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 1kxv_1_B DATA FIRST_RESID 1 DATA SEQUENCE QYAPQTQSGR TSIVHLFEWR WVDIALEcER YLGPKGFGGV QVSPPNENIV DATA SEQUENCE VTNPSRPWWE RYQPVSYKLc TRSGNENEFR DMVTRcNNVG VRIYVDAVIN DATA SEQUENCE HMCGSGAAAG TGTTcGSYCN PGSREFPAVP 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 0.000 175.917 176.000 -0.139 0.000 1.003 1 Q CA 0.000 55.672 55.803 -0.219 0.000 1.022 1 Q CB 0.000 28.485 28.738 -0.421 0.000 1.108 2 Y N 2.167 122.561 120.300 0.157 0.000 2.503 2 Y HA 0.635 5.111 4.550 -0.124 0.000 0.278 2 Y C 1.380 177.370 175.900 0.152 0.000 1.111 2 Y CA 0.194 58.400 58.100 0.176 0.000 1.270 2 Y CB 0.283 38.785 38.460 0.071 0.000 1.063 2 Y HN 0.255 nan 8.280 nan 0.000 0.548 3 A N 2.635 125.556 122.820 0.168 0.000 2.409 3 A HA 0.232 4.477 4.320 -0.125 0.000 0.262 3 A C -1.338 176.020 177.584 -0.377 0.000 1.113 3 A CA -1.250 50.741 52.037 -0.077 0.000 0.790 3 A CB 0.147 19.130 19.000 -0.029 0.000 1.046 3 A HN 0.080 nan 8.150 nan 0.000 0.496 4 P HA -0.173 nan 4.420 nan 0.000 0.220 4 P C -0.036 176.935 177.300 -0.549 0.000 1.148 4 P CA 0.958 63.095 63.100 -1.604 0.000 0.803 4 P CB 0.102 30.674 31.700 -1.881 0.000 0.782 5 Q N -1.187 118.462 119.800 -0.252 0.000 2.460 5 Q HA -0.118 4.147 4.340 -0.125 0.000 0.248 5 Q C 0.338 176.413 176.000 0.125 0.000 0.847 5 Q CA 1.364 57.176 55.803 0.016 0.000 1.214 5 Q CB -3.221 25.546 28.738 0.049 0.000 1.523 5 Q HN 0.492 nan 8.270 nan 0.000 0.602 6 T N -2.503 112.065 114.554 0.023 0.000 2.766 6 T HA 0.284 4.560 4.350 -0.125 0.000 0.295 6 T C 0.561 175.284 174.700 0.038 0.000 1.024 6 T CA -0.465 61.682 62.100 0.079 0.000 1.018 6 T CB 1.412 70.327 68.868 0.078 0.000 1.002 6 T HN 0.287 nan 8.240 nan 0.000 0.532 7 Q N 0.783 120.590 119.800 0.011 0.000 2.330 7 Q HA 0.135 4.400 4.340 -0.125 0.000 0.279 7 Q C 0.272 176.258 176.000 -0.023 0.000 1.024 7 Q CA -0.334 55.458 55.803 -0.018 0.000 0.900 7 Q CB 0.425 29.140 28.738 -0.038 0.000 1.221 7 Q HN 0.801 nan 8.270 nan 0.000 0.396 8 S N 2.705 118.390 115.700 -0.025 0.000 2.593 8 S HA 0.189 4.585 4.470 -0.125 0.000 0.300 8 S C 0.980 175.543 174.600 -0.062 0.000 1.267 8 S CA 1.158 59.337 58.200 -0.035 0.000 1.065 8 S CB -0.380 62.803 63.200 -0.029 0.000 0.807 8 S HN 1.101 nan 8.310 nan 0.000 0.499 9 G N 4.584 113.338 108.800 -0.077 0.000 2.195 9 G HA2 -0.213 3.672 3.960 -0.125 0.000 0.246 9 G HA3 -0.213 3.672 3.960 -0.125 0.000 0.246 9 G C -0.014 174.787 174.900 -0.165 0.000 0.984 9 G CA 0.122 45.145 45.100 -0.127 0.000 0.633 9 G HN 0.809 nan 8.290 nan 0.000 0.525 10 R N 0.280 120.715 120.500 -0.107 0.000 2.445 10 R HA 0.607 4.873 4.340 -0.125 0.000 0.308 10 R C 0.911 177.187 176.300 -0.040 0.000 0.961 10 R CA 0.145 56.181 56.100 -0.106 0.000 0.862 10 R CB 1.262 31.530 30.300 -0.053 0.000 1.144 10 R HN 0.299 nan 8.270 nan 0.000 0.447 11 T N -2.848 111.646 114.554 -0.099 0.000 3.111 11 T HA 0.260 4.535 4.350 -0.125 0.000 0.284 11 T C 0.268 174.731 174.700 -0.395 0.000 0.983 11 T CA -0.282 61.756 62.100 -0.103 0.000 0.900 11 T CB 0.455 69.232 68.868 -0.151 0.000 1.132 11 T HN 0.288 nan 8.240 nan 0.000 0.531 12 S N 1.203 116.728 115.700 -0.291 0.000 2.618 12 S HA 0.818 5.214 4.470 -0.125 0.000 0.277 12 S C -0.957 173.602 174.600 -0.068 0.000 1.138 12 S CA -1.045 56.906 58.200 -0.414 0.000 0.844 12 S CB 1.754 64.765 63.200 -0.315 0.000 1.127 12 S HN 0.597 nan 8.310 nan 0.000 0.474 13 I N -0.681 119.866 120.570 -0.038 0.000 2.785 13 I HA 0.909 5.005 4.170 -0.125 0.000 0.302 13 I C -0.867 175.328 176.117 0.130 0.000 1.069 13 I CA -1.285 60.094 61.300 0.132 0.000 1.045 13 I CB 1.874 39.939 38.000 0.108 0.000 1.236 13 I HN 0.421 nan 8.210 nan 0.000 0.429 14 V N 0.724 120.739 119.914 0.169 0.000 2.495 14 V HA 0.468 4.513 4.120 -0.125 0.000 0.298 14 V C -0.523 175.608 176.094 0.061 0.000 1.031 14 V CA -0.499 61.857 62.300 0.093 0.000 0.871 14 V CB 1.167 32.972 31.823 -0.030 0.000 0.988 14 V HN 0.888 nan 8.190 nan 0.000 0.432 15 H N 5.358 124.403 119.070 -0.042 0.000 2.846 15 H HA 0.456 4.938 4.556 -0.125 0.000 0.278 15 H C -0.411 174.845 175.328 -0.120 0.000 1.117 15 H CA -1.078 54.965 56.048 -0.009 0.000 1.406 15 H CB 0.717 30.503 29.762 0.039 0.000 1.445 15 H HN 0.766 nan 8.280 nan 0.000 0.469 16 L N 7.746 128.872 121.223 -0.162 0.000 2.399 16 L HA 0.121 4.387 4.340 -0.125 0.000 0.257 16 L C 0.262 177.010 176.870 -0.202 0.000 1.236 16 L CA -0.470 53.965 54.840 -0.676 0.000 1.144 16 L CB -0.596 40.779 42.059 -1.140 0.000 1.379 16 L HN 0.546 nan 8.230 nan 0.000 0.414 17 F N 4.391 124.106 119.950 -0.392 0.000 2.571 17 F HA -0.063 4.389 4.527 -0.126 0.000 0.390 17 F C 1.171 177.190 175.800 0.364 0.000 1.043 17 F CA 0.270 58.118 58.000 -0.254 0.000 1.164 17 F CB 0.209 38.943 39.000 -0.443 0.000 1.049 17 F HN 0.543 nan 8.300 nan 0.000 0.552 18 E N 2.663 122.938 120.200 0.125 0.000 3.673 18 E HA -0.283 3.992 4.350 -0.125 0.000 0.309 18 E C -0.701 176.034 176.600 0.226 0.000 0.819 18 E CA 0.848 57.290 56.400 0.070 0.000 1.111 18 E CB -1.505 28.101 29.700 -0.156 0.000 1.561 18 E HN 0.643 nan 8.360 nan 0.000 0.450 19 W N 1.857 123.100 121.300 -0.095 0.000 2.158 19 W HA 0.184 4.769 4.660 -0.125 0.000 0.339 19 W C 1.478 177.847 176.519 -0.250 0.000 1.294 19 W CA 0.017 57.183 57.345 -0.298 0.000 1.231 19 W CB 0.234 29.520 29.460 -0.289 0.000 1.143 19 W HN -0.087 nan 8.180 nan 0.000 0.571 20 R N 2.058 122.480 120.500 -0.129 0.000 2.582 20 R HA 0.108 4.373 4.340 -0.125 0.000 0.271 20 R C 1.021 177.356 176.300 0.059 0.000 1.078 20 R CA -0.403 55.554 56.100 -0.239 0.000 1.127 20 R CB 0.563 30.748 30.300 -0.193 0.000 1.038 20 R HN 0.692 nan 8.270 nan 0.000 0.500 21 W N 0.951 122.306 121.300 0.092 0.000 2.338 21 W HA -0.226 4.359 4.660 -0.126 0.000 0.304 21 W C 2.012 178.551 176.519 0.032 0.000 1.212 21 W CA 0.505 57.892 57.345 0.072 0.000 1.264 21 W CB -0.428 29.088 29.460 0.093 0.000 1.142 21 W HN 0.475 nan 8.180 nan 0.000 0.512 22 V N -1.704 118.359 119.914 0.248 0.000 2.490 22 V HA -0.249 3.796 4.120 -0.125 0.000 0.250 22 V C 1.613 177.765 176.094 0.096 0.000 1.061 22 V CA 2.229 64.610 62.300 0.135 0.000 1.064 22 V CB -0.843 31.028 31.823 0.080 0.000 0.670 22 V HN 0.079 nan 8.190 nan 0.000 0.461 23 D N 0.586 121.032 120.400 0.076 0.000 2.149 23 D HA 0.025 4.590 4.640 -0.125 0.000 0.201 23 D C 2.192 178.623 176.300 0.218 0.000 0.972 23 D CA 1.675 55.700 54.000 0.042 0.000 0.835 23 D CB 0.018 40.706 40.800 -0.186 0.000 0.966 23 D HN 0.515 nan 8.370 nan 0.000 0.476 24 I N 1.314 122.055 120.570 0.286 0.000 2.252 24 I HA -0.197 3.898 4.170 -0.125 0.000 0.245 24 I C 2.555 178.735 176.117 0.107 0.000 1.102 24 I CA 0.682 62.117 61.300 0.225 0.000 1.385 24 I CB -0.199 37.928 38.000 0.212 0.000 1.064 24 I HN -0.103 nan 8.210 nan 0.000 0.414 25 A N 1.155 124.030 122.820 0.092 0.000 1.908 25 A HA -0.171 4.074 4.320 -0.125 0.000 0.218 25 A C 2.282 179.893 177.584 0.046 0.000 1.181 25 A CA 1.512 53.568 52.037 0.032 0.000 0.627 25 A CB -0.833 18.185 19.000 0.030 0.000 0.818 