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 1ua3_1_A DATA FIRST_RESID 1 DATA SEQUENCE QYAPQTQSGR TSIVHLFEWR WVDIALEcER YLGPKGFGGV QVSPPNENIV DATA SEQUENCE VTNPSRPWWE RYQPVSYKLc TRSGNENEFR DMVTRcNNVG VRIYVDAVIN DATA SEQUENCE HMCGSGAAAG TGTTcGSYCN PGNREFPAVP YSAWDFNDGK cKTASGGIES DATA SEQUENCE YNDPYQVRDc QLVGLLDLAL EKDYVRSMIA DYLNKLIDIG VAGFRIDASK DATA SEQUENCE HMWPGDIKAV LDKLHNLNTN WFPAGSRPFI FQEVIDLGGE AIKSSEYFGN DATA SEQUENCE GRVTEFKYGA KLGTVVRKWS GEKMSYLKNW GEGWGFMPSD RALVFVDNHD DATA SEQUENCE NQRGHGAGGS SILTFWDARL YKIAVGFMLA HPYGFTRVMS SYRWARNFVN DATA SEQUENCE GEDVNDWIGP PNNNGVIKEV TINADTTcGN DWVcEHRWRE IRNMVWFRNV DATA SEQUENCE VDGQPFANWW DNGSNQVAFG RGNRGFIVFN NDDWQLSSTL QTGLPGGTYc DATA SEQUENCE DVISGDKVGN ScTGIKVYVS SDGTAQFSIS NSAEDPFIAI HAESKL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.930 176.000 -0.116 0.000 1.003 1 Q CA 0.000 55.654 55.803 -0.249 0.000 1.022 1 Q CB 0.000 28.479 28.738 -0.432 0.000 1.108 2 Y N -0.139 120.259 120.300 0.163 0.000 2.436 2 Y HA 0.547 5.099 4.550 0.003 0.000 0.288 2 Y C 1.237 177.181 175.900 0.073 0.000 1.112 2 Y CA 0.570 58.770 58.100 0.167 0.000 1.220 2 Y CB 0.292 38.785 38.460 0.054 0.000 1.073 2 Y HN 0.571 nan 8.280 nan 0.000 0.552 3 A N 2.959 125.837 122.820 0.098 0.000 2.454 3 A HA 0.166 4.488 4.320 0.003 0.000 0.260 3 A C -1.371 175.907 177.584 -0.509 0.000 1.106 3 A CA -1.132 50.809 52.037 -0.161 0.000 0.780 3 A CB -0.018 18.939 19.000 -0.072 0.000 1.044 3 A HN 0.116 nan 8.150 nan 0.000 0.498 4 P HA -0.164 nan 4.420 nan 0.000 0.222 4 P C -0.023 176.936 177.300 -0.569 0.000 1.147 4 P CA 0.805 62.842 63.100 -1.772 0.000 0.790 4 P CB 0.073 30.558 31.700 -2.024 0.000 0.780 5 Q N -0.975 118.667 119.800 -0.263 0.000 2.481 5 Q HA -0.141 4.201 4.340 0.003 0.000 0.258 5 Q C 0.272 176.367 176.000 0.159 0.000 0.961 5 Q CA 1.384 57.202 55.803 0.024 0.000 1.121 5 Q CB -3.232 25.539 28.738 0.055 0.000 1.503 5 Q HN 0.497 nan 8.270 nan 0.000 0.544 6 T N -2.752 111.834 114.554 0.055 0.000 2.856 6 T HA 0.244 4.596 4.350 0.003 0.000 0.306 6 T C 0.565 175.300 174.700 0.058 0.000 1.062 6 T CA -0.414 61.750 62.100 0.107 0.000 1.083 6 T CB 1.286 70.219 68.868 0.108 0.000 0.984 6 T HN 0.259 nan 8.240 nan 0.000 0.542 7 Q N 0.884 120.701 119.800 0.030 0.000 2.333 7 Q HA 0.083 4.425 4.340 0.003 0.000 0.299 7 Q C 0.392 176.382 176.000 -0.015 0.000 1.067 7 Q CA -0.041 55.758 55.803 -0.007 0.000 0.943 7 Q CB 0.364 29.086 28.738 -0.028 0.000 1.233 7 Q HN 0.840 nan 8.270 nan 0.000 0.401 8 S N 2.017 117.703 115.700 -0.023 0.000 2.563 8 S HA 0.207 4.679 4.470 0.003 0.000 0.294 8 S C 0.996 175.560 174.600 -0.060 0.000 1.279 8 S CA 0.962 59.142 58.200 -0.034 0.000 1.069 8 S CB -0.196 62.986 63.200 -0.031 0.000 0.828 8 S HN 0.962 nan 8.310 nan 0.000 0.497 9 G N 4.674 113.432 108.800 -0.070 0.000 2.199 9 G HA2 -0.235 3.727 3.960 0.003 0.000 0.254 9 G HA3 -0.235 3.727 3.960 0.003 0.000 0.254 9 G C 0.059 174.868 174.900 -0.152 0.000 0.982 9 G CA 0.167 45.196 45.100 -0.118 0.000 0.632 9 G HN 0.771 nan 8.290 nan 0.000 0.529 10 R N 0.664 121.105 120.500 -0.099 0.000 2.229 10 R HA 0.526 4.867 4.340 0.003 0.000 0.328 10 R C 1.157 177.444 176.300 -0.022 0.000 1.009 10 R CA 0.413 56.457 56.100 -0.094 0.000 0.864 10 R CB 0.842 31.119 30.300 -0.038 0.000 1.085 10 R HN 0.340 nan 8.270 nan 0.000 0.453 11 T N -2.626 111.872 114.554 -0.094 0.000 3.043 11 T HA 0.218 4.569 4.350 0.003 0.000 0.272 11 T C 0.382 174.827 174.700 -0.426 0.000 0.990 11 T CA -0.273 61.764 62.100 -0.105 0.000 0.897 11 T CB 0.520 69.299 68.868 -0.149 0.000 1.111 11 T HN 0.266 nan 8.240 nan 0.000 0.529 12 S N 1.304 116.810 115.700 -0.325 0.000 2.599 12 S HA 0.809 5.281 4.470 0.003 0.000 0.287 12 S C -0.617 173.934 174.600 -0.081 0.000 1.105 12 S CA -1.048 56.889 58.200 -0.439 0.000 0.899 12 S CB 1.735 64.730 63.200 -0.341 0.000 1.100 12 S HN 0.581 nan 8.310 nan 0.000 0.482 13 I N -1.028 119.516 120.570 -0.044 0.000 2.910 13 I HA 0.921 5.093 4.170 0.003 0.000 0.310 13 I C -0.949 175.246 176.117 0.131 0.000 1.043 13 I CA -1.071 60.314 61.300 0.141 0.000 1.053 13 I CB 1.723 39.810 38.000 0.145 0.000 1.242 13 I HN 0.423 nan 8.210 nan 0.000 0.452 14 V N 2.588 122.600 119.914 0.164 0.000 2.656 14 V HA 0.394 4.515 4.120 0.003 0.000 0.307 14 V C -1.019 175.113 176.094 0.063 0.000 1.051 14 V CA -0.392 61.962 62.300 0.090 0.000 0.893 14 V CB 1.560 33.375 31.823 -0.013 0.000 0.999 14 V HN 0.862 nan 8.190 nan 0.000 0.426 15 H N 6.842 125.884 119.070 -0.047 0.000 3.004 15 H HA 0.371 4.929 4.556 0.003 0.000 0.267 15 H C -0.277 174.978 175.328 -0.122 0.000 1.165 15 H CA -0.366 55.671 56.048 -0.018 0.000 1.450 15 H CB 0.302 30.079 29.762 0.025 0.000 1.488 15 H HN 0.608 nan 8.280 nan 0.000 0.478 16 L N 7.716 128.849 121.223 -0.150 0.000 2.399 16 L HA 0.117 4.458 4.340 0.003 0.000 0.257 16 L C 0.279 177.017 176.870 -0.220 0.000 1.236 16 L CA -0.393 54.045 54.840 -0.669 0.000 1.144 16 L CB -0.643 40.753 42.059 -1.105 0.000 1.379 16 L HN 0.512 nan 8.230 nan 0.000 0.414 17 F N 4.167 123.901 119.950 -0.360 0.000 2.541 17 F HA 0.015 4.544 4.527 0.003 0.000 0.378 17 F C 1.149 177.168 175.800 0.366 0.000 1.068 17 F CA 0.036 57.870 58.000 -0.276 0.000 1.199 17 F CB 0.262 38.981 39.000 -0.469 0.000 1.091 17 F HN 0.505 nan 8.300 nan 0.000 0.555 18 E N 2.791 123.033 120.200 0.070 0.000 3.370 18 E HA -0.285 4.067 4.350 0.003 0.000 0.291 18 E C -0.754 175.988 176.600 0.237 0.000 0.916 18 E CA 0.813 57.242 56.400 0.048 0.000 0.981 18 E CB -1.531 28.064 29.700 -0.174 0.000 1.498 18 E HN 0.633 nan 8.360 nan 0.000 0.452 19 W N 1.806 123.060 121.300 -0.078 0.000 2.181 19 W HA 0.152 4.815 4.660 0.004 0.000 0.335 19 W C 1.496 177.869 176.519 -0.243 0.000 1.310 19 W CA 0.036 57.215 57.345 -0.277 0.000 1.226 19 W CB 0.213 29.515 29.460 -0.263 0.000 1.155 19 W HN -0.085 nan 8.180 nan 0.000 0.565 20 R N 2.130 122.548 120.500 -0.138 0.000 2.641 20 R HA 0.045 4.387 4.340 0.003 0.000 0.269 20 R C 1.058 177.387 176.300 0.049 0.000 1.074 20 R CA -0.268 55.686 56.100 -0.243 0.000 1.133 20 R CB 0.484 30.662 30.300 -0.203 0.000 1.029 20 R HN 0.699 nan 8.270 nan 0.000 0.488 21 W N 0.680 122.030 121.300 0.084 0.000 2.338 21 W HA -0.211 4.451 4.660 0.003 0.000 0.304 21 W C 1.939 178.472 176.519 0.025 0.000 1.212 21 W CA 0.136 57.520 57.345 0.064 0.000 1.264 21 W CB -0.230 29.282 29.460 0.087 0.000 1.142 21 W HN 0.433 nan 8.180 nan 0.000 0.512 22 V N 0.886 120.936 119.914 0.227 0.000 2.515 22 V HA -0.231 3.891 4.120 0.003 0.000 0.250 22 V C 1.696 177.841 176.094 0.085 0.000 1.058 22 V CA 2.202 64.576 62.300 0.124 0.000 1.064 22 V CB -0.471 31.394 31.823 0.070 0.000 0.675 22 V HN 0.053 nan 8.190 nan 0.000 0.461 23 D N 0.001 120.438 120.400 0.061 0.000 2.149 23 D HA -0.074 4.568 4.640 0.003 0.000 0.201 23 D C 2.080 178.504 176.300 0.207 0.000 0.972 23 D CA 1.660 55.679 54.000 0.032 0.000 0.835 23 D CB -0.041 40.645 40.800 -0.190 0.000 0.966 23 D HN 0.488 nan 8.370 nan 0.000 0.476 24 I N 1.446 122.186 120.570 0.283 0.000 2.226 24 I HA -0.243 3.929 4.170 0.003 0.000 0.245 24 I C 2.586 178.765 176.117 0.103 0.000 1.100 24 I CA 0.841 62.277 61.300 0.226 0.000 1.374 24 I CB -0.243 37.887 38.000 0.217 0.000 1.057 24 I HN -0.095 nan 8.210 nan 0.000 0.413 25 A N 1.201 124.072 122.820 0.084 0.000 1.873 25 A HA -0.212 4.110 4.320 0.003 0.000 0.218 25 A C 2.310 179.919 177.584 0.041 0.000 1.193 25 A CA 1.655 53.708 52.037 0.027 0.000 0.629 25 A CB -0.976 18.040 19.000 0.027 0.000 0.826 25 A HN 0.381 nan 8.150 nan 0.000 0.447 26 L N -1.182 120.079 121.223 0.064 0.000 2.046 26 L HA -0.203 4.139 4.340 0.003 0.000 0.208 26 L C 2.690 179.615 176.870 0.092 0.000 1.077 26 L CA 1.788 56.666 54.840 0.065 0.000 0.747 26 L CB -0.445 41.646 42.059 0.053 0.000 0.896 26 L HN 0.494 nan 8.230 nan 0.000 0.432 27 E N -0.328 119.951 120.200 0.131 0.000 2.110 27 E HA -0.212 4.140 4.350 0.003 0.000 0.193 27 E C 2.254 178.928 176.600 0.122 0.000 0.988 27 E CA 1.552 58.053 56.400 0.168 0.000 0.804 27 E CB -0.268 29.567 29.700 0.225 0.000 0.745 27 E HN 0.436 nan 8.360 nan 0.000 0.458 28 c N 0.548 119.182 118.600 0.056 0.000 2.398 28 c HA -0.145 4.427 4.570 0.003 0.000 0.276 28 c C 2.442 176.558 174.090 0.043 0.000 1.222 28 c CA 1.338 57.681 56.329 0.023 0.000 1.746 28 c CB -0.953 41.541 42.510 -0.027 0.000 2.039 28 c HN 0.546 nan 8.230 nan 0.000 0.470 29 E N 0.134 120.362 120.200 0.047 0.000 2.072 29 E HA -0.151 4.201 4.350 0.003 0.000 0.190 29 E C 2.400 179.042 176.600 0.071 0.000 0.982 29 E CA 0.901 57.329 56.400 0.047 0.000 0.803 29 E CB -0.171 29.552 29.700 0.038 0.000 0.755 29 E HN 0.695 nan 8.360 nan 0.000 0.453 30 R N -1.045 119.517 120.500 0.103 0.000 2.246 30 R HA -0.000 4.342 4.340 0.003 0.000 0.199 30 R C 1.131 177.549 176.300 0.196 0.000 0.984 30 R CA 0.919 57.094 56.100 0.126 0.000 1.015 30 R CB 0.130 30.503 30.300 0.121 0.000 0.930 30 R HN 0.264 nan 8.270 nan 0.000 0.475 31 Y N -0.133 120.195 120.300 0.047 0.000 3.260 31 Y HA 0.243 4.796 4.550 0.004 0.000 0.202 31 Y C 1.655 177.596 175.900 0.069 0.000 0.962 31 Y CA -0.259 57.873 58.100 0.052 0.000 1.582 31 Y CB 0.156 38.635 38.460 0.030 0.000 1.478 31 Y HN -0.150 nan 8.280 nan 0.000 0.384 32 L N 0.467 121.709 121.223 0.033 0.000 2.056 32 L HA -0.038 4.304 4.340 0.003 0.000 0.207 32 L C 2.508 179.425 176.870 0.079 0.000 1.078 32 L CA 1.586 56.401 54.840 -0.042 0.000 0.749 32 L CB -1.022 41.015 42.059 -0.037 0.000 0.901 32 L HN 0.499 nan 8.230 nan 0.000 0.433 33 G N 0.805 109.638 108.800 0.054 0.000 2.511 33 G HA2 -0.205 3.757 3.960 0.003 0.000 0.216 33 G HA3 -0.205 3.757 3.960 0.003 0.000 0.216 33 G C -0.630 174.320 174.900 0.083 0.000 1.218 33 G CA 0.856 45.993 45.100 0.062 0.000 0.788 33 G HN 0.304 nan 8.290 nan 0.000 0.560 34 P HA -0.029 nan 4.420 nan 0.000 0.218 34 P C 1.472 178.857 177.300 0.141 0.000 1.148 34 P CA 1.155 64.300 63.100 0.076 0.000 0.822 34 P CB 0.136 31.853 31.700 0.028 0.000 0.784 35 K N -1.578 118.870 120.400 0.081 0.000 2.410 35 K HA 0.291 4.613 4.320 0.003 0.000 0.200 35 K C 1.158 178.036 176.600 0.463 0.000 1.023 35 K CA 0.505 56.912 56.287 0.199 0.000 1.149 35 K CB -0.509 31.894 32.500 -0.162 0.000 0.859 35 K HN 0.186 nan 8.250 nan 0.000 0.514 36 G N 1.532 110.534 108.800 0.337 0.000 2.143 36 G HA2 -0.268 3.694 3.960 0.003 0.000 0.248 36 G HA3 -0.268 3.694 3.960 0.003 0.000 0.248 36 G C -0.133 174.781 174.900 0.023 0.000 0.991 36 G CA -0.357 44.804 45.100 0.102 0.000 0.689 36 G HN 0.201 nan 8.290 nan 0.000 0.522 37 F N 0.587 120.550 119.950 0.021 0.000 2.471 37 F HA 0.479 5.008 4.527 0.003 0.000 0.353 37 F C 1.853 177.669 175.800 0.026 0.000 1.113 37 F CA 1.015 59.032 58.000 0.029 0.000 1.262 37 F CB 1.243 40.276 39.000 0.054 0.000 1.146 37 F HN -0.001 nan 8.300 nan 0.000 0.578 38 G N 1.389 110.297 108.800 0.181 0.000 2.430 38 G HA2 0.390 4.352 3.960 0.003 0.000 0.216 38 G HA3 0.390 4.352 3.960 0.003 0.000 0.216 38 G C 0.502 175.550 174.900 0.246 0.000 1.146 38 G CA 0.681 45.890 45.100 0.181 0.000 0.793 38 G HN 1.060 nan 8.290 nan 0.000 0.537 39 G N -2.203 106.774 108.800 0.295 0.000 2.320 39 G HA2 0.427 4.389 3.960 0.003 0.000 0.296 39 G HA3 0.427 4.389 3.960 0.003 0.000 0.296 39 G C -2.202 172.862 174.900 0.274 0.000 1.306 39 G CA -0.244 45.043 45.100 0.313 0.000 0.836 39 G HN 0.516 nan 8.290 nan 0.000 0.517 40 V N 0.675 120.738 119.914 0.249 0.000 2.577 40 V HA 0.515 4.637 4.120 0.003 0.000 0.303 40 V C 0.056 176.317 176.094 0.280 0.000 1.042 40 V CA -0.611 61.781 62.300 0.152 0.000 0.872 40 V CB 1.576 33.398 31.823 -0.002 0.000 0.998 40 V HN 0.862 nan 8.190 nan 0.000 0.423 41 Q N 3.632 123.600 119.800 0.279 0.000 2.295 41 Q HA 0.505 4.847 4.340 0.003 0.000 0.259 41 Q C -0.475 175.718 176.000 0.321 0.000 0.976 41 Q CA -0.352 55.629 55.803 0.297 0.000 0.923 41 Q CB 1.542 30.387 28.738 0.179 0.000 1.185 41 Q HN 0.797 nan 8.270 nan 0.000 0.410 42 V N 1.376 121.471 119.914 0.302 0.000 2.716 42 V HA 0.538 4.660 4.120 0.003 0.000 0.304 42 V C 0.156 176.537 176.094 0.478 0.000 1.053 42 V CA -0.866 61.679 62.300 0.409 0.000 0.984 42 V CB 1.667 33.688 31.823 0.330 0.000 1.021 42 V HN 0.766 nan 8.190 nan 0.000 0.467 43 S N 3.393 119.443 115.700 0.584 0.000 2.576 43 S HA 0.273 4.745 4.470 0.003 0.000 0.272 43 S C -2.332 172.525 174.600 0.429 0.000 1.352 43 S CA -0.212 58.282 58.200 0.490 0.000 1.021 43 S CB 0.032 63.468 63.200 0.394 0.000 0.887 43 S HN 0.860 nan 8.310 nan 0.000 0.542 44 P HA 0.054 nan 4.420 nan 0.000 0.258 44 P C -1.959 175.514 177.300 0.289 0.000 1.172 44 P CA -0.692 62.516 63.100 0.179 0.000 0.762 44 P CB 0.019 31.689 31.700 -0.050 0.000 0.764 45 P HA -0.015 nan 4.420 nan 0.000 0.261 45 P C -0.247 177.177 177.300 0.206 0.000 1.268 45 P CA 0.477 63.802 63.100 0.374 0.000 0.833 45 P CB 0.237 31.920 31.700 -0.030 0.000 1.231 46 N N 0.291 119.085 118.700 0.155 0.000 2.492 46 N HA 0.081 4.823 4.740 0.003 0.000 0.289 46 N C -0.305 175.207 175.510 0.003 0.000 1.133 46 N CA -0.503 52.571 53.050 0.041 0.000 0.961 46 N CB 1.558 39.983 38.487 -0.103 0.000 1.186 46 N HN -0.070 nan 8.380 nan 0.000 0.493 47 E N 0.499 120.679 120.200 -0.034 0.000 2.452 47 E HA -0.072 4.279 4.350 0.003 0.000 0.261 47 E C -0.384 176.191 176.600 -0.041 0.000 0.987 47 E CA -0.035 56.350 56.400 -0.025 0.000 0.926 47 E CB 0.338 30.020 29.700 -0.031 0.000 0.934 47 E HN 0.725 nan 8.360 nan 0.000 0.452 48 N N 4.305 122.999 118.700 -0.011 0.000 2.453 48 N HA 0.282 5.024 4.740 0.003 0.000 0.290 48 N C -0.438 175.083 175.510 0.017 0.000 1.250 48 N CA -0.783 52.269 53.050 0.004 0.000 0.815 48 N CB 0.980 39.475 38.487 0.013 0.000 1.381 48 N HN 0.433 nan 8.380 nan 0.000 0.510 49 I N 0.983 121.576 120.570 0.040 0.000 2.634 49 I HA 0.046 4.218 4.170 0.003 0.000 0.284 49 I C -0.195 175.927 176.117 0.008 0.000 1.124 49 I CA -0.573 60.746 61.300 0.032 0.000 1.417 49 I CB 0.858 38.893 38.000 0.057 0.000 1.396 49 I HN 0.234 nan 8.210 nan 0.000 0.571 50 V N 7.979 127.886 119.914 -0.012 0.000 2.488 50 V HA 0.121 4.242 4.120 0.003 0.000 0.277 50 V C 0.020 176.086 176.094 -0.046 0.000 1.046 50 V CA -0.346 61.933 62.300 -0.035 0.000 0.986 50 V CB 1.105 32.907 31.823 -0.036 0.000 0.989 50 V HN 0.404 nan 8.190 nan 0.000 0.475 51 V N 5.088 124.950 119.914 -0.087 0.000 2.370 51 V HA 0.298 4.419 4.120 0.003 0.000 0.283 51 V C 1.031 177.035 176.094 -0.149 0.000 1.023 51 V CA 0.199 62.428 62.300 -0.118 0.000 0.857 51 V CB 1.513 33.209 31.823 -0.211 0.000 0.985 51 V HN 1.059 nan 8.190 nan 0.000 0.443 52 T N 0.188 114.671 114.554 -0.117 0.000 3.014 52 T HA 0.135 4.487 4.350 0.003 0.000 0.250 52 T C 0.591 175.200 174.700 -0.151 0.000 1.060 52 T CA 0.079 62.110 62.100 -0.115 0.000 1.040 52 T CB -0.059 68.763 68.868 -0.076 0.000 0.971 52 T HN 0.465 nan 8.240 nan 0.000 0.497 53 N N 2.972 121.575 118.700 -0.162 0.000 2.573 53 N HA 0.421 5.163 4.740 0.003 0.000 0.262 53 N C -2.797 172.574 175.510 -0.232 0.000 1.029 53 N CA -1.776 51.156 53.050 -0.197 0.000 0.882 53 N CB 1.654 40.068 38.487 -0.121 0.000 1.204 53 N HN 0.101 nan 8.380 nan 0.000 0.519 54 P HA 0.225 nan 4.420 nan 0.000 0.277 54 P C -0.617 176.388 177.300 -0.492 0.000 1.276 54 P CA -0.455 62.212 63.100 -0.722 0.000 0.788 54 P CB 0.480 31.134 31.700 -1.743 0.000 1.114 55 S N 1.593 117.082 115.700 -0.353 0.000 2.423 55 S HA 0.113 4.585 4.470 0.003 0.000 0.302 55 S C -0.004 174.574 174.600 -0.038 0.000 1.143 55 S CA -0.318 57.814 58.200 -0.114 0.000 1.080 55 S CB -0.719 62.480 63.200 -0.000 0.000 1.081 55 S HN 0.350 nan 8.310 nan 0.000 0.522 56 R N 0.296 120.715 120.500 -0.134 0.000 3.152 56 R HA -0.113 4.229 4.340 0.003 0.000 0.252 56 R C -2.777 173.442 176.300 -0.134 0.000 0.930 56 R CA 0.070 56.090 56.100 -0.132 0.000 0.642 56 R CB -2.796 27.460 30.300 -0.073 0.000 1.205 56 R HN 0.427 nan 8.270 nan 0.000 0.452 57 P HA -0.039 nan 4.420 nan 0.000 0.272 57 P C 1.584 178.646 177.300 -0.397 0.000 1.230 57 P CA -0.418 62.406 63.100 -0.461 0.000 0.788 57 P CB 0.200 31.042 31.700 -1.429 0.000 0.949 58 W N 2.729 123.965 121.300 -0.108 0.000 2.342 58 W HA -0.125 4.536 4.660 0.002 0.000 0.297 58 W C 1.619 178.309 176.519 0.285 0.000 1.213 58 W CA 0.953 58.366 57.345 0.112 0.000 1.251 58 W CB -1.811 27.864 29.460 0.359 0.000 1.136 58 W HN 0.475 nan 8.180 nan 0.000 0.526 59 W N 3.246 124.160 121.300 -0.644 0.000 3.077 59 W HA 0.062 4.724 4.660 0.003 0.000 0.245 59 W C 1.667 178.163 176.519 -0.039 0.000 1.316 59 W CA 0.767 57.804 57.345 -0.513 0.000 1.537 59 W CB -1.316 27.433 29.460 -1.185 0.000 1.131 59 W HN 0.196 nan 8.180 nan 0.000 0.695 60 E N 2.032 122.278 120.200 0.077 0.000 2.204 60 E HA -0.202 4.150 4.350 0.003 0.000 0.195 60 E C 1.812 178.504 176.600 0.153 0.000 0.990 60 E CA 1.048 57.520 56.400 0.119 0.000 0.821 60 E CB -0.541 29.103 29.700 -0.094 0.000 0.750 60 E HN 0.255 nan 8.360 nan 0.000 0.477 61 R N -0.516 120.072 120.500 0.146 0.000 2.339 61 R HA -0.015 4.327 4.340 0.003 0.000 0.199 61 R C 0.389 176.588 176.300 -0.167 0.000 1.018 61 R CA 0.625 56.725 56.100 -0.001 0.000 1.036 61 R CB -0.001 30.283 30.300 -0.027 0.000 0.899 61 R HN 0.338 nan 8.270 nan 0.000 0.473 62 Y N 0.229 120.701 120.300 0.287 0.000 2.625 62 Y HA 0.202 4.754 4.550 0.003 0.000 0.285 62 Y C 0.077 176.163 175.900 0.309 0.000 1.168 62 Y CA -0.099 58.191 58.100 0.318 0.000 1.250 62 Y CB 0.550 39.236 38.460 0.377 0.000 1.130 62 Y HN -0.107 nan 8.280 nan 0.000 0.526 63 Q N 1.365 121.327 119.800 0.270 0.000 2.700 63 Q HA 0.281 4.622 