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 2fk5_1_A DATA FIRST_RESID 2 DATA SEQUENCE RARLYAAFRQ VGEDLFAQGL ISATAGNFSV RTKGGFLITK SGVQKARLTP DATA SEQUENCE EDLLEVPLEG PIPEGASVES VVHREVYRRT GARALVHAHP RVAVALSFHL DATA SEQUENCE SRLRPLDLEG QHYLKEVPVL APKTVSATEE AALSVAEALR EHRACLLRGH DATA SEQUENCE GAFAVGLKEA PEEALLEAYG LMTTLEESAQ ILLYHRLWQG AGPAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.364 176.300 0.106 0.000 0.893 2 R CA 0.000 56.136 56.100 0.060 0.000 0.921 2 R CB 0.000 30.313 30.300 0.022 0.000 0.687 3 A N 1.917 124.795 122.820 0.096 0.000 1.903 3 A HA -0.228 4.092 4.320 0.000 0.000 0.219 3 A C 2.116 179.802 177.584 0.171 0.000 1.191 3 A CA 2.242 54.369 52.037 0.150 0.000 0.638 3 A CB -0.584 18.476 19.000 0.100 0.000 0.823 3 A HN 0.314 nan 8.150 nan 0.000 0.451 4 R N -1.039 119.527 120.500 0.111 0.000 2.081 4 R HA -0.129 4.211 4.340 0.000 0.000 0.235 4 R C 2.064 178.431 176.300 0.111 0.000 1.131 4 R CA 1.707 57.860 56.100 0.088 0.000 0.960 4 R CB -0.383 29.956 30.300 0.064 0.000 0.856 4 R HN 0.449 nan 8.270 nan 0.000 0.436 5 L N 0.231 121.545 121.223 0.152 0.000 2.056 5 L HA -0.160 4.180 4.340 0.000 0.000 0.207 5 L C 2.048 179.110 176.870 0.320 0.000 1.078 5 L CA 1.677 56.654 54.840 0.229 0.000 0.749 5 L CB -0.876 41.317 42.059 0.224 0.000 0.901 5 L HN 0.260 nan 8.230 nan 0.000 0.433 6 Y N 0.458 120.836 120.300 0.130 0.000 2.165 6 Y HA -0.213 4.337 4.550 0.000 0.000 0.286 6 Y C 2.323 178.325 175.900 0.170 0.000 1.155 6 Y CA 1.611 59.771 58.100 0.101 0.000 1.164 6 Y CB -0.870 37.599 38.460 0.016 0.000 0.978 6 Y HN 0.224 nan 8.280 nan 0.000 0.513 7 A N 0.947 123.667 122.820 -0.167 0.000 1.883 7 A HA -0.146 4.174 4.320 0.000 0.000 0.217 7 A C 2.514 179.994 177.584 -0.173 0.000 1.186 7 A CA 2.316 54.197 52.037 -0.260 0.000 0.624 7 A CB -1.596 17.363 19.000 -0.070 0.000 0.822 7 A HN 0.669 nan 8.150 nan 0.000 0.444 8 A N -1.333 121.469 122.820 -0.030 0.000 1.902 8 A HA -0.017 4.303 4.320 0.000 0.000 0.217 8 A C 1.969 179.514 177.584 -0.065 0.000 1.181 8 A CA 1.594 53.600 52.037 -0.051 0.000 0.623 8 A CB -0.731 18.267 19.000 -0.003 0.000 0.818 8 A HN 0.459 nan 8.150 nan 0.000 0.443 9 F N -0.389 119.527 119.950 -0.057 0.000 2.146 9 F HA -0.086 4.441 4.527 0.000 0.000 0.298 9 F C 2.465 178.282 175.800 0.028 0.000 1.096 9 F CA 1.772 59.840 58.000 0.115 0.000 1.275 9 F CB -0.338 38.801 39.000 0.233 0.000 1.008 9 F HN 0.182 nan 8.300 nan 0.000 0.480 10 R N 0.417 120.898 120.500 -0.031 0.000 2.073 10 R HA -0.240 4.100 4.340 0.000 0.000 0.234 10 R C 2.313 178.545 176.300 -0.114 0.000 1.134 10 R CA 1.954 57.964 56.100 -0.150 0.000 0.952 10 R CB -0.475 29.520 30.300 -0.509 0.000 0.850 10 R HN 0.397 nan 8.270 nan 0.000 0.433 11 Q N 0.007 119.699 119.800 -0.179 0.000 2.079 11 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 11 Q C 1.962 177.768 176.000 -0.324 0.000 0.974 11 Q CA 1.726 57.401 55.803 -0.214 0.000 0.840 11 Q CB 0.103 28.708 28.738 -0.222 0.000 0.898 11 Q HN 0.285 nan 8.270 nan 0.000 0.430 12 V N 0.589 120.253 119.914 -0.416 0.000 2.343 12 V HA -0.206 3.914 4.120 0.000 0.000 0.247 12 V C 2.292 178.115 176.094 -0.452 0.000 1.051 12 V CA 1.923 63.831 62.300 -0.654 0.000 1.036 12 V CB -1.045 30.297 31.823 -0.802 0.000 0.654 12 V HN 0.652 nan 8.190 nan 0.000 0.451 13 G N -0.640 108.040 108.800 -0.200 0.000 2.421 13 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 13 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 13 G C 1.443 176.397 174.900 0.091 0.000 1.171 13 G CA 0.832 46.011 45.100 0.131 0.000 0.775 13 G HN 0.567 nan 8.290 nan 0.000 0.543 14 E N 0.548 120.758 120.200 0.017 0.000 2.077 14 E HA -0.122 4.228 4.350 0.000 0.000 0.193 14 E C 2.108 178.760 176.600 0.087 0.000 0.989 14 E CA 1.184 57.611 56.400 0.045 0.000 0.800 14 E CB -0.076 29.617 29.700 -0.012 0.000 0.746 14 E HN 0.285 nan 8.360 nan 0.000 0.452 15 D N 0.624 121.001 120.400 -0.038 0.000 2.149 15 D HA -0.075 4.565 4.640 0.000 0.000 0.201 15 D C 2.079 178.460 176.300 0.136 0.000 0.972 15 D CA 0.619 54.615 54.000 -0.007 0.000 0.835 15 D CB -0.135 40.527 40.800 -0.231 0.000 0.966 15 D HN 0.121 nan 8.370 nan 0.000 0.476 16 L N -0.238 121.072 121.223 0.145 0.000 2.046 16 L HA -0.136 4.205 4.340 0.000 0.000 0.208 16 L C 2.316 179.276 176.870 0.150 0.000 1.077 16 L CA 0.752 55.701 54.840 0.182 0.000 0.747 16 L CB -0.359 41.785 42.059 0.140 0.000 0.896 16 L HN -0.009 nan 8.230 nan 0.000 0.432 17 F N 0.945 120.926 119.950 0.051 0.000 2.075 17 F HA -0.242 4.285 4.527 0.000 0.000 0.297 17 F C 2.474 178.295 175.800 0.034 0.000 1.113 17 F CA 1.430 59.456 58.000 0.044 0.000 1.218 17 F CB -0.331 38.696 39.000 0.045 0.000 0.984 17 F HN -0.008 nan 8.300 nan 0.000 0.472 18 A N -0.196 122.705 122.820 0.135 0.000 1.978 18 A HA -0.252 4.068 4.320 0.000 0.000 0.220 18 A C 2.001 179.543 177.584 -0.069 0.000 1.170 18 A CA 1.936 53.987 52.037 0.023 0.000 0.636 18 A CB -0.821 18.247 19.000 0.114 0.000 0.810 18 A HN 0.678 nan 8.150 nan 0.000 0.448 19 Q N -1.745 118.037 119.800 -0.030 0.000 2.403 19 Q HA 0.302 4.642 4.340 0.000 0.000 0.203 19 Q C 1.046 177.000 176.000 -0.077 0.000 0.932 19 Q CA 0.317 56.101 55.803 -0.031 0.000 0.945 19 Q CB 0.181 28.928 28.738 0.015 0.000 1.045 19 Q HN 0.859 nan 8.270 nan 0.000 0.511 20 G N 0.833 109.542 108.800 -0.152 0.000 2.143 20 G HA2 -0.281 3.679 3.960 0.000 0.000 0.248 20 G HA3 -0.281 3.679 3.960 0.000 0.000 0.248 20 G C 0.557 175.404 174.900 -0.089 0.000 0.991 20 G CA 0.234 45.238 45.100 -0.160 0.000 0.689 20 G HN 0.385 nan 8.290 nan 0.000 0.522 21 L N -0.240 120.952 121.223 -0.051 0.000 2.446 21 L HA 0.419 4.759 4.340 0.000 0.000 0.219 21 L C 1.516 178.397 176.870 0.019 0.000 1.116 21 L CA 1.076 55.902 54.840 -0.023 0.000 0.844 21 L CB -0.141 41.903 42.059 -0.026 0.000 0.970 21 L HN 0.638 nan 8.230 nan 0.000 0.457 22 I N -4.473 116.121 120.570 0.041 0.000 3.093 22 I HA 0.674 4.844 4.170 0.000 0.000 0.308 22 I C -0.883 175.310 176.117 0.128 0.000 1.303 22 I CA -0.600 60.758 61.300 0.097 0.000 0.975 22 I CB 2.382 40.489 38.000 0.179 0.000 1.286 22 I HN -0.152 nan 8.210 nan 0.000 0.459 23 S N 2.394 118.187 115.700 0.155 0.000 2.588 23 S HA 0.890 5.360 4.470 0.000 0.000 0.269 23 S C 0.077 174.783 174.600 0.176 0.000 1.157 23 S CA -0.075 58.277 58.200 0.253 0.000 0.824 23 S CB 1.170 64.434 63.200 0.107 0.000 1.126 23 S HN 2.686 nan 8.310 nan 0.000 0.464 24 A N 1.636 124.570 122.820 0.190 0.000 5.318 24 A HA -0.241 4.079 4.320 0.000 0.000 0.329 24 A C 1.337 178.959 177.584 0.064 0.000 1.789 24 A CA 2.622 54.714 52.037 0.090 0.000 0.711 24 A CB -2.561 16.472 19.000 0.056 0.000 1.398 24 A HN 2.571 nan 8.150 nan 0.000 0.392 25 T N -1.720 112.856 114.554 0.036 0.000 3.243 25 T HA 0.662 5.012 4.350 0.000 0.000 0.264 25 T C 0.251 174.964 174.700 0.022 0.000 