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 3ca1_1_A DATA FIRST_RESID 1 DATA SEQUENCE TSFTRNIVGR DGLcVDVRNG YDTDGTPLQL WPcGTQRNQR WTFDSDDTIR DATA SEQUENCE SMGKcMTANG LNNGSNIVIF NcSTAAENAI KWEVPIDGSI INPSSGLVMT DATA SEQUENCE APRAASRTIL LLEDNIYAAS QGWTVTNNVK PIVASIVGYK EMcLQSNGEN DATA SEQUENCE NGVWMEDcEA TSLQQQWALY GDRTIRVNST RGLcVTTNGY NSKDLIIILK DATA SEQUENCE cQGLPSQRWF FNSDGAIVNP KSRLVMDVRA SNVSLREIII FPATGNPNQQ DATA SEQUENCE WVTQVLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.810 174.700 0.184 0.000 1.109 1 T CA 0.000 62.184 62.100 0.140 0.000 1.349 1 T CB 0.000 68.929 68.868 0.101 0.000 0.612 2 S N 1.235 117.047 115.700 0.186 0.000 2.568 2 S HA 0.927 5.393 4.470 -0.008 0.000 0.293 2 S C -0.918 173.856 174.600 0.290 0.000 1.089 2 S CA -0.783 57.529 58.200 0.186 0.000 0.945 2 S CB 2.062 65.310 63.200 0.081 0.000 1.077 2 S HN 0.533 nan 8.310 nan 0.000 0.485 3 F N -1.519 118.518 119.950 0.145 0.000 2.645 3 F HA 0.856 5.378 4.527 -0.007 0.000 0.310 3 F C -1.035 174.890 175.800 0.207 0.000 1.102 3 F CA -0.824 57.256 58.000 0.133 0.000 0.952 3 F CB 1.411 40.468 39.000 0.095 0.000 1.326 3 F HN 0.538 nan 8.300 nan 0.000 0.456 4 T N 2.840 117.537 114.554 0.239 0.000 2.861 4 T HA 0.739 5.084 4.350 -0.008 0.000 0.287 4 T C -0.742 174.110 174.700 0.254 0.000 1.003 4 T CA -0.857 61.348 62.100 0.174 0.000 0.977 4 T CB 1.661 70.588 68.868 0.099 0.000 0.996 4 T HN 0.574 nan 8.240 nan 0.000 0.448 5 R N 1.745 122.422 120.500 0.296 0.000 2.795 5 R HA 0.496 4.831 4.340 -0.008 0.000 0.268 5 R C -0.869 175.619 176.300 0.314 0.000 1.041 5 R CA -0.990 55.282 56.100 0.286 0.000 0.927 5 R CB 1.044 31.522 30.300 0.297 0.000 1.235 5 R HN 0.520 nan 8.270 nan 0.000 0.463 6 N N -0.043 118.815 118.700 0.263 0.000 2.463 6 N HA 0.491 5.226 4.740 -0.008 0.000 0.270 6 N C -0.524 175.176 175.510 0.317 0.000 1.205 6 N CA -0.205 53.028 53.050 0.306 0.000 0.974 6 N CB 0.748 39.363 38.487 0.214 0.000 1.197 6 N HN 0.306 nan 8.380 nan 0.000 0.504 7 I N 0.937 121.695 120.570 0.313 0.000 2.439 7 I HA 0.280 4.445 4.170 -0.008 0.000 0.283 7 I C -0.972 175.307 176.117 0.270 0.000 1.023 7 I CA -0.838 60.593 61.300 0.218 0.000 1.100 7 I CB 1.375 39.371 38.000 -0.007 0.000 1.238 7 I HN 0.044 nan 8.210 nan 0.000 0.445 8 V N 5.515 125.593 119.914 0.272 0.000 2.439 8 V HA 0.783 4.899 4.120 -0.008 0.000 0.282 8 V C 0.634 176.895 176.094 0.279 0.000 1.039 8 V CA -0.097 62.348 62.300 0.242 0.000 0.913 8 V CB 1.123 33.024 31.823 0.130 0.000 0.983 8 V HN 0.955 nan 8.190 nan 0.000 0.460 9 G N 3.519 112.423 108.800 0.175 0.000 3.253 9 G HA2 0.387 4.342 3.960 -0.008 0.000 0.175 9 G HA3 0.387 4.342 3.960 -0.008 0.000 0.175 9 G C -0.319 174.450 174.900 -0.218 0.000 1.098 9 G CA -0.990 43.926 45.100 -0.307 0.000 0.790 9 G HN 0.610 nan 8.290 nan 0.000 0.648 10 R N 0.460 120.741 120.500 -0.365 0.000 2.504 10 R HA 0.136 4.471 4.340 -0.008 0.000 0.291 10 R C -0.239 176.052 176.300 -0.015 0.000 0.974 10 R CA 1.143 57.136 56.100 -0.178 0.000 1.077 10 R CB -0.147 30.057 30.300 -0.159 0.000 0.926 10 R HN 0.485 nan 8.270 nan 0.000 0.407 11 D N 2.702 123.117 120.400 0.025 0.000 3.039 11 D HA -0.195 4.441 4.640 -0.008 0.000 0.222 11 D C 0.752 177.232 176.300 0.299 0.000 1.179 11 D CA 1.960 56.013 54.000 0.090 0.000 0.880 11 D CB -1.145 39.672 40.800 0.029 0.000 1.115 11 D HN 0.972 nan 8.370 nan 0.000 0.416 12 G N -2.110 106.877 108.800 0.311 0.000 2.162 12 G HA2 -0.325 3.630 3.960 -0.008 0.000 0.260 12 G HA3 -0.325 3.630 3.960 -0.008 0.000 0.260 12 G C 0.302 175.256 174.900 0.090 0.000 0.976 12 G CA 0.517 45.713 45.100 0.160 0.000 0.655 12 G HN 0.445 nan 8.290 nan 0.000 0.533 13 L N -0.151 121.134 121.223 0.103 0.000 2.475 13 L HA 0.639 4.975 4.340 -0.008 0.000 0.253 13 L C 1.186 178.160 176.870 0.173 0.000 1.198 13 L CA -0.314 54.589 54.840 0.106 0.000 0.814 13 L CB 0.752 42.870 42.059 0.099 0.000 1.134 13 L HN 0.247 nan 8.230 nan 0.000 0.478 14 c N -0.248 118.480 118.600 0.213 0.000 2.562 14 c HA 0.559 5.125 4.570 -0.008 0.000 0.332 14 c C -0.212 174.059 174.090 0.301 0.000 1.201 14 c CA -1.046 55.442 56.329 0.266 0.000 1.803 14 c CB 1.837 44.494 42.510 0.245 0.000 2.328 14 c HN 0.421 nan 8.230 nan 0.000 0.500 15 V N 3.352 123.430 119.914 0.272 0.000 2.479 15 V HA 0.224 4.340 4.120 -0.008 0.000 0.281 15 V C 0.102 176.429 176.094 0.388 0.000 1.031 15 V CA 0.834 63.235 62.300 0.169 0.000 1.038 15 V CB 0.404 32.093 31.823 -0.224 0.000 0.981 15 V HN 0.840 nan 8.190 nan 0.000 0.478 16 D N 4.004 124.588 120.400 0.307 0.000 2.936 16 D HA 0.277 4.913 4.640 -0.008 0.000 0.238 16 D C -0.888 175.509 176.300 0.162 0.000 1.248 16 D CA -0.416 53.732 54.000 0.247 0.000 0.903 16 D CB 2.601 43.531 40.800 0.216 0.000 1.544 16 D HN 0.266 nan 8.370 nan 0.000 0.543 17 V N 4.410 124.388 119.914 0.106 0.000 2.439 17 V HA 0.182 4.297 4.120 -0.008 0.000 0.271 17 V C 1.172 177.214 176.094 -0.086 0.000 1.040 17 V CA -0.285 62.037 62.300 0.037 0.000 1.002 17 V CB 0.593 32.411 31.823 -0.010 0.000 1.000 17 V HN 0.446 nan 8.190 nan 0.000 0.477 18 R N 5.430 125.872 120.500 -0.098 0.000 2.502 18 R HA 0.007 4.342 4.340 -0.008 0.000 0.292 18 R C 0.910 176.980 176.300 -0.384 0.000 0.998 18 R CA 0.430 56.399 56.100 -0.217 0.000 1.056 18 R CB -0.084 30.127 30.300 -0.148 0.000 0.939 18 R HN 0.900 nan 8.270 nan 0.000 0.411 19 N N 2.528 120.914 118.700 -0.524 0.000 2.900 19 N HA -0.208 4.527 4.740 -0.008 0.000 0.240 19 N C 0.663 175.855 175.510 -0.530 0.000 0.953 19 N CA 1.441 54.071 53.050 -0.701 0.000 0.950 19 N CB -1.347 36.386 38.487 -1.257 0.000 1.102 19 N HN 0.978 nan 8.380 nan 0.000 0.593 20 G N -0.975 107.634 108.800 -0.318 0.000 2.168 20 G HA2 -0.375 3.580 3.960 -0.008 0.000 0.257 20 G HA3 -0.375 3.580 3.960 -0.008 0.000 0.257 20 G C -0.091 174.838 174.900 0.048 0.000 0.997 20 G CA 0.718 45.740 45.100 -0.130 0.000 0.708 20 G HN 0.435 nan 8.290 nan 0.000 0.520 21 Y N 0.953 121.194 120.300 -0.100 0.000 2.346 21 Y HA 0.383 4.930 4.550 -0.006 0.000 0.330 21 Y C 1.359 177.208 175.900 -0.085 0.000 1.178 21 Y CA -1.098 56.951 58.100 -0.084 0.000 1.331 21 Y CB 0.964 39.381 38.460 -0.072 0.000 1.253 21 Y HN 0.311 nan 8.280 nan 0.000 0.529 22 D N -1.402 119.035 120.400 0.062 0.000 2.395 22 D HA -0.016 4.619 4.640 -0.008 0.000 0.213 22 D C 0.420 176.690 176.300 -0.051 0.000 1.110 22 D CA -0.165 53.825 54.000 -0.018 0.000 0.835 22 D CB -0.624 40.142 40.800 -0.056 0.000 0.965 22 D HN 0.418 nan 8.370 nan 0.000 0.505 23 T N -1.047 113.482 114.554 -0.042 0.000 2.930 23 T HA 0.077 4.422 4.350 -0.008 0.000 0.306 23 T C 0.202 174.839 174.700 -0.105 0.000 1.045 23 T CA -0.604 61.442 62.100 -0.090 0.000 1.134 23 T CB 0.673 69.489 68.868 -0.086 0.000 0.961 23 T HN -0.153 nan 8.240 nan 0.000 0.545 24 D N 2.141 122.403 120.400 -0.229 0.000 2.525 24 D HA 0.328 4.963 4.640 -0.008 0.000 0.235 24 D C 1.552 177.799 176.300 -0.089 0.000 1.137 24 D CA 1.830 55.591 54.000 -0.398 0.000 0.868 24 D CB 0.274 40.515 40.800 -0.931 0.000 1.180 24 D HN 1.082 nan 8.370 nan 0.000 0.465 25 G N 1.899 110.779 108.800 0.135 0.000 2.175 25 G HA2 -0.276 3.679 3.960 -0.008 0.000 0.244 25 G HA3 -0.276 3.679 3.960 -0.008 0.000 0.244 25 G C 0.566 175.544 174.900 0.129 0.000 0.982 25 G CA 0.272 45.502 45.100 0.217 0.000 0.641 25 G HN 0.592 nan 8.290 nan 0.000 0.527 26 T N 4.463 119.073 114.554 0.094 0.000 2.867 26 T HA 0.446 4.791 4.350 -0.008 0.000 0.297 26 T C -1.504 173.240 174.700 0.075 0.000 0.989 26 T CA 0.164 62.311 62.100 0.079 0.000 1.159 26 T CB 1.719 70.633 68.868 0.076 0.000 0.928 26 T HN 0.335 nan 8.240 nan 0.000 0.538 27 P HA 0.262 nan 4.420 nan 0.000 0.274 27 P C -0.448 176.878 177.300 0.043 0.000 1.256 27 P CA -0.566 62.563 63.100 0.049 0.000 0.795 27 P CB 0.790 32.512 31.700 0.036 0.000 1.038 28 L N 0.892 122.136 121.223 0.035 0.000 2.357 28 L HA 0.435 4.771 4.340 -0.008 0.000 0.273 28 L C 0.952 177.843 176.870 0.034 0.000 1.080 28 L CA -0.351 54.508 54.840 0.033 0.000 0.803 28 L CB 0.762 42.794 42.059 -0.046 0.000 1.174 28 L HN 0.532 nan 8.230 nan 0.000 0.443 29 Q N 2.060 121.901 119.800 0.069 0.000 2.553 29 Q HA 0.609 4.944 4.340 -0.008 0.000 0.293 29 Q C -1.543 174.563 176.000 0.178 0.000 1.038 29 Q CA -1.042 54.826 55.803 0.107 0.000 0.777 29 Q CB 2.056 30.851 28.738 0.095 0.000 1.487 29 Q HN 0.456 nan 8.270 nan 0.000 0.426 30 L N 1.327 122.681 121.223 0.219 0.000 2.349 30 L HA 0.515 4.850 4.340 -0.008 0.000 0.275 30 L C -0.611 176.486 176.870 0.378 0.000 1.115 30 L CA -0.329 54.673 54.840 0.270 0.000 0.820 30 L CB 0.616 42.804 42.059 0.216 0.000 1.135 30 L HN 0.564 nan 8.230 nan 0.000 0.445 31 W N 4.655 126.010 121.300 0.093 0.000 3.296 31 W HA 0.300 4.956 4.660 -0.006 0.000 0.314 31 W C -2.784 173.779 176.519 0.073 0.000 1.238 31 W CA -1.828 55.557 57.345 0.068 0.000 1.193 31 W CB 2.386 31.878 29.460 0.054 0.000 1.383 31 W HN 0.190 nan 8.180 nan 0.000 0.545 32 P HA -0.064 nan 4.420 nan 0.000 0.264 32 P C -0.116 177.170 177.300 -0.024 0.000 1.183 32 P CA 0.579 63.517 63.100 -0.270 0.000 