25 A HN 0.376 nan 8.150 nan 0.000 0.445 26 L N -1.159 120.105 121.223 0.069 0.000 2.093 26 L HA -0.143 4.122 4.340 -0.125 0.000 0.208 26 L C 2.573 179.499 176.870 0.093 0.000 1.085 26 L CA 1.560 56.440 54.840 0.067 0.000 0.755 26 L CB -0.356 41.736 42.059 0.055 0.000 0.904 26 L HN 0.450 nan 8.230 nan 0.000 0.435 27 E N -0.441 119.838 120.200 0.131 0.000 2.150 27 E HA -0.193 4.082 4.350 -0.125 0.000 0.193 27 E C 2.228 178.902 176.600 0.124 0.000 0.985 27 E CA 1.264 57.764 56.400 0.167 0.000 0.814 27 E CB -0.173 29.665 29.700 0.230 0.000 0.752 27 E HN 0.426 nan 8.360 nan 0.000 0.466 28 c N 0.477 119.114 118.600 0.062 0.000 2.453 28 c HA -0.070 4.426 4.570 -0.125 0.000 0.277 28 c C 2.349 176.469 174.090 0.050 0.000 1.262 28 c CA 1.089 57.437 56.329 0.030 0.000 1.718 28 c CB -0.826 41.671 42.510 -0.021 0.000 2.031 28 c HN 0.537 nan 8.230 nan 0.000 0.480 29 E N 0.503 120.733 120.200 0.050 0.000 2.072 29 E HA -0.166 4.109 4.350 -0.125 0.000 0.190 29 E C 2.357 179.001 176.600 0.073 0.000 0.982 29 E CA 0.936 57.367 56.400 0.050 0.000 0.803 29 E CB -0.201 29.523 29.700 0.041 0.000 0.755 29 E HN 0.689 nan 8.360 nan 0.000 0.453 30 R N -0.903 119.659 120.500 0.104 0.000 2.246 30 R HA -0.017 4.248 4.340 -0.125 0.000 0.199 30 R C 1.161 177.580 176.300 0.198 0.000 0.984 30 R CA 0.998 57.175 56.100 0.128 0.000 1.015 30 R CB 0.103 30.478 30.300 0.124 0.000 0.930 30 R HN 0.268 nan 8.270 nan 0.000 0.475 31 Y N -0.058 120.273 120.300 0.052 0.000 3.147 31 Y HA 0.244 4.719 4.550 -0.125 0.000 0.219 31 Y C 1.693 177.642 175.900 0.082 0.000 1.021 31 Y CA -0.267 57.870 58.100 0.062 0.000 1.440 31 Y CB 0.105 38.591 38.460 0.043 0.000 1.472 31 Y HN -0.153 nan 8.280 nan 0.000 0.408 32 L N 0.538 121.834 121.223 0.122 0.000 2.042 32 L HA -0.125 4.140 4.340 -0.125 0.000 0.210 32 L C 2.481 179.416 176.870 0.108 0.000 1.076 32 L CA 1.740 56.601 54.840 0.034 0.000 0.749 32 L CB -1.083 40.972 42.059 -0.005 0.000 0.893 32 L HN 0.515 nan 8.230 nan 0.000 0.432 33 G N 0.551 109.393 108.800 0.070 0.000 2.453 33 G HA2 -0.185 3.700 3.960 -0.125 0.000 0.215 33 G HA3 -0.185 3.700 3.960 -0.125 0.000 0.215 33 G C -0.633 174.322 174.900 0.091 0.000 1.201 33 G CA 0.747 45.888 45.100 0.068 0.000 0.784 33 G HN 0.314 nan 8.290 nan 0.000 0.545 34 P HA -0.009 nan 4.420 nan 0.000 0.218 34 P C 1.479 178.865 177.300 0.143 0.000 1.148 34 P CA 1.052 64.198 63.100 0.077 0.000 0.822 34 P CB 0.163 31.875 31.700 0.020 0.000 0.784 35 K N -1.514 118.941 120.400 0.093 0.000 2.417 35 K HA 0.281 4.526 4.320 -0.125 0.000 0.196 35 K C 1.200 178.071 176.600 0.451 0.000 1.023 35 K CA 0.530 56.941 56.287 0.207 0.000 1.122 35 K CB -0.589 31.830 32.500 -0.135 0.000 0.850 35 K HN 0.168 nan 8.250 nan 0.000 0.521 36 G N 1.540 110.540 108.800 0.332 0.000 2.143 36 G HA2 -0.273 3.613 3.960 -0.125 0.000 0.248 36 G HA3 -0.273 3.613 3.960 -0.125 0.000 0.248 36 G C -0.132 174.773 174.900 0.009 0.000 0.991 36 G CA -0.329 44.819 45.100 0.079 0.000 0.689 36 G HN 0.213 nan 8.290 nan 0.000 0.522 37 F N 0.643 120.608 119.950 0.025 0.000 2.484 37 F HA 0.476 4.928 4.527 -0.125 0.000 0.360 37 F C 1.831 177.645 175.800 0.022 0.000 1.101 37 F CA 1.028 59.047 58.000 0.032 0.000 1.251 37 F CB 1.326 40.367 39.000 0.068 0.000 1.132 37 F HN -0.003 nan 8.300 nan 0.000 0.570 38 G N 1.561 110.460 108.800 0.166 0.000 2.464 38 G HA2 0.396 4.282 3.960 -0.125 0.000 0.217 38 G HA3 0.396 4.282 3.960 -0.125 0.000 0.217 38 G C 0.492 175.528 174.900 0.228 0.000 1.138 38 G CA 0.656 45.851 45.100 0.159 0.000 0.793 38 G HN 1.035 nan 8.290 nan 0.000 0.539 39 G N -2.060 106.910 108.800 0.283 0.000 2.349 39 G HA2 0.442 4.327 3.960 -0.125 0.000 0.294 39 G HA3 0.442 4.327 3.960 -0.125 0.000 0.294 39 G C -2.177 172.885 174.900 0.269 0.000 1.380 39 G CA -0.294 44.993 45.100 0.311 0.000 0.811 39 G HN 0.480 nan 8.290 nan 0.000 0.519 40 V N 0.504 120.564 119.914 0.243 0.000 2.531 40 V HA 0.559 4.604 4.120 -0.125 0.000 0.301 40 V C -0.049 176.210 176.094 0.274 0.000 1.034 40 V CA -0.656 61.736 62.300 0.152 0.000 0.865 40 V CB 1.602 33.422 31.823 -0.005 0.000 0.995 40 V HN 0.858 nan 8.190 nan 0.000 0.424 41 Q N 3.693 123.657 119.800 0.273 0.000 2.296 41 Q HA 0.583 4.848 4.340 -0.125 0.000 0.257 41 Q C -0.577 175.613 176.000 0.317 0.000 0.942 41 Q CA -0.423 55.569 55.803 0.314 0.000 0.939 41 Q CB 1.695 30.565 28.738 0.219 0.000 1.198 41 Q HN 0.805 nan 8.270 nan 0.000 0.429 42 V N 1.179 121.276 119.914 0.305 0.000 2.966 42 V HA 0.577 4.622 4.120 -0.125 0.000 0.317 42 V C 0.163 176.543 176.094 0.477 0.000 1.070 42 V CA -0.863 61.683 62.300 0.410 0.000 1.008 42 V CB 1.650 33.688 31.823 0.359 0.000 1.070 42 V HN 0.753 nan 8.190 nan 0.000 0.457 43 S N 2.525 118.573 115.700 0.581 0.000 2.589 43 S HA 0.346 4.741 4.470 -0.125 0.000 0.265 43 S C -2.368 172.486 174.600 0.423 0.000 1.342 43 S CA -0.362 58.129 58.200 0.485 0.000 1.005 43 S CB 0.267 63.706 63.200 0.399 0.000 0.909 43 S HN 0.844 nan 8.310 nan 0.000 0.555 44 P HA 0.032 nan 4.420 nan 0.000 0.258 44 P C -1.884 175.591 177.300 0.291 0.000 1.172 44 P CA -0.636 62.568 63.100 0.174 0.000 0.762 44 P CB 0.107 31.772 31.700 -0.058 0.000 0.764 45 P HA -0.042 nan 4.420 nan 0.000 0.251 45 P C -0.196 177.222 177.300 0.196 0.000 1.223 45 P CA 0.553 63.859 63.100 0.344 0.000 0.796 45 P CB 0.270 31.931 31.700 -0.066 0.000 1.068 46 N N 0.680 119.474 118.700 0.157 0.000 2.515 46 N HA 0.046 4.711 4.740 -0.125 0.000 0.279 46 N C -0.212 175.307 175.510 0.015 0.000 1.164 46 N CA -0.413 52.661 53.050 0.040 0.000 0.982 46 N CB 1.340 39.770 38.487 -0.095 0.000 1.170 46 N HN -0.049 nan 8.380 nan 0.000 0.474 47 E N 0.349 120.537 120.200 -0.020 0.000 2.502 47 E HA -0.092 4.184 4.350 -0.125 0.000 0.261 47 E C -0.362 176.223 176.600 -0.025 0.000 0.974 47 E CA 0.064 56.455 56.400 -0.015 0.000 0.936 47 E CB 0.305 29.991 29.700 -0.024 0.000 0.926 47 E HN 0.731 nan 8.360 nan 0.000 0.459 48 N N 4.068 122.767 118.700 -0.001 0.000 2.469 48 N HA 0.285 4.950 4.740 -0.125 0.000 0.286 48 N C -0.115 175.409 175.510 0.022 0.000 1.275 48 N CA -0.816 52.242 53.050 0.012 0.000 0.790 48 N CB 0.858 39.356 38.487 0.019 0.000 1.446 48 N HN 0.479 nan 8.380 nan 0.000 0.501 49 I N -1.252 119.343 120.570 0.041 0.000 2.575 49 I HA 0.297 4.393 4.170 -0.125 0.000 0.285 49 I C -0.350 175.771 176.117 0.007 0.000 1.085 49 I CA -0.769 60.550 61.300 0.033 0.000 1.403 49 I CB 0.862 38.896 38.000 0.057 0.000 1.409 49 I HN 0.111 nan 8.210 nan 0.000 0.557 50 V N 6.837 126.744 119.914 -0.013 0.000 2.461 50 V HA 0.223 4.269 4.120 -0.125 0.000 0.275 50 V C 0.318 176.384 176.094 -0.047 0.000 1.047 50 V CA -0.455 61.824 62.300 -0.036 0.000 0.955 50 V CB 1.154 32.956 31.823 -0.035 0.000 0.988 50 V HN 0.584 nan 8.190 nan 0.000 0.471 51 V N 4.972 124.834 119.914 -0.086 0.000 2.370 51 V HA 0.309 4.355 4.120 -0.125 0.000 0.283 51 V C 1.041 177.051 176.094 -0.141 0.000 1.023 51 V CA 0.173 62.404 62.300 -0.115 0.000 0.857 51 V CB 1.527 33.226 31.823 -0.207 0.000 0.985 51 V HN 1.052 nan 8.190 