 0.402 45.505 45.100 0.005 0.000 0.783 125 G HN 0.450 nan 8.290 nan 0.000 0.537 126 R N 0.442 120.946 120.500 0.007 0.000 2.549 126 R HA 0.036 4.376 4.340 -0.000 0.000 0.336 126 R C -0.931 175.400 176.300 0.051 0.000 0.891 126 R CA -0.958 55.151 56.100 0.016 0.000 1.102 126 R CB -1.234 29.040 30.300 -0.042 0.000 0.899 126 R HN 0.047 nan 8.270 nan 0.000 0.407 127 F N 4.480 124.381 119.950 -0.082 0.000 2.384 127 F HA 0.477 5.004 4.527 0.000 0.000 0.338 127 F C 1.430 177.153 175.800 -0.128 0.000 1.103 127 F CA 1.090 59.039 58.000 -0.085 0.000 1.157 127 F CB 0.937 39.898 39.000 -0.064 0.000 1.167 127 F HN 0.857 nan 8.300 nan 0.000 0.529 128 G N 3.035 111.451 108.800 -0.640 0.000 2.552 128 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.265 128 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.265 128 G C -0.354 174.264 174.900 -0.470 0.000 1.234 128 G CA -0.255 44.538 45.100 -0.513 0.000 0.944 128 G HN 0.893 nan 8.290 nan 0.000 0.568 129 S N 0.055 115.383 115.700 -0.619 0.000 2.655 129 S HA 0.796 5.266 4.470 -0.000 0.000 0.265 129 S C 0.733 174.894 174.600 -0.732 0.000 1.240 129 S CA 1.013 58.580 58.200 -1.056 0.000 0.986 129 S CB 1.089 63.018 63.200 -2.117 0.000 0.985 129 S HN 2.548 nan 8.310 nan 0.000 0.562 130 G N -0.655 107.709 108.800 -0.728 0.000 2.369 130 G HA2 0.274 4.234 3.960 -0.000 0.000 0.307 130 G HA3 0.274 4.234 3.960 -0.000 0.000 0.307 130 G C -2.457 172.550 174.900 0.180 0.000 1.327 130 G CA -1.057 44.021 45.100 -0.035 0.000 0.963 130 G HN 0.518 nan 8.290 nan 0.000 0.590 131 W N -0.317 120.966 121.300 -0.028 0.000 2.962 131 W HA 0.830 5.490 4.660 -0.000 0.000 0.341 131 W C 0.268 176.542 176.519 -0.409 0.000 1.155 131 W CA -0.068 57.087 57.345 -0.316 0.000 1.165 131 W CB 2.299 31.436 29.460 -0.539 0.000 1.435 131 W HN 1.164 nan 8.180 nan 0.000 0.546 132 A N 1.134 123.639 122.820 -0.526 0.000 2.340 132 A HA 0.957 5.277 4.320 -0.000 0.000 0.331 132 A C -1.896 175.278 177.584 -0.683 0.000 1.140 132 A CA -0.485 51.278 52.037 -0.457 0.000 0.801 132 A CB 0.718 19.426 19.000 -0.487 0.000 1.234 132 A HN 0.606 nan 8.150 nan 0.000 0.469 133 W N -0.166 121.071 121.300 -0.104 0.000 3.018 133 W HA 0.575 5.235 4.660 0.000 0.000 0.352 133 W C -0.925 175.687 176.519 0.155 0.000 1.230 133 W CA -0.597 56.813 57.345 0.108 0.000 1.162 133 W CB 1.476 31.007 29.460 0.118 0.000 1.483 133 W HN 0.479 nan 8.180 nan 0.000 0.584 134 L N 3.320 124.923 121.223 0.634 0.000 2.581 134 L HA 0.541 4.881 4.340 -0.000 0.000 0.241 134 L C -0.024 177.102 176.870 0.426 0.000 1.265 134 L CA -0.883 54.308 54.840 0.584 0.000 0.954 134 L CB -0.475 42.026 42.059 0.737 0.000 1.269 134 L HN 0.372 nan 8.230 nan 0.000 0.475 135 V N 1.354 121.464 119.914 0.326 0.000 