0.763 32 P CB 0.350 31.770 31.700 -0.467 0.000 0.807 33 c N 3.530 122.150 118.600 0.034 0.000 2.662 33 c HA 0.602 5.168 4.570 -0.008 0.000 0.420 33 c C 1.318 175.462 174.090 0.089 0.000 1.314 33 c CA 0.739 57.127 56.329 0.098 0.000 1.963 33 c CB -0.511 42.047 42.510 0.079 0.000 2.686 33 c HN 0.780 nan 8.230 nan 0.000 0.609 34 G N 0.957 109.829 108.800 0.120 0.000 2.682 34 G HA2 0.539 4.494 3.960 -0.008 0.000 0.303 34 G HA3 0.539 4.494 3.960 -0.008 0.000 0.303 34 G C 0.316 175.266 174.900 0.084 0.000 1.341 34 G CA 0.407 45.565 45.100 0.096 0.000 0.784 34 G HN 0.600 nan 8.290 nan 0.000 0.497 35 T N -1.452 113.139 114.554 0.061 0.000 3.107 35 T HA 0.130 4.476 4.350 -0.008 0.000 0.249 35 T C 0.990 175.702 174.700 0.021 0.000 1.096 35 T CA 0.355 62.479 62.100 0.041 0.000 1.012 35 T CB -0.097 68.790 68.868 0.031 0.000 0.977 35 T HN 0.687 nan 8.240 nan 0.000 0.527 36 Q N 1.361 121.178 119.800 0.029 0.000 2.386 36 Q HA 0.113 4.448 4.340 -0.008 0.000 0.282 36 Q C 0.530 176.499 176.000 -0.052 0.000 1.050 36 Q CA -0.382 55.419 55.803 -0.004 0.000 0.918 36 Q CB 0.792 29.534 28.738 0.008 0.000 1.266 36 Q HN 0.066 nan 8.270 nan 0.000 0.423 37 R N 2.327 122.778 120.500 -0.082 0.000 2.127 37 R HA -0.140 4.195 4.340 -0.008 0.000 0.238 37 R C 1.446 177.601 176.300 -0.243 0.000 1.134 37 R CA 1.496 57.511 56.100 -0.141 0.000 0.975 37 R CB -0.858 29.368 30.300 -0.123 0.000 0.865 37 R HN 0.854 nan 8.270 nan 0.000 0.447 38 N N 0.645 119.220 118.700 -0.208 0.000 2.521 38 N HA -0.111 4.624 4.740 -0.008 0.000 0.188 38 N C 0.774 176.124 175.510 -0.267 0.000 1.146 38 N CA 0.505 53.391 53.050 -0.273 0.000 0.893 38 N CB 0.085 38.471 38.487 -0.168 0.000 0.975 38 N HN 0.370 nan 8.380 nan 0.000 0.451 39 Q N -0.477 119.203 119.800 -0.201 0.000 2.189 39 Q HA 0.227 4.562 4.340 -0.008 0.000 0.223 39 Q C -0.370 175.537 176.000 -0.154 0.000 0.828 39 Q CA -0.333 55.445 55.803 -0.041 0.000 0.967 39 Q CB 0.924 29.734 28.738 0.120 0.000 1.139 39 Q HN 0.134 nan 8.270 nan 0.000 0.497 40 R N 0.161 120.438 120.500 -0.372 0.000 2.229 40 R HA 0.223 4.558 4.340 -0.008 0.000 0.332 40 R C -1.359 174.654 176.300 -0.477 0.000 0.989 40 R CA -0.033 55.922 56.100 -0.242 0.000 0.842 40 R CB 0.214 30.432 30.300 -0.137 0.000 1.119 40 R HN 0.046 nan 8.270 nan 0.000 0.456 41 W N 1.361 122.649 121.300 -0.020 0.000 2.475 41 W HA 0.303 4.959 4.660 -0.007 0.000 0.317 41 W C 0.034 176.466 176.519 -0.145 0.000 1.046 41 W CA -0.535 56.725 57.345 -0.142 0.000 1.215 41 W CB 1.870 31.219 29.460 -0.185 0.000 1.335 41 W HN 0.237 nan 8.180 nan 0.000 0.471 42 T N 4.267 118.776 114.554 -0.076 0.000 2.749 42 T HA 0.399 4.745 4.350 -0.008 0.000 0.287 42 T C -0.846 173.680 174.700 -0.289 0.000 0.970 42 T CA -0.428 61.606 62.100 -0.109 0.000 0.980 42 T CB 0.164 68.983 68.868 -0.081 0.000 0.924 42 T HN -0.029 nan 8.240 nan 0.000 0.456 43 F N 2.578 122.289 119.950 -0.399 0.000 2.410 43 F HA 0.475 4.998 4.527 -0.007 0.000 0.349 43 F C 0.704 176.347 175.800 -0.261 0.000 1.117 43 F CA -1.060 56.701 58.000 -0.399 0.000 1.104 43 F CB 1.147 39.693 39.000 -0.756 0.000 1.122 43 F HN 0.485 nan 8.300 nan 0.000 0.483 44 D N 0.046 120.463 120.400 0.029 0.000 2.374 44 D HA 0.273 4.908 4.640 -0.008 0.000 0.239 44 D C 0.872 177.244 176.300 0.120 0.000 0.991 44 D CA -0.357 53.689 54.000 0.078 0.000 0.960 44 D CB 1.664 42.492 40.800 0.046 0.000 1.284 44 D HN 0.370 nan 8.370 nan 0.000 0.512 45 S N 0.971 116.743 115.700 0.120 0.000 2.462 45 S HA -0.253 4.212 4.470 -0.008 0.000 0.243 45 S C 1.120 175.769 174.600 0.081 0.000 1.003 45 S CA 1.411 59.675 58.200 0.106 0.000 0.970 45 S CB -0.396 62.857 63.200 0.089 0.000 0.762 45 S HN 0.646 nan 8.310 nan 0.000 0.510 46 D N 0.130 120.571 120.400 0.068 0.000 2.328 46 D HA 0.091 4.727 4.640 -0.008 0.000 0.226 46 D C 0.103 176.438 176.300 0.059 0.000 1.066 46 D CA 0.394 54.426 54.000 0.054 0.000 0.861 46 D CB -0.599 40.225 40.800 0.041 0.000 0.912 46 D HN 0.217 nan 8.370 nan 0.000 0.521 47 D N -0.750 119.702 120.400 0.087 0.000 2.911 47 D HA -0.154 4.481 4.640 -0.008 0.000 0.199 47 D C -0.162 176.220 176.300 0.135 0.000 1.041 47 D CA 1.470 55.538 54.000 0.113 0.000 1.013 47 D CB -1.788 39.059 40.800 0.078 0.000 1.093 47 D HN 0.583 nan 8.370 nan 0.000 0.431 48 T N -1.270 113.341 114.554 0.096 0.000 2.882 48 T HA 0.629 4.975 4.350 -0.008 0.000 0.287 48 T C 0.675 175.362 174.700 -0.021 0.000 1.014 48 T CA -0.611 61.551 62.100 0.104 0.000 1.049 48 T CB 1.597 70.507 68.868 0.070 0.000 1.001 48 T HN 0.195 nan 8.240 nan 0.000 0.525 49 I N 1.666 122.187 120.570 -0.081 0.000 2.468 49 I HA 0.430 4.595 4.170 -0.008 0.000 0.285 49 I C 0.069 176.155 176.117 -0.052 0.000 1.039 49 I CA -0.917 60.162 61.300 -0.368 0.000 1.074 49 I CB 1.742 39.304 38.000 -0.731 0.000 1.228 49 I HN 0.551 nan 8.210 nan 0.000 0.436 50 R N 3.530 124.018 120.500 -0.020 0.000 2.637 50 R HA 0.741 5.076 4.340 -0.008 0.000 0.291 50 R C -0.814 175.396 176.300 -0.150 0.000 0.963 50 R CA -0.804 55.305 56.100 0.014 0.000 0.901 50 R CB 2.574 32.847 30.300 -0.045 0.000 1.160 50 R HN 0.555 nan 8.270 nan 0.000 0.457 51 S N 1.943 117.438 115.700 -0.342 0.000 2.547 51 S HA 0.326 4.791 4.470 -0.008 0.000 0.281 51 S C 0.151 174.539 174.600 -0.354 0.000 1.118 51 S CA -0.556 57.261 58.200 -0.639 0.000 0.947 51 S CB 0.840 63.178 63.200 -1.438 0.000 1.053 51 S HN 0.805 nan 8.310 nan 0.000 0.482 52 M N 3.046 122.473 119.600 -0.287 0.000 2.503 52 M HA -0.233 4.242 4.480 -0.008 0.000 0.199 52 M C 0.993 177.218 176.300 -0.126 0.000 0.466 52 M CA 1.119 56.311 55.300 -0.181 0.000 0.510 52 M CB -2.114 30.385 32.600 -0.169 0.000 1.858 52 M HN 1.339 nan 8.290 nan 0.000 0.799 53 G N -0.394 108.337 108.800 -0.116 0.000 2.179 53 G HA2 -0.270 3.685 3.960 -0.008 0.000 0.260 53 G HA3 -0.270 3.685 3.960 -0.008 0.000 0.260 53 G C 0.087 174.957 174.900 -0.051 0.000 0.977 53 G CA 0.947 46.003 45.100 -0.073 0.000 0.641 53 G HN 0.505 nan 8.290 nan 0.000 0.533 54 K N -1.109 119.258 120.400 -0.054 0.000 2.306 54 K HA 0.686 5.001 4.320 -0.008 0.000 0.236 54 K C -0.458 176.167 176.600 0.042 0.000 1.013 54 K CA -0.668 55.615 56.287 -0.006 0.000 0.857 54 K CB 1.910 34.400 32.500 -0.017 0.000 1.214 54 K HN 0.097 nan 8.250 nan 0.000 0.449 55 c N 1.617 120.283 118.600 0.109 0.000 2.358 55 c HA 0.354 4.919 4.570 -0.008 0.000 0.342 55 c C 0.435 174.651 174.090 0.210 0.000 1.234 55 c CA -0.749 55.673 56.329 0.154 0.000 1.969 55 c CB 0.509 43.116 42.510 0.161 0.000 2.346 55 c HN 0.808 nan 8.230 nan 0.000 0.525 56 M N 3.480 123.193 119.600 0.189 0.000 2.327 56 M HA 0.138 4.614 4.480 -0.008 0.000 0.353 56 M C -0.440 176.044 176.300 0.306 0.000 1.539 56 M CA 1.499 56.828 55.300 0.049 0.000 1.039 56 M CB 0.076 32.372 32.600 -0.507 0.000 1.967 56 M HN 0.798 nan 8.290 nan 0.000 0.459 57 T N 4.746 119.471 114.554 0.285 0.000 2.928 57 T HA 0.581 4.926 4.350 -0.008 0.000 0.296 57 T C -0.713 174.139 174.700 0.253 0.000 1.000 57 T CA -0.695 61.577 62.100 0.287 0.000 0.989 57 T CB 1.602 70.574 68.868 0.174 0.000 1.005 57 T HN 0.753 nan 8.240 nan 0.000 0.442 58 A N 3.009 125.958 122.820 0.215 0.000 2.451 58 A HA 0.394 4.710 4.320 -0.008 0.000 0.266 58 A C 0.628 178.213 177.584 0.001 0.000 1.119 58 A CA -0.327 51.772 52.037 0.104 0.000 0.786 58 A CB -0.239 18.750 19.000 -0.018 0.000 1.061 58 A HN 0.673 nan 8.150 nan 0.000 0.503 59 N N 2.314 121.022 118.700 0.012 0.000 3.188 59 N HA 0.435 5.170 4.740 -0.008 0.000 0.279 59 N C 0.251 175.742 175.510 -0.031 0.000 1.213 59 N CA 1.179 54.212 53.050 -0.029 0.000 1.138 59 N CB -0.409 38.085 38.487 0.011 0.000 1.417 59 N HN 1.321 nan 8.380 nan 0.000 0.526 60 G N 0.735 109.502 108.800 -0.056 0.000 2.629 60 G HA2 -0.094 3.862 3.960 -0.008 0.000 0.686 60 G HA3 -0.094 3.862 3.960 -0.008 0.000 0.686 60 G C -0.902 173.967 174.900 -0.050 0.000 1.232 60 G CA -0.779 44.291 45.100 -0.051 0.000 0.803 60 G HN 0.319 nan 8.290 nan 0.000 0.638 61 L N 2.179 123.367 121.223 -0.057 0.000 2.732 61 L HA 0.419 4.754 4.340 -0.008 0.000 0.246 61 L C -0.132 176.709 176.870 -0.049 0.000 1.407 61 L CA -0.763 54.038 54.840 -0.065 0.000 0.861 61 L CB 0.230 42.234 42.059 -0.092 0.000 1.161 61 L HN 0.479 nan 8.230 nan 0.000 0.510 62 N N 0.110 118.790 118.700 -0.033 0.000 2.455 62 N HA 0.211 4.946 4.740 -0.008 0.000 0.278 62 N C -0.928 174.573 175.510 -0.015 0.000 1.291 62 N CA -0.880 52.155 53.050 -0.025 0.000 0.780 62 N CB 1.488 39.963 38.487 -0.020 0.000 1.520 62 N HN 0.067 nan 8.380 nan 0.000 0.486 63 N N 0.045 118.737 118.700 -0.014 0.000 2.434 63 N HA 0.246 4.981 4.740 -0.008 0.000 0.268 63 N C 1.007 176.517 175.510 0.001 0.000 1.256 63 N CA 1.637 54.682 53.050 -0.007 0.000 0.914 63 N CB -0.166 38.316 38.487 -0.010 0.000 1.088 63 N HN 0.772 nan 8.380 nan 0.000 0.478 64 G N 1.550 110.355 108.800 0.009 0.000 2.179 64 G HA2 -0.236 3.720 3.960 -0.008 0.000 0.220 64 G HA3 -0.236 3.720 3.960 -0.008 0.000 0.220 64 G C 0.023 174.934 174.900 0.018 0.000 0.990 64 G CA 0.096 45.205 45.100 0.015 0.000 0.646 64 G HN 0.643 nan 8.290 nan 