1.000 25 T CA 1.063 63.181 62.100 0.030 0.000 0.901 25 T CB -0.565 68.317 68.868 0.023 0.000 1.083 25 T HN 2.116 nan 8.240 nan 0.000 0.559 26 A N 0.655 123.474 122.820 -0.001 0.000 2.354 26 A HA 0.771 5.091 4.320 0.000 0.000 0.269 26 A C 1.114 178.723 177.584 0.042 0.000 1.109 26 A CA 0.177 52.164 52.037 -0.084 0.000 0.800 26 A CB -0.567 18.271 19.000 -0.269 0.000 1.045 26 A HN 1.651 nan 8.150 nan 0.000 0.489 27 G N 1.259 110.126 108.800 0.111 0.000 2.781 27 G HA2 0.238 4.198 3.960 0.000 0.000 0.683 27 G HA3 0.238 4.198 3.960 0.000 0.000 0.683 27 G C -0.804 174.195 174.900 0.165 0.000 1.390 27 G CA -0.106 45.073 45.100 0.132 0.000 0.850 27 G HN 2.409 nan 8.290 nan 0.000 0.557 28 N N -1.742 117.100 118.700 0.236 0.000 3.043 28 N HA 0.806 5.547 4.740 0.000 0.000 0.243 28 N C -0.782 174.931 175.510 0.339 0.000 1.347 28 N CA -0.687 52.421 53.050 0.097 0.000 0.896 28 N CB 1.126 39.684 38.487 0.118 0.000 1.501 28 N HN 1.307 nan 8.380 nan 0.000 0.504 29 F N -1.864 118.245 119.950 0.266 0.000 2.645 29 F HA 0.930 5.457 4.527 0.000 0.000 0.310 29 F C -0.417 175.589 175.800 0.344 0.000 1.102 29 F CA -0.995 57.178 58.000 0.287 0.000 0.952 29 F CB 1.936 40.982 39.000 0.077 0.000 1.326 29 F HN 0.782 nan 8.300 nan 0.000 0.456 30 S N 0.214 116.253 115.700 0.564 0.000 2.625 30 S HA 0.904 5.374 4.470 0.000 0.000 0.271 30 S C -1.334 173.573 174.600 0.511 0.000 1.161 30 S CA -0.391 58.178 58.200 0.614 0.000 0.820 30 S CB 1.624 65.238 63.200 0.689 0.000 1.137 30 S HN 1.805 nan 8.310 nan 0.000 0.470 31 V N -1.357 118.874 119.914 0.527 0.000 2.925 31 V HA 0.875 4.995 4.120 0.000 0.000 0.311 31 V C -0.535 175.633 176.094 0.123 0.000 1.104 31 V CA -1.135 61.361 62.300 0.327 0.000 0.954 31 V CB 1.600 33.601 31.823 0.297 0.000 1.022 31 V HN 1.151 nan 8.190 nan 0.000 0.427 32 R N 2.335 122.766 120.500 -0.115 0.000 2.491 32 R HA 0.687 5.027 4.340 0.000 0.000 0.283 32 R C 0.248 176.505 176.300 -0.073 0.000 1.072 32 R CA 1.024 56.921 56.100 -0.338 0.000 1.048 32 R CB 0.815 30.926 30.300 -0.316 0.000 0.983 32 R HN 1.269 nan 8.270 nan 0.000 0.450 33 T N -0.342 114.179 114.554 -0.054 0.000 2.864 33 T HA 0.352 4.702 4.350 0.000 0.000 0.289 33 T C 0.593 175.284 174.700 -0.015 0.000 1.082 33 T CA -1.008 61.087 62.100 -0.007 0.000 1.009 33 T CB 1.469 70.339 68.868 0.004 0.000 1.234 33 T HN 0.545 nan 8.240 nan 0.000 0.526 34 K N 0.137 120.534 120.400 -0.005 0.000 2.103 34 K HA -0.015 4.305 4.320 0.000 0.000 0.207 34 K C 2.262 178.857 176.600 -0.008 0.000 1.048 34 K CA 1.571 57.856 56.287 -0.004 0.000 0.930 34 K CB -0.611 31.889 32.500 -0.001 0.000 0.716 34 K HN 0.768 nan 8.250 nan 0.000 0.444 35 G N -0.410 108.379 108.800 -0.019 0.000 2.551 35 G HA2 0.127 4.087 3.960 0.000 0.000 0.216 35 G HA3 0.127 4.087 3.960 0.000 0.000 0.216 35 G C 0.762 175.644 174.900 -0.030 0.000 1.137 35 G CA 0.775 45.859 45.100 -0.028 0.000 0.798 35 G HN 0.492 nan 8.290 nan 0.000 0.536 36 G N -0.508 108.277 108.800 -0.025 0.000 2.033 36 G HA2 0.373 4.333 3.960 0.000 0.000 0.088 36 G HA3 0.373 4.333 3.960 0.000 0.000 0.088 36 G C -0.594 174.344 174.900 0.062 0.000 0.790 36 G CA -0.015 45.097 45.100 0.020 0.000 1.131 36 G HN 0.947 nan 8.290 nan 0.000 0.361 37 F N -0.697 119.207 119.950 -0.077 0.000 2.678 37 F HA 0.847 5.374 4.527 0.000 0.000 0.308 37 F C -1.659 174.157 175.800 0.027 0.000 1.118 37 F CA -1.395 56.551 58.000 -0.089 0.000 0.959 37 F CB 1.633 40.552 39.000 -0.135 0.000 1.305 37 F HN 0.531 nan 8.300 nan 0.000 0.443 38 L N 4.417 125.792 121.223 0.253 0.000 2.282 38 L HA 0.760 5.100 4.340 0.000 0.000 0.288 38 L C -1.148 175.948 176.870 0.378 0.000 1.033 38 L CA -0.665 54.271 54.840 0.160 0.000 0.807 38 L CB 1.139 43.264 42.059 0.111 0.000 1.209 38 L HN 0.839 nan 8.230 nan 0.000 0.423 39 I N 2.590 123.295 120.570 0.225 0.000 2.969 39 I HA 0.486 4.656 4.170 0.000 0.000 0.307 39 I C -0.228 175.928 176.117 0.064 0.000 1.149 39 I CA -0.540 60.918 61.300 0.264 0.000 1.008 39 I CB 2.557 40.732 38.000 0.293 0.000 1.232 39 I HN 0.767 nan 8.210 nan 0.000 0.435 40 T N 2.191 116.748 114.554 0.006 0.000 2.930 40 T HA 0.252 4.603 4.350 0.000 0.000 0.306 40 T C 0.018 174.677 174.700 -0.069 0.000 1.045 40 T CA -0.492 61.547 62.100 -0.101 0.000 1.134 40 T CB 0.523 69.217 68.868 -0.290 0.000 0.961 40 T HN 0.510 nan 8.240 nan 0.000 0.545 41 K N 1.387 121.752 120.400 -0.060 0.000 2.149 41 K HA 0.321 4.641 4.320 0.000 0.000 0.245 41 K C 0.743 177.330 176.600 -0.022 0.000 1.024 41 K CA -0.561 55.705 56.287 -0.036 0.000 0.899 41 K CB 0.533 33.011 32.500 -0.036 0.000 1.038 41 K HN 0.667 nan 8.250 nan 0.000 0.496 42 S N -0.180 115.519 115.700 -0.003 0.000 2.564 42 S HA 0.266 4.737 4.470 0.000 0.000 0.278 42 S C 0.980 175.586 174.600 0.008 0.000 1.333 42 S CA 0.654 58.862 58.200 0.013 0.000 1.048 42 S CB 0.180 63.395 63.200 0.024 0.000 0.900 42 S HN 0.804 nan 8.310 nan 0.000 0.505 43 G N 1.932 110.742 108.800 0.017 0.000 2.180 43 G HA2 -0.238 3.723 3.960 0.000 0.000 0.263 43 G HA3 -0.238 3.723 3.960 0.000 0.000 0.263 43 G C 0.253 175.156 174.900 0.005 0.000 0.989 43 G CA 0.505 45.613 45.100 0.013 0.000 0.692 43 G HN 1.637 nan 8.290 nan 0.000 0.526 44 V N -3.049 116.865 119.914 -0.001 0.000 2.863 44 V HA 0.734 4.854 4.120 0.000 0.000 0.307 44 V C 0.356 176.451 176.094 0.002 0.000 1.061 44 V CA -1.207 61.091 62.300 -0.005 0.000 1.024 44 V CB 1.714 33.529 31.823 -0.012 0.000 1.049 44 V HN 0.185 nan 8.190 nan 0.000 0.471 45 Q N 1.952 121.751 119.800 -0.002 0.000 2.369 45 Q HA 0.256 4.596 4.340 0.000 0.000 0.247 45 Q C 0.387 176.393 176.000 0.009 0.000 1.083 45 Q CA -0.207 55.592 55.803 -0.008 0.000 0.905 45 Q CB 1.238 29.950 28.738 -0.043 0.000 1.305 45 Q HN 0.768 nan 8.270 nan 0.000 0.465 46 K N 1.583 122.015 120.400 0.053 0.000 2.209 46 K HA -0.115 4.205 4.320 0.000 0.000 0.204 46 K C 1.705 178.392 176.600 0.146 0.000 1.048 46 K CA 1.316 57.682 56.287 0.132 0.000 0.940 46 K CB -0.111 32.528 32.500 0.232 0.000 0.729 46 K HN 0.586 nan 8.250 nan 0.000 0.451 47 A N 0.610 123.441 122.820 0.019 0.000 2.172 47 A HA -0.052 4.268 4.320 0.000 0.000 0.216 47 A C 0.822 178.338 177.584 -0.113 0.000 1.154 47 A CA 0.911 52.884 52.037 -0.106 0.000 0.701 47 A CB -0.087 18.539 19.000 -0.623 0.000 0.789 47 A HN 0.187 nan 8.150 nan 0.000 0.465 48 R N -0.411 120.051 120.500 -0.063 0.000 2.718 48 R HA 0.386 4.726 4.340 0.000 0.000 0.307 48 R C -1.151 175.177 176.300 0.046 0.000 1.244 48 R CA -0.274 55.809 56.100 -0.028 0.000 1.348 48 R CB 0.413 30.671 30.300 -0.071 0.000 1.304 48 R HN 0.284 nan 8.270 nan 0.000 0.663 49 L N 0.699 121.987 121.223 0.108 0.000 2.439 49 L HA 0.268 4.608 4.340 0.000 0.000 0.269 49 L C 0.434 177.475 176.870 0.284 0.000 1.179 49 L CA 0.493 55.439 54.840 0.177 0.000 0.828 49 L CB 0.946 43.151 42.059 0.244 0.000 1.106 49 L HN 0.148 