4.340 0.003 0.000 0.249 63 Q C -2.698 173.366 176.000 0.107 0.000 1.033 63 Q CA -2.195 53.737 55.803 0.216 0.000 0.804 63 Q CB 1.320 30.171 28.738 0.189 0.000 1.164 63 Q HN 0.059 nan 8.270 nan 0.000 0.500 64 P HA -0.086 nan 4.420 nan 0.000 0.269 64 P C 0.388 177.631 177.300 -0.096 0.000 1.209 64 P CA 0.146 63.196 63.100 -0.084 0.000 0.776 64 P CB 0.946 32.542 31.700 -0.175 0.000 0.876 65 V N -0.560 119.304 119.914 -0.084 0.000 3.485 65 V HA 0.325 4.446 4.120 0.003 0.000 0.280 65 V C 0.333 176.406 176.094 -0.035 0.000 1.495 65 V CA 0.832 63.173 62.300 0.068 0.000 1.018 65 V CB -0.078 31.843 31.823 0.163 0.000 0.818 65 V HN 0.658 nan 8.190 nan 0.000 0.436 66 S N -1.291 114.248 115.700 -0.268 0.000 2.724 66 S HA 0.611 5.083 4.470 0.003 0.000 0.278 66 S C -0.738 173.442 174.600 -0.699 0.000 1.190 66 S CA -0.232 57.700 58.200 -0.446 0.000 0.860 66 S CB 0.935 64.030 63.200 -0.176 0.000 1.206 66 S HN 0.078 nan 8.310 nan 0.000 0.507 67 Y N 0.870 121.015 120.300 -0.258 0.000 2.584 67 Y HA 0.464 5.016 4.550 0.003 0.000 0.254 67 Y C 0.598 176.382 175.900 -0.193 0.000 1.177 67 Y CA -0.834 57.003 58.100 -0.438 0.000 1.216 67 Y CB -0.096 38.020 38.460 -0.574 0.000 1.172 67 Y HN 0.401 nan 8.280 nan 0.000 0.529 68 K N 1.372 121.759 120.400 -0.022 0.000 2.489 68 K HA 0.099 4.421 4.320 0.003 0.000 0.278 68 K C -0.233 176.392 176.600 0.042 0.000 1.000 68 K CA 0.185 56.488 56.287 0.026 0.000 1.012 68 K CB 0.544 33.055 32.500 0.018 0.000 0.903 68 K HN 0.197 nan 8.250 nan 0.000 0.485 69 L N 3.913 125.172 121.223 0.059 0.000 2.387 69 L HA 0.173 4.515 4.340 0.003 0.000 0.267 69 L C -0.261 176.690 176.870 0.136 0.000 1.197 69 L CA -0.513 54.358 54.840 0.052 0.000 1.070 69 L CB 0.072 42.092 42.059 -0.064 0.000 1.349 69 L HN 0.621 nan 8.230 nan 0.000 0.422 70 c N 2.371 121.053 118.600 0.137 0.000 3.226 70 c HA 0.527 5.099 4.570 0.003 0.000 0.365 70 c C 0.215 174.353 174.090 0.080 0.000 1.027 70 c CA -0.192 56.206 56.329 0.115 0.000 1.319 70 c CB 0.359 42.913 42.510 0.073 0.000 1.718 70 c HN 0.870 nan 8.230 nan 0.000 0.554 71 T N 1.244 115.841 114.554 0.071 0.000 2.778 71 T HA 0.509 4.861 4.350 0.003 0.000 0.293 71 T C 0.919 175.571 174.700 -0.079 0.000 1.144 71 T CA -0.677 61.426 62.100 0.006 0.000 1.010 71 T CB 1.147 70.037 68.868 0.036 0.000 1.325 71 T HN 0.485 nan 8.240 nan 0.000 0.515 72 R N 0.149 120.583 120.500 -0.110 0.000 2.241 72 R HA 0.017 4.359 4.340 0.003 0.000 0.224 72 R C 2.068 178.207 176.300 -0.267 0.000 1.101 72 R CA 0.999 57.012 56.100 -0.146 0.000 0.995 72 R CB -0.423 29.808 30.300 -0.115 0.000 0.870 72 R HN 0.564 nan 8.270 nan 0.000 0.463 73 S N -0.474 114.945 115.700 -0.468 0.000 2.461 73 S HA 0.107 4.579 4.470 0.003 0.000 0.228 73 S C 0.805 174.797 174.600 -1.014 0.000 1.005 73 S CA 0.742 58.372 58.200 -0.949 0.000 0.942 73 S CB 0.570 62.624 63.200 -1.910 0.000 0.776 73 S HN 0.653 nan 8.310 nan 0.000 0.514 74 G N 1.291 109.764 108.800 -0.545 0.000 2.369 74 G HA2 0.146 4.108 3.960 0.003 0.000 0.295 74 G HA3 0.146 4.108 3.960 0.003 0.000 0.295 74 G C -1.385 173.639 174.900 0.207 0.000 1.298 74 G CA -0.611 44.411 45.100 -0.131 0.000 0.940 74 G HN 0.337 nan 8.290 nan 0.000 0.536 75 N N -0.755 118.112 118.700 0.278 0.000 2.604 75 N HA 0.450 5.192 4.740 0.003 0.000 0.297 75 N C 1.063 176.776 175.510 0.338 0.000 1.266 75 N CA 0.066 53.270 53.050 0.256 0.000 0.961 75 N CB 0.951 39.533 38.487 0.158 0.000 1.166 75 N HN 0.775 nan 8.380 nan 0.000 0.601 76 E N -0.277 120.063 120.200 0.232 0.000 2.077 76 E HA -0.204 4.147 4.350 0.003 0.000 0.193 76 E C 1.015 177.756 176.600 0.234 0.000 0.989 76 E CA 1.181 57.715 56.400 0.223 0.000 0.800 76 E CB -0.238 29.548 29.700 0.144 0.000 0.746 76 E HN 0.631 nan 8.360 nan 0.000 0.452 77 N N 0.039 118.849 118.700 0.184 0.000 2.069 77 N HA -0.198 4.544 4.740 0.003 0.000 0.191 77 N C 1.752 177.364 175.510 0.171 0.000 1.031 77 N CA 1.547 54.689 53.050 0.152 0.000 0.852 77 N CB -0.043 38.516 38.487 0.120 0.000 1.018 77 N HN 0.245 nan 8.380 nan 0.000 0.423 78 E N 0.093 120.433 120.200 0.234 0.000 2.072 78 E HA -0.181 4.170 4.350 0.003 0.000 0.191 78 E C 1.659 178.414 176.600 0.257 0.000 0.985 78 E CA 0.712 57.275 56.400 0.272 0.000 0.801 78 E CB -0.141 29.776 29.700 0.362 0.000 0.750 78 E HN 0.337 nan 8.360 nan 0.000 0.452 79 F N 1.934 121.950 119.950 0.111 0.000 2.095 79 F HA -0.187 4.341 4.527 0.003 0.000 0.298 79 F C 2.268 177.950 175.800 -0.197 0.000 1.104 79 F CA 1.593 59.401 58.000 -0.321 0.000 1.232 79 F CB 0.044 38.821 39.000 -0.372 0.000 0.987 79 F HN -0.202 nan 8.300 nan 0.000 0.475 80 R N -0.003 120.528 120.500 0.052 0.000 2.083 80 R HA -0.222 4.119 4.340 0.003 0.000 0.237 80 R C 2.006 178.250 176.300 -0.093 0.000 1.137 80 R CA 1.903 57.997 56.100 -0.010 0.000 0.951 80 R CB -0.886 29.478 30.300 0.107 0.000 0.851 80 R HN 0.371 nan 8.270 nan 0.000 0.434 81 D N 0.403 120.784 120.400 -0.032 0.000 2.123 81 D HA -0.223 4.418 4.640 0.003 0.000 0.196 81 D C 1.935 178.175 176.300 -0.099 0.000 0.992 81 D CA 1.438 55.424 54.000 -0.024 0.000 0.833 81 D CB 0.037 40.856 40.800 0.032 0.000 0.954 81 D HN 0.138 nan 8.370 nan 0.000 0.455 82 M N -0.370 119.124 119.600 -0.177 0.000 2.099 82 M HA -0.145 4.336 4.480 0.003 0.000 0.262 82 M C 1.837 177.918 176.300 -0.365 0.000 1.067 82 M CA 1.271 56.429 55.300 -0.236 0.000 1.124 82 M CB -0.061 32.376 32.600 -0.272 0.000 1.353 82 M HN 0.007 nan 8.290 nan 0.000 0.410 83 V N 0.745 120.334 119.914 -0.542 0.000 2.287 83 V HA -0.271 3.851 4.120 0.003 0.000 0.248 83 V C 2.357 178.135 176.094 -0.527 0.000 1.053 83 V CA 2.407 64.366 62.300 -0.568 0.000 1.027 83 V CB -1.318 30.153 31.823 -0.587 0.000 0.646 83 V HN 0.592 nan 8.190 nan 0.000 0.447 84 T N -0.359 113.995 114.554 -0.334 0.000 2.652 84 T HA -0.246 4.106 4.350 0.003 0.000 0.267 84 T C 2.093 176.680 174.700 -0.187 0.000 1.039 84 T CA 1.869 63.858 62.100 -0.185 0.000 1.153 84 T CB -0.263 68.648 68.868 0.073 0.000 0.863 84 T HN 0.392 nan 8.240 nan 0.000 0.428 85 R N -0.243 120.173 120.500 -0.141 0.000 2.092 85 R HA 0.019 4.361 4.340 0.003 0.000 0.231 85 R C 2.776 178.994 176.300 -0.136 0.000 1.119 85 R CA 1.081 57.129 56.100 -0.087 0.000 0.970 85 R CB -0.545 29.724 30.300 -0.050 0.000 0.864 85 R HN 0.380 nan 8.270 nan 0.000 0.440 86 c N 0.507 118.977 118.600 -0.216 0.000 2.476 86 c HA 0.005 4.577 4.570 0.003 0.000 0.278 86 c C 2.267 176.174 174.090 -0.306 0.000 1.274 86 c CA 0.388 56.584 56.329 -0.222 0.000 1.713 86 c CB -0.891 41.473 42.510 -0.243 0.000 2.039 86 c HN 0.511 nan 8.230 nan 0.000 0.484 87 N N 1.687 120.060 118.700 -0.545 0.000 2.149 87 N HA -0.105 4.636 4.740 0.003 0.000 0.188 87 N C 1.290 176.537 175.510 -0.437 0.000 1.019 87 N CA 1.171 53.734 53.050 -0.811 0.000 0.857 87 N CB -0.614 36.681 38.487 -1.986 0.000 0.997 87 N HN 0.510 nan 8.380 nan 0.000 0.426 88 N N 0.189 118.769 118.700 -0.200 0.000 2.453 88 N HA -0.067 4.675 4.740 0.003 0.000 0.183 88 N C 1.187 176.703 175.510 0.010 0.000 1.041 88 N CA 0.468 53.553 53.050 0.058 0.000 0.900 88 N CB 0.176 38.727 38.487 0.107 0.000 0.961 88 N HN 0.248 nan 8.380 nan 0.000 0.443 89 V N -4.271 115.616 119.914 -0.045 0.000 3.214 89 V HA 0.571 4.693 4.120 0.003 0.000 0.330 89 V C 1.037 177.110 176.094 -0.034 0.000 1.403 89 V CA 0.052 62.339 62.300 -0.021 0.000 1.143 89 V CB -0.033 31.786 31.823 -0.008 0.000 1.098 89 V HN 0.151 nan 8.190 nan 0.000 0.463 90 G N 0.150 108.904 108.800 -0.076 0.000 2.137 90 G HA2 -0.181 3.781 3.960 0.003 0.000 0.237 90 G HA3 -0.181 3.781 3.960 0.003 0.000 0.237 90 G C -0.089 174.769 174.900 -0.070 0.000 1.002 90 G CA 0.079 45.133 45.100 -0.077 0.000 0.702 90 G HN 0.949 nan 8.290 nan 0.000 0.515 91 V N 1.718 121.572 119.914 -0.100 0.000 2.409 91 V HA 0.644 4.766 4.120 0.003 0.000 0.291 91 V C 0.444 176.457 176.094 -0.134 0.000 1.020 91 V CA -1.316 60.949 62.300 -0.058 0.000 0.848 91 V CB 1.548 33.353 31.823 -0.030 0.000 0.990 91 V HN 0.316 nan 8.190 nan 0.000 0.430 92 R N 3.887 124.343 120.500 -0.073 0.000 2.543 92 R HA 0.575 4.916 4.340 0.003 0.000 0.268 92 R C -0.607 175.518 176.300 -0.291 0.000 1.067 92 R CA -0.837 55.140 56.100 -0.205 0.000 1.142 92 R CB 0.952 31.146 30.300 -0.176 0.000 1.110 92 R HN 0.433 nan 8.270 nan 0.000 0.549 93 I N 2.526 122.797 120.570 -0.499 0.000 2.406 93 I HA 0.296 4.468 4.170 0.003 0.000 0.290 93 I C -0.724 175.012 176.117 -0.634 0.000 0.999 93 I CA -0.864 60.184 61.300 -0.419 0.000 1.124 93 I CB 1.150 38.909 38.000 -0.401 0.000 1.289 93 I HN 0.423 nan 8.210 nan 0.000 0.441 94 Y N 4.727 125.012 120.300 -0.025 0.000 2.341 94 Y HA 0.467 5.019 4.550 0.003 0.000 0.338 94 Y C 0.196 176.081 175.900 -0.024 0.000 0.965 94 Y CA -0.925 57.151 58.100 -0.041 0.000 1.108 94 Y CB 2.012 40.582 38.460 0.183 0.000 1.180 94 Y HN 0.179 nan 8.280 nan 0.000 0.458 95 V N 3.242 123.156 119.914 0.000 0.000 2.439 95 V HA 0.084 4.206 4.120 0.003 0.000 0.282 95 V C -0.142 176.065 176.094 0.188 0.000 1.039 95 V CA -0.732 61.651 62.300 0.138 0.000 0.913 95 V CB 1.342 33.276 31.823 0.185 0.000 0.983 95 V HN 0.675 nan 8.190 nan 0.000 0.460 96 D N 4.645 125.160 120.400 0.191 0.000 2.348 96 D HA 0.231 4.873 4.640 0.003 0.000 0.259 96 D C 0.161 176.577 176.300 0.194 0.000 1.296 96 D CA 0.086 54.190 54.000 0.172 0.000 0.931 96 D CB 0.967 41.900 40.800 0.222 0.000 1.067 96 D HN 0.669 nan 8.370 nan 0.000 0.503 97 A N 4.269 127.181 122.820 0.152 0.000 2.260 97 A HA 0.406 4.728 4.320 0.003 0.000 0.312 97 A C -0.198 177.452 177.584 0.111 0.000 1.321 97 A CA -0.688 51.428 52.037 0.131 0.000 0.928 97 A CB 0.652 19.619 19.000 -0.055 0.000 1.158 97 A HN 0.357 nan 8.150 nan 0.000 0.542 98 V N 5.257 125.253 119.914 0.136 0.000 2.320 98 V HA 0.249 4.370 4.120 0.003 0.000 0.265 98 V C 0.768 176.841 176.094 -0.034 0.000 1.048 98 V CA 0.313 62.643 62.300 0.050 0.000 0.865 98 V CB -0.133 31.719 31.823 0.049 0.000 1.043 98 V HN 0.888 nan 8.190 nan 0.000 0.474 99 I N 1.002 121.520 120.570 -0.086 0.000 4.557 99 I HA 0.354 4.526 4.170 0.003 0.000 0.333 99 I C 1.429 177.496 176.117 -0.083 0.000 1.332 99 I CA 0.203 61.474 61.300 -0.048 0.000 1.240 99 I CB 0.308 38.283 38.000 -0.041 0.000 1.312 99 I HN 0.458 nan 8.210 nan 0.000 0.457 100 N N 1.645 120.258 118.700 -0.144 0.000 2.354 100 N HA -0.062 4.680 4.740 0.003 0.000 0.179 100 N C 0.274 175.809 175.510 0.042 0.000 1.021 100 N CA 1.320 54.369 53.050 -0.002 0.000 0.887 100 N CB 0.010 38.607 38.487 0.182 0.000 0.974 100 N HN 0.786 nan 8.380 nan 0.000 0.437 101 H N -4.127 114.969 119.070 0.043 0.000 2.990 101 H HA 0.442 5.000 4.556 0.003 0.000 0.336 101 H C -0.375 174.958 175.328 0.008 0.000 1.306 101 H CA -1.097 54.973 56.048 0.037 0.000 1.118 101 H CB 0.634 30.418 29.762 0.037 0.000 1.856 101 H HN -0.263 nan 8.280 nan 0.000 0.538 102 M N 0.458 120.136 119.600 0.130 0.000 2.320 102 M HA 0.358 4.839 4.480 0.003 0.000 0.215 102 M C 0.917 177.281 176.300 0.106 0.000 0.732 102 M CA -0.650 54.616 55.300 -0.056 0.000 1.828 102 M CB -0.100 32.182 32.600 -0.529 0.000 1.122 102 M HN 0.887 nan 8.290 nan 0.000 0.894 103 C N -0.058 119.283 119.300 0.069 0.000 2.517 103 C HA 0.785 5.247 4.460 0.003 0.000 0.357 103 C C 1.018 176.064 174.990 0.094 0.000 1.485 103 C CA -0.960 58.141 59.018 0.138 0.000 2.148 103 C CB -0.558 27.291 27.740 0.182 0.000 2.019 103 C HN 0.823 nan 8.230 nan 0.000 0.576 104 G N 0.833 109.670 108.800 0.061 0.000 2.380 104 G HA2 0.359 4.321 3.960 0.003 0.000 0.242 104 G HA3 0.359 4.321 3.960 0.003 0.000 0.242 104 G C 0.916 175.812 174.900 -0.006 0.000 1.298 104 G CA 0.411 45.513 45.100 0.004 0.000 0.878 104 G HN 1.473 nan 8.290 nan 0.000 0.542 105 S N 1.239 116.913 115.700 -0.043 0.000 2.474 105 S HA -0.012 4.459 4.470 0.003 0.000 0.235 105 S C 1.972 176.532 174.600 -0.065 0.000 0.997 105 S CA 0.821 58.980 58.200 -0.068 0.000 0.949 105 S CB 0.260 63.407 63.200 -0.088 0.000 0.766 105 S HN 0.827 nan 8.310 nan 0.000 0.517 106 G N 0.499 109.268 108.800 -0.052 0.000 3.088 106 G HA2 0.556 4.518 3.960 0.003 0.000 0.217 106 G HA3 0.556 4.518 3.960 0.003 0.000 0.217 106 G C 0.383 175.257 174.900 -0.044 0.000 1.159 106 G CA 0.080 45.150 45.100 -0.050 0.000 0.760 106 G HN 0.741 nan 8.290 nan 0.000 0.550 107 A N 0.321 123.119 122.820 -0.038 0.000 2.386 107 A HA 0.716 5.038 4.320 0.003 0.000 0.248 107 A C 0.834 178.379 177.584 -0.066 0.000 1.082 107 A CA 0.302 52.318 52.037 -0.036 0.000 0.789 107 A CB 0.378 19.370 19.000 -0.013 0.000 1.025 107 A HN 0.861 nan 8.150 nan 0.000 0.490 108 A N 0.633 123.415 122.820 -0.065 0.000 2.351 108 A HA 0.592 4.914 4.320 0.003 0.000 0.257 108 A C 0.747 178.256 177.584 -0.125 0.000 1.087 108 A CA 0.183 52.174 52.037 -0.077 0.000 0.798 108 A CB -0.090 18.877 19.000 -0.055 0.000 1.033 108 A HN 2.117 nan 8.150 nan 0.000 0.488 109 A N 0.509 123.249 122.820 -0.133 0.000 2.371 109 A HA 0.720 5.042 4.320 0.003 0.000 0.257 109 A C 0.816 178.307 177.584 -0.155 0.000 1.089 109 A CA 0.587 52.493 52.037 -0.219 0.000 0.794 109 A CB 0.017 18.938 19.000 -0.132 0.000 1.029 109 A HN 2.661 nan 8.150 nan 0.000 0.488 110 G N -0.427 108.191 108.800 -0.302 0.000 2.339 110 G HA2 0.396 4.358 3.960 0.003 0.000 0.275 110 G HA3 0.396 4.358 3.960 0.003 0.000 0.275 110 G C 0.001 174.857 174.900 -0.072 0.000 1.323 110 G CA 0.423 45.499 45.100 -0.039 0.000 0.927 110 G HN 1.626 nan 8.290 nan 0.000 0.486 111 T N -2.056 112.525 114.554 0.045 0.000 3.266 111 T HA 0.500 4.852 4.350 0.003 0.000 0.278 111 T C 1.149 175.854 174.700 0.008 0.000 1.010 111 T CA 1.026 63.152 62.100 0.044 0.000 0.909 111 T CB 0.605 69.530 68.868 0.094 0.000 1.122 111 T HN 1.680 nan 8.240 nan 0.000 0.536 112 G N 2.565 111.355 108.800 -0.017 0.000 3.008 112 G HA2 0.442 4.404 3.960 0.003 0.000 0.272 112 G HA3 0.442 4.404 3.960 0.003 0.000 0.272 112 G C 0.144 175.033 174.900 -0.020 0.000 0.764 112 G CA -0.121 44.968 45.100 -0.019 0.000 2.029 112 G HN 0.709 nan 8.290 nan 0.000 0.587 113 T N -2.968 111.580 114.554 -0.009 0.000 2.864 113 T HA 0.478 4.830 4.350 0.003 0.000 0.299 113 T C 1.201 175.900 174.700 -0.001 0.000 1.166 113 T CA 0.072 62.170 62.100 -0.004 0.000 1.007 113 T CB 1.577 70.446 68.868 0.002 0.000 1.219 113 T HN 0.179 nan 8.240 nan 0.000 0.506 114 T N -2.648 111.905 114.554 -0.001 0.000 3.085 114 T HA 0.017 4.369 4.350 0.003 0.000 0.263 114 T C 1.443 176.147 174.700 0.007 0.000 1.127 114 T CA 0.597 62.695 62.100 -0.003 0.000 1.103 114 T CB -0.535 68.330 68.868 -0.006 0.000 0.921 114 T HN 0.654 nan 8.240 nan 0.000 0.510 115 c N 0.717 119.325 118.600 0.014 0.000 3.336 115 c HA 0.667 5.239 4.570 0.003 0.000 0.291 115 c C 2.062 176.167 174.090 0.025 0.000 1.363 115 c CA -0.044 56.299 56.329 0.023 0.000 1.737 115 c CB -1.019 41.508 42.510 0.028 0.000 2.274 115 c HN 0.882 nan 8.230 nan 0.000 0.663 116 G N 1.481 110.295 108.800 0.023 0.000 2.143 116 G HA2 -0.221 3.741 3.960 0.003 0.000 0.249 116 G HA3 -0.221 3.741 3.960 0.003 0.000 0.249 116 G C 0.221 175.151 174.900 0.049 0.000 0.981 116 G CA 0.566 45.686 45.100 0.032 0.000 0.665 116 G HN 0.560 nan 8.290 nan 0.000 0.528 117 S N -0.478 115.250 115.700 0.047 0.000 2.563 117 S HA 0.372 4.843 4.470 0.003 0.000 0.284 117 S C 0.120 174.775 174.600 0.090 0.000 1.331 117 S CA -0.211 58.031 58.200 0.069 0.000 1.047 117 S CB 0.721 63.952 63.200 0.052 0.000 0.859 117 S HN 0.551 nan 8.310 nan 0.000 0.514 118 Y N 2.177 122.472 120.300 -0.008 0.000 2.304 118 Y HA 0.448 4.999 4.550 0.003 0.000 0.327 118 Y C 0.300 176.163 175.900 -0.061 0.000 1.209 118 Y CA -0.803 57.277 58.100 -0.034 0.000 1.299 118 Y CB 0.340 38.778 38.460 -0.037 0.000 1.249 118 Y HN 0.869 nan 8.280 nan 0.000 0.519 119 C N 4.261 123.022 119.300 -0.898 0.000 3.173 119 C HA 0.565 5.027 4.460 0.003 0.000 0.310 119 C C -1.180 173.086 174.990 -1.206 0.000 1.306 119 C CA -1.147 57.314 59.018 -0.929 0.000 1.426 119 C CB 1.609 28.943 27.740 -0.676 0.000 1.800 119 C HN 0.883 nan 8.230 nan 0.000 0.470 120 N N 1.435 119.608 118.700 -0.879 0.000 2.746 120 N HA 0.424 5.166 4.740 0.003 0.000 0.250 120 N C -2.103 173.110 175.510 -0.494 0.000 1.146 120 N CA -1.821 50.905 53.050 -0.540 0.000 0.828 120 N CB 1.479 39.834 38.487 -0.221 0.000 1.158 120 N HN 0.440 nan 8.380 nan 0.000 0.519 121 P HA -0.029 nan 4.420 nan 0.000 0.215 121 P C 1.344 178.520 177.300 -0.207 0.000 1.153 121 P CA 1.186 64.118 63.100 -0.279 0.000 0.853 121 P CB 0.156 31.784 31.700 -0.121 0.000 0.788 122 G N -0.536 108.161 108.800 -0.171 0.000 2.469 122 G HA2 -0.301 3.661 3.960 0.003 0.000 0.220 122 G HA3 -0.301 3.661 3.960 0.003 0.000 0.220 122 G C 1.462 176.279 174.900 -0.138 0.000 1.136 122 G CA 0.730 45.750 45.100 -0.133 0.000 0.759 122 G HN 0.348 nan 8.290 nan 0.000 0.562 123 N N -0.438 118.174 118.700 -0.147 0.000 2.270 123 N HA 0.029 4.771 4.740 0.003 0.000 0.198 123 N C 0.347 175.779 175.510 -0.131 0.000 1.117 123 N CA -0.233 52.744 53.050 -0.120 0.000 0.845 123 N CB 0.098 38.538 38.487 -0.077 0.000 0.980 123 N HN -0.023 nan 8.380 nan 0.000 0.486 124 R N 0.993 121.376 120.500 -0.196 0.000 3.531 124 R HA -0.135 4.207 4.340 0.003 0.000 0.280 124 R C -1.238 175.100 176.300 0.063 0.000 1.130 124 R CA 0.652 56.653 56.100 -0.164 0.000 0.757 124 R CB -1.900 28.271 30.300 -0.214 0.000 1.218 124 R HN 0.427 nan 8.270 nan 0.000 0.454 125 E N 0.089 120.162 120.200 -0.212 0.000 2.109 125 E HA 0.282 4.633 4.350 0.003 0.000 0.278 125 E C -0.694 175.640 176.600 -0.442 0.000 0.954 125 E CA -0.323 56.010 56.400 -0.111 0.000 0.779 125 E CB 0.559 30.221 29.700 -0.063 