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 3qk8_1_C DATA FIRST_RESID 4 DATA SEQUENCE TYQDFPSLRF EPGEHGVLNL VLDSPGLNSV GPQMHRDLAD VWPVIDRDPD DATA SEQUENCE VRVVLVRGEG KAFSSGGSFE LIDETIGDYE GRIRIMREAR DLVLNLVNLD DATA SEQUENCE KPVVSAIRGP AVGAGLVVAL LADISVASAT AKIIDGHTKL GVAAGDHAAI DATA SEQUENCE CWPLLVGMAK AKYYLLTCET LSGEEAERIG LVSTCVDDDE VLPTATRLAE DATA SEQUENCE NLAQGAQNAI RWTKRSLNHW YRMFGPTFET SLGLEFLGFT GPDVQEGLAA DATA SEQUENCE HRQKRPARF 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.289 174.700 -0.684 0.000 1.109 4 T CA 0.000 61.773 62.100 -0.545 0.000 1.349 4 T CB 0.000 68.362 68.868 -0.844 0.000 0.612 5 Y N 1.275 121.461 120.300 -0.190 0.000 2.738 5 Y HA 0.507 5.059 4.550 0.004 0.000 0.249 5 Y C 2.061 177.931 175.900 -0.049 0.000 1.153 5 Y CA -0.260 57.728 58.100 -0.187 0.000 1.165 5 Y CB -0.248 37.596 38.460 -1.026 0.000 1.235 5 Y HN 0.271 nan 8.280 nan 0.000 0.559 6 Q N 0.220 120.029 119.800 0.015 0.000 2.291 6 Q HA -0.189 4.153 4.340 0.004 0.000 0.206 6 Q C 1.362 177.330 176.000 -0.053 0.000 0.976 6 Q CA 2.000 57.808 55.803 0.008 0.000 0.875 6 Q CB -0.474 28.246 28.738 -0.030 0.000 0.927 6 Q HN 0.480 nan 8.270 nan 0.000 0.450 7 D N -1.737 118.550 120.400 -0.190 0.000 2.363 7 D HA 0.073 4.716 4.640 0.004 0.000 0.226 7 D C -0.733 175.111 176.300 -0.761 0.000 1.020 7 D CA 0.123 53.842 54.000 -0.468 0.000 0.892 7 D CB -0.094 40.338 40.800 -0.614 0.000 0.900 7 D HN 0.531 nan 8.370 nan 0.000 0.531 8 F N 0.016 120.030 119.950 0.108 0.000 2.471 8 F HA 0.328 4.857 4.527 0.003 0.000 0.318 8 F C -1.581 174.325 175.800 0.176 0.000 1.308 8 F CA -1.887 56.210 58.000 0.162 0.000 1.162 8 F CB 1.430 40.601 39.000 0.285 0.000 1.383 8 F HN -0.111 nan 8.300 nan 0.000 0.552 9 P HA -0.122 nan 4.420 nan 0.000 0.226 9 P C 1.378 178.738 177.300 0.100 0.000 1.153 9 P CA 1.101 64.275 63.100 0.124 0.000 0.777 9 P CB 0.240 31.972 31.700 0.053 0.000 0.794 10 S N -1.350 114.405 115.700 0.093 0.000 2.527 10 S HA 0.080 4.552 4.470 0.004 0.000 0.222 10 S C 0.878 175.461 174.600 -0.028 0.000 0.985 10 S CA -0.159 58.060 58.200 0.032 0.000 0.921 10 S CB -0.823 62.397 63.200 0.033 0.000 0.772 10 S HN 0.028 nan 8.310 nan 0.000 0.529 11 L N 1.445 122.644 121.223 -0.040 0.000 2.334 11 L HA 0.562 4.904 4.340 0.004 0.000 0.275 11 L C 0.334 176.993 176.870 -0.351 0.000 1.036 11 L CA -0.923 53.736 54.840 -0.301 0.000 0.807 11 L CB 1.212 42.923 42.059 -0.581 0.000 1.231 11 L HN 0.002 nan 8.230 nan 0.000 0.438 12 R N 1.666 121.893 120.500 -0.455 0.000 2.294 12 R HA 0.516 4.859 4.340 0.004 0.000 0.319 12 R C -1.498 174.497 176.300 -0.508 0.000 0.984 12 R CA -0.354 55.561 56.100 -0.308 0.000 0.861 12 R CB 1.141 31.329 30.300 -0.186 0.000 1.104 12 R HN 0.310 nan 8.270 nan 0.000 0.451 13 F N 1.594 121.479 119.950 -0.109 0.000 2.427 13 F HA 0.324 4.854 4.527 0.005 0.000 0.348 13 F C 0.149 175.901 175.800 -0.079 0.000 1.125 13 F CA -0.616 57.293 58.000 -0.151 0.000 0.989 13 F CB 1.810 40.685 39.000 -0.208 0.000 1.165 13 F HN 0.290 nan 8.300 nan 0.000 0.442 14 E N 5.191 125.428 120.200 0.062 0.000 2.244 14 E HA 0.275 4.628 4.350 0.004 0.000 0.260 14 E C -2.636 173.983 176.600 0.032 0.000 0.884 14 E CA -2.299 54.123 56.400 0.037 0.000 0.777 14 E CB 2.128 31.825 29.700 -0.005 0.000 1.197 14 E HN 0.204 nan 8.360 nan 0.000 0.416 15 P HA 0.033 nan 4.420 nan 0.000 0.271 15 P C -0.108 177.194 177.300 0.004 0.000 1.216 15 P CA 0.104 63.219 63.100 0.026 0.000 0.771 15 P CB 1.339 33.054 31.700 0.024 0.000 0.864 16 G N 2.522 111.322 108.800 -0.000 0.000 2.782 16 G HA2 0.312 4.274 3.960 0.004 0.000 0.201 16 G HA3 0.312 4.274 3.960 0.004 0.000 0.201 16 G C -0.465 174.408 174.900 -0.046 0.000 1.374 16 G CA -0.330 44.761 45.100 -0.014 0.000 1.039 16 G HN 0.399 nan 8.290 nan 0.000 0.576 17 E N 0.129 120.286 120.200 -0.072 0.000 2.248 17 E HA 0.282 4.634 4.350 0.004 0.000 0.272 17 E C -0.259 176.256 176.600 -0.141 0.000 1.008 17 E CA -0.729 55.532 56.400 -0.232 0.000 0.856 17 E CB 0.777 30.271 29.700 -0.344 0.000 1.120 17 E HN 0.576 nan 8.360 nan 0.000 0.397 18 H N 0.644 119.717 119.070 0.006 0.000 2.861 18 H HA -0.220 4.339 4.556 0.004 0.000 0.289 18 H C 0.975 176.306 175.328 0.006 0.000 1.176 18 H CA 1.049 57.099 56.048 0.004 0.000 1.146 18 H CB -1.551 28.211 29.762 0.000 0.000 1.330 18 H HN 0.923 nan 8.280 nan 0.000 0.379 19 G N -1.315 107.528 108.800 0.071 0.000 2.157 19 G HA2 -0.284 3.678 3.960 0.004 0.000 0.239 19 G HA3 -0.284 3.678 3.960 0.004 0.000 0.239 19 G C 0.279 175.214 174.900 0.059 0.000 0.982 19 G CA 0.100 45.235 45.100 0.059 0.000 0.650 19 G HN 0.456 nan 8.290 nan 0.000 0.527 20 V N 1.346 121.296 119.914 0.059 0.000 2.521 20 V HA 0.504 4.627 4.120 0.004 0.000 0.286 20 V C 0.604 176.721 176.094 0.039 0.000 1.034 20 V CA -0.024 62.307 62.300 0.051 0.000 1.045 20 V CB 1.477 33.331 31.823 0.051 0.000 0.974 20 V HN 0.510 nan 8.190 nan 0.000 0.480 21 L N 6.670 127.918 121.223 0.042 0.000 2.280 21 L HA 0.493 4.836 4.340 0.004 0.000 0.287 21 L C 0.097 176.974 176.870 0.010 0.000 1.023 21 L CA 0.093 54.953 54.840 0.033 0.000 0.819 21 L CB 1.030 43.111 42.059 0.037 0.000 1.212 21 L HN 0.559 nan 8.230 nan 0.000 0.420 22 N N 6.047 124.744 118.700 -0.006 0.000 2.458 22 N HA 0.259 5.001 4.740 0.004 0.000 0.270 22 N C -1.082 174.360 175.510 -0.113 0.000 1.102 22 N CA -0.135 52.890 53.050 -0.041 0.000 0.967 22 N CB 1.815 40.280 38.487 -0.037 0.000 1.078 22 N HN 0.614 nan 8.380 nan 0.000 0.471 23 L N 3.354 124.480 121.223 -0.162 0.000 2.319 23 L HA 0.427 4.769 4.340 0.004 0.000 0.281 23 L C -1.185 175.509 176.870 -0.294 0.000 1.005 23 L CA -0.709 53.930 54.840 -0.335 0.000 0.828 23 L CB 1.168 43.025 42.059 -0.336 0.000 1.227 23 L HN 0.121 nan 8.230 nan 0.000 0.415 24 V N 5.567 125.276 119.914 -0.342 0.000 2.495 24 V HA 0.381 4.503 4.120 0.004 0.000 0.298 24 V C -0.306 175.609 176.094 -0.299 0.000 1.031 24 V CA -0.670 61.464 62.300 -0.276 0.000 0.871 24 V CB 1.783 33.486 31.823 -0.200 0.000 0.988 24 V HN 0.500 nan 8.190 nan 0.000 0.432 25 L N 4.533 125.573 121.223 -0.306 0.000 2.261 25 L HA 0.558 4.900 4.340 0.004 0.000 0.289 25 L C -0.152 176.596 176.870 -0.204 0.000 1.059 25 L CA 0.417 55.096 54.840 -0.267 0.000 0.816 25 L CB 0.627 42.491 42.059 -0.324 0.000 1.191 25 L HN 0.619 nan 8.230 nan 0.000 0.431 26 D N 2.372 122.682 120.400 -0.150 0.000 2.476 26 D HA 0.626 5.269 4.640 0.004 0.000 0.251 26 D C -1.069 175.183 176.300 -0.080 0.000 1.291 26 D CA -0.074 53.860 54.000 -0.109 0.000 0.939 26 D CB 1.341 42.081 40.800 -0.100 0.000 1.221 26 D HN 0.499 nan 8.370 nan 0.000 0.567 27 S N 2.267 117.925 115.700 -0.069 0.000 2.611 27 S HA 0.737 5.209 4.470 0.004 0.000 0.268 27 S C -2.984 171.588 174.600 -0.047 0.000 1.156 27 S CA -1.278 56.891 58.200 -0.052 0.000 0.817 27 S CB 1.482 64.652 63.200 -0.049 0.000 1.122 27 S HN 0.110 nan 8.310 nan 0.000 0.466 28 P HA 0.443 nan 4.420 nan 0.000 0.271 28 P C 0.754 178.022 177.300 -0.053 0.000 1.233 28 P CA 1.116 64.193 63.100 -0.038 0.000 0.789 28 P CB 0.056 31.739 31.700 -0.030 0.000 0.951 29 G N 0.864 109.635 108.800 -0.049 0.000 2.256 29 G HA2 -0.259 3.704 3.960 0.004 0.000 0.272 29 G HA3 -0.259 3.704 3.960 0.004 0.000 0.272 29 G C 0.203 175.067 174.900 -0.060 0.000 1.076 29 G CA 0.008 45.069 45.100 -0.065 0.000 0.882 29 G HN 0.646 nan 8.290 nan 0.000 0.497 30 L N -1.733 119.465 121.223 -0.041 0.000 3.550 30 L HA -0.232 4.111 4.340 0.004 0.000 0.523 30 L C 0.745 177.590 176.870 -0.040 0.000 1.312 30 L CA 0.560 55.381 54.840 -0.032 0.000 0.864 30 L CB -1.636 40.414 42.059 -0.015 0.000 1.592 30 L HN 0.754 nan 8.230 nan 0.000 0.859 31 N N -1.363 117.304 118.700 -0.055 0.000 2.738 31 N HA -0.149 4.593 4.740 0.004 0.000 0.249 31 N C 0.614 176.091 175.510 -0.055 0.000 1.047 31 N CA 1.345 54.353 53.050 -0.069 0.000 0.707 31 N CB -0.995 37.430 38.487 -0.103 0.000 0.937 31 N HN 0.858 nan 8.380 nan 0.000 0.545 32 S N -1.965 113.699 115.700 -0.060 0.000 2.573 32 S HA 0.366 4.838 4.470 0.004 0.000 0.277 32 S C 0.570 175.150 174.600 -0.033 0.000 1.346 32 S CA -0.629 57.533 58.200 -0.064 0.000 1.034 32 S CB 1.834 64.962 63.200 -0.119 0.000 0.879 32 S HN 0.120 nan 8.310 nan 0.000 0.528 33 V N 3.045 122.956 119.914 -0.004 0.000 2.318 33 V HA 0.568 4.690 4.120 0.004 0.000 0.271 33 V C 1.144 177.260 176.094 0.037 0.000 1.030 33 V CA -0.085 62.241 62.300 0.044 0.000 0.844 33 V CB 0.305 32.199 31.823 0.118 0.000 1.015 33 V HN 1.118 nan 8.190 nan 0.000 0.460 34 G N 5.690 114.509 108.800 0.032 0.000 2.525 34 G HA2 0.438 4.401 3.960 0.004 0.000 0.287 34 G HA3 0.438 4.401 3.960 0.004 0.000 0.287 34 G C -1.343 173.599 174.900 0.069 0.000 1.350 34 G CA -0.888 44.229 45.100 0.028 0.000 1.039 34 G HN 0.500 nan 8.290 nan 0.000 0.513 35 P HA -0.142 nan 4.420 nan 0.000 0.216 35 P C 1.489 178.851 177.300 0.103 0.000 1.153 35 P CA 1.270 64.415 63.100 0.074 0.000 0.848 35 P CB 0.228 31.953 31.700 0.042 0.000 0.787 36 Q N -0.369 119.476 119.800 0.074 0.000 2.079 36 Q HA -0.097 4.246 4.340 0.004 0.000 0.200 36 Q C 2.371 178.429 176.000 0.096 0.000 0.974 