0.000 0.517 65 S N 1.419 117.128 115.700 0.014 0.000 2.560 65 S HA 0.284 4.749 4.470 -0.008 0.000 0.284 65 S C 0.682 175.300 174.600 0.031 0.000 1.327 65 S CA -0.277 57.933 58.200 0.016 0.000 1.055 65 S CB 0.506 63.710 63.200 0.007 0.000 0.868 65 S HN 0.464 nan 8.310 nan 0.000 0.506 66 N N 1.746 120.464 118.700 0.031 0.000 2.525 66 N HA 0.240 4.975 4.740 -0.008 0.000 0.271 66 N C -0.485 175.055 175.510 0.050 0.000 1.194 66 N CA 0.101 53.174 53.050 0.038 0.000 0.964 66 N CB 0.649 39.159 38.487 0.038 0.000 1.126 66 N HN 0.450 nan 8.380 nan 0.000 0.452 67 I N 1.591 122.185 120.570 0.041 0.000 2.377 67 I HA 0.307 4.472 4.170 -0.008 0.000 0.293 67 I C 0.419 176.556 176.117 0.034 0.000 0.987 67 I CA -0.785 60.540 61.300 0.041 0.000 1.185 67 I CB 1.515 39.488 38.000 -0.046 0.000 1.341 67 I HN 0.211 nan 8.210 nan 0.000 0.455 68 V N 3.892 123.852 119.914 0.078 0.000 3.167 68 V HA 0.615 4.730 4.120 -0.008 0.000 0.310 68 V C -0.867 175.320 176.094 0.154 0.000 1.207 68 V CA -0.940 61.428 62.300 0.114 0.000 1.059 68 V CB 2.156 34.070 31.823 0.151 0.000 1.079 68 V HN 0.535 nan 8.190 nan 0.000 0.446 69 I N 1.398 122.071 120.570 0.171 0.000 2.440 69 I HA 0.762 4.927 4.170 -0.008 0.000 0.294 69 I C -0.856 175.400 176.117 0.232 0.000 0.995 69 I CA -0.403 61.007 61.300 0.183 0.000 1.306 69 I CB 1.109 39.175 38.000 0.111 0.000 1.407 69 I HN 0.730 nan 8.210 nan 0.000 0.501 70 F N 6.216 126.199 119.950 0.055 0.000 2.650 70 F HA 0.293 4.817 4.527 -0.006 0.000 0.310 70 F C -0.171 175.647 175.800 0.030 0.000 1.112 70 F CA -0.988 57.035 58.000 0.039 0.000 0.986 70 F CB 1.027 40.052 39.000 0.043 0.000 1.285 70 F HN 0.463 nan 8.300 nan 0.000 0.440 71 N N 3.200 121.880 118.700 -0.032 0.000 2.217 71 N HA -0.110 4.626 4.740 -0.008 0.000 0.268 71 N C 0.816 176.442 175.510 0.193 0.000 1.290 71 N CA 0.513 53.588 53.050 0.042 0.000 0.831 71 N CB 0.818 39.273 38.487 -0.054 0.000 1.057 71 N HN 0.798 nan 8.380 nan 0.000 0.481 72 c N 2.179 120.846 118.600 0.112 0.000 2.432 72 c HA -0.038 4.527 4.570 -0.008 0.000 0.280 72 c C 2.618 176.760 174.090 0.088 0.000 1.353 72 c CA 0.437 56.828 56.329 0.105 0.000 1.766 72 c CB -0.922 41.627 42.510 0.065 0.000 1.924 72 c HN 0.755 nan 8.230 nan 0.000 0.509 73 S N 0.625 116.370 115.700 0.075 0.000 2.425 73 S HA -0.106 4.360 4.470 -0.008 0.000 0.225 73 S C 2.003 176.647 174.600 0.073 0.000 1.024 73 S CA 1.732 59.966 58.200 0.057 0.000 0.951 73 S CB -0.349 62.873 63.200 0.038 0.000 0.796 73 S HN 0.889 nan 8.310 nan 0.000 0.498 74 T N -0.043 114.586 114.554 0.124 0.000 3.037 74 T HA 0.484 4.830 4.350 -0.008 0.000 0.252 74 T C 0.773 175.566 174.700 0.155 0.000 1.073 74 T CA 0.323 62.514 62.100 0.152 0.000 1.091 74 T CB -0.170 68.817 68.868 0.198 0.000 0.935 74 T HN 0.269 nan 8.240 nan 0.000 0.488 75 A N 1.624 124.547 122.820 0.172 0.000 2.448 75 A HA 0.679 4.994 4.320 -0.008 0.000 0.239 75 A C 0.864 178.410 177.584 -0.062 0.000 1.080 75 A CA -0.173 51.836 52.037 -0.048 0.000 0.779 75 A CB -0.505 18.495 19.000 -0.001 0.000 1.026 75 A HN 0.866 nan 8.150 nan 0.000 0.499 76 A N 0.710 123.452 122.820 -0.130 0.000 2.520 76 A HA 0.481 4.796 4.320 -0.008 0.000 0.245 76 A C 1.389 178.923 177.584 -0.084 0.000 1.072 76 A CA 0.734 52.712 52.037 -0.098 0.000 0.761 76 A CB -0.582 18.347 19.000 -0.119 0.000 1.004 76 A HN 1.470 nan 8.150 nan 0.000 0.499 77 E N 2.841 123.002 120.200 -0.066 0.000 2.085 77 E HA -0.318 4.027 4.350 -0.008 0.000 0.194 77 E C 1.417 177.953 176.600 -0.106 0.000 0.994 77 E CA 2.077 58.438 56.400 -0.064 0.000 0.801 77 E CB -1.099 28.572 29.700 -0.049 0.000 0.743 77 E HN 1.001 nan 8.360 nan 0.000 0.453 78 N N 0.718 119.345 118.700 -0.122 0.000 2.289 78 N HA 0.126 4.862 4.740 -0.008 0.000 0.184 78 N C 1.771 177.135 175.510 -0.243 0.000 1.016 78 N CA 1.848 54.797 53.050 -0.169 0.000 0.872 78 N CB -0.501 37.898 38.487 -0.148 0.000 0.973 78 N HN 0.516 nan 8.380 nan 0.000 0.433 79 A N 0.619 123.318 122.820 -0.202 0.000 2.167 79 A HA 0.188 4.503 4.320 -0.008 0.000 0.214 79 A C 1.879 179.344 177.584 -0.199 0.000 1.151 79 A CA 0.665 52.573 52.037 -0.215 0.000 0.735 79 A CB -0.639 18.271 19.000 -0.151 0.000 0.802 79 A HN 0.560 nan 8.150 nan 0.000 0.467 80 I N -4.945 115.531 120.570 -0.157 0.000 4.025 80 I HA 0.322 4.488 4.170 -0.008 0.000 0.336 80 I C -0.582 175.477 176.117 -0.097 0.000 1.390 80 I CA -0.457 60.844 61.300 0.001 0.000 1.099 80 I CB 0.344 38.386 38.000 0.069 0.000 1.049 80 I HN -0.220 nan 8.210 nan 0.000 0.394 81 K N 1.497 121.648 120.400 -0.415 0.000 2.138 81 K HA 0.497 4.812 4.320 -0.008 0.000 0.263 81 K C -1.736 174.398 176.600 -0.775 0.000 0.965 81 K CA -0.044 56.028 56.287 -0.358 0.000 0.868 81 K CB 1.308 33.671 32.500 -0.228 0.000 1.083 81 K HN 0.208 nan 8.250 nan 0.000 0.443 82 W N 0.411 121.686 121.300 -0.042 0.000 3.167 82 W HA 0.357 5.012 4.660 -0.008 0.000 0.324 82 W C -0.136 176.383 176.519 -0.000 0.000 1.230 82 W CA -0.580 56.738 57.345 -0.045 0.000 1.184 82 W CB 1.704 31.113 29.460 -0.085 0.000 1.414 82 W HN 0.422 nan 8.180 nan 0.000 0.551 83 E N 0.367 120.716 120.200 0.248 0.000 2.392 83 E HA 0.623 4.968 4.350 -0.008 0.000 0.269 83 E C -1.509 175.199 176.600 0.180 0.000 0.924 83 E CA -1.127 55.383 56.400 0.183 0.000 0.784 83 E CB 2.836 32.597 29.700 0.103 0.000 1.292 83 E HN 0.124 nan 8.360 nan 0.000 0.447 84 V N 2.837 122.841 119.914 0.151 0.000 2.266 84 V HA 0.248 4.363 4.120 -0.008 0.000 0.266 84 V C -2.344 173.798 176.094 0.080 0.000 1.036 84 V CA -1.591 60.783 62.300 0.124 0.000 0.828 84 V CB 0.287 32.186 31.823 0.127 0.000 1.081 84 V HN 0.519 nan 8.190 nan 0.000 0.449 85 P HA 0.103 nan 4.420 nan 0.000 0.267 85 P C 1.456 178.738 177.300 -0.030 0.000 1.201 85 P CA -0.011 63.099 63.100 0.015 0.000 0.775 85 P CB 0.668 32.373 31.700 0.008 0.000 0.854 86 I N -0.029 120.494 120.570 -0.080 0.000 2.567 86 I HA -0.179 3.986 4.170 -0.008 0.000 0.257 86 I C 1.057 176.916 176.117 -0.430 0.000 1.184 86 I CA 1.600 62.831 61.300 -0.115 0.000 1.451 86 I CB -0.654 37.345 38.000 -0.001 0.000 1.089 86 I HN 0.184 nan 8.210 nan 0.000 0.441 87 D N 1.330 121.364 120.400 -0.610 0.000 2.349 87 D HA 0.095 4.730 4.640 -0.008 0.000 0.224 87 D C 1.650 177.846 176.300 -0.173 0.000 1.029 87 D CA 0.703 54.267 54.000 -0.728 0.000 0.879 87 D CB -0.043 40.439 40.800 -0.530 0.000 0.906 87 D HN 0.564 nan 8.370 nan 0.000 0.528 88 G N -0.676 108.093 108.800 -0.050 0.000 2.159 88 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.227 88 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.227 88 G C 0.323 175.321 174.900 0.164 0.000 0.986 88 G CA 0.133 45.285 45.100 0.087 0.000 0.651 88 G HN 0.420 nan 8.290 nan 0.000 0.523 89 S N -0.398 115.378 115.700 0.126 0.000 2.600 89 S HA 0.659 5.124 4.470 -0.008 0.000 0.265 89 S C 0.434 175.152 174.600 0.198 0.000 1.325 89 S CA 0.179 58.492 58.200 0.188 0.000 1.002 89 S CB 1.108 64.357 63.200 0.083 0.000 0.921 89 S HN 0.417 nan 8.310 nan 0.000 0.554 90 I N 1.796 122.471 120.570 0.176 0.000 2.439 90 I HA 0.438 4.603 4.170 -0.008 0.000 0.283 90 I C -0.784 175.433 176.117 0.168 0.000 1.023 90 I CA -0.156 61.186 61.300 0.070 0.000 1.100 90 I CB 1.145 38.997 38.000 -0.247 0.000 1.238 90 I HN 0.469 nan 8.210 nan 0.000 0.445 91 I N 6.482 127.188 120.570 0.227 0.000 2.493 91 I HA 0.345 4.510 4.170 -0.008 0.000 0.298 91 I C -0.306 175.906 176.117 0.158 0.000 0.998 91 I CA -0.523 60.880 61.300 0.173 0.000 1.137 91 I CB 1.768 39.804 38.000 0.060 0.000 1.310 91 I HN 0.586 nan 8.210 nan 0.000 0.445 92 N N 8.115 126.765 118.700 -0.084 0.000 2.437 92 N HA 0.258 4.993 4.740 -0.008 0.000 0.243 92 N C -2.147 173.193 175.510 -0.283 0.000 1.041 92 N CA -1.563 51.181 53.050 -0.510 0.000 0.940 92 N CB 1.693 39.775 38.487 -0.674 0.000 1.133 92 N HN 0.364 nan 8.380 nan 0.000 0.506 93 P HA -0.117 nan 4.420 nan 0.000 0.218 93 P C 1.491 178.705 177.300 -0.144 0.000 1.148 93 P CA 0.819 63.831 63.100 -0.146 0.000 0.822 93 P CB 0.298 31.928 31.700 -0.117 0.000 0.784 94 S N -0.205 115.383 115.700 -0.186 0.000 2.359 94 S HA -0.155 4.310 4.470 -0.008 0.000 0.224 94 S C 2.077 176.603 174.600 -0.124 0.000 1.035 94 S CA 2.224 60.335 58.200 -0.148 0.000 1.018 94 S CB -0.943 62.154 63.200 -0.172 0.000 0.876 94 S HN 0.284 nan 8.310 nan 0.000 0.448 95 S N -0.616 114.999 115.700 -0.142 0.000 2.478 95 S HA 0.326 4.791 4.470 -0.008 0.000 0.222 95 S C 1.754 176.302 174.600 -0.087 0.000 1.008 95 S CA 1.006 59.142 58.200 -0.108 0.000 0.928 95 S CB -0.521 62.612 63.200 -0.112 0.000 0.781 95 S HN 1.364 nan 8.310 nan 0.000 0.518 96 G N 1.163 109.906 108.800 -0.094 0.000 2.175 96 G HA2 -0.252 3.704 3.960 -0.008 0.000 0.265 96 G HA3 -0.252 3.704 3.960 -0.008 0.000 0.265 96 G C 0.010 174.872 174.900 -0.064 0.000 0.979 96 G CA 0.695 45.752 45.100 -0.072 0.000 0.663 96 G HN 0.567 nan 8.290 nan 0.000 0.533 97 L N -0.027 121.160 121.223 -0.060 0.000 2.439 97 L HA 0.702 5.037 4.340 -0.008 0.000 0.261 97 L C 0.989 177.865 176.870 0.010 0.000 1.153 97 L CA -0.826 53.995 54.840 -0.032 0.000 0.808 97 L CB 