nan 8.230 nan 0.000 0.467 50 T N 1.715 116.393 114.554 0.206 0.000 2.907 50 T HA 0.274 4.624 4.350 0.000 0.000 0.292 50 T C -1.960 172.679 174.700 -0.101 0.000 1.043 50 T CA -1.082 61.055 62.100 0.061 0.000 1.003 50 T CB 2.265 71.117 68.868 -0.027 0.000 1.084 50 T HN 0.293 nan 8.240 nan 0.000 0.483 51 P HA -0.187 nan 4.420 nan 0.000 0.217 51 P C 1.480 178.653 177.300 -0.212 0.000 1.151 51 P CA 1.008 63.844 63.100 -0.439 0.000 0.849 51 P CB 0.157 31.522 31.700 -0.559 0.000 0.787 52 E N -0.924 119.175 120.200 -0.170 0.000 2.472 52 E HA -0.150 4.200 4.350 0.000 0.000 0.200 52 E C 0.463 177.011 176.600 -0.088 0.000 1.046 52 E CA 0.943 57.274 56.400 -0.115 0.000 0.871 52 E CB -0.812 28.832 29.700 -0.094 0.000 0.806 52 E HN 0.306 nan 8.360 nan 0.000 0.533 53 D N 0.905 121.260 120.400 -0.075 0.000 2.340 53 D HA 0.168 4.809 4.640 0.000 0.000 0.220 53 D C 0.390 176.644 176.300 -0.077 0.000 1.039 53 D CA 0.278 54.247 54.000 -0.051 0.000 0.866 53 D CB 0.290 41.085 40.800 -0.009 0.000 0.913 53 D HN 0.220 nan 8.370 nan 0.000 0.523 54 L N 0.728 121.880 121.223 -0.118 0.000 2.342 54 L HA 0.543 4.883 4.340 0.000 0.000 0.271 54 L C -0.727 176.060 176.870 -0.138 0.000 1.008 54 L CA -1.288 53.452 54.840 -0.166 0.000 0.818 54 L CB 1.749 43.616 42.059 -0.321 0.000 1.296 54 L HN -0.213 nan 8.230 nan 0.000 0.427 55 L N -0.944 120.206 121.223 -0.121 0.000 2.424 55 L HA 0.644 4.984 4.340 0.000 0.000 0.258 55 L C -0.737 176.049 176.870 -0.140 0.000 0.995 55 L CA -0.738 54.032 54.840 -0.117 0.000 0.821 55 L CB 1.682 43.683 42.059 -0.097 0.000 1.383 55 L HN 0.524 nan 8.230 nan 0.000 0.410 56 E N 0.668 120.774 120.200 -0.157 0.000 2.249 56 E HA 0.723 5.073 4.350 0.000 0.000 0.280 56 E C -1.442 174.972 176.600 -0.311 0.000 1.016 56 E CA -0.745 55.526 56.400 -0.215 0.000 0.830 56 E CB 1.687 31.296 29.700 -0.152 0.000 1.081 56 E HN 0.613 nan 8.360 nan 0.000 0.395 57 V N 6.267 125.835 119.914 -0.577 0.000 2.588 57 V HA 0.438 4.559 4.120 0.000 0.000 0.304 57 V C -2.234 173.543 176.094 -0.527 0.000 1.042 57 V CA -1.737 60.184 62.300 -0.633 0.000 0.877 57 V CB 1.574 32.788 31.823 -1.015 0.000 0.996 57 V HN 0.719 nan 8.190 nan 0.000 0.425 58 P HA 0.362 nan 4.420 nan 0.000 0.279 58 P C 0.626 177.942 177.300 0.026 0.000 1.252 58 P CA -0.417 62.629 63.100 -0.090 0.000 0.811 58 P CB 1.742 33.411 31.700 -0.051 0.000 1.035 59 L N -0.399 120.887 121.223 0.103 0.000 2.217 59 L HA 0.029 4.369 4.340 0.000 0.000 0.211 59 L C 0.884 177.824 176.870 0.116 0.000 1.107 59 L CA 1.357 56.306 54.840 0.182 0.000 0.783 59 L CB -0.251 41.908 42.059 0.168 0.000 0.919 59 L HN 0.362 nan 8.230 nan 0.000 0.442 60 E N 0.139 120.379 120.200 0.068 0.000 2.224 60 E HA 0.617 4.967 4.350 0.000 0.000 0.265 60 E C -0.117 176.500 176.600 0.028 0.000 0.878 60 E CA 0.047 56.476 56.400 0.048 0.000 0.759 60 E CB 1.975 31.697 29.700 0.037 0.000 1.164 60 E HN 0.179 nan 8.360 nan 0.000 0.414 61 G N 3.215 112.031 108.800 0.027 0.000 2.354 61 G HA2 -0.019 3.941 3.960 0.000 0.000 0.582 61 G HA3 -0.019 3.941 3.960 0.000 0.000 0.582 61 G C -2.798 172.111 174.900 0.015 0.000 1.316 61 G CA -1.187 43.921 45.100 0.013 0.000 0.995 61 G HN 0.376 nan 8.290 nan 0.000 0.573 62 P HA 0.455 nan 4.420 nan 0.000 0.271 62 P C 0.102 177.402 177.300 -0.000 0.000 1.216 62 P CA -0.271 62.833 63.100 0.006 0.000 0.771 62 P CB 0.505 32.204 31.700 -0.001 0.000 0.864 63 I N 5.274 125.852 120.570 0.014 0.000 2.436 63 I HA 0.117 4.288 4.170 0.000 0.000 0.289 63 I C -1.671 174.441 176.117 -0.008 0.000 1.083 63 I CA -1.847 59.459 61.300 0.010 0.000 1.372 63 I CB 0.273 38.303 38.000 0.051 0.000 1.408 63 I HN 0.233 nan 8.210 nan 0.000 0.516 64 P HA -0.063 nan 4.420 nan 0.000 0.264 64 P C -0.541 176.747 177.300 -0.021 0.000 1.179 64 P CA -0.113 62.965 63.100 -0.036 0.000 0.763 64 P CB 0.323 31.985 31.700 -0.063 0.000 0.806 65 E N 1.535 121.725 120.200 -0.017 0.000 2.383 65 E HA 0.323 4.673 4.350 0.000 0.000 0.264 65 E C 0.866 177.458 176.600 -0.013 0.000 1.050 65 E CA -0.268 56.127 56.400 -0.009 0.000 0.896 65 E CB -0.079 29.616 29.700 -0.008 0.000 0.982 65 E HN 0.691 nan 8.360 nan 0.000 0.424 66 G N 1.506 110.302 108.800 -0.006 0.000 2.213 66 G HA2 -0.293 3.667 3.960 0.000 0.000 0.236 66 G HA3 -0.293 3.667 3.960 0.000 0.000 0.236 66 G C 0.395 175.290 174.900 -0.008 0.000 0.991 66 G CA -0.072 45.022 45.100 -0.009 0.000 0.629 66 G HN 1.005 nan 8.290 nan 0.000 0.517 67 A N 0.443 123.260 122.820 -0.004 0.000 2.386 67 A HA 0.716 5.037 4.320 0.000 0.000 0.248 67 A C 1.152 178.752 177.584 0.027 0.000 1.082 67 A CA 1.209 53.248 52.037 0.004 0.000 0.789 67 A CB 0.432 19.437 19.000 0.008 0.000 1.025 67 A HN 1.908 nan 8.150 nan 0.000 0.490 68 S N 0.527 116.243 115.700 0.027 0.000 2.571 68 S HA 0.009 4.479 4.470 0.000 0.000 0.298 68 S C 1.204 175.852 174.600 0.080 0.000 1.280 68 S CA 0.029 58.255 58.200 0.042 0.000 1.052 68 S CB 0.079 63.285 63.200 0.011 0.000 0.799 68 S HN 0.903 nan 8.310 nan 0.000 0.501 69 V N 4.266 124.239 119.914 0.098 0.000 2.867 69 V HA -0.043 4.078 4.120 0.000 0.000 0.260 69 V C 1.903 178.082 176.094 0.142 0.000 1.099 69 V CA 1.647 64.012 62.300 0.109 0.000 1.122 69 V CB -0.700 31.189 31.823 0.110 0.000 0.708 69 V HN 0.797 nan 8.190 nan 0.000 0.490 70 E N -0.524 119.789 120.200 0.188 0.000 2.465 70 E HA 0.110 4.460 4.350 0.000 0.000 0.191 70 E C 2.073 178.835 176.600 0.269 0.000 1.053 70 E CA 0.123 56.674 56.400 0.252 0.000 0.869 70 E CB 0.327 30.256 29.700 0.381 0.000 0.977 70 E HN 0.496 nan 8.360 nan 0.000 0.483 71 S N 0.655 116.468 115.700 0.189 0.000 2.402 71 S HA -0.135 4.335 4.470 0.000 0.000 0.233 71 S C 2.163 176.920 174.600 0.262 0.000 1.030 71 S CA 1.139 59.487 58.200 0.248 0.000 1.003 71 S CB -0.136 63.224 63.200 0.267 0.000 0.813 71 S HN 0.176 nan 8.310 nan 0.000 0.477 72 V N 1.031 121.050 119.914 0.175 0.000 2.407 72 V HA -0.130 3.990 4.120 0.000 0.000 0.248 72 V C 2.213 178.338 176.094 0.052 0.000 1.055 72 V CA 1.369 63.739 62.300 0.117 0.000 1.049 72 V CB -1.082 30.783 31.823 0.071 0.000 0.662 72 V HN 0.365 nan 8.190 nan 0.000 0.455 73 V N -0.259 119.677 119.914 0.035 0.000 2.323 73 V HA -0.216 3.905 4.120 0.000 0.000 0.244 73 V C 2.462 178.432 176.094 -0.208 0.000 1.041 73 V CA 2.009 64.235 62.300 -0.124 0.000 1.025 73 V CB -0.979 30.728 31.823 -0.192 0.000 0.656 73 V HN 0.597 nan 8.190 nan 0.000 0.451 74 H N 0.098 119.022 119.070 -0.245 0.000 2.319 74 H HA -0.182 4.374 4.556 0.000 0.000 0.299 74 H C 2.600 177.560 175.328 -0.612 0.000 1.092 74 H CA 2.091 57.841 56.048 -0.496 0.000 1.302 74 H CB 0.032 29.495 29.762 -0.498 0.000 1.373 74 H HN 0.279 nan 8.280 nan 0.000 0.497 75 R N 0.987 121.355 120.500 -0.220 0.000 2.083 75 R HA -0.181 4.159 4.340 0.000 0.000 0.237 75 R C 2.244 178.558 176.300 0.023 0.000 1.137 75 R CA 1.844 57.974 56.100 