36 Q CA 1.480 57.327 55.803 0.074 0.000 0.840 36 Q CB -1.004 27.764 28.738 0.049 0.000 0.898 36 Q HN 0.094 nan 8.270 nan 0.000 0.430 37 M N -0.950 118.703 119.600 0.089 0.000 2.159 37 M HA -0.210 4.273 4.480 0.004 0.000 0.263 37 M C 2.055 178.425 176.300 0.117 0.000 1.063 37 M CA 1.697 57.046 55.300 0.082 0.000 1.110 37 M CB -0.277 32.351 32.600 0.048 0.000 1.374 37 M HN 0.436 nan 8.290 nan 0.000 0.411 38 H N -0.030 119.081 119.070 0.069 0.000 2.389 38 H HA -0.149 4.410 4.556 0.004 0.000 0.299 38 H C 2.199 177.593 175.328 0.111 0.000 1.081 38 H CA 1.526 57.630 56.048 0.094 0.000 1.345 38 H CB 0.007 29.822 29.762 0.088 0.000 1.393 38 H HN 0.331 nan 8.280 nan 0.000 0.520 39 R N 0.894 121.476 120.500 0.136 0.000 2.066 39 R HA -0.109 4.233 4.340 0.004 0.000 0.232 39 R C 1.382 177.756 176.300 0.123 0.000 1.131 39 R CA 1.669 57.833 56.100 0.107 0.000 0.955 39 R CB -0.330 30.039 30.300 0.115 0.000 0.851 39 R HN 0.361 nan 8.270 nan 0.000 0.432 40 D N 0.891 121.385 120.400 0.156 0.000 2.144 40 D HA -0.126 4.516 4.640 0.004 0.000 0.199 40 D C 2.077 178.431 176.300 0.090 0.000 0.984 40 D CA 0.910 55.077 54.000 0.277 0.000 0.834 40 D CB -0.208 40.756 40.800 0.273 0.000 0.955 40 D HN 0.243 nan 8.370 nan 0.000 0.465 41 L N 0.513 121.749 121.223 0.020 0.000 2.093 41 L HA -0.114 4.229 4.340 0.004 0.000 0.208 41 L C 2.467 179.407 176.870 0.118 0.000 1.085 41 L CA 0.922 55.768 54.840 0.009 0.000 0.755 41 L CB -0.322 41.780 42.059 0.072 0.000 0.904 41 L HN -0.021 nan 8.230 nan 0.000 0.435 42 A N -0.228 122.635 122.820 0.072 0.000 1.877 42 A HA -0.213 4.110 4.320 0.004 0.000 0.216 42 A C 1.788 179.491 177.584 0.197 0.000 1.186 42 A CA 2.034 54.153 52.037 0.136 0.000 0.620 42 A CB -0.357 18.670 19.000 0.045 0.000 0.822 42 A HN 0.346 nan 8.150 nan 0.000 0.443 43 D N -1.215 119.276 120.400 0.153 0.000 2.360 43 D HA 0.079 4.721 4.640 0.004 0.000 0.210 43 D C 1.630 177.974 176.300 0.074 0.000 1.047 43 D CA 0.401 54.524 54.000 0.205 0.000 0.854 43 D CB 0.399 41.382 40.800 0.305 0.000 0.936 43 D HN 0.181 nan 8.370 nan 0.000 0.514 44 V N -0.449 119.244 119.914 -0.368 0.000 2.667 44 V HA -0.151 3.972 4.120 0.004 0.000 0.252 44 V C 1.465 177.219 176.094 -0.567 0.000 1.065 44 V CA 1.293 63.020 62.300 -0.956 0.000 1.083 44 V CB -0.320 30.754 31.823 -1.249 0.000 0.692 44 V HN 0.190 nan 8.190 nan 0.000 0.468 45 W N 0.600 121.855 121.300 -0.075 0.000 2.355 45 W HA -0.028 4.634 4.660 0.003 0.000 0.309 45 W C 0.004 176.535 176.519 0.020 0.000 1.206 45 W CA 1.466 58.799 57.345 -0.020 0.000 1.284 45 W CB -2.141 27.317 29.460 -0.002 0.000 1.145 45 W HN 0.314 nan 8.180 nan 0.000 0.502 46 P HA -0.148 nan 4.420 nan 0.000 0.218 46 P C 1.653 179.026 177.300 0.121 0.000 1.149 46 P CA 1.523 64.720 63.100 0.162 0.000 0.817 46 P CB -0.155 31.632 31.700 0.146 0.000 0.785 47 V N -0.257 119.718 119.914 0.102 0.000 2.343 47 V HA -0.230 3.892 4.120 0.004 0.000 0.247 47 V C 2.359 178.518 176.094 0.109 0.000 1.051 47 V CA 1.586 63.942 62.300 0.094 0.000 1.036 47 V CB -1.113 30.791 31.823 0.135 0.000 0.654 47 V HN 0.048 nan 8.190 nan 0.000 0.451 48 I N 0.244 120.890 120.570 0.127 0.000 2.208 48 I HA -0.271 3.901 4.170 0.004 0.000 0.245 48 I C 2.287 178.484 176.117 0.133 0.000 1.097 48 I CA 1.861 63.253 61.300 0.154 0.000 1.363 48 I CB -0.423 37.636 38.000 0.098 0.000 1.051 48 I HN 0.311 nan 8.210 nan 0.000 0.413 49 D N 0.673 121.153 120.400 0.133 0.000 2.264 49 D HA -0.114 4.528 4.640 0.004 0.000 0.208 49 D C 2.322 178.668 176.300 0.077 0.000 0.966 49 D CA 1.079 55.146 54.000 0.111 0.000 0.864 49 D CB 0.113 40.985 40.800 0.121 0.000 0.933 49 D HN 0.247 nan 8.370 nan 0.000 0.499 50 R N 0.410 120.951 120.500 0.069 0.000 2.300 50 R HA 0.072 4.414 4.340 0.004 0.000 0.199 50 R C 0.648 176.963 176.300 0.024 0.000 0.920 50 R CA 0.417 56.543 56.100 0.043 0.000 1.046 50 R CB -0.564 29.758 30.300 0.036 0.000 0.984 50 R HN 0.036 nan 8.270 nan 0.000 0.493 51 D N 0.912 121.332 120.400 0.035 0.000 2.336 51 D HA 0.123 4.765 4.640 0.004 0.000 0.249 51 D C -1.609 174.707 176.300 0.026 0.000 1.213 51 D CA -2.499 51.511 54.000 0.016 0.000 0.870 51 D CB 1.885 42.712 40.800 0.046 0.000 1.076 51 D HN 0.090 nan 8.370 nan 0.000 0.483 52 P HA -0.032 nan 4.420 nan 0.000 0.230 52 P C 0.241 177.551 177.300 0.016 0.000 1.158 52 P CA 0.479 63.585 63.100 0.011 0.000 0.769 52 P CB 0.562 32.263 31.700 0.001 0.000 0.807 53 D N -0.463 119.950 120.400 0.022 0.000 2.340 53 D HA 0.052 4.695 4.640 0.004 0.000 0.220 53 D C 0.427 176.755 176.300 0.047 0.000 1.039 53 D CA 0.394 54.411 54.000 0.029 0.000 0.866 53 D CB 0.514 41.329 40.800 0.025 0.000 0.913 53 D HN 0.080 nan 8.370 nan 0.000 0.523 54 V N 0.949 120.899 119.914 0.059 0.000 2.398 54 V HA 0.304 4.426 4.120 0.004 0.000 0.286 54 V C 1.119 177.246 176.094 0.055 0.000 1.026 54 V CA -0.512 61.830 62.300 0.070 0.000 0.868 54 V CB 2.398 34.281 31.823 0.101 0.000 0.982 54 V HN -0.148 nan 8.190 nan 0.000 0.443 55 R N 2.715 123.245 120.500 0.050 0.000 2.191 55 R HA 0.410 4.753 4.340 0.004 0.000 0.196 55 R C -0.487 175.838 176.300 0.042 0.000 0.991 55 R CA 0.409 56.531 56.100 0.036 0.000 1.075 55 R CB 0.960 31.277 30.300 0.028 0.000 1.040 55 R HN 0.525 nan 8.270 nan 0.000 0.526 56 V N 1.124 121.071 119.914 0.054 0.000 2.888 56 V HA 0.307 4.429 4.120 0.004 0.000 0.309 56 V C -0.758 175.380 176.094 0.074 0.000 1.114 56 V CA -0.950 61.385 62.300 0.058 0.000 0.940 56 V CB 2.672 34.522 31.823 0.044 0.000 1.021 56 V HN -0.214 nan 8.190 nan 0.000 0.426 57 V N 4.756 124.730 119.914 0.100 0.000 2.435 57 V HA 0.502 4.624 4.120 0.004 0.000 0.290 57 V C -0.289 175.864 176.094 0.098 0.000 1.030 57 V CA -0.536 61.834 62.300 0.116 0.000 0.881 57 V CB 1.778 33.739 31.823 0.229 0.000 0.983 57 V HN 0.704 nan 8.190 nan 0.000 0.445 58 L N 5.811 127.074 121.223 0.067 0.000 2.295 58 L HA 0.653 4.996 4.340 0.004 0.000 0.281 58 L C -0.748 176.153 176.870 0.052 0.000 1.018 58 L CA -0.416 54.459 54.840 0.059 0.000 0.841 58 L CB 1.535 43.616 42.059 0.037 0.000 1.218 58 L HN 0.554 nan 8.230 nan 0.000 0.424 59 V N 6.852 126.828 119.914 0.104 0.000 2.483 59 V HA 0.719 4.842 4.120 0.004 0.000 0.295 59 V C -0.500 175.670 176.094 0.127 0.000 1.035 59 V CA -0.277 62.083 62.300 0.100 0.000 0.896 59 V CB 1.797 33.760 31.823 0.233 0.000 0.986 59 V HN 0.980 nan 8.190 nan 0.000 0.447 60 R N 4.284 124.736 120.500 -0.081 0.000 2.716 60 R HA 0.736 5.078 4.340 0.004 0.000 0.271 60 R C -0.249 175.782 176.300 -0.448 0.000 1.028 60 R CA -0.509 55.500 56.100 -0.152 0.000 0.883 60 R CB 1.328 31.612 30.300 -0.027 0.000 1.250 60 R HN 0.832 nan 8.270 nan 0.000 0.465 61 G N 0.354 108.873 108.800 -0.467 0.000 2.537 61 G HA2 0.281 4.243 3.960 0.004 0.000 0.273 61 G HA3 0.281 4.243 3.960 0.004 0.000 0.273 61 G C -0.843 173.951 174.900 -0.176 0.000 1.189 61 G CA -0.423 44.466 45.100 -0.352 0.000 0.881 61 G HN 0.656 nan 8.290 nan 0.000 0.535 62 E N 0.017 120.129 120.200 -0.146 0.000 2.344 62 E HA 0.469 4.822 4.350 0.004 0.000 0.270 62 E C 1.035 177.598 176.600 -0.062 0.000 1.021 62 E CA 1.104 57.448 56.400 -0.093 0.000 0.887 62 E CB 0.233 29.882 29.700 -0.086 0.000 0.997 62 E HN 1.335 nan 8.360 nan 0.000 0.429 63 G N 4.604 113.379 108.800 -0.042 0.000 2.562 63 G HA2 -0.336 3.626 3.960 0.004 0.000 0.250 63 G HA3 -0.336 3.626 3.960 0.004 0.000 0.250 63 G C -0.216 174.677 174.900 -0.011 0.000 1.269 63 G CA 0.072 45.158 45.100 -0.023 0.000 0.919 63 G HN 0.661 nan 8.290 nan 0.000 0.574 64 K N 0.920 121.319 120.400 -0.002 0.000 3.001 64 K HA 0.587 4.910 4.320 0.004 0.000 0.257 64 K C 0.097 176.711 176.600 0.023 0.000 1.290 64 K CA 0.588 56.882 56.287 0.012 0.000 1.252 64 K CB -0.800 31.706 32.500 0.011 0.000 1.656 64 K HN 1.472 nan 8.250 nan 0.000 0.351 65 A N 0.785 123.620 122.820 0.026 0.000 2.565 65 A HA 0.263 4.585 4.320 0.004 0.000 0.298 65 A C -0.901 176.718 177.584 0.058 0.000 1.062 65 A CA -0.801 51.264 52.037 0.047 0.000 0.723 65 A CB 0.368 19.378 19.000 0.018 0.000 1.282 65 A HN 0.392 nan 8.150 nan 0.000 0.400 66 F N 2.177 122.119 119.950 -0.013 0.000 2.092 66 F HA 0.486 5.016 4.527 0.004 0.000 0.286 66 F C 1.048 176.841 175.800 -0.012 0.000 1.116 66 F CA 1.828 59.820 58.000 -0.013 0.000 1.185 66 F CB 0.262 39.256 39.000 -0.010 0.000 1.034 66 F HN 0.812 nan 8.300 nan 0.000 0.479 67 S N -1.390 114.451 115.700 0.235 0.000 2.556 67 S HA 0.261 4.734 4.470 0.004 0.000 0.280 67 S C 0.153 174.816 174.600 0.104 0.000 1.141 67 S CA -0.158 58.106 58.200 0.107 0.000 0.883 67 S CB 0.914 64.187 63.200 0.121 0.000 1.103 67 S HN 0.365 nan 8.310 nan 0.000 0.453 68 S N 2.506 118.228 115.700 0.037 0.000 2.607 68 S HA 0.504 4.976 4.470 0.004 0.000 0.224 68 S C 1.321 175.924 174.600 0.006 0.000 0.969 68 S CA 0.608 58.816 58.200 0.013 0.000 0.927 68 S CB -0.952 62.228 63.200 -0.034 0.000 0.772 68 S HN 2.181 nan 8.310 nan 0.000 0.533 69 G N 0.339 109.160 108.800 0.035 0.000 2.660 69 G HA2 0.168 4.130 3.960 0.004 0.000 0.215 69 G HA3 0.168 4.130 3.960 0.004 0.000 0.215 69 G C 0.093 174.999 174.900 0.010 0.000 1.345 69 G CA -0.597 