1.417 43.463 42.059 -0.023 0.000 1.126 97 L HN 0.280 nan 8.230 nan 0.000 0.460 98 V N -0.091 119.843 119.914 0.032 0.000 2.769 98 V HA 0.472 4.588 4.120 -0.008 0.000 0.312 98 V C -0.164 176.002 176.094 0.120 0.000 1.061 98 V CA -1.003 61.347 62.300 0.083 0.000 0.931 98 V CB 1.858 33.702 31.823 0.035 0.000 1.010 98 V HN 0.840 nan 8.190 nan 0.000 0.433 99 M N 3.450 123.123 119.600 0.122 0.000 2.246 99 M HA 0.358 4.833 4.480 -0.008 0.000 0.350 99 M C -0.501 175.984 176.300 0.310 0.000 1.406 99 M CA 0.911 56.241 55.300 0.051 0.000 1.089 99 M CB 0.240 32.607 32.600 -0.389 0.000 1.782 99 M HN 1.009 nan 8.290 nan 0.000 0.457 100 T N 4.466 119.180 114.554 0.266 0.000 2.886 100 T HA 0.631 4.976 4.350 -0.008 0.000 0.292 100 T C -0.940 173.930 174.700 0.283 0.000 1.012 100 T CA -0.694 61.574 62.100 0.281 0.000 0.982 100 T CB 1.695 70.642 68.868 0.133 0.000 1.018 100 T HN 0.704 nan 8.240 nan 0.000 0.451 101 A N 4.153 127.131 122.820 0.263 0.000 2.341 101 A HA 0.611 4.926 4.320 -0.008 0.000 0.326 101 A C -1.964 175.672 177.584 0.086 0.000 1.402 101 A CA -1.576 50.572 52.037 0.184 0.000 0.957 101 A CB 0.265 19.352 19.000 0.145 0.000 1.151 101 A HN 0.484 nan 8.150 nan 0.000 0.533 102 P HA 0.007 nan 4.420 nan 0.000 0.229 102 P C 0.361 177.682 177.300 0.035 0.000 1.160 102 P CA 0.957 64.086 63.100 0.048 0.000 0.777 102 P CB 0.302 32.031 31.700 0.047 0.000 0.814 103 R N -1.860 118.666 120.500 0.042 0.000 2.867 103 R HA 0.651 4.986 4.340 -0.008 0.000 0.268 103 R C 0.639 176.958 176.300 0.032 0.000 1.014 103 R CA -0.600 55.519 56.100 0.032 0.000 0.946 103 R CB 1.231 31.553 30.300 0.037 0.000 1.208 103 R HN -0.231 nan 8.270 nan 0.000 0.477 104 A N 0.828 123.660 122.820 0.019 0.000 2.123 104 A HA 0.223 4.538 4.320 -0.008 0.000 0.214 104 A C 0.837 178.439 177.584 0.030 0.000 1.152 104 A CA 0.708 52.754 52.037 0.015 0.000 0.728 104 A CB -0.050 18.947 19.000 -0.004 0.000 0.814 104 A HN 0.666 nan 8.150 nan 0.000 0.464 105 A N 0.933 123.775 122.820 0.038 0.000 2.445 105 A HA 0.472 4.787 4.320 -0.008 0.000 0.242 105 A C 0.953 178.579 177.584 0.070 0.000 1.075 105 A CA 0.278 52.341 52.037 0.042 0.000 0.777 105 A CB -0.213 18.815 19.000 0.046 0.000 1.013 105 A HN 1.125 nan 8.150 nan 0.000 0.493 106 S N 1.557 117.291 115.700 0.056 0.000 2.563 106 S HA 0.309 4.774 4.470 -0.008 0.000 0.284 106 S C 0.693 175.423 174.600 0.217 0.000 1.331 106 S CA 0.457 58.732 58.200 0.125 0.000 1.047 106 S CB 0.187 63.381 63.200 -0.010 0.000 0.859 106 S HN 0.944 nan 8.310 nan 0.000 0.514 107 R N -1.246 119.442 120.500 0.313 0.000 3.840 107 R HA -0.124 4.211 4.340 -0.008 0.000 0.464 107 R C -0.306 176.076 176.300 0.136 0.000 0.986 107 R CA 1.106 57.339 56.100 0.222 0.000 1.305 107 R CB -3.035 27.381 30.300 0.193 0.000 1.950 107 R HN 0.773 nan 8.270 nan 0.000 0.526 108 T N 2.215 116.849 114.554 0.133 0.000 2.902 108 T HA 0.271 4.616 4.350 -0.008 0.000 0.301 108 T C 0.876 175.639 174.700 0.105 0.000 1.012 108 T CA 0.191 62.354 62.100 0.105 0.000 1.151 108 T CB 0.832 69.761 68.868 0.102 0.000 0.946 108 T HN 0.112 nan 8.240 nan 0.000 0.542 109 I N 3.572 124.190 120.570 0.080 0.000 2.428 109 I HA 0.236 4.402 4.170 -0.008 0.000 0.289 109 I C 0.287 176.447 176.117 0.071 0.000 1.019 109 I CA -0.583 60.757 61.300 0.067 0.000 1.351 109 I CB 0.795 38.825 38.000 0.049 0.000 1.412 109 I HN 0.356 nan 8.210 nan 0.000 0.513 110 L N 7.186 128.442 121.223 0.055 0.000 2.326 110 L HA 0.473 4.808 4.340 -0.008 0.000 0.278 110 L C -0.359 176.529 176.870 0.030 0.000 1.092 110 L CA -0.349 54.520 54.840 0.048 0.000 0.810 110 L CB 0.707 42.750 42.059 -0.027 0.000 1.153 110 L HN 0.418 nan 8.230 nan 0.000 0.439 111 L N 3.588 124.842 121.223 0.053 0.000 2.333 111 L HA 0.537 4.872 4.340 -0.008 0.000 0.263 111 L C -0.524 176.381 176.870 0.060 0.000 1.014 111 L CA -0.822 54.048 54.840 0.049 0.000 0.820 111 L CB 2.450 44.539 42.059 0.049 0.000 1.352 111 L HN 0.437 nan 8.230 nan 0.000 0.421 112 L N 1.960 123.220 121.223 0.062 0.000 2.290 112 L HA 0.387 4.723 4.340 -0.008 0.000 0.284 112 L C -0.229 176.665 176.870 0.040 0.000 1.078 112 L CA 0.041 54.922 54.840 0.069 0.000 0.815 112 L CB 0.928 43.028 42.059 0.068 0.000 1.162 112 L HN 0.638 nan 8.230 nan 0.000 0.435 113 E N 1.690 121.911 120.200 0.035 0.000 2.433 113 E HA 0.251 4.596 4.350 -0.008 0.000 0.273 113 E C -1.448 175.145 176.600 -0.012 0.000 0.950 113 E CA -1.092 55.315 56.400 0.012 0.000 0.796 113 E CB 1.813 31.523 29.700 0.017 0.000 1.330 113 E HN 0.436 nan 8.360 nan 0.000 0.455 114 D N 1.716 122.100 120.400 -0.026 0.000 2.533 114 D HA -0.059 4.576 4.640 -0.008 0.000 0.236 114 D C -0.116 176.136 176.300 -0.080 0.000 1.137 114 D CA 0.484 54.454 54.000 -0.050 0.000 0.867 114 D CB 0.273 41.047 40.800 -0.044 0.000 1.170 114 D HN 0.242 nan 8.370 nan 0.000 0.474 115 N N 1.949 120.570 118.700 -0.132 0.000 2.438 115 N HA 0.023 4.758 4.740 -0.008 0.000 0.267 115 N C 0.528 175.880 175.510 -0.263 0.000 1.222 115 N CA -0.062 52.839 53.050 -0.248 0.000 0.930 115 N CB 0.139 38.399 38.487 -0.379 0.000 1.083 115 N HN 0.451 nan 8.380 nan 0.000 0.476 116 I N 0.578 121.022 120.570 -0.210 0.000 4.009 116 I HA 0.296 4.462 4.170 -0.008 0.000 0.331 116 I C -0.599 175.502 176.117 -0.028 0.000 1.462 116 I CA -0.550 60.685 61.300 -0.108 0.000 1.117 116 I CB -0.341 37.621 38.000 -0.062 0.000 1.091 116 I HN 0.326 nan 8.210 nan 0.000 0.410 117 Y N 0.930 121.181 120.300 -0.081 0.000 3.589 117 Y HA -0.250 4.296 4.550 -0.008 0.000 0.218 117 Y C 1.016 176.853 175.900 -0.105 0.000 1.234 117 Y CA 0.249 58.292 58.100 -0.096 0.000 1.576 117 Y CB -1.895 36.487 38.460 -0.129 0.000 1.487 117 Y HN 0.560 nan 8.280 nan 0.000 0.616 118 A N 0.392 123.208 122.820 -0.007 0.000 2.322 118 A HA 0.725 5.040 4.320 -0.008 0.000 0.269 118 A C 1.353 178.905 177.584 -0.054 0.000 1.094 118 A CA 0.034 52.056 52.037 -0.025 0.000 0.807 118 A CB 0.685 19.669 19.000 -0.027 0.000 1.047 118 A HN 0.849 nan 8.150 nan 0.000 0.487 119 A N 1.011 123.789 122.820 -0.068 0.000 2.070 119 A HA -0.053 4.263 4.320 -0.008 0.000 0.220 119 A C 2.194 179.680 177.584 -0.162 0.000 1.159 119 A CA 2.090 54.068 52.037 -0.100 0.000 0.656 119 A CB -0.959 17.998 19.000 -0.073 0.000 0.800 119 A HN 1.682 nan 8.150 nan 0.000 0.453 120 S N -0.875 114.750 115.700 -0.124 0.000 2.547 120 S HA -0.123 4.342 4.470 -0.008 0.000 0.235 120 S C 1.291 175.793 174.600 -0.163 0.000 0.980 120 S CA 1.193 59.307 58.200 -0.143 0.000 0.941 120 S CB -0.272 62.898 63.200 -0.050 0.000 0.763 120 S HN 0.722 nan 8.310 nan 0.000 0.532 121 Q N 0.497 120.213 119.800 -0.140 0.000 2.194 121 Q HA 0.318 4.654 4.340 -0.008 0.000 0.214 121 Q C 0.562 176.483 176.000 -0.132 0.000 0.838 121 Q CA -0.127 55.672 55.803 -0.007 0.000 0.972 121 Q CB 1.047 29.804 28.738 0.032 0.000 1.131 121 Q HN 0.598 nan 8.270 nan 0.000 0.498 122 G N 0.347 108.895 108.800 -0.420 0.000 2.356 122 G HA2 0.425 4.381 3.960 -0.008 0.000 0.298 122 G HA3 0.425 4.381 3.960 -0.008 0.000 0.298 122 G C -1.439 172.988 174.900 -0.789 0.000 1.145 122 G CA -0.243 44.641 45.100 -0.361 0.000 0.850 122 G HN 0.083 nan 8.290 nan 0.000 0.487 123 W N -0.264 121.058 121.300 0.037 0.000 3.083 123 W HA 0.601 5.256 4.660 -0.008 0.000 0.333 123 W C -0.395 176.151 176.519 0.045 0.000 1.217 123 W CA -0.706 56.657 57.345 0.030 0.000 1.170 123 W CB 2.229 31.683 29.460 -0.009 0.000 1.437 123 W HN 0.493 nan 8.180 nan 0.000 0.557 124 T N 1.550 116.265 114.554 0.268 0.000 2.937 124 T HA 0.403 4.748 4.350 -0.008 0.000 0.297 124 T C -1.160 173.636 174.700 0.161 0.000 0.991 124 T CA -0.645 61.560 62.100 0.174 0.000 0.990 124 T CB 1.328 70.270 68.868 0.123 0.000 0.991 124 T HN 0.153 nan 8.240 nan 0.000 0.440 125 V N 3.809 123.786 119.914 0.104 0.000 2.368 125 V HA 0.675 4.790 4.120 -0.008 0.000 0.266 125 V C 0.498 176.633 176.094 0.069 0.000 1.045 125 V CA -0.042 62.295 62.300 0.062 0.000 0.899 125 V CB 0.738 32.483 31.823 -0.130 0.000 1.006 125 V HN 1.018 nan 8.190 nan 0.000 0.470 126 T N 3.310 117.931 114.554 0.111 0.000 2.830 126 T HA 0.300 4.646 4.350 -0.008 0.000 0.322 126 T C 0.336 175.102 174.700 0.110 0.000 1.501 126 T CA -0.546 61.609 62.100 0.092 0.000 1.036 126 T CB 1.751 70.659 68.868 0.066 0.000 1.379 126 T HN 0.452 nan 8.240 nan 0.000 0.493 127 N N 1.905 120.658 118.700 0.088 0.000 2.373 127 N HA 0.109 4.844 4.740 -0.008 0.000 0.181 127 N C 0.182 175.727 175.510 0.058 0.000 1.082 127 N CA 0.162 53.262 53.050 0.083 0.000 0.885 127 N CB -0.033 38.497 38.487 0.072 0.000 0.977 127 N HN 0.506 nan 8.380 nan 0.000 0.462 128 N N 1.024 119.749 118.700 0.041 0.000 2.415 128 N HA 0.016 4.751 4.740 -0.008 0.000 0.246 128 N C 0.732 176.252 175.510 0.017 0.000 1.078 128 N CA -0.120 52.943 53.050 0.021 0.000 0.942 128 N CB 0.841 39.331 38.487 0.004 0.000 1.140 128 N HN -0.080 nan 8.380 nan 0.000 0.501 129 V N 0.561 120.486 119.914 0.017 0.000 3.620 129 V HA 0.294 4.409 4.120 -0.008 0.000 0.286 129 V C 0.403 176.476 176.094 -0.036 0.000 1.288 129 V CA 0.241 62.548 62.300 0.012 0.000 1.178 