0.000 1.093 125 E HN 0.097 nan 8.360 nan 0.000 0.401 126 F N 4.673 124.750 119.950 0.212 0.000 2.660 126 F HA 0.246 4.774 4.527 0.003 0.000 0.352 126 F C -1.622 174.250 175.800 0.121 0.000 1.257 126 F CA -1.781 56.311 58.000 0.153 0.000 1.200 126 F CB 1.362 40.491 39.000 0.216 0.000 1.473 126 F HN 0.384 nan 8.300 nan 0.000 0.561 127 P HA -0.131 nan 4.420 nan 0.000 0.226 127 P C 1.337 178.708 177.300 0.117 0.000 1.153 127 P CA 0.931 64.130 63.100 0.164 0.000 0.777 127 P CB 0.296 32.089 31.700 0.155 0.000 0.794 128 A N -0.486 122.399 122.820 0.107 0.000 2.209 128 A HA 0.035 4.356 4.320 0.003 0.000 0.212 128 A C 2.155 179.735 177.584 -0.007 0.000 1.158 128 A CA 0.843 52.910 52.037 0.051 0.000 0.742 128 A CB -1.066 17.959 19.000 0.041 0.000 0.790 128 A HN 0.075 nan 8.150 nan 0.000 0.472 129 V N 0.484 120.377 119.914 -0.036 0.000 2.403 129 V HA 0.046 4.168 4.120 0.003 0.000 0.239 129 V C -1.608 174.420 176.094 -0.111 0.000 1.041 129 V CA 0.976 63.166 62.300 -0.184 0.000 1.051 129 V CB -0.763 30.729 31.823 -0.552 0.000 0.704 129 V HN 0.440 nan 8.190 nan 0.000 0.472 130 P HA 0.352 nan 4.420 nan 0.000 0.292 130 P C -1.814 175.566 177.300 0.133 0.000 1.283 130 P CA -0.124 63.024 63.100 0.079 0.000 0.835 130 P CB 1.090 32.884 31.700 0.158 0.000 1.017 131 Y N 0.080 120.583 120.300 0.337 0.000 2.468 131 Y HA 0.530 5.082 4.550 0.003 0.000 0.342 131 Y C 1.162 177.314 175.900 0.420 0.000 1.021 131 Y CA -0.444 57.877 58.100 0.368 0.000 1.079 131 Y CB 2.125 40.767 38.460 0.304 0.000 1.226 131 Y HN 0.478 nan 8.280 nan 0.000 0.460 132 S N -0.097 115.944 115.700 0.568 0.000 2.851 132 S HA 0.758 5.229 4.470 0.003 0.000 0.317 132 S C 0.860 175.736 174.600 0.459 0.000 1.144 132 S CA -0.301 58.175 58.200 0.460 0.000 0.862 132 S CB 1.144 64.557 63.200 0.356 0.000 1.259 132 S HN 0.737 nan 8.310 nan 0.000 0.564 133 A N -0.196 122.738 122.820 0.191 0.000 1.986 133 A HA -0.028 4.294 4.320 0.003 0.000 0.220 133 A C 1.597 179.188 177.584 0.012 0.000 1.171 133 A CA 1.545 53.609 52.037 0.044 0.000 0.640 133 A CB -1.417 17.410 19.000 -0.289 0.000 0.811 133 A HN 0.881 nan 8.150 nan 0.000 0.451 134 W N 0.292 121.694 121.300 0.171 0.000 2.424 134 W HA -0.072 4.590 4.660 0.003 0.000 0.264 134 W C 0.671 177.232 176.519 0.070 0.000 1.229 134 W CA 0.732 58.133 57.345 0.094 0.000 1.208 134 W CB -0.030 29.448 29.460 0.030 0.000 1.127 134 W HN 0.290 nan 8.180 nan 0.000 0.588 135 D N -1.408 119.123 120.400 0.218 0.000 2.368 135 D HA 0.127 4.768 4.640 0.003 0.000 0.218 135 D C -0.364 175.636 176.300 -0.500 0.000 1.112 135 D CA 0.359 54.302 54.000 -0.094 0.000 0.834 135 D CB -0.158 40.557 40.800 -0.141 0.000 0.953 135 D HN 0.015 nan 8.370 nan 0.000 0.505 136 F N -0.111 119.846 119.950 0.012 0.000 2.611 136 F HA 0.322 4.851 4.527 0.003 0.000 0.324 136 F C 1.317 177.126 175.800 0.015 0.000 1.061 136 F CA -1.064 56.925 58.000 -0.018 0.000 0.954 136 F CB 0.957 39.943 39.000 -0.024 0.000 1.301 136 F HN -0.404 nan 8.300 nan 0.000 0.482 137 N N 0.691 119.526 118.700 0.226 0.000 2.370 137 N HA -0.033 4.709 4.740 0.003 0.000 0.198 137 N C 0.850 176.432 175.510 0.119 0.000 1.156 137 N CA 0.355 53.495 53.050 0.150 0.000 0.839 137 N CB -0.254 38.319 38.487 0.144 0.000 0.989 137 N HN 0.549 nan 8.380 nan 0.000 0.468 138 D N 0.073 120.538 120.400 0.109 0.000 2.133 138 D HA -0.146 4.496 4.640 0.003 0.000 0.195 138 D C 1.743 178.068 176.300 0.041 0.000 0.997 138 D CA 1.269 55.300 54.000 0.052 0.000 0.840 138 D CB -0.108 40.699 40.800 0.012 0.000 0.947 138 D HN 0.349 nan 8.370 nan 0.000 0.452 139 G N 0.631 109.459 108.800 0.047 0.000 2.448 139 G HA2 -0.222 3.740 3.960 0.003 0.000 0.218 139 G HA3 -0.222 3.740 3.960 0.003 0.000 0.218 139 G C 1.556 176.490 174.900 0.056 0.000 1.135 139 G CA 0.338 45.464 45.100 0.043 0.000 0.784 139 G HN 0.226 nan 8.290 nan 0.000 0.543 140 K N -0.266 120.180 120.400 0.078 0.000 2.228 140 K HA -0.010 4.312 4.320 0.003 0.000 0.202 140 K C 0.853 177.512 176.600 0.099 0.000 1.051 140 K CA 0.085 56.429 56.287 0.094 0.000 0.960 140 K CB -0.249 32.326 32.500 0.125 0.000 0.743 140 K HN 0.276 nan 8.250 nan 0.000 0.458 141 c N 2.670 121.323 118.600 0.088 0.000 2.632 141 c HA 0.195 4.767 4.570 0.003 0.000 0.415 141 c C 0.960 175.079 174.090 0.049 0.000 1.332 141 c CA -0.458 55.917 56.329 0.077 0.000 1.874 141 c CB 0.109 42.653 42.510 0.057 0.000 2.596 141 c HN 0.329 nan 8.230 nan 0.000 0.590 142 K N 3.364 123.791 120.400 0.045 0.000 2.358 142 K HA 0.113 4.435 4.320 0.003 0.000 0.200 142 K C 0.994 177.602 176.600 0.013 0.000 1.030 142 K CA 0.193 56.493 56.287 0.022 0.000 1.097 142 K CB -0.133 32.374 32.500 0.011 0.000 0.862 142 K HN 0.918 nan 8.250 nan 0.000 0.534 143 T N -2.358 112.204 114.554 0.013 0.000 2.904 143 T HA 0.412 4.764 4.350 0.003 0.000 0.290 143 T C 1.435 176.134 174.700 -0.001 0.000 1.018 143 T CA -0.062 62.040 62.100 0.003 0.000 1.075 143 T CB 1.805 70.671 68.868 -0.003 0.000 0.986 143 T HN 0.029 nan 8.240 nan 0.000 0.523 144 A N 1.750 124.567 122.820 -0.004 0.000 1.969 144 A HA 0.009 4.330 4.320 0.003 0.000 0.218 144 A C 2.554 180.131 177.584 -0.010 0.000 1.169 144 A CA 1.618 53.651 52.037 -0.007 0.000 0.635 144 A CB -1.154 17.842 19.000 -0.006 0.000 0.810 144 A HN 1.137 nan 8.150 nan 0.000 0.445 145 S N -2.143 113.550 115.700 -0.012 0.000 2.496 145 S HA 0.337 4.809 4.470 0.003 0.000 0.224 145 S C 1.611 176.199 174.600 -0.021 0.000 0.996 145 S CA 1.203 59.392 58.200 -0.018 0.000 0.927 145 S CB -0.294 62.895 63.200 -0.019 0.000 0.774 145 S HN 1.878 nan 8.310 nan 0.000 0.524 146 G N 0.401 109.191 108.800 -0.016 0.000 2.184 146 G HA2 -0.117 3.844 3.960 0.003 0.000 0.264 146 G HA3 -0.117 3.844 3.960 0.003 0.000 0.264 146 G C 0.387 175.274 174.900 -0.022 0.000 0.975 146 G CA 0.106 45.197 45.100 -0.015 0.000 0.642 146 G HN 1.147 nan 8.290 nan 0.000 0.536 147 G N -0.879 107.903 108.800 -0.030 0.000 2.552 147 G HA2 0.655 4.617 3.960 0.003 0.000 0.324 147 G HA3 0.655 4.617 3.960 0.003 0.000 0.324 147 G C 0.068 174.937 174.900 -0.051 0.000 1.217 147 G CA -1.039 44.034 45.100 -0.044 0.000 0.989 147 G HN 0.606 nan 8.290 nan 0.000 0.490 148 I N 0.694 121.217 120.570 -0.079 0.000 2.505 148 I HA 0.073 4.245 4.170 0.003 0.000 0.287 148 I C 0.840 176.907 176.117 -0.084 0.000 1.104 148 I CA 0.389 61.612 61.300 -0.129 0.000 1.387 148 I CB 0.961 38.816 38.000 -0.241 0.000 1.404 148 I HN 0.697 nan 8.210 nan 0.000 0.528 149 E N 2.924 123.084 120.200 -0.067 0.000 2.372 149 E HA 0.076 4.428 4.350 0.003 0.000 0.201 149 E C 0.285 176.890 176.600 0.009 0.000 0.938 149 E CA 0.105 56.495 56.400 -0.015 0.000 0.944 149 E CB 0.781 30.477 29.700 -0.008 0.000 0.937 149 E HN 0.529 nan 8.360 nan 0.000 0.495 150 S N -0.669 115.014 115.700 -0.028 0.000 2.619 150 S HA 0.244 4.716 4.470 0.003 0.000 0.280 150 S C -0.631 173.945 174.600 -0.040 0.000 1.150 150 S CA -0.619 57.595 58.200 0.024 0.000 0.978 150 S CB 0.500 63.717 63.200 0.029 0.000 1.041 150 S HN 0.144 nan 8.310 nan 0.000 0.485 151 Y N 3.435 123.738 120.300 0.005 0.000 2.529 151 Y HA 0.185 4.737 4.550 0.003 0.000 0.290 151 Y C 2.348 178.240 175.900 -0.013 0.000 1.177 151 Y CA 0.482 58.575 58.100 -0.010 0.000 1.305 151 Y CB 0.115 38.564 38.460 -0.019 0.000 1.047 151 Y HN 0.720 nan 8.280 nan 0.000 0.522 152 N N 0.450 119.214 118.700 0.107 0.000 2.494 152 N HA -0.126 4.616 4.740 0.003 0.000 0.182 152 N C -0.428 175.112 175.510 0.050 0.000 1.076 152 N CA 0.498 53.590 53.050 0.070 0.000 0.908 152 N CB 0.107 38.631 38.487 0.061 0.000 0.967 152 N HN 0.223 nan 8.380 nan 0.000 0.449 153 D N 0.158 120.577 120.400 0.031 0.000 2.460 153 D HA 0.271 4.913 4.640 0.003 0.000 0.232 153 D C -1.972 174.334 176.300 0.011 0.000 1.079 153 D CA -2.355 51.680 54.000 0.059 0.000 0.864 153 D CB 1.702 42.548 40.800 0.077 0.000 1.048 153 D HN -0.041 nan 8.370 nan 0.000 0.523 154 P HA -0.137 nan 4.420 nan 0.000 0.219 154 P C 0.692 177.803 177.300 -0.314 0.000 1.146 154 P CA 1.041 64.009 63.100 -0.219 0.000 0.808 154 P CB 0.063 31.607 31.700 -0.259 0.000 0.779 155 Y N -0.137 120.168 120.300 0.007 0.000 2.133 155 Y HA -0.176 4.376 4.550 0.003 0.000 0.287 155 Y C 2.739 178.657 175.900 0.030 0.000 1.134 155 Y CA 1.424 59.609 58.100 0.142 0.000 1.133 155 Y CB -1.028 37.557 38.460 0.209 0.000 0.987 155 Y HN -0.050 nan 8.280 nan 0.000 0.502 156 Q N -0.350 119.534 119.800 0.139 0.000 2.062 156 Q HA -0.234 4.107 4.340 0.003 0.000 0.209 156 Q C 2.319 178.271 176.000 -0.079 0.000 0.996 156 Q CA 2.389 58.202 55.803 0.015 0.000 0.859 156 Q CB -0.546 28.167 28.738 -0.041 0.000 0.920 156 Q HN 0.324 nan 8.270 nan 0.000 0.415 157 V N 0.177 119.982 119.914 -0.181 0.000 2.490 157 V HA -0.250 3.872 4.120 0.003 0.000 0.250 157 V C 1.953 177.972 176.094 -0.126 0.000 1.061 157 V CA 1.893 64.046 62.300 -0.245 0.000 1.064 157 V CB -0.317 31.297 31.823 -0.349 0.000 0.670 157 V HN 0.223 nan 8.190 nan 0.000 0.461 158 R N -0.754 119.599 120.500 -0.244 0.000 2.206 158 R HA 0.066 4.407 4.340 0.003 0.000 0.198 158 R C 1.471 177.755 176.300 -0.028 0.000 0.986 158 R CA 0.652 56.572 56.100 -0.301 0.000 1.029 158 R CB 0.070 29.761 30.300 -1.016 0.000 0.966 158 R HN 0.412 nan 8.270 nan 0.000 0.487 159 D N -1.392 119.051 120.400 0.072 0.000 2.417 159 D HA 0.132 4.774 4.640 0.003 0.000 0.207 159 D C -0.079 176.286 176.300 0.107 0.000 1.075 159 D CA 0.271 54.374 54.000 0.171 0.000 0.851 159 D CB 0.503 41.466 40.800 0.272 0.000 0.976 159 D HN 0.085 nan 8.370 nan 0.000 0.505 160 c N 0.512 119.145 118.600 0.054 0.000 2.531 160 c HA 0.440 5.012 4.570 0.003 0.000 0.369 160 c C 0.305 174.390 174.090 -0.008 0.000 1.258 160 c CA -0.903 55.439 56.329 0.022 0.000 1.876 160 c CB 1.486 43.994 42.510 -0.004 0.000 2.256 160 c HN 0.090 nan 8.230 nan 0.000 0.510 161 Q N 0.922 120.704 119.800 -0.030 0.000 2.296 161 Q HA 0.356 4.697 4.340 0.003 0.000 0.262 161 Q C -0.696 175.231 176.000 -0.123 0.000 0.981 161 Q CA -0.219 55.545 55.803 -0.064 0.000 0.905 161 Q CB 0.796 29.497 28.738 -0.061 0.000 1.186 161 Q HN 0.458 nan 8.270 nan 0.000 0.399 162 L N 4.412 125.513 121.223 -0.204 0.000 2.313 162 L HA 0.092 4.434 4.340 0.003 0.000 0.282 162 L C 0.159 176.878 176.870 -0.251 0.000 1.092 162 L CA -0.081 54.581 54.840 -0.295 0.000 0.831 162 L CB 0.947 42.669 42.059 -0.561 0.000 1.159 162 L HN 0.591 nan 8.230 nan 0.000 0.442 163 V N 3.447 123.252 119.914 -0.181 0.000 5.342 163 V HA -0.175 3.947 4.120 0.003 0.000 0.236 163 V C 1.180 177.173 176.094 -0.168 0.000 0.696 163 V CA 0.996 63.197 62.300 -0.165 0.000 0.609 163 V CB -2.639 29.063 31.823 -0.201 0.000 0.315 163 V HN 2.069 nan 8.190 nan 0.000 0.632 164 G N 0.357 109.076 108.800 -0.135 0.000 2.179 164 G HA2 -0.256 3.706 3.960 0.003 0.000 0.260 164 G HA3 -0.256 3.706 3.960 0.003 0.000 0.260 164 G C 0.027 174.861 174.900 -0.110 0.000 0.977 164 G CA 0.165 45.199 45.100 -0.110 0.000 0.641 164 G HN 1.264 nan 8.290 nan 0.000 0.533 165 L N 1.011 122.144 121.223 -0.151 0.000 2.367 165 L HA 0.418 4.760 4.340 0.003 0.000 0.275 165 L C 1.268 178.108 176.870 -0.050 0.000 1.129 165 L CA -0.794 53.964 54.840 -0.138 0.000 0.839 165 L CB 0.920 42.768 42.059 -0.352 0.000 1.133 165 L HN 0.073 nan 8.230 nan 0.000 0.453 166 L N 3.308 124.528 121.223 -0.005 0.000 2.584 166 L HA -0.029 4.312 4.340 0.003 0.000 0.272 166 L C 0.074 177.077 176.870 0.220 0.000 1.195 166 L CA 0.296 55.138 54.840 0.003 0.000 0.920 166 L CB 0.050 41.992 42.059 -0.196 0.000 1.173 166 L HN 0.556 nan 8.230 nan 0.000 0.489 167 D N 3.903 124.453 120.400 0.250 0.000 2.359 167 D HA 0.341 4.983 4.640 0.003 0.000 0.230 167 D C -0.274 176.182 176.300 0.260 0.000 1.118 167 D CA -0.343 53.797 54.000 0.233 0.000 0.844 167 D CB 0.817 41.700 40.800 0.138 0.000 1.059 167 D HN 0.251 nan 8.370 nan 0.000 0.493 168 L N 2.361 123.630 121.223 0.077 0.000 2.461 168 L HA 0.276 4.618 4.340 0.003 0.000 0.272 168 L C 0.693 177.493 176.870 -0.118 0.000 1.197 168 L CA -0.579 54.108 54.840 -0.255 0.000 0.836 168 L CB 0.799 42.644 42.059 -0.357 0.000 1.105 168 L HN 0.500 nan 8.230 nan 0.000 0.477 169 A N 4.437 127.151 122.820 -0.177 0.000 2.915 169 A HA 0.170 4.492 4.320 0.003 0.000 0.292 169 A C 1.005 178.588 177.584 -0.001 0.000 1.632 169 A CA -0.374 51.649 52.037 -0.023 0.000 1.337 169 A CB -0.273 18.732 19.000 0.008 0.000 1.111 169 A HN 0.671 nan 8.150 nan 0.000 0.569 170 L N 1.467 122.713 121.223 0.039 0.000 2.551 170 L HA -0.112 4.230 4.340 0.003 0.000 0.228 170 L C 2.429 179.336 176.870 0.063 0.000 1.153 170 L CA 1.897 56.766 54.840 0.048 0.000 0.851 170 L CB -0.815 41.297 42.059 0.088 0.000 0.959 170 L HN 0.952 nan 8.230 nan 0.000 0.451 171 E N 0.120 120.360 120.200 0.068 0.000 2.152 171 E HA -0.149 4.203 4.350 0.003 0.000 0.192 171 E C 0.437 177.060 176.600 0.038 0.000 0.983 171 E CA 0.427 56.851 56.400 0.041 0.000 0.818 171 E CB 0.033 29.750 29.700 0.028 0.000 0.758 171 E HN 0.317 nan 8.360 nan 0.000 0.467 172 K N 1.248 121.680 120.400 0.054 0.000 2.298 172 K HA 0.018 4.340 4.320 0.003 0.000 0.280 172 K C 0.047 176.695 176.600 0.079 0.000 1.032 172 K CA 0.112 56.446 56.287 0.078 0.000 0.958 172 K CB 1.194 33.765 32.500 0.118 0.000 0.978 172 K HN -0.034 nan 8.250 nan 0.000 0.472 173 D N 1.646 122.094 120.400 0.079 0.000 2.178 173 D HA -0.212 4.430 4.640 0.003 0.000 0.201 173 D C 1.465 177.815 176.300 0.083 0.000 0.980 173 D CA 1.255 55.292 54.000 0.062 0.000 0.842 173 D CB 0.041 40.873 40.800 0.053 0.000 0.948 173 D HN 0.611 nan 8.370 nan 0.000 0.472 174 Y N 0.279 120.598 120.300 0.032 0.000 2.128 174 Y HA -0.223 4.328 4.550 0.003 0.000 0.284 174 Y C 2.071 178.023 175.900 0.085 0.000 1.154 174 Y CA 1.564 59.697 58.100 0.055 0.000 1.149 174 Y CB -0.428 38.074 38.460 0.070 0.000 0.976 174 Y HN -0.080 nan 8.280 nan 0.000 0.505 175 V N 0.570 120.552 119.914 0.114 0.000 2.323 175 V HA -0.261 3.860 4.120 0.003 0.000 0.244 175 V C 2.333 178.415 176.094 -0.020 0.000 1.041 175 V CA 2.131 64.470 62.300 0.065 0.000 1.025 175 V CB -0.602 31.235 31.823 0.024 0.000 0.656 175 V HN 0.317 nan 8.190 nan 0.000 0.451 176 R N 0.209 120.696 120.500 -0.021 0.000 2.117 176 R HA -0.172 4.170 4.340 0.003 0.000 0.243 176 R C 2.486 178.730 176.300 -0.094 0.000 1.143 176 R CA 1.892 57.964 56.100 -0.048 0.000 0.968 176 R CB -0.518 29.767 30.300 -0.025 0.000 0.863 176 R HN 0.443 nan 8.270 nan 0.000 0.444 177 S N 0.248 115.880 115.700 -0.114 0.000 2.395 177 S HA -0.065 4.406 4.470 0.003 0.000 0.225 177 S C 1.726 176.205 174.600 -0.202 0.000 1.027 177 S CA 0.775 58.890 58.200 -0.143 0.000 0.965 177 S CB -0.056 63.069 63.200 -0.125 0.000 0.812 177 S HN 0.141 nan 8.310 nan 0.000 0.482 178 M N 1.866 121.304 119.600 -0.270 0.000 2.080 178 M HA 0.009 4.491 4.480 0.003 0.000 0.260 178 M C 1.664 177.795 176.300 -0.282 0.000 1.068 178 M CA 1.521 56.655 55.300 -0.276 0.000 1.109 178 M CB -0.580 31.853 32.600 -0.278 0.000 1.342 178 M HN 0.256 nan 8.290 nan 0.000 0.405 179 I N -0.560 119.866 120.570 -0.240 0.000 2.179 179 I HA -0.270 3.902 4.170 0.003 0.000 0.242 179 I C 2.370 178.308 176.117 -0.297 0.000 1.088 179 I CA 1.200 62.305 61.300 -0.325 0.000 1.357 179 I CB -0.756 37.130 38.000 -0.190 0.000 1.051 179 I HN 0.358 nan 8.210 nan 0.000 0.409 180 A N 0.500 123.176 122.820 -0.240 0.000 1.940 180 A HA -0.263 4.059 4.320 0.003 0.000 0.219 180 A C 1.916 179.346 177.584 -0.258 0.000 1.176 180 A CA 2.233 54.123 52.037 -0.245 0.000 0.631 180 A CB -0.635 18.259 19.000 -0.176 0.000 0.814 180 A HN 0.357 nan 8.150 nan 0.000 0.446 181 D N -1.769 118.503 120.400 -0.213 0.000 2.117 181 D HA -0.155 4.487 4.640 0.003 0.000 0.197 181 D C 1.670 177.876 176.300 -0.157 0.000 0.987 181 D CA 1.551 55.448 54.000 -0.171 0.000 0.829 181 D CB -0.504 40.220 40.800 -0.127 0.000 0.961 181 D HN 0.707 nan 8.370 nan 0.000 0.460 182 Y N 1.311 121.400 120.300 -0.353 0.000 2.097 182 Y HA -0.213 4.339 4.550 0.003 0.000 0.282 182 Y C 2.159 177.884 175.900 -0.291 0.000 1.152 182 Y CA 1.388 59.273 58.100 -0.358 0.000 1.136 182 Y CB -0.249 37.797 38.460 -0.690 0.000 0.975 182 Y HN -0.098 nan 8.280 nan 0.000 0.498 183 L N 0.469 121.320 121.223 -0.619 0.000 2.083 183 L HA -0.247 4.095 4.340 0.003 0.000 0.209 183 L C 2.119 178.781 176.870 -0.346 0.000 1.083 183 L CA 1.249 55.656 54.840 -0.722 0.000 0.752 183 L CB -0.718 40.815 42.059 -0.877 0.000 0.899 183 L HN 0.342 nan 8.230 nan 0.000 0.433 184 N N 0.327 118.814 118.700 -0.356 0.000 2.188 184 N HA -0.176 4.565 4.740 0.003 0.000 0.184 184 N C 1.764 177.124 175.510 -0.250 0.000 1.018 184 N CA 1.012 53.806 53.050 -0.426 0.000 0.858 184 N CB -0.101 37.943 38.487 -0.737 0.000 0.989 184 N HN 0.305 nan 8.380 nan 0.000 0.426 185 K N 0.416 120.714 120.400 -0.171 0.000 2.063 185 K HA -0.108 4.213 4.320 0.003 0.000 0.208 185 K C 1.625 178.212 176.600 -0.022 0.000 1.048 185 K CA 0.862 57.114 56.287 -0.057 0.000 0.928 185 K CB -0.020 32.465 32.500 -0.026 0.000 0.713 185 K HN -0.045 nan 8.250 nan 0.000 0.442 186 L N 1.479 122.654 121.223 -0.081 0.000 2.046 186 L HA -0.130 4.212 4.340 0.003 0.000 0.208 186 L C 2.196 179.099 176.870 0.055 0.000 1.077 186 L CA 1.475 56.315 54.840 -0.000 0.000 0.747 186 L CB -0.681 41.353 42.059 -0.042 0.000 0.896 186 L HN 0.266 nan 8.230 nan 0.000 0.432 187 I N -0.484 120.117 120.570 0.052 0.000 2.179 187 I HA -0.310 3.862 4.170 0.003 0.000 0.242 187 I C 1.999 178.170 176.117 0.090 0.000 1.088 187 I CA 1.280 62.601 61.300 0.035 0.000 1.357 187 I CB -0.325 37.703 38.000 0.047 0.000 1.051 187 I HN 0.230 nan 8.210 