44.530 45.100 0.045 0.000 0.877 69 G HN 1.169 nan 8.290 nan 0.000 0.549 70 G N -0.006 108.807 108.800 0.022 0.000 2.432 70 G HA2 0.582 4.545 3.960 0.004 0.000 0.239 70 G HA3 0.582 4.545 3.960 0.004 0.000 0.239 70 G C 0.888 175.739 174.900 -0.083 0.000 1.291 70 G CA 1.403 46.499 45.100 -0.005 0.000 0.863 70 G HN 2.105 nan 8.290 nan 0.000 0.560 71 S N 0.982 116.624 115.700 -0.097 0.000 2.593 71 S HA 0.226 4.698 4.470 0.004 0.000 0.269 71 S C 1.029 175.571 174.600 -0.098 0.000 1.334 71 S CA -0.458 57.633 58.200 -0.181 0.000 1.015 71 S CB 0.574 63.712 63.200 -0.104 0.000 0.912 71 S HN 0.346 nan 8.310 nan 0.000 0.541 72 F N 1.033 120.984 119.950 0.000 0.000 2.202 72 F HA 0.016 4.543 4.527 0.000 0.000 0.301 72 F C 2.333 178.125 175.800 -0.013 0.000 1.082 72 F CA 1.326 59.325 58.000 -0.002 0.000 1.313 72 F CB -1.274 37.727 39.000 0.003 0.000 1.024 72 F HN 0.553 nan 8.300 nan 0.000 0.495 73 E N -0.030 120.260 120.200 0.149 0.000 2.106 73 E HA -0.148 4.205 4.350 0.004 0.000 0.192 73 E C 2.132 178.746 176.600 0.024 0.000 0.984 73 E CA 0.555 57.001 56.400 0.076 0.000 0.806 73 E CB -0.678 29.053 29.700 0.053 0.000 0.750 73 E HN 0.213 nan 8.360 nan 0.000 0.458 74 L N 0.545 121.767 121.223 -0.003 0.000 2.046 74 L HA -0.134 4.208 4.340 0.004 0.000 0.208 74 L C 1.777 178.585 176.870 -0.103 0.000 1.077 74 L CA 1.489 56.295 54.840 -0.057 0.000 0.747 74 L CB -0.341 41.670 42.059 -0.080 0.000 0.896 74 L HN 0.140 nan 8.230 nan 0.000 0.432 75 I N -0.419 120.117 120.570 -0.056 0.000 2.315 75 I HA -0.243 3.929 4.170 0.004 0.000 0.248 75 I C 2.123 178.194 176.117 -0.077 0.000 1.117 75 I CA 1.092 62.338 61.300 -0.091 0.000 1.404 75 I CB -1.436 36.606 38.000 0.070 0.000 1.071 75 I HN 0.290 nan 8.210 nan 0.000 0.419 76 D N 0.714 121.112 120.400 -0.002 0.000 2.133 76 D HA -0.249 4.393 4.640 0.004 0.000 0.195 76 D C 2.086 178.369 176.300 -0.028 0.000 0.997 76 D CA 1.347 55.348 54.000 0.002 0.000 0.840 76 D CB -0.138 40.678 40.800 0.026 0.000 0.947 76 D HN 0.490 nan 8.370 nan 0.000 0.452 77 E N 0.042 120.212 120.200 -0.049 0.000 2.106 77 E HA -0.149 4.203 4.350 0.004 0.000 0.192 77 E C 1.967 178.514 176.600 -0.089 0.000 0.984 77 E CA 1.600 57.971 56.400 -0.048 0.000 0.806 77 E CB 0.083 29.759 29.700 -0.040 0.000 0.750 77 E HN 0.334 nan 8.360 nan 0.000 0.458 78 T N -0.893 113.542 114.554 -0.199 0.000 2.821 78 T HA -0.105 4.248 4.350 0.004 0.000 0.267 78 T C 1.950 176.525 174.700 -0.208 0.000 1.046 78 T CA 1.138 63.038 62.100 -0.334 0.000 1.139 78 T CB -0.341 67.987 68.868 -0.901 0.000 0.871 78 T HN 0.166 nan 8.240 nan 0.000 0.454 79 I N 1.205 121.706 120.570 -0.115 0.000 2.286 79 I HA 0.112 4.285 4.170 0.004 0.000 0.245 79 I C 2.860 179.006 176.117 0.048 0.000 1.104 79 I CA 1.326 62.651 61.300 0.040 0.000 1.397 79 I CB -0.411 37.633 38.000 0.073 0.000 1.072 79 I HN 0.476 nan 8.210 nan 0.000 0.417 80 G N -0.799 108.015 108.800 0.023 0.000 2.887 80 G HA2 -0.032 3.930 3.960 0.004 0.000 0.211 80 G HA3 -0.032 3.930 3.960 0.004 0.000 0.211 80 G C -0.237 174.695 174.900 0.054 0.000 1.152 80 G CA 0.034 45.158 45.100 0.040 0.000 0.769 80 G HN 0.292 nan 8.290 nan 0.000 0.541 81 D N -2.058 118.373 120.400 0.051 0.000 2.788 81 D HA 0.344 4.987 4.640 0.004 0.000 0.247 81 D C 0.397 176.751 176.300 0.089 0.000 1.236 81 D CA -0.858 53.186 54.000 0.073 0.000 0.898 81 D CB 1.433 42.261 40.800 0.045 0.000 1.401 81 D HN -0.062 nan 8.370 nan 0.000 0.549 82 Y N 3.208 123.530 120.300 0.036 0.000 2.114 82 Y HA -0.129 4.424 4.550 0.004 0.000 0.284 82 Y C 1.893 177.818 175.900 0.041 0.000 1.143 82 Y CA 1.978 60.105 58.100 0.044 0.000 1.135 82 Y CB 0.222 38.704 38.460 0.037 0.000 0.980 82 Y HN 0.602 nan 8.280 nan 0.000 0.499 83 E N -0.677 119.607 120.200 0.140 0.000 2.072 83 E HA -0.154 4.198 4.350 0.004 0.000 0.191 83 E C 2.370 178.960 176.600 -0.016 0.000 0.985 83 E CA 1.014 57.450 56.400 0.060 0.000 0.801 83 E CB -0.552 29.214 29.700 0.109 0.000 0.750 83 E HN 0.634 nan 8.360 nan 0.000 0.452 84 G N 1.170 109.970 108.800 0.001 0.000 2.418 84 G HA2 -0.309 3.654 3.960 0.004 0.000 0.217 84 G HA3 -0.309 3.654 3.960 0.004 0.000 0.217 84 G C 1.621 176.503 174.900 -0.029 0.000 1.158 84 G CA 0.773 45.870 45.100 -0.006 0.000 0.771 84 G HN 0.186 nan 8.290 nan 0.000 0.545 85 R N -0.081 120.388 120.500 -0.052 0.000 2.083 85 R HA -0.077 4.265 4.340 0.004 0.000 0.237 85 R C 2.446 178.716 176.300 -0.050 0.000 1.137 85 R CA 1.365 57.455 56.100 -0.017 0.000 0.951 85 R CB -0.274 30.012 30.300 -0.023 0.000 0.851 85 R HN 0.277 nan 8.270 nan 0.000 0.434 86 I N 1.171 121.638 120.570 -0.171 0.000 2.226 86 I HA -0.242 3.931 4.170 0.004 0.000 0.245 86 I C 2.592 178.634 176.117 -0.124 0.000 1.100 86 I CA 1.256 62.443 61.300 -0.188 0.000 1.374 86 I CB -1.329 36.542 38.000 -0.214 0.000 1.057 86 I HN 0.315 nan 8.210 nan 0.000 0.413 87 R N 1.007 121.470 120.500 -0.062 0.000 2.083 87 R HA -0.172 4.170 4.340 0.004 0.000 0.237 87 R C 2.381 178.690 176.300 0.015 0.000 1.137 87 R CA 1.656 57.750 56.100 -0.011 0.000 0.951 87 R CB -0.240 30.070 30.300 0.016 0.000 0.851 87 R HN 0.274 nan 8.270 nan 0.000 0.434 88 I N 0.484 121.066 120.570 0.020 0.000 2.315 88 I HA -0.293 3.879 4.170 0.004 0.000 0.248 88 I C 2.712 178.843 176.117 0.024 0.000 1.117 88 I CA 1.065 62.420 61.300 0.093 0.000 1.404 88 I CB -0.179 37.844 38.000 0.037 0.000 1.071 88 I HN 0.344 nan 8.210 nan 0.000 0.419 89 M N 0.454 119.844 119.600 -0.350 0.000 2.080 89 M HA -0.242 4.241 4.480 0.004 0.000 0.260 89 M C 2.533 178.634 176.300 -0.331 0.000 1.068 89 M CA 1.743 56.513 55.300 -0.883 0.000 1.109 89 M CB -0.216 31.773 32.600 -1.018 0.000 1.342 89 M HN 0.060 nan 8.290 nan 0.000 0.405 90 R N 0.783 121.185 120.500 -0.163 0.000 2.081 90 R HA -0.153 4.189 4.340 0.004 0.000 0.235 90 R C 1.641 177.956 176.300 0.026 0.000 1.131 90 R CA 2.157 58.227 56.100 -0.051 0.000 0.960 90 R CB -0.668 29.618 30.300 -0.024 0.000 0.856 90 R HN 0.597 nan 8.270 nan 0.000 0.436 91 E N -0.209 120.034 120.200 0.073 0.000 2.077 91 E HA -0.133 4.220 4.350 0.004 0.000 0.193 91 E C 1.962 178.606 176.600 0.073 0.000 0.989 91 E CA 1.350 57.799 56.400 0.081 0.000 0.800 91 E CB -0.145 29.634 29.700 0.133 0.000 0.746 91 E HN 0.419 nan 8.360 nan 0.000 0.452 92 A N 1.502 124.457 122.820 0.225 0.000 1.902 92 A HA -0.206 4.117 4.320 0.004 0.000 0.217 92 A C 2.109 179.858 177.584 0.275 0.000 1.181 92 A CA 1.468 53.683 52.037 0.296 0.000 0.623 92 A CB -0.439 18.805 19.000 0.407 0.000 0.818 92 A HN 0.079 nan 8.150 nan 0.000 0.443 93 R N -0.417 120.197 120.500 0.192 0.000 2.080 93 R HA -0.185 4.158 4.340 0.004 0.000 0.236 93 R C 1.295 177.746 176.300 0.252 0.000 1.137 93 R CA 2.044 58.305 56.100 0.268 0.000 0.943 93 R CB -0.359 29.997 30.300 0.094 0.000 0.846 93 R HN 0.418 nan 8.270 nan 0.000 0.431 94 D N 0.438 120.930 120.400 0.153 0.000 2.224 94 D HA -0.118 4.524 4.640 0.004 0.000 0.205 94 D C 1.758 178.135 176.300 0.130 0.000 0.965 94 D CA 0.443 54.523 54.000 0.133 0.000 0.852 94 D CB -0.130 40.740 40.800 0.115 0.000 0.947 94 D HN 0.157 nan 8.370 nan 0.000 0.494 95 L N 0.490 121.785 121.223 0.120 0.000 1.989 95 L HA -0.165 4.177 4.340 0.004 0.000 0.211 95 L C 2.093 178.962 176.870 -0.003 0.000 1.071 95 L CA 1.566 56.471 54.840 0.109 0.000 0.749 95 L CB -0.632 41.480 42.059 0.088 0.000 0.890 95 L HN -0.110 nan 8.230 nan 0.000 0.431 96 V N -0.302 119.600 119.914 -0.019 0.000 2.270 96 V HA -0.283 3.840 4.120 0.004 0.000 0.245 96 V C 2.559 178.565 176.094 -0.148 0.000 1.043 96 V CA 2.108 64.295 62.300 -0.188 0.000 1.014 96 V CB -0.520 31.008 31.823 -0.493 0.000 0.645 96 V HN 0.464 nan 8.190 nan 0.000 0.447 97 L N 0.092 121.301 121.223 -0.025 0.000 2.109 97 L HA -0.098 4.244 4.340 0.004 0.000 0.207 97 L C 2.375 179.261 176.870 0.028 0.000 1.086 97 L CA 1.132 55.987 54.840 0.025 0.000 0.760 97 L CB -0.729 41.394 42.059 0.107 0.000 0.910 97 L HN 0.368 nan 8.230 nan 0.000 0.437 98 N N 0.303 119.030 118.700 0.045 0.000 2.244 98 N HA -0.113 4.629 4.740 0.004 0.000 0.183 98 N C 1.954 177.437 175.510 -0.046 0.000 1.016 98 N CA 1.098 54.192 53.050 0.074 0.000 0.866 98 N CB -0.190 38.419 38.487 0.204 0.000 0.980 98 N HN 0.295 nan 8.380 nan 0.000 0.430 99 L N 0.176 121.259 121.223 -0.234 0.000 2.027 99 L HA -0.078 4.265 4.340 0.004 0.000 0.206 99 L C 2.089 178.854 176.870 -0.175 0.000 1.074 99 L CA 0.697 55.293 54.840 -0.407 0.000 0.745 99 L CB -0.316 41.406 42.059 -0.562 0.000 0.898 99 L HN -0.049 nan 8.230 nan 0.000 0.433 100 V N -0.061 119.801 119.914 -0.085 0.000 2.594 100 V HA -0.231 3.891 4.120 0.004 0.000 0.253 100 V C 1.664 177.789 176.094 0.052 0.000 1.069 100 V CA 1.457 63.774 62.300 0.027 0.000 1.082 100 V CB -0.585 31.277 31.823 0.065 0.000 0.680 100 V HN 0.497 nan 8.190 nan 0.000 0.469 101 N N -0.043 118.681 118.700 0.040 0.000 2.336 101 N HA 0.123 4.865 4.740 0.004 0.000 0.189 101 N C 0.299 175.850 175.510 0.069 0.000 1.113 101 N CA -0.022 53.071 53.050 0.071 0.000 0.858 101 N CB 0.493 39.029 38.487 0.082 0.000 0.970 101 N HN 0.345 nan 8.380 nan 0.000 0.471 102 L N 1.373 122.620 121.223 