nan 0.000 0.443 52 T N 0.201 114.689 114.554 -0.110 0.000 3.022 52 T HA 0.150 4.425 4.350 -0.125 0.000 0.250 52 T C 0.558 175.174 174.700 -0.140 0.000 1.060 52 T CA 0.066 62.101 62.100 -0.108 0.000 1.013 52 T CB -0.074 68.751 68.868 -0.071 0.000 0.982 52 T HN 0.471 nan 8.240 nan 0.000 0.508 53 N N 2.906 121.513 118.700 -0.155 0.000 2.576 53 N HA 0.419 5.085 4.740 -0.125 0.000 0.269 53 N C -2.782 172.593 175.510 -0.224 0.000 1.058 53 N CA -1.597 51.338 53.050 -0.193 0.000 0.860 53 N CB 1.685 40.097 38.487 -0.124 0.000 1.249 53 N HN 0.090 nan 8.380 nan 0.000 0.525 54 P HA 0.130 nan 4.420 nan 0.000 0.277 54 P C -0.431 176.599 177.300 -0.450 0.000 1.276 54 P CA -0.462 62.208 63.100 -0.716 0.000 0.788 54 P CB 0.632 31.307 31.700 -1.708 0.000 1.114 55 S N 1.299 116.823 115.700 -0.293 0.000 2.423 55 S HA 0.088 4.483 4.470 -0.125 0.000 0.302 55 S C 0.133 174.737 174.600 0.006 0.000 1.143 55 S CA -0.419 57.739 58.200 -0.071 0.000 1.080 55 S CB -1.118 62.101 63.200 0.032 0.000 1.081 55 S HN 0.379 nan 8.310 nan 0.000 0.522 56 R N 1.628 122.063 120.500 -0.109 0.000 3.146 56 R HA -0.099 4.166 4.340 -0.125 0.000 0.250 56 R C -2.656 173.559 176.300 -0.142 0.000 0.912 56 R CA 0.263 56.287 56.100 -0.126 0.000 0.633 56 R CB -2.876 27.379 30.300 -0.075 0.000 1.180 56 R HN 0.526 nan 8.270 nan 0.000 0.464 57 P HA -0.026 nan 4.420 nan 0.000 0.272 57 P C 1.530 178.583 177.300 -0.412 0.000 1.230 57 P CA -0.449 62.351 63.100 -0.499 0.000 0.788 57 P CB 0.213 30.991 31.700 -1.537 0.000 0.949 58 W N 2.611 123.860 121.300 -0.085 0.000 2.374 58 W HA -0.108 4.477 4.660 -0.125 0.000 0.288 58 W C 1.641 178.337 176.519 0.294 0.000 1.218 58 W CA 0.770 58.194 57.345 0.132 0.000 1.245 58 W CB -1.779 27.913 29.460 0.388 0.000 1.126 58 W HN 0.467 nan 8.180 nan 0.000 0.545 59 W N 3.418 124.339 121.300 -0.631 0.000 2.961 59 W HA 0.031 4.615 4.660 -0.126 0.000 0.240 59 W C 1.586 178.090 176.519 -0.024 0.000 1.305 59 W CA 0.861 57.925 57.345 -0.470 0.000 1.465 59 W CB -1.350 27.483 29.460 -1.046 0.000 1.135 59 W HN 0.216 nan 8.180 nan 0.000 0.688 60 E N 1.876 122.079 120.200 0.004 0.000 2.268 60 E HA -0.165 4.111 4.350 -0.125 0.000 0.195 60 E C 1.822 178.503 176.600 0.135 0.000 0.995 60 E CA 0.763 57.211 56.400 0.079 0.000 0.836 60 E CB -0.506 29.126 29.700 -0.113 0.000 0.763 60 E HN 0.240 nan 8.360 nan 0.000 0.491 61 R N -0.508 120.077 120.500 0.141 0.000 2.316 61 R HA -0.020 4.245 4.340 -0.125 0.000 0.202 61 R C 0.362 176.566 176.300 -0.159 0.000 1.029 61 R CA 0.639 56.741 56.100 0.004 0.000 1.018 61 R CB -0.009 30.282 30.300 -0.016 0.000 0.888 61 R HN 0.324 nan 8.270 nan 0.000 0.471 62 Y N 0.168 120.638 120.300 0.283 0.000 2.625 62 Y HA 0.199 4.674 4.550 -0.126 0.000 0.285 62 Y C 0.140 176.233 175.900 0.321 0.000 1.168 62 Y CA -0.039 58.253 58.100 0.320 0.000 1.250 62 Y CB 0.610 39.296 38.460 0.377 0.000 1.130 62 Y HN -0.110 nan 8.280 nan 0.000 0.526 63 Q N 1.141 121.095 119.800 0.257 0.000 2.907 63 Q HA 0.269 4.535 4.340 -0.125 0.000 0.262 63 Q C -2.740 173.325 176.000 0.109 0.000 0.997 63 Q CA -2.049 53.882 55.803 0.213 0.000 0.797 63 Q CB 1.294 30.145 28.738 0.188 0.000 1.228 63 Q HN 0.087 nan 8.270 nan 0.000 0.466 64 P HA -0.087 nan 4.420 nan 0.000 0.267 64 P C 0.508 177.756 177.300 -0.085 0.000 1.200 64 P CA 0.160 63.227 63.100 -0.055 0.000 0.772 64 P CB 0.906 32.531 31.700 -0.126 0.000 0.855 65 V N -0.606 119.267 119.914 -0.068 0.000 3.548 65 V HA 0.352 4.397 4.120 -0.125 0.000 0.279 65 V C 0.266 176.354 176.094 -0.010 0.000 1.446 65 V CA 0.800 63.150 62.300 0.082 0.000 1.023 65 V CB -0.108 31.808 31.823 0.154 0.000 0.820 65 V HN 0.680 nan 8.190 nan 0.000 0.438 66 S N -1.371 114.182 115.700 -0.245 0.000 2.655 66 S HA 0.574 4.969 4.470 -0.125 0.000 0.266 66 S C -0.841 173.395 174.600 -0.607 0.000 1.149 66 S CA -0.269 57.691 58.200 -0.399 0.000 0.818 66 S CB 0.792 63.899 63.200 -0.155 0.000 1.130 66 S HN 0.077 nan 8.310 nan 0.000 0.476 67 Y N 0.987 121.131 120.300 -0.261 0.000 2.571 67 Y HA 0.453 4.922 4.550 -0.134 0.000 0.275 67 Y C 0.769 176.537 175.900 -0.221 0.000 1.179 67 Y CA -0.756 57.071 58.100 -0.456 0.000 1.242 67 Y CB -0.203 37.908 38.460 -0.581 0.000 1.126 67 Y HN 0.403 nan 8.280 nan 0.000 0.524 68 K N 1.091 121.470 120.400 -0.036 0.000 2.382 68 K HA 0.143 4.388 4.320 -0.125 0.000 0.275 68 K C -0.362 176.260 176.600 0.037 0.000 1.009 68 K CA -0.265 56.035 56.287 0.022 0.000 0.970 68 K CB 0.668 33.178 32.500 0.018 0.000 0.934 68 K HN -0.024 nan 8.250 nan 0.000 0.479 69 L N 3.723 124.982 121.223 0.059 0.000 2.399 69 L HA 0.139 4.405 4.340 -0.125 0.000 0.257 69 L C -0.188 176.764 176.870 0.137 0.000 1.236 69 L CA -0.036 54.837 54.840 0.057 0.000 1.144 69 L CB -0.660 41.373 42.059 -0.044 0.000 1.379 69 L HN 0.636 nan 8.230 nan 0.000 0.414 70 c N 2.597 121.274 118.600 0.127 0.000 2.679 70 c HA 0.701 5.196 4.570 -0.125 0.000 0.354 70 c C 0.395 174.538 174.090 0.088 0.000 1.067 70 c CA -0.002 56.401 56.329 0.123 0.000 1.317 70 c CB 0.613 43.173 42.510 0.083 0.000 1.843 70 c HN 0.901 nan 8.230 nan 0.000 0.459 71 T N 2.158 116.761 114.554 0.082 0.000 2.696 71 T HA 0.508 4.784 4.350 -0.125 0.000 0.291 71 T C 0.843 175.497 174.700 -0.077 0.000 1.095 71 T CA -0.741 61.364 62.100 0.008 0.000 1.026 71 T CB 1.056 69.939 68.868 0.025 0.000 1.390 71 T HN 0.547 nan 8.240 nan 0.000 0.513 72 R N 0.173 120.609 120.500 -0.107 0.000 2.293 72 R HA 0.081 4.346 4.340 -0.125 0.000 0.219 72 R C 2.082 178.227 176.300 -0.259 0.000 1.091 72 R CA 0.933 56.950 56.100 -0.139 0.000 1.004 72 R CB -0.335 29.895 30.300 -0.117 0.000 0.865 72 R HN 0.515 nan 8.270 nan 0.000 0.469 73 S N -0.509 114.915 115.700 -0.460 0.000 2.496 73 S HA 0.180 4.575 4.470 -0.125 0.000 0.224 73 S C 0.689 174.688 174.600 -1.002 0.000 0.996 73 S CA 0.635 58.274 58.200 -0.935 0.000 0.927 73 S CB 0.729 62.759 63.200 -1.950 0.000 0.774 73 S HN 0.641 nan 8.310 nan 0.000 0.524 74 G N 0.558 109.060 108.800 -0.497 0.000 2.369 74 G HA2 0.045 3.931 3.960 -0.125 0.000 0.307 74 G HA3 0.045 3.931 3.960 -0.125 0.000 0.307 74 G C -1.322 173.716 174.900 0.230 0.000 1.327 74 G CA -1.011 44.031 45.100 -0.097 0.000 0.963 74 G HN 0.255 nan 8.290 nan 0.000 0.590 75 N N -0.952 117.926 118.700 0.297 0.000 2.566 75 N HA 0.353 5.018 4.740 -0.125 0.000 0.299 75 N C 1.248 176.967 175.510 0.347 0.000 1.277 75 N CA -0.108 53.107 53.050 0.274 0.000 0.965 75 N CB 1.565 40.153 38.487 0.167 0.000 1.142 75 N HN 0.738 nan 8.380 nan 0.000 0.596 76 E N 0.508 120.851 120.200 0.238 0.000 2.077 76 E HA -0.251 4.024 4.350 -0.125 0.000 0.193 76 E C 1.154 177.894 176.600 0.234 0.000 0.989 76 E CA 1.835 58.370 56.400 0.225 0.000 0.800 76 E CB -0.005 29.785 29.700 0.150 0.000 0.746 76 E HN 0.532 nan 8.360 nan 0.000 0.452 77 N N 1.081 119.893 118.700 0.188 0.000 2.036 77 N HA -0.249 4.416 4.740 -0.125 0.000 0.195 77 N C 1.482 177.094 175.510 0.170 0.000 1.037 77 N CA 2.101 55.243 53.050 0.154 0.000 0.855 77 N CB -0.603 37.960 38.487 0.128 0.000 1.033 77 N HN 0.359 nan 8.380 