129 V CB -0.930 30.915 31.823 0.036 0.000 0.986 129 V HN 0.354 nan 8.190 nan 0.000 0.431 130 K N 1.508 121.875 120.400 -0.055 0.000 2.156 130 K HA 0.543 4.858 4.320 -0.008 0.000 0.254 130 K C -2.792 173.718 176.600 -0.149 0.000 0.950 130 K CA -2.149 54.075 56.287 -0.105 0.000 0.849 130 K CB 1.468 33.926 32.500 -0.071 0.000 1.100 130 K HN 0.066 nan 8.250 nan 0.000 0.434 131 P HA 0.039 nan 4.420 nan 0.000 0.267 131 P C -0.487 176.744 177.300 -0.115 0.000 1.200 131 P CA 0.106 63.041 63.100 -0.275 0.000 0.772 131 P CB 0.342 31.744 31.700 -0.496 0.000 0.855 132 I N 1.935 122.466 120.570 -0.065 0.000 2.395 132 I HA 0.125 4.290 4.170 -0.008 0.000 0.289 132 I C 0.012 176.129 176.117 0.001 0.000 1.023 132 I CA -0.410 60.870 61.300 -0.034 0.000 1.350 132 I CB 0.831 38.805 38.000 -0.042 0.000 1.409 132 I HN -0.009 nan 8.210 nan 0.000 0.507 133 V N 6.221 126.140 119.914 0.007 0.000 2.370 133 V HA 0.822 4.937 4.120 -0.008 0.000 0.283 133 V C 0.178 176.296 176.094 0.040 0.000 1.023 133 V CA -0.349 61.973 62.300 0.036 0.000 0.857 133 V CB 0.934 32.768 31.823 0.018 0.000 0.985 133 V HN 0.873 nan 8.190 nan 0.000 0.443 134 A N 3.504 126.375 122.820 0.086 0.000 2.594 134 A HA 0.810 5.125 4.320 -0.008 0.000 0.295 134 A C -0.292 177.401 177.584 0.182 0.000 1.071 134 A CA -0.566 51.526 52.037 0.092 0.000 0.685 134 A CB 1.747 20.775 19.000 0.047 0.000 1.285 134 A HN 0.615 nan 8.150 nan 0.000 0.405 135 S N -0.049 115.745 115.700 0.157 0.000 2.603 135 S HA 0.542 5.007 4.470 -0.008 0.000 0.268 135 S C -0.178 174.573 174.600 0.252 0.000 1.317 135 S CA -0.018 58.321 58.200 0.231 0.000 1.012 135 S CB 0.316 63.602 63.200 0.144 0.000 0.926 135 S HN 0.458 nan 8.310 nan 0.000 0.539 136 I N 2.341 123.096 120.570 0.308 0.000 2.420 136 I HA 0.280 4.445 4.170 -0.008 0.000 0.282 136 I C -0.961 175.338 176.117 0.303 0.000 1.019 136 I CA -0.550 60.883 61.300 0.223 0.000 1.130 136 I CB 1.319 39.311 38.000 -0.013 0.000 1.262 136 I HN 0.229 nan 8.210 nan 0.000 0.454 137 V N 5.755 125.834 119.914 0.274 0.000 2.439 137 V HA 0.740 4.855 4.120 -0.008 0.000 0.282 137 V C 0.659 176.883 176.094 0.218 0.000 1.039 137 V CA -0.123 62.307 62.300 0.216 0.000 0.913 137 V CB 1.142 33.038 31.823 0.121 0.000 0.983 137 V HN 0.907 nan 8.190 nan 0.000 0.460 138 G N 2.138 110.988 108.800 0.083 0.000 3.291 138 G HA2 0.356 4.312 3.960 -0.008 0.000 0.173 138 G HA3 0.356 4.312 3.960 -0.008 0.000 0.173 138 G C -0.930 173.828 174.900 -0.236 0.000 1.099 138 G CA -0.667 44.246 45.100 -0.312 0.000 0.794 138 G HN 0.428 nan 8.290 nan 0.000 0.651 139 Y N 1.839 121.850 120.300 -0.481 0.000 2.895 139 Y HA 0.083 4.628 4.550 -0.008 0.000 0.334 139 Y C 1.483 177.294 175.900 -0.150 0.000 1.261 139 Y CA 1.060 58.984 58.100 -0.295 0.000 1.560 139 Y CB 0.165 38.459 38.460 -0.277 0.000 1.253 139 Y HN 0.660 nan 8.280 nan 0.000 0.582 140 K N 3.287 123.314 120.400 -0.622 0.000 3.130 140 K HA -0.286 4.029 4.320 -0.008 0.000 0.282 140 K C -0.064 176.405 176.600 -0.220 0.000 1.145 140 K CA 0.916 56.916 56.287 -0.479 0.000 0.831 140 K CB -0.824 31.334 32.500 -0.571 0.000 1.226 140 K HN 0.824 nan 8.250 nan 0.000 0.478 141 E N -2.236 117.875 120.200 -0.149 0.000 2.722 141 E HA -0.240 4.105 4.350 -0.008 0.000 0.265 141 E C 0.078 176.662 176.600 -0.026 0.000 1.081 141 E CA 1.774 58.133 56.400 -0.068 0.000 0.781 141 E CB -1.692 27.974 29.700 -0.057 0.000 1.372 141 E HN 0.570 nan 8.360 nan 0.000 0.423 142 M N -0.797 118.790 119.600 -0.021 0.000 2.267 142 M HA 0.277 4.752 4.480 -0.008 0.000 0.303 142 M C 0.576 176.943 176.300 0.112 0.000 1.164 142 M CA -0.231 55.095 55.300 0.044 0.000 1.060 142 M CB 1.111 33.741 32.600 0.051 0.000 1.455 142 M HN 0.035 nan 8.290 nan 0.000 0.483 143 c N 1.747 120.437 118.600 0.150 0.000 2.382 143 c HA 0.532 5.097 4.570 -0.008 0.000 0.327 143 c C -0.180 174.072 174.090 0.270 0.000 1.250 143 c CA -0.926 55.528 56.329 0.210 0.000 1.707 143 c CB 1.009 43.618 42.510 0.165 0.000 2.272 143 c HN 0.662 nan 8.230 nan 0.000 0.506 144 L N 3.766 125.198 121.223 0.349 0.000 2.453 144 L HA 0.299 4.634 4.340 -0.008 0.000 0.272 144 L C 0.068 177.205 176.870 0.446 0.000 1.182 144 L CA 1.166 56.207 54.840 0.335 0.000 0.858 144 L CB 0.286 42.412 42.059 0.111 0.000 1.120 144 L HN 0.780 nan 8.230 nan 0.000 0.474 145 Q N 2.498 122.465 119.800 0.278 0.000 2.331 145 Q HA 0.523 4.858 4.340 -0.008 0.000 0.272 145 Q C -1.005 174.952 176.000 -0.072 0.000 1.062 145 Q CA -0.716 55.129 55.803 0.070 0.000 0.806 145 Q CB 1.784 30.478 28.738 -0.073 0.000 1.312 145 Q HN 0.832 nan 8.270 nan 0.000 0.431 146 S N 2.401 117.985 115.700 -0.194 0.000 2.652 146 S HA 0.464 4.929 4.470 -0.008 0.000 0.270 146 S C -0.016 174.358 174.600 -0.376 0.000 1.243 146 S CA -0.508 57.550 58.200 -0.236 0.000 0.999 146 S CB 0.830 63.887 63.200 -0.239 0.000 0.973 146 S HN 0.770 nan 8.310 nan 0.000 0.544 147 N N 0.254 118.734 118.700 -0.367 0.000 2.471 147 N HA 0.308 5.043 4.740 -0.008 0.000 0.270 147 N C 0.171 175.589 175.510 -0.154 0.000 1.490 147 N CA 0.256 53.107 53.050 -0.331 0.000 0.850 147 N CB 1.002 39.098 38.487 -0.651 0.000 1.411 147 N HN 1.140 nan 8.380 nan 0.000 0.488 148 G N 1.318 110.045 108.800 -0.121 0.000 2.629 148 G HA2 -0.178 3.777 3.960 -0.008 0.000 0.686 148 G HA3 -0.178 3.777 3.960 -0.008 0.000 0.686 148 G C -0.804 174.071 174.900 -0.041 0.000 1.232 148 G CA -0.885 44.176 45.100 -0.064 0.000 0.803 148 G HN 0.252 nan 8.290 nan 0.000 0.638 149 E N 0.362 120.548 120.200 -0.025 0.000 2.413 149 E HA 0.287 4.633 4.350 -0.008 0.000 0.263 149 E C 1.295 177.896 176.600 0.003 0.000 1.015 149 E CA 0.727 57.121 56.400 -0.010 0.000 0.916 149 E CB -0.025 29.669 29.700 -0.009 0.000 0.947 149 E HN 0.745 nan 8.360 nan 0.000 0.440 150 N N 0.834 119.539 118.700 0.010 0.000 2.955 150 N HA -0.246 4.489 4.740 -0.008 0.000 0.230 150 N C -0.613 174.919 175.510 0.037 0.000 0.891 150 N CA 1.016 54.079 53.050 0.021 0.000 1.002 150 N CB -0.837 37.662 38.487 0.020 0.000 1.063 150 N HN 0.456 nan 8.380 nan 0.000 0.601 151 N N 0.364 119.084 118.700 0.033 0.000 2.482 151 N HA 0.524 5.259 4.740 -0.008 0.000 0.279 151 N C 0.380 175.927 175.510 0.062 0.000 1.182 151 N CA 0.423 53.514 53.050 0.069 0.000 0.969 151 N CB 0.926 39.445 38.487 0.053 0.000 1.201 151 N HN 0.231 nan 8.380 nan 0.000 0.523 152 G N -0.307 108.598 108.800 0.176 0.000 2.594 152 G HA2 0.355 4.310 3.960 -0.008 0.000 0.243 152 G HA3 0.355 4.310 3.960 -0.008 0.000 0.243 152 G C 0.157 175.031 174.900 -0.044 0.000 1.229 152 G CA -0.342 44.871 45.100 0.188 0.000 0.843 152 G HN 0.434 nan 8.290 nan 0.000 0.578 153 V N -0.656 119.250 119.914 -0.013 0.000 2.904 153 V HA 0.923 5.038 4.120 -0.008 0.000 0.305 153 V C -0.348 175.805 176.094 0.098 0.000 1.067 153 V CA -0.883 61.344 62.300 -0.122 0.000 1.044 153 V CB 0.718 32.506 31.823 -0.058 0.000 1.050 153 V HN 1.108 nan 8.190 nan 0.000 0.475 154 W N 2.062 123.425 121.300 0.106 0.000 2.937 154 W HA 0.784 5.440 4.660 -0.008 0.000 0.360 154 W C -1.450 175.152 176.519 0.139 0.000 1.215 154 W CA -1.381 56.027 57.345 0.105 0.000 1.183 154 W CB 0.992 30.497 29.460 0.076 0.000 1.458 154 W HN 0.519 nan 8.180 nan 0.000 0.574 155 M N 2.788 122.677 119.600 0.481 0.000 2.180 155 M HA 0.421 4.897 4.480 -0.008 0.000 0.358 155 M C -0.352 176.143 176.300 0.325 0.000 1.233 155 M CA -0.409 55.094 55.300 0.338 0.000 1.114 155 M CB 0.573 33.332 32.600 0.265 0.000 1.594 155 M HN 0.479 nan 8.290 nan 0.000 0.467 156 E N 1.064 121.404 120.200 0.234 0.000 2.367 156 E HA 0.312 4.657 4.350 -0.008 0.000 0.273 156 E C -1.300 175.369 176.600 0.115 0.000 0.903 156 E CA -0.768 55.739 56.400 0.177 0.000 0.764 156 E CB 1.698 31.503 29.700 0.175 0.000 1.252 156 E HN 0.471 nan 8.360 nan 0.000 0.446 157 D N 0.853 121.300 120.400 0.078 0.000 2.583 157 D HA -0.039 4.596 4.640 -0.008 0.000 0.232 157 D C -0.047 176.284 176.300 0.052 0.000 1.128 157 D CA 0.462 54.492 54.000 0.050 0.000 0.859 157 D CB 0.284 41.103 40.800 0.032 0.000 1.169 157 D HN 0.275 nan 8.370 nan 0.000 0.481 158 c N 3.519 122.147 118.600 0.047 0.000 2.653 158 c HA 0.149 4.714 4.570 -0.008 0.000 0.421 158 c C 0.647 174.754 174.090 0.029 0.000 1.334 158 c CA -0.248 56.109 56.329 0.047 0.000 1.885 158 c CB -0.383 42.155 42.510 0.047 0.000 2.645 158 c HN 0.385 nan 8.230 nan 0.000 0.601 159 E N 0.944 121.157 120.200 0.023 0.000 2.274 159 E HA 0.310 4.655 4.350 -0.008 0.000 0.269 159 E C 0.270 176.871 176.600 0.001 0.000 0.891 159 E CA -0.345 56.061 56.400 0.010 0.000 0.784 159 E CB 1.608 31.312 29.700 0.007 0.000 1.225 159 E HN 0.655 nan 8.360 nan 0.000 0.412 160 A N 2.124 124.944 122.820 0.000 0.000 2.024 160 A HA -0.180 4.136 4.320 -0.008 0.000 0.220 160 A C 1.744 179.318 177.584 -0.016 0.000 1.164 160 A CA 2.391 54.425 52.037 -0.006 0.000 0.643 160 A CB -0.516 18.482 19.000 -0.004 0.000 0.806 160 A HN 0.572 nan 8.150 nan 0.000 0.451 161 T N -3.184 111.360 114.554 -0.017 0.000 3.107 161 T HA 0.212 4.557 4.350 -0.008 0.000 0.249 161 T C 0.785 175.463 174.700 -0.036 0.000 1.096 161 T CA 