nan 0.000 0.409 188 D N 0.775 121.246 120.400 0.118 0.000 2.178 188 D HA -0.112 4.529 4.640 0.003 0.000 0.201 188 D C 2.198 178.605 176.300 0.177 0.000 0.980 188 D CA 1.149 55.249 54.000 0.167 0.000 0.842 188 D CB -0.174 40.729 40.800 0.173 0.000 0.948 188 D HN 0.334 nan 8.370 nan 0.000 0.472 189 I N -0.412 120.253 120.570 0.158 0.000 2.361 189 I HA -0.124 4.048 4.170 0.003 0.000 0.251 189 I C 1.640 177.885 176.117 0.212 0.000 1.133 189 I CA 1.407 62.817 61.300 0.183 0.000 1.413 189 I CB 0.038 38.156 38.000 0.196 0.000 1.073 189 I HN 0.195 nan 8.210 nan 0.000 0.424 190 G N -0.195 108.707 108.800 0.170 0.000 2.276 190 G HA2 -0.134 3.827 3.960 0.003 0.000 0.177 190 G HA3 -0.134 3.827 3.960 0.003 0.000 0.177 190 G C 0.128 175.019 174.900 -0.014 0.000 1.017 190 G CA -0.414 44.804 45.100 0.196 0.000 0.750 190 G HN 0.032 nan 8.290 nan 0.000 0.506 191 V N 1.070 120.922 119.914 -0.104 0.000 2.872 191 V HA 0.404 4.526 4.120 0.003 0.000 0.307 191 V C 1.710 177.573 176.094 -0.386 0.000 1.072 191 V CA 1.290 63.423 62.300 -0.278 0.000 1.148 191 V CB 1.512 33.162 31.823 -0.289 0.000 0.954 191 V HN 0.839 nan 8.190 nan 0.000 0.490 192 A N 2.900 125.395 122.820 -0.541 0.000 2.169 192 A HA 0.656 4.978 4.320 0.003 0.000 0.210 192 A C 0.919 178.262 177.584 -0.402 0.000 1.168 192 A CA 0.854 52.553 52.037 -0.563 0.000 0.813 192 A CB 0.035 18.747 19.000 -0.480 0.000 0.861 192 A HN 1.390 nan 8.150 nan 0.000 0.481 193 G N -2.001 106.476 108.800 -0.538 0.000 2.317 193 G HA2 0.453 4.415 3.960 0.003 0.000 0.293 193 G HA3 0.453 4.415 3.960 0.003 0.000 0.293 193 G C -1.675 172.787 174.900 -0.730 0.000 1.287 193 G CA -0.748 44.124 45.100 -0.379 0.000 0.850 193 G HN 0.241 nan 8.290 nan 0.000 0.515 194 F N 0.027 119.929 119.950 -0.081 0.000 2.574 194 F HA 0.589 5.117 4.527 0.003 0.000 0.313 194 F C 0.335 175.616 175.800 -0.865 0.000 1.130 194 F CA -0.846 56.968 58.000 -0.309 0.000 0.936 194 F CB 2.494 41.339 39.000 -0.258 0.000 1.219 194 F HN 0.477 nan 8.300 nan 0.000 0.445 195 R N 4.023 124.020 120.500 -0.839 0.000 2.296 195 R HA 0.335 4.676 4.340 0.003 0.000 0.323 195 R C -0.830 175.272 176.300 -0.332 0.000 1.067 195 R CA -0.365 55.137 56.100 -0.998 0.000 0.946 195 R CB 0.288 30.257 30.300 -0.552 0.000 0.991 195 R HN 0.524 nan 8.270 nan 0.000 0.448 196 I N 4.736 125.142 120.570 -0.274 0.000 2.294 196 I HA 0.032 4.204 4.170 0.003 0.000 0.295 196 I C 0.285 176.392 176.117 -0.016 0.000 1.098 196 I CA -0.489 60.748 61.300 -0.105 0.000 1.277 196 I CB 0.089 38.036 38.000 -0.088 0.000 1.434 196 I HN 0.655 nan 8.210 nan 0.000 0.498 197 D N 5.641 126.077 120.400 0.060 0.000 2.443 197 D HA 0.301 4.943 4.640 0.003 0.000 0.239 197 D C 0.972 177.361 176.300 0.150 0.000 1.136 197 D CA 0.471 54.567 54.000 0.161 0.000 0.879 197 D CB 0.788 41.758 40.800 0.283 0.000 1.195 197 D HN 0.778 nan 8.370 nan 0.000 0.443 198 A N 2.756 125.683 122.820 0.179 0.000 2.791 198 A HA -0.233 4.089 4.320 0.003 0.000 0.292 198 A C 1.786 179.462 177.584 0.153 0.000 1.487 198 A CA 1.115 53.297 52.037 0.241 0.000 0.760 198 A CB -2.144 17.061 19.000 0.343 0.000 1.031 198 A HN 0.449 nan 8.150 nan 0.000 0.503 199 S N -0.671 115.032 115.700 0.005 0.000 2.419 199 S HA -0.139 4.333 4.470 0.003 0.000 0.233 199 S C 1.823 176.294 174.600 -0.215 0.000 1.016 199 S CA 1.412 59.547 58.200 -0.107 0.000 0.974 199 S CB -0.137 62.909 63.200 -0.257 0.000 0.786 199 S HN 0.837 nan 8.310 nan 0.000 0.492 200 K N 0.779 121.002 120.400 -0.296 0.000 2.152 200 K HA -0.161 4.160 4.320 0.003 0.000 0.206 200 K C 1.023 177.420 176.600 -0.338 0.000 1.048 200 K CA 1.256 57.337 56.287 -0.343 0.000 0.933 200 K CB -0.136 32.107 32.500 -0.428 0.000 0.721 200 K HN 0.471 nan 8.250 nan 0.000 0.447 201 H N -0.663 118.385 119.070 -0.037 0.000 2.524 201 H HA 0.192 4.750 4.556 0.003 0.000 0.280 201 H C 0.043 175.321 175.328 -0.083 0.000 1.018 201 H CA 0.258 56.266 56.048 -0.067 0.000 1.165 201 H CB 0.111 29.872 29.762 -0.001 0.000 1.411 201 H HN 0.177 nan 8.280 nan 0.000 0.569 202 M N -0.397 119.209 119.600 0.010 0.000 2.602 202 M HA 0.204 4.686 4.480 0.003 0.000 0.312 202 M C -0.956 175.321 176.300 -0.039 0.000 1.181 202 M CA -0.901 54.410 55.300 0.018 0.000 0.910 202 M CB 2.381 35.053 32.600 0.121 0.000 1.723 202 M HN 0.006 nan 8.290 nan 0.000 0.459 203 W N 2.056 123.386 121.300 0.049 0.000 2.253 203 W HA 0.211 4.873 4.660 0.003 0.000 0.322 203 W C -1.757 174.734 176.519 -0.046 0.000 1.342 203 W CA -0.942 56.382 57.345 -0.035 0.000 1.218 203 W CB -0.304 29.122 29.460 -0.057 0.000 1.205 203 W HN 0.484 nan 8.180 nan 0.000 0.551 204 P HA -0.240 nan 4.420 nan 0.000 0.216 204 P C 1.708 179.027 177.300 0.031 0.000 1.154 204 P CA 2.642 65.668 63.100 -0.123 0.000 0.865 204 P CB 0.062 31.532 31.700 -0.383 0.000 0.789 205 G N -0.803 108.037 108.800 0.066 0.000 2.422 205 G HA2 -0.209 3.753 3.960 0.003 0.000 0.218 205 G HA3 -0.209 3.753 3.960 0.003 0.000 0.218 205 G C 1.220 176.154 174.900 0.058 0.000 1.140 205 G CA 0.685 45.810 45.100 0.042 0.000 0.775 205 G HN 0.175 nan 8.290 nan 0.000 0.545 206 D N 0.739 121.207 120.400 0.114 0.000 2.097 206 D HA -0.060 4.582 4.640 0.003 0.000 0.197 206 D C 2.554 178.897 176.300 0.071 0.000 0.984 206 D CA 0.419 54.479 54.000 0.100 0.000 0.826 206 D CB -0.193 40.708 40.800 0.169 0.000 0.973 206 D HN 0.343 nan 8.370 nan 0.000 0.460 207 I N 0.605 121.231 120.570 0.093 0.000 2.163 207 I HA -0.296 3.875 4.170 0.003 0.000 0.243 207 I C 2.296 178.431 176.117 0.030 0.000 1.085 207 I CA 1.013 62.352 61.300 0.064 0.000 1.347 207 I CB -0.160 37.910 38.000 0.117 0.000 1.044 207 I HN -0.062 nan 8.210 nan 0.000 0.408 208 K N 1.647 122.070 120.400 0.039 0.000 2.074 208 K HA -0.178 4.143 4.320 0.003 0.000 0.209 208 K C 1.997 178.599 176.600 0.003 0.000 1.048 208 K CA 1.926 58.225 56.287 0.020 0.000 0.926 208 K CB -0.429 32.085 32.500 0.024 0.000 0.713 208 K HN 0.314 nan 8.250 nan 0.000 0.444 209 A N -0.203 122.620 122.820 0.005 0.000 1.969 209 A HA -0.045 4.277 4.320 0.003 0.000 0.218 209 A C 2.272 179.843 177.584 -0.022 0.000 1.169 209 A CA 1.533 53.567 52.037 -0.005 0.000 0.635 209 A CB -0.517 18.483 19.000 0.001 0.000 0.810 209 A HN 0.128 nan 8.150 nan 0.000 0.445 210 V N -0.239 119.655 119.914 -0.032 0.000 2.307 210 V HA -0.196 3.926 4.120 0.003 0.000 0.245 210 V C 2.427 178.471 176.094 -0.083 0.000 1.045 210 V CA 1.657 63.915 62.300 -0.070 0.000 1.024 210 V CB -0.709 31.061 31.823 -0.089 0.000 0.651 210 V HN 0.460 nan 8.190 nan 0.000 0.449 211 L N 0.076 121.259 121.223 -0.067 0.000 2.131 211 L HA -0.138 4.203 4.340 0.003 0.000 0.210 211 L C 2.029 178.873 176.870 -0.043 0.000 1.092 211 L CA 1.690 56.491 54.840 -0.066 0.000 0.759 211 L CB -1.281 40.750 42.059 -0.047 0.000 0.903 211 L HN 0.344 nan 8.230 nan 0.000 0.435 212 D N -0.431 119.951 120.400 -0.029 0.000 2.351 212 D HA -0.138 4.503 4.640 0.003 0.000 0.216 212 D C 1.824 178.118 176.300 -0.011 0.000 0.968 212 D CA 0.754 54.746 54.000 -0.014 0.000 0.899 212 D CB 0.104 40.900 40.800 -0.007 0.000 0.907 212 D HN 0.308 nan 8.370 nan 0.000 0.514 213 K N -0.370 120.013 120.400 -0.028 0.000 2.404 213 K HA 0.173 4.494 4.320 0.003 0.000 0.194 213 K C 0.482 177.076 176.600 -0.011 0.000 1.023 213 K CA -0.040 56.233 56.287 -0.022 0.000 1.094 213 K CB 0.658 33.127 32.500 -0.052 0.000 0.841 213 K HN 0.066 nan 8.250 nan 0.000 0.523 214 L N 1.337 122.550 121.223 -0.017 0.000 2.350 214 L HA 0.199 4.541 4.340 0.003 0.000 0.275 214 L C 0.453 177.384 176.870 0.102 0.000 1.099 214 L CA -0.582 54.245 54.840 -0.022 0.000 0.808 214 L CB 0.696 42.736 42.059 -0.031 0.000 1.149 214 L HN 0.227 nan 8.230 nan 0.000 0.442 215 H N 1.579 120.639 119.070 -0.017 0.000 2.852 215 H HA 0.037 4.595 4.556 0.003 0.000 0.362 215 H C -0.100 175.218 175.328 -0.018 0.000 1.122 215 H CA -0.910 55.131 56.048 -0.013 0.000 1.419 215 H CB 0.606 30.365 29.762 -0.005 0.000 1.401 215 H HN 0.511 nan 8.280 nan 0.000 0.609 216 N N 1.295 120.051 118.700 0.094 0.000 2.416 216 N HA -0.011 4.731 4.740 0.003 0.000 0.246 216 N C 0.054 175.576 175.510 0.022 0.000 1.260 216 N CA -0.052 53.016 53.050 0.029 0.000 0.897 216 N CB 0.504 38.997 38.487 0.010 0.000 1.110 216 N HN 0.327 nan 8.380 nan 0.000 0.439 217 L N 0.980 122.164 121.223 -0.066 0.000 2.476 217 L HA 0.087 4.429 4.340 0.003 0.000 0.264 217 L C 1.226 178.148 176.870 0.086 0.000 1.224 217 L CA -0.392 54.362 54.840 -0.144 0.000 0.821 217 L CB 0.152 41.821 42.059 -0.649 0.000 1.101 217 L HN 0.500 nan 8.230 nan 0.000 0.488 218 N N 0.750 119.602 118.700 0.253 0.000 2.452 218 N HA -0.035 4.706 4.740 0.003 0.000 0.266 218 N C 0.805 176.517 175.510 0.336 0.000 1.175 218 N CA 0.114 53.347 53.050 0.305 0.000 0.945 218 N CB 1.237 39.972 38.487 0.414 0.000 1.063 218 N HN 0.678 nan 8.380 nan 0.000 0.472 219 T N 0.642 115.274 114.554 0.131 0.000 3.160 219 T HA 0.015 4.367 4.350 0.003 0.000 0.257 219 T C 1.147 175.804 174.700 -0.071 0.000 1.147 219 T CA 0.190 62.333 62.100 0.073 0.000 1.064 219 T CB -0.048 68.832 68.868 0.020 0.000 0.949 219 T HN 0.346 nan 8.240 nan 0.000 0.526 220 N N 0.765 119.327 118.700 -0.229 0.000 2.205 220 N HA -0.059 4.683 4.740 0.003 0.000 0.186 220 N C 0.824 175.945 175.510 -0.647 0.000 1.015 220 N CA 1.194 53.868 53.050 -0.626 0.000 0.862 220 N CB -0.176 37.545 38.487 -1.277 0.000 0.986 220 N HN 0.668 nan 8.380 nan 0.000 0.429 221 W N -1.631 119.593 121.300 -0.126 0.000 2.520 221 W HA 0.300 4.962 4.660 0.003 0.000 0.272 221 W C -0.413 175.757 176.519 -0.582 0.000 0.984 221 W CA -0.269 56.834 57.345 -0.403 0.000 1.314 221 W CB 0.145 29.226 29.460 -0.631 0.000 0.945 221 W HN -0.178 nan 8.180 nan 0.000 0.596 222 F N 1.078 121.127 119.950 0.166 0.000 2.546 222 F HA 0.494 5.023 4.527 0.003 0.000 0.320 222 F C -1.989 173.835 175.800 0.041 0.000 1.076 222 F CA -2.668 55.386 58.000 0.090 0.000 0.928 222 F CB 0.296 39.345 39.000 0.080 0.000 1.189 222 F HN -0.469 nan 8.300 nan 0.000 0.465 223 P HA 0.076 nan 4.420 nan 0.000 0.265 223 P C -0.638 176.728 177.300 0.109 0.000 1.187 223 P CA -0.187 62.983 63.100 0.117 0.000 0.766 223 P CB 0.300 32.054 31.700 0.091 0.000 0.820 224 A N 3.150 126.008 122.820 0.064 0.000 2.586 224 A HA 0.350 4.672 4.320 0.003 0.000 0.231 224 A C 1.593 179.200 177.584 0.039 0.000 1.055 224 A CA 0.825 52.888 52.037 0.044 0.000 0.756 224 A CB -1.321 17.692 19.000 0.022 0.000 0.988 224 A HN 0.953 nan 8.150 nan 0.000 0.509 225 G N 1.125 109.941 108.800 0.027 0.000 2.148 225 G HA2 -0.194 3.767 3.960 0.003 0.000 0.254 225 G HA3 -0.194 3.767 3.960 0.003 0.000 0.254 225 G C 0.371 175.281 174.900 0.017 0.000 0.981 225 G CA 0.413 45.524 45.100 0.018 0.000 0.670 225 G HN 1.287 nan 8.290 nan 0.000 0.528 226 S N 1.486 117.197 115.700 0.018 0.000 2.499 226 S HA 0.512 4.984 4.470 0.003 0.000 0.275 226 S C 0.754 175.325 174.600 -0.049 0.000 1.257 226 S CA -0.529 57.667 58.200 -0.008 0.000 1.050 226 S CB 0.893 64.092 63.200 -0.001 0.000 0.937 226 S HN 0.417 nan 8.310 nan 0.000 0.490 227 R N 3.568 124.046 120.500 -0.036 0.000 2.410 227 R HA 0.326 4.668 4.340 0.003 0.000 0.288 227 R C -2.635 173.634 176.300 -0.052 0.000 1.051 227 R CA -2.322 53.757 56.100 -0.035 0.000 1.021 227 R CB 0.002 30.291 30.300 -0.018 0.000 1.032 227 R HN 0.381 nan 8.270 nan 0.000 0.481 228 P HA -0.062 nan 4.420 nan 0.000 0.265 228 P C -0.263 177.093 177.300 0.092 0.000 1.193 228 P CA 0.127 63.209 63.100 -0.031 0.000 0.765 228 P CB 0.241 31.955 31.700 0.024 0.000 0.823 229 F N 4.365 124.292 119.950 -0.039 0.000 2.608 229 F HA 0.088 4.616 4.527 0.003 0.000 0.380 229 F C 0.166 176.010 175.800 0.073 0.000 1.083 229 F CA -0.190 57.824 58.000 0.023 0.000 1.266 229 F CB 0.279 39.338 39.000 0.099 0.000 1.076 229 F HN 0.136 nan 8.300 nan 0.000 0.574 230 I N 8.807 129.229 120.570 -0.247 0.000 2.410 230 I HA 0.230 4.402 4.170 0.003 0.000 0.286 230 I C -0.799 175.051 176.117 -0.444 0.000 1.009 230 I CA -0.602 60.510 61.300 -0.314 0.000 1.111 230 I CB 1.044 38.962 38.000 -0.137 0.000 1.262 230 I HN 0.469 nan 8.210 nan 0.000 0.443 231 F N 3.743 123.333 119.950 -0.601 0.000 2.493 231 F HA 0.701 5.230 4.527 0.003 0.000 0.329 231 F C -0.299 175.412 175.800 -0.148 0.000 1.126 231 F CA -0.897 56.881 58.000 -0.372 0.000 0.937 231 F CB 1.140 39.877 39.000 -0.439 0.000 1.146 231 F HN 0.345 nan 8.300 nan 0.000 0.442 232 Q N 2.579 122.409 119.800 0.049 0.000 2.290 232 Q HA 0.180 4.521 4.340 0.003 0.000 0.259 232 Q C -0.542 175.489 176.000 0.051 0.000 0.941 232 Q CA -0.713 55.084 55.803 -0.009 0.000 0.912 232 Q CB 2.140 30.866 28.738 -0.019 0.000 1.244 232 Q HN 0.686 nan 8.270 nan 0.000 0.441 233 E N 3.185 123.418 120.200 0.055 0.000 2.081 233 E HA 0.120 4.471 4.350 0.003 0.000 0.270 233 E C -1.275 175.349 176.600 0.039 0.000 1.180 233 E CA -0.114 56.381 56.400 0.158 0.000 0.926 233 E CB 0.384 30.193 29.700 0.182 0.000 1.035 233 E HN 0.307 nan 8.360 nan 0.000 0.418 234 V N 7.128 127.081 119.914 0.066 0.000 2.407 234 V HA 0.292 4.414 4.120 0.003 0.000 0.291 234 V C 0.193 176.337 176.094 0.083 0.000 1.018 234 V CA -0.689 61.566 62.300 -0.075 0.000 0.842 234 V CB 1.489 33.159 31.823 -0.254 0.000 0.996 234 V HN 0.571 nan 8.190 nan 0.000 0.426 235 I N 4.444 124.938 120.570 -0.127 0.000 2.347 235 I HA 0.291 4.463 4.170 0.003 0.000 0.294 235 I C -0.307 175.745 176.117 -0.109 0.000 1.090 235 I CA 0.381 61.518 61.300 -0.273 0.000 1.314 235 I CB 0.483 38.137 38.000 -0.576 0.000 1.423 235 I HN 0.582 nan 8.210 nan 0.000 0.503 236 D N 7.395 127.806 120.400 0.018 0.000 2.389 236 D HA 0.254 4.896 4.640 0.003 0.000 0.256 236 D C 0.133 176.461 176.300 0.046 0.000 1.239 236 D CA -0.377 53.634 54.000 0.019 0.000 0.925 236 D CB 1.061 41.887 40.800 0.043 0.000 1.145 236 D HN 0.387 nan 8.370 nan 0.000 0.542 237 L N 2.683 123.918 121.223 0.020 0.000 2.629 237 L HA 0.438 4.780 4.340 0.003 0.000 0.230 237 L C 1.139 178.037 176.870 0.048 0.000 1.151 237 L CA 0.194 55.060 54.840 0.043 0.000 0.924 237 L CB -0.598 41.480 42.059 0.031 0.000 1.137 237 L HN 0.653 nan 8.230 nan 0.000 0.457 238 G N -0.930 107.894 108.800 0.039 0.000 2.690 238 G HA2 0.107 4.069 3.960 0.003 0.000 0.686 238 G HA3 0.107 4.069 3.960 0.003 0.000 0.686 238 G C 0.430 175.343 174.900 0.021 0.000 1.277 238 G CA -0.522 44.601 45.100 0.038 0.000 0.799 238 G HN 0.475 nan 8.290 nan 0.000 0.613 239 G N -0.339 108.472 108.800 0.018 0.000 2.273 239 G HA2 0.035 3.996 3.960 0.003 0.000 0.280 239 G HA3 0.035 3.996 3.960 0.003 0.000 0.280 239 G C 0.181 175.087 174.900 0.011 0.000 1.047 239 G CA 1.805 46.913 45.100 0.013 0.000 0.869 239 G HN 1.193 nan 8.290 nan 0.000 0.502 240 E N -2.068 118.139 120.200 0.012 0.000 2.456 240 E HA 0.659 5.010 4.350 0.003 0.000 0.276 240 E C 1.159 177.771 176.600 0.020 0.000 0.981 240 E CA -0.520 55.891 56.400 0.018 0.000 0.814 240 E CB 1.085 30.791 29.700 0.009 0.000 1.382 240 E HN 0.410 nan 8.360 nan 0.000 0.459 241 A N 0.832 123.670 122.820 0.030 0.000 1.897 241 A HA 0.058 4.380 4.320 0.003 0.000 0.215 241 A C 0.972 178.557 177.584 0.002 0.000 1.181 241 A CA 0.922 52.971 52.037 0.020 0.000 0.620 241 A CB -0.248 18.767 19.000 0.025 0.000 0.821 241 A HN 0.453 nan 8.150 nan 0.000 0.443 242 I N 0.889 121.460 120.570 0.001 0.000 2.342 242 I HA 0.187 4.359 4.170 0.003 0.000 0.291 242 I C -0.274 175.855 176.117 0.021 0.000 1.010 242 I CA -0.259 61.038 61.300 -0.003 0.000 1.308 242 I CB 1.330 39.322 38.000 -0.013 0.000 1.400 242 I HN 0.146 nan 8.210 nan 0.000 0.488 243 K N 4.095 124.508 120.400 0.021 0.000 2.207 243 K HA 0.369 4.691 4.320 0.003 0.000 0.255 243 K C 0.689 177.315 176.600 0.043 0.000 0.941 243 K CA -0.638 55.656 56.287 0.011 0.000 0.825 243 K CB 1.969 34.448 32.500 -0.034 0.000 1.119 243 K HN 0.476 nan 8.250 nan 0.000 0.430 244 S N 0.947 116.666 115.700 0.032 0.000 2.380 244 S HA -0.202 4.270 4.470 0.003 0.000 0.229 244 S C 1.903 176.352 174.600 -0.252 0.000 1.043 244 S CA 2.279 60.509 58.200 0.050 0.000 1.038 244 S CB -0.223 63.060 63.200 0.139 0.000 0.872 244 S HN 0.810 nan 8.310 nan 0.000 0.456 245 S N 1.443 116.764 115.700 -0.630 0.000 2.442 245 S HA -0.097 4.375 4.470 0.003 0.000 0.236 245 S C 1.414 175.533 174.600 -0.802 0.000 1.007 245 S CA 0.905 58.195 58.200 -1.517 0.000 0.965 245 S CB -0.511 62.226 63.200 -0.771 0.000 0.773 245 S HN 0.580 nan 8.310 nan 0.000 0.504 246 E N 0.086 120.070 120.200 -0.360 0.000 2.331 246 E HA -0.133 4.219 4.350 0.003 0.000 0.199 246 E C 0.633 177.001 176.600 -0.388 0.000 1.008 246 E CA 1.190 57.392 56.400 -0.331 0.000 0.843 246 E CB -0.243 29.231 29.700 -0.378 0.000 0.761 246 E HN 0.820 nan 8.360 nan 0.000 0.507 247 Y N -1.968 118.260 120.300 -0.119 0.000 2.467 247 Y HA 0.097 4.649 4.550 0.003 0.000 0.250 247 Y C 1.202 177.249 175.900 0.245 0.000 1.155 247 Y CA -0.505 57.629 58.100 0.057 0.000 1.249 247 Y CB 0.430 38.933 38.460 0.072 0.000 1.146 247 Y HN -0.006 nan 8.280 nan 0.000 0.524 248 F N 0.023 120.102 119.950 0.215 0.000 2.269 248 F HA -0.087 4.441 4.527 0.003 0.000 0.301 248 F C 2.288 178.253 175.800 0.275 0.000 1.082 248 F CA 1.052 59.187 58.000 0.225 0.000 1.360 248 F CB -1.229 37.855 39.000 0.140 0.000 1.041 248 F HN 0.113 nan 8.300 nan 0.000 0.512 249 G N -0.587 108.433 108.800 0.367 0.000 2.509 249 G HA2 -0.214 3.748 3.960 0.003 0.000 0.218 249 G HA3 -0.214 3.748 3.960 0.003 0.000 0.218 249 G C 1.563 176.591 174.900 0.213 0.000 1.124 249 G CA 0.546 45.811 45.100 0.274 0.000 0.776 249 G HN 0.258 nan 8.290 nan 0.000 0.547 250 N N 0.277 119.096 118.700 