0.040 0.000 2.319 102 L HA 0.123 4.466 4.340 0.004 0.000 0.280 102 L C 0.960 177.862 176.870 0.053 0.000 1.099 102 L CA 0.280 55.155 54.840 0.058 0.000 0.828 102 L CB 0.854 42.929 42.059 0.027 0.000 1.150 102 L HN -0.145 nan 8.230 nan 0.000 0.442 103 D N 2.616 123.058 120.400 0.069 0.000 2.183 103 D HA -0.006 4.636 4.640 0.004 0.000 0.205 103 D C 0.253 176.572 176.300 0.032 0.000 0.962 103 D CA 0.940 54.974 54.000 0.057 0.000 0.849 103 D CB 0.231 41.070 40.800 0.065 0.000 0.978 103 D HN 0.497 nan 8.370 nan 0.000 0.488 104 K N 1.800 122.227 120.400 0.045 0.000 2.382 104 K HA 0.164 4.486 4.320 0.004 0.000 0.275 104 K C -2.354 174.268 176.600 0.037 0.000 1.009 104 K CA -1.286 55.026 56.287 0.040 0.000 0.970 104 K CB 0.610 33.152 32.500 0.070 0.000 0.934 104 K HN 0.029 nan 8.250 nan 0.000 0.479 105 P HA 0.086 nan 4.420 nan 0.000 0.275 105 P C -0.830 176.491 177.300 0.034 0.000 1.228 105 P CA -0.349 62.759 63.100 0.012 0.000 0.786 105 P CB 0.840 32.541 31.700 0.001 0.000 0.927 106 V N 3.042 122.963 119.914 0.013 0.000 2.531 106 V HA 0.294 4.416 4.120 0.004 0.000 0.301 106 V C 0.052 176.155 176.094 0.015 0.000 1.034 106 V CA -0.734 61.585 62.300 0.033 0.000 0.865 106 V CB 2.231 34.038 31.823 -0.027 0.000 0.995 106 V HN 0.238 nan 8.190 nan 0.000 0.424 107 V N 3.942 123.879 119.914 0.039 0.000 2.417 107 V HA 0.579 4.701 4.120 0.004 0.000 0.291 107 V C 0.251 176.378 176.094 0.056 0.000 1.024 107 V CA -0.424 61.892 62.300 0.028 0.000 0.861 107 V CB 2.015 33.853 31.823 0.025 0.000 0.985 107 V HN 0.996 nan 8.190 nan 0.000 0.436 108 S N 3.400 119.121 115.700 0.036 0.000 2.525 108 S HA 0.847 5.320 4.470 0.004 0.000 0.290 108 S C -0.210 174.430 174.600 0.068 0.000 1.152 108 S CA -0.448 57.803 58.200 0.084 0.000 1.072 108 S CB 1.877 65.070 63.200 -0.011 0.000 1.027 108 S HN 1.211 nan 8.310 nan 0.000 0.500 109 A N 3.635 126.546 122.820 0.152 0.000 2.328 109 A HA 0.648 4.970 4.320 0.004 0.000 0.318 109 A C -0.366 177.335 177.584 0.194 0.000 1.347 109 A CA -0.795 51.311 52.037 0.115 0.000 0.842 109 A CB -0.252 18.800 19.000 0.088 0.000 1.148 109 A HN 0.879 nan 8.150 nan 0.000 0.499 110 I N 2.945 123.572 120.570 0.094 0.000 2.328 110 I HA 0.374 4.547 4.170 0.004 0.000 0.287 110 I C 0.285 176.447 176.117 0.075 0.000 1.012 110 I CA -0.150 61.201 61.300 0.086 0.000 1.195 110 I CB 1.007 38.934 38.000 -0.121 0.000 1.350 110 I HN 0.600 nan 8.210 nan 0.000 0.464 111 R N 3.801 124.375 120.500 0.123 0.000 2.711 111 R HA 0.712 5.054 4.340 0.004 0.000 0.284 111 R C 0.600 176.946 176.300 0.077 0.000 0.968 111 R CA -0.343 55.799 56.100 0.071 0.000 0.924 111 R CB 1.952 32.285 30.300 0.055 0.000 1.162 111 R HN 0.801 nan 8.270 nan 0.000 0.465 112 G N 2.799 111.627 108.800 0.047 0.000 2.582 112 G HA2 -0.274 3.688 3.960 0.004 0.000 0.288 112 G HA3 -0.274 3.688 3.960 0.004 0.000 0.288 112 G C -2.294 172.640 174.900 0.056 0.000 1.247 112 G CA -0.566 44.561 45.100 0.045 0.000 0.972 112 G HN 0.485 nan 8.290 nan 0.000 0.557 113 P HA 0.504 nan 4.420 nan 0.000 0.275 113 P C -0.619 176.746 177.300 0.108 0.000 1.227 113 P CA 0.915 64.056 63.100 0.068 0.000 0.781 113 P CB 1.376 33.109 31.700 0.056 0.000 0.906 114 A N 3.310 126.180 122.820 0.085 0.000 2.457 114 A HA 0.579 4.901 4.320 0.004 0.000 0.283 114 A C -1.032 176.601 177.584 0.081 0.000 1.166 114 A CA -0.533 51.559 52.037 0.091 0.000 0.740 114 A CB 0.880 19.847 19.000 -0.054 0.000 1.181 114 A HN 0.279 nan 8.150 nan 0.000 0.446 115 V N 2.082 122.058 119.914 0.104 0.000 2.760 115 V HA 0.799 4.922 4.120 0.004 0.000 0.309 115 V C 1.108 177.257 176.094 0.092 0.000 1.077 115 V CA 0.363 62.715 62.300 0.087 0.000 0.910 115 V CB 1.070 32.926 31.823 0.055 0.000 1.008 115 V HN 2.174 nan 8.190 nan 0.000 0.424 116 G N 3.845 112.701 108.800 0.093 0.000 2.651 116 G HA2 -0.176 3.786 3.960 0.004 0.000 0.315 116 G HA3 -0.176 3.786 3.960 0.004 0.000 0.315 116 G C 1.265 176.286 174.900 0.200 0.000 1.258 116 G CA 0.845 46.003 45.100 0.097 0.000 1.002 116 G HN 1.786 nan 8.290 nan 0.000 0.551 117 A N -0.428 122.518 122.820 0.210 0.000 1.986 117 A HA 0.182 4.504 4.320 0.004 0.000 0.220 117 A C 2.843 180.547 177.584 0.198 0.000 1.171 117 A CA 2.829 55.018 52.037 0.254 0.000 0.640 117 A CB -1.029 18.150 19.000 0.299 0.000 0.811 117 A HN 2.129 nan 8.150 nan 0.000 0.451 118 G N -1.037 107.873 108.800 0.182 0.000 2.494 118 G HA2 0.077 4.040 3.960 0.004 0.000 0.216 118 G HA3 0.077 4.040 3.960 0.004 0.000 0.216 118 G C 1.341 176.378 174.900 0.228 0.000 1.140 118 G CA 0.789 46.042 45.100 0.254 0.000 0.801 118 G HN 0.439 nan 8.290 nan 0.000 0.536 119 L N 1.162 122.436 121.223 0.085 0.000 2.131 119 L HA 0.017 4.359 4.340 0.004 0.000 0.210 119 L C 2.812 179.527 176.870 -0.259 0.000 1.092 119 L CA 1.112 55.907 54.840 -0.074 0.000 0.759 119 L CB -0.373 41.714 42.059 0.046 0.000 0.903 119 L HN 0.066 nan 8.230 nan 0.000 0.435 120 V N -1.024 118.711 119.914 -0.298 0.000 2.250 120 V HA -0.369 3.754 4.120 0.004 0.000 0.250 120 V C 2.460 178.403 176.094 -0.252 0.000 1.060 120 V CA 2.095 64.120 62.300 -0.458 0.000 1.030 120 V CB -0.821 30.908 31.823 -0.157 0.000 0.643 120 V HN 0.361 nan 8.190 nan 0.000 0.445 121 V N 0.052 119.925 119.914 -0.068 0.000 2.358 121 V HA -0.197 3.925 4.120 0.004 0.000 0.246 121 V C 2.695 178.724 176.094 -0.109 0.000 1.047 121 V CA 1.738 64.034 62.300 -0.005 0.000 1.035 121 V CB -1.223 30.766 31.823 0.276 0.000 0.658 121 V HN 0.560 nan 8.190 nan 0.000 0.452 122 A N -0.081 122.540 122.820 -0.331 0.000 1.917 122 A HA -0.183 4.139 4.320 0.004 0.000 0.219 122 A C 2.195 179.580 177.584 -0.332 0.000 1.182 122 A CA 2.047 53.706 52.037 -0.631 0.000 0.633 122 A CB -0.469 17.909 19.000 -1.038 0.000 0.819 122 A HN 0.519 nan 8.150 nan 0.000 0.448 123 L N -1.418 119.650 121.223 -0.258 0.000 2.354 123 L HA 0.124 4.466 4.340 0.004 0.000 0.212 123 L C 2.030 178.834 176.870 -0.111 0.000 1.091 123 L CA 0.237 54.974 54.840 -0.171 0.000 0.828 123 L CB -0.199 41.804 42.059 -0.094 0.000 0.973 123 L HN 0.300 nan 8.230 nan 0.000 0.461 124 L N 0.203 121.348 121.223 -0.131 0.000 2.554 124 L HA 0.144 4.486 4.340 0.004 0.000 0.226 124 L C 1.394 178.202 176.870 -0.103 0.000 1.137 124 L CA -0.458 54.321 54.840 -0.101 0.000 0.863 124 L CB -0.313 41.646 42.059 -0.167 0.000 0.985 124 L HN 0.113 nan 8.230 nan 0.000 0.451 125 A N 0.393 123.139 122.820 -0.124 0.000 2.561 125 A HA -0.106 4.216 4.320 0.004 0.000 0.234 125 A C 1.054 178.601 177.584 -0.061 0.000 1.055 125 A CA 0.109 52.088 52.037 -0.098 0.000 0.756 125 A CB 0.094 19.051 19.000 -0.073 0.000 0.986 125 A HN 0.289 nan 8.150 nan 0.000 0.505 126 D N 0.808 121.177 120.400 -0.052 0.000 2.117 126 D HA -0.083 4.560 4.640 0.004 0.000 0.197 126 D C 0.319 176.590 176.300 -0.047 0.000 0.987 126 D CA 1.567 55.542 54.000 -0.042 0.000 0.829 126 D CB 0.039 40.816 40.800 -0.037 0.000 0.961 126 D HN 0.560 nan 8.370 nan 0.000 0.460 127 I N 0.884 121.429 120.570 -0.043 0.000 2.447 127 I HA 0.064 4.236 4.170 0.004 0.000 0.287 127 I C -0.528 175.559 176.117 -0.050 0.000 1.023 127 I CA -0.485 60.787 61.300 -0.046 0.000 1.083 127 I CB 2.043 40.022 38.000 -0.035 0.000 1.245 127 I HN -0.198 nan 8.210 nan 0.000 0.434 128 S N 5.726 121.385 115.700 -0.069 0.000 2.438 128 S HA 0.624 5.097 4.470 0.004 0.000 0.316 128 S C -0.564 173.991 174.600 -0.076 0.000 1.084 128 S CA -0.738 57.410 58.200 -0.086 0.000 1.107 128 S CB 1.551 64.674 63.200 -0.127 0.000 0.981 128 S HN 0.268 nan 8.310 nan 0.000 0.466 129 V N 2.884 122.765 119.914 -0.056 0.000 2.333 129 V HA 0.696 4.818 4.120 0.004 0.000 0.274 129 V C 0.403 176.470 176.094 -0.046 0.000 1.028 129 V CA -0.542 61.732 62.300 -0.042 0.000 0.851 129 V CB 0.534 32.346 31.823 -0.019 0.000 1.000 129 V HN 1.098 nan 8.190 nan 0.000 0.456 130 A N 3.737 126.522 122.820 -0.058 0.000 2.304 130 A HA 0.689 5.012 4.320 0.004 0.000 0.323 130 A C 0.358 177.920 177.584 -0.037 0.000 1.195 130 A CA -0.371 51.630 52.037 -0.059 0.000 0.826 130 A CB 1.242 20.191 19.000 -0.085 0.000 1.184 130 A HN 0.788 nan 8.150 nan 0.000 0.496 131 S N 1.748 117.436 115.700 -0.021 0.000 2.552 131 S HA 0.252 4.725 4.470 0.004 0.000 0.289 131 S C 1.538 176.124 174.600 -0.022 0.000 1.304 131 S CA 0.122 58.314 58.200 -0.014 0.000 1.063 131 S CB 0.446 63.646 63.200 -0.001 0.000 0.848 131 S HN 1.587 nan 8.310 nan 0.000 0.499 132 A N 3.681 126.490 122.820 -0.019 0.000 2.024 132 A HA -0.054 4.269 4.320 0.004 0.000 0.220 132 A C 1.998 179.572 177.584 -0.016 0.000 1.164 132 A CA 1.984 54.008 52.037 -0.021 0.000 0.643 132 A CB -1.041 17.950 19.000 -0.016 0.000 0.806 132 A HN 1.112 nan 8.150 nan 0.000 0.451 133 T N -2.928 111.621 114.554 -0.008 0.000 3.145 133 T HA 0.624 4.976 4.350 0.004 0.000 0.255 133 T C 0.612 175.313 174.700 0.002 0.000 1.039 133 T CA 0.268 62.368 62.100 -0.001 0.000 0.928 133 T CB -0.325 68.545 68.868 0.004 0.000 1.029 133 T HN 0.608 nan 8.240 nan 0.000 0.554 134 A N 1.768 124.585 122.820 -0.005 0.000 2.492 134 A HA 0.455 4.777 4.320 0.004 0.000 0.236 134 A C 0.166 177.749 177.584 -0.001 0.000 1.078 134 