3.747 135 V HA 0.323 4.443 4.120 -0.000 0.000 0.299 135 V C 0.058 176.280 176.094 0.213 0.000 1.103 135 V CA 0.003 62.427 62.300 0.206 0.000 1.154 135 V CB 1.008 32.903 31.823 0.121 0.000 1.127 135 V HN 0.283 nan 8.190 nan 0.000 0.482 136 V N 2.602 122.604 119.914 0.147 0.000 2.670 136 V HA 0.316 4.436 4.120 -0.000 0.000 0.258 136 V C -0.079 176.057 176.094 0.070 0.000 0.906 136 V CA -0.152 62.234 62.300 0.142 0.000 0.887 136 V CB 0.229 32.138 31.823 0.144 0.000 1.059 136 V HN 1.022 nan 8.190 nan 0.000 0.484 137 N N 4.054 122.795 118.700 0.069 0.000 2.448 137 N HA 0.509 5.249 4.740 -0.000 0.000 0.250 137 N C 0.869 176.398 175.510 0.032 0.000 1.136 137 N CA 1.231 54.303 53.050 0.036 0.000 0.953 137 N CB 0.186 38.695 38.487 0.036 0.000 1.251 137 N HN 0.853 nan 8.380 nan 0.000 0.502 138 N N 1.258 119.966 118.700 0.013 0.000 1.308 138 N HA -0.227 4.513 4.740 -0.000 0.000 0.165 138 N C 1.147 176.664 175.510 0.012 0.000 0.874 138 N CA 0.607 53.661 53.050 0.006 0.000 1.035 138 N CB -1.783 nan 38.487 nan 0.000 1.338 138 N HN 0.597 nan 8.380 nan 0.000 0.503 139 G N 0.687 109.503 108.800 0.026 0.000 2.985 139 G HA2 0.391 4.351 3.960 -0.000 0.000 0.209 139 G HA3 0.391 4.351 3.960 -0.000 0.000 0.209 139 G C 0.400 175.359 174.900 0.097 0.000 1.165 139 G CA 1.498 46.628 45.100 0.051 0.000 0.776 139 G HN 1.189 nan 8.290 nan 0.000 0.541 140 E N -0.121 120.131 120.200 0.086 0.000 2.232 140 E HA 0.673 5.023 4.350 -0.000 0.000 0.264 140 E C -0.607 176.076 176.600 0.138 0.000 0.973 140 E CA -1.189 55.270 56.400 0.098 0.000 0.849 140 E CB 2.067 31.803 29.700 0.061 0.000 1.198 140 E HN 0.209 nan 8.360 nan 0.000 0.407 141 I N -1.930 118.730 120.570 0.150 0.000 2.571 141 I HA 0.482 4.652 4.170 -0.000 0.000 0.289 141 I C -0.919 175.329 176.117 0.217 0.000 1.115 141 I CA -0.863 60.559 61.300 0.203 0.000 1.045 141 I CB 1.869 40.018 38.000 0.249 0.000 1.238 141 I HN 0.693 nan 8.210 nan 0.000 0.424 142 E N 6.198 126.540 120.200 0.236 0.000 2.447 142 E HA 0.731 5.081 4.350 -0.000 0.000 0.251 142 E C -1.104 175.702 176.600 0.343 0.000 0.910 142 E CA -1.142 55.422 56.400 0.273 0.000 0.841 142 E CB 2.544 32.350 29.700 0.176 0.000 1.403 142 E HN 0.563 nan 8.360 nan 0.000 0.400 143 I N 1.485 122.244 120.570 0.316 0.000 2.436 143 I HA 0.388 4.558 4.170 -0.000 0.000 0.289 143 I C -0.299 175.899 176.117 0.135 0.000 1.010 143 I CA -0.598 60.847 61.300 0.241 0.000 1.098 143 I CB 1.244 39.365 38.000 0.202 0.000 1.266 143 I HN 0.608 nan 8.210 nan 0.000 0.434 144 M N 4.160 123.834 119.600 0.123 0.000 2.948 144 M HA 0.741 5.221 4.480 -0.000 0.000 0.278 144 M C -1.196 175.201 176.300 0.162 0.000 1.293 144 M CA -0.675 54.693 55.300 0.113 0.000 0.777 144 M CB 2.445 35.111 32.600 