nan 0.000 0.423 78 E N -0.800 119.540 120.200 0.234 0.000 2.107 78 E HA -0.095 4.180 4.350 -0.125 0.000 0.191 78 E C 1.542 178.277 176.600 0.226 0.000 0.982 78 E CA 0.611 57.169 56.400 0.263 0.000 0.809 78 E CB -0.290 29.624 29.700 0.357 0.000 0.756 78 E HN 0.375 nan 8.360 nan 0.000 0.459 79 F N 2.008 121.994 119.950 0.060 0.000 2.146 79 F HA -0.107 4.347 4.527 -0.122 0.000 0.298 79 F C 2.203 177.873 175.800 -0.217 0.000 1.096 79 F CA 1.377 59.147 58.000 -0.383 0.000 1.275 79 F CB 0.117 38.857 39.000 -0.433 0.000 1.008 79 F HN -0.222 nan 8.300 nan 0.000 0.480 80 R N -0.006 120.524 120.500 0.051 0.000 2.081 80 R HA -0.199 4.066 4.340 -0.125 0.000 0.235 80 R C 1.935 178.180 176.300 -0.093 0.000 1.131 80 R CA 1.796 57.890 56.100 -0.009 0.000 0.960 80 R CB -0.787 29.577 30.300 0.108 0.000 0.856 80 R HN 0.352 nan 8.270 nan 0.000 0.436 81 D N 0.503 120.879 120.400 -0.040 0.000 2.117 81 D HA -0.196 4.369 4.640 -0.125 0.000 0.197 81 D C 1.954 178.191 176.300 -0.105 0.000 0.987 81 D CA 1.200 55.183 54.000 -0.027 0.000 0.829 81 D CB 0.057 40.873 40.800 0.028 0.000 0.961 81 D HN 0.094 nan 8.370 nan 0.000 0.460 82 M N -0.298 119.189 119.600 -0.188 0.000 2.086 82 M HA -0.169 4.236 4.480 -0.125 0.000 0.261 82 M C 1.833 177.913 176.300 -0.366 0.000 1.067 82 M CA 1.373 56.523 55.300 -0.251 0.000 1.116 82 M CB -0.086 32.321 32.600 -0.323 0.000 1.348 82 M HN 0.004 nan 8.290 nan 0.000 0.407 83 V N 0.607 120.196 119.914 -0.542 0.000 2.287 83 V HA -0.282 3.763 4.120 -0.125 0.000 0.248 83 V C 2.344 178.152 176.094 -0.477 0.000 1.053 83 V CA 2.438 64.409 62.300 -0.549 0.000 1.027 83 V CB -1.371 30.107 31.823 -0.575 0.000 0.646 83 V HN 0.596 nan 8.190 nan 0.000 0.447 84 T N -0.344 114.043 114.554 -0.278 0.000 2.708 84 T HA -0.215 4.060 4.350 -0.125 0.000 0.266 84 T C 2.083 176.717 174.700 -0.110 0.000 1.037 84 T CA 1.722 63.758 62.100 -0.107 0.000 1.146 84 T CB -0.263 68.676 68.868 0.119 0.000 0.865 84 T HN 0.405 nan 8.240 nan 0.000 0.435 85 R N -0.041 120.400 120.500 -0.098 0.000 2.096 85 R HA -0.022 4.243 4.340 -0.125 0.000 0.235 85 R C 2.792 179.023 176.300 -0.116 0.000 1.127 85 R CA 1.268 57.329 56.100 -0.066 0.000 0.968 85 R CB -0.683 29.593 30.300 -0.040 0.000 0.861 85 R HN 0.376 nan 8.270 nan 0.000 0.440 86 c N 0.539 119.022 118.600 -0.195 0.000 2.453 86 c HA -0.009 4.486 4.570 -0.125 0.000 0.277 86 c C 2.311 176.230 174.090 -0.284 0.000 1.262 86 c CA 0.427 56.632 56.329 -0.206 0.000 1.718 86 c CB -0.921 41.449 42.510 -0.234 0.000 2.031 86 c HN 0.516 nan 8.230 nan 0.000 0.480 87 N N 1.621 120.020 118.700 -0.502 0.000 2.149 87 N HA -0.103 4.562 4.740 -0.125 0.000 0.188 87 N C 1.272 176.537 175.510 -0.408 0.000 1.019 87 N CA 1.120 53.725 53.050 -0.742 0.000 0.857 87 N CB -0.626 36.761 38.487 -1.832 0.000 0.997 87 N HN 0.523 nan 8.380 nan 0.000 0.426 88 N N 0.369 118.970 118.700 -0.166 0.000 2.453 88 N HA -0.075 4.590 4.740 -0.125 0.000 0.183 88 N C 1.269 176.784 175.510 0.008 0.000 1.041 88 N CA 0.492 53.576 53.050 0.055 0.000 0.900 88 N CB 0.133 38.691 38.487 0.117 0.000 0.961 88 N HN 0.253 nan 8.380 nan 0.000 0.443 89 V N -4.296 115.592 119.914 -0.044 0.000 3.271 89 V HA 0.553 4.598 4.120 -0.125 0.000 0.327 89 V C 1.079 177.152 176.094 -0.036 0.000 1.389 89 V CA 0.055 62.342 62.300 -0.020 0.000 1.156 89 V CB -0.071 31.749 31.823 -0.006 0.000 1.103 89 V HN 0.149 nan 8.190 nan 0.000 0.453 90 G N 0.257 109.009 108.800 -0.080 0.000 2.147 90 G HA2 -0.191 3.694 3.960 -0.125 0.000 0.244 90 G HA3 -0.191 3.694 3.960 -0.125 0.000 0.244 90 G C -0.052 174.800 174.900 -0.080 0.000 1.005 90 G CA 0.167 45.214 45.100 -0.087 0.000 0.713 90 G HN 0.938 nan 8.290 nan 0.000 0.515 91 V N 2.195 122.045 119.914 -0.105 0.000 2.384 91 V HA 0.535 4.580 4.120 -0.125 0.000 0.287 91 V C 0.787 176.794 176.094 -0.146 0.000 1.020 91 V CA -1.223 61.041 62.300 -0.060 0.000 0.850 91 V CB 1.403 33.207 31.823 -0.031 0.000 0.987 91 V HN 0.374 nan 8.190 nan 0.000 0.436 92 R N 4.246 124.685 120.500 -0.101 0.000 2.577 92 R HA 0.543 4.808 4.340 -0.125 0.000 0.269 92 R C -0.793 175.318 176.300 -0.315 0.000 1.084 92 R CA -0.572 55.383 56.100 -0.243 0.000 1.163 92 R CB 1.078 31.235 30.300 -0.239 0.000 1.100 92 R HN 0.409 nan 8.270 nan 0.000 0.547 93 I N 2.015 122.281 120.570 -0.506 0.000 2.465 93 I HA 0.303 4.399 4.170 -0.125 0.000 0.291 93 I C -0.748 174.999 176.117 -0.616 0.000 1.014 93 I CA -0.891 60.164 61.300 -0.408 0.000 1.093 93 I CB 1.287 39.055 38.000 -0.387 0.000 1.267 93 I HN 0.454 nan 8.210 nan 0.000 0.431 94 Y N 4.485 124.773 120.300 -0.020 0.000 2.350 94 Y HA 0.480 4.955 4.550 -0.126 0.000 0.338 94 Y C 0.165 176.065 175.900 0.001 0.000 0.961 94 Y CA -0.892 57.197 58.100 -0.020 0.000 1.100 94 Y CB 2.107 40.693 38.460 0.209 0.000 1.179 94 Y HN 0.175 nan 8.280 nan 0.000 0.454 95 V N 3.061 122.993 119.914 0.030 0.000 2.439 95 V HA 0.109 4.154 4.120 -0.125 0.000 0.282 95 V C -0.245 175.966 176.094 0.195 0.000 1.039 95 V CA -0.741 61.652 62.300 0.155 0.000 0.913 95 V CB 1.450 33.390 31.823 0.195 0.000 0.983 95 V HN 0.666 nan 8.190 nan 0.000 0.460 96 D N 4.394 124.909 120.400 0.193 0.000 2.359 96 D HA 0.294 4.859 4.640 -0.125 0.000 0.250 96 D C 0.160 176.569 176.300 0.182 0.000 1.264 96 D CA -0.014 54.083 54.000 0.161 0.000 0.911 96 D CB 1.089 42.021 40.800 0.220 0.000 1.056 96 D HN 0.677 nan 8.370 nan 0.000 0.499 97 A N 4.122 127.025 122.820 0.138 0.000 2.310 97 A HA 0.377 4.622 4.320 -0.125 0.000 0.300 97 A C -0.093 177.547 177.584 0.095 0.000 1.269 97 A CA -0.629 51.473 52.037 0.109 0.000 0.909 97 A CB 0.566 19.519 19.000 -0.078 0.000 1.144 97 A HN 0.376 nan 8.150 nan 0.000 0.540 98 V N 5.611 125.600 119.914 0.124 0.000 2.270 98 V HA 0.179 4.224 4.120 -0.125 0.000 0.263 98 V C 0.877 176.955 176.094 -0.026 0.000 1.066 98 V CA 0.260 62.582 62.300 0.035 0.000 0.857 98 V CB -0.163 31.681 31.823 0.036 0.000 1.099 98 V HN 0.884 nan 8.190 nan 0.000 0.476 99 I N 0.818 121.349 120.570 -0.065 0.000 4.154 99 I HA 0.333 4.428 4.170 -0.125 0.000 0.334 99 I C 1.504 177.574 176.117 -0.077 0.000 1.371 99 I CA 0.294 61.570 61.300 -0.041 0.000 1.110 99 I CB 0.206 38.179 38.000 -0.045 0.000 1.085 99 I HN 0.476 nan 8.210 nan 0.000 0.398 100 N N 1.481 120.096 118.700 -0.142 0.000 2.354 100 N HA -0.064 4.601 4.740 -0.125 0.000 0.179 100 N C 0.303 175.836 175.510 0.037 0.000 1.021 100 N CA 1.232 54.272 53.050 -0.016 0.000 0.887 100 N CB 0.035 38.611 38.487 0.148 0.000 0.974 100 N HN 0.788 nan 8.380 nan 0.000 0.437 101 H N -4.316 114.781 119.070 0.045 0.000 2.948 101 H HA 0.468 4.948 4.556 -0.126 0.000 0.315 101 H C -0.553 174.780 175.328 0.009 0.000 1.360 101 H CA -1.067 55.003 56.048 0.037 0.000 1.125 101 H CB 0.539 30.317 29.762 0.028 0.000 1.844 101 H HN -0.266 nan 8.280 nan 0.000 0.529 102 M N 0.301 119.992 119.600 0.152 0.000 2.348 102 M HA 0.408 4.813 4.480 -0.125 0.000 0.226 102 M C 0.809 177.150 176.300 0.069 0.000 0.780 102 M CA -0.709 54.542 55.300 -0.081 0.000 1.699 102 M CB 0.358 32.614 32.600 -0.572 0.000 