A CA -0.223 51.813 52.037 -0.002 0.000 0.773 134 A CB 0.173 19.162 19.000 -0.019 0.000 1.023 134 A HN 0.569 nan 8.150 nan 0.000 0.504 135 K N 1.261 121.668 120.400 0.012 0.000 2.521 135 K HA 0.482 4.805 4.320 0.004 0.000 0.248 135 K C -1.465 175.151 176.600 0.027 0.000 0.978 135 K CA 0.169 56.469 56.287 0.022 0.000 0.947 135 K CB 1.485 34.007 32.500 0.035 0.000 1.165 135 K HN 0.576 nan 8.250 nan 0.000 0.445 136 I N 4.907 125.487 120.570 0.015 0.000 2.321 136 I HA 0.389 4.562 4.170 0.004 0.000 0.291 136 I C -0.439 175.740 176.117 0.103 0.000 0.998 136 I CA -0.590 60.732 61.300 0.037 0.000 1.227 136 I CB 0.771 38.758 38.000 -0.022 0.000 1.368 136 I HN 0.426 nan 8.210 nan 0.000 0.466 137 I N 5.065 125.719 120.570 0.139 0.000 2.548 137 I HA 0.142 4.314 4.170 0.004 0.000 0.287 137 I C 0.407 176.623 176.117 0.165 0.000 1.103 137 I CA -0.398 60.994 61.300 0.154 0.000 1.049 137 I CB 2.130 40.190 38.000 0.101 0.000 1.232 137 I HN 0.513 nan 8.210 nan 0.000 0.429 138 D N 4.484 124.991 120.400 0.179 0.000 2.097 138 D HA -0.059 4.583 4.640 0.004 0.000 0.197 138 D C 1.759 178.072 176.300 0.023 0.000 0.984 138 D CA 2.259 56.345 54.000 0.143 0.000 0.826 138 D CB 0.248 41.025 40.800 -0.039 0.000 0.973 138 D HN 0.895 nan 8.370 nan 0.000 0.460 139 G N -1.320 107.476 108.800 -0.006 0.000 2.225 139 G HA2 -0.382 3.580 3.960 0.004 0.000 0.254 139 G HA3 -0.382 3.580 3.960 0.004 0.000 0.254 139 G C 0.851 175.673 174.900 -0.129 0.000 0.988 139 G CA 0.728 45.781 45.100 -0.077 0.000 0.625 139 G HN 0.485 nan 8.290 nan 0.000 0.527 140 H N 0.759 119.819 119.070 -0.016 0.000 2.326 140 H HA 0.035 4.594 4.556 0.005 0.000 0.301 140 H C 3.007 178.287 175.328 -0.080 0.000 1.081 140 H CA 2.780 58.800 56.048 -0.047 0.000 1.334 140 H CB -0.265 29.448 29.762 -0.082 0.000 1.385 140 H HN 0.572 nan 8.280 nan 0.000 0.504 141 T N -1.706 112.859 114.554 0.018 0.000 2.915 141 T HA -0.102 4.250 4.350 0.004 0.000 0.269 141 T C 2.143 176.816 174.700 -0.046 0.000 1.071 141 T CA 1.501 63.561 62.100 -0.068 0.000 1.132 141 T CB -0.345 68.467 68.868 -0.093 0.000 0.878 141 T HN 0.474 nan 8.240 nan 0.000 0.479 142 K N 1.001 121.418 120.400 0.028 0.000 2.155 142 K HA 0.343 4.666 4.320 0.004 0.000 0.203 142 K C 2.166 178.886 176.600 0.200 0.000 1.052 142 K CA 1.164 57.526 56.287 0.125 0.000 0.948 142 K CB -1.096 31.456 32.500 0.088 0.000 0.728 142 K HN 0.417 nan 8.250 nan 0.000 0.448 143 L N -0.672 120.617 121.223 0.110 0.000 2.141 143 L HA 0.219 4.561 4.340 0.004 0.000 0.209 143 L C 1.638 178.598 176.870 0.150 0.000 1.094 143 L CA 2.246 57.164 54.840 0.129 0.000 0.763 143 L CB 0.118 42.215 42.059 0.064 0.000 0.908 143 L HN 0.658 nan 8.230 nan 0.000 0.437 144 G N -1.271 107.529 108.800 -0.001 0.000 2.148 144 G HA2 -0.096 3.867 3.960 0.004 0.000 0.157 144 G HA3 -0.096 3.867 3.960 0.004 0.000 0.157 144 G C 0.033 174.778 174.900 -0.258 0.000 1.012 144 G CA 0.085 45.067 45.100 -0.197 0.000 0.677 144 G HN 0.860 nan 8.290 nan 0.000 0.506 145 V N -2.567 117.201 119.914 -0.243 0.000 3.074 145 V HA 0.986 5.108 4.120 0.004 0.000 0.314 145 V C 0.637 176.602 176.094 -0.215 0.000 1.117 145 V CA -0.592 61.506 62.300 -0.338 0.000 1.014 145 V CB 1.448 32.879 31.823 -0.653 0.000 1.057 145 V HN 1.789 nan 8.190 nan 0.000 0.438 146 A N 1.468 124.146 122.820 -0.237 0.000 2.466 146 A HA 0.671 4.994 4.320 0.004 0.000 0.238 146 A C 0.863 178.300 177.584 -0.246 0.000 1.074 146 A CA 0.151 52.071 52.037 -0.196 0.000 0.774 146 A CB 0.080 18.974 19.000 -0.177 0.000 1.015 146 A HN 2.367 nan 8.150 nan 0.000 0.498 147 A N 1.507 124.175 122.820 -0.253 0.000 2.906 147 A HA 0.475 4.798 4.320 0.004 0.000 0.289 147 A C 1.073 178.420 177.584 -0.395 0.000 1.675 147 A CA 0.245 52.029 52.037 -0.422 0.000 1.372 147 A CB -1.094 17.730 19.000 -0.294 0.000 1.091 147 A HN 1.508 nan 8.150 nan 0.000 0.579 148 G N 0.728 109.273 108.800 -0.426 0.000 3.324 148 G HA2 0.179 4.141 3.960 0.004 0.000 0.251 148 G HA3 0.179 4.141 3.960 0.004 0.000 0.251 148 G C 0.508 175.447 174.900 0.065 0.000 1.072 148 G CA 0.663 45.675 45.100 -0.147 0.000 0.787 148 G HN 0.702 nan 8.290 nan 0.000 0.537 149 D N -0.537 119.903 120.400 0.067 0.000 2.369 149 D HA 0.040 4.682 4.640 0.004 0.000 0.211 149 D C 1.313 177.925 176.300 0.519 0.000 1.077 149 D CA 0.580 54.817 54.000 0.395 0.000 0.842 149 D CB -0.153 40.895 40.800 0.414 0.000 0.947 149 D HN 0.491 nan 8.370 nan 0.000 0.509 150 H N -2.736 116.458 119.070 0.207 0.000 1.804 150 H HA 0.111 4.669 4.556 0.004 0.000 0.116 150 H C 1.242 176.564 175.328 -0.011 0.000 0.914 150 H CA 0.411 56.453 56.048 -0.009 0.000 0.419 150 H CB -0.830 28.909 29.762 -0.039 0.000 0.319 150 H HN 0.038 nan 8.280 nan 0.000 0.215 151 A N 2.199 124.464 122.820 -0.926 0.000 1.972 151 A HA 0.238 4.560 4.320 0.004 0.000 0.219 151 A C 2.501 179.888 177.584 -0.329 0.000 1.169 151 A CA 2.450 53.931 52.037 -0.926 0.000 0.635 151 A CB -0.922 17.276 19.000 -1.336 0.000 0.810 151 A HN 0.753 nan 8.150 nan 0.000 0.446 152 A N -0.926 121.796 122.820 -0.163 0.000 2.168 152 A HA 0.125 4.448 4.320 0.004 0.000 0.215 152 A C 1.935 179.560 177.584 0.067 0.000 1.152 152 A CA 1.053 53.080 52.037 -0.017 0.000 0.716 152 A CB -0.454 18.568 19.000 0.037 0.000 0.794 152 A HN 0.540 nan 8.150 nan 0.000 0.465 153 I N -0.832 119.758 120.570 0.032 0.000 3.059 153 I HA -0.157 4.015 4.170 0.004 0.000 0.270 153 I C 1.834 177.874 176.117 -0.127 0.000 1.238 153 I CA 1.372 62.665 61.300 -0.012 0.000 1.478 153 I CB 0.293 38.157 38.000 -0.226 0.000 1.097 153 I HN 0.670 nan 8.210 nan 0.000 0.455 154 C N -4.148 115.083 119.300 -0.115 0.000 3.774 154 C HA 0.185 4.648 4.460 0.004 0.000 0.575 154 C C 2.071 177.154 174.990 0.156 0.000 1.308 154 C CA -0.755 58.203 59.018 -0.100 0.000 2.576 154 C CB -1.123 26.333 27.740 -0.474 0.000 3.741 154 C HN 0.480 nan 8.230 nan 0.000 0.502 155 W N 2.962 124.201 121.300 -0.102 0.000 2.321 155 W HA 0.092 4.754 4.660 0.003 0.000 0.306 155 W C -0.660 175.845 176.519 -0.024 0.000 1.217 155 W CA 2.361 59.679 57.345 -0.046 0.000 1.257 155 W CB -2.077 27.353 29.460 -0.049 0.000 1.145 155 W HN 0.305 nan 8.180 nan 0.000 0.509 156 P HA -0.161 nan 4.420 nan 0.000 0.218 156 P C 1.662 178.986 177.300 0.039 0.000 1.148 156 P CA 1.320 64.462 63.100 0.070 0.000 0.822 156 P CB -0.173 31.514 31.700 -0.021 0.000 0.784 157 L N -2.025 119.228 121.223 0.051 0.000 2.591 157 L HA 0.124 4.466 4.340 0.004 0.000 0.228 157 L C 1.576 178.460 176.870 0.024 0.000 1.133 157 L CA 0.966 55.838 54.840 0.053 0.000 0.880 157 L CB -0.710 41.433 42.059 0.140 0.000 1.033 157 L HN -0.101 nan 8.230 nan 0.000 0.450 158 L N -2.166 119.064 121.223 0.011 0.000 2.433 158 L HA 0.113 4.455 4.340 0.004 0.000 0.200 158 L C 1.704 178.524 176.870 -0.084 0.000 1.059 158 L CA 0.771 55.571 54.840 -0.066 0.000 0.835 158 L CB 0.001 41.968 42.059 -0.153 0.000 1.076 158 L HN 0.138 nan 8.230 nan 0.000 0.481 159 V N -3.801 116.082 119.914 -0.052 0.000 3.477 159 V HA 0.615 4.737 4.120 0.004 0.000 0.297 159 V C 0.665 176.775 176.094 0.027 0.000 1.433 159 V CA 0.078 62.361 62.300 -0.028 0.000 1.052 159 V CB -0.287 31.516 31.823 -0.034 0.000 0.895 159 V HN 0.395 nan 8.190 nan 0.000 0.438 160 G N 0.662 109.483 108.800 0.036 0.000 2.758 160 G HA2 -0.216 3.746 3.960 0.004 0.000 0.686 160 G HA3 -0.216 3.746 3.960 0.004 0.000 0.686 160 G C -0.193 174.753 174.900 0.078 0.000 1.389 160 G CA 0.154 45.281 45.100 0.045 0.000 0.845 160 G HN 0.524 nan 8.290 nan 0.000 0.572 161 M N 1.612 121.250 119.600 0.063 0.000 2.229 161 M HA 0.232 4.714 4.480 0.004 0.000 0.264 161 M C 2.641 178.994 176.300 0.089 0.000 1.063 161 M CA 3.092 58.434 55.300 0.071 0.000 1.114 161 M CB -0.745 31.881 32.600 0.044 0.000 1.387 161 M HN 1.494 nan 8.290 nan 0.000 0.420 162 A N -0.103 122.763 122.820 0.076 0.000 1.898 162 A HA -0.122 4.200 4.320 0.004 0.000 0.216 162 A C 2.103 179.760 177.584 0.120 0.000 1.181 162 A CA 1.436 53.519 52.037 0.077 0.000 0.620 162 A CB -0.508 18.518 19.000 0.043 0.000 0.819 162 A HN 0.403 nan 8.150 nan 0.000 0.442 163 K N 0.017 120.502 120.400 0.142 0.000 2.097 163 K HA 0.016 4.339 4.320 0.004 0.000 0.205 163 K C 2.259 179.100 176.600 0.402 0.000 1.050 163 K CA 1.214 57.651 56.287 0.249 0.000 0.938 163 K CB -0.726 31.915 32.500 0.234 0.000 0.718 163 K HN 0.437 nan 8.250 nan 0.000 0.442 164 A N 2.011 125.032 122.820 0.335 0.000 1.877 164 A HA -0.183 4.139 4.320 0.004 0.000 0.216 164 A C 2.139 179.893 177.584 0.282 0.000 1.186 164 A CA 1.650 53.949 52.037 0.436 0.000 0.620 164 A CB -0.338 18.860 19.000 0.330 0.000 0.822 164 A HN 0.247 nan 8.150 nan 0.000 0.443 165 K N -1.886 118.614 120.400 0.167 0.000 2.057 165 K HA -0.150 4.173 4.320 0.004 0.000 0.207 165 K C 1.960 178.599 176.600 0.065 0.000 1.049 165 K CA 1.587 57.920 56.287 0.076 0.000 0.931 165 K CB -0.380 32.149 32.500 0.049 0.000 0.714 165 K HN 0.595 nan 8.250 nan 0.000 0.440 166 Y N 0.479 120.767 120.300 -0.020 0.000 2.081 166 Y HA -0.338 4.214 4.550 0.004 0.000 0.280 166 Y C 1.916 177.715 175.900 -0.168 0.000 1.163 166 Y CA 1.775 59.780 