0.111 0.000 1.713 144 M HN 0.375 nan 8.290 nan 0.000 0.444 145 S N 0.361 116.169 115.700 0.179 0.000 2.668 145 S HA 0.560 5.030 4.470 -0.000 0.000 0.277 145 S C -0.713 174.034 174.600 0.245 0.000 1.170 145 S CA -0.229 58.114 58.200 0.239 0.000 0.994 145 S CB 1.252 64.492 63.200 0.066 0.000 1.051 145 S HN 0.989 nan 8.310 nan 0.000 0.484 146 T N 1.747 116.558 114.554 0.428 0.000 2.806 146 T HA 0.676 5.026 4.350 -0.000 0.000 0.290 146 T C -2.450 172.391 174.700 0.235 0.000 0.966 146 T CA -1.955 60.296 62.100 0.252 0.000 1.060 146 T CB 1.025 69.998 68.868 0.174 0.000 0.927 146 T HN 0.520 nan 8.240 nan 0.000 0.485 147 P HA 0.178 nan 4.420 nan 0.000 0.274 147 P C 1.219 178.568 177.300 0.082 0.000 1.246 147 P CA -0.436 62.697 63.100 0.054 0.000 0.795 147 P CB 0.511 32.220 31.700 0.015 0.000 1.006 148 I N -1.291 119.253 120.570 -0.043 0.000 4.908 148 I HA -0.342 3.828 4.170 -0.000 0.000 0.038 148 I C 1.734 178.186 176.117 0.559 0.000 0.635 148 I CA 1.724 63.052 61.300 0.048 0.000 0.206 148 I CB -2.185 35.882 38.000 0.111 0.000 0.320 148 I HN 0.460 nan 8.210 nan 0.000 0.151 149 Q N 0.937 121.010 119.800 0.454 0.000 2.282 149 Q HA 0.159 4.499 4.340 -0.000 0.000 0.206 149 Q C -0.258 175.728 176.000 -0.025 0.000 0.878 149 Q CA 0.082 56.010 55.803 0.207 0.000 0.944 149 Q CB -0.011 28.746 28.738 0.032 0.000 1.100 149 Q HN 0.567 nan 8.270 nan 0.000 0.509 150 D N 2.210 122.619 120.400 0.016 0.000 2.563 150 D HA -0.093 4.547 4.640 -0.000 0.000 0.229 150 D C 0.116 176.307 176.300 -0.182 0.000 1.159 150 D CA 0.881 54.837 54.000 -0.073 0.000 0.869 150 D CB 0.644 41.422 40.800 -0.038 0.000 1.203 150 D HN 0.040 nan 8.370 nan 0.000 0.478 151 N N 1.999 120.518 118.700 -0.301 0.000 2.321 151 N HA 0.144 4.884 4.740 -0.000 0.000 0.299 151 N C -2.056 173.129 175.510 -0.542 0.000 1.048 151 N CA -1.949 50.773 53.050 -0.547 0.000 0.836 151 N CB 2.593 40.790 38.487 -0.482 0.000 1.269 151 N HN -0.020 nan 8.380 nan 0.000 0.486 152 P HA -0.152 nan 4.420 nan 0.000 0.222 152 P C 1.471 178.570 177.300 -0.335 0.000 1.142 152 P CA 0.394 63.169 63.100 -0.541 0.000 0.788 152 P CB 0.462 31.755 31.700 -0.679 0.000 0.767 153 L N -0.955 120.069 121.223 -0.331 0.000 2.362 153 L HA 0.026 4.366 4.340 -0.000 0.000 0.219 153 L C 2.018 178.791 176.870 -0.161 0.000 1.134 153 L CA 1.353 56.068 54.840 -0.209 0.000 0.807 153 L CB -1.062 40.882 42.059 -0.192 0.000 0.927 153 L HN 0.046 nan 8.230 nan 0.000 0.447 154 M N -1.413 118.079 119.600 -0.180 0.000 2.618 154 M HA -0.038 4.442 4.480 -0.000 0.000 0.240 154 M C 0.755 176.992 176.300 -0.105 0.000 1.123 154 M CA 0.688 55.910 55.300 -0.130 0.000 1.060 154 M CB 0.105 32.624 32.600 -0.134 0.000 1.535 154 M HN 0.142 nan 8.290 nan 0.000 0.507 155 