0.609 62.695 62.100 -0.024 0.000 1.012 161 T CB -0.266 68.592 68.868 -0.017 0.000 0.977 161 T HN 0.264 nan 8.240 nan 0.000 0.527 162 S N 1.410 117.086 115.700 -0.040 0.000 2.405 162 S HA 0.363 4.828 4.470 -0.008 0.000 0.291 162 S C 1.152 175.692 174.600 -0.100 0.000 1.137 162 S CA -0.784 57.380 58.200 -0.059 0.000 1.061 162 S CB -0.319 62.853 63.200 -0.047 0.000 1.001 162 S HN 0.456 nan 8.310 nan 0.000 0.507 163 L N 4.387 125.542 121.223 -0.113 0.000 2.141 163 L HA -0.087 4.248 4.340 -0.008 0.000 0.209 163 L C 2.392 179.112 176.870 -0.250 0.000 1.094 163 L CA 1.088 55.836 54.840 -0.154 0.000 0.763 163 L CB -0.361 41.623 42.059 -0.125 0.000 0.908 163 L HN 0.692 nan 8.230 nan 0.000 0.437 164 Q N -0.211 119.439 119.800 -0.250 0.000 2.482 164 Q HA -0.122 4.214 4.340 -0.008 0.000 0.209 164 Q C 1.422 177.124 176.000 -0.496 0.000 0.961 164 Q CA 0.491 56.071 55.803 -0.372 0.000 0.945 164 Q CB 0.152 28.725 28.738 -0.275 0.000 1.012 164 Q HN 0.587 nan 8.270 nan 0.000 0.515 165 Q N -0.021 119.568 119.800 -0.352 0.000 2.320 165 Q HA 0.060 4.395 4.340 -0.008 0.000 0.201 165 Q C -0.308 175.439 176.000 -0.422 0.000 0.910 165 Q CA 0.105 55.740 55.803 -0.280 0.000 0.946 165 Q CB 0.616 29.323 28.738 -0.053 0.000 1.062 165 Q HN 0.328 nan 8.270 nan 0.000 0.503 166 Q N 0.067 119.523 119.800 -0.574 0.000 2.314 166 Q HA 0.256 4.591 4.340 -0.008 0.000 0.259 166 Q C -1.379 174.287 176.000 -0.558 0.000 0.951 166 Q CA -0.225 55.346 55.803 -0.387 0.000 0.909 166 Q CB 0.959 29.573 28.738 -0.208 0.000 1.236 166 Q HN 0.140 nan 8.270 nan 0.000 0.444 167 W N 1.022 122.318 121.300 -0.007 0.000 2.587 167 W HA 0.599 5.254 4.660 -0.008 0.000 0.324 167 W C -0.408 176.131 176.519 0.032 0.000 1.040 167 W CA -0.860 56.487 57.345 0.004 0.000 1.222 167 W CB 1.499 30.956 29.460 -0.005 0.000 1.381 167 W HN 0.569 nan 8.180 nan 0.000 0.483 168 A N 4.404 127.416 122.820 0.320 0.000 2.252 168 A HA 0.630 4.945 4.320 -0.008 0.000 0.309 168 A C -0.753 177.039 177.584 0.347 0.000 1.285 168 A CA -0.607 51.602 52.037 0.287 0.000 0.900 168 A CB 0.066 19.286 19.000 0.367 0.000 1.157 168 A HN 0.738 nan 8.150 nan 0.000 0.536 169 L N 3.875 125.224 121.223 0.210 0.000 2.302 169 L HA 0.258 4.594 4.340 -0.008 0.000 0.285 169 L C -0.696 176.273 176.870 0.166 0.000 1.090 169 L CA -0.419 54.531 54.840 0.184 0.000 0.866 169 L CB -0.373 41.716 42.059 0.050 0.000 1.244 169 L HN 0.640 nan 8.230 nan 0.000 0.435 170 Y N 0.910 121.258 120.300 0.079 0.000 2.300 170 Y HA 0.176 4.721 4.550 -0.008 0.000 0.328 170 Y C 1.554 177.483 175.900 0.048 0.000 1.270 170 Y CA 0.409 58.541 58.100 0.054 0.000 1.352 170 Y CB 1.411 39.896 38.460 0.042 0.000 1.286 170 Y HN 0.552 nan 8.280 nan 0.000 0.536 171 G N 0.399 109.258 108.800 0.099 0.000 2.471 171 G HA2 -0.229 3.726 3.960 -0.008 0.000 0.219 171 G HA3 -0.229 3.726 3.960 -0.008 0.000 0.219 171 G C 0.818 175.746 174.900 0.047 0.000 1.125 171 G CA 0.890 46.037 45.100 0.078 0.000 0.775 171 G HN 0.754 nan 8.290 nan 0.000 0.548 172 D N -0.362 120.050 120.400 0.019 0.000 2.352 172 D HA -0.007 4.628 4.640 -0.008 0.000 0.232 172 D C 1.082 177.365 176.300 -0.028 0.000 1.055 172 D CA -0.281 53.643 54.000 -0.128 0.000 0.891 172 D CB -0.050 40.641 40.800 -0.181 0.000 0.897 172 D HN 0.100 nan 8.370 nan 0.000 0.529 173 R N -0.850 119.706 120.500 0.094 0.000 3.872 173 R HA -0.123 4.213 4.340 -0.008 0.000 0.341 173 R C -0.034 176.390 176.300 0.207 0.000 1.172 173 R CA 1.100 57.300 56.100 0.167 0.000 0.901 173 R CB -3.519 26.861 30.300 0.134 0.000 1.422 173 R HN 0.592 nan 8.270 nan 0.000 0.523 174 T N -1.736 112.932 114.554 0.189 0.000 2.922 174 T HA 0.756 5.101 4.350 -0.008 0.000 0.285 174 T C 0.783 175.628 174.700 0.243 0.000 1.005 174 T CA -0.800 61.424 62.100 0.208 0.000 1.061 174 T CB 1.917 70.831 68.868 0.077 0.000 1.007 174 T HN 0.200 nan 8.240 nan 0.000 0.502 175 I N 2.395 123.086 120.570 0.202 0.000 2.382 175 I HA 0.408 4.573 4.170 -0.008 0.000 0.285 175 I C 0.519 176.729 176.117 0.156 0.000 1.007 175 I CA -0.823 60.544 61.300 0.113 0.000 1.142 175 I CB 1.067 38.948 38.000 -0.198 0.000 1.289 175 I HN 0.490 nan 8.210 nan 0.000 0.453 176 R N 4.466 125.122 120.500 0.260 0.000 2.732 176 R HA 0.590 4.926 4.340 -0.008 0.000 0.278 176 R C -0.814 175.671 176.300 0.309 0.000 0.976 176 R CA -1.115 55.106 56.100 0.202 0.000 0.963 176 R CB 2.467 32.751 30.300 -0.028 0.000 1.150 176 R HN 0.244 nan 8.270 nan 0.000 0.478 177 V N 3.027 123.031 119.914 0.150 0.000 2.458 177 V HA -0.104 4.012 4.120 -0.008 0.000 0.287 177 V C 1.567 177.621 176.094 -0.067 0.000 1.009 177 V CA 0.382 62.638 62.300 -0.075 0.000 1.091 177 V CB 0.330 32.091 31.823 -0.104 0.000 0.960 177 V HN 0.767 nan 8.190 nan 0.000 0.476 178 N N 3.976 122.600 118.700 -0.126 0.000 2.166 178 N HA -0.148 4.587 4.740 -0.008 0.000 0.186 178 N C 1.789 177.276 175.510 -0.039 0.000 1.019 178 N CA 1.942 54.971 53.050 -0.035 0.000 0.856 178 N CB 0.080 38.531 38.487 -0.059 0.000 0.993 178 N HN 0.618 nan 8.380 nan 0.000 0.426 179 S N -1.653 113.990 115.700 -0.094 0.000 2.561 179 S HA 0.065 4.530 4.470 -0.008 0.000 0.225 179 S C -0.188 174.379 174.600 -0.056 0.000 0.977 179 S CA 0.717 58.872 58.200 -0.076 0.000 0.926 179 S CB 0.194 63.331 63.200 -0.104 0.000 0.769 179 S HN 0.360 nan 8.310 nan 0.000 0.533 180 T N 1.134 115.656 114.554 -0.053 0.000 3.318 180 T HA 0.260 4.605 4.350 -0.008 0.000 0.304 180 T C 0.315 174.992 174.700 -0.038 0.000 1.051 180 T CA -0.511 61.562 62.100 -0.044 0.000 1.546 180 T CB 0.713 69.548 68.868 -0.055 0.000 0.875 180 T HN 0.059 nan 8.240 nan 0.000 0.578 181 R N 0.696 121.182 120.500 -0.024 0.000 2.323 181 R HA 0.131 4.466 4.340 -0.008 0.000 0.198 181 R C 2.182 178.405 176.300 -0.128 0.000 0.988 181 R CA 0.305 56.375 56.100 -0.050 0.000 1.041 181 R CB 0.066 30.398 30.300 0.053 0.000 0.926 181 R HN 0.552 nan 8.270 nan 0.000 0.476 182 G N 0.228 108.980 108.800 -0.080 0.000 2.848 182 G HA2 0.029 3.985 3.960 -0.008 0.000 0.208 182 G HA3 0.029 3.985 3.960 -0.008 0.000 0.208 182 G C 0.365 175.223 174.900 -0.070 0.000 1.152 182 G CA 0.058 45.109 45.100 -0.080 0.000 0.789 182 G HN 0.070 nan 8.290 nan 0.000 0.531 183 L N 0.175 121.362 121.223 -0.059 0.000 2.329 183 L HA 0.525 4.860 4.340 -0.008 0.000 0.279 183 L C -0.682 176.186 176.870 -0.003 0.000 1.014 183 L CA -0.929 53.895 54.840 -0.026 0.000 0.814 183 L CB 2.268 44.319 42.059 -0.014 0.000 1.257 183 L HN -0.130 nan 8.230 nan 0.000 0.424 184 c N 1.827 120.440 118.600 0.021 0.000 2.563 184 c HA 0.468 5.033 4.570 -0.008 0.000 0.314 184 c C 0.283 174.424 174.090 0.086 0.000 1.199 184 c CA -0.761 55.601 56.329 0.055 0.000 1.564 184 c CB 2.120 44.655 42.510 0.041 0.000 2.173 184 c HN 0.482 nan 8.230 nan 0.000 0.485 185 V N 3.725 123.684 119.914 0.075 0.000 2.529 185 V HA 0.301 4.416 4.120 -0.008 0.000 0.292 185 V C 0.433 176.667 176.094 0.234 0.000 1.028 185 V CA 0.953 63.254 62.300 0.001 0.000 1.074 185 V CB 0.668 32.263 31.823 -0.381 0.000 0.958 185 V HN 1.033 nan 8.190 nan 0.000 0.481 186 T N 3.309 117.978 114.554 0.192 0.000 2.928 186 T HA 0.259 4.604 4.350 -0.008 0.000 0.296 186 T C -0.144 174.667 174.700 0.185 0.000 1.000 186 T CA -0.385 61.839 62.100 0.206 0.000 0.989 186 T CB 1.597 70.515 68.868 0.084 0.000 1.005 186 T HN 0.741 nan 8.240 nan 0.000 0.442 187 T N 2.331 116.995 114.554 0.184 0.000 2.869 187 T HA 0.207 4.552 4.350 -0.008 0.000 0.295 187 T C 0.567 175.217 174.700 -0.084 0.000 0.987 187 T CA -0.406 61.738 62.100 0.073 0.000 1.109 187 T CB 0.071 68.980 68.868 0.069 0.000 0.932 187 T HN 0.464 nan 8.240 nan 0.000 0.518 188 N N 3.127 121.790 118.700 -0.062 0.000 3.331 188 N HA 0.437 5.173 4.740 -0.008 0.000 0.303 188 N C 0.109 175.531 175.510 -0.146 0.000 1.326 188 N CA 0.662 53.658 53.050 -0.090 0.000 1.207 188 N CB -0.613 37.858 38.487 -0.028 0.000 1.477 188 N HN 1.062 nan 8.380 nan 0.000 0.541 189 G N 0.410 109.021 108.800 -0.314 0.000 2.381 189 G HA2 -0.127 3.828 3.960 -0.008 0.000 0.672 189 G HA3 -0.127 3.828 3.960 -0.008 0.000 0.672 189 G C -0.655 173.950 174.900 -0.491 0.000 1.324 189 G CA -0.831 44.035 45.100 -0.389 0.000 0.975 189 G HN 0.244 nan 8.290 nan 0.000 0.593 190 Y N 0.578 120.869 120.300 -0.015 0.000 2.584 190 Y HA 0.327 4.872 4.550 -0.008 0.000 0.254 190 Y C 1.223 177.107 175.900 -0.026 0.000 1.177 190 Y CA -0.625 57.455 58.100 -0.034 0.000 1.216 190 Y CB 0.537 38.967 38.460 -0.049 0.000 1.172 190 Y HN 0.366 nan 8.280 nan 0.000 0.529 191 N N 0.073 118.816 118.700 0.071 0.000 2.489 191 N HA 0.169 4.904 4.740 -0.008 0.000 0.284 191 N C -0.206 175.329 175.510 0.042 0.000 1.158 191 N CA -0.371 52.708 53.050 0.047 0.000 0.965 191 N CB 1.298 39.807 38.487 0.036 0.000 1.195 191 N HN -0.095 nan 8.380 nan 0.000 0.506 192 S N 0.919 116.629 115.700 0.017 0.000 2.573 192 S HA -0.045 4.420 4.470 -0.008 0.000 0.297 192 S C 0.761 175.431 174.600 0.118 0.000 1.280 192 S CA 0.409 58.630 58.200 0.035 0.000 1.061 192 S CB 0.076 63.234 63.200 -0.071 0.000 0.812 192 S HN 0.563 nan 8.310 nan 0.000 0.500 193 