1.192 102 M HN 0.929 nan 8.290 nan 0.000 0.859 103 C N -0.130 119.184 119.300 0.023 0.000 2.644 103 C HA 0.779 5.164 4.460 -0.125 0.000 0.330 103 C C 1.027 176.061 174.990 0.073 0.000 1.606 103 C CA -0.859 58.227 59.018 0.112 0.000 2.115 103 C CB -0.685 27.148 27.740 0.154 0.000 1.990 103 C HN 0.841 nan 8.230 nan 0.000 0.581 104 G N 0.850 109.681 108.800 0.051 0.000 2.380 104 G HA2 0.356 4.241 3.960 -0.125 0.000 0.242 104 G HA3 0.356 4.241 3.960 -0.125 0.000 0.242 104 G C 0.944 175.838 174.900 -0.009 0.000 1.298 104 G CA 0.433 45.532 45.100 -0.002 0.000 0.878 104 G HN 1.482 nan 8.290 nan 0.000 0.542 105 S N 1.374 117.045 115.700 -0.047 0.000 2.469 105 S HA -0.039 4.357 4.470 -0.125 0.000 0.238 105 S C 1.988 176.551 174.600 -0.062 0.000 0.998 105 S CA 0.944 59.103 58.200 -0.068 0.000 0.957 105 S CB 0.161 63.308 63.200 -0.089 0.000 0.764 105 S HN 0.847 nan 8.310 nan 0.000 0.514 106 G N 0.508 109.278 108.800 -0.050 0.000 3.189 106 G HA2 0.565 4.450 3.960 -0.125 0.000 0.225 106 G HA3 0.565 4.450 3.960 -0.125 0.000 0.225 106 G C 0.350 175.226 174.900 -0.040 0.000 1.159 106 G CA 0.061 45.133 45.100 -0.048 0.000 0.763 106 G HN 0.751 nan 8.290 nan 0.000 0.549 107 A N 0.311 123.111 122.820 -0.033 0.000 2.386 107 A HA 0.703 4.948 4.320 -0.125 0.000 0.248 107 A C 0.829 178.377 177.584 -0.060 0.000 1.082 107 A CA 0.293 52.311 52.037 -0.031 0.000 0.789 107 A CB 0.380 19.376 19.000 -0.007 0.000 1.025 107 A HN 0.889 nan 8.150 nan 0.000 0.490 108 A N 0.851 123.634 122.820 -0.060 0.000 2.388 108 A HA 0.575 4.820 4.320 -0.125 0.000 0.257 108 A C 0.787 178.299 177.584 -0.119 0.000 1.095 108 A CA 0.196 52.189 52.037 -0.074 0.000 0.791 108 A CB -0.196 18.773 19.000 -0.053 0.000 1.029 108 A HN 2.101 nan 8.150 nan 0.000 0.489 109 A N 1.334 124.076 122.820 -0.131 0.000 2.407 109 A HA 0.695 4.940 4.320 -0.125 0.000 0.248 109 A C 0.961 178.447 177.584 -0.163 0.000 1.082 109 A CA 0.704 52.608 52.037 -0.222 0.000 0.785 109 A CB -0.050 18.868 19.000 -0.136 0.000 1.020 109 A HN 2.730 nan 8.150 nan 0.000 0.489 110 G N -0.431 108.181 108.800 -0.313 0.000 2.302 110 G HA2 0.342 4.227 3.960 -0.125 0.000 0.264 110 G HA3 0.342 4.227 3.960 -0.125 0.000 0.264 110 G C 0.090 174.940 174.900 -0.083 0.000 1.335 110 G CA 0.448 45.519 45.100 -0.048 0.000 0.982 110 G HN 1.665 nan 8.290 nan 0.000 0.473 111 T N -1.685 112.888 114.554 0.033 0.000 3.248 111 T HA 0.507 4.782 4.350 -0.125 0.000 0.271 111 T C 1.158 175.858 174.700 -0.000 0.000 1.005 111 T CA 1.045 63.164 62.100 0.032 0.000 0.902 111 T CB 0.637 69.551 68.868 0.076 0.000 1.102 111 T HN 1.681 nan 8.240 nan 0.000 0.548 112 G N 2.540 111.325 108.800 -0.025 0.000 3.008 112 G HA2 0.445 4.331 3.960 -0.125 0.000 0.272 112 G HA3 0.445 4.331 3.960 -0.125 0.000 0.272 112 G C 0.143 175.030 174.900 -0.022 0.000 0.764 112 G CA -0.263 44.823 45.100 -0.023 0.000 2.029 112 G HN 0.661 nan 8.290 nan 0.000 0.587 113 T N -3.031 111.516 114.554 -0.011 0.000 2.883 113 T HA 0.471 4.747 4.350 -0.125 0.000 0.296 113 T C 1.317 176.017 174.700 0.000 0.000 1.117 113 T CA 0.094 62.192 62.100 -0.003 0.000 1.006 113 T CB 1.547 70.416 68.868 0.002 0.000 1.191 113 T HN 0.172 nan 8.240 nan 0.000 0.508 114 T N -2.587 111.968 114.554 0.002 0.000 3.072 114 T HA -0.026 4.249 4.350 -0.125 0.000 0.266 114 T C 1.419 176.125 174.700 0.012 0.000 1.127 114 T CA 0.723 62.824 62.100 0.001 0.000 1.107 114 T CB -0.591 68.276 68.868 -0.002 0.000 0.910 114 T HN 0.667 nan 8.240 nan 0.000 0.513 115 c N 0.821 119.432 118.600 0.018 0.000 3.385 115 c HA 0.669 5.164 4.570 -0.125 0.000 0.288 115 c C 1.958 176.065 174.090 0.028 0.000 1.429 115 c CA -0.127 56.217 56.329 0.026 0.000 1.778 115 c CB -1.055 41.474 42.510 0.032 0.000 2.503 115 c HN 0.887 nan 8.230 nan 0.000 0.646 116 G N 2.038 110.852 108.800 0.024 0.000 2.160 116 G HA2 -0.213 3.672 3.960 -0.125 0.000 0.251 116 G HA3 -0.213 3.672 3.960 -0.125 0.000 0.251 116 G C 0.146 175.075 174.900 0.048 0.000 1.008 116 G CA 0.636 45.755 45.100 0.032 0.000 0.724 116 G HN 0.583 nan 8.290 nan 0.000 0.514 117 S N -0.861 114.866 115.700 0.045 0.000 2.593 117 S HA 0.510 4.905 4.470 -0.125 0.000 0.269 117 S C 0.005 174.656 174.600 0.085 0.000 1.334 117 S CA -0.381 57.859 58.200 0.067 0.000 1.015 117 S CB 1.079 64.310 63.200 0.052 0.000 0.912 117 S HN 0.574 nan 8.310 nan 0.000 0.541 118 Y N 1.510 121.803 120.300 -0.010 0.000 2.335 118 Y HA 0.512 4.985 4.550 -0.129 0.000 0.323 118 Y C 0.092 175.954 175.900 -0.064 0.000 1.224 118 Y CA -0.874 57.206 58.100 -0.034 0.000 1.241 118 Y CB 0.525 38.963 38.460 -0.037 0.000 1.235 118 Y HN 0.897 nan 8.280 nan 0.000 0.492 119 C N 4.169 122.859 119.300 -1.016 0.000 3.239 119 C HA 0.580 4.965 4.460 -0.125 0.000 0.317 119 C C -1.475 172.812 174.990 -1.171 0.000 1.310 119 C CA -1.060 57.406 59.018 -0.919 0.000 1.371 119 C CB 1.597 28.982 27.740 -0.592 0.000 1.714 119 C HN 0.909 nan 8.230 nan 0.000 0.473 120 N N 1.455 119.646 118.700 -0.848 0.000 2.690 120 N HA 0.422 5.087 4.740 -0.125 0.000 0.255 120 N C -2.162 173.058 175.510 -0.485 0.000 1.195 120 N CA -1.668 51.066 53.050 -0.526 0.000 0.790 120 N CB 1.620 39.974 38.487 -0.222 0.000 1.216 120 N HN 0.457 nan 8.380 nan 0.000 0.528 121 P HA -0.054 nan 4.420 nan 0.000 0.216 121 P C 1.316 178.503 177.300 -0.188 0.000 1.153 121 P CA 1.311 64.256 63.100 -0.259 0.000 0.858 121 P CB 0.183 31.824 31.700 -0.098 0.000 0.789 122 G N -0.996 107.710 108.800 -0.156 0.000 2.442 122 G HA2 -0.215 3.670 3.960 -0.125 0.000 0.219 122 G HA3 -0.215 3.670 3.960 -0.125 0.000 0.219 122 G C 1.469 176.301 174.900 -0.113 0.000 1.141 122 G CA 0.807 45.837 45.100 -0.116 0.000 0.763 122 G HN 0.242 nan 8.290 nan 0.000 0.554 123 S N -0.335 115.293 115.700 -0.120 0.000 2.605 123 S HA 0.227 4.622 4.470 -0.125 0.000 0.217 123 S C 0.953 175.510 174.600 -0.073 0.000 0.958 123 S CA -0.297 57.857 58.200 -0.077 0.000 0.919 123 S CB 0.160 63.335 63.200 -0.041 0.000 0.780 123 S HN 0.341 nan 8.310 nan 0.000 0.507 124 R N 1.608 122.023 120.500 -0.142 0.000 3.525 124 R HA -0.147 4.118 4.340 -0.125 0.000 0.276 124 R C -1.039 175.330 176.300 0.115 0.000 1.116 124 R CA 0.593 56.631 56.100 -0.103 0.000 0.745 124 R CB -2.319 27.937 30.300 -0.074 0.000 1.185 124 R HN 0.514 nan 8.270 nan 0.000 0.454 125 E N -0.028 120.075 120.200 -0.162 0.000 2.113 125 E HA 0.355 4.630 4.350 -0.125 0.000 0.273 125 E C -0.655 175.671 176.600 -0.456 0.000 0.924 125 E CA -0.427 55.922 56.400 -0.086 0.000 0.764 125 E CB 0.725 30.404 29.700 -0.035 0.000 1.104 125 E HN 0.058 nan 8.360 nan 0.000 0.406 126 F N 4.043 124.112 119.950 0.199 0.000 2.660 126 F HA 0.234 4.679 4.527 -0.138 0.000 0.352 126 F C -1.577 174.291 175.800 0.115 0.000 1.257 126 F CA -1.888 56.196 58.000 0.140 0.000 1.200 126 F CB 1.395 40.526 39.000 0.217 0.000 1.473 126 F HN 0.376 nan 8.300 nan 0.000 0.561 127 P HA -0.164 nan 4.420 nan 0.000 0.225 127 P C 1.268 178.630 177.300 0.104 0.000 1.148 127 P CA 1.066 64.255 63.100 0.148 0.000 0.779 127 P CB 0.321 32.107 31.700 