E N -0.488 119.644 120.200 -0.112 0.000 2.676 155 E HA 0.224 4.574 4.350 -0.000 0.000 0.222 155 E C 0.836 177.394 176.600 -0.070 0.000 0.968 155 E CA 0.096 56.446 56.400 -0.083 0.000 1.090 155 E CB 1.118 30.766 29.700 -0.085 0.000 1.066 155 E HN 0.509 nan 8.360 nan 0.000 0.496 156 G N 2.287 111.041 108.800 -0.077 0.000 2.141 156 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.242 156 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.242 156 G C -0.050 174.815 174.900 -0.059 0.000 0.982 156 G CA 0.033 45.098 45.100 -0.060 0.000 0.662 156 G HN 0.093 nan 8.290 nan 0.000 0.527 157 K N 0.889 121.240 120.400 -0.081 0.000 2.307 157 K HA 0.403 4.723 4.320 -0.000 0.000 0.263 157 K C 0.071 176.619 176.600 -0.087 0.000 0.973 157 K CA -0.737 55.510 56.287 -0.067 0.000 0.846 157 K CB 1.398 33.859 32.500 -0.064 0.000 1.100 157 K HN 0.121 nan 8.250 nan 0.000 0.438 158 K N 4.695 125.068 120.400 -0.045 0.000 2.316 158 K HA 0.182 4.502 4.320 -0.000 0.000 0.289 158 K C -2.267 174.338 176.600 0.009 0.000 1.070 158 K CA -1.641 54.624 56.287 -0.037 0.000 0.928 158 K CB 0.543 33.029 32.500 -0.022 0.000 1.039 158 K HN 0.377 nan 8.250 nan 0.000 0.480 159 P HA 0.136 nan 4.420 nan 0.000 0.276 159 P C 0.274 177.686 177.300 0.187 0.000 1.244 159 P CA -0.201 62.964 63.100 0.109 0.000 0.801 159 P CB 0.769 32.493 31.700 0.040 0.000 1.006 160 I N -2.221 118.522 120.570 0.287 0.000 4.967 160 I HA 0.449 4.619 4.170 -0.000 0.000 0.361 160 I C -0.573 175.720 176.117 0.294 0.000 1.230 160 I CA -0.165 61.295 61.300 0.268 0.000 1.420 160 I CB 0.688 38.861 38.000 0.289 0.000 1.716 160 I HN 0.114 nan 8.210 nan 0.000 0.578 161 L N 1.544 123.008 121.223 0.401 0.000 2.592 161 L HA 0.909 5.249 4.340 -0.000 0.000 0.258 161 L C -1.041 176.148 176.870 0.530 0.000 0.926 161 L CA -0.013 55.072 54.840 0.409 0.000 0.885 161 L CB 2.111 44.408 42.059 0.398 0.000 1.380 161 L HN 0.207 nan 8.230 nan 0.000 0.415 162 G N 2.979 112.004 108.800 0.376 0.000 2.698 162 G HA2 0.610 4.570 3.960 -0.000 0.000 0.293 162 G HA3 0.610 4.570 3.960 -0.000 0.000 0.293 162 G C -2.659 172.178 174.900 -0.105 0.000 1.437 162 G CA -0.627 44.460 45.100 -0.022 0.000 0.852 162 G HN 0.699 nan 8.290 nan 0.000 0.499 163 L N 1.170 122.109 121.223 -0.473 0.000 2.404 163 L HA 0.526 4.866 4.340 -0.000 0.000 0.272 163 L C -0.602 175.492 176.870 -1.294 0.000 0.980 163 L CA -0.801 53.537 54.840 -0.836 0.000 0.836 163 L CB 1.841 43.470 42.059 -0.715 0.000 1.238 163 L HN 0.517 nan 8.230 nan 0.000 0.408 164 D N 3.222 122.317 120.400 -2.175 0.000 2.493 164 D HA 0.039 4.679 4.640 -0.000 0.000 0.240 164 D C 0.338 176.020 176.300 -1.031 0.000 1.142 164 D CA 0.489 53.037 54.000 -2.421 0.000 0.872 164 D CB 1.557 41.111 40.800 -2.077 0.000 1.173 164 D HN 0.437 nan 8.370 nan 0.000 0.467 165 V N 4.519 123.994 119.914 -0.731 0.000 3.432 165 V HA 0.079 4.199 4.120 -0.000 0.000 0.298 165 V C -0.122 175.867 176.094 -0.176 0.000 1.464 165 V CA -0.579 61.556 62.300 -0.275 0.000 1.046 165 V CB -0.167 31.504 31.823 -0.253 0.000 0.887 165 V HN 0.497 nan 8.190 nan 0.000 0.441 166 W N 1.212 122.156 121.300 -0.593 0.000 2.193 166 W HA 0.144 4.804 4.660 -0.000 0.000 0.338 166 W C 1.528 177.612 176.519 -0.725 0.000 1.310 166 W CA -0.009 56.959 57.345 -0.627 0.000 1.243 166 W CB 0.188 29.044 29.460 -1.005 0.000 1.165 166 W HN 0.207 nan 8.180 nan 0.000 0.566 167 E N 0.558 120.491 120.200 -0.444 0.000 2.401 167 E HA -0.241 4.109 4.350 -0.000 0.000 0.199 167 E C 1.700 177.901 176.600 -0.665 0.000 1.023 167 E CA 1.104 57.023 56.400 -0.803 0.000 0.859 167 E CB -0.204 29.177 29.700 -0.531 0.000 0.780 167 E HN 0.640 nan 8.360 nan 0.000 0.523 168 H N -1.547 117.326 119.070 -0.327 0.000 2.551 168 H HA 0.300 4.856 4.556 -0.000 0.000 0.266 168 H C 1.470 176.576 175.328 -0.369 0.000 0.977 168 H CA 0.548 56.439 56.048 -0.262 0.000 1.163 168 H CB 0.257 29.873 29.762 -0.243 0.000 1.381 168 H HN 0.087 nan 8.280 nan 0.000 0.581 169 A N 0.537 123.073 122.820 -0.472 0.000 2.275 169 A HA 0.094 4.414 4.320 -0.000 0.000 0.212 169 A C 0.866 178.204 177.584 -0.410 0.000 1.201 169 A CA 0.158 51.912 52.037 -0.470 0.000 0.843 169 A CB -0.442 18.235 19.000 -0.538 0.000 0.873 169 A HN 0.731 nan 8.150 nan 0.000 0.492 170 Y N -7.675 112.400 120.300 -0.374 0.000 2.690 170 Y HA 0.222 4.772 4.550 -0.000 0.000 0.306 170 Y C 1.078 176.970 175.900 -0.013 0.000 0.927 170 Y CA -0.583 57.326 58.100 -0.319 0.000 1.039 170 Y CB -0.437 37.463 38.460 -0.933 0.000 1.437 170 Y HN -0.028 nan 8.280 nan 0.000 0.585 171 Y N 1.817 121.863 120.300 -0.423 0.000 2.365 171 Y HA -0.162 4.388 4.550 0.000 0.000 0.287 171 Y C 2.040 177.933 175.900 -0.011 0.000 1.162 171 Y CA 1.898 59.897 58.100 -0.168 0.000 1.260 171 Y CB -0.077 38.234 38.460 -0.248 0.000 0.976 171 Y HN 0.330 nan 8.280 nan 0.000 0.548 172 L N -0.434 120.818 121.223 0.048 0.000 2.005 172 L HA -0.228 4.112 4.340 -0.000 0.000 0.207 172 L C 2.512 179.342 176.870 -0.067 0.000 1.072 172 L CA 1.940 56.786 54.840 0.010 0.000 0.744 172 L CB -0.412 41.672 42.059 0.042 0.000 0.895 172 L HN 0.101 nan 8.230 nan 0.000 0.433 173 K N -0.942 119.414 120.400 -0.074 0.000 2.166 173 K HA -0.105 4.215 4.320 -0.000 0.000 0.201 173 K C 1.511 177.862 176.600 -0.414 0.000 1.052 173 K CA 1.003 57.123 56.287 -0.279 0.000 0.969 173 K CB 0.186 32.435 32.500 -0.417 0.000 0.761 173 K HN 0.202 nan 8.250 nan 0.000 0.459 174 Y N 0.584 120.886 120.300 0.004 0.000 2.481 174 Y HA 0.176 4.726 4.550 0.000 