58.100 -0.158 0.000 1.135 166 Y CB -0.320 37.943 38.460 -0.328 0.000 0.970 166 Y HN 0.037 nan 8.280 nan 0.000 0.498 167 Y N -0.600 119.848 120.300 0.246 0.000 2.263 167 Y HA -0.135 4.417 4.550 0.004 0.000 0.292 167 Y C 2.278 178.184 175.900 0.009 0.000 1.130 167 Y CA 1.303 59.518 58.100 0.192 0.000 1.179 167 Y CB -0.495 38.234 38.460 0.448 0.000 0.998 167 Y HN 0.111 nan 8.280 nan 0.000 0.532 168 L N -0.999 120.253 121.223 0.049 0.000 2.109 168 L HA -0.156 4.186 4.340 0.004 0.000 0.207 168 L C 2.049 178.849 176.870 -0.117 0.000 1.086 168 L CA 0.931 55.677 54.840 -0.156 0.000 0.760 168 L CB -0.515 41.363 42.059 -0.302 0.000 0.910 168 L HN 0.233 nan 8.230 nan 0.000 0.437 169 L N -0.600 120.554 121.223 -0.115 0.000 2.072 169 L HA -0.117 4.225 4.340 0.004 0.000 0.205 169 L C 2.752 179.536 176.870 -0.143 0.000 1.079 169 L CA 1.782 56.546 54.840 -0.128 0.000 0.752 169 L CB -0.878 41.106 42.059 -0.126 0.000 0.906 169 L HN 0.409 nan 8.230 nan 0.000 0.436 170 T N -4.863 109.564 114.554 -0.213 0.000 3.054 170 T HA -0.081 4.271 4.350 0.004 0.000 0.259 170 T C 1.282 175.926 174.700 -0.094 0.000 1.092 170 T CA 0.469 62.440 62.100 -0.214 0.000 1.121 170 T CB -0.483 68.127 68.868 -0.429 0.000 0.912 170 T HN 0.371 nan 8.240 nan 0.000 0.489 171 C N 2.060 121.339 119.300 -0.036 0.000 4.331 171 C HA -0.141 4.322 4.460 0.004 0.000 0.293 171 C C 0.581 175.629 174.990 0.097 0.000 1.436 171 C CA 0.349 59.398 59.018 0.052 0.000 1.993 171 C CB -2.883 24.877 27.740 0.034 0.000 1.266 171 C HN 0.849 nan 8.230 nan 0.000 0.795 172 E N 0.827 121.088 120.200 0.102 0.000 2.452 172 E HA 0.137 4.489 4.350 0.004 0.000 0.261 172 E C 0.553 177.335 176.600 0.303 0.000 0.987 172 E CA 0.411 56.923 56.400 0.187 0.000 0.926 172 E CB 0.684 30.509 29.700 0.208 0.000 0.934 172 E HN 0.526 nan 8.360 nan 0.000 0.452 173 T N 4.396 119.077 114.554 0.213 0.000 2.916 173 T HA 0.149 4.501 4.350 0.004 0.000 0.303 173 T C -0.238 174.567 174.700 0.174 0.000 1.025 173 T CA -0.316 61.885 62.100 0.169 0.000 1.142 173 T CB 0.380 69.314 68.868 0.109 0.000 0.947 173 T HN 0.280 nan 8.240 nan 0.000 0.544 174 L N 4.321 125.575 121.223 0.051 0.000 2.287 174 L HA 0.454 4.797 4.340 0.004 0.000 0.287 174 L C 0.503 177.335 176.870 -0.064 0.000 1.022 174 L CA -0.302 54.471 54.840 -0.111 0.000 0.814 174 L CB 1.031 42.869 42.059 -0.369 0.000 1.217 174 L HN 0.772 nan 8.230 nan 0.000 0.420 175 S N 2.644 118.319 115.700 -0.041 0.000 2.593 175 S HA 0.354 4.826 4.470 0.004 0.000 0.269 175 S C 1.331 175.890 174.600 -0.069 0.000 1.334 175 S CA -0.114 58.066 58.200 -0.034 0.000 1.015 175 S CB 1.102 64.294 63.200 -0.012 0.000 0.912 175 S HN 0.868 nan 8.310 nan 0.000 0.541 176 G N 0.310 109.076 108.800 -0.057 0.000 2.440 176 G HA2 -0.235 3.727 3.960 0.004 0.000 0.218 176 G HA3 -0.235 3.727 3.960 0.004 0.000 0.218 176 G C 1.198 176.054 174.900 -0.072 0.000 1.154 176 G CA 0.941 45.998 45.100 -0.072 0.000 0.767 176 G HN 0.911 nan 8.290 nan 0.000 0.552 177 E N 0.141 120.310 120.200 -0.051 0.000 2.051 177 E HA -0.196 4.156 4.350 0.004 0.000 0.192 177 E C 2.312 178.878 176.600 -0.056 0.000 0.991 177 E CA 1.455 57.827 56.400 -0.045 0.000 0.799 177 E CB -0.128 29.556 29.700 -0.028 0.000 0.748 177 E HN 0.427 nan 8.360 nan 0.000 0.449 178 E N 0.293 120.458 120.200 -0.058 0.000 2.150 178 E HA -0.095 4.258 4.350 0.004 0.000 0.193 178 E C 1.692 178.225 176.600 -0.111 0.000 0.985 178 E CA 1.269 57.632 56.400 -0.062 0.000 0.814 178 E CB -0.271 29.406 29.700 -0.039 0.000 0.752 178 E HN 0.347 nan 8.360 nan 0.000 0.466 179 A N 1.089 123.818 122.820 -0.153 0.000 1.908 179 A HA -0.220 4.102 4.320 0.004 0.000 0.218 179 A C 2.215 179.700 177.584 -0.165 0.000 1.181 179 A CA 1.793 53.707 52.037 -0.205 0.000 0.627 179 A CB -0.661 18.206 19.000 -0.222 0.000 0.818 179 A HN 0.340 nan 8.150 nan 0.000 0.445 180 E N 0.187 120.314 120.200 -0.123 0.000 2.107 180 E HA -0.199 4.154 4.350 0.004 0.000 0.191 180 E C 2.218 178.766 176.600 -0.087 0.000 0.982 180 E CA 1.124 57.462 56.400 -0.103 0.000 0.809 180 E CB -0.303 29.349 29.700 -0.081 0.000 0.756 180 E HN 0.640 nan 8.360 nan 0.000 0.459 181 R N 0.933 121.389 120.500 -0.074 0.000 2.105 181 R HA -0.118 4.224 4.340 0.004 0.000 0.239 181 R C 2.564 178.830 176.300 -0.058 0.000 1.135 181 R CA 1.835 57.902 56.100 -0.056 0.000 0.967 181 R CB -0.455 29.820 30.300 -0.041 0.000 0.861 181 R HN 0.359 nan 8.270 nan 0.000 0.442 182 I N -3.787 116.740 120.570 -0.072 0.000 3.793 182 I HA 0.370 4.542 4.170 0.004 0.000 0.315 182 I C 0.874 176.937 176.117 -0.090 0.000 1.275 182 I CA 0.643 61.905 61.300 -0.063 0.000 1.214 182 I CB 0.682 38.660 38.000 -0.038 0.000 1.018 182 I HN 0.300 nan 8.210 nan 0.000 0.439 183 G N 1.899 110.631 108.800 -0.114 0.000 2.141 183 G HA2 -0.275 3.688 3.960 0.004 0.000 0.231 183 G HA3 -0.275 3.688 3.960 0.004 0.000 0.231 183 G C 0.518 175.315 174.900 -0.172 0.000 0.984 183 G CA 0.325 45.351 45.100 -0.124 0.000 0.660 183 G HN 0.381 nan 8.290 nan 0.000 0.525 184 L N 0.514 121.597 121.223 -0.234 0.000 2.156 184 L HA 0.421 4.764 4.340 0.004 0.000 0.208 184 L C 1.603 178.310 176.870 -0.271 0.000 1.095 184 L CA 2.192 56.827 54.840 -0.342 0.000 0.770 184 L CB 0.140 41.897 42.059 -0.504 0.000 0.914 184 L HN 0.850 nan 8.230 nan 0.000 0.439 185 V N -5.662 114.127 119.914 -0.208 0.000 3.046 185 V HA 0.485 4.607 4.120 0.004 0.000 0.316 185 V C 0.979 176.998 176.094 -0.126 0.000 1.104 185 V CA -0.188 62.013 62.300 -0.165 0.000 1.006 185 V CB 1.358 33.085 31.823 -0.159 0.000 1.058 185 V HN 0.005 nan 8.190 nan 0.000 0.440 186 S N 0.553 116.190 115.700 -0.105 0.000 2.371 186 S HA 0.083 4.555 4.470 0.004 0.000 0.224 186 S C 0.802 175.358 174.600 -0.074 0.000 1.029 186 S CA 1.553 59.702 58.200 -0.086 0.000 0.978 186 S CB -0.114 63.042 63.200 -0.073 0.000 0.833 186 S HN 1.089 nan 8.310 nan 0.000 0.466 187 T N -0.028 114.483 114.554 -0.071 0.000 2.840 187 T HA 0.480 4.833 4.350 0.004 0.000 0.317 187 T C -1.797 172.869 174.700 -0.057 0.000 1.401 187 T CA -0.706 61.360 62.100 -0.058 0.000 1.028 187 T CB 1.343 70.183 68.868 -0.046 0.000 1.317 187 T HN 0.400 nan 8.240 nan 0.000 0.495 188 C N 3.307 122.578 119.300 -0.048 0.000 2.547 188 C HA 1.000 5.462 4.460 0.004 0.000 0.313 188 C C -0.496 174.475 174.990 -0.031 0.000 1.191 188 C CA -0.453 58.539 59.018 -0.043 0.000 1.474 188 C CB 0.174 27.884 27.740 -0.049 0.000 2.081 188 C HN 1.006 nan 8.230 nan 0.000 0.476 189 V N -0.282 119.617 119.914 -0.025 0.000 3.181 189 V HA 0.664 4.786 4.120 0.004 0.000 0.308 189 V C -0.749 175.337 176.094 -0.014 0.000 1.214 189 V CA -0.440 61.849 62.300 -0.018 0.000 1.053 189 V CB 1.469 33.284 31.823 -0.014 0.000 1.069 189 V HN 0.889 nan 8.190 nan 0.000 0.441 190 D N 1.048 121.442 120.400 -0.010 0.000 2.400 190 D HA 0.082 4.724 4.640 0.004 0.000 0.238 190 D C 0.777 177.075 176.300 -0.004 0.000 1.157 190 D CA 0.836 54.832 54.000 -0.006 0.000 0.889 190 D CB 1.102 41.899 40.800 -0.005 0.000 1.199 190 D HN 0.982 nan 8.370 nan 0.000 0.436 191 D N 0.472 120.872 120.400 -0.001 0.000 2.149 191 D HA -0.229 4.414 4.640 0.004 0.000 0.194 191 D C 1.110 177.413 176.300 0.004 0.000 1.001 191 D CA 1.637 55.639 54.000 0.003 0.000 0.849 191 D CB 0.121 40.924 40.800 0.005 0.000 0.939 191 D HN 0.468 nan 8.370 nan 0.000 0.449 192 D N -0.679 119.722 120.400 0.002 0.000 2.363 192 D HA -0.107 4.535 4.640 0.004 0.000 0.220 192 D C 1.127 177.428 176.300 0.001 0.000 0.994 192 D CA 0.552 54.553 54.000 0.002 0.000 0.890 192 D CB -0.222 40.578 40.800 0.001 0.000 0.906 192 D HN 0.266 nan 8.370 nan 0.000 0.530 193 E N -0.110 120.090 120.200 0.000 0.000 2.481 193 E HA 0.098 4.451 4.350 0.004 0.000 0.198 193 E C 2.049 178.650 176.600 0.001 0.000 1.027 193 E CA -0.044 56.356 56.400 -0.000 0.000 0.900 193 E CB 0.708 30.406 29.700 -0.003 0.000 0.993 193 E HN 0.184 nan 8.360 nan 0.000 0.482 194 V N 1.177 121.093 119.914 0.003 0.000 2.261 194 V HA -0.230 3.892 4.120 0.004 0.000 0.246 194 V C 2.307 178.407 176.094 0.011 0.000 1.047 194 V CA 1.461 63.765 62.300 0.007 0.000 1.015 194 V CB -0.385 31.446 31.823 0.013 0.000 0.642 194 V HN 0.206 nan 8.190 nan 0.000 0.446 195 L N 0.535 121.765 121.223 0.013 0.000 2.109 195 L HA 0.034 4.376 4.340 0.004 0.000 0.207 195 L C -0.222 176.654 176.870 0.010 0.000 1.086 195 L CA 2.089 56.937 54.840 0.013 0.000 0.760 195 L CB -1.659 40.406 42.059 0.010 0.000 0.910 195 L HN 0.242 nan 8.230 nan 0.000 0.437 196 P HA -0.117 nan 4.420 nan 0.000 0.215 196 P C 1.556 178.859 177.300 0.006 0.000 1.153 196 P CA 1.813 64.917 63.100 0.006 0.000 0.853 196 P CB -0.081 31.622 31.700 0.004 0.000 0.788 197 T N -0.695 113.861 114.554 0.003 0.000 2.737 197 T HA -0.091 4.261 4.350 0.004 0.000 0.265 197 T C 1.904 176.606 174.700 0.003 0.000 1.038 197 T CA 1.570 63.670 62.100 0.000 0.000 1.144 197 T CB -0.983 67.882 68.868 -0.005 0.000 0.866 197 T HN 0.019 nan 8.240 nan 0.000 0.434 198 A N 1.316 124.140 122.820 0.007 0.000 1.940 198 A HA -0.144 4.179 4.320 0.004 0.000 0.219 198 A C 2.526 180.119 177.584 0.016 0.000 1.176 198 A CA 2.124 54.167 