0.143 0.000 0.780 128 A N -0.525 122.351 122.820 0.094 0.000 2.209 128 A HA 0.057 4.302 4.320 -0.125 0.000 0.212 128 A C 2.156 179.723 177.584 -0.027 0.000 1.158 128 A CA 0.734 52.794 52.037 0.038 0.000 0.742 128 A CB -1.010 18.009 19.000 0.032 0.000 0.790 128 A HN 0.087 nan 8.150 nan 0.000 0.472 129 V N 0.502 120.374 119.914 -0.069 0.000 2.391 129 V HA 0.052 4.097 4.120 -0.125 0.000 0.237 129 V C -1.340 174.681 176.094 -0.122 0.000 1.046 129 V CA 1.095 63.262 62.300 -0.221 0.000 1.053 129 V CB -0.868 30.568 31.823 -0.646 0.000 0.704 129 V HN 0.523 nan 8.190 nan 0.000 0.475 130 P HA 0.424 nan 4.420 nan 0.000 0.296 130 P C -2.018 175.354 177.300 0.121 0.000 1.310 130 P CA -0.258 62.873 63.100 0.052 0.000 0.900 130 P CB 1.659 33.437 31.700 0.131 0.000 1.111 131 Y N -0.430 120.057 120.300 0.312 0.000 2.485 131 Y HA 0.529 4.982 4.550 -0.161 0.000 0.345 131 Y C 0.737 176.873 175.900 0.393 0.000 0.998 131 Y CA -0.447 57.856 58.100 0.339 0.000 1.059 131 Y CB 2.462 41.096 38.460 0.289 0.000 1.234 131 Y HN 0.333 nan 8.280 nan 0.000 0.461 132 S N -0.146 115.878 115.700 0.540 0.000 2.811 132 S HA 0.633 5.028 4.470 -0.125 0.000 0.311 132 S C 0.857 175.755 174.600 0.496 0.000 1.152 132 S CA -0.229 58.233 58.200 0.436 0.000 0.864 132 S CB 1.487 64.863 63.200 0.293 0.000 1.226 132 S HN 0.765 nan 8.310 nan 0.000 0.541 133 A N -0.106 122.929 122.820 0.357 0.000 1.948 133 A HA -0.122 4.123 4.320 -0.125 0.000 0.220 133 A C 1.331 179.032 177.584 0.196 0.000 1.177 133 A CA 1.525 53.724 52.037 0.270 0.000 0.636 133 A CB -0.820 18.213 19.000 0.055 0.000 0.815 133 A HN 0.834 nan 8.150 nan 0.000 0.449 134 W N 0.325 121.724 121.300 0.164 0.000 2.961 134 W HA 0.024 4.585 4.660 -0.165 0.000 0.240 134 W C 0.513 177.060 176.519 0.047 0.000 1.305 134 W CA 0.631 58.031 57.345 0.092 0.000 1.465 134 W CB 0.297 29.782 29.460 0.041 0.000 1.135 134 W HN 0.327 nan 8.180 nan 0.000 0.688 135 D N -1.256 119.240 120.400 0.160 0.000 2.363 135 D HA 0.092 4.658 4.640 -0.125 0.000 0.214 135 D C -0.277 175.670 176.300 -0.589 0.000 1.093 135 D CA 0.429 54.324 54.000 -0.174 0.000 0.837 135 D CB -0.019 40.638 40.800 -0.240 0.000 0.948 135 D HN 0.002 nan 8.370 nan 0.000 0.507 136 F N 0.109 120.060 119.950 0.002 0.000 2.618 136 F HA 0.325 4.790 4.527 -0.104 0.000 0.332 136 F C 1.355 177.140 175.800 -0.024 0.000 1.061 136 F CA -1.064 56.915 58.000 -0.036 0.000 0.974 136 F CB 0.845 39.824 39.000 -0.035 0.000 1.310 136 F HN -0.382 nan 8.300 nan 0.000 0.491 137 N N 0.725 119.537 118.700 0.188 0.000 2.370 137 N HA -0.028 4.638 4.740 -0.125 0.000 0.198 137 N C 0.691 176.242 175.510 0.069 0.000 1.156 137 N CA 0.324 53.442 53.050 0.113 0.000 0.839 137 N CB -0.261 38.302 38.487 0.126 0.000 0.989 137 N HN 0.553 nan 8.380 nan 0.000 0.468 138 D N 0.029 120.457 120.400 0.047 0.000 2.228 138 D HA -0.129 4.436 4.640 -0.125 0.000 0.203 138 D C 1.695 177.975 176.300 -0.033 0.000 0.988 138 D CA 1.013 55.008 54.000 -0.008 0.000 0.864 138 D CB 0.090 40.865 40.800 -0.041 0.000 0.928 138 D HN 0.359 nan 8.370 nan 0.000 0.469 139 G N 0.587 109.353 108.800 -0.056 0.000 2.539 139 G HA2 -0.162 3.723 3.960 -0.125 0.000 0.215 139 G HA3 -0.162 3.723 3.960 -0.125 0.000 0.215 139 G C 1.592 176.490 174.900 -0.002 0.000 1.141 139 G CA 0.043 45.110 45.100 -0.055 0.000 0.806 139 G HN 0.180 nan 8.290 nan 0.000 0.533 140 K N -0.350 120.068 120.400 0.031 0.000 2.116 140 K HA 0.007 4.253 4.320 -0.125 0.000 0.203 140 K C 0.975 177.622 176.600 0.079 0.000 1.052 140 K CA 0.086 56.415 56.287 0.071 0.000 0.952 140 K CB -0.236 32.332 32.500 0.113 0.000 0.729 140 K HN 0.268 nan 8.250 nan 0.000 0.446 141 c N 2.327 120.968 118.600 0.067 0.000 2.653 141 c HA 0.110 4.605 4.570 -0.125 0.000 0.421 141 c C 0.852 174.961 174.090 0.032 0.000 1.334 141 c CA -0.069 56.297 56.329 0.061 0.000 1.885 141 c CB -0.162 42.373 42.510 0.042 0.000 2.645 141 c HN 0.428 nan 8.230 nan 0.000 0.601 142 K N 2.859 123.276 120.400 0.029 0.000 2.358 142 K HA 0.106 4.351 4.320 -0.125 0.000 0.200 142 K C 0.816 177.416 176.600 -0.000 0.000 1.030 142 K CA 0.085 56.375 56.287 0.005 0.000 1.097 142 K CB 0.230 32.725 32.500 -0.009 0.000 0.862 142 K HN 0.886 nan 8.250 nan 0.000 0.534 143 T N -2.502 112.054 114.554 0.002 0.000 2.899 143 T HA 0.401 4.676 4.350 -0.125 0.000 0.284 143 T C 1.412 176.106 174.700 -0.010 0.000 1.004 143 T CA -0.442 61.655 62.100 -0.005 0.000 1.043 143 T CB 1.855 70.719 68.868 -0.007 0.000 1.013 143 T HN 0.019 nan 8.240 nan 0.000 0.518 144 A N 1.611 124.425 122.820 -0.011 0.000 1.902 144 A HA -0.034 4.211 4.320 -0.125 0.000 0.217 144 A C 2.562 180.136 177.584 -0.016 0.000 1.181 144 A CA 1.921 53.950 52.037 -0.013 0.000 0.623 144 A CB -1.319 17.674 19.000 -0.012 0.000 0.818 144 A HN 1.150 nan 8.150 nan 0.000 0.443 145 S N -2.368 113.321 115.700 -0.017 0.000 2.496 145 S HA 0.351 4.746 4.470 -0.125 0.000 0.224 145 S C 1.589 176.173 174.600 -0.026 0.000 0.996 145 S CA 1.200 59.387 58.200 -0.022 0.000 0.927 145 S CB -0.131 63.056 63.200 -0.022 0.000 0.774 145 S HN 1.933 nan 8.310 nan 0.000 0.524 146 G N 0.248 109.035 108.800 -0.022 0.000 2.217 146 G HA2 -0.086 3.799 3.960 -0.125 0.000 0.246 146 G HA3 -0.086 3.799 3.960 -0.125 0.000 0.246 146 G C 0.380 175.264 174.900 -0.027 0.000 0.990 146 G CA -0.030 45.056 45.100 -0.024 0.000 0.627 146 G HN 1.129 nan 8.290 nan 0.000 0.522 147 G N -0.785 107.996 108.800 -0.031 0.000 2.667 147 G HA2 0.664 4.549 3.960 -0.125 0.000 0.310 147 G HA3 0.664 4.549 3.960 -0.125 0.000 0.310 147 G C -0.049 174.828 174.900 -0.039 0.000 1.259 147 G CA -0.985 44.092 45.100 -0.040 0.000 1.019 147 G HN 0.611 nan 8.290 nan 0.000 0.496 148 I N 0.675 121.213 120.570 -0.053 0.000 2.436 148 I HA 0.107 4.203 4.170 -0.125 0.000 0.289 148 I C 0.763 176.855 176.117 -0.040 0.000 1.083 148 I CA 0.267 61.515 61.300 -0.087 0.000 1.372 148 I CB 1.127 39.023 38.000 -0.173 0.000 1.408 148 I HN 0.675 nan 8.210 nan 0.000 0.516 149 E N 3.068 123.247 120.200 -0.034 0.000 2.431 149 E HA 0.082 4.357 4.350 -0.125 0.000 0.200 149 E C 0.242 176.861 176.600 0.032 0.000 0.995 149 E CA 0.090 56.494 56.400 0.006 0.000 0.915 149 E CB 0.763 30.464 29.700 0.001 0.000 0.930 149 E HN 0.519 nan 8.360 nan 0.000 0.496 150 S N -0.641 115.061 115.700 0.004 0.000 2.603 150 S HA 0.228 4.623 4.470 -0.125 0.000 0.274 150 S C -0.810 173.791 174.600 0.001 0.000 1.168 150 S CA -0.625 57.604 58.200 0.049 0.000 0.963 150 S CB 0.444 63.664 63.200 0.033 0.000 1.078 150 S HN 0.159 nan 8.310 nan 0.000 0.477 151 Y N 3.200 123.499 120.300 -0.002 0.000 2.502 151 Y HA 0.239 4.715 4.550 -0.123 0.000 0.295 151 Y C 1.757 177.647 175.900 -0.018 0.000 1.193 151 Y CA 0.064 58.154 58.100 -0.017 0.000 1.295 151 Y CB 0.238 38.683 38.460 -0.025 0.000 1.059 151 Y HN 0.590 nan 8.280 nan 0.000 0.514 152 N N -0.002 118.751 118.700 0.089 0.000 2.270 152 N HA -0.040 4.625 4.740 -0.125 0.000 0.198 152 N C -0.589 174.942 175.510 0.035 0.000 1.117 152 N CA 0.483 53.568 53.050 0.058 0.000 0.845 152 N CB 0.276 38.795 