0.050 0.000 0.951 75 R CB -0.011 30.492 30.300 0.340 0.000 0.851 75 R HN 0.157 nan 8.270 nan 0.000 0.434 76 E N -0.158 120.012 120.200 -0.051 0.000 2.110 76 E HA -0.115 4.235 4.350 0.000 0.000 0.193 76 E C 1.846 178.367 176.600 -0.131 0.000 0.988 76 E CA 1.263 57.622 56.400 -0.069 0.000 0.804 76 E CB -0.044 29.600 29.700 -0.093 0.000 0.745 76 E HN 0.198 nan 8.360 nan 0.000 0.458 77 V N 0.018 119.769 119.914 -0.272 0.000 2.343 77 V HA -0.269 3.851 4.120 0.000 0.000 0.247 77 V C 1.843 177.789 176.094 -0.247 0.000 1.051 77 V CA 1.978 64.073 62.300 -0.342 0.000 1.036 77 V CB -0.660 30.823 31.823 -0.567 0.000 0.654 77 V HN 0.390 nan 8.190 nan 0.000 0.451 78 Y N -0.039 120.196 120.300 -0.107 0.000 2.314 78 Y HA -0.145 4.405 4.550 0.000 0.000 0.293 78 Y C 2.757 178.655 175.900 -0.004 0.000 1.129 78 Y CA 1.085 59.159 58.100 -0.043 0.000 1.201 78 Y CB -0.160 38.286 38.460 -0.024 0.000 0.999 78 Y HN 0.111 nan 8.280 nan 0.000 0.541 79 R N 0.170 120.753 120.500 0.139 0.000 2.070 79 R HA -0.118 4.222 4.340 0.000 0.000 0.233 79 R C 2.074 178.404 176.300 0.049 0.000 1.137 79 R CA 1.556 57.712 56.100 0.093 0.000 0.945 79 R CB -0.227 30.114 30.300 0.067 0.000 0.845 79 R HN 0.279 nan 8.270 nan 0.000 0.430 80 R N -0.081 120.425 120.500 0.010 0.000 2.276 80 R HA 0.034 4.374 4.340 0.000 0.000 0.196 80 R C 0.691 176.984 176.300 -0.011 0.000 0.961 80 R CA 0.898 56.993 56.100 -0.009 0.000 1.024 80 R CB 0.475 30.754 30.300 -0.036 0.000 0.940 80 R HN 0.282 nan 8.270 nan 0.000 0.480 81 T N -4.977 109.575 114.554 -0.004 0.000 2.858 81 T HA 0.433 4.783 4.350 0.000 0.000 0.285 81 T C 0.823 175.550 174.700 0.045 0.000 1.052 81 T CA -0.704 61.395 62.100 -0.001 0.000 1.009 81 T CB 2.003 70.847 68.868 -0.039 0.000 1.241 81 T HN -0.008 nan 8.240 nan 0.000 0.542 82 G N -0.190 108.634 108.800 0.041 0.000 3.371 82 G HA2 0.496 4.456 3.960 0.000 0.000 0.248 82 G HA3 0.496 4.456 3.960 0.000 0.000 0.248 82 G C 0.623 175.581 174.900 0.098 0.000 1.161 82 G CA -0.070 45.069 45.100 0.065 0.000 0.796 82 G HN 1.165 nan 8.290 nan 0.000 0.539 83 A N 0.350 123.238 122.820 0.113 0.000 2.565 83 A HA 0.391 4.711 4.320 0.000 0.000 0.237 83 A C 1.407 179.171 177.584 0.301 0.000 1.053 83 A CA 0.066 52.194 52.037 0.151 0.000 0.755 83 A CB 0.497 19.516 19.000 0.033 0.000 0.980 83 A HN 0.233 nan 8.150 nan 0.000 0.506 84 R N 0.520 121.159 120.500 0.232 0.000 2.335 84 R HA 0.432 4.773 4.340 0.000 0.000 0.210 84 R C 0.136 176.587 176.300 0.253 0.000 0.892 84 R CA 1.034 57.251 56.100 0.196 0.000 1.048 84 R CB -0.040 30.324 30.300 0.107 0.000 1.067 84 R HN 0.962 nan 8.270 nan 0.000 0.524 85 A N 0.567 123.570 122.820 0.304 0.000 2.605 85 A HA 0.617 4.937 4.320 0.000 0.000 0.294 85 A C -2.005 175.700 177.584 0.201 0.000 1.062 85 A CA -0.612 51.597 52.037 0.287 0.000 0.682 85 A CB 1.417 20.498 19.000 0.135 0.000 1.278 85 A HN 0.048 nan 8.150 nan 0.000 0.410 86 L N 1.183 122.534 121.223 0.213 0.000 2.431 86 L HA 0.796 5.136 4.340 0.000 0.000 0.266 86 L C -1.525 175.459 176.870 0.191 0.000 0.978 86 L CA -0.418 54.469 54.840 0.077 0.000 0.822 86 L CB 2.239 44.188 42.059 -0.183 0.000 1.310 86 L HN 0.598 nan 8.230 nan 0.000 0.409 87 V N 4.298 124.286 119.914 0.124 0.000 2.487 87 V HA 0.427 4.547 4.120 0.000 0.000 0.298 87 V C -0.784 175.353 176.094 0.071 0.000 1.028 87 V CA -0.544 61.852 62.300 0.161 0.000 0.860 87 V CB 1.563 33.404 31.823 0.031 0.000 0.991 87 V HN 0.809 nan 8.190 nan 0.000 0.427 88 H N 4.177 123.222 119.070 -0.043 0.000 2.511 88 H HA 0.809 5.365 4.556 0.000 0.000 0.328 88 H C -0.469 174.704 175.328 -0.258 0.000 1.044 88 H CA -0.119 55.655 56.048 -0.456 0.000 1.212 88 H CB 1.710 31.159 29.762 -0.521 0.000 1.428 88 H HN 0.830 nan 8.280 nan 0.000 0.483 89 A N 3.720 126.155 122.820 -0.642 0.000 2.504 89 A HA 0.419 4.740 4.320 0.000 0.000 0.285 89 A C -1.490 175.625 177.584 -0.781 0.000 1.261 89 A CA -0.802 50.956 52.037 -0.465 0.000 0.741 89 A CB 1.330 20.217 19.000 -0.188 0.000 1.327 89 A HN 0.891 nan 8.150 nan 0.000 0.441 90 H N 0.639 119.523 119.070 -0.310 0.000 2.336 90 H HA 0.346 4.902 4.556 0.000 0.000 0.230 90 H C -2.588 172.647 175.328 -0.155 0.000 1.426 90 H CA -1.541 54.353 56.048 -0.256 0.000 1.359 90 H CB 0.129 29.753 29.762 -0.230 0.000 1.555 90 H HN 0.353 nan 8.280 nan 0.000 0.512 91 P HA 0.010 nan 4.420 nan 0.000 0.264 91 P C 0.518 177.791 177.300 -0.045 0.000 1.229 91 P CA 0.015 63.068 63.100 -0.078 0.000 0.780 91 P CB 1.137 32.772 31.700 -0.109 0.000 0.808 92 R N 2.338 122.826 120.500 -0.020 0.000 2.083 92 R HA -0.096 4.244 4.340 0.000 0.000 0.237 92 R C 1.988 178.293 176.300 0.008 0.000 1.137 92 R CA 1.379 57.483 56.100 0.007 0.000 0.951 92 R CB -1.003 29.302 30.300 0.008 0.000 0.851 92 R HN 0.278 nan 8.270 nan 0.000 0.434 93 V N 1.123 121.024 119.914 -0.020 0.000 2.358 93 V HA -0.204 3.917 4.120 0.000 0.000 0.246 93 V C 2.482 178.564 176.094 -0.021 0.000 1.047 93 V CA 1.864 64.149 62.300 -0.026 0.000 1.035 93 V CB -0.740 31.032 31.823 -0.085 0.000 0.658 93 V HN 0.427 nan 8.190 nan 0.000 0.452 94 A N -0.178 122.614 122.820 -0.047 0.000 1.933 94 A HA -0.160 4.161 4.320 0.000 0.000 0.218 94 A C 2.390 179.941 177.584 -0.055 0.000 1.175 94 A CA 2.066 54.069 52.037 -0.056 0.000 0.628 94 A CB -0.646 18.306 19.000 -0.081 0.000 0.814 94 A HN 0.341 nan 8.150 nan 0.000 0.444 95 V N -0.308 119.578 119.914 -0.046 0.000 2.427 95 V HA -0.208 3.912 4.120 0.000 0.000 0.248 95 V C 3.027 179.131 176.094 0.017 0.000 1.051 95 V CA 1.782 64.044 62.300 -0.063 0.000 1.048 95 V CB -1.091 30.728 31.823 -0.008 0.000 0.666 95 V HN 0.618 nan 8.190 nan 0.000 0.456 96 A N -0.058 122.845 122.820 0.138 0.000 1.902 96 A HA -0.129 4.191 4.320 0.000 0.000 0.217 96 A C 2.150 179.877 177.584 0.238 0.000 1.181 96 A CA 1.610 53.809 52.037 0.271 0.000 0.623 96 A CB -0.488 18.609 19.000 0.162 0.000 0.818 96 A HN 0.501 nan 8.150 nan 0.000 0.443 97 L N 0.667 121.964 121.223 0.122 0.000 2.201 97 L HA -0.137 4.203 4.340 0.000 0.000 0.212 97 L C 2.868 179.766 176.870 0.047 0.000 1.105 97 L CA 1.415 56.331 54.840 0.126 0.000 0.775 97 L CB -0.741 41.356 42.059 0.064 0.000 0.913 97 L HN 0.640 nan 8.230 nan 0.000 0.440 98 S N 0.186 115.838 115.700 -0.081 0.000 2.419 98 S HA -0.174 4.296 4.470 0.000 0.000 0.235 98 S C 1.743 176.188 174.600 -0.258 0.000 1.019 98 S CA 0.988 59.065 58.200 -0.204 0.000 0.982 98 S CB -0.681 62.323 63.200 -0.326 0.000 0.789 98 S HN 0.381 nan 8.310 nan 0.000 0.490 99 F N 1.110 120.974 119.950 -0.143 0.000 2.407 99 F HA 0.168 4.695 4.527 0.000 0.000 0.299 99 F C 2.263 177.932 175.800 -0.220 0.000 1.097 99 F CA 1.015 58.882 58.000 -0.222 0.000 1.422 99 F CB -0.374 38.406 39.000 -0.368 0.000 1.067 99 F HN 0.371 nan 8.300 nan 0.000 0.539 100 H N -1.204 117.965 119.070 0.165 0.000 2.622 100 H HA 0.365 4.921 4.556 0.000 