0.198 0.000 2.388 250 N HA 0.252 4.994 4.740 0.003 0.000 0.176 250 N C 1.063 176.547 175.510 -0.043 0.000 1.062 250 N CA 0.989 54.088 53.050 0.082 0.000 0.895 250 N CB 1.069 39.631 38.487 0.126 0.000 1.018 250 N HN 0.447 nan 8.380 nan 0.000 0.456 251 G N -0.354 108.456 108.800 0.017 0.000 2.352 251 G HA2 0.075 4.037 3.960 0.003 0.000 0.283 251 G HA3 0.075 4.037 3.960 0.003 0.000 0.283 251 G C -1.252 173.822 174.900 0.291 0.000 1.308 251 G CA -0.942 44.091 45.100 -0.111 0.000 0.892 251 G HN -0.045 nan 8.290 nan 0.000 0.504 252 R N -1.240 119.412 120.500 0.254 0.000 2.726 252 R HA 0.570 4.912 4.340 0.003 0.000 0.272 252 R C -0.435 176.007 176.300 0.237 0.000 1.097 252 R CA -0.230 56.032 56.100 0.270 0.000 1.198 252 R CB 0.901 31.345 30.300 0.239 0.000 1.114 252 R HN 0.365 nan 8.270 nan 0.000 0.550 253 V N 0.280 120.340 119.914 0.244 0.000 2.789 253 V HA 0.147 4.269 4.120 0.003 0.000 0.311 253 V C 0.012 176.229 176.094 0.206 0.000 1.073 253 V CA -1.069 61.378 62.300 0.244 0.000 0.921 253 V CB 2.056 34.081 31.823 0.336 0.000 1.009 253 V HN 0.968 nan 8.190 nan 0.000 0.426 254 T N 0.241 114.929 114.554 0.222 0.000 2.831 254 T HA 0.156 4.507 4.350 0.003 0.000 0.291 254 T C -0.047 174.736 174.700 0.139 0.000 0.981 254 T CA -0.093 62.134 62.100 0.213 0.000 1.174 254 T CB 0.493 69.512 68.868 0.251 0.000 0.929 254 T HN 0.702 nan 8.240 nan 0.000 0.532 255 E N 2.658 122.831 120.200 -0.045 0.000 1.998 255 E HA 0.301 4.653 4.350 0.003 0.000 0.257 255 E C -0.305 176.076 176.600 -0.365 0.000 1.038 255 E CA -0.986 55.330 56.400 -0.140 0.000 0.869 255 E CB -0.623 28.982 29.700 -0.158 0.000 1.135 255 E HN 0.684 nan 8.360 nan 0.000 0.430 256 F N 2.380 122.241 119.950 -0.148 0.000 2.502 256 F HA 0.025 4.554 4.527 0.003 0.000 0.298 256 F C 1.729 177.402 175.800 -0.212 0.000 1.111 256 F CA 0.656 58.561 58.000 -0.159 0.000 1.445 256 F CB 0.177 39.188 39.000 0.020 0.000 1.081 256 F HN 0.379 nan 8.300 nan 0.000 0.558 257 K N -0.834 119.485 120.400 -0.134 0.000 2.152 257 K HA -0.251 4.071 4.320 0.003 0.000 0.206 257 K C 1.797 178.147 176.600 -0.418 0.000 1.048 257 K CA 1.474 57.617 56.287 -0.240 0.000 0.933 257 K CB -0.435 31.855 32.500 -0.349 0.000 0.721 257 K HN 0.285 nan 8.250 nan 0.000 0.447 258 Y N 1.071 120.899 120.300 -0.788 0.000 2.089 258 Y HA -0.211 4.341 4.550 0.003 0.000 0.282 258 Y C 2.412 178.200 175.900 -0.187 0.000 1.139 258 Y CA 2.037 59.736 58.100 -0.668 0.000 1.123 258 Y CB -0.661 37.410 38.460 -0.648 0.000 0.980 258 Y HN 0.038 nan 8.280 nan 0.000 0.493 259 G N -0.839 107.930 108.800 -0.051 0.000 2.421 259 G HA2 -0.138 3.824 3.960 0.003 0.000 0.217 259 G HA3 -0.138 3.824 3.960 0.003 0.000 0.217 259 G C 1.759 176.673 174.900 0.024 0.000 1.143 259 G CA 0.725 45.832 45.100 0.012 0.000 0.784 259 G HN 0.605 nan 8.290 nan 0.000 0.541 260 A N 1.019 123.863 122.820 0.041 0.000 1.858 260 A HA 0.006 4.328 4.320 0.003 0.000 0.216 260 A C 2.385 180.021 177.584 0.087 0.000 1.190 260 A CA 1.821 53.907 52.037 0.083 0.000 0.617 260 A CB -0.274 18.790 19.000 0.107 0.000 0.827 260 A HN 0.189 nan 8.150 nan 0.000 0.443 261 K N -0.757 119.719 120.400 0.127 0.000 2.057 261 K HA -0.053 4.269 4.320 0.003 0.000 0.206 261 K C 1.914 178.527 176.600 0.022 0.000 1.050 261 K CA 1.139 57.555 56.287 0.215 0.000 0.935 261 K CB -0.769 32.008 32.500 0.460 0.000 0.715 261 K HN 0.434 nan 8.250 nan 0.000 0.439 262 L N 0.808 121.979 121.223 -0.085 0.000 2.072 262 L HA -0.001 4.340 4.340 0.003 0.000 0.205 262 L C 2.113 178.782 176.870 -0.334 0.000 1.079 262 L CA 1.991 56.576 54.840 -0.426 0.000 0.752 262 L CB -1.052 40.710 42.059 -0.495 0.000 0.906 262 L HN 0.204 nan 8.230 nan 0.000 0.436 263 G N -1.649 107.038 108.800 -0.188 0.000 2.446 263 G HA2 -0.279 3.683 3.960 0.003 0.000 0.217 263 G HA3 -0.279 3.683 3.960 0.003 0.000 0.217 263 G C 1.433 176.167 174.900 -0.277 0.000 1.168 263 G CA 1.298 46.277 45.100 -0.202 0.000 0.771 263 G HN 0.429 nan 8.290 nan 0.000 0.551 264 T N 0.756 115.220 114.554 -0.151 0.000 2.746 264 T HA -0.105 4.246 4.350 0.003 0.000 0.267 264 T C 2.527 177.154 174.700 -0.121 0.000 1.039 264 T CA 1.211 63.264 62.100 -0.078 0.000 1.142 264 T CB -0.267 68.675 68.868 0.123 0.000 0.866 264 T HN 0.067 nan 8.240 nan 0.000 0.444 265 V N 1.104 120.925 119.914 -0.156 0.000 2.295 265 V HA -0.127 3.994 4.120 0.003 0.000 0.246 265 V C 2.646 178.553 176.094 -0.311 0.000 1.049 265 V CA 1.376 63.548 62.300 -0.213 0.000 1.024 265 V CB -0.589 31.022 31.823 -0.353 0.000 0.648 265 V HN 0.309 nan 8.190 nan 0.000 0.447 266 V N -0.296 119.386 119.914 -0.388 0.000 2.667 266 V HA -0.149 3.973 4.120 0.003 0.000 0.252 266 V C 2.406 178.299 176.094 -0.334 0.000 1.065 266 V CA 1.551 63.622 62.300 -0.382 0.000 1.083 266 V CB -0.775 30.811 31.823 -0.396 0.000 0.692 266 V HN 0.465 nan 8.190 nan 0.000 0.468 267 R N 0.084 120.329 120.500 -0.426 0.000 2.280 267 R HA 0.021 4.362 4.340 0.003 0.000 0.207 267 R C 0.625 176.718 176.300 -0.344 0.000 1.043 267 R CA 0.139 55.904 56.100 -0.559 0.000 1.006 267 R CB -0.140 29.395 30.300 -1.276 0.000 0.885 267 R HN 0.411 nan 8.270 nan 0.000 0.467 268 K N -0.382 119.892 120.400 -0.211 0.000 3.150 268 K HA -0.174 4.148 4.320 0.003 0.000 0.267 268 K C -1.005 175.708 176.600 0.189 0.000 1.028 268 K CA 0.372 56.633 56.287 -0.042 0.000 0.753 268 K CB -0.918 31.557 32.500 -0.042 0.000 1.288 268 K HN 0.150 nan 8.250 nan 0.000 0.473 269 W N 0.117 121.400 121.300 -0.028 0.000 2.436 269 W HA 0.282 4.943 4.660 0.002 0.000 0.347 269 W C 1.268 177.795 176.519 0.014 0.000 1.136 269 W CA -0.912 56.429 57.345 -0.007 0.000 1.286 269 W CB 0.938 30.396 29.460 -0.003 0.000 1.253 269 W HN 0.226 nan 8.180 nan 0.000 0.617 270 S N 0.471 116.299 115.700 0.213 0.000 3.521 270 S HA -0.126 4.345 4.470 0.003 0.000 0.328 270 S C 0.994 175.671 174.600 0.129 0.000 1.165 270 S CA 1.778 60.057 58.200 0.132 0.000 0.941 270 S CB -1.568 61.723 63.200 0.152 0.000 0.951 270 S HN 1.640 nan 8.310 nan 0.000 0.539 271 G N -0.393 108.482 108.800 0.125 0.000 2.179 271 G HA2 -0.289 3.673 3.960 0.003 0.000 0.260 271 G HA3 -0.289 3.673 3.960 0.003 0.000 0.260 271 G C -0.268 174.722 174.900 0.149 0.000 0.977 271 G CA 0.410 45.582 45.100 0.121 0.000 0.641 271 G HN 0.598 nan 8.290 nan 0.000 0.533 272 E N 0.698 120.985 120.200 0.144 0.000 2.366 272 E HA 0.520 4.872 4.350 0.003 0.000 0.266 272 E C 0.450 176.964 176.600 -0.143 0.000 1.051 272 E CA 0.262 56.745 56.400 0.139 0.000 0.884 272 E CB 0.928 30.738 29.700 0.183 0.000 1.006 272 E HN 0.547 nan 8.360 nan 0.000 0.417 273 K N 1.784 121.878 120.400 -0.510 0.000 2.435 273 K HA 0.339 4.661 4.320 0.003 0.000 0.251 273 K C 0.953 177.274 176.600 -0.466 0.000 0.954 273 K CA -0.632 55.306 56.287 -0.582 0.000 0.820 273 K CB 1.858 33.880 32.500 -0.798 0.000 1.292 273 K HN 0.271 nan 8.250 nan 0.000 0.436 274 M N 1.054 120.444 119.600 -0.350 0.000 2.279 274 M HA -0.174 4.308 4.480 0.003 0.000 0.264 274 M C 1.687 177.930 176.300 -0.094 0.000 1.062 274 M CA 1.806 56.919 55.300 -0.312 0.000 1.099 274 M CB -0.056 32.342 32.600 -0.337 0.000 1.394 274 M HN 0.792 nan 8.290 nan 0.000 0.426 275 S N -0.767 114.889 115.700 -0.074 0.000 2.442 275 S HA -0.169 4.303 4.470 0.003 0.000 0.236 275 S C 1.545 176.341 174.600 0.328 0.000 1.007 275 S CA 0.837 59.152 58.200 0.191 0.000 0.965 275 S CB -1.043 62.202 63.200 0.076 0.000 0.773 275 S HN 0.634 nan 8.310 nan 0.000 0.504 276 Y N 1.261 121.634 120.300 0.122 0.000 2.574 276 Y HA 0.154 4.706 4.550 0.003 0.000 0.294 276 Y C 1.761 177.817 175.900 0.260 0.000 1.142 276 Y CA 0.024 58.227 58.100 0.173 0.000 1.314 276 Y CB -0.330 38.275 38.460 0.240 0.000 0.991 276 Y HN 0.278 nan 8.280 nan 0.000 0.555 277 L N 0.497 121.832 121.223 0.186 0.000 2.610 277 L HA -0.107 4.234 4.340 0.003 0.000 0.232 277 L C 2.283 178.988 176.870 -0.275 0.000 1.149 277 L CA 0.510 55.276 54.840 -0.124 0.000 0.872 277 L CB -0.320 41.419 42.059 -0.534 0.000 0.992 277 L HN 0.183 nan 8.230 nan 0.000 0.447 278 K N 2.079 122.127 120.400 -0.585 0.000 2.103 278 K HA -0.208 4.114 4.320 0.003 0.000 0.207 278 K C 1.168 177.442 176.600 -0.543 0.000 1.048 278 K CA 1.971 57.481 56.287 -1.294 0.000 0.930 278 K CB -0.042 31.776 32.500 -1.137 0.000 0.716 278 K HN 0.623 nan 8.250 nan 0.000 0.444 279 N N -0.806 117.777 118.700 -0.196 0.000 2.321 279 N HA -0.025 4.717 4.740 0.003 0.000 0.242 279 N C -0.311 175.192 175.510 -0.012 0.000 1.141 279 N CA -0.741 52.247 53.050 -0.103 0.000 0.864 279 N CB -0.059 38.394 38.487 -0.058 0.000 1.100 279 N HN 0.191 nan 8.380 nan 0.000 0.510 280 W N 1.814 122.853 121.300 -0.436 0.000 2.391 280 W HA 0.129 4.791 4.660 0.003 0.000 0.339 280 W C 0.650 176.744 176.519 -0.709 0.000 1.252 280 W CA 2.026 58.879 57.345 -0.820 0.000 1.304 280 W CB 0.484 29.404 29.460 -0.900 0.000 1.179 280 W HN 0.533 nan 8.180 nan 0.000 0.567 281 G N 3.452 111.400 108.800 -1.420 0.000 2.460 281 G HA2 -0.278 3.684 3.960 0.003 0.000 0.207 281 G HA3 -0.278 3.684 3.960 0.003 0.000 0.207 281 G C 0.498 174.880 174.900 -0.863 0.000 1.170 281 G CA 0.074 44.434 45.100 -1.233 0.000 1.151 281 G HN 0.538 nan 8.290 nan 0.000 0.575 282 E N 0.756 120.773 120.200 -0.305 0.000 2.204 282 E HA -0.053 4.299 4.350 0.003 0.000 0.195 282 E C 2.507 178.988 176.600 -0.199 0.000 0.990 282 E CA 1.034 57.354 56.400 -0.135 0.000 0.821 282 E CB -0.404 29.301 29.700 0.009 0.000 0.750 282 E HN 0.665 nan 8.360 nan 0.000 0.477 283 G N 0.094 108.766 108.800 -0.214 0.000 2.470 283 G HA2 -0.213 3.749 3.960 0.003 0.000 0.220 283 G HA3 -0.213 3.749 3.960 0.003 0.000 0.220 283 G C 0.651 175.416 174.900 -0.225 0.000 1.121 283 G CA 0.153 45.153 45.100 -0.166 0.000 0.766 283 G HN 0.261 nan 8.290 nan 0.000 0.553 284 W N 0.017 120.892 121.300 -0.708 0.000 3.353 284 W HA 0.439 5.101 4.660 0.003 0.000 0.304 284 W C 1.625 177.781 176.519 -0.604 0.000 1.273 284 W CA -0.224 56.648 57.345 -0.788 0.000 1.773 284 W CB 0.081 28.728 29.460 -1.355 0.000 1.095 284 W HN 0.301 nan 8.180 nan 0.000 0.676 285 G N -0.460 108.193 108.800 -0.245 0.000 2.132 285 G HA2 -0.286 3.675 3.960 0.003 0.000 0.234 285 G HA3 -0.286 3.675 3.960 0.003 0.000 0.234 285 G C 0.246 175.256 174.900 0.183 0.000 0.989 285 G CA -0.619 44.464 45.100 -0.029 0.000 0.676 285 G HN 0.234 nan 8.290 nan 0.000 0.522 286 F N 1.017 120.915 119.950 -0.086 0.000 2.403 286 F HA 0.516 5.044 4.527 0.003 0.000 0.320 286 F C 1.831 177.685 175.800 0.090 0.000 1.176 286 F CA -0.814 57.149 58.000 -0.061 0.000 1.206 286 F CB 0.490 39.299 39.000 -0.318 0.000 1.235 286 F HN 0.266 nan 8.300 nan 0.000 0.565 287 M N 1.379 121.209 119.600 0.384 0.000 2.184 287 M HA 0.262 4.744 4.480 0.003 0.000 0.296 287 M C -2.693 173.756 176.300 0.247 0.000 1.165 287 M CA -1.418 54.087 55.300 0.341 0.000 1.175 287 M CB -0.614 32.213 32.600 0.378 0.000 1.392 287 M HN 0.074 nan 8.290 nan 0.000 0.457 288 P HA 0.008 nan 4.420 nan 0.000 0.266 288 P C 0.251 177.462 177.300 -0.148 0.000 1.195 288 P CA 0.108 63.182 63.100 -0.044 0.000 0.768 288 P CB 0.756 32.342 31.700 -0.189 0.000 0.838 289 S N 2.476 118.060 115.700 -0.192 0.000 2.374 289 S HA -0.212 4.260 4.470 0.003 0.000 0.227 289 S C 1.243 175.609 174.600 -0.390 0.000 1.037 289 S CA 2.073 59.923 58.200 -0.584 0.000 1.024 289 S CB -0.947 62.027 63.200 -0.378 0.000 0.861 289 S HN 0.638 nan 8.310 nan 0.000 0.456 290 D N -0.448 119.794 120.400 -0.263 0.000 2.352 290 D HA 0.016 4.658 4.640 0.003 0.000 0.232 290 D C 1.471 177.624 176.300 -0.244 0.000 1.055 290 D CA 0.194 54.062 54.000 -0.221 0.000 0.891 290 D CB -0.219 40.455 40.800 -0.210 0.000 0.897 290 D HN 0.272 nan 8.370 nan 0.000 0.529 291 R N -0.062 120.262 120.500 -0.293 0.000 2.404 291 R HA 0.411 4.753 4.340 0.003 0.000 0.237 291 R C 0.182 176.429 176.300 -0.088 0.000 0.907 291 R CA -0.014 55.929 56.100 -0.262 0.000 1.063 291 R CB 0.561 30.441 30.300 -0.700 0.000 1.134 291 R HN 0.192 nan 8.270 nan 0.000 0.529 292 A N 1.920 124.661 122.820 -0.132 0.000 2.290 292 A HA 0.449 4.771 4.320 0.003 0.000 0.310 292 A C -0.454 177.111 177.584 -0.030 0.000 1.202 292 A CA -0.464 51.521 52.037 -0.087 0.000 0.837 292 A CB 0.803 19.670 19.000 -0.222 0.000 1.139 292 A HN 0.097 nan 8.150 nan 0.000 0.509 293 L N 5.202 126.439 121.223 0.023 0.000 2.272 293 L HA 0.629 4.971 4.340 0.003 0.000 0.289 293 L C -0.297 176.557 176.870 -0.027 0.000 1.032 293 L CA -0.158 54.690 54.840 0.014 0.000 0.810 293 L CB 0.870 42.906 42.059 -0.038 0.000 1.205 293 L HN 0.663 nan 8.230 nan 0.000 0.422 294 V N 3.279 123.102 119.914 -0.151 0.000 2.919 294 V HA 0.832 4.954 4.120 0.003 0.000 0.316 294 V C -0.769 175.183 176.094 -0.237 0.000 1.077 294 V CA -0.734 61.278 62.300 -0.480 0.000 0.977 294 V CB 1.912 33.153 31.823 -0.970 0.000 1.039 294 V HN 0.745 nan 8.190 nan 0.000 0.441 295 F N -0.881 118.823 119.950 -0.411 0.000 2.769 295 F HA 0.727 5.256 4.527 0.003 0.000 0.313 295 F C -0.095 175.698 175.800 -0.012 0.000 1.146 295 F CA -0.870 57.014 58.000 -0.194 0.000 0.934 295 F CB 0.752 39.650 39.000 -0.172 0.000 1.283 295 F HN 0.262 nan 8.300 nan 0.000 0.443 296 V N 0.007 120.042 119.914 0.202 0.000 2.331 296 V HA 0.022 4.144 4.120 0.003 0.000 0.242 296 V C 0.211 176.481 176.094 0.295 0.000 1.034 296 V CA 1.933 64.350 62.300 0.196 0.000 1.027 296 V CB -0.449 31.438 31.823 0.107 0.000 0.667 296 V HN 0.899 nan 8.190 nan 0.000 0.457 297 D N -0.245 120.401 120.400 0.409 0.000 2.477 297 D HA 0.330 4.972 4.640 0.003 0.000 0.234 297 D C -0.788 175.714 176.300 0.336 0.000 1.048 297 D CA -0.662 53.568 54.000 0.385 0.000 0.959 297 D CB 1.645 42.618 40.800 0.289 0.000 1.408 297 D HN 0.295 nan 8.370 nan 0.000 0.496 298 N N -1.678 117.127 118.700 0.175 0.000 2.966 298 N HA 0.091 4.832 4.740 0.003 0.000 0.314 298 N C 1.135 176.555 175.510 -0.150 0.000 1.397 298 N CA -0.506 52.501 53.050 -0.072 0.000 0.776 298 N CB 0.265 38.544 38.487 -0.345 0.000 1.576 298 N HN 0.609 nan 8.380 nan 0.000 0.592 299 H N -1.296 117.593 119.070 -0.302 0.000 2.423 299 H HA 0.014 4.572 4.556 0.003 0.000 0.297 299 H C -0.125 174.802 175.328 -0.670 0.000 1.075 299 H CA 1.159 56.763 56.048 -0.741 0.000 1.342 299 H CB -0.082 28.911 29.762 -1.283 0.000 1.395 299 H HN 0.465 nan 8.280 nan 0.000 0.530 300 D N 1.639 121.418 120.400 -1.035 0.000 2.084 300 D HA -0.139 4.502 4.640 0.003 0.000 0.199 300 D C 1.930 178.055 176.300 -0.292 0.000 0.981 300 D CA 1.657 55.274 54.000 -0.638 0.000 0.841 300 D CB -0.276 40.230 40.800 -0.489 0.000 0.997 300 D HN 0.595 nan 8.370 nan 0.000 0.454 301 N N 0.857 119.481 118.700 -0.127 0.000 2.412 301 N HA -0.125 4.617 4.740 0.003 0.000 0.184 301 N C 1.405 176.959 175.510 0.074 0.000 1.101 301 N CA 0.420 53.477 53.050 0.011 0.000 0.881 301 N CB -0.669 37.901 38.487 0.138 0.000 0.969 301 N HN 0.348 nan 8.380 nan 0.000 0.459 302 Q N 0.076 119.904 119.800 0.046 0.000 2.437 302 Q HA 0.030 4.372 4.340 0.003 0.000 0.210 302 Q C 1.287 177.455 176.000 0.279 0.000 0.972 302 Q CA 0.803 56.691 55.803 0.143 0.000 0.903 302 Q CB -0.093 28.717 28.738 0.121 0.000 0.967 302 Q HN 0.286 nan 8.270 nan 0.000 0.486 303 R N -0.539 120.064 120.500 0.172 0.000 2.290 303 R HA 0.197 4.539 4.340 0.003 0.000 0.197 303 R C 0.781 177.297 176.300 0.360 0.000 0.913 303 R CA 0.552 56.831 56.100 0.299 0.000 1.040 303 R CB 0.799 31.146 30.300 0.078 0.000 0.992 303 R HN 0.485 nan 8.270 nan 0.000 0.500 304 G N 0.977 109.928 108.800 0.252 0.000 2.184 304 G HA2 -0.239 3.722 3.960 0.003 0.000 0.206 304 G HA3 -0.239 3.722 3.960 0.003 0.000 0.206 304 G C 0.037 175.146 174.900 0.348 0.000 0.995 304 G CA 0.120 45.407 45.100 0.312 0.000 0.651 304 G HN 0.665 nan 8.290 nan 0.000 0.511 305 H N -1.437 117.729 119.070 0.161 0.000 2.587 305 H HA 0.649 5.206 4.556 0.003 0.000 0.245 305 H C 0.896 176.266 175.328 0.070 0.000 1.238 305 H CA -0.248 55.868 56.048 0.114 0.000 0.963 305 H CB 0.346 30.178 29.762 0.116 0.000 1.904 305 H HN 0.496 nan 8.280 nan 0.000 0.584 306 G N 0.256 109.026 108.800 -0.049 0.000 2.671 306 G HA2 0.524 4.486 3.960 0.003 0.000 0.275 306 G HA3 0.524 4.486 3.960 0.003 0.000 0.275 306 G C -0.251 174.632 174.900 -0.028 0.000 1.368 306 G CA -0.841 44.208 45.100 -0.086 0.000 1.044 306 G HN 0.565 nan 8.290 nan 0.000 0.543 307 A N -1.283 121.482 122.820 -0.091 0.000 2.550 307 A HA 0.456 4.778 4.320 0.003 0.000 0.263 307 A C 1.556 179.204 177.584 0.107 0.000 1.065 307 A CA 1.606 53.615 52.037 -0.046 0.000 0.786 307 A CB -0.997 17.875 19.000 -0.214 0.000 0.985 307 A HN 2.535 nan 8.150 nan 0.000 0.518 308 G N 1.598 110.456 108.800 0.096 0.000 2.259 308 G HA2 0.171 4.133 3.960 0.003 0.000 0.217 308 G HA3 0.171 4.133 3.960 0.003 0.000 0.217 308 G C 1.736 176.718 174.900 0.137 0.000 1.001 308 G CA 0.746 45.923 45.100 0.128 0.000 0.627 308 G HN 2.835 nan 8.290 nan 0.000 0.501 309 G N 0.188 109.066 108.800 0.130 0.000 2.614 309 G HA2 -0.059 3.903 3.960 0.003 0.000 0.303 309 G HA3 -0.059 3.903 3.960 0.003 0.000 0.303 309 G C 1.519 176.533 174.900 0.189 0.000 1.270 309 G CA 2.654 47.849 45.100 0.159 0.000 0.988 309 G HN 2.086 nan 8.290 nan 0.000 0.551 310 S N 0.086 115.920 115.700 0.224 0.000 2.561 310 S HA 0.150 4.622 4.470 0.003 0.000 0.225 310 S C 2.349 177.115 174.600 0.276 0.000 0.977 310 S CA 1.570 59.923 58.200 0.256 0.000 0.926 310 S CB -0.060 63.300 63.200 0.266 0.000 0.769 310 S HN 1.959 nan 8.310 nan 0.000 0.533 311 S N 1.613 117.474 115.700 0.269 0.000 2.453 311 S HA 0.119 4.590 4.470 0.003 0.000 0.231 311 S C 0.828 175.385 174.600 -0.071 0.000 1.005 311 