52.037 0.012 0.000 0.631 198 A CB -1.244 17.769 19.000 0.022 0.000 0.814 198 A HN 0.482 nan 8.150 nan 0.000 0.446 199 T N -0.418 114.146 114.554 0.016 0.000 2.777 199 T HA -0.122 4.231 4.350 0.004 0.000 0.266 199 T C 2.060 176.774 174.700 0.024 0.000 1.040 199 T CA 1.445 63.558 62.100 0.021 0.000 1.141 199 T CB -0.223 68.656 68.868 0.019 0.000 0.868 199 T HN 0.517 nan 8.240 nan 0.000 0.444 200 R N 0.520 121.030 120.500 0.017 0.000 2.081 200 R HA 0.038 4.381 4.340 0.004 0.000 0.235 200 R C 2.490 178.794 176.300 0.008 0.000 1.131 200 R CA 1.060 57.168 56.100 0.014 0.000 0.960 200 R CB -0.616 29.687 30.300 0.006 0.000 0.856 200 R HN 0.356 nan 8.270 nan 0.000 0.436 201 L N 0.176 121.402 121.223 0.004 0.000 2.046 201 L HA -0.171 4.172 4.340 0.004 0.000 0.208 201 L C 2.732 179.604 176.870 0.004 0.000 1.077 201 L CA 1.321 56.160 54.840 -0.002 0.000 0.747 201 L CB -0.606 41.450 42.059 -0.006 0.000 0.896 201 L HN 0.244 nan 8.230 nan 0.000 0.432 202 A N -0.079 122.750 122.820 0.015 0.000 1.877 202 A HA -0.229 4.094 4.320 0.004 0.000 0.216 202 A C 2.171 179.773 177.584 0.031 0.000 1.186 202 A CA 1.770 53.821 52.037 0.024 0.000 0.620 202 A CB -0.470 18.549 19.000 0.033 0.000 0.822 202 A HN 0.460 nan 8.150 nan 0.000 0.443 203 E N -0.163 120.062 120.200 0.041 0.000 2.106 203 E HA -0.167 4.186 4.350 0.004 0.000 0.192 203 E C 1.736 178.335 176.600 -0.002 0.000 0.984 203 E CA 1.059 57.495 56.400 0.062 0.000 0.806 203 E CB -0.193 29.572 29.700 0.108 0.000 0.750 203 E HN 0.545 nan 8.360 nan 0.000 0.458 204 N N 0.830 119.522 118.700 -0.014 0.000 2.142 204 N HA -0.115 4.628 4.740 0.004 0.000 0.186 204 N C 1.919 177.408 175.510 -0.035 0.000 1.023 204 N CA 0.809 53.837 53.050 -0.036 0.000 0.852 204 N CB -0.241 38.228 38.487 -0.029 0.000 0.998 204 N HN 0.148 nan 8.380 nan 0.000 0.424 205 L N 0.544 121.756 121.223 -0.019 0.000 2.046 205 L HA -0.096 4.246 4.340 0.004 0.000 0.208 205 L C 2.310 179.169 176.870 -0.019 0.000 1.077 205 L CA 1.189 56.018 54.840 -0.019 0.000 0.747 205 L CB -0.497 41.556 42.059 -0.009 0.000 0.896 205 L HN 0.120 nan 8.230 nan 0.000 0.432 206 A N -0.730 122.088 122.820 -0.003 0.000 2.015 206 A HA -0.193 4.129 4.320 0.004 0.000 0.219 206 A C 2.092 179.665 177.584 -0.019 0.000 1.163 206 A CA 1.283 53.327 52.037 0.012 0.000 0.646 206 A CB -0.286 18.756 19.000 0.069 0.000 0.806 206 A HN 0.522 nan 8.150 nan 0.000 0.448 207 Q N -0.550 119.209 119.800 -0.069 0.000 2.319 207 Q HA 0.190 4.532 4.340 0.004 0.000 0.202 207 Q C 1.090 177.041 176.000 -0.081 0.000 0.896 207 Q CA 0.046 55.780 55.803 -0.116 0.000 0.942 207 Q CB 0.417 29.021 28.738 -0.223 0.000 1.083 207 Q HN 0.615 nan 8.270 nan 0.000 0.510 208 G N 0.590 109.354 108.800 -0.060 0.000 2.510 208 G HA2 0.484 4.447 3.960 0.004 0.000 0.280 208 G HA3 0.484 4.447 3.960 0.004 0.000 0.280 208 G C -0.769 174.098 174.900 -0.055 0.000 1.386 208 G CA -0.425 44.643 45.100 -0.053 0.000 1.047 208 G HN 0.225 nan 8.290 nan 0.000 0.527 209 A N -0.475 122.312 122.820 -0.054 0.000 2.376 209 A HA 0.384 4.707 4.320 0.004 0.000 0.298 209 A C 1.346 178.871 177.584 -0.099 0.000 1.271 209 A CA -0.278 51.720 52.037 -0.066 0.000 0.926 209 A CB 0.485 19.455 19.000 -0.050 0.000 1.141 209 A HN 0.518 nan 8.150 nan 0.000 0.539 210 Q N 2.095 121.822 119.800 -0.122 0.000 2.046 210 Q HA -0.139 4.204 4.340 0.004 0.000 0.200 210 Q C 1.189 177.032 176.000 -0.260 0.000 0.975 210 Q CA 1.639 57.352 55.803 -0.150 0.000 0.836 210 Q CB -0.232 28.429 28.738 -0.129 0.000 0.896 210 Q HN 0.838 nan 8.270 nan 0.000 0.428 211 N N 0.973 119.437 118.700 -0.393 0.000 2.188 211 N HA -0.087 4.656 4.740 0.004 0.000 0.184 211 N C 1.680 176.817 175.510 -0.621 0.000 1.018 211 N CA 1.332 53.889 53.050 -0.821 0.000 0.858 211 N CB -0.367 37.404 38.487 -1.193 0.000 0.989 211 N HN 0.252 nan 8.380 nan 0.000 0.426 212 A N 1.286 123.956 122.820 -0.250 0.000 1.883 212 A HA -0.115 4.208 4.320 0.004 0.000 0.217 212 A C 2.338 179.920 177.584 -0.003 0.000 1.186 212 A CA 1.088 53.116 52.037 -0.015 0.000 0.624 212 A CB -0.754 18.249 19.000 0.005 0.000 0.822 212 A HN 0.222 nan 8.150 nan 0.000 0.444 213 I N -0.990 119.542 120.570 -0.063 0.000 2.142 213 I HA -0.282 3.891 4.170 0.004 0.000 0.240 213 I C 2.837 178.936 176.117 -0.031 0.000 1.078 213 I CA 1.620 62.896 61.300 -0.040 0.000 1.343 213 I CB -0.353 37.616 38.000 -0.053 0.000 1.046 213 I HN 0.298 nan 8.210 nan 0.000 0.405 214 R N -0.328 120.118 120.500 -0.091 0.000 2.081 214 R HA -0.179 4.163 4.340 0.004 0.000 0.235 214 R C 2.127 178.471 176.300 0.074 0.000 1.131 214 R CA 1.445 57.508 56.100 -0.062 0.000 0.960 214 R CB -0.335 29.873 30.300 -0.155 0.000 0.856 214 R HN 0.391 nan 8.270 nan 0.000 0.436 215 W N 0.827 122.116 121.300 -0.018 0.000 2.402 215 W HA -0.013 4.649 4.660 0.004 0.000 0.286 215 W C 2.129 178.620 176.519 -0.045 0.000 1.221 215 W CA 0.722 58.050 57.345 -0.028 0.000 1.257 215 W CB -1.039 28.412 29.460 -0.015 0.000 1.120 215 W HN 0.079 nan 8.180 nan 0.000 0.551 216 T N 1.048 115.708 114.554 0.177 0.000 2.674 216 T HA -0.211 4.141 4.350 0.004 0.000 0.265 216 T C 1.807 176.520 174.700 0.022 0.000 1.039 216 T CA 2.393 64.538 62.100 0.074 0.000 1.150 216 T CB -0.174 68.721 68.868 0.046 0.000 0.864 216 T HN 0.263 nan 8.240 nan 0.000 0.427 217 K N 1.502 121.910 120.400 0.014 0.000 2.148 217 K HA -0.023 4.299 4.320 0.004 0.000 0.204 217 K C 2.367 178.952 176.600 -0.024 0.000 1.050 217 K CA 1.057 57.333 56.287 -0.018 0.000 0.942 217 K CB -0.171 32.318 32.500 -0.019 0.000 0.724 217 K HN 0.157 nan 8.250 nan 0.000 0.446 218 R N 1.242 121.747 120.500 0.007 0.000 2.073 218 R HA -0.083 4.259 4.340 0.004 0.000 0.234 218 R C 1.938 178.116 176.300 -0.203 0.000 1.134 218 R CA 2.003 58.086 56.100 -0.029 0.000 0.952 218 R CB -0.238 30.099 30.300 0.062 0.000 0.850 218 R HN 0.236 nan 8.270 nan 0.000 0.433 219 S N 0.951 116.535 115.700 -0.194 0.000 2.368 219 S HA -0.083 4.390 4.470 0.004 0.000 0.224 219 S C 1.887 176.394 174.600 -0.155 0.000 1.029 219 S CA 1.213 59.214 58.200 -0.331 0.000 0.988 219 S CB -0.191 62.943 63.200 -0.110 0.000 0.838 219 S HN 0.279 nan 8.310 nan 0.000 0.462 220 L N 1.726 122.921 121.223 -0.045 0.000 2.083 220 L HA -0.127 4.216 4.340 0.004 0.000 0.209 220 L C 1.958 178.840 176.870 0.020 0.000 1.083 220 L CA 0.862 55.703 54.840 0.002 0.000 0.752 220 L CB -0.671 41.311 42.059 -0.129 0.000 0.899 220 L HN 0.232 nan 8.230 nan 0.000 0.433 221 N N -0.640 118.034 118.700 -0.042 0.000 2.453 221 N HA -0.150 4.592 4.740 0.004 0.000 0.183 221 N C 1.599 177.221 175.510 0.187 0.000 1.041 221 N CA 0.832 53.894 53.050 0.020 0.000 0.900 221 N CB -0.344 38.175 38.487 0.054 0.000 0.961 221 N HN 0.515 nan 8.380 nan 0.000 0.443 222 H N -1.761 117.394 119.070 0.141 0.000 2.426 222 H HA -0.154 4.404 4.556 0.004 0.000 0.298 222 H C 1.256 176.662 175.328 0.129 0.000 1.107 222 H CA 1.113 57.218 56.048 0.096 0.000 1.298 222 H CB 0.014 29.785 29.762 0.016 0.000 1.377 222 H HN 0.323 nan 8.280 nan 0.000 0.519 223 W N 0.105 121.483 121.300 0.131 0.000 2.335 223 W HA -0.214 4.448 4.660 0.004 0.000 0.311 223 W C 1.986 178.705 176.519 0.334 0.000 1.213 223 W CA 0.892 58.331 57.345 0.156 0.000 1.274 223 W CB -0.804 28.673 29.460 0.029 0.000 1.148 223 W HN 0.229 nan 8.180 nan 0.000 0.498 224 Y N 0.123 120.666 120.300 0.406 0.000 2.200 224 Y HA -0.125 4.428 4.550 0.004 0.000 0.290 224 Y C 2.356 178.403 175.900 0.244 0.000 1.137 224 Y CA 0.925 59.209 58.100 0.307 0.000 1.163 224 Y CB -1.348 37.215 38.460 0.172 0.000 0.988 224 Y HN -0.029 nan 8.280 nan 0.000 0.518 225 R N -0.944 119.763 120.500 0.344 0.000 2.127 225 R HA -0.179 4.163 4.340 0.004 0.000 0.238 225 R C 1.969 178.325 176.300 0.093 0.000 1.134 225 R CA 1.445 57.664 56.100 0.197 0.000 0.975 225 R CB -0.275 30.128 30.300 0.172 0.000 0.865 225 R HN 0.225 nan 8.270 nan 0.000 0.447 226 M N -0.562 119.054 119.600 0.028 0.000 2.460 226 M HA -0.060 4.422 4.480 0.004 0.000 0.263 226 M C 0.805 176.814 176.300 -0.486 0.000 1.071 226 M CA 1.312 56.459 55.300 -0.255 0.000 1.096 226 M CB -0.216 32.151 32.600 -0.388 0.000 1.408 226 M HN 0.050 nan 8.290 nan 0.000 0.463 227 F N -0.934 119.099 119.950 0.138 0.000 2.639 227 F HA 0.300 4.830 4.527 0.004 0.000 0.300 227 F C 2.014 177.911 175.800 0.162 0.000 1.109 227 F CA -0.326 57.758 58.000 0.141 0.000 1.335 227 F CB -0.788 38.310 39.000 0.164 0.000 1.014 227 F HN 0.128 nan 8.300 nan 0.000 0.537 228 G N 1.584 110.508 108.800 0.207 0.000 2.446 228 G HA2 -0.202 3.761 3.960 0.004 0.000 0.217 228 G HA3 -0.202 3.761 3.960 0.004 0.000 0.217 228 G C -0.641 174.393 174.900 0.222 0.000 1.168 228 G CA 0.799 46.046 45.100 0.245 0.000 0.771 228 G HN 0.219 nan 8.290 nan 0.000 0.551 229 P HA -0.018 nan 4.420 nan 0.000 0.217 229 P C 2.063 179.415 177.300 0.087 0.000 1.150 229 P CA 1.504 64.647 63.100 0.072 0.000 0.832 229 P CB -0.186 31.529 31.700 0.025 0.000 0.787 230 T N -0.485 114.162 114.554 0.154 0.000 2.684 230 T HA -0.199 4.154 4.350 0.004 0.000 0.267 230 T C 1.442 176.237 174.700 0.159 0.000 1.036 230 T CA 1.313 63.518 