0.000 0.269 100 H C -0.087 175.268 175.328 0.047 0.000 0.977 100 H CA -0.061 56.046 56.048 0.097 0.000 1.179 100 H CB 0.510 30.325 29.762 0.088 0.000 1.458 100 H HN 0.051 nan 8.280 nan 0.000 0.531 101 L N -0.314 120.978 121.223 0.116 0.000 2.333 101 L HA 0.284 4.624 4.340 0.000 0.000 0.263 101 L C 0.797 177.673 176.870 0.010 0.000 1.014 101 L CA -0.560 54.313 54.840 0.055 0.000 0.820 101 L CB 2.157 44.236 42.059 0.035 0.000 1.352 101 L HN -0.006 nan 8.230 nan 0.000 0.421 102 S N 0.095 115.795 115.700 0.001 0.000 2.503 102 S HA 0.185 4.656 4.470 0.000 0.000 0.215 102 S C 0.392 174.966 174.600 -0.042 0.000 1.003 102 S CA -0.340 57.848 58.200 -0.020 0.000 0.910 102 S CB 0.114 63.307 63.200 -0.011 0.000 0.790 102 S HN 0.746 nan 8.310 nan 0.000 0.514 103 R N -0.239 120.239 120.500 -0.037 0.000 2.594 103 R HA 0.564 4.904 4.340 0.000 0.000 0.265 103 R C -2.002 174.274 176.300 -0.040 0.000 1.070 103 R CA -0.880 55.187 56.100 -0.055 0.000 0.909 103 R CB 0.802 31.071 30.300 -0.052 0.000 1.243 103 R HN 0.216 nan 8.270 nan 0.000 0.455 104 L N 3.021 124.214 121.223 -0.050 0.000 2.272 104 L HA 0.538 4.878 4.340 0.000 0.000 0.289 104 L C -0.677 176.172 176.870 -0.035 0.000 1.032 104 L CA -0.776 54.041 54.840 -0.039 0.000 0.810 104 L CB 0.903 42.934 42.059 -0.045 0.000 1.205 104 L HN 0.643 nan 8.230 nan 0.000 0.422 105 R N 5.793 126.275 120.500 -0.030 0.000 2.275 105 R HA 0.409 4.749 4.340 0.000 0.000 0.326 105 R C -2.418 173.860 176.300 -0.038 0.000 0.973 105 R CA -1.782 54.301 56.100 -0.028 0.000 0.854 105 R CB 0.960 31.245 30.300 -0.025 0.000 1.156 105 R HN 0.447 nan 8.270 nan 0.000 0.487 106 P HA -0.024 nan 4.420 nan 0.000 0.267 106 P C 0.279 177.548 177.300 -0.050 0.000 1.200 106 P CA 0.068 63.145 63.100 -0.038 0.000 0.772 106 P CB 0.780 32.470 31.700 -0.018 0.000 0.855 107 L N 0.656 121.837 121.223 -0.070 0.000 2.408 107 L HA 0.087 4.427 4.340 0.000 0.000 0.215 107 L C 1.030 177.868 176.870 -0.055 0.000 1.081 107 L CA 0.323 55.109 54.840 -0.091 0.000 0.840 107 L CB -0.335 41.624 42.059 -0.167 0.000 1.002 107 L HN 0.466 nan 8.230 nan 0.000 0.468 108 D N 0.080 120.459 120.400 -0.035 0.000 2.264 108 D HA 0.016 4.657 4.640 0.000 0.000 0.249 108 D C 1.117 177.411 176.300 -0.010 0.000 1.070 108 D CA -0.486 53.504 54.000 -0.017 0.000 0.912 108 D CB 2.490 43.288 40.800 -0.005 0.000 1.193 108 D HN -0.164 nan 8.370 nan 0.000 0.427 109 L N 1.117 122.332 121.223 -0.013 0.000 2.012 109 L HA -0.222 4.118 4.340 0.000 0.000 0.210 109 L C 2.181 179.045 176.870 -0.009 0.000 1.073 109 L CA 1.842 56.671 54.840 -0.018 0.000 0.748 109 L CB -0.597 41.439 42.059 -0.038 0.000 0.891 109 L HN 0.423 nan 8.230 nan 0.000 0.431 110 E N -0.345 119.859 120.200 0.006 0.000 2.058 110 E HA -0.202 4.148 4.350 0.000 0.000 0.194 110 E C 2.056 178.729 176.600 0.123 0.000 0.997 110 E CA 1.400 57.837 56.400 0.061 0.000 0.801 110 E CB -0.676 29.095 29.700 0.118 0.000 0.746 110 E HN 0.673 nan 8.360 nan 0.000 0.450 111 G N 1.086 109.934 108.800 0.080 0.000 2.402 111 G HA2 -0.280 3.680 3.960 0.000 0.000 0.216 111 G HA3 -0.280 3.680 3.960 0.000 0.000 0.216 111 G C 1.511 176.440 174.900 0.049 0.000 1.162 111 G CA 0.548 45.690 45.100 0.071 0.000 0.777 111 G HN 0.256 nan 8.290 nan 0.000 0.539 112 Q N -0.830 118.985 119.800 0.024 0.000 2.119 112 Q HA -0.101 4.240 4.340 0.000 0.000 0.201 112 Q C 2.273 178.271 176.000 -0.004 0.000 0.972 112 Q CA 1.054 56.860 55.803 0.006 0.000 0.847 112 Q CB -0.279 28.457 28.738 -0.003 0.000 0.903 112 Q HN 0.653 nan 8.270 nan 0.000 0.433 113 H N -0.403 118.598 119.070 -0.116 0.000 2.333 113 H HA -0.111 4.445 4.556 0.000 0.000 0.302 113 H C 1.301 176.512 175.328 -0.194 0.000 1.075 113 H CA 1.427 57.347 56.048 -0.214 0.000 1.348 113 H CB 0.184 29.713 29.762 -0.388 0.000 1.393 113 H HN 0.243 nan 8.280 nan 0.000 0.509 114 Y N 0.236 120.544 120.300 0.014 0.000 2.314 114 Y HA 0.015 4.566 4.550 0.000 0.000 0.294 114 Y C 2.688 178.551 175.900 -0.061 0.000 1.119 114 Y CA 0.607 58.685 58.100 -0.037 0.000 1.179 114 Y CB 0.051 38.536 38.460 0.042 0.000 1.025 114 Y HN 0.107 nan 8.280 nan 0.000 0.541 115 L N -1.551 119.740 121.223 0.113 0.000 2.388 115 L HA 0.062 4.402 4.340 0.000 0.000 0.209 115 L C 1.452 178.340 176.870 0.031 0.000 1.061 115 L CA 0.460 55.335 54.840 0.058 0.000 0.834 115 L CB -0.078 42.006 42.059 0.041 0.000 1.029 115 L HN -0.031 nan 8.230 nan 0.000 0.473 116 K N -0.324 120.081 120.400 0.009 0.000 10.669 116 K HA -0.299 4.022 4.320 0.000 0.000 0.523 116 K C 0.569 177.178 176.600 0.015 0.000 0.380 116 K CA 2.223 58.510 56.287 -0.000 0.000 1.946 116 K CB -0.738 31.759 32.500 -0.005 0.000 0.755 116 K HN 0.305 nan 8.250 nan 0.000 1.190 117 E N 0.500 120.726 120.200 0.043 0.000 2.321 117 E HA 0.408 4.758 4.350 0.000 0.000 0.278 117 E C -1.796 174.805 176.600 0.002 0.000 0.902 117 E CA -0.570 55.846 56.400 0.027 0.000 0.758 117 E CB 2.358 32.088 29.700 0.049 0.000 1.213 117 E HN 0.112 nan 8.360 nan 0.000 0.426 118 V N 6.043 125.924 119.914 -0.056 0.000 2.313 118 V HA 0.379 4.499 4.120 0.000 0.000 0.278 118 V C -2.105 173.889 176.094 -0.166 0.000 1.017 118 V CA -1.570 60.666 62.300 -0.106 0.000 0.823 118 V CB 0.994 32.775 31.823 -0.070 0.000 1.010 118 V HN 0.572 nan 8.190 nan 0.000 0.443 119 P HA 0.185 nan 4.420 nan 0.000 0.271 119 P C -0.637 176.564 177.300 -0.165 0.000 1.218 119 P CA -0.013 62.929 63.100 -0.263 0.000 0.780 119 P CB 1.654 33.097 31.700 -0.430 0.000 0.901 120 V N 4.471 124.312 119.914 -0.120 0.000 2.370 120 V HA 0.260 4.380 4.120 0.000 0.000 0.283 120 V C 0.578 176.620 176.094 -0.086 0.000 1.023 120 V CA -0.552 61.690 62.300 -0.098 0.000 0.857 120 V CB 0.903 32.673 31.823 -0.089 0.000 0.985 120 V HN 0.363 nan 8.190 nan 0.000 0.443 121 L N 4.142 125.320 121.223 -0.076 0.000 2.307 121 L HA 0.776 5.116 4.340 0.000 0.000 0.282 121 L C 0.473 177.310 176.870 -0.054 0.000 1.051 121 L CA -0.438 54.364 54.840 -0.063 0.000 0.804 121 L CB 1.595 43.616 42.059 -0.062 0.000 1.197 121 L HN 0.692 nan 8.230 nan 0.000 0.431 122 A N 3.359 126.152 122.820 -0.044 0.000 3.297 122 A HA 0.612 4.932 4.320 0.000 0.000 0.304 122 A C -2.314 175.256 177.584 -0.023 0.000 0.963 122 A CA -0.965 51.051 52.037 -0.035 0.000 0.935 122 A CB -0.563 18.419 19.000 -0.030 0.000 1.093 122 A HN 0.496 nan 8.150 nan 0.000 0.480 123 P HA 0.223 nan 4.420 nan 0.000 0.274 123 P C 1.072 178.362 177.300 -0.016 0.000 1.246 123 P CA -0.536 62.550 63.100 -0.024 0.000 0.795 123 P CB 0.898 32.578 31.700 -0.033 0.000 1.006 124 K N -0.121 120.271 120.400 -0.014 0.000 2.044 124 K HA -0.096 4.224 4.320 0.000 0.000 0.210 124 K C 0.395 176.988 176.600 -0.012 0.000 1.049 124 K CA 1.642 57.924 56.287 -0.008 0.000 0.927 124 K CB -0.327 32.168 32.500 -0.008 0.000 0.713 124 K HN 0.731 nan 8.250 nan 0.000 0.443 125 T N -2.573 