S CA -0.188 58.019 58.200 0.013 0.000 0.949 311 S CB -0.737 62.547 63.200 0.141 0.000 0.774 311 S HN 0.390 nan 8.310 nan 0.000 0.510 312 I N 3.018 123.618 120.570 0.051 0.000 2.741 312 I HA 0.111 4.283 4.170 0.003 0.000 0.288 312 I C 0.367 176.517 176.117 0.055 0.000 1.192 312 I CA -0.165 61.180 61.300 0.076 0.000 1.426 312 I CB -0.512 37.572 38.000 0.139 0.000 1.367 312 I HN 0.338 nan 8.210 nan 0.000 0.563 313 L N 6.943 128.215 121.223 0.082 0.000 2.350 313 L HA 0.441 4.783 4.340 0.003 0.000 0.275 313 L C 0.661 177.657 176.870 0.210 0.000 1.099 313 L CA -0.183 54.741 54.840 0.139 0.000 0.808 313 L CB 1.484 43.651 42.059 0.179 0.000 1.149 313 L HN 0.786 nan 8.230 nan 0.000 0.442 314 T N -1.780 112.741 114.554 -0.054 0.000 2.778 314 T HA 0.316 4.667 4.350 0.003 0.000 0.293 314 T C 0.740 174.919 174.700 -0.869 0.000 1.144 314 T CA -0.638 61.139 62.100 -0.537 0.000 1.010 314 T CB 0.750 69.449 68.868 -0.281 0.000 1.325 314 T HN 0.432 nan 8.240 nan 0.000 0.515 315 F N -1.063 118.346 119.950 -0.901 0.000 2.307 315 F HA 0.128 4.656 4.527 0.002 0.000 0.301 315 F C 1.660 177.373 175.800 -0.145 0.000 1.076 315 F CA 0.193 57.918 58.000 -0.459 0.000 1.383 315 F CB -0.968 37.783 39.000 -0.416 0.000 1.055 315 F HN 0.568 nan 8.300 nan 0.000 0.526 316 W N 1.633 122.498 121.300 -0.723 0.000 2.392 316 W HA -0.099 4.561 4.660 0.001 0.000 0.279 316 W C 0.630 177.073 176.519 -0.127 0.000 1.225 316 W CA 0.767 57.865 57.345 -0.412 0.000 1.233 316 W CB -0.145 29.004 29.460 -0.519 0.000 1.122 316 W HN 0.010 nan 8.180 nan 0.000 0.561 317 D N -0.036 120.432 120.400 0.113 0.000 2.930 317 D HA 0.248 4.890 4.640 0.003 0.000 0.304 317 D C 1.238 177.663 176.300 0.209 0.000 1.298 317 D CA 0.128 54.207 54.000 0.132 0.000 0.949 317 D CB 0.493 41.342 40.800 0.083 0.000 1.013 317 D HN 0.036 nan 8.370 nan 0.000 0.510 318 A N 1.150 124.117 122.820 0.245 0.000 1.908 318 A HA -0.254 4.068 4.320 0.003 0.000 0.218 318 A C 2.210 179.999 177.584 0.341 0.000 1.181 318 A CA 1.265 53.530 52.037 0.379 0.000 0.627 318 A CB -0.266 18.840 19.000 0.176 0.000 0.818 318 A HN 0.285 nan 8.150 nan 0.000 0.445 319 R N -1.146 119.471 120.500 0.195 0.000 2.070 319 R HA -0.103 4.239 4.340 0.003 0.000 0.233 319 R C 1.878 178.279 176.300 0.167 0.000 1.137 319 R CA 1.602 57.801 56.100 0.164 0.000 0.945 319 R CB -0.378 29.983 30.300 0.100 0.000 0.845 319 R HN 0.372 nan 8.270 nan 0.000 0.430 320 L N -0.017 121.278 121.223 0.120 0.000 2.141 320 L HA -0.134 4.208 4.340 0.003 0.000 0.209 320 L C 2.066 178.988 176.870 0.086 0.000 1.094 320 L CA 1.465 56.332 54.840 0.045 0.000 0.763 320 L CB -1.070 40.979 42.059 -0.017 0.000 0.908 320 L HN 0.256 nan 8.230 nan 0.000 0.437 321 Y N 0.713 121.057 120.300 0.072 0.000 2.128 321 Y HA -0.288 4.264 4.550 0.003 0.000 0.284 321 Y C 2.469 178.453 175.900 0.141 0.000 1.154 321 Y CA 1.814 59.980 58.100 0.111 0.000 1.149 321 Y CB -0.090 38.495 38.460 0.210 0.000 0.976 321 Y HN 0.126 nan 8.280 nan 0.000 0.505 322 K N -0.202 120.349 120.400 0.251 0.000 2.148 322 K HA -0.135 4.187 4.320 0.003 0.000 0.204 322 K C 2.070 178.635 176.600 -0.057 0.000 1.050 322 K CA 1.659 58.079 56.287 0.222 0.000 0.942 322 K CB -0.247 32.539 32.500 0.477 0.000 0.724 322 K HN 0.364 nan 8.250 nan 0.000 0.446 323 I N 0.938 121.392 120.570 -0.194 0.000 2.179 323 I HA -0.296 3.875 4.170 0.003 0.000 0.242 323 I C 2.501 178.386 176.117 -0.386 0.000 1.088 323 I CA 1.221 62.217 61.300 -0.506 0.000 1.357 323 I CB -0.360 37.457 38.000 -0.305 0.000 1.051 323 I HN 0.150 nan 8.210 nan 0.000 0.409 324 A N 0.244 122.886 122.820 -0.296 0.000 1.902 324 A HA -0.138 4.183 4.320 0.003 0.000 0.217 324 A C 2.413 179.893 177.584 -0.172 0.000 1.181 324 A CA 1.647 53.518 52.037 -0.278 0.000 0.623 324 A CB -0.934 17.927 19.000 -0.231 0.000 0.818 324 A HN 0.238 nan 8.150 nan 0.000 0.443 325 V N -0.088 119.682 119.914 -0.240 0.000 2.427 325 V HA -0.151 3.970 4.120 0.003 0.000 0.248 325 V C 2.781 178.859 176.094 -0.028 0.000 1.051 325 V CA 1.833 64.031 62.300 -0.170 0.000 1.048 325 V CB -1.336 30.305 31.823 -0.305 0.000 0.666 325 V HN 0.618 nan 8.190 nan 0.000 0.456 326 G N -0.892 107.893 108.800 -0.026 0.000 2.421 326 G HA2 -0.313 3.649 3.960 0.003 0.000 0.216 326 G HA3 -0.313 3.649 3.960 0.003 0.000 0.216 326 G C 1.577 176.569 174.900 0.155 0.000 1.171 326 G CA 0.975 46.119 45.100 0.074 0.000 0.775 326 G HN 0.469 nan 8.290 nan 0.000 0.543 327 F N 0.924 120.874 119.950 -0.001 0.000 2.095 327 F HA -0.080 4.448 4.527 0.003 0.000 0.298 327 F C 2.691 178.573 175.800 0.138 0.000 1.104 327 F CA 2.221 60.221 58.000 0.000 0.000 1.232 327 F CB -0.093 38.590 39.000 -0.530 0.000 0.987 327 F HN 0.163 nan 8.300 nan 0.000 0.475 328 M N -0.114 119.652 119.600 0.276 0.000 2.080 328 M HA -0.232 4.250 4.480 0.003 0.000 0.260 328 M C 1.943 178.363 176.300 0.200 0.000 1.068 328 M CA 1.929 57.438 55.300 0.348 0.000 1.109 328 M CB -0.430 32.353 32.600 0.305 0.000 1.342 328 M HN 0.291 nan 8.290 nan 0.000 0.405 329 L N -0.104 121.177 121.223 0.097 0.000 2.291 329 L HA -0.057 4.285 4.340 0.003 0.000 0.214 329 L C 2.578 179.500 176.870 0.087 0.000 1.120 329 L CA 0.673 55.544 54.840 0.051 0.000 0.799 329 L CB -0.680 41.386 42.059 0.011 0.000 0.925 329 L HN 0.416 nan 8.230 nan 0.000 0.446 330 A N -1.901 120.945 122.820 0.044 0.000 1.975 330 A HA -0.085 4.237 4.320 0.003 0.000 0.215 330 A C 1.207 179.048 177.584 0.429 0.000 1.170 330 A CA 0.324 52.417 52.037 0.093 0.000 0.656 330 A CB -0.345 18.494 19.000 -0.267 0.000 0.821 330 A HN 0.292 nan 8.150 nan 0.000 0.449 331 H N 0.762 119.991 119.070 0.266 0.000 2.610 331 H HA 0.190 4.747 4.556 0.003 0.000 0.336 331 H C -1.781 173.678 175.328 0.219 0.000 1.087 331 H CA -1.434 54.736 56.048 0.204 0.000 1.405 331 H CB 1.535 31.278 29.762 -0.033 0.000 1.460 331 H HN 0.095 nan 8.280 nan 0.000 0.538 332 P HA -0.127 nan 4.420 nan 0.000 0.230 332 P C 0.196 177.620 177.300 0.208 0.000 1.158 332 P CA 0.544 63.706 63.100 0.104 0.000 0.769 332 P CB -0.170 31.542 31.700 0.020 0.000 0.807 333 Y N 2.252 122.763 120.300 0.352 0.000 2.526 333 Y HA 0.350 4.902 4.550 0.003 0.000 0.330 333 Y C 1.072 177.034 175.900 0.103 0.000 1.156 333 Y CA 1.373 59.606 58.100 0.222 0.000 1.419 333 Y CB -0.145 38.449 38.460 0.223 0.000 1.250 333 Y HN 0.306 nan 8.280 nan 0.000 0.540 334 G N 4.558 113.004 108.800 -0.590 0.000 2.781 334 G HA2 -0.265 3.697 3.960 0.003 0.000 0.683 334 G HA3 -0.265 3.697 3.960 0.003 0.000 0.683 334 G C -1.534 173.270 174.900 -0.159 0.000 1.390 334 G CA -0.450 44.364 45.100 -0.477 0.000 0.850 334 G HN 0.900 nan 8.290 nan 0.000 0.557 335 F N 1.902 121.715 119.950 -0.228 0.000 2.415 335 F HA 0.673 5.202 4.527 0.003 0.000 0.348 335 F C 1.147 176.837 175.800 -0.182 0.000 1.119 335 F CA 0.130 58.022 58.000 -0.181 0.000 1.069 335 F CB 1.596 40.495 39.000 -0.168 0.000 1.124 335 F HN 0.814 nan 8.300 nan 0.000 0.472 336 T N 4.370 118.396 114.554 -0.880 0.000 2.799 336 T HA 0.430 4.781 4.350 0.003 0.000 0.286 336 T C -0.423 173.997 174.700 -0.467 0.000 0.973 336 T CA -0.914 60.878 62.100 -0.513 0.000 1.035 336 T CB 1.406 70.046 68.868 -0.379 0.000 0.932 336 T HN 0.793 nan 8.240 nan 0.000 0.469 337 R N 2.416 122.791 120.500 -0.209 0.000 2.437 337 R HA 0.612 4.954 4.340 0.003 0.000 0.310 337 R C -1.469 174.827 176.300 -0.006 0.000 0.955 337 R CA -0.702 55.331 56.100 -0.111 0.000 0.851 337 R CB 1.376 31.602 30.300 -0.122 0.000 1.161 337 R HN 0.585 nan 8.270 nan 0.000 0.446 338 V N 5.576 125.511 119.914 0.036 0.000 2.481 338 V HA 0.298 4.419 4.120 0.003 0.000 0.286 338 V C 0.222 176.391 176.094 0.125 0.000 1.042 338 V CA -0.713 61.647 62.300 0.100 0.000 0.928 338 V CB 1.547 33.468 31.823 0.163 0.000 0.986 338 V HN 0.805 nan 8.190 nan 0.000 0.462 339 M N 4.264 123.958 119.600 0.157 0.000 2.274 339 M HA 0.477 4.958 4.480 0.003 0.000 0.344 339 M C -0.131 176.225 176.300 0.094 0.000 1.161 339 M CA 0.705 56.094 55.300 0.148 0.000 1.126 339 M CB 1.345 34.064 32.600 0.198 0.000 1.522 339 M HN 0.633 nan 8.290 nan 0.000 0.461 340 S N 2.461 118.180 115.700 0.033 0.000 2.672 340 S HA 0.802 5.274 4.470 0.003 0.000 0.291 340 S C -1.299 173.385 174.600 0.139 0.000 1.145 340 S CA -0.608 57.616 58.200 0.040 0.000 1.013 340 S CB 0.824 63.959 63.200 -0.109 0.000 1.017 340 S HN 0.816 nan 8.310 nan 0.000 0.487 341 S N 2.683 118.461 115.700 0.130 0.000 2.715 341 S HA 0.772 5.244 4.470 0.003 0.000 0.307 341 S C -1.365 173.357 174.600 0.203 0.000 1.119 341 S CA -0.733 57.535 58.200 0.113 0.000 0.937 341 S CB 0.890 64.038 63.200 -0.087 0.000 1.150 341 S HN 0.752 nan 8.310 nan 0.000 0.521 342 Y N -0.696 119.715 120.300 0.185 0.000 2.549 342 Y HA 0.732 5.284 4.550 0.002 0.000 0.339 342 Y C -0.109 175.804 175.900 0.022 0.000 1.053 342 Y CA -1.405 56.670 58.100 -0.042 0.000 1.105 342 Y CB 0.609 38.903 38.460 -0.277 0.000 1.258 342 Y HN 0.372 nan 8.280 nan 0.000 0.478 343 R N 1.483 122.037 120.500 0.089 0.000 2.490 343 R HA 0.315 4.657 4.340 0.003 0.000 0.280 343 R C -1.340 175.314 176.300 0.590 0.000 1.077 343 R CA -0.196 56.024 56.100 0.199 0.000 1.065 343 R CB 0.624 30.940 30.300 0.027 0.000 1.003 343 R HN 0.982 nan 8.270 nan 0.000 0.470 344 W N -0.495 121.079 121.300 0.456 0.000 3.047 344 W HA 0.628 5.291 4.660 0.004 0.000 0.341 344 W C -1.461 175.224 176.519 0.276 0.000 1.225 344 W CA -1.290 56.237 57.345 0.304 0.000 1.150 344 W CB 0.858 30.467 29.460 0.249 0.000 1.470 344 W HN 0.537 nan 8.180 nan 0.000 0.578 345 A N 3.404 126.318 122.820 0.158 0.000 2.544 345 A HA 0.408 4.730 4.320 0.003 0.000 0.301 345 A C 0.292 177.793 177.584 -0.138 0.000 1.368 345 A CA -0.528 51.490 52.037 -0.031 0.000 1.045 345 A CB -0.312 18.701 19.000 0.023 0.000 1.129 345 A HN 0.620 nan 8.150 nan 0.000 0.540 346 R N 1.797 122.011 120.500 -0.477 0.000 2.643 346 R HA 0.153 4.494 4.340 0.003 0.000 0.270 346 R C -0.089 175.999 176.300 -0.353 0.000 1.061 346 R CA 0.152 55.934 56.100 -0.531 0.000 1.107 346 R CB 0.502 30.261 30.300 -0.902 0.000 0.999 346 R HN 0.869 nan 8.270 nan 0.000 0.460 347 N N 2.487 120.960 118.700 -0.378 0.000 2.701 347 N HA 0.116 4.857 4.740 0.003 0.000 0.258 347 N C -1.550 173.831 175.510 -0.215 0.000 1.262 347 N CA -0.304 52.625 53.050 -0.201 0.000 0.780 347 N CB 0.572 39.024 38.487 -0.059 0.000 1.380 347 N HN 0.246 nan 8.380 nan 0.000 0.548 348 F N 2.413 122.352 119.950 -0.018 0.000 2.438 348 F HA 0.252 4.781 4.527 0.002 0.000 0.360 348 F C 0.458 176.258 175.800 -0.000 0.000 1.118 348 F CA -0.317 57.678 58.000 -0.008 0.000 1.164 348 F CB 0.963 39.942 39.000 -0.035 0.000 1.131 348 F HN 0.024 nan 8.300 nan 0.000 0.527 349 V N 4.212 124.221 119.914 0.157 0.000 2.394 349 V HA 0.189 4.311 4.120 0.003 0.000 0.282 349 V C 0.223 176.377 176.094 0.100 0.000 1.031 349 V CA -1.225 61.139 62.300 0.107 0.000 0.881 349 V CB 1.063 32.928 31.823 0.071 0.000 0.982 349 V HN 0.859 nan 8.190 nan 0.000 0.451 350 N N 3.705 122.447 118.700 0.071 0.000 2.701 350 N HA -0.229 4.512 4.740 0.003 0.000 0.250 350 N C 1.053 176.594 175.510 0.052 0.000 1.046 350 N CA 0.884 53.961 53.050 0.044 0.000 0.733 350 N CB -0.854 37.650 38.487 0.029 0.000 0.973 350 N HN 1.422 nan 8.380 nan 0.000 0.541 351 G N -1.186 107.669 108.800 0.092 0.000 2.160 351 G HA2 -0.360 3.602 3.960 0.003 0.000 0.251 351 G HA3 -0.360 3.602 3.960 0.003 0.000 0.251 351 G C -0.299 174.717 174.900 0.192 0.000 1.008 351 G CA 0.515 45.666 45.100 0.084 0.000 0.724 351 G HN 0.548 nan 8.290 nan 0.000 0.514 352 E N 0.405 120.728 120.200 0.206 0.000 2.187 352 E HA 0.358 4.710 4.350 0.003 0.000 0.268 352 E C -1.139 175.557 176.600 0.160 0.000 0.896 352 E CA -0.760 55.723 56.400 0.139 0.000 0.766 352 E CB 1.218 30.884 29.700 -0.057 0.000 1.142 352 E HN 0.088 nan 8.360 nan 0.000 0.408 353 D N 3.645 124.073 120.400 0.047 0.000 2.344 353 D HA 0.002 4.644 4.640 0.003 0.000 0.253 353 D C 1.130 177.436 176.300 0.011 0.000 1.255 353 D CA -0.161 53.688 54.000 -0.252 0.000 0.894 353 D CB 0.728 41.307 40.800 -0.368 0.000 1.067 353 D HN 0.246 nan 8.370 nan 0.000 0.492 354 V N 1.707 121.642 119.914 0.035 0.000 3.573 354 V HA 0.087 4.209 4.120 0.003 0.000 0.270 354 V C 0.822 177.081 176.094 0.276 0.000 1.221 354 V CA 0.518 62.917 62.300 0.165 0.000 1.163 354 V CB -0.453 31.457 31.823 0.145 0.000 0.847 354 V HN 0.269 nan 8.190 nan 0.000 0.468 355 N N 1.913 120.688 118.700 0.125 0.000 2.251 355 N HA 0.057 4.799 4.740 0.003 0.000 0.217 355 N C 0.990 176.398 175.510 -0.169 0.000 1.124 355 N CA 0.792 53.807 53.050 -0.058 0.000 0.843 355 N CB 0.009 38.492 38.487 -0.008 0.000 1.024 355 N HN 0.814 nan 8.380 nan 0.000 0.501 356 D N -0.554 119.916 120.400 0.117 0.000 2.378 356 D HA -0.134 4.508 4.640 0.003 0.000 0.227 356 D C 1.479 177.964 176.300 0.307 0.000 1.012 356 D CA 0.123 54.216 54.000 0.155 0.000 0.905 356 D CB -0.561 40.472 40.800 0.390 0.000 0.895 356 D HN 0.500 nan 8.370 nan 0.000 0.532 357 W N 0.661 122.168 121.300 0.344 0.000 2.863 357 W HA 0.272 4.934 4.660 0.003 0.000 0.258 357 W C 0.290 176.919 176.519 0.183 0.000 1.298 357 W CA -0.757 56.780 57.345 0.321 0.000 1.451 357 W CB -0.658 28.968 29.460 0.278 0.000 1.107 357 W HN -0.212 nan 8.180 nan 0.000 0.641 358 I N 2.672 122.909 120.570 -0.555 0.000 2.752 358 I HA 0.042 4.214 4.170 0.003 0.000 0.289 358 I C 1.446 177.600 176.117 0.061 0.000 1.197 358 I CA 0.755 61.692 61.300 -0.605 0.000 1.432 358 I CB 0.189 37.838 38.000 -0.584 0.000 1.359 358 I HN -0.103 nan 8.210 nan 0.000 0.571 359 G N 7.459 116.295 108.800 0.060 0.000 2.543 359 G HA2 0.452 4.413 3.960 0.003 0.000 0.290 359 G HA3 0.452 4.413 3.960 0.003 0.000 0.290 359 G C -2.511 172.144 174.900 -0.408 0.000 1.310 359 G CA -1.008 44.120 45.100 0.046 0.000 1.025 359 G HN 0.390 nan 8.290 nan 0.000 0.502 360 P HA 0.158 nan 4.420 nan 0.000 0.270 360 P C -2.626 174.111 177.300 -0.937 0.000 1.227 360 P CA -0.935 61.293 63.100 -1.452 0.000 0.788 360 P CB -0.386 30.875 31.700 -0.732 0.000 0.926 361 P HA 0.037 nan 4.420 nan 0.000 0.262 361 P C -0.401 176.662 177.300 -0.395 0.000 1.182 361 P CA 0.713 63.408 63.100 -0.676 0.000 0.761 361 P CB -0.353 30.788 31.700 -0.931 0.000 0.795 362 N N 0.583 119.135 118.700 -0.247 0.000 2.484 362 N HA 0.320 5.062 4.740 0.003 0.000 0.269 362 N C -1.581 173.870 175.510 -0.099 0.000 1.237 362 N CA -1.046 51.914 53.050 -0.149 0.000 0.838 362 N CB 1.060 39.464 38.487 -0.138 0.000 1.593 362 N HN 0.043 nan 8.380 nan 0.000 0.485 363 N N 0.746 119.405 118.700 -0.069 0.000 2.485 363 N HA 0.309 5.050 4.740 0.003 0.000 0.243 363 N C -1.066 174.420 175.510 -0.040 0.000 0.987 363 N CA -0.791 52.231 53.050 -0.047 0.000 0.940 363 N CB 0.554 39.019 38.487 -0.037 0.000 1.122 363 N HN 0.747 nan 8.380 nan 0.000 0.509 364 N N 1.930 120.611 118.700 -0.033 0.000 2.721 364 N HA -0.243 4.498 4.740 0.003 0.000 0.249 364 N C 0.831 176.321 175.510 -0.032 0.000 1.072 364 N CA 0.642 53.677 53.050 -0.025 0.000 0.710 364 N CB -1.022 37.453 38.487 -0.020 0.000 0.993 364 N HN 0.948 nan 8.380 nan 0.000 0.547 365 G N -2.916 105.858 108.800 -0.043 0.000 2.213 365 G HA2 -0.290 3.672 3.960 0.003 0.000 0.236 365 G HA3 -0.290 3.672 3.960 0.003 0.000 0.236 365 G C 0.057 174.921 174.900 -0.060 0.000 0.991 365 G CA 0.031 45.101 45.100 -0.051 0.000 0.629 365 G HN 0.458 nan 8.290 nan 0.000 0.517 366 V N 2.847 122.728 119.914 -0.055 0.000 2.385 366 V HA 0.439 4.561 4.120 0.003 0.000 0.269 366 V C 1.201 177.257 176.094 -0.063 0.000 1.043 366 V CA -0.605 61.661 62.300 -0.056 0.000 0.906 366 V CB 1.266 33.063 31.823 -0.042 0.000 0.995 366 V HN 0.335 nan 8.190 nan 0.000 0.467 367 I N 5.099 125.629 120.570 -0.067 0.000 2.648 367 I HA 0.089 4.260 4.170 0.003 0.000 0.284 367 I C 0.870 176.986 176.117 -0.003 0.000 1.153 367 I CA 0.093 61.364 61.300 -0.048 0.000 1.426 367 I CB 0.323 38.302 38.000 -0.034 0.000 1.381 367 I HN 0.570 nan 8.210 nan 0.000 0.571 368 K N 6.102 126.525 120.400 0.038 0.000 2.295 368 K HA 0.105 4.426 4.320 0.003 0.000 0.270 368 K C 0.180 176.867 176.600 0.145 0.000 1.011 368 K CA -0.446 55.886 56.287 0.074 0.000 0.953 368 K CB 0.569 33.093 32.500 0.039 0.000 0.956 368 K HN 0.586 nan 8.250 nan 0.000 0.477 369 E N 0.629 120.846 120.200 0.029 0.000 2.422 369 E HA 0.027 4.379 4.350 0.003 0.000 0.260 369 E C -0.709 175.823 176.600 -0.113 0.000 1.108 369 E CA -0.610 55.739 56.400 -0.085 0.000 0.943 369 E CB 0.503 30.158 29.700 -0.075 0.000 0.961 369 E HN 0.051 nan 8.360 nan 0.000 0.443 370 V N 3.011 122.638 119.914 -0.479 0.000 2.389 370 V HA 0.133 4.254 4.120 0.003 0.000 0.264 370 V C 0.395 176.336 176.094 -0.255 0.000 1.049 370 V CA -0.193 61.729 62.300 -0.630 0.000 0.932 370 V CB 0.398 31.444 31.823 -1.295 0.000 1.011 370 V HN 0.824 nan 8.190 nan 0.000 0.475 371 T N 4.146 118.647 114.554 -0.088 0.000 2.875 371 T HA 0.670 5.021 4.350 0.003 0.000 0.284 371 T C -0.472 174.208 174.700 -0.033 0.000 0.995 371 T CA -0.741 61.333 62.100 -0.044 0.000 1.060 371 T CB 1.447 70.312 68.868 -0.004 0.000 0.967 371 T HN 0.222 nan 8.240 nan 0.000 0.476 372 I N 2.881 123.435 120.570 -0.026 0.000 2.354 372 I HA 0.355 4.527 4.170 0.003 0.000 0.292 372 I C 0.356 176.472 176.117 -0.002 0.000 0.989 372 I CA -1.003 60.287 61.300 -0.016 0.000 1.188 372 I CB 0.833 38.825 38.000 -0.014 0.000 1.342 372 I HN 0.787 nan 8.210 nan 0.000 0.457 373 N N 3.136 121.838 118.700 0.003 0.000 2.434 373 N HA 0.434 5.176 4.740 0.003 0.000 0.266 373 N C 1.182 176.697 175.510 0.009 0.000 1.223 373 N CA -0.409 52.646 53.050 0.007 0.000 