0.000 0.247 174 Y C 0.621 176.465 175.900 -0.094 0.000 1.151 174 Y CA -0.604 57.495 58.100 -0.002 0.000 1.238 174 Y CB 0.543 39.036 38.460 0.055 0.000 1.179 174 Y HN 0.030 nan 8.280 nan 0.000 0.524 175 Q N 0.397 120.071 119.800 -0.210 0.000 2.049 175 Q HA -0.389 3.951 4.340 -0.000 0.000 0.409 175 Q C 1.269 177.124 176.000 -0.243 0.000 0.726 175 Q CA 2.149 57.424 55.803 -0.880 0.000 0.896 175 Q CB -1.313 27.079 28.738 -0.576 0.000 3.134 175 Q HN 0.566 nan 8.270 nan 0.000 0.836 176 N N 0.327 119.016 118.700 -0.018 0.000 2.463 176 N HA -0.009 4.731 4.740 -0.000 0.000 0.181 176 N C -0.428 175.166 175.510 0.141 0.000 1.078 176 N CA 0.974 54.162 53.050 0.230 0.000 0.902 176 N CB 0.160 38.756 38.487 0.182 0.000 0.970 176 N HN 0.319 nan 8.380 nan 0.000 0.451 177 K N 1.091 121.542 120.400 0.085 0.000 2.243 177 K HA 0.119 4.439 4.320 -0.000 0.000 0.232 177 K C 0.816 177.355 176.600 -0.102 0.000 1.237 177 K CA -0.242 56.062 56.287 0.027 0.000 1.161 177 K CB 0.428 32.969 32.500 0.070 0.000 1.505 177 K HN 0.201 nan 8.250 nan 0.000 0.271 178 R N 1.702 122.084 120.500 -0.197 0.000 2.081 178 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 178 R C -0.936 175.175 176.300 -0.315 0.000 1.131 178 R CA 1.320 57.145 56.100 -0.458 0.000 0.960 178 R CB -0.561 29.526 30.300 -0.354 0.000 0.856 178 R HN 0.257 nan 8.270 nan 0.000 0.436 179 P HA -0.136 nan 4.420 nan 0.000 0.216 179 P C 0.245 177.441 177.300 -0.172 0.000 1.153 179 P CA 1.586 64.600 63.100 -0.143 0.000 0.858 179 P CB -0.050 31.607 31.700 -0.071 0.000 0.789 180 D N -1.880 118.430 120.400 -0.151 0.000 2.104 180 D HA -0.219 4.420 4.640 -0.000 0.000 0.194 180 D C 1.829 177.886 176.300 -0.404 0.000 0.994 180 D CA 1.142 55.062 54.000 -0.134 0.000 0.830 180 D CB -1.324 39.508 40.800 0.052 0.000 0.959 180 D HN 0.205 nan 8.370 nan 0.000 0.452 181 Y N 1.493 121.239 120.300 -0.923 0.000 2.165 181 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 181 Y C 1.951 177.486 175.900 -0.609 0.000 1.155 181 Y CA 1.236 58.572 58.100 -1.273 0.000 1.164 181 Y CB -0.532 37.205 38.460 -1.204 0.000 0.978 181 Y HN -0.013 nan 8.280 nan 0.000 0.513 182 I N -0.642 119.491 120.570 -0.729 0.000 2.179 182 I HA -0.330 3.840 4.170 -0.000 0.000 0.242 182 I C 2.461 178.314 176.117 -0.440 0.000 1.088 182 I CA 1.525 62.431 61.300 -0.655 0.000 1.357 182 I CB -0.792 36.990 38.000 -0.365 0.000 1.051 182 I HN 0.147 nan 8.210 nan 0.000 0.409 183 S N 1.174 116.749 115.700 -0.209 0.000 2.353 183 S HA -0.230 4.240 4.470 -0.000 0.000 0.222 183 S C 2.344 176.951 174.600 0.011 0.000 1.035 183 S CA 1.530 59.745 58.200 0.026 0.000 1.025 183 S CB -0.576 62.644 63.200 0.034 0.000 0.902 183 S HN 0.558 nan 8.310 nan 0.000 0.440 184 A N 1.536 