111.968 114.554 -0.021 0.000 2.908 125 T HA 0.439 4.789 4.350 0.000 0.000 0.290 125 T C 0.408 175.082 174.700 -0.043 0.000 1.034 125 T CA -0.569 61.512 62.100 -0.032 0.000 1.010 125 T CB 2.071 70.922 68.868 -0.029 0.000 1.068 125 T HN 0.010 nan 8.240 nan 0.000 0.481 126 V N -1.982 117.887 119.914 -0.075 0.000 3.382 126 V HA 0.517 4.637 4.120 0.000 0.000 0.296 126 V C 0.362 176.390 176.094 -0.110 0.000 1.529 126 V CA -0.110 62.149 62.300 -0.067 0.000 1.048 126 V CB 0.084 31.889 31.823 -0.030 0.000 0.878 126 V HN 0.906 nan 8.190 nan 0.000 0.442 127 S N 0.532 116.143 115.700 -0.149 0.000 2.557 127 S HA 0.708 5.178 4.470 0.000 0.000 0.291 127 S C 0.691 175.295 174.600 0.007 0.000 1.116 127 S CA 0.617 58.771 58.200 -0.077 0.000 0.992 127 S CB 1.464 64.547 63.200 -0.195 0.000 1.028 127 S HN 2.041 nan 8.310 nan 0.000 0.484 128 A N 2.441 125.299 122.820 0.065 0.000 2.829 128 A HA -0.152 4.168 4.320 0.000 0.000 0.267 128 A C 0.583 178.184 177.584 0.029 0.000 1.370 128 A CA 1.780 53.854 52.037 0.062 0.000 0.900 128 A CB -2.812 16.226 19.000 0.064 0.000 1.044 128 A HN 1.602 nan 8.150 nan 0.000 0.691 129 T N -3.544 111.013 114.554 0.006 0.000 2.888 129 T HA 0.628 4.978 4.350 0.000 0.000 0.284 129 T C 0.441 175.128 174.700 -0.021 0.000 1.017 129 T CA 0.204 62.300 62.100 -0.008 0.000 1.022 129 T CB 1.841 70.698 68.868 -0.018 0.000 1.013 129 T HN 0.398 nan 8.240 nan 0.000 0.465 130 E N 0.694 120.884 120.200 -0.018 0.000 2.338 130 E HA -0.114 4.237 4.350 0.000 0.000 0.197 130 E C 1.687 178.261 176.600 -0.043 0.000 1.007 130 E CA 1.084 57.468 56.400 -0.027 0.000 0.849 130 E CB -0.189 29.503 29.700 -0.015 0.000 0.774 130 E HN 0.675 nan 8.360 nan 0.000 0.506 131 E N 0.210 120.387 120.200 -0.038 0.000 2.007 131 E HA -0.190 4.160 4.350 0.000 0.000 0.194 131 E C 2.006 178.566 176.600 -0.066 0.000 0.999 131 E CA 1.323 57.697 56.400 -0.043 0.000 0.811 131 E CB -0.557 29.123 29.700 -0.034 0.000 0.762 131 E HN 0.381 nan 8.360 nan 0.000 0.450 132 A N 1.641 124.419 122.820 -0.070 0.000 1.883 132 A HA -0.152 4.168 4.320 0.000 0.000 0.217 132 A C 2.446 179.927 177.584 -0.171 0.000 1.186 132 A CA 2.388 54.362 52.037 -0.105 0.000 0.624 132 A CB -0.760 18.195 19.000 -0.074 0.000 0.822 132 A HN 0.296 nan 8.150 nan 0.000 0.444 133 A N -0.488 122.247 122.820 -0.142 0.000 1.873 133 A HA -0.143 4.177 4.320 0.000 0.000 0.218 133 A C 2.184 179.668 177.584 -0.166 0.000 1.193 133 A CA 2.011 53.948 52.037 -0.167 0.000 0.629 133 A CB -0.767 18.177 19.000 -0.093 0.000 0.826 133 A HN 0.713 nan 8.150 nan 0.000 0.447 134 L N -0.094 121.061 121.223 -0.113 0.000 2.027 134 L HA -0.085 4.255 4.340 0.000 0.000 0.206 134 L C 2.629 179.433 176.870 -0.110 0.000 1.074 134 L CA 2.596 57.379 54.840 -0.096 0.000 0.745 134 L CB -0.760 41.261 42.059 -0.063 0.000 0.898 134 L HN 0.330 nan 8.230 nan 0.000 0.433 135 S N -1.043 114.591 115.700 -0.111 0.000 2.359 135 S HA -0.184 4.286 4.470 0.000 0.000 0.224 135 S C 1.989 176.500 174.600 -0.149 0.000 1.035 135 S CA 1.526 59.661 58.200 -0.108 0.000 1.018 135 S CB -0.577 62.567 63.200 -0.094 0.000 0.876 135 S HN 0.333 nan 8.310 nan 0.000 0.448 136 V N 2.115 121.890 119.914 -0.232 0.000 2.287 136 V HA -0.231 3.889 4.120 0.000 0.000 0.248 136 V C 2.688 178.608 176.094 -0.291 0.000 1.053 136 V CA 1.800 63.894 62.300 -0.344 0.000 1.027 136 V CB -1.302 30.117 31.823 -0.673 0.000 0.646 136 V HN 0.551 nan 8.190 nan 0.000 0.447 137 A N -0.543 122.116 122.820 -0.267 0.000 1.883 137 A HA -0.224 4.096 4.320 0.000 0.000 0.217 137 A C 2.207 179.713 177.584 -0.131 0.000 1.186 137 A CA 1.786 53.698 52.037 -0.208 0.000 0.624 137 A CB -0.507 18.388 19.000 -0.174 0.000 0.822 137 A HN 0.512 nan 8.150 nan 0.000 0.444 138 E N -0.089 120.050 120.200 -0.102 0.000 2.085 138 E HA -0.153 4.197 4.350 0.000 0.000 0.194 138 E C 2.351 178.931 176.600 -0.033 0.000 0.994 138 E CA 1.278 57.642 56.400 -0.060 0.000 0.801 138 E CB -0.628 29.042 29.700 -0.049 0.000 0.743 138 E HN 0.576 nan 8.360 nan 0.000 0.453 139 A N 1.096 123.892 122.820 -0.040 0.000 1.902 139 A HA -0.117 4.203 4.320 0.000 0.000 0.217 139 A C 2.284 179.917 177.584 0.082 0.000 1.181 139 A CA 1.025 53.081 52.037 0.033 0.000 0.623 139 A CB -0.678 18.295 19.000 -0.044 0.000 0.818 139 A HN 0.214 nan 8.150 nan 0.000 0.443 140 L N -0.931 120.277 121.223 -0.025 0.000 2.622 140 L HA -0.054 4.286 4.340 0.000 0.000 0.233 140 L C 2.474 179.325 176.870 -0.033 0.000 1.156 140 L CA 0.337 55.161 54.840 -0.027 0.000 0.866 140 L CB -0.395 41.602 42.059 -0.103 0.000 0.980 140 L HN 0.370 nan 8.230 nan 0.000 0.448 141 R N -0.182 120.297 120.500 -0.035 0.000 2.148 141 R HA -0.062 4.278 4.340 0.000 0.000 0.223 141 R C 1.483 177.740 176.300 -0.072 0.000 1.088 141 R CA 0.762 56.834 56.100 -0.047 0.000 0.985 141 R CB 0.139 30.414 30.300 -0.043 0.000 0.880 141 R HN 0.321 nan 8.270 nan 0.000 0.451 142 E N -0.772 119.366 120.200 -0.102 0.000 2.490 142 E HA 0.101 4.451 4.350 0.000 0.000 0.209 142 E C -0.299 176.011 176.600 -0.483 0.000 0.971 142 E CA 0.381 56.611 56.400 -0.283 0.000 0.988 142 E CB 0.729 30.210 29.700 -0.365 0.000 1.029 142 E HN 0.375 nan 8.360 nan 0.000 0.496 143 H N -0.921 118.124 119.070 -0.042 0.000 2.747 143 H HA 0.391 4.947 4.556 0.000 0.000 0.371 143 H C 0.874 176.179 175.328 -0.038 0.000 1.161 143 H CA -0.724 55.301 56.048 -0.038 0.000 1.167 143 H CB 1.462 31.201 29.762 -0.038 0.000 1.732 143 H HN -0.287 nan 8.280 nan 0.000 0.544 144 R N 0.701 121.255 120.500 0.089 0.000 2.236 144 R HA 0.352 4.692 4.340 0.000 0.000 0.208 144 R C -0.141 176.179 176.300 0.033 0.000 1.036 144 R CA 0.479 56.603 56.100 0.039 0.000 1.001 144 R CB 0.097 30.414 30.300 0.028 0.000 0.896 144 R HN 0.597 nan 8.270 nan 0.000 0.464 145 A N -0.208 122.642 122.820 0.050 0.000 2.612 145 A HA 0.592 4.912 4.320 0.000 0.000 0.293 145 A C -0.899 176.687 177.584 0.002 0.000 1.075 145 A CA -0.668 51.383 52.037 0.024 0.000 0.680 145 A CB 1.132 20.130 19.000 -0.003 0.000 1.279 145 A HN 0.300 nan 8.150 nan 0.000 0.411 146 C N -0.096 119.212 119.300 0.014 0.000 3.173 146 C HA 0.879 5.339 4.460 0.000 0.000 0.310 146 C C -1.134 173.868 174.990 0.019 0.000 1.306 146 C CA -0.900 58.103 59.018 -0.025 0.000 1.426 146 C CB 0.197 27.907 27.740 -0.051 0.000 1.800 146 C HN 0.936 nan 8.230 nan 0.000 0.470 147 L N 1.512 122.719 121.223 -0.027 0.000 2.329 147 L HA 0.617 4.957 4.340 0.000 0.000 0.279 147 L C -0.558 176.306 176.870 -0.010 0.000 1.014 147 L CA -0.632 54.190 54.840 -0.030 0.000 0.814 147 L CB 1.625 43.634 42.059 -0.083 0.000 1.257 147 L HN 0.667 nan 8.230 nan 0.000 0.424 148 L N 4.037 125.279 121.223 0.031 0.000 2.276 148 L HA 0.418 4.758 4.340 0.000 0.000 0.286 148 L C 0.331 177.180 176.870 -0.036 0.000 1.024 148 L CA -0.558 54.315 54.840 0.055 0.000 0.826 148 L CB 1.224 43.416 42.059 