38.487 0.054 0.000 0.980 152 N HN 0.228 nan 8.380 nan 0.000 0.486 153 D N 0.031 120.438 120.400 0.012 0.000 2.446 153 D HA 0.296 4.861 4.640 -0.125 0.000 0.251 153 D C -1.973 174.321 176.300 -0.009 0.000 1.137 153 D CA -2.166 51.854 54.000 0.034 0.000 0.890 153 D CB 1.674 42.503 40.800 0.048 0.000 1.071 153 D HN -0.133 nan 8.370 nan 0.000 0.528 154 P HA -0.150 nan 4.420 nan 0.000 0.218 154 P C 0.793 177.966 177.300 -0.212 0.000 1.146 154 P CA 1.040 64.026 63.100 -0.189 0.000 0.813 154 P CB 0.079 31.650 31.700 -0.215 0.000 0.778 155 Y N 0.436 120.740 120.300 0.008 0.000 2.200 155 Y HA -0.215 4.258 4.550 -0.128 0.000 0.290 155 Y C 2.678 178.596 175.900 0.030 0.000 1.137 155 Y CA 1.453 59.642 58.100 0.148 0.000 1.163 155 Y CB -0.893 37.697 38.460 0.218 0.000 0.988 155 Y HN 0.106 nan 8.280 nan 0.000 0.518 156 Q N -0.024 119.849 119.800 0.122 0.000 2.119 156 Q HA -0.121 4.144 4.340 -0.125 0.000 0.201 156 Q C 2.142 178.091 176.000 -0.086 0.000 0.972 156 Q CA 1.932 57.746 55.803 0.019 0.000 0.847 156 Q CB -1.058 27.668 28.738 -0.020 0.000 0.903 156 Q HN 0.472 nan 8.270 nan 0.000 0.433 157 V N -0.871 118.920 119.914 -0.204 0.000 2.469 157 V HA -0.181 3.864 4.120 -0.125 0.000 0.251 157 V C 1.931 177.934 176.094 -0.152 0.000 1.064 157 V CA 1.798 63.927 62.300 -0.285 0.000 1.066 157 V CB -0.511 31.041 31.823 -0.451 0.000 0.667 157 V HN 0.101 nan 8.190 nan 0.000 0.461 158 R N 0.351 120.693 120.500 -0.262 0.000 2.156 158 R HA 0.150 4.415 4.340 -0.125 0.000 0.207 158 R C 1.671 177.960 176.300 -0.018 0.000 1.040 158 R CA 1.190 57.111 56.100 -0.298 0.000 1.013 158 R CB -0.278 29.415 30.300 -1.012 0.000 0.931 158 R HN 0.575 nan 8.270 nan 0.000 0.465 159 D N -1.410 119.043 120.400 0.088 0.000 2.417 159 D HA 0.120 4.685 4.640 -0.125 0.000 0.207 159 D C 0.088 176.452 176.300 0.106 0.000 1.075 159 D CA 0.214 54.318 54.000 0.173 0.000 0.851 159 D CB 0.320 41.288 40.800 0.279 0.000 0.976 159 D HN 0.068 nan 8.370 nan 0.000 0.505 160 c N 0.687 119.320 118.600 0.056 0.000 2.380 160 c HA 0.405 4.901 4.570 -0.125 0.000 0.393 160 c C 0.549 174.636 174.090 -0.004 0.000 1.284 160 c CA -0.862 55.480 56.329 0.022 0.000 2.033 160 c CB 1.003 43.511 42.510 -0.003 0.000 2.165 160 c HN 0.120 nan 8.230 nan 0.000 0.540 161 Q N 1.020 120.802 119.800 -0.030 0.000 2.296 161 Q HA 0.303 4.568 4.340 -0.125 0.000 0.262 161 Q C -0.606 175.324 176.000 -0.116 0.000 0.981 161 Q CA 0.130 55.893 55.803 -0.067 0.000 0.905 161 Q CB 0.621 29.318 28.738 -0.068 0.000 1.186 161 Q HN 0.526 nan 8.270 nan 0.000 0.399 162 L N 4.859 125.965 121.223 -0.196 0.000 2.315 162 L HA 0.080 4.346 4.340 -0.125 0.000 0.283 162 L C 0.355 177.074 176.870 -0.251 0.000 1.089 162 L CA -0.322 54.347 54.840 -0.285 0.000 0.833 162 L CB 0.547 42.287 42.059 -0.532 0.000 1.170 162 L HN 0.783 nan 8.230 nan 0.000 0.442 163 V N 2.797 122.603 119.914 -0.179 0.000 5.359 163 V HA -0.276 3.770 4.120 -0.125 0.000 0.278 163 V C 0.983 176.969 176.094 -0.181 0.000 0.622 163 V CA 0.972 63.163 62.300 -0.182 0.000 0.649 163 V CB -2.584 29.099 31.823 -0.234 0.000 0.408 163 V HN 1.450 nan 8.190 nan 0.000 0.918 164 G N -0.105 108.609 108.800 -0.143 0.000 2.168 164 G HA2 -0.276 3.609 3.960 -0.125 0.000 0.263 164 G HA3 -0.276 3.609 3.960 -0.125 0.000 0.263 164 G C 0.059 174.887 174.900 -0.120 0.000 0.977 164 G CA 0.410 45.438 45.100 -0.119 0.000 0.659 164 G HN 1.442 nan 8.290 nan 0.000 0.533 165 L N 0.432 121.556 121.223 -0.165 0.000 2.371 165 L HA 0.472 4.737 4.340 -0.125 0.000 0.272 165 L C 1.238 178.063 176.870 -0.075 0.000 1.124 165 L CA -0.917 53.833 54.840 -0.150 0.000 0.816 165 L CB 0.969 42.817 42.059 -0.353 0.000 1.129 165 L HN 0.037 nan 8.230 nan 0.000 0.448 166 L N 2.606 123.809 121.223 -0.033 0.000 2.477 166 L HA 0.028 4.293 4.340 -0.125 0.000 0.272 166 L C 0.015 176.995 176.870 0.184 0.000 1.157 166 L CA 0.157 54.975 54.840 -0.036 0.000 0.889 166 L CB 0.123 42.000 42.059 -0.303 0.000 1.158 166 L HN 0.548 nan 8.230 nan 0.000 0.473 167 D N 3.244 123.769 120.400 0.208 0.000 2.316 167 D HA 0.268 4.833 4.640 -0.125 0.000 0.245 167 D C -0.374 176.080 176.300 0.257 0.000 1.171 167 D CA -0.515 53.616 54.000 0.218 0.000 0.856 167 D CB 0.831 41.708 40.800 0.128 0.000 1.090 167 D HN 0.099 nan 8.370 nan 0.000 0.476 168 L N 2.825 124.105 121.223 0.094 0.000 2.461 168 L HA 0.311 4.576 4.340 -0.125 0.000 0.272 168 L C 0.403 177.216 176.870 -0.095 0.000 1.197 168 L CA -0.293 54.428 54.840 -0.199 0.000 0.836 168 L CB 0.452 42.333 42.059 -0.296 0.000 1.105 168 L HN 0.554 nan 8.230 nan 0.000 0.477 169 A N 4.730 127.453 122.820 -0.161 0.000 2.990 169 A HA 0.232 4.478 4.320 -0.125 0.000 0.282 169 A C 1.038 178.622 177.584 -0.000 0.000 1.688 169 A CA -0.324 51.701 52.037 -0.020 0.000 1.391 169 A CB -0.739 18.267 19.000 0.010 0.000 1.112 169 A HN 0.700 nan 8.150 nan 0.000 0.588 170 L N 1.008 122.254 121.223 0.039 0.000 2.549 170 L HA -0.100 4.166 4.340 -0.125 0.000 0.229 170 L C 2.548 179.456 176.870 0.064 0.000 1.158 170 L CA 1.566 56.436 54.840 0.050 0.000 0.842 170 L CB -0.138 41.973 42.059 0.086 0.000 0.952 170 L HN 0.817 nan 8.230 nan 0.000 0.452 171 E N -0.312 119.929 120.200 0.068 0.000 2.442 171 E HA -0.075 4.200 4.350 -0.125 0.000 0.195 171 E C 0.290 176.915 176.600 0.043 0.000 1.030 171 E CA 0.163 56.589 56.400 0.043 0.000 0.869 171 E CB 0.013 29.724 29.700 0.018 0.000 0.857 171 E HN 0.326 nan 8.360 nan 0.000 0.505 172 K N 1.551 121.987 120.400 0.060 0.000 2.276 172 K HA 0.039 4.284 4.320 -0.125 0.000 0.283 172 K C 0.190 176.838 176.600 0.080 0.000 1.044 172 K CA 0.034 56.370 56.287 0.082 0.000 0.944 172 K CB 1.156 33.731 32.500 0.124 0.000 1.012 172 K HN -0.120 nan 8.250 nan 0.000 0.472 173 D N 1.761 122.208 120.400 0.079 0.000 2.144 173 D HA -0.230 4.336 4.640 -0.125 0.000 0.199 173 D C 1.461 177.816 176.300 0.091 0.000 0.984 173 D CA 1.381 55.420 54.000 0.065 0.000 0.834 173 D CB 0.052 40.886 40.800 0.057 0.000 0.955 173 D HN 0.614 nan 8.370 nan 0.000 0.465 174 Y N 0.262 120.584 120.300 0.036 0.000 2.145 174 Y HA -0.178 4.425 4.550 0.088 0.000 0.286 174 Y C 2.080 178.038 175.900 0.096 0.000 1.145 174 Y CA 1.381 59.516 58.100 0.059 0.000 1.148 174 Y CB -0.456 38.047 38.460 0.072 0.000 0.981 174 Y HN -0.090 nan 8.280 nan 0.000 0.507 175 V N 0.505 120.483 119.914 0.107 0.000 2.307 175 V HA -0.291 3.754 4.120 -0.125 0.000 0.245 175 V C 2.409 178.491 176.094 -0.020 0.000 1.045 175 V CA 2.274 64.605 62.300 0.053 0.000 1.024 175 V CB -0.623 31.208 31.823 0.015 0.000 0.651 175 V HN 0.283 nan 8.190 nan 0.000 0.449 176 R N 0.075 120.563 120.500 -0.020 0.000 2.105 176 R HA -0.141 4.125 4.340 -0.125 0.000 0.239 176 R C 2.541 178.787 176.300 -0.091 0.000 1.135 176 R CA 1.800 57.873 56.100 -0.045 0.000 0.967 176 R CB -0.428 29.860 30.300 -0.021 0.000 0.861 176 R HN 0.472 nan 8.270 nan 0.000 0.442 177 S N -0.075 115.560 115.700 -0.109 0.000 2.387 177 S HA -0.044 4.352 4.470 -0.125 0.000 0.226 177 S C 1.800 176.281 174.600 -0.200 0.000 1.026 177 S CA 0.890 