0.972 373 N CB 1.189 39.682 38.487 0.011 0.000 1.207 373 N HN 0.681 nan 8.380 nan 0.000 0.525 374 A N 0.512 123.338 122.820 0.010 0.000 1.972 374 A HA -0.194 4.128 4.320 0.003 0.000 0.219 374 A C 1.235 178.828 177.584 0.014 0.000 1.169 374 A CA 1.804 53.848 52.037 0.012 0.000 0.635 374 A CB -0.544 18.462 19.000 0.009 0.000 0.810 374 A HN 0.863 nan 8.150 nan 0.000 0.446 375 D N -1.576 118.831 120.400 0.012 0.000 2.328 375 D HA 0.000 4.642 4.640 0.003 0.000 0.226 375 D C 0.898 177.211 176.300 0.021 0.000 1.066 375 D CA 1.273 55.282 54.000 0.014 0.000 0.861 375 D CB -0.925 39.879 40.800 0.008 0.000 0.912 375 D HN 0.702 nan 8.370 nan 0.000 0.521 376 T N -4.255 110.309 114.554 0.016 0.000 6.412 376 T HA -0.274 4.078 4.350 0.003 0.000 0.279 376 T C 0.536 175.223 174.700 -0.021 0.000 2.177 376 T CA 1.382 63.484 62.100 0.002 0.000 3.599 376 T CB -3.093 65.794 68.868 0.032 0.000 1.259 376 T HN 0.601 nan 8.240 nan 0.000 1.146 377 T N -0.848 113.713 114.554 0.011 0.000 2.754 377 T HA 0.609 4.961 4.350 0.003 0.000 0.286 377 T C 0.857 175.571 174.700 0.022 0.000 0.997 377 T CA -0.193 61.927 62.100 0.034 0.000 0.982 377 T CB 1.085 69.985 68.868 0.053 0.000 1.027 377 T HN 0.656 nan 8.240 nan 0.000 0.529 378 c N 0.625 119.258 118.600 0.056 0.000 2.397 378 c HA 0.877 5.448 4.570 0.003 0.000 0.343 378 c C 1.362 175.500 174.090 0.079 0.000 1.188 378 c CA -0.432 55.935 56.329 0.063 0.000 1.992 378 c CB 0.818 43.395 42.510 0.111 0.000 2.358 378 c HN 1.194 nan 8.230 nan 0.000 0.518 379 G N 0.379 109.225 108.800 0.076 0.000 2.671 379 G HA2 0.456 4.417 3.960 0.003 0.000 0.275 379 G HA3 0.456 4.417 3.960 0.003 0.000 0.275 379 G C 0.026 174.987 174.900 0.101 0.000 1.368 379 G CA -0.159 44.981 45.100 0.066 0.000 1.044 379 G HN 0.790 nan 8.290 nan 0.000 0.543 380 N N -0.225 118.487 118.700 0.020 0.000 2.708 380 N HA -0.156 4.586 4.740 0.003 0.000 0.251 380 N C 0.151 175.501 175.510 -0.267 0.000 1.123 380 N CA 1.363 54.371 53.050 -0.068 0.000 0.739 380 N CB -0.623 37.883 38.487 0.031 0.000 1.113 380 N HN 0.648 nan 8.380 nan 0.000 0.561 381 D N -3.431 116.876 120.400 -0.155 0.000 3.076 381 D HA -0.217 4.425 4.640 0.003 0.000 0.218 381 D C -0.540 175.608 176.300 -0.254 0.000 1.156 381 D CA 0.958 54.849 54.000 -0.182 0.000 0.921 381 D CB -1.500 39.185 40.800 -0.191 0.000 1.113 381 D HN 0.561 nan 8.370 nan 0.000 0.418 382 W N 0.235 121.507 121.300 -0.046 0.000 2.368 382 W HA 0.317 4.979 4.660 0.003 0.000 0.316 382 W C 1.727 178.233 176.519 -0.022 0.000 1.375 382 W CA -0.941 56.392 57.345 -0.020 0.000 1.261 382 W CB 0.544 29.930 29.460 -0.123 0.000 1.298 382 W HN -0.237 nan 8.180 nan 0.000 0.539 383 V N 2.691 122.676 119.914 0.118 0.000 2.453 383 V HA -0.234 3.888 4.120 0.003 0.000 0.247 383 V C 1.345 177.490 176.094 0.086 0.000 1.048 383 V CA 0.547 62.805 62.300 -0.070 0.000 1.049 383 V CB -0.837 30.631 31.823 -0.592 0.000 0.672 383 V HN 0.885 nan 8.190 nan 0.000 0.457 384 c N 1.173 119.880 118.600 0.179 0.000 4.056 384 c HA -0.169 4.402 4.570 0.003 0.000 0.302 384 c C 1.697 175.686 174.090 -0.169 0.000 1.356 384 c CA 0.541 56.969 56.329 0.165 0.000 2.074 384 c CB -2.567 40.008 42.510 0.107 0.000 1.328 384 c HN 0.690 nan 8.230 nan 0.000 0.684 385 E N 0.418 120.383 120.200 -0.393 0.000 2.219 385 E HA -0.212 4.140 4.350 0.003 0.000 0.198 385 E C 1.910 178.251 176.600 -0.431 0.000 0.998 385 E CA 1.757 57.520 56.400 -1.060 0.000 0.818 385 E CB -0.168 29.074 29.700 -0.763 0.000 0.741 385 E HN 0.974 nan 8.360 nan 0.000 0.477 386 H N -0.417 118.562 119.070 -0.151 0.000 2.559 386 H HA 0.149 4.706 4.556 0.003 0.000 0.273 386 H C 1.331 176.787 175.328 0.214 0.000 1.000 386 H CA 0.769 56.880 56.048 0.105 0.000 1.195 386 H CB 0.039 29.818 29.762 0.028 0.000 1.368 386 H HN 0.076 nan 8.280 nan 0.000 0.592 387 R N -0.634 119.629 120.500 -0.395 0.000 2.334 387 R HA 0.069 4.410 4.340 0.003 0.000 0.212 387 R C -0.187 176.241 176.300 0.213 0.000 0.897 387 R CA -0.459 55.508 56.100 -0.221 0.000 1.056 387 R CB 0.292 30.278 30.300 -0.523 0.000 1.046 387 R HN 0.086 nan 8.270 nan 0.000 0.513 388 W N 2.062 123.393 121.300 0.053 0.000 2.295 388 W HA 0.035 4.697 4.660 0.004 0.000 0.335 388 W C 1.587 178.188 176.519 0.136 0.000 1.351 388 W CA -0.643 56.762 57.345 0.100 0.000 1.273 388 W CB -0.035 29.512 29.460 0.144 0.000 1.214 388 W HN 0.121 nan 8.180 nan 0.000 0.563 389 R N 1.722 122.401 120.500 0.297 0.000 2.096 389 R HA -0.254 4.087 4.340 0.003 0.000 0.240 389 R C 1.465 177.896 176.300 0.218 0.000 1.139 389 R CA 2.308 58.534 56.100 0.210 0.000 0.952 389 R CB 0.072 30.438 30.300 0.110 0.000 0.854 389 R HN 0.443 nan 8.270 nan 0.000 0.436 390 E N 0.081 120.422 120.200 0.234 0.000 2.204 390 E HA -0.140 4.212 4.350 0.003 0.000 0.195 390 E C 1.792 178.568 176.600 0.293 0.000 0.990 390 E CA 1.422 57.954 56.400 0.219 0.000 0.821 390 E CB 0.004 29.860 29.700 0.259 0.000 0.750 390 E HN 0.484 nan 8.360 nan 0.000 0.477 391 I N 0.185 120.966 120.570 0.350 0.000 2.556 391 I HA -0.091 4.081 4.170 0.003 0.000 0.251 391 I C 2.382 178.664 176.117 0.276 0.000 1.105 391 I CA 0.541 62.018 61.300 0.294 0.000 1.436 391 I CB -0.131 38.038 38.000 0.282 0.000 1.139 391 I HN 0.036 nan 8.210 nan 0.000 0.438 392 R N 1.087 121.797 120.500 0.351 0.000 2.105 392 R HA -0.137 4.204 4.340 0.003 0.000 0.239 392 R C 1.719 178.177 176.300 0.263 0.000 1.135 392 R CA 1.862 58.192 56.100 0.383 0.000 0.967 392 R CB -0.633 29.977 30.300 0.517 0.000 0.861 392 R HN 0.221 nan 8.270 nan 0.000 0.442 393 N N -0.117 118.728 118.700 0.241 0.000 2.331 393 N HA -0.030 4.712 4.740 0.003 0.000 0.180 393 N C 1.345 177.038 175.510 0.305 0.000 1.019 393 N CA 1.099 54.297 53.050 0.247 0.000 0.881 393 N CB -0.023 38.573 38.487 0.183 0.000 0.972 393 N HN 0.259 nan 8.380 nan 0.000 0.435 394 M N -0.234 119.502 119.600 0.226 0.000 2.349 394 M HA 0.058 4.540 4.480 0.003 0.000 0.266 394 M C 1.863 178.251 176.300 0.148 0.000 1.076 394 M CA 0.388 55.795 55.300 0.178 0.000 1.126 394 M CB -0.629 32.030 32.600 0.099 0.000 1.392 394 M HN -0.118 nan 8.290 nan 0.000 0.440 395 V N -0.776 119.178 119.914 0.065 0.000 2.343 395 V HA -0.291 3.830 4.120 0.003 0.000 0.247 395 V C 2.149 178.214 176.094 -0.048 0.000 1.051 395 V CA 1.620 63.850 62.300 -0.117 0.000 1.036 395 V CB -0.571 30.971 31.823 -0.468 0.000 0.654 395 V HN 0.595 nan 8.190 nan 0.000 0.451 396 W N -0.296 120.944 121.300 -0.100 0.000 2.379 396 W HA -0.217 4.445 4.660 0.003 0.000 0.307 396 W C 2.496 178.931 176.519 -0.141 0.000 1.200 396 W CA 1.646 58.930 57.345 -0.101 0.000 1.297 396 W CB -0.560 28.884 29.460 -0.028 0.000 1.140 396 W HN 0.365 nan 8.180 nan 0.000 0.507 397 F N 1.597 121.547 119.950 0.000 0.000 2.063 397 F HA -0.361 4.168 4.527 0.003 0.000 0.298 397 F C 2.816 178.509 175.800 -0.178 0.000 1.105 397 F CA 3.156 61.072 58.000 -0.140 0.000 1.215 397 F CB -0.656 38.394 39.000 0.082 0.000 0.972 397 F HN -0.209 nan 8.300 nan 0.000 0.483 398 R N 0.425 121.047 120.500 0.203 0.000 2.092 398 R HA -0.165 4.176 4.340 0.003 0.000 0.231 398 R C 2.035 178.256 176.300 -0.132 0.000 1.119 398 R CA 1.898 58.049 56.100 0.085 0.000 0.970 398 R CB -0.506 29.806 30.300 0.019 0.000 0.864 398 R HN 0.488 nan 8.270 nan 0.000 0.440 399 N N -0.531 118.012 118.700 -0.262 0.000 2.043 399 N HA -0.176 4.565 4.740 0.003 0.000 0.193 399 N C 1.732 177.015 175.510 -0.378 0.000 1.037 399 N CA 1.511 54.339 53.050 -0.370 0.000 0.851 399 N CB -0.034 38.089 38.487 -0.608 0.000 1.027 399 N HN 0.009 nan 8.380 nan 0.000 0.422 400 V N 1.205 120.830 119.914 -0.482 0.000 2.407 400 V HA -0.145 3.977 4.120 0.003 0.000 0.248 400 V C 2.056 177.964 176.094 -0.309 0.000 1.055 400 V CA 1.515 63.560 62.300 -0.425 0.000 1.049 400 V CB -0.291 31.198 31.823 -0.557 0.000 0.662 400 V HN 0.364 nan 8.190 nan 0.000 0.455 401 V N -2.389 117.330 119.914 -0.326 0.000 3.647 401 V HA 0.238 4.360 4.120 0.003 0.000 0.279 401 V C 0.691 176.719 176.094 -0.110 0.000 1.314 401 V CA -0.200 61.966 62.300 -0.224 0.000 1.125 401 V CB -0.407 31.253 31.823 -0.273 0.000 0.907 401 V HN 0.452 nan 8.190 nan 0.000 0.434 402 D N 1.923 122.253 120.400 -0.118 0.000 2.662 402 D HA 0.313 4.955 4.640 0.003 0.000 0.233 402 D C 1.481 177.753 176.300 -0.047 0.000 1.129 402 D CA 2.161 56.118 54.000 -0.073 0.000 0.851 402 D CB 0.176 40.919 40.800 -0.095 0.000 1.152 402 D HN 0.691 nan 8.370 nan 0.000 0.507 403 G N 3.106 111.895 108.800 -0.018 0.000 2.213 403 G HA2 -0.239 3.723 3.960 0.003 0.000 0.236 403 G HA3 -0.239 3.723 3.960 0.003 0.000 0.236 403 G C 0.192 175.097 174.900 0.008 0.000 0.991 403 G CA -0.019 45.077 45.100 -0.008 0.000 0.629 403 G HN 0.577 nan 8.290 nan 0.000 0.517 404 Q N 1.530 121.337 119.800 0.012 0.000 2.288 404 Q HA 0.419 4.761 4.340 0.003 0.000 0.254 404 Q C -2.224 173.819 176.000 0.072 0.000 0.932 404 Q CA -1.509 54.313 55.803 0.032 0.000 0.902 404 Q CB 1.731 30.480 28.738 0.018 0.000 1.203 404 Q HN 0.374 nan 8.270 nan 0.000 0.415 405 P HA 0.079 nan 4.420 nan 0.000 0.275 405 P C -0.310 177.106 177.300 0.193 0.000 1.228 405 P CA -0.457 62.719 63.100 0.126 0.000 0.786 405 P CB 0.424 32.188 31.700 0.107 0.000 0.927 406 F N 1.893 121.865 119.950 0.037 0.000 2.579 406 F HA 0.146 4.675 4.527 0.003 0.000 0.397 406 F C 0.195 176.080 175.800 0.142 0.000 1.027 406 F CA 0.762 58.795 58.000 0.055 0.000 1.217 406 F CB 0.050 39.003 39.000 -0.079 0.000 0.986 406 F HN 0.496 nan 8.300 nan 0.000 0.551 407 A N 4.418 127.107 122.820 -0.217 0.000 2.606 407 A HA 0.464 4.786 4.320 0.003 0.000 0.293 407 A C -0.006 177.543 177.584 -0.058 0.000 1.082 407 A CA -0.509 51.472 52.037 -0.093 0.000 0.685 407 A CB 1.071 20.096 19.000 0.043 0.000 1.284 407 A HN 0.861 nan 8.150 nan 0.000 0.408 408 N N -0.147 118.584 118.700 0.051 0.000 2.740 408 N HA -0.147 4.595 4.740 0.003 0.000 0.248 408 N C -0.275 175.397 175.510 0.270 0.000 1.062 408 N CA 1.260 54.409 53.050 0.165 0.000 0.704 408 N CB -0.839 37.749 38.487 0.168 0.000 0.968 408 N HN 0.733 nan 8.380 nan 0.000 0.547 409 W N 0.806 122.120 121.300 0.024 0.000 2.193 409 W HA 0.269 4.931 4.660 0.003 0.000 0.338 409 W C -0.034 176.677 176.519 0.321 0.000 1.310 409 W CA 0.001 57.433 57.345 0.145 0.000 1.243 409 W CB 0.259 29.776 29.460 0.094 0.000 1.165 409 W HN 0.322 nan 8.180 nan 0.000 0.566 410 W N 7.832 128.719 121.300 -0.689 0.000 3.127 410 W HA 0.384 5.045 4.660 0.003 0.000 0.330 410 W C -1.643 174.454 176.519 -0.704 0.000 1.187 410 W CA -0.642 56.447 57.345 -0.427 0.000 1.198 410 W CB 1.117 30.489 29.460 -0.146 0.000 1.408 410 W HN 0.483 nan 8.180 nan 0.000 0.529 411 D N 1.547 121.236 120.400 -1.184 0.000 2.599 411 D HA 0.250 4.892 4.640 0.003 0.000 0.252 411 D C -0.303 175.159 176.300 -1.397 0.000 1.232 411 D CA -0.698 52.554 54.000 -1.246 0.000 0.819 411 D CB 1.244 41.876 40.800 -0.280 0.000 1.401 411 D HN 0.299 nan 8.370 nan 0.000 0.429 412 N N 0.360 118.478 118.700 -0.970 0.000 2.276 412 N HA 0.184 4.925 4.740 0.003 0.000 0.212 412 N C 1.311 176.742 175.510 -0.131 0.000 1.127 412 N CA 0.243 53.039 53.050 -0.423 0.000 0.834 412 N CB 0.311 38.729 38.487 -0.115 0.000 1.014 412 N HN 1.022 nan 8.380 nan 0.000 0.491 413 G N -1.335 107.386 108.800 -0.131 0.000 2.184 413 G HA2 -0.330 3.632 3.960 0.003 0.000 0.264 413 G HA3 -0.330 3.632 3.960 0.003 0.000 0.264 413 G C 0.392 175.295 174.900 0.005 0.000 0.975 413 G CA 0.766 45.861 45.100 -0.007 0.000 0.642 413 G HN 0.656 nan 8.290 nan 0.000 0.536 414 S N -1.206 114.475 115.700 -0.032 0.000 3.697 414 S HA 0.431 4.903 4.470 0.003 0.000 0.184 414 S C 0.889 175.392 174.600 -0.161 0.000 1.045 414 S CA 0.584 58.757 58.200 -0.046 0.000 1.330 414 S CB 0.283 63.553 63.200 0.118 0.000 1.393 414 S HN 0.218 nan 8.310 nan 0.000 0.855 415 N N 1.235 119.815 118.700 -0.201 0.000 2.241 415 N HA 0.275 5.016 4.740 0.003 0.000 0.238 415 N C -1.193 174.192 175.510 -0.208 0.000 1.244 415 N CA 0.060 52.965 53.050 -0.242 0.000 0.880 415 N CB 1.073 39.388 38.487 -0.285 0.000 1.179 415 N HN 0.470 nan 8.380 nan 0.000 0.513 416 Q N 1.384 121.079 119.800 -0.174 0.000 2.314 416 Q HA 0.502 4.843 4.340 0.003 0.000 0.259 416 Q C -0.266 175.642 176.000 -0.154 0.000 0.951 416 Q CA -0.586 55.180 55.803 -0.063 0.000 0.909 416 Q CB 2.569 31.357 28.738 0.082 0.000 1.236 416 Q HN 0.039 nan 8.270 nan 0.000 0.444 417 V N -1.405 118.507 119.914 -0.003 0.000 3.114 417 V HA 1.036 5.158 4.120 0.003 0.000 0.308 417 V C -1.384 174.720 176.094 0.017 0.000 1.168 417 V CA -0.860 61.331 62.300 -0.181 0.000 1.015 417 V CB 1.916 33.570 31.823 -0.283 0.000 1.050 417 V HN 0.813 nan 8.190 nan 0.000 0.433 418 A N 2.375 125.069 122.820 -0.211 0.000 2.587 418 A HA 1.071 5.392 4.320 0.003 0.000 0.293 418 A C -1.127 176.308 177.584 -0.248 0.000 1.087 418 A CA -0.292 51.562 52.037 -0.305 0.000 0.692 418 A CB 1.869 20.660 19.000 -0.348 0.000 1.291 418 A HN 2.394 nan 8.150 nan 0.000 0.407 419 F N -1.260 118.384 119.950 -0.511 0.000 2.773 419 F HA 0.849 5.378 4.527 0.003 0.000 0.314 419 F C -0.040 175.629 175.800 -0.219 0.000 1.160 419 F CA -0.338 57.533 58.000 -0.216 0.000 0.920 419 F CB 0.803 39.811 39.000 0.013 0.000 1.323 419 F HN 1.077 nan 8.300 nan 0.000 0.457 420 G N 0.267 109.246 108.800 0.298 0.000 2.714 420 G HA2 0.698 4.659 3.960 0.003 0.000 0.292 420 G HA3 0.698 4.659 3.960 0.003 0.000 0.292 420 G C -1.690 173.403 174.900 0.321 0.000 1.308 420 G CA -1.332 43.979 45.100 0.351 0.000 0.964 420 G HN 0.590 nan 8.290 nan 0.000 0.484 421 R N 0.276 120.918 120.500 0.238 0.000 2.358 421 R HA 0.489 4.830 4.340 0.003 0.000 0.309 421 R C 0.906 177.261 176.300 0.091 0.000 1.026 421 R CA 0.034 56.245 56.100 0.184 0.000 0.909 421 R CB 0.507 30.905 30.300 0.164 0.000 1.153 421 R HN 1.220 nan 8.270 nan 0.000 0.515 422 G N 3.829 112.681 108.800 0.087 0.000 2.672 422 G HA2 -0.453 3.508 3.960 0.003 0.000 0.324 422 G HA3 -0.453 3.508 3.960 0.003 0.000 0.324 422 G C 0.403 175.321 174.900 0.030 0.000 1.286 422 G CA 0.912 46.041 45.100 0.049 0.000 1.004 422 G HN 0.695 nan 8.290 nan 0.000 0.548 423 N N 0.660 119.367 118.700 0.011 0.000 2.273 423 N HA 0.213 4.954 4.740 0.003 0.000 0.231 423 N C 1.349 176.857 175.510 -0.003 0.000 1.134 423 N CA 0.248 53.296 53.050 -0.002 0.000 0.856 423 N CB 0.507 38.993 38.487 -0.000 0.000 1.068 423 N HN 0.679 nan 8.380 nan 0.000 0.510 424 R N -1.128 119.362 120.500 -0.016 0.000 2.419 424 R HA 0.351 4.693 4.340 0.003 0.000 0.235 424 R C 0.133 176.378 176.300 -0.091 0.000 0.899 424 R CA 0.316 56.393 56.100 -0.038 0.000 1.048 424 R CB 1.120 31.377 30.300 -0.072 0.000 1.182 424 R HN 0.259 nan 8.270 nan 0.000 0.544 425 G N 0.261 109.010 108.800 -0.086 0.000 2.601 425 G HA2 0.487 4.449 3.960 0.003 0.000 0.291 425 G HA3 0.487 4.449 3.960 0.003 0.000 0.291 425 G C -2.138 172.881 174.900 0.198 0.000 1.456 425 G CA -0.420 44.626 45.100 -0.090 0.000 0.804 425 G HN -0.001 nan 8.290 nan 0.000 0.499 426 F N 0.090 120.096 119.950 0.093 0.000 2.641 426 F HA 0.816 5.344 4.527 0.003 0.000 0.308 426 F C -1.288 174.439 175.800 -0.121 0.000 1.105 426 F CA -1.045 56.922 58.000 -0.055 0.000 0.964 426 F CB 2.031 40.946 39.000 -0.141 0.000 1.294 426 F HN 0.548 nan 8.300 nan 0.000 0.442 427 I N 4.965 124.906 120.570 -1.049 0.000 2.722 427 I HA 0.743 4.915 4.170 0.003 0.000 0.295 427 I C -1.875 173.518 176.117 -1.207 0.000 1.161 427 I CA -0.735 59.983 61.300 -0.969 0.000 1.032 427 I CB 2.080 39.528 38.000 -0.921 0.000 1.244 427 I HN 0.384 nan 8.210 nan 0.000 0.421 428 V N 6.886 126.193 119.914 -1.013 0.000 2.686 428 V HA 0.518 4.639 4.120 0.003 0.000 0.306 428 V C -1.144 174.597 176.094 -0.589 0.000 1.065 428 V CA -0.482 61.349 62.300 -0.781 0.000 0.894 428 V CB 1.818 33.096 31.823 -0.908 0.000 1.004 428 V HN 0.468 nan 8.190 nan 0.000 0.424 429 F N 2.673 122.554 119.950 -0.115 0.000 2.520 429 F HA 0.568 5.097 4.527 0.003 0.000 0.322 429 F C 0.185 175.967 175.800 -0.030 0.000 1.103 429 F CA -0.601 57.378 58.000 -0.034 0.000 0.926 429 F CB 1.973 40.923 39.000 -0.082 0.000 1.154 429 F HN 0.459 nan 8.300 nan 0.000 0.453 430 N N 2.061 120.851 118.700 0.150 0.000 2.564 430 N HA 0.188 4.929 4.740 0.003 0.000 0.248 430 N C -0.727 174.763 175.510 -0.034 0.000 0.986 430 N CA -0.236 52.831 53.050 0.028 0.000 0.921 430 N CB 0.517 39.008 38.487 0.007 0.000 1.136 430 N HN 0.542 nan 8.380 nan 0.000 0.509 431 N N 2.063 120.692 118.700 -0.118 0.000 2.275 431 N HA 0.164 4.906 4.740 0.003 0.000 0.236 431 N C -1.075 174.271 175.510 -0.273 0.000 1.154 431 N CA -0.194 52.755 53.050 -0.168 0.000 0.866 431 N CB 0.303 38.676 38.487 -0.190 0.000 1.093 431 N HN 0.502 nan 8.380 nan 0.000 0.515 432 D N -0.475 119.670 120.400 -0.424 0.000 2.340 432 D HA 0.144 4.786 4.640 0.003 0.000 0.251 432 D C -0.251 175.720 176.300 -0.548 0.000 1.080 432 D CA -0.131 53.426 54.000 -0.739 0.000 0.971 432 D CB 0.982 40.847 40.800 -1.559 0.000 1.137 432 D HN 0.085 nan 8.370 nan 0.000 0.475 433 D N 1.100 121.254 120.400 -0.410 0.000 2.676 433 D HA 0.150 4.792 4.640 0.003 0.000 0.239 433 D C -0.064 176.382 176.300 0.242 0.000 1.213 433 D CA -0.028 53.963 54.000 -0.014 0.000 0.835 433 D CB -0.116 40.759 40.800 0.126 0.000 1.009 433 D HN 0.322 nan 8.370 nan 0.000 0.479 434 W N -0.873 120.449 121.300 0.035 0.000 2.961 434 W HA 0.387 5.049 4.660 0.003 0.000 0.368 434 W C -0.642 175.908 176.519 0.053 0.000 1.213 434 W CA -1.292 56.077 57.345 0.040 0.000 1.173 434 W CB 0.147 29.630 29.460 0.038 0.000 1.487 434 W HN -0.366 nan 8.180 nan 0.000 0.585 435 Q N 1.930 121.944 119.800 