0.220 0.000 1.211 148 L HN 0.588 nan 8.230 nan 0.000 0.422 149 R N 3.024 123.454 120.500 -0.118 0.000 2.485 149 R HA -0.001 4.339 4.340 0.000 0.000 0.304 149 R C 1.167 177.276 176.300 -0.319 0.000 0.934 149 R CA 1.326 57.252 56.100 -0.289 0.000 1.102 149 R CB 0.095 30.251 30.300 -0.241 0.000 0.906 149 R HN 0.909 nan 8.270 nan 0.000 0.407 150 G N 2.440 110.855 108.800 -0.642 0.000 2.189 150 G HA2 -0.370 3.590 3.960 0.000 0.000 0.267 150 G HA3 -0.370 3.590 3.960 0.000 0.000 0.267 150 G C 0.389 175.347 174.900 0.097 0.000 0.975 150 G CA 0.832 45.737 45.100 -0.324 0.000 0.644 150 G HN 0.841 nan 8.290 nan 0.000 0.537 151 H N -0.423 118.623 119.070 -0.039 0.000 2.329 151 H HA 0.541 5.097 4.556 0.000 0.000 0.285 151 H C 1.512 176.865 175.328 0.041 0.000 1.062 151 H CA 2.425 58.526 56.048 0.090 0.000 1.511 151 H CB 0.513 30.350 29.762 0.126 0.000 1.471 151 H HN 0.935 nan 8.280 nan 0.000 0.613 152 G N -0.659 108.022 108.800 -0.198 0.000 2.474 152 G HA2 0.559 4.519 3.960 0.000 0.000 0.234 152 G HA3 0.559 4.519 3.960 0.000 0.000 0.234 152 G C -1.457 173.273 174.900 -0.282 0.000 1.204 152 G CA -0.087 44.713 45.100 -0.500 0.000 0.939 152 G HN 0.706 nan 8.290 nan 0.000 0.491 153 A N -1.289 121.302 122.820 -0.381 0.000 2.594 153 A HA 0.875 5.195 4.320 0.000 0.000 0.291 153 A C -2.039 175.353 177.584 -0.320 0.000 1.105 153 A CA -0.583 51.338 52.037 -0.194 0.000 0.694 153 A CB 1.363 20.267 19.000 -0.161 0.000 1.291 153 A HN 0.889 nan 8.150 nan 0.000 0.410 154 F N -0.034 119.891 119.950 -0.042 0.000 2.540 154 F HA 0.746 5.273 4.527 0.000 0.000 0.317 154 F C 0.484 176.232 175.800 -0.087 0.000 1.104 154 F CA -0.153 57.806 58.000 -0.067 0.000 0.913 154 F CB 2.602 41.511 39.000 -0.152 0.000 1.170 154 F HN 0.835 nan 8.300 nan 0.000 0.450 155 A N 2.013 124.870 122.820 0.062 0.000 2.393 155 A HA 0.830 5.150 4.320 0.000 0.000 0.306 155 A C -1.219 176.367 177.584 0.003 0.000 1.050 155 A CA -0.807 51.234 52.037 0.007 0.000 0.724 155 A CB 1.473 20.444 19.000 -0.049 0.000 1.248 155 A HN 0.901 nan 8.150 nan 0.000 0.424 156 V N 0.039 119.949 119.914 -0.007 0.000 2.630 156 V HA 0.971 5.092 4.120 0.000 0.000 0.305 156 V C 0.280 176.376 176.094 0.003 0.000 1.046 156 V CA 0.026 62.321 62.300 -0.007 0.000 0.934 156 V CB 1.425 33.235 31.823 -0.021 0.000 1.003 156 V HN 1.434 nan 8.190 nan 0.000 0.451 157 G N 2.209 111.025 108.800 0.028 0.000 2.416 157 G HA2 0.621 4.581 3.960 0.000 0.000 0.329 157 G HA3 0.621 4.581 3.960 0.000 0.000 0.329 157 G C -0.279 174.651 174.900 0.050 0.000 1.173 157 G CA -0.730 44.388 45.100 0.029 0.000 0.929 157 G HN 0.876 nan 8.290 nan 0.000 0.475 158 L N 0.637 121.884 121.223 0.040 0.000 2.817 158 L HA 0.260 4.600 4.340 0.000 0.000 0.248 158 L C 1.236 178.133 176.870 0.045 0.000 1.133 158 L CA -0.113 54.755 54.840 0.046 0.000 0.935 158 L CB 0.179 42.259 42.059 0.035 0.000 1.266 158 L HN 0.359 nan 8.230 nan 0.000 0.535 159 K N 1.088 121.513 120.400 0.040 0.000 2.440 159 K HA -0.104 4.216 4.320 0.000 0.000 0.270 159 K C 1.032 177.657 176.600 0.041 0.000 0.980 159 K CA 0.118 56.428 56.287 0.038 0.000 0.953 159 K CB 0.897 33.416 32.500 0.033 0.000 0.925 159 K HN 0.051 nan 8.250 nan 0.000 0.497 160 E N 1.583 121.806 120.200 0.037 0.000 2.077 160 E HA -0.134 4.216 4.350 0.000 0.000 0.193 160 E C -0.046 176.578 176.600 0.039 0.000 0.989 160 E CA 0.665 57.087 56.400 0.036 0.000 0.800 160 E CB 0.151 29.870 29.700 0.031 0.000 0.746 160 E HN 0.632 nan 8.360 nan 0.000 0.452 161 A N 1.910 124.753 122.820 0.038 0.000 2.454 161 A HA 0.138 4.458 4.320 0.000 0.000 0.260 161 A C -1.540 176.075 177.584 0.051 0.000 1.106 161 A CA -1.128 50.934 52.037 0.042 0.000 0.780 161 A CB 0.275 19.297 19.000 0.036 0.000 1.044 161 A HN 0.211 nan 8.150 nan 0.000 0.498 162 P HA -0.263 nan 4.420 nan 0.000 0.216 162 P C 1.076 178.422 177.300 0.076 0.000 1.153 162 P CA 1.788 64.940 63.100 0.087 0.000 0.858 162 P CB 0.117 31.889 31.700 0.120 0.000 0.789 163 E N 1.138 121.381 120.200 0.072 0.000 2.110 163 E HA -0.202 4.148 4.350 0.000 0.000 0.193 163 E C 1.736 178.340 176.600 0.007 0.000 0.988 163 E CA 1.254 57.679 56.400 0.043 0.000 0.804 163 E CB -0.953 28.777 29.700 0.050 0.000 0.745 163 E HN 0.398 nan 8.360 nan 0.000 0.458 164 E N 1.011 121.222 120.200 0.018 0.000 2.152 164 E HA -0.007 4.343 4.350 0.000 0.000 0.192 164 E C 2.138 178.743 176.600 0.009 0.000 0.983 164 E CA 0.872 57.278 56.400 0.010 0.000 0.818 164 E CB -0.086 29.625 29.700 0.019 0.000 0.758 164 E HN 0.403 nan 8.360 nan 0.000 0.467 165 A N 1.382 124.216 122.820 0.022 0.000 1.898 165 A HA -0.143 4.177 4.320 0.000 0.000 0.216 165 A C 2.160 179.750 177.584 0.010 0.000 1.181 165 A CA 0.858 52.913 52.037 0.029 0.000 0.620 165 A CB -0.433 18.602 19.000 0.058 0.000 0.819 165 A HN 0.199 nan 8.150 nan 0.000 0.442 166 L N -0.229 120.985 121.223 -0.016 0.000 2.056 166 L HA -0.059 4.281 4.340 0.000 0.000 0.207 166 L C 2.244 179.070 176.870 -0.074 0.000 1.078 166 L CA 1.604 56.395 54.840 -0.081 0.000 0.749 166 L CB -0.487 41.450 42.059 -0.204 0.000 0.901 166 L HN 0.392 nan 8.230 nan 0.000 0.433 167 L N -0.672 120.517 121.223 -0.057 0.000 2.141 167 L HA -0.194 4.146 4.340 0.000 0.000 0.209 167 L C 2.548 179.441 176.870 0.038 0.000 1.094 167 L CA 1.473 56.306 54.840 -0.011 0.000 0.763 167 L CB -0.535 41.506 42.059 -0.030 0.000 0.908 167 L HN 0.456 nan 8.230 nan 0.000 0.437 168 E N 0.508 120.702 120.200 -0.010 0.000 2.047 168 E HA -0.231 4.119 4.350 0.000 0.000 0.191 168 E C 2.242 178.798 176.600 -0.074 0.000 0.987 168 E CA 1.149 57.519 56.400 -0.049 0.000 0.799 168 E CB 0.028 29.710 29.700 -0.031 0.000 0.752 168 E HN 0.437 nan 8.360 nan 0.000 0.449 169 A N 0.646 123.443 122.820 -0.038 0.000 1.877 169 A HA -0.222 4.098 4.320 0.000 0.000 0.216 169 A C 2.099 179.635 177.584 -0.080 0.000 1.186 169 A CA 1.619 53.628 52.037 -0.047 0.000 0.620 169 A CB -1.109 17.885 19.000 -0.011 0.000 0.822 169 A HN 0.640 nan 8.150 nan 0.000 0.443 170 Y N 0.783 120.982 120.300 -0.169 0.000 2.165 170 Y HA -0.114 4.436 4.550 0.000 0.000 0.286 170 Y C 2.342 178.143 175.900 -0.166 0.000 1.155 170 Y CA 1.709 59.692 58.100 -0.195 0.000 1.164 170 Y CB -0.743 37.574 38.460 -0.238 0.000 0.978 170 Y HN 0.205 nan 8.280 nan 0.000 0.513 171 G N 0.726 109.299 108.800 -0.377 0.000 2.422 171 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 171 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 171 G C 1.630 176.278 174.900 -0.420 0.000 1.146 171 G CA 1.204 46.028 45.100 -0.460 0.000 0.769 171 G HN 0.484 nan 8.290 nan 0.000 0.547 172 L N -0.641 120.391 121.223 -0.318 0.000 2.093 172 L HA 0.005 4.345 4.340 0.000 0.000 0.208 172 L C 2.779 179.522 176.870 -0.212 0.000 1.085 172 L CA 0.997 55.698 54.840 -0.233 0.000 0.755 172 L CB -0.275 41.696 42.059 -0.147 0.000 0.904 172 L HN 0.255 