124.307 122.820 -0.082 0.000 1.917 184 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 184 A C 1.859 179.422 177.584 -0.036 0.000 1.182 184 A CA 1.862 53.895 52.037 -0.006 0.000 0.633 184 A CB -1.074 17.961 19.000 0.058 0.000 0.819 184 A HN 0.455 nan 8.150 nan 0.000 0.448 185 F N -0.421 119.269 119.950 -0.434 0.000 2.063 185 F HA -0.294 4.233 4.527 -0.000 0.000 0.298 185 F C 1.983 177.596 175.800 -0.310 0.000 1.105 185 F CA 1.753 59.452 58.000 -0.501 0.000 1.215 185 F CB -1.162 37.314 39.000 -0.874 0.000 0.972 185 F HN 0.460 nan 8.300 nan 0.000 0.483 186 W N 0.788 121.914 121.300 -0.290 0.000 2.292 186 W HA -0.346 4.314 4.660 -0.000 0.000 0.304 186 W C 2.356 178.769 176.519 -0.176 0.000 1.228 186 W CA 1.048 58.228 57.345 -0.275 0.000 1.241 186 W CB -0.896 28.513 29.460 -0.084 0.000 1.142 186 W HN 0.069 nan 8.180 nan 0.000 0.520 187 N N 0.324 119.081 118.700 0.094 0.000 2.166 187 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 187 N C 1.769 177.272 175.510 -0.011 0.000 1.019 187 N CA 2.346 55.435 53.050 0.064 0.000 0.856 187 N CB -1.044 37.477 38.487 0.057 0.000 0.993 187 N HN 0.306 nan 8.380 nan 0.000 0.426 188 V N -1.517 118.334 119.914 -0.105 0.000 3.052 188 V HA 0.136 4.256 4.120 -0.000 0.000 0.254 188 V C 1.060 177.018 176.094 -0.227 0.000 1.100 188 V CA 0.021 62.238 62.300 -0.139 0.000 1.112 188 V CB -0.631 31.127 31.823 -0.108 0.000 0.738 188 V HN -0.148 nan 8.190 nan 0.000 0.469 189 V N 3.813 123.464 119.914 -0.438 0.000 2.625 189 V HA -0.008 4.112 4.120 -0.000 0.000 0.305 189 V C 0.684 176.535 176.094 -0.405 0.000 1.055 189 V CA 0.823 62.773 62.300 -0.584 0.000 1.209 189 V CB -0.562 30.726 31.823 -0.891 0.000 0.877 189 V HN 0.719 nan 8.190 nan 0.000 0.489 190 N N 4.485 122.983 118.700 -0.337 0.000 2.469 190 N HA 0.119 4.859 4.740 -0.000 0.000 0.239 190 N C 0.343 175.699 175.510 -0.256 0.000 1.053 190 N CA -0.376 52.567 53.050 -0.178 0.000 0.937 190 N CB 0.554 39.005 38.487 -0.059 0.000 1.163 190 N HN 0.684 nan 8.380 nan 0.000 0.509 191 W N 2.252 123.543 121.300 -0.015 0.000 2.519 191 W HA 0.016 4.676 4.660 -0.000 0.000 0.266 191 W C 1.344 177.857 176.519 -0.010 0.000 1.253 191 W CA -0.001 57.326 57.345 -0.029 0.000 1.274 191 W CB 0.263 29.664 29.460 -0.098 0.000 1.114 191 W HN 0.515 nan 8.180 nan 0.000 0.596 192 D N 0.198 120.690 120.400 0.154 0.000 2.104 192 D HA -0.244 4.396 4.640 -0.000 0.000 0.194 192 D C 1.872 178.229 176.300 0.096 0.000 0.994 192 D CA 1.816 55.883 54.000 0.111 0.000 0.830 192 D CB -0.241 40.608 40.800 0.081 0.000 0.959 192 D HN 0.034 nan 8.370 nan 0.000 0.452 193 E N 0.289 120.529 120.200 0.066 0.000 2.058 193 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 193 E C 1.992 178.646 176.600 