0.357 0.000 2.337 435 Q HA 0.335 4.677 4.340 0.003 0.000 0.270 435 Q C -1.064 175.069 176.000 0.222 0.000 1.002 435 Q CA -0.060 55.871 55.803 0.213 0.000 0.888 435 Q CB 0.875 29.728 28.738 0.192 0.000 1.222 435 Q HN 0.658 nan 8.270 nan 0.000 0.400 436 L N 3.243 124.544 121.223 0.131 0.000 2.275 436 L HA 0.529 4.870 4.340 0.003 0.000 0.288 436 L C -0.950 176.005 176.870 0.142 0.000 1.046 436 L CA -0.075 54.860 54.840 0.158 0.000 0.805 436 L CB 1.066 43.198 42.059 0.121 0.000 1.193 436 L HN 0.700 nan 8.230 nan 0.000 0.426 437 S N 3.180 118.971 115.700 0.151 0.000 2.423 437 S HA 0.572 5.044 4.470 0.003 0.000 0.213 437 S C -1.293 173.350 174.600 0.071 0.000 1.131 437 S CA -0.385 57.874 58.200 0.099 0.000 1.155 437 S CB 0.773 64.029 63.200 0.093 0.000 1.202 437 S HN 0.671 nan 8.310 nan 0.000 0.441 438 S N 2.141 117.851 115.700 0.016 0.000 2.541 438 S HA 0.572 5.044 4.470 0.003 0.000 0.271 438 S C -0.904 173.646 174.600 -0.082 0.000 1.133 438 S CA -0.694 57.460 58.200 -0.077 0.000 0.876 438 S CB 2.078 65.097 63.200 -0.301 0.000 1.105 438 S HN 0.558 nan 8.310 nan 0.000 0.470 439 T N 3.144 117.637 114.554 -0.101 0.000 2.733 439 T HA 0.572 4.924 4.350 0.003 0.000 0.294 439 T C -0.546 174.065 174.700 -0.147 0.000 0.956 439 T CA -0.273 61.772 62.100 -0.092 0.000 0.987 439 T CB -0.168 68.657 68.868 -0.072 0.000 0.920 439 T HN 0.325 nan 8.240 nan 0.000 0.470 440 L N 2.581 123.742 121.223 -0.103 0.000 2.354 440 L HA 0.557 4.898 4.340 0.003 0.000 0.269 440 L C 0.032 176.795 176.870 -0.179 0.000 1.005 440 L CA -1.394 53.337 54.840 -0.181 0.000 0.819 440 L CB 1.852 43.792 42.059 -0.197 0.000 1.311 440 L HN 0.384 nan 8.230 nan 0.000 0.423 441 Q N 0.856 120.537 119.800 -0.199 0.000 2.286 441 Q HA 0.103 4.445 4.340 0.003 0.000 0.267 441 Q C 0.706 176.347 176.000 -0.598 0.000 1.028 441 Q CA 0.309 55.951 55.803 -0.268 0.000 0.901 441 Q CB 1.203 29.861 28.738 -0.134 0.000 1.183 441 Q HN 0.723 nan 8.270 nan 0.000 0.392 442 T N 0.363 114.445 114.554 -0.787 0.000 3.057 442 T HA 0.245 4.597 4.350 0.003 0.000 0.254 442 T C 1.327 175.620 174.700 -0.678 0.000 1.094 442 T CA 0.397 61.635 62.100 -1.438 0.000 1.088 442 T CB -0.076 68.205 68.868 -0.978 0.000 0.934 442 T HN 0.990 nan 8.240 nan 0.000 0.497 443 G N 1.001 109.586 108.800 -0.359 0.000 2.184 443 G HA2 -0.191 3.770 3.960 0.003 0.000 0.264 443 G HA3 -0.191 3.770 3.960 0.003 0.000 0.264 443 G C -0.192 174.624 174.900 -0.140 0.000 0.975 443 G CA 0.321 45.318 45.100 -0.172 0.000 0.642 443 G HN 0.563 nan 8.290 nan 0.000 0.536 444 L N 1.167 122.268 121.223 -0.204 0.000 2.360 444 L HA 0.608 4.950 4.340 0.003 0.000 0.271 444 L C -1.726 175.108 176.870 -0.061 0.000 1.057 444 L CA -2.460 52.294 54.840 -0.143 0.000 0.803 444 L CB 0.750 42.614 42.059 -0.323 0.000 1.207 444 L HN -0.152 nan 8.230 nan 0.000 0.445 445 P HA 0.091 nan 4.420 nan 0.000 0.264 445 P C -0.012 177.348 177.300 0.099 0.000 1.183 445 P CA -0.200 62.936 63.100 0.061 0.000 0.763 445 P CB 0.304 32.054 31.700 0.082 0.000 0.807 446 G N 1.870 110.678 108.800 0.013 0.000 2.464 446 G HA2 0.400 4.362 3.960 0.003 0.000 0.231 446 G HA3 0.400 4.362 3.960 0.003 0.000 0.231 446 G C 0.326 175.237 174.900 0.019 0.000 1.267 446 G CA 0.579 45.663 45.100 -0.026 0.000 0.863 446 G HN 0.821 nan 8.290 nan 0.000 0.559 447 G N -0.558 108.233 108.800 -0.014 0.000 2.359 447 G HA2 0.456 4.418 3.960 0.003 0.000 0.293 447 G HA3 0.456 4.418 3.960 0.003 0.000 0.293 447 G C -0.832 174.070 174.900 0.003 0.000 1.300 447 G CA -0.320 44.756 45.100 -0.040 0.000 0.888 447 G HN 0.847 nan 8.290 nan 0.000 0.541 448 T N 0.962 115.473 114.554 -0.072 0.000 2.770 448 T HA 0.632 4.983 4.350 0.003 0.000 0.283 448 T C -1.222 173.390 174.700 -0.146 0.000 0.988 448 T CA 0.072 62.189 62.100 0.028 0.000 0.957 448 T CB 0.705 69.611 68.868 0.062 0.000 0.930 448 T HN 0.381 nan 8.240 nan 0.000 0.443 449 Y N 0.725 121.008 120.300 -0.029 0.000 2.364 449 Y HA 0.375 4.927 4.550 0.003 0.000 0.340 449 Y C 0.601 176.470 175.900 -0.051 0.000 0.975 449 Y CA -1.138 56.934 58.100 -0.047 0.000 1.089 449 Y CB 0.958 39.391 38.460 -0.045 0.000 1.192 449 Y HN 0.582 nan 8.280 nan 0.000 0.454 450 c N 2.501 121.135 118.600 0.056 0.000 2.629 450 c HA 0.041 4.613 4.570 0.003 0.000 0.410 450 c C 0.564 174.660 174.090 0.011 0.000 1.339 450 c CA -0.628 55.707 56.329 0.010 0.000 1.810 450 c CB -0.884 41.608 42.510 -0.031 0.000 2.549 450 c HN 0.739 nan 8.230 nan 0.000 0.589 451 D N 1.768 122.170 120.400 0.002 0.000 2.401 451 D HA 0.147 4.789 4.640 0.003 0.000 0.254 451 D C 0.929 177.202 176.300 -0.046 0.000 1.192 451 D CA -0.144 53.843 54.000 -0.021 0.000 0.885 451 D CB 0.889 41.665 40.800 -0.040 0.000 1.147 451 D HN 0.459 nan 8.370 nan 0.000 0.478 452 V N 2.510 122.401 119.914 -0.038 0.000 3.649 452 V HA 0.077 4.199 4.120 0.003 0.000 0.275 452 V C 1.453 177.522 176.094 -0.042 0.000 1.281 452 V CA 0.033 62.329 62.300 -0.007 0.000 1.143 452 V CB -0.486 31.395 31.823 0.095 0.000 0.892 452 V HN 0.491 nan 8.190 nan 0.000 0.441 453 I N 2.311 122.788 120.570 -0.156 0.000 2.339 453 I HA -0.031 4.141 4.170 0.003 0.000 0.245 453 I C 2.733 178.738 176.117 -0.185 0.000 1.096 453 I CA 2.000 63.135 61.300 -0.276 0.000 1.408 453 I CB -1.198 36.395 38.000 -0.679 0.000 1.092 453 I HN 0.593 nan 8.210 nan 0.000 0.423 454 S N -0.335 115.271 115.700 -0.156 0.000 2.496 454 S HA 0.308 4.780 4.470 0.003 0.000 0.224 454 S C 1.037 175.600 174.600 -0.062 0.000 0.996 454 S CA 0.393 58.531 58.200 -0.103 0.000 0.927 454 S CB 0.030 63.176 63.200 -0.091 0.000 0.774 454 S HN 0.461 nan 8.310 nan 0.000 0.524 455 G N -0.277 108.491 108.800 -0.052 0.000 2.570 455 G HA2 0.515 4.477 3.960 0.003 0.000 0.310 455 G HA3 0.515 4.477 3.960 0.003 0.000 0.310 455 G C -2.379 172.505 174.900 -0.028 0.000 1.266 455 G CA -0.653 44.426 45.100 -0.034 0.000 0.825 455 G HN 0.187 nan 8.290 nan 0.000 0.483 456 D N -0.186 120.196 120.400 -0.031 0.000 2.581 456 D HA 0.297 4.939 4.640 0.003 0.000 0.232 456 D C -0.906 175.367 176.300 -0.046 0.000 1.143 456 D CA -0.607 53.369 54.000 -0.040 0.000 0.881 456 D CB 2.917 43.691 40.800 -0.044 0.000 1.500 456 D HN 0.373 nan 8.370 nan 0.000 0.458 457 K N 1.260 121.626 120.400 -0.057 0.000 2.349 457 K HA 0.324 4.645 4.320 0.003 0.000 0.288 457 K C -1.166 175.401 176.600 -0.056 0.000 1.058 457 K CA -0.194 56.060 56.287 -0.055 0.000 0.953 457 K CB 0.510 32.976 32.500 -0.057 0.000 0.997 457 K HN 0.115 nan 8.250 nan 0.000 0.477 458 V N 5.031 124.918 119.914 -0.045 0.000 2.443 458 V HA 0.339 4.460 4.120 0.003 0.000 0.293 458 V C 0.883 176.956 176.094 -0.034 0.000 1.021 458 V CA -0.016 62.260 62.300 -0.040 0.000 0.848 458 V CB 0.708 32.511 31.823 -0.034 0.000 0.998 458 V HN 1.193 nan 8.190 nan 0.000 0.424 459 G N 5.109 113.889 108.800 -0.032 0.000 2.660 459 G HA2 -0.360 3.602 3.960 0.003 0.000 0.321 459 G HA3 -0.360 3.602 3.960 0.003 0.000 0.321 459 G C 0.626 175.507 174.900 -0.032 0.000 1.246 459 G CA 0.801 45.884 45.100 -0.028 0.000 1.000 459 G HN 1.165 nan 8.290 nan 0.000 0.550 460 N N 0.875 119.556 118.700 -0.031 0.000 2.376 460 N HA 0.380 5.122 4.740 0.003 0.000 0.249 460 N C 0.017 175.504 175.510 -0.038 0.000 1.140 460 N CA 0.904 53.932 53.050 -0.036 0.000 0.870 460 N CB 0.818 39.285 38.487 -0.034 0.000 1.124 460 N HN 0.555 nan 8.380 nan 0.000 0.505 461 S N -0.413 115.265 115.700 -0.036 0.000 2.634 461 S HA 0.653 5.125 4.470 0.003 0.000 0.296 461 S C -1.051 173.528 174.600 -0.036 0.000 1.104 461 S CA -0.442 57.737 58.200 -0.035 0.000 0.920 461 S CB 1.120 64.302 63.200 -0.030 0.000 1.111 461 S HN 0.366 nan 8.310 nan 0.000 0.493 462 c N 1.761 120.341 118.600 -0.033 0.000 2.376 462 c HA 0.513 5.085 4.570 0.003 0.000 0.335 462 c C 1.994 176.067 174.090 -0.029 0.000 1.229 462 c CA -0.509 55.801 56.329 -0.032 0.000 1.867 462 c CB 0.661 43.155 42.510 -0.028 0.000 2.319 462 c HN 1.033 nan 8.230 nan 0.000 0.515 463 T N -0.705 113.832 114.554 -0.029 0.000 3.067 463 T HA 0.254 4.606 4.350 0.003 0.000 0.257 463 T C 0.880 175.563 174.700 -0.027 0.000 1.105 463 T CA 0.829 62.913 62.100 -0.026 0.000 1.104 463 T CB 0.104 68.957 68.868 -0.024 0.000 0.925 463 T HN 0.871 nan 8.240 nan 0.000 0.498 464 G N 0.797 109.579 108.800 -0.030 0.000 3.234 464 G HA2 0.655 4.617 3.960 0.003 0.000 0.159 464 G HA3 0.655 4.617 3.960 0.003 0.000 0.159 464 G C -0.669 174.212 174.900 -0.032 0.000 1.175 464 G CA -1.262 43.818 45.100 -0.034 0.000 0.900 464 G HN 0.398 nan 8.290 nan 0.000 0.621 465 I N 1.143 121.691 120.570 -0.036 0.000 2.692 465 I HA 0.143 4.314 4.170 0.003 0.000 0.284 465 I C 0.098 176.203 176.117 -0.020 0.000 1.159 465 I CA 0.498 61.780 61.300 -0.030 0.000 1.423 465 I CB 0.800 38.780 38.000 -0.034 0.000 1.380 465 I HN 0.172 nan 8.210 nan 0.000 0.580 466 K N 5.110 125.500 120.400 -0.017 0.000 2.221 466 K HA 0.594 4.916 4.320 0.003 0.000 0.258 466 K C -1.264 175.332 176.600 -0.005 0.000 0.944 466 K CA -0.763 55.524 56.287 0.000 0.000 0.823 466 K CB 2.340 34.840 32.500 0.001 0.000 1.113 466 K HN 0.250 nan 8.250 nan 0.000 0.431 467 V N 3.574 123.500 119.914 0.020 0.000 2.334 467 V HA 0.117 4.238 4.120 0.003 0.000 0.281 467 V C -1.047 175.069 176.094 0.037 0.000 1.016 467 V CA -0.857 61.415 62.300 -0.048 0.000 0.832 467 V CB 0.459 32.232 31.823 -0.084 0.000 0.999 467 V HN 0.617 nan 8.190 nan 0.000 0.439 468 Y N 5.886 126.123 120.300 -0.105 0.000 2.452 468 Y HA 0.545 5.097 4.550 0.003 0.000 0.348 468 Y C -0.187 175.665 175.900 -0.079 0.000 0.985 468 Y CA -0.532 57.531 58.100 -0.061 0.000 1.214 468 Y CB 1.170 39.585 38.460 -0.076 0.000 1.136 468 Y HN 0.404 nan 8.280 nan 0.000 0.523 469 V N 6.651 126.162 119.914 -0.671 0.000 2.394 469 V HA 0.251 4.373 4.120 0.003 0.000 0.282 469 V C 0.381 175.997 176.094 -0.796 0.000 1.031 469 V CA -0.652 61.309 62.300 -0.566 0.000 0.881 469 V CB 1.246 32.939 31.823 -0.216 0.000 0.982 469 V HN 0.886 nan 8.190 nan 0.000 0.451 470 S N 3.462 118.817 115.700 -0.574 0.000 2.596 470 S HA 0.063 4.535 4.470 0.003 0.000 0.260 470 S C 1.703 176.184 174.600 -0.199 0.000 1.336 470 S CA 0.441 58.425 58.200 -0.359 0.000 0.993 470 S CB 1.142 64.234 63.200 -0.179 0.000 0.923 470 S HN 0.810 nan 8.310 nan 0.000 0.567 471 S N 0.951 116.595 115.700 -0.092 0.000 2.387 471 S HA -0.163 4.309 4.470 0.003 0.000 0.230 471 S C 1.270 175.834 174.600 -0.061 0.000 1.035 471 S CA 1.926 60.095 58.200 -0.052 0.000 1.014 471 S CB -0.656 62.535 63.200 -0.015 0.000 0.836 471 S HN 0.886 nan 8.310 nan 0.000 0.466 472 D N -0.924 119.434 120.400 -0.071 0.000 2.340 472 D HA 0.216 4.858 4.640 0.003 0.000 0.220 472 D C 1.161 177.403 176.300 -0.096 0.000 1.039 472 D CA 0.883 54.843 54.000 -0.067 0.000 0.866 472 D CB -0.515 40.253 40.800 -0.053 0.000 0.913 472 D HN 0.435 nan 8.370 nan 0.000 0.523 473 G N 0.046 108.768 108.800 -0.131 0.000 2.175 473 G HA2 -0.258 3.704 3.960 0.003 0.000 0.244 473 G HA3 -0.258 3.704 3.960 0.003 0.000 0.244 473 G C 0.481 175.246 174.900 -0.225 0.000 0.982 473 G CA 0.430 45.427 45.100 -0.172 0.000 0.641 473 G HN 0.798 nan 8.290 nan 0.000 0.527 474 T N -1.381 113.056 114.554 -0.194 0.000 2.913 474 T HA 0.886 5.238 4.350 0.003 0.000 0.287 474 T C 0.065 174.626 174.700 -0.232 0.000 1.008 474 T CA 0.636 62.620 62.100 -0.195 0.000 1.067 474 T CB 2.280 71.066 68.868 -0.136 0.000 0.996 474 T HN 1.944 nan 8.240 nan 0.000 0.513 475 A N 1.431 124.120 122.820 -0.218 0.000 2.594 475 A HA 0.620 4.942 4.320 0.003 0.000 0.295 475 A C -0.692 176.686 177.584 -0.343 0.000 1.071 475 A CA -1.002 50.834 52.037 -0.335 0.000 0.685 475 A CB 1.631 20.328 19.000 -0.506 0.000 1.285 475 A HN 0.967 nan 8.150 nan 0.000 0.405 476 Q N 0.567 120.150 119.800 -0.363 0.000 2.288 476 Q HA 0.588 4.929 4.340 0.003 0.000 0.254 476 Q C -1.795 173.874 176.000 -0.552 0.000 0.932 476 Q CA 0.004 55.638 55.803 -0.282 0.000 0.902 476 Q CB 0.433 29.081 28.738 -0.150 0.000 1.203 476 Q HN 0.513 nan 8.270 nan 0.000 0.415 477 F N 1.589 121.487 119.950 -0.085 0.000 2.467 477 F HA 0.334 4.862 4.527 0.003 0.000 0.336 477 F C 0.087 175.857 175.800 -0.049 0.000 1.123 477 F CA -0.701 57.259 58.000 -0.067 0.000 0.964 477 F CB 2.258 41.209 39.000 -0.082 0.000 1.136 477 F HN 0.361 nan 8.300 nan 0.000 0.447 478 S N 5.362 121.117 115.700 0.091 0.000 2.640 478 S HA 0.748 5.219 4.470 0.003 0.000 0.320 478 S C -0.978 173.664 174.600 0.069 0.000 1.097 478 S CA -0.372 57.869 58.200 0.069 0.000 1.092 478 S CB 0.078 63.295 63.200 0.029 0.000 0.988 478 S HN 0.541 nan 8.310 nan 0.000 0.470 479 I N 3.632 124.248 120.570 0.077 0.000 2.468 479 I HA 0.283 4.454 4.170 0.003 0.000 0.284 479 I C 0.214 176.364 176.117 0.055 0.000 1.038 479 I CA -0.586 60.750 61.300 0.060 0.000 1.083 479 I CB 2.022 40.060 38.000 0.063 0.000 1.223 479 I HN 0.541 nan 8.210 nan 0.000 0.443 480 S N 4.381 120.108 115.700 0.046 0.000 2.576 480 S HA 0.070 4.542 4.470 0.003 0.000 0.276 480 S C 1.448 176.069 174.600 0.034 0.000 1.339 480 S CA -0.519 57.709 58.200 0.047 0.000 1.039 480 S CB 0.534 63.759 63.200 0.042 0.000 0.902 480 S HN 0.768 nan 8.310 nan 0.000 0.516 481 N N 2.403 121.120 118.700 0.029 0.000 2.573 481 N HA -0.096 4.646 4.740 0.003 0.000 0.187 481 N C 1.054 176.576 175.510 0.020 0.000 1.107 481 N CA 0.975 54.028 53.050 0.004 0.000 0.918 481 N CB -0.335 38.145 38.487 -0.012 0.000 0.966 481 N HN 0.529 nan 8.380 nan 0.000 0.448 482 S N -1.248 114.470 115.700 0.031 0.000 2.557 482 S HA 0.468 4.940 4.470 0.003 0.000 0.223 482 S C 0.785 175.401 174.600 0.027 0.000 0.969 482 S CA -0.473 57.744 58.200 0.030 0.000 0.927 482 S CB -0.028 63.191 63.200 0.032 0.000 0.806 482 S HN 0.464 nan 8.310 nan 0.000 0.489 483 A N 1.855 124.692 122.820 0.029 0.000 2.531 483 A HA 0.214 4.536 4.320 0.003 0.000 0.236 483 A C 1.208 178.811 177.584 0.031 0.000 1.062 483 A CA -0.070 51.982 52.037 0.025 0.000 0.760 483 A CB 0.019 19.035 19.000 0.027 0.000 0.995 483 A HN 0.556 nan 8.150 nan 0.000 0.501 484 E N 0.857 121.069 120.200 0.019 0.000 2.058 484 E HA -0.147 4.205 4.350 0.003 0.000 0.194 484 E C -0.420 176.211 176.600 0.052 0.000 0.997 484 E CA 1.296 57.709 56.400 0.022 0.000 0.801 484 E CB 0.057 29.756 29.700 -0.003 0.000 0.746 484 E HN 0.697 nan 8.360 nan 0.000 0.450 485 D N 0.562 120.989 120.400 0.046 0.000 2.454 485 D HA 0.122 4.764 4.640 0.003 0.000 0.247 485 D C -2.238 174.135 176.300 0.122 0.000 1.129 485 D CA -1.426 52.642 54.000 0.112 0.000 0.877 485 D CB 1.526 42.316 40.800 -0.016 0.000 1.082 485 D HN 0.039 nan 8.370 nan 0.000 0.537 486 P HA 0.135 nan 4.420 nan 0.000 0.235 486 P C -0.748 176.722 177.300 0.283 0.000 1.725 486 P CA -0.213 62.995 63.100 0.180 0.000 0.894 486 P CB -0.825 30.952 31.700 0.128 0.000 1.704 487 F N -1.562 118.342 119.950 -0.077 0.000 2.654 487 F HA 0.690 5.218 4.527 0.003 0.000 0.308 487 F C -1.610 174.042 175.800 -0.247 0.000 1.108 487 F CA -1.666 56.184 58.000 -0.249 0.000 0.957 487 F CB 1.196 39.926 39.000 -0.450 0.000 1.309 487 F HN -0.341 nan 8.300 nan 0.000 0.446 488 I N 2.188 122.561 120.570 -0.328 0.000 2.647 488 I HA 0.807 4.979 4.170 0.003 0.000 0.295 488 I C -0.916 175.024 176.117 -0.295 0.000 1.078 488 I CA -1.142 59.991 61.300 -0.277 0.000 1.048 488 I CB 2.211 40.206 38.000 -0.008 0.000 1.239 488 I HN 0.987 nan 8.210 nan 0.000 0.421 489 A N 7.139 129.844 122.820 -0.192 0.000 2.427 489 A HA 0.896 5.217 4.320 0.003 0.000 0.298 489 A C -1.018 176.620 177.584 0.090 0.000 1.036 489 A CA -0.469 51.512 52.037 -0.093 0.000 0.701 489 A CB 1.479 20.373 19.000 -0.177 0.000 1.250 489 A HN 0.699 nan 8.150 nan 0.000 0.412 490 I N -0.148 120.541 120.570 0.199 0.000 2.865 490 I HA 0.946 5.118 4.170 0.003 0.000 0.302 490 I C -0.705 175.500 176.117 0.147 0.000 1.140 490 I CA -0.961 60.401 61.300 0.103 0.000 1.021 490 I CB 2.455 40.463 38.000 0.014 0.000 1.233 490 I HN 0.976 nan 8.210 nan 0.000 0.427 491 H N 2.505 121.670 119.070 0.158 0.000 2.960 491 H HA 0.731 5.289 4.556 0.003 0.000 0.323 491 H C 0.327 175.767 175.328 0.188 0.000 1.326 491 H CA -0.348 55.711 56.048 0.019 0.000 1.124 491 H CB 1.108 30.738 29.762 -0.219 0.000 1.853 491 H HN 0.644 nan 8.280 nan 0.000 0.536 492 A N -0.047 122.980 122.820 0.345 0.000 1.986 492 A HA -0.180 4.142 4.320 0.003 0.000 0.220 492 A C 1.428 179.179 177.584 0.280 0.000 1.171 492 A CA 1.965 54.177 52.037 0.292 0.000 0.640 492 A CB -0.791 18.299 19.000 0.151 0.000 0.811 492 A HN 0.783 nan 8.150 nan 0.000 0.451 493 E N -0.335 120.151 120.200 0.476 0.000 2.479 493 E HA 0.013 4.365 4.350 0.003 0.000 0.193 493 E C 1.305 178.038 176.600 0.222 0.000 1.049 493 E CA 0.508 57.126 56.400 0.363 0.000 0.870 493 E CB 0.106 30.092 29.700 0.478 0.000 0.944 493 E HN 0.708 nan 8.360 nan 0.000 0.492 494 S N 0.334 116.035 115.700 0.002 0.000 2.557 494 S HA 0.097 4.569 4.470 0.003 0.000 0.223 494 S C 0.597 175.152 174.600 -0.074 0.000 0.969 494 S CA -0.439 57.687 58.200 -0.123 0.000 0.927 494 S CB 0.107 63.090 63.200 -0.362 0.000 0.806 494 S HN -0.033 nan 8.310 nan 0.000 0.489 495 K N 1.880 122.206 120.400 -0.123 0.000 2.322 495 K HA 0.314 4.636 4.320 0.003 0.000 0.283 495 K C -0.120 176.323 176.600 -0.261 0.000 1.042 495 K CA -0.427 55.591 56.287 -0.449 0.000 0.958 495 K CB 0.454 32.555 32.500 -0.665 0.000 0.984 495 K HN 0.350 nan 8.250 nan 0.000 0.473 496 L N 0.000 121.069 121.223 -0.256 0.000 2.949 496 L HA 0.000 4.342 4.340 0.003 0.000 0.249 496 L CA 0.000 54.751 54.840 -0.148 0.000 0.813 496 L CB 0.000 41.993 42.059 -0.110 0.000 0.961 496 L HN 0.000 nan 8.230 nan 0.000 0.502