nan 8.230 nan 0.000 0.435 173 M N 0.143 119.589 119.600 -0.257 0.000 2.132 173 M HA -0.158 4.322 4.480 0.000 0.000 0.263 173 M C 2.430 178.570 176.300 -0.266 0.000 1.065 173 M CA 2.436 57.596 55.300 -0.235 0.000 1.122 173 M CB -0.563 31.901 32.600 -0.227 0.000 1.365 173 M HN 0.345 nan 8.290 nan 0.000 0.411 174 T N -3.753 110.560 114.554 -0.402 0.000 2.821 174 T HA -0.088 4.263 4.350 0.000 0.000 0.267 174 T C 1.818 176.394 174.700 -0.207 0.000 1.046 174 T CA 1.858 63.758 62.100 -0.333 0.000 1.139 174 T CB -1.193 67.397 68.868 -0.464 0.000 0.871 174 T HN 0.378 nan 8.240 nan 0.000 0.454 175 T N 2.294 116.730 114.554 -0.196 0.000 2.788 175 T HA 0.024 4.374 4.350 0.000 0.000 0.268 175 T C 1.765 176.422 174.700 -0.073 0.000 1.044 175 T CA 1.225 63.267 62.100 -0.097 0.000 1.139 175 T CB -0.523 68.312 68.868 -0.056 0.000 0.867 175 T HN 0.264 nan 8.240 nan 0.000 0.454 176 L N 1.737 122.902 121.223 -0.096 0.000 2.017 176 L HA -0.036 4.304 4.340 0.000 0.000 0.208 176 L C 2.343 179.161 176.870 -0.086 0.000 1.073 176 L CA 2.024 56.816 54.840 -0.081 0.000 0.745 176 L CB -0.859 41.145 42.059 -0.093 0.000 0.894 176 L HN 0.128 nan 8.230 nan 0.000 0.432 177 E N -0.130 120.008 120.200 -0.103 0.000 2.106 177 E HA -0.200 4.150 4.350 0.000 0.000 0.192 177 E C 1.995 178.543 176.600 -0.087 0.000 0.984 177 E CA 1.534 57.877 56.400 -0.095 0.000 0.806 177 E CB -0.168 29.475 29.700 -0.096 0.000 0.750 177 E HN 0.672 nan 8.360 nan 0.000 0.458 178 E N -0.274 119.882 120.200 -0.075 0.000 2.077 178 E HA -0.130 4.220 4.350 0.000 0.000 0.193 178 E C 2.164 178.733 176.600 -0.053 0.000 0.989 178 E CA 1.265 57.635 56.400 -0.051 0.000 0.800 178 E CB -0.101 29.579 29.700 -0.033 0.000 0.746 178 E HN 0.134 nan 8.360 nan 0.000 0.452 179 S N 0.618 116.288 115.700 -0.050 0.000 2.382 179 S HA -0.136 4.334 4.470 0.000 0.000 0.228 179 S C 2.091 176.649 174.600 -0.071 0.000 1.027 179 S CA 0.924 59.096 58.200 -0.046 0.000 0.991 179 S CB -0.140 63.040 63.200 -0.033 0.000 0.823 179 S HN 0.385 nan 8.310 nan 0.000 0.469 180 A N 1.376 124.145 122.820 -0.085 0.000 1.898 180 A HA -0.158 4.162 4.320 0.000 0.000 0.216 180 A C 2.094 179.579 177.584 -0.165 0.000 1.181 180 A CA 1.315 53.294 52.037 -0.098 0.000 0.620 180 A CB -0.594 18.353 19.000 -0.087 0.000 0.819 180 A HN 0.538 nan 8.150 nan 0.000 0.442 181 Q N -0.522 119.141 119.800 -0.228 0.000 2.084 181 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 181 Q C 2.067 177.725 176.000 -0.570 0.000 0.978 181 Q CA 1.515 57.016 55.803 -0.502 0.000 0.844 181 Q CB -0.340 28.145 28.738 -0.421 0.000 0.898 181 Q HN 0.727 nan 8.270 nan 0.000 0.426 182 I N 0.692 121.142 120.570 -0.200 0.000 2.208 182 I HA -0.309 3.861 4.170 0.000 0.000 0.245 182 I C 2.223 178.344 176.117 0.006 0.000 1.097 182 I CA 1.074 62.367 61.300 -0.010 0.000 1.363 182 I CB -0.233 37.781 38.000 0.023 0.000 1.051 182 I HN 0.222 nan 8.210 nan 0.000 0.413 183 L N -0.159 121.032 121.223 -0.054 0.000 2.012 183 L HA -0.249 4.092 4.340 0.000 0.000 0.210 183 L C 2.570 179.462 176.870 0.038 0.000 1.073 183 L CA 1.148 55.976 54.840 -0.019 0.000 0.748 183 L CB -0.497 41.536 42.059 -0.043 0.000 0.891 183 L HN 0.288 nan 8.230 nan 0.000 0.431 184 L N -0.953 120.234 121.223 -0.059 0.000 1.994 184 L HA -0.253 4.087 4.340 0.000 0.000 0.208 184 L C 2.385 179.320 176.870 0.109 0.000 1.071 184 L CA 1.833 56.656 54.840 -0.028 0.000 0.745 184 L CB -0.751 41.217 42.059 -0.152 0.000 0.892 184 L HN 0.150 nan 8.230 nan 0.000 0.431 185 Y N -1.360 119.004 120.300 0.106 0.000 2.165 185 Y HA -0.326 4.224 4.550 0.000 0.000 0.286 185 Y C 2.840 178.837 175.900 0.161 0.000 1.155 185 Y CA 1.237 59.407 58.100 0.118 0.000 1.164 185 Y CB -0.616 37.892 38.460 0.080 0.000 0.978 185 Y HN 0.425 nan 8.280 nan 0.000 0.513 186 H N 1.337 120.537 119.070 0.216 0.000 2.352 186 H HA -0.192 4.364 4.556 0.000 0.000 0.299 186 H C 2.382 177.817 175.328 0.178 0.000 1.097 186 H CA 1.990 58.129 56.048 0.151 0.000 1.311 186 H CB -0.133 29.676 29.762 0.079 0.000 1.377 186 H HN 0.278 nan 8.280 nan 0.000 0.504 187 R N 0.203 120.875 120.500 0.287 0.000 2.075 187 R HA -0.037 4.303 4.340 0.000 0.000 0.232 187 R C 2.832 179.208 176.300 0.126 0.000 1.126 187 R CA 1.042 57.256 56.100 0.191 0.000 0.963 187 R CB -0.039 30.358 30.300 0.161 0.000 0.858 187 R HN 0.312 nan 8.270 nan 0.000 0.435 188 L N -0.401 120.919 121.223 0.162 0.000 2.093 188 L HA -0.205 4.135 4.340 0.000 0.000 0.208 188 L C 2.492 179.438 176.870 0.127 0.000 1.085 188 L CA 1.116 56.037 54.840 0.134 0.000 0.755 188 L CB -0.776 41.385 42.059 0.170 0.000 0.904 188 L HN 0.485 nan 8.230 nan 0.000 0.435 189 W N 1.744 123.041 121.300 -0.006 0.000 2.355 189 W HA -0.284 4.376 4.660 0.000 0.000 0.309 189 W C 2.456 178.931 176.519 -0.072 0.000 1.206 189 W CA 2.124 59.443 57.345 -0.044 0.000 1.284 189 W CB -0.155 29.267 29.460 -0.063 0.000 1.145 189 W HN 0.268 nan 8.180 nan 0.000 0.502 190 Q N 0.539 120.410 119.800 0.120 0.000 2.084 190 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 190 Q C 2.372 178.343 176.000 -0.049 0.000 0.978 190 Q CA 2.840 58.651 55.803 0.013 0.000 0.844 190 Q CB -1.199 27.529 28.738 -0.017 0.000 0.898 190 Q HN 0.187 nan 8.270 nan 0.000 0.426 191 G N -0.447 108.337 108.800 -0.027 0.000 2.443 191 G HA2 -0.114 3.847 3.960 0.000 0.000 0.219 191 G HA3 -0.114 3.847 3.960 0.000 0.000 0.219 191 G C 1.265 176.117 174.900 -0.080 0.000 1.131 191 G CA 0.602 45.679 45.100 -0.038 0.000 0.775 191 G HN 0.501 nan 8.290 nan 0.000 0.547 192 A N 0.002 122.741 122.820 -0.136 0.000 2.251 192 A HA 0.569 4.889 4.320 0.000 0.000 0.209 192 A C 1.388 178.833 177.584 -0.231 0.000 1.187 192 A CA 0.792 52.720 52.037 -0.181 0.000 0.823 192 A CB -0.107 18.758 19.000 -0.225 0.000 0.846 192 A HN 0.516 nan 8.150 nan 0.000 0.486 193 G N -0.275 108.390 108.800 -0.226 0.000 2.601 193 G HA2 0.549 4.509 3.960 0.000 0.000 0.317 193 G HA3 0.549 4.509 3.960 0.000 0.000 0.317 193 G C -2.743 172.089 174.900 -0.113 0.000 1.246 193 G CA -1.388 43.590 45.100 -0.202 0.000 1.012 193 G HN 0.156 nan 8.290 nan 0.000 0.494 194 P HA 0.481 nan 4.420 nan 0.000 0.272 194 P C -0.568 176.668 177.300 -0.107 0.000 1.223 194 P CA -0.136 62.912 63.100 -0.086 0.000 0.784 194 P CB 1.435 33.105 31.700 -0.049 0.000 0.923 195 A N 2.243 124.995 122.820 -0.114 0.000 3.300 195 A HA 0.384 4.704 4.320 0.000 0.000 0.300 195 A C -0.289 177.249 177.584 -0.076 0.000 1.099 195 A CA -0.450 51.517 52.037 -0.116 0.000 0.846 195 A CB -0.418 18.470 19.000 -0.187 0.000 1.255 195 A HN 0.408 nan 8.150 nan 0.000 0.519 196 L N 0.000 121.194 121.223 -0.049 0.000 2.949 196 L HA 0.000 4.340 4.340 0.000 0.000 0.249 196 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 196 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 196 L HN 0.000 nan 8.230 nan 0.000 0.502