K N -0.302 120.223 120.400 0.209 0.000 3.553 193 K HA -0.159 4.157 4.320 -0.008 0.000 0.303 193 K C -0.761 175.900 176.600 0.102 0.000 1.327 193 K CA 0.889 57.281 56.287 0.175 0.000 0.983 193 K CB -1.100 31.493 32.500 0.154 0.000 1.275 193 K HN 0.592 nan 8.250 nan 0.000 0.453 194 D N 1.055 121.504 120.400 0.081 0.000 2.423 194 D HA 0.108 4.743 4.640 -0.008 0.000 0.238 194 D C 0.199 176.536 176.300 0.062 0.000 1.142 194 D CA -0.036 53.993 54.000 0.047 0.000 0.884 194 D CB 0.572 41.376 40.800 0.007 0.000 1.199 194 D HN 0.004 nan 8.370 nan 0.000 0.438 195 L N 2.246 123.498 121.223 0.048 0.000 2.395 195 L HA 0.314 4.650 4.340 -0.008 0.000 0.269 195 L C -0.317 176.589 176.870 0.061 0.000 1.133 195 L CA -0.090 54.786 54.840 0.061 0.000 0.812 195 L CB 0.670 42.764 42.059 0.060 0.000 1.125 195 L HN 0.289 nan 8.230 nan 0.000 0.452 196 I N 5.858 126.467 120.570 0.065 0.000 2.336 196 I HA 0.391 4.556 4.170 -0.008 0.000 0.292 196 I C 0.054 176.192 176.117 0.035 0.000 0.991 196 I CA -0.435 60.892 61.300 0.046 0.000 1.227 196 I CB 1.035 39.019 38.000 -0.025 0.000 1.366 196 I HN 0.600 nan 8.210 nan 0.000 0.466 197 I N 3.730 124.321 120.570 0.034 0.000 3.457 197 I HA 0.601 4.767 4.170 -0.008 0.000 0.307 197 I C -1.206 174.925 176.117 0.024 0.000 1.138 197 I CA -1.075 60.244 61.300 0.033 0.000 0.974 197 I CB 2.225 40.250 38.000 0.041 0.000 1.324 197 I HN 0.171 nan 8.210 nan 0.000 0.485 198 I N 3.006 123.590 120.570 0.023 0.000 2.354 198 I HA 0.562 4.727 4.170 -0.008 0.000 0.292 198 I C -0.677 175.453 176.117 0.022 0.000 0.989 198 I CA -0.380 60.938 61.300 0.031 0.000 1.188 198 I CB 1.380 39.394 38.000 0.024 0.000 1.342 198 I HN 0.452 nan 8.210 nan 0.000 0.457 199 L N 5.608 126.846 121.223 0.025 0.000 2.376 199 L HA 0.436 4.771 4.340 -0.008 0.000 0.258 199 L C 0.021 176.895 176.870 0.006 0.000 1.013 199 L CA -0.734 54.114 54.840 0.013 0.000 0.822 199 L CB 1.800 43.868 42.059 0.014 0.000 1.388 199 L HN 0.492 nan 8.230 nan 0.000 0.413 200 K N 1.947 122.345 120.400 -0.003 0.000 2.530 200 K HA 0.021 4.337 4.320 -0.008 0.000 0.280 200 K C -0.837 175.754 176.600 -0.015 0.000 1.004 200 K CA -0.126 56.153 56.287 -0.013 0.000 1.071 200 K CB 0.065 32.557 32.500 -0.013 0.000 0.876 200 K HN 0.701 nan 8.250 nan 0.000 0.487 201 c N 4.849 123.431 118.600 -0.031 0.000 2.638 201 c HA 0.037 4.602 4.570 -0.008 0.000 0.410 201 c C 0.892 174.962 174.090 -0.033 0.000 1.404 201 c CA -0.113 56.192 56.329 -0.040 0.000 1.651 201 c CB -0.674 41.786 42.510 -0.083 0.000 2.495 201 c HN 0.847 nan 8.230 nan 0.000 0.606 202 Q N 0.847 120.634 119.800 -0.023 0.000 2.057 202 Q HA 0.247 4.582 4.340 -0.008 0.000 0.216 202 Q C 1.349 177.338 176.000 -0.018 0.000 0.788 202 Q CA 0.450 56.243 55.803 -0.016 0.000 1.053 202 Q CB 0.869 29.603 28.738 -0.006 0.000 1.210 202 Q HN 1.119 nan 8.270 nan 0.000 0.455 203 G N 1.092 109.874 108.800 -0.030 0.000 2.155 203 G HA2 -0.289 3.667 3.960 -0.008 0.000 0.257 203 G HA3 -0.289 3.667 3.960 -0.008 0.000 0.257 203 G C 0.094 174.977 174.900 -0.028 0.000 0.983 203 G CA 0.160 45.237 45.100 -0.039 0.000 0.676 203 G HN 0.275 nan 8.290 nan 0.000 0.528 204 L N -0.424 120.792 121.223 -0.011 0.000 2.439 204 L HA 0.319 4.654 4.340 -0.008 0.000 0.261 204 L C -0.600 176.274 176.870 0.007 0.000 1.153 204 L CA -2.032 52.816 54.840 0.012 0.000 0.808 204 L CB 0.791 42.870 42.059 0.032 0.000 1.126 204 L HN -0.155 nan 8.230 nan 0.000 0.460 205 P HA -0.148 nan 4.420 nan 0.000 0.219 205 P C 1.345 178.670 177.300 0.042 0.000 1.146 205 P CA 1.083 64.199 63.100 0.026 0.000 0.808 205 P CB 0.120 31.812 31.700 -0.013 0.000 0.779 206 S N -1.440 114.341 115.700 0.136 0.000 2.555 206 S HA -0.100 4.365 4.470 -0.008 0.000 0.230 206 S C 1.525 176.047 174.600 -0.129 0.000 0.978 206 S CA 0.708 58.899 58.200 -0.015 0.000 0.934 206 S CB -0.845 62.288 63.200 -0.111 0.000 0.766 206 S HN 0.279 nan 8.310 nan 0.000 0.533 207 Q N -0.009 119.722 119.800 -0.115 0.000 2.194 207 Q HA 0.315 4.650 4.340 -0.008 0.000 0.214 207 Q C 0.228 176.133 176.000 -0.158 0.000 0.838 207 Q CA -0.271 55.518 55.803 -0.023 0.000 0.972 207 Q CB 0.601 29.357 28.738 0.030 0.000 1.131 207 Q HN 0.438 nan 8.270 nan 0.000 0.498 208 R N 0.301 120.547 120.500 -0.424 0.000 2.312 208 R HA 0.356 4.692 4.340 -0.008 0.000 0.311 208 R C -1.723 174.132 176.300 -0.741 0.000 1.004 208 R CA -0.005 55.876 56.100 -0.365 0.000 0.902 208 R CB 0.639 30.825 30.300 -0.189 0.000 1.073 208 R HN -0.061 nan 8.270 nan 0.000 0.457 209 W N 4.449 125.756 121.300 0.012 0.000 3.033 209 W HA 0.448 5.103 4.660 -0.008 0.000 0.336 209 W C -1.370 175.209 176.519 0.099 0.000 1.173 209 W CA -0.763 56.560 57.345 -0.036 0.000 1.185 209 W CB 1.548 30.895 29.460 -0.189 0.000 1.425 209 W HN 0.347 nan 8.180 nan 0.000 0.536 210 F N 2.592 122.600 119.950 0.097 0.000 2.562 210 F HA 0.580 5.102 4.527 -0.008 0.000 0.319 210 F C -1.692 174.119 175.800 0.018 0.000 1.154 210 F CA -2.460 55.603 58.000 0.105 0.000 0.931 210 F CB 0.590 39.630 39.000 0.067 0.000 1.198 210 F HN 0.149 nan 8.300 nan 0.000 0.444 211 F N 6.506 126.274 119.950 -0.303 0.000 2.404 211 F HA 0.265 4.787 4.527 -0.008 0.000 0.359 211 F C 0.591 175.900 175.800 -0.818 0.000 1.134 211 F CA -0.544 57.209 58.000 -0.412 0.000 1.160 211 F CB 0.150 39.054 39.000 -0.160 0.000 1.186 211 F HN 0.543 nan 8.300 nan 0.000 0.526 212 N N 0.299 118.566 118.700 -0.722 0.000 2.448 212 N HA 0.158 4.893 4.740 -0.008 0.000 0.274 212 N C 0.857 176.263 175.510 -0.173 0.000 1.239 212 N CA -0.524 52.133 53.050 -0.656 0.000 0.982 212 N CB 0.515 38.729 38.487 -0.454 0.000 1.199 212 N HN 0.272 nan 8.380 nan 0.000 0.576 213 S N -0.837 114.831 115.700 -0.053 0.000 2.383 213 S HA -0.112 4.353 4.470 -0.008 0.000 0.229 213 S C 0.431 175.040 174.600 0.016 0.000 1.030 213 S CA 1.131 59.338 58.200 0.012 0.000 1.002 213 S CB -0.396 62.831 63.200 0.045 0.000 0.829 213 S HN 0.611 nan 8.310 nan 0.000 0.467 214 D N 0.387 120.794 120.400 0.012 0.000 2.352 214 D HA 0.177 4.812 4.640 -0.008 0.000 0.232 214 D C 1.400 177.721 176.300 0.036 0.000 1.055 214 D CA 0.679 54.695 54.000 0.025 0.000 0.891 214 D CB -0.283 40.535 40.800 0.029 0.000 0.897 214 D HN 0.496 nan 8.370 nan 0.000 0.529 215 G N 0.337 109.166 108.800 0.048 0.000 2.148 215 G HA2 -0.236 3.719 3.960 -0.008 0.000 0.254 215 G HA3 -0.236 3.719 3.960 -0.008 0.000 0.254 215 G C 0.515 175.509 174.900 0.156 0.000 0.981 215 G CA 0.273 45.432 45.100 0.099 0.000 0.670 215 G HN 0.622 nan 8.290 nan 0.000 0.528 216 A N -0.392 122.482 122.820 0.091 0.000 2.302 216 A HA 0.798 5.114 4.320 -0.008 0.000 0.285 216 A C 0.259 177.808 177.584 -0.057 0.000 1.105 216 A CA -0.394 51.710 52.037 0.111 0.000 0.816 216 A CB 0.627 19.664 19.000 0.063 0.000 1.067 216 A HN 0.755 nan 8.150 nan 0.000 0.489 217 I N 2.396 122.883 120.570 -0.140 0.000 2.359 217 I HA 0.277 4.442 4.170 -0.008 0.000 0.284 217 I C -0.749 175.314 176.117 -0.090 0.000 1.018 217 I CA -0.481 60.554 61.300 -0.442 0.000 1.173 217 I CB 1.333 38.770 38.000 -0.938 0.000 1.326 217 I HN 0.255 nan 8.210 nan 0.000 0.462 218 V N 5.877 125.797 119.914 0.009 0.000 2.472 218 V HA 0.250 4.365 4.120 -0.008 0.000 0.290 218 V C 0.315 176.498 176.094 0.148 0.000 1.037 218 V CA -0.769 61.606 62.300 0.125 0.000 0.908 218 V CB 1.770 33.674 31.823 0.135 0.000 0.985 218 V HN 0.727 nan 8.190 nan 0.000 0.454 219 N N 5.197 123.881 118.700 -0.027 0.000 2.462 219 N HA 0.241 4.976 4.740 -0.008 0.000 0.242 219 N C -2.054 173.300 175.510 -0.260 0.000 1.010 219 N CA -1.563 51.241 53.050 -0.409 0.000 0.939 219 N CB 2.299 40.441 38.487 -0.575 0.000 1.127 219 N HN 0.284 nan 8.380 nan 0.000 0.509 220 P HA -0.135 nan 4.420 nan 0.000 0.216 220 P C 1.170 178.112 177.300 -0.596 0.000 1.150 220 P CA 1.209 64.080 63.100 -0.381 0.000 0.837 220 P CB 0.337 31.844 31.700 -0.322 0.000 0.786 221 K N 0.542 120.679 120.400 -0.439 0.000 2.002 221 K HA -0.134 4.181 4.320 -0.008 0.000 0.209 221 K C 2.087 178.492 176.600 -0.324 0.000 1.048 221 K CA 2.458 58.506 56.287 -0.398 0.000 0.930 221 K CB -1.149 31.119 32.500 -0.387 0.000 0.714 221 K HN 0.140 nan 8.250 nan 0.000 0.438 222 S N -0.502 115.080 115.700 -0.197 0.000 2.436 222 S HA -0.007 4.459 4.470 -0.008 0.000 0.228 222 S C 0.754 175.290 174.600 -0.107 0.000 1.014 222 S CA 0.707 58.856 58.200 -0.085 0.000 0.950 222 S CB -0.250 62.984 63.200 0.056 0.000 0.784 222 S HN 0.459 nan 8.310 nan 0.000 0.504 223 R N -0.898 119.516 120.500 -0.145 0.000 3.653 223 R HA -0.095 4.240 4.340 -0.008 0.000 0.485 223 R C -0.475 175.799 176.300 -0.044 0.000 0.840 223 R CA 1.126 57.161 56.100 -0.109 0.000 1.409 223 R CB -2.241 28.000 30.300 -0.099 0.000 2.089 223 R HN 0.411 nan 8.270 nan 0.000 0.482 224 L N 1.267 122.478 121.223 -0.020 0.000 2.431 224 L HA 0.668 5.003 4.340 -0.008 0.000 0.260 224 L C 0.899 177.826 176.870 0.095 0.000 1.098 224 L CA -0.948 53.909 54.840 0.029 0.000 0.800 224 L CB 1.147 43.226 42.059 0.034 0.000 1.210 224 L HN -0.030 nan 8.230 nan 0.000 0.465 225 V N -1.368 118.631 119.914 0.142 0.000 