0.090 0.000 0.997 193 E CA 0.827 57.269 56.400 0.069 0.000 0.801 193 E CB -0.313 29.419 29.700 0.054 0.000 0.746 193 E HN 0.078 nan 8.360 nan 0.000 0.450 194 V N 1.094 121.049 119.914 0.067 0.000 2.317 194 V HA -0.360 3.760 4.120 -0.000 0.000 0.251 194 V C 2.368 178.576 176.094 0.190 0.000 1.065 194 V CA 2.037 64.409 62.300 0.119 0.000 1.049 194 V CB -1.216 30.664 31.823 0.096 0.000 0.651 194 V HN 0.479 nan 8.190 nan 0.000 0.450 195 A N 0.140 123.066 122.820 0.177 0.000 1.841 195 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 195 A C 2.486 180.188 177.584 0.196 0.000 1.199 195 A CA 2.669 54.808 52.037 0.170 0.000 0.621 195 A CB -1.154 17.921 19.000 0.125 0.000 0.835 195 A HN 0.631 nan 8.150 nan 0.000 0.445 196 A N -1.131 121.775 122.820 0.144 0.000 1.892 196 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 196 A C 2.111 179.770 177.584 0.126 0.000 1.188 196 A CA 1.909 54.018 52.037 0.119 0.000 0.631 196 A CB -0.709 18.346 19.000 0.092 0.000 0.822 196 A HN 0.671 nan 8.150 nan 0.000 0.447 197 Q N -2.593 117.292 119.800 0.141 0.000 2.364 197 Q HA -0.168 4.172 4.340 -0.000 0.000 0.209 197 Q C 1.736 177.833 176.000 0.162 0.000 0.977 197 Q CA 1.440 57.325 55.803 0.136 0.000 0.885 197 Q CB -0.193 28.635 28.738 0.149 0.000 0.941 197 Q HN 0.874 nan 8.270 nan 0.000 0.464 198 Y N -0.263 120.083 120.300 0.076 0.000 2.201 198 Y HA -0.074 4.476 4.550 -0.000 0.000 0.292 198 Y C 2.418 178.350 175.900 0.053 0.000 1.119 198 Y CA 1.332 59.475 58.100 0.072 0.000 1.127 198 Y CB -0.240 38.265 38.460 0.075 0.000 1.019 198 Y HN -0.086 nan 8.280 nan 0.000 0.514 199 S N 0.483 116.231 115.700 0.080 0.000 2.365 199 S HA -0.272 4.198 4.470 -0.000 0.000 0.225 199 S C 1.899 176.451 174.600 -0.081 0.000 1.039 199 S CA 1.763 59.951 58.200 -0.021 0.000 1.033 199 S CB -0.360 62.882 63.200 0.071 0.000 0.887 199 S HN 0.560 nan 8.310 nan 0.000 0.447 200 Q N 0.489 120.271 119.800 -0.030 0.000 2.030 200 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 200 Q C 2.569 178.529 176.000 -0.068 0.000 0.986 200 Q CA 1.474 57.259 55.803 -0.030 0.000 0.843 200 Q CB -0.460 28.281 28.738 0.004 0.000 0.904 200 Q HN 0.584 nan 8.270 nan 0.000 0.420 201 A N 1.576 124.343 122.820 -0.090 0.000 1.848 201 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 201 A C 1.474 178.969 177.584 -0.149 0.000 1.220 201 A CA 1.532 53.506 52.037 -0.106 0.000 0.645 201 A CB -1.268 17.668 19.000 -0.107 0.000 0.842 201 A HN 0.457 nan 8.150 nan 0.000 0.451 202 A N 0.000 122.656 122.820 -0.273 0.000 2.254 202 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 202 A CA 0.000 51.892 52.037 -0.242 0.000 0.836 202 A CB 0.000 18.761 19.000 -0.399 0.000 0.831 202 A HN 0.000 nan 8.150 nan 0.000 0.486