62.100 0.175 0.000 1.148 230 T CB -1.055 67.994 68.868 0.302 0.000 0.863 230 T HN 0.057 nan 8.240 nan 0.000 0.436 231 F N 2.148 122.149 119.950 0.084 0.000 2.095 231 F HA -0.096 4.433 4.527 0.004 0.000 0.298 231 F C 2.205 178.024 175.800 0.031 0.000 1.104 231 F CA 1.452 59.478 58.000 0.044 0.000 1.232 231 F CB -0.451 38.581 39.000 0.053 0.000 0.987 231 F HN 0.197 nan 8.300 nan 0.000 0.475 232 E N -0.334 119.671 120.200 -0.326 0.000 2.106 232 E HA -0.191 4.161 4.350 0.004 0.000 0.192 232 E C 2.265 178.705 176.600 -0.266 0.000 0.984 232 E CA 1.804 57.946 56.400 -0.430 0.000 0.806 232 E CB -0.395 29.203 29.700 -0.170 0.000 0.750 232 E HN 0.625 nan 8.360 nan 0.000 0.458 233 T N -0.274 114.198 114.554 -0.136 0.000 2.708 233 T HA -0.209 4.144 4.350 0.004 0.000 0.266 233 T C 2.215 176.851 174.700 -0.106 0.000 1.037 233 T CA 1.727 63.775 62.100 -0.087 0.000 1.146 233 T CB -0.523 68.325 68.868 -0.033 0.000 0.865 233 T HN 0.188 nan 8.240 nan 0.000 0.435 234 S N 1.934 117.560 115.700 -0.123 0.000 2.383 234 S HA -0.079 4.393 4.470 0.004 0.000 0.229 234 S C 2.057 176.578 174.600 -0.132 0.000 1.030 234 S CA 1.197 59.327 58.200 -0.116 0.000 1.002 234 S CB -0.943 62.208 63.200 -0.082 0.000 0.829 234 S HN 0.408 nan 8.310 nan 0.000 0.467 235 L N 2.531 123.609 121.223 -0.241 0.000 2.027 235 L HA 0.205 4.548 4.340 0.004 0.000 0.206 235 L C 2.546 179.438 176.870 0.035 0.000 1.074 235 L CA 2.011 56.769 54.840 -0.138 0.000 0.745 235 L CB -1.383 40.411 42.059 -0.442 0.000 0.898 235 L HN 0.387 nan 8.230 nan 0.000 0.433 236 G N -0.326 108.441 108.800 -0.055 0.000 2.440 236 G HA2 -0.253 3.709 3.960 0.004 0.000 0.218 236 G HA3 -0.253 3.709 3.960 0.004 0.000 0.218 236 G C 1.579 176.508 174.900 0.048 0.000 1.154 236 G CA 1.248 46.354 45.100 0.011 0.000 0.767 236 G HN 0.444 nan 8.290 nan 0.000 0.552 237 L N 0.048 121.267 121.223 -0.008 0.000 2.056 237 L HA -0.007 4.336 4.340 0.004 0.000 0.207 237 L C 2.730 179.560 176.870 -0.067 0.000 1.078 237 L CA 1.386 56.204 54.840 -0.037 0.000 0.749 237 L CB -0.443 41.579 42.059 -0.063 0.000 0.901 237 L HN 0.362 nan 8.230 nan 0.000 0.433 238 E N 0.482 120.644 120.200 -0.064 0.000 2.070 238 E HA -0.259 4.093 4.350 0.004 0.000 0.197 238 E C 2.115 178.565 176.600 -0.250 0.000 1.004 238 E CA 1.732 58.023 56.400 -0.182 0.000 0.805 238 E CB -0.097 29.535 29.700 -0.113 0.000 0.744 238 E HN 0.377 nan 8.360 nan 0.000 0.451 239 F N 0.437 120.387 119.950 -0.000 0.000 2.367 239 F HA 0.030 4.560 4.527 0.004 0.000 0.298 239 F C 2.089 177.946 175.800 0.095 0.000 1.094 239 F CA 0.525 58.628 58.000 0.172 0.000 1.409 239 F CB -0.051 39.039 39.000 0.149 0.000 1.064 239 F HN 0.033 nan 8.300 nan 0.000 0.528 240 L N -0.592 120.707 121.223 0.128 0.000 2.187 240 L HA -0.167 4.175 4.340 0.004 0.000 0.213 240 L C 2.647 179.504 176.870 -0.022 0.000 1.100 240 L CA 1.316 56.190 54.840 0.057 0.000 0.765 240 L CB -1.158 40.918 42.059 0.028 0.000 0.904 240 L HN 0.232 nan 8.230 nan 0.000 0.437 241 G N -0.904 107.806 108.800 -0.150 0.000 2.471 241 G HA2 -0.237 3.725 3.960 0.004 0.000 0.219 241 G HA3 -0.237 3.725 3.960 0.004 0.000 0.219 241 G C 1.218 175.949 174.900 -0.282 0.000 1.125 241 G CA 0.130 45.072 45.100 -0.263 0.000 0.775 241 G HN 0.240 nan 8.290 nan 0.000 0.548 242 F N 1.553 121.443 119.950 -0.100 0.000 2.604 242 F HA 0.076 4.605 4.527 0.003 0.000 0.298 242 F C 2.528 178.314 175.800 -0.023 0.000 1.131 242 F CA 1.320 59.266 58.000 -0.090 0.000 1.457 242 F CB 0.010 38.917 39.000 -0.156 0.000 1.095 242 F HN 0.135 nan 8.300 nan 0.000 0.574 243 T N -3.021 111.612 114.554 0.130 0.000 3.134 243 T HA 0.435 4.788 4.350 0.004 0.000 0.260 243 T C 0.938 175.673 174.700 0.058 0.000 1.027 243 T CA 0.033 62.195 62.100 0.104 0.000 0.913 243 T CB -0.248 68.688 68.868 0.113 0.000 1.046 243 T HN 0.100 nan 8.240 nan 0.000 0.553 244 G N 2.212 111.026 108.800 0.023 0.000 2.522 244 G HA2 0.532 4.494 3.960 0.004 0.000 0.304 244 G HA3 0.532 4.494 3.960 0.004 0.000 0.304 244 G C -1.469 173.442 174.900 0.019 0.000 1.210 244 G CA -1.680 43.423 45.100 0.005 0.000 0.960 244 G HN 0.003 nan 8.290 nan 0.000 0.497 245 P HA -0.003 nan 4.420 nan 0.000 0.222 245 P C 0.638 177.980 177.300 0.071 0.000 1.153 245 P CA 0.751 63.876 63.100 0.042 0.000 0.798 245 P CB 0.427 32.150 31.700 0.037 0.000 0.796 246 D N 0.149 120.584 120.400 0.057 0.000 2.117 246 D HA -0.115 4.527 4.640 0.004 0.000 0.197 246 D C 2.055 178.483 176.300 0.213 0.000 0.987 246 D CA 0.817 54.904 54.000 0.145 0.000 0.829 246 D CB -1.010 39.736 40.800 -0.090 0.000 0.961 246 D HN -0.028 nan 8.370 nan 0.000 0.460 247 V N 0.799 120.761 119.914 0.080 0.000 2.490 247 V HA -0.257 3.866 4.120 0.004 0.000 0.250 247 V C 2.095 178.262 176.094 0.122 0.000 1.061 247 V CA 1.738 64.095 62.300 0.095 0.000 1.064 247 V CB -0.237 31.604 31.823 0.031 0.000 0.670 247 V HN 0.184 nan 8.190 nan 0.000 0.461 248 Q N -0.501 119.358 119.800 0.098 0.000 2.084 248 Q HA -0.257 4.085 4.340 0.004 0.000 0.202 248 Q C 2.204 178.227 176.000 0.039 0.000 0.978 248 Q CA 1.914 57.756 55.803 0.065 0.000 0.844 248 Q CB -0.151 28.617 28.738 0.050 0.000 0.898 248 Q HN 0.712 nan 8.270 nan 0.000 0.426 249 E N 0.463 120.698 120.200 0.058 0.000 2.072 249 E HA -0.115 4.237 4.350 0.004 0.000 0.191 249 E C 1.926 178.484 176.600 -0.069 0.000 0.985 249 E CA 1.615 58.000 56.400 -0.025 0.000 0.801 249 E CB -0.589 29.085 29.700 -0.044 0.000 0.750 249 E HN 0.314 nan 8.360 nan 0.000 0.452 250 G N 0.681 109.529 108.800 0.080 0.000 2.408 250 G HA2 -0.217 3.745 3.960 0.004 0.000 0.217 250 G HA3 -0.217 3.745 3.960 0.004 0.000 0.217 250 G C 1.509 176.430 174.900 0.035 0.000 1.150 250 G CA 0.903 46.054 45.100 0.085 0.000 0.776 250 G HN 0.351 nan 8.290 nan 0.000 0.542 251 L N 1.342 122.592 121.223 0.044 0.000 2.056 251 L HA 0.226 4.568 4.340 0.004 0.000 0.207 251 L C 3.056 179.851 176.870 -0.126 0.000 1.078 251 L CA 2.062 56.901 54.840 -0.003 0.000 0.749 251 L CB -0.778 41.300 42.059 0.031 0.000 0.901 251 L HN 0.220 nan 8.230 nan 0.000 0.433 252 A N -0.319 122.439 122.820 -0.105 0.000 1.908 252 A HA -0.169 4.153 4.320 0.004 0.000 0.218 252 A C 2.465 179.957 177.584 -0.153 0.000 1.181 252 A CA 2.053 54.007 52.037 -0.138 0.000 0.627 252 A CB -1.259 17.682 19.000 -0.098 0.000 0.818 252 A HN 0.587 nan 8.150 nan 0.000 0.445 253 A N -1.187 121.552 122.820 -0.134 0.000 1.902 253 A HA -0.074 4.248 4.320 0.004 0.000 0.217 253 A C 2.214 179.738 177.584 -0.099 0.000 1.181 253 A CA 2.615 54.575 52.037 -0.127 0.000 0.623 253 A CB -1.553 17.350 19.000 -0.162 0.000 0.818 253 A HN 1.057 nan 8.150 nan 0.000 0.443 254 H N -0.930 118.090 119.070 -0.083 0.000 2.353 254 H HA -0.036 4.522 4.556 0.004 0.000 0.300 254 H C 2.304 177.549 175.328 -0.137 0.000 1.090 254 H CA 1.657 57.693 56.048 -0.019 0.000 1.327 254 H CB -0.485 29.361 29.762 0.140 0.000 1.383 254 H HN 0.575 nan 8.280 nan 0.000 0.508 255 R N -0.040 120.191 120.500 -0.447 0.000 2.096 255 R HA -0.097 4.246 4.340 0.004 0.000 0.235 255 R C 2.063 178.239 176.300 -0.207 0.000 1.127 255 R CA 1.546 57.315 56.100 -0.550 0.000 0.968 255 R CB -0.049 29.894 30.300 -0.596 0.000 0.861 255 R HN 0.671 nan 8.270 nan 0.000 0.440 256 Q N 0.164 119.872 119.800 -0.153 0.000 2.280 256 Q HA 0.088 4.431 4.340 0.004 0.000 0.202 256 Q C 0.066 176.035 176.000 -0.053 0.000 0.903 256 Q CA 0.381 56.130 55.803 -0.090 0.000 0.948 256 Q CB 0.843 29.527 28.738 -0.090 0.000 1.058 256 Q HN 0.272 nan 8.270 nan 0.000 0.493 257 K N 1.144 121.523 120.400 -0.035 0.000 3.156 257 K HA -0.257 4.065 4.320 0.004 0.000 0.266 257 K C -0.320 176.270 176.600 -0.017 0.000 0.966 257 K CA 1.741 58.025 56.287 -0.005 0.000 0.719 257 K CB -2.556 29.951 32.500 0.011 0.000 1.333 257 K HN 0.672 nan 8.250 nan 0.000 0.468 258 R N -2.052 118.428 120.500 -0.034 0.000 2.774 258 R HA 0.791 5.133 4.340 0.004 0.000 0.272 258 R C -2.983 173.282 176.300 -0.059 0.000 1.000 258 R CA -1.922 54.152 56.100 -0.043 0.000 0.906 258 R CB 0.991 31.258 30.300 -0.055 0.000 1.227 258 R HN 0.026 nan 8.270 nan 0.000 0.468 259 P HA 0.079 nan 4.420 nan 0.000 0.268 259 P C -0.644 176.564 177.300 -0.153 0.000 1.204 259 P CA -0.009 63.042 63.100 -0.082 0.000 0.768 259 P CB 0.781 32.444 31.700 -0.062 0.000 0.842 260 A N 3.051 125.731 122.820 -0.233 0.000 2.445 260 A HA 0.498 4.820 4.320 0.004 0.000 0.242 260 A C 0.784 178.095 177.584 -0.456 0.000 1.075 260 A CA -0.025 51.724 52.037 -0.481 0.000 0.777 260 A CB -0.178 18.287 19.000 -0.892 0.000 1.013 260 A HN 0.606 nan 8.150 nan 0.000 0.493 261 R N 2.254 122.475 120.500 -0.465 0.000 2.477 261 R HA 0.565 4.908 4.340 0.004 0.000 0.285 261 R C -0.725 175.431 176.300 -0.241 0.000 1.415 261 R CA -0.514 55.429 56.100 -0.262 0.000 1.446 261 R CB -0.378 29.837 30.300 -0.142 0.000 1.110 261 R HN 0.611 nan 8.270 nan 0.000 0.590 262 F N 0.000 119.938 119.950 -0.021 0.000 2.286 262 F HA 0.000 4.530 4.527 0.005 0.000 0.279 262 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 262 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 262 F HN 0.000 nan 8.300 nan 0.000 0.574