3.001 225 V HA 0.489 4.605 4.120 -0.008 0.000 0.314 225 V C -0.032 176.181 176.094 0.199 0.000 1.099 225 V CA -1.083 61.320 62.300 0.172 0.000 0.989 225 V CB 2.022 33.931 31.823 0.143 0.000 1.040 225 V HN 0.683 nan 8.190 nan 0.000 0.434 226 M N 3.276 122.947 119.600 0.118 0.000 2.248 226 M HA 0.290 4.766 4.480 -0.008 0.000 0.345 226 M C -0.469 176.031 176.300 0.333 0.000 1.243 226 M CA 0.828 56.157 55.300 0.049 0.000 1.090 226 M CB 0.045 32.363 32.600 -0.469 0.000 1.683 226 M HN 0.943 nan 8.290 nan 0.000 0.450 227 D N 2.810 123.375 120.400 0.275 0.000 2.970 227 D HA 0.253 4.888 4.640 -0.008 0.000 0.230 227 D C -1.560 174.816 176.300 0.128 0.000 1.276 227 D CA -0.431 53.686 54.000 0.195 0.000 0.910 227 D CB 2.088 42.961 40.800 0.120 0.000 1.590 227 D HN 0.273 nan 8.370 nan 0.000 0.551 228 V N 4.889 124.826 119.914 0.038 0.000 2.397 228 V HA 0.185 4.300 4.120 -0.008 0.000 0.262 228 V C 1.207 177.226 176.094 -0.124 0.000 1.047 228 V CA -0.306 61.987 62.300 -0.010 0.000 1.003 228 V CB 0.373 32.149 31.823 -0.077 0.000 1.037 228 V HN 0.429 nan 8.190 nan 0.000 0.480 229 R N 4.982 125.442 120.500 -0.066 0.000 2.504 229 R HA 0.221 4.556 4.340 -0.008 0.000 0.291 229 R C 1.122 177.332 176.300 -0.150 0.000 0.974 229 R CA 0.791 56.820 56.100 -0.118 0.000 1.077 229 R CB 0.017 30.283 30.300 -0.058 0.000 0.926 229 R HN 1.156 nan 8.270 nan 0.000 0.407 230 A N 3.160 125.853 122.820 -0.213 0.000 2.816 230 A HA -0.250 4.065 4.320 -0.008 0.000 0.270 230 A C 0.697 178.170 177.584 -0.185 0.000 1.413 230 A CA 1.230 53.156 52.037 -0.185 0.000 0.866 230 A CB -1.917 17.013 19.000 -0.116 0.000 1.032 230 A HN 1.132 nan 8.150 nan 0.000 0.642 231 S N -1.514 114.013 115.700 -0.288 0.000 3.521 231 S HA -0.231 4.234 4.470 -0.008 0.000 0.362 231 S C -0.016 174.529 174.600 -0.092 0.000 1.044 231 S CA 1.196 59.150 58.200 -0.410 0.000 1.091 231 S CB -1.263 61.695 63.200 -0.403 0.000 0.908 231 S HN 1.521 nan 8.310 nan 0.000 0.473 232 N N 0.794 119.465 118.700 -0.049 0.000 2.682 232 N HA 0.358 5.093 4.740 -0.008 0.000 0.252 232 N C 0.788 176.326 175.510 0.046 0.000 1.081 232 N CA 0.004 53.068 53.050 0.022 0.000 0.844 232 N CB 1.323 39.798 38.487 -0.019 0.000 1.167 232 N HN 0.169 nan 8.380 nan 0.000 0.523 233 V N 1.162 121.144 119.914 0.113 0.000 2.594 233 V HA -0.078 4.037 4.120 -0.008 0.000 0.253 233 V C 1.611 177.724 176.094 0.030 0.000 1.069 233 V CA 1.546 63.911 62.300 0.108 0.000 1.082 233 V CB -0.630 31.273 31.823 0.132 0.000 0.680 233 V HN 0.422 nan 8.190 nan 0.000 0.469 234 S N 0.813 116.513 115.700 -0.000 0.000 2.474 234 S HA 0.117 4.582 4.470 -0.008 0.000 0.235 234 S C 1.731 176.275 174.600 -0.093 0.000 0.997 234 S CA 1.532 59.702 58.200 -0.050 0.000 0.949 234 S CB -0.487 62.691 63.200 -0.037 0.000 0.766 234 S HN 0.640 nan 8.310 nan 0.000 0.517 235 L N 0.663 121.844 121.223 -0.071 0.000 2.275 235 L HA 0.094 4.430 4.340 -0.008 0.000 0.215 235 L C 0.742 177.525 176.870 -0.145 0.000 1.119 235 L CA 0.425 55.211 54.840 -0.089 0.000 0.790 235 L CB -0.363 41.664 42.059 -0.052 0.000 0.919 235 L HN 0.218 nan 8.230 nan 0.000 0.443 236 R N 0.929 121.338 120.500 -0.152 0.000 3.333 236 R HA -0.164 4.172 4.340 -0.008 0.000 0.256 236 R C -0.633 175.663 176.300 -0.007 0.000 1.010 236 R CA 0.524 56.475 56.100 -0.249 0.000 0.680 236 R CB -1.910 27.829 30.300 -0.934 0.000 1.102 236 R HN 0.498 nan 8.270 nan 0.000 0.440 237 E N 0.665 120.916 120.200 0.085 0.000 2.263 237 E HA 0.378 4.723 4.350 -0.008 0.000 0.268 237 E C -0.358 176.319 176.600 0.129 0.000 0.884 237 E CA -0.891 55.581 56.400 0.121 0.000 0.766 237 E CB 1.747 31.476 29.700 0.048 0.000 1.196 237 E HN 0.006 nan 8.360 nan 0.000 0.416 238 I N 4.641 125.301 120.570 0.149 0.000 2.404 238 I HA 0.482 4.647 4.170 -0.008 0.000 0.293 238 I C 0.325 176.492 176.117 0.084 0.000 0.992 238 I CA -0.730 60.641 61.300 0.117 0.000 1.149 238 I CB 0.896 38.953 38.000 0.095 0.000 1.315 238 I HN 0.550 nan 8.210 nan 0.000 0.446 239 I N 4.311 124.933 120.570 0.086 0.000 3.108 239 I HA 0.661 4.826 4.170 -0.008 0.000 0.312 239 I C -0.229 175.974 176.117 0.143 0.000 1.095 239 I CA -1.158 60.205 61.300 0.104 0.000 1.000 239 I CB 2.339 40.401 38.000 0.103 0.000 1.229 239 I HN 0.469 nan 8.210 nan 0.000 0.454 240 I N 0.299 120.973 120.570 0.173 0.000 2.440 240 I HA 0.673 4.838 4.170 -0.008 0.000 0.294 240 I C -1.303 174.985 176.117 0.285 0.000 0.995 240 I CA -0.199 61.228 61.300 0.211 0.000 1.306 240 I CB 1.455 39.565 38.000 0.183 0.000 1.407 240 I HN 0.643 nan 8.210 nan 0.000 0.501 241 F N 5.422 125.410 119.950 0.064 0.000 2.678 241 F HA 0.589 5.111 4.527 -0.008 0.000 0.308 241 F C -2.737 173.087 175.800 0.039 0.000 1.118 241 F CA -2.202 55.824 58.000 0.042 0.000 0.959 241 F CB 2.186 41.206 39.000 0.033 0.000 1.305 241 F HN 0.322 nan 8.300 nan 0.000 0.443 242 P HA 0.182 nan 4.420 nan 0.000 0.266 242 P C -1.212 176.110 177.300 0.036 0.000 1.195 242 P CA 0.020 63.000 63.100 -0.199 0.000 0.768 242 P CB 0.452 31.931 31.700 -0.368 0.000 0.838 243 A N 2.723 125.571 122.820 0.047 0.000 2.524 243 A HA 0.283 4.598 4.320 -0.008 0.000 0.250 243 A C 1.225 178.858 177.584 0.082 0.000 1.078 243 A CA 0.715 52.803 52.037 0.085 0.000 0.761 243 A CB -0.640 18.396 19.000 0.060 0.000 1.012 243 A HN 0.663 nan 8.150 nan 0.000 0.500 244 T N -0.793 113.824 114.554 0.103 0.000 2.975 244 T HA 0.428 4.773 4.350 -0.008 0.000 0.257 244 T C 1.380 176.109 174.700 0.049 0.000 1.003 244 T CA 1.001 63.150 62.100 0.082 0.000 0.932 244 T CB 0.091 69.024 68.868 0.109 0.000 1.087 244 T HN 2.304 nan 8.240 nan 0.000 0.512 245 G N 2.078 110.904 108.800 0.043 0.000 2.189 245 G HA2 -0.275 3.680 3.960 -0.008 0.000 0.267 245 G HA3 -0.275 3.680 3.960 -0.008 0.000 0.267 245 G C 0.010 174.911 174.900 0.003 0.000 0.975 245 G CA 0.075 45.190 45.100 0.023 0.000 0.644 245 G HN 0.624 nan 8.290 nan 0.000 0.537 246 N N 0.797 119.493 118.700 -0.006 0.000 2.444 246 N HA 0.360 5.096 4.740 -0.008 0.000 0.255 246 N C -1.041 174.428 175.510 -0.067 0.000 1.255 246 N CA -1.405 51.624 53.050 -0.035 0.000 0.933 246 N CB 0.726 39.180 38.487 -0.054 0.000 1.143 246 N HN -0.028 nan 8.380 nan 0.000 0.453 247 P HA -0.144 nan 4.420 nan 0.000 0.217 247 P C 0.704 177.939 177.300 -0.109 0.000 1.148 247 P CA 1.250 64.342 63.100 -0.013 0.000 0.828 247 P CB 0.084 31.864 31.700 0.133 0.000 0.783 248 N N -0.709 117.790 118.700 -0.334 0.000 2.521 248 N HA -0.120 4.616 4.740 -0.008 0.000 0.188 248 N C 0.915 176.209 175.510 -0.361 0.000 1.146 248 N CA 0.758 53.469 53.050 -0.566 0.000 0.893 248 N CB -0.539 37.483 38.487 -0.776 0.000 0.975 248 N HN 0.311 nan 8.380 nan 0.000 0.451 249 Q N -0.700 118.945 119.800 -0.259 0.000 2.149 249 Q HA 0.205 4.540 4.340 -0.008 0.000 0.221 249 Q C -0.465 175.409 176.000 -0.210 0.000 0.807 249 Q CA -0.259 55.488 55.803 -0.093 0.000 1.000 249 Q CB 0.886 29.658 28.738 0.057 0.000 1.157 249 Q HN 0.292 nan 8.270 nan 0.000 0.487 250 Q N 0.000 119.527 119.800 -0.455 0.000 2.257 250 Q HA 0.302 4.637 4.340 -0.008 0.000 0.255 250 Q C -1.117 174.533 176.000 -0.584 0.000 0.920 250 Q CA 0.281 55.893 55.803 -0.319 0.000 0.927 250 Q CB 1.218 29.855 28.738 -0.167 0.000 1.229 250 Q HN 0.102 nan 8.270 nan 0.000 0.433 251 W N 0.867 122.179 121.300 0.020 0.000 3.107 251 W HA 0.622 5.277 4.660 -0.008 0.000 0.331 251 W C -0.932 175.625 176.519 0.063 0.000 1.204 251 W CA -0.685 56.680 57.345 0.033 0.000 1.184 251 W CB 1.311 30.773 29.460 0.003 0.000 1.421 251 W HN 0.156 nan 8.180 nan 0.000 0.544 252 V N 1.566 121.658 119.914 0.297 0.000 2.760 252 V HA 0.564 4.680 4.120 -0.008 0.000 0.309 252 V C -0.126 176.067 176.094 0.166 0.000 1.077 252 V CA -1.051 61.356 62.300 0.179 0.000 0.910 252 V CB 2.053 33.938 31.823 0.103 0.000 1.008 252 V HN 0.561 nan 8.190 nan 0.000 0.424 253 T N 1.698 116.296 114.554 0.074 0.000 2.856 253 T HA 0.603 4.948 4.350 -0.008 0.000 0.292 253 T C -0.594 174.120 174.700 0.022 0.000 0.980 253 T CA -0.739 61.370 62.100 0.016 0.000 1.091 253 T CB 1.378 70.163 68.868 -0.140 0.000 0.936 253 T HN 0.518 nan 8.240 nan 0.000 0.503 254 Q N 2.609 122.435 119.800 0.044 0.000 2.347 254 Q HA 0.341 4.676 4.340 -0.008 0.000 0.265 254 Q C -0.471 175.547 176.000 0.029 0.000 1.024 254 Q CA -0.601 55.223 55.803 0.034 0.000 0.731 254 Q CB 1.964 30.730 28.738 0.047 0.000 1.245 254 Q HN 0.682 nan 8.270 nan 0.000 0.472 255 V N 3.687 123.607 119.914 0.009 0.000 2.720 255 V HA -0.049 4.067 4.120 -0.008 0.000 0.307 255 V C 0.748 176.849 176.094 0.011 0.000 1.071 255 V CA 0.514 62.817 62.300 0.006 0.000 1.199 255 V CB 0.088 31.907 31.823 -0.006 0.000 0.900 255 V HN 0.572 nan 8.190 nan 0.000 0.494 256 L N 7.003 128.233 121.223 0.011 0.000 2.357 256 L HA 0.482 4.817 4.340 -0.008 0.000 0.273 256 L C -1.332 175.538 176.870 -0.000 0.000 1.080 256 L CA -1.471 53.373 54.840 0.007 0.000 0.803 256 L CB 1.083 43.145 42.059 0.005 0.000 1.174 256 L HN 0.593 nan 8.230 nan 0.000 0.443 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 257 P CB 0.000 31.697 31.700 -0.005 0.000 0.726