59.005 58.200 -0.142 0.000 0.972 177 S CB 0.019 63.150 63.200 -0.116 0.000 0.814 177 S HN 0.185 nan 8.310 nan 0.000 0.477 178 M N 0.922 120.360 119.600 -0.271 0.000 2.175 178 M HA 0.058 4.463 4.480 -0.125 0.000 0.264 178 M C 2.026 178.183 176.300 -0.240 0.000 1.063 178 M CA 1.239 56.382 55.300 -0.261 0.000 1.119 178 M CB -1.212 31.204 32.600 -0.307 0.000 1.377 178 M HN 0.292 nan 8.290 nan 0.000 0.415 179 I N 0.189 120.638 120.570 -0.202 0.000 2.252 179 I HA -0.219 3.877 4.170 -0.125 0.000 0.245 179 I C 2.566 178.510 176.117 -0.288 0.000 1.102 179 I CA 1.163 62.284 61.300 -0.299 0.000 1.385 179 I CB -0.519 37.379 38.000 -0.171 0.000 1.064 179 I HN 0.197 nan 8.210 nan 0.000 0.414 180 A N 0.164 122.842 122.820 -0.237 0.000 1.969 180 A HA -0.208 4.037 4.320 -0.125 0.000 0.218 180 A C 1.898 179.326 177.584 -0.260 0.000 1.169 180 A CA 1.781 53.663 52.037 -0.258 0.000 0.635 180 A CB -0.486 18.391 19.000 -0.204 0.000 0.810 180 A HN 0.327 nan 8.150 nan 0.000 0.445 181 D N -1.615 118.661 120.400 -0.207 0.000 2.144 181 D HA -0.144 4.421 4.640 -0.125 0.000 0.200 181 D C 1.619 177.843 176.300 -0.127 0.000 0.978 181 D CA 1.446 55.352 54.000 -0.156 0.000 0.833 181 D CB -0.402 40.333 40.800 -0.108 0.000 0.961 181 D HN 0.724 nan 8.370 nan 0.000 0.470 182 Y N 1.265 121.364 120.300 -0.335 0.000 2.133 182 Y HA -0.154 4.321 4.550 -0.125 0.000 0.287 182 Y C 2.171 177.904 175.900 -0.279 0.000 1.134 182 Y CA 1.198 59.092 58.100 -0.343 0.000 1.133 182 Y CB -0.211 37.840 38.460 -0.682 0.000 0.987 182 Y HN -0.128 nan 8.280 nan 0.000 0.502 183 L N 0.617 121.486 121.223 -0.589 0.000 2.083 183 L HA -0.240 4.025 4.340 -0.125 0.000 0.209 183 L C 2.002 178.688 176.870 -0.306 0.000 1.083 183 L CA 1.169 55.585 54.840 -0.705 0.000 0.752 183 L CB -0.676 40.838 42.059 -0.908 0.000 0.899 183 L HN 0.345 nan 8.230 nan 0.000 0.433 184 N N 0.309 118.835 118.700 -0.289 0.000 2.331 184 N HA -0.164 4.501 4.740 -0.125 0.000 0.180 184 N C 1.759 177.221 175.510 -0.080 0.000 1.019 184 N CA 0.922 53.824 53.050 -0.246 0.000 0.881 184 N CB -0.047 38.123 38.487 -0.527 0.000 0.972 184 N HN 0.351 nan 8.380 nan 0.000 0.435 185 K N 0.527 120.883 120.400 -0.074 0.000 2.057 185 K HA -0.077 4.169 4.320 -0.125 0.000 0.207 185 K C 1.619 178.237 176.600 0.031 0.000 1.049 185 K CA 0.759 57.053 56.287 0.010 0.000 0.931 185 K CB 0.014 32.532 32.500 0.030 0.000 0.714 185 K HN -0.083 nan 8.250 nan 0.000 0.440 186 L N 1.599 122.803 121.223 -0.031 0.000 2.046 186 L HA -0.123 4.142 4.340 -0.125 0.000 0.208 186 L C 2.191 179.116 176.870 0.091 0.000 1.077 186 L CA 1.493 56.358 54.840 0.041 0.000 0.747 186 L CB -0.672 41.386 42.059 -0.003 0.000 0.896 186 L HN 0.275 nan 8.230 nan 0.000 0.432 187 I N -0.420 120.211 120.570 0.100 0.000 2.226 187 I HA -0.309 3.787 4.170 -0.125 0.000 0.245 187 I C 1.925 178.114 176.117 0.120 0.000 1.100 187 I CA 1.255 62.603 61.300 0.080 0.000 1.374 187 I CB -0.340 37.718 38.000 0.097 0.000 1.057 187 I HN 0.245 nan 8.210 nan 0.000 0.413 188 D N 0.746 121.230 120.400 0.141 0.000 2.219 188 D HA -0.100 4.465 4.640 -0.125 0.000 0.205 188 D C 2.158 178.565 176.300 0.179 0.000 0.970 188 D CA 1.145 55.242 54.000 0.161 0.000 0.851 188 D CB -0.130 40.763 40.800 0.155 0.000 0.943 188 D HN 0.361 nan 8.370 nan 0.000 0.488 189 I N -0.515 120.157 120.570 0.170 0.000 2.546 189 I HA -0.040 4.055 4.170 -0.125 0.000 0.255 189 I C 1.623 177.870 176.117 0.217 0.000 1.163 189 I CA 1.145 62.559 61.300 0.190 0.000 1.457 189 I CB 0.175 38.297 38.000 0.203 0.000 1.092 189 I HN 0.167 nan 8.210 nan 0.000 0.434 190 G N -0.086 108.822 108.800 0.180 0.000 2.321 190 G HA2 -0.133 3.752 3.960 -0.125 0.000 0.174 190 G HA3 -0.133 3.752 3.960 -0.125 0.000 0.174 190 G C 0.133 175.019 174.900 -0.024 0.000 1.008 190 G CA -0.438 44.761 45.100 0.165 0.000 0.739 190 G HN 0.021 nan 8.290 nan 0.000 0.502 191 V N 1.146 121.004 119.914 -0.094 0.000 2.843 191 V HA 0.455 4.500 4.120 -0.125 0.000 0.305 191 V C 1.674 177.555 176.094 -0.356 0.000 1.065 191 V CA 1.086 63.223 62.300 -0.272 0.000 1.116 191 V CB 1.511 33.165 31.823 -0.282 0.000 0.968 191 V HN 0.786 nan 8.190 nan 0.000 0.487 192 A N 2.734 125.254 122.820 -0.501 0.000 2.220 192 A HA 0.657 4.902 4.320 -0.125 0.000 0.211 192 A C 0.924 178.284 177.584 -0.372 0.000 1.176 192 A CA 0.824 52.563 52.037 -0.497 0.000 0.834 192 A CB 0.006 18.774 19.000 -0.388 0.000 0.868 192 A HN 1.354 nan 8.150 nan 0.000 0.488 193 G N -2.024 106.464 108.800 -0.519 0.000 2.320 193 G HA2 0.473 4.358 3.960 -0.125 0.000 0.296 193 G HA3 0.473 4.358 3.960 -0.125 0.000 0.296 193 G C -1.591 172.872 174.900 -0.727 0.000 1.306 193 G CA -0.728 44.176 45.100 -0.328 0.000 0.836 193 G HN 0.212 nan 8.290 nan 0.000 0.517 194 F N -0.447 119.523 119.950 0.034 0.000 2.601 194 F HA 0.682 5.138 4.527 -0.119 0.000 0.309 194 F C 0.242 175.664 175.800 -0.631 0.000 1.089 194 F CA -0.871 57.019 58.000 -0.184 0.000 0.940 194 F CB 2.565 41.441 39.000 -0.206 0.000 1.273 194 F HN 0.514 nan 8.300 nan 0.000 0.450 195 R N 3.092 123.233 120.500 -0.597 0.000 2.221 195 R HA 0.509 4.774 4.340 -0.125 0.000 0.327 195 R C -1.233 174.846 176.300 -0.368 0.000 1.033 195 R CA -0.477 54.975 56.100 -1.080 0.000 0.887 195 R CB 0.498 30.330 30.300 -0.781 0.000 1.057 195 R HN 0.556 nan 8.270 nan 0.000 0.455 196 I N 4.496 124.888 120.570 -0.297 0.000 2.287 196 I HA 0.078 4.174 4.170 -0.125 0.000 0.290 196 I C 0.124 176.214 176.117 -0.045 0.000 1.069 196 I CA -0.638 60.587 61.300 -0.124 0.000 1.237 196 I CB 0.171 38.107 38.000 -0.105 0.000 1.418 196 I HN 0.705 nan 8.210 nan 0.000 0.481 197 D N 5.645 126.066 120.400 0.036 0.000 2.472 197 D HA 0.243 4.808 4.640 -0.125 0.000 0.237 197 D C 1.001 177.376 176.300 0.126 0.000 1.141 197 D CA 0.627 54.709 54.000 0.137 0.000 0.875 197 D CB 0.785 41.743 40.800 0.262 0.000 1.192 197 D HN 0.783 nan 8.370 nan 0.000 0.450 198 A N 2.762 125.680 122.820 0.164 0.000 2.745 198 A HA -0.238 4.007 4.320 -0.125 0.000 0.296 198 A C 1.831 179.498 177.584 0.138 0.000 1.500 198 A CA 1.155 53.328 52.037 0.227 0.000 0.766 198 A CB -2.050 17.143 19.000 0.321 0.000 1.030 198 A HN 0.446 nan 8.150 nan 0.000 0.489 199 S N -0.488 115.199 115.700 -0.021 0.000 2.399 199 S HA -0.157 4.238 4.470 -0.125 0.000 0.231 199 S C 1.846 176.282 174.600 -0.273 0.000 1.022 199 S CA 1.475 59.572 58.200 -0.172 0.000 0.983 199 S CB -0.147 62.847 63.200 -0.344 0.000 0.803 199 S HN 0.877 nan 8.310 nan 0.000 0.480 200 K N 0.698 120.918 120.400 -0.301 0.000 2.280 200 K HA -0.137 4.108 4.320 -0.125 0.000 0.202 200 K C 0.787 177.171 176.600 -0.360 0.000 1.047 200 K CA 1.266 57.363 56.287 -0.316 0.000 0.942 200 K CB -0.127 32.166 32.500 -0.345 0.000 0.739 200 K HN 0.468 nan 8.250 nan 0.000 0.457 201 H N -0.633 118.397 119.070 -0.067 0.000 2.526 201 H HA 0.242 4.723 4.556 -0.126 0.000 0.274 201 H C -0.264 174.999 175.328 -0.108 0.000 0.999 201 H CA 0.036 56.032 56.048 -0.088 0.000 1.157 201 H CB 0.226 29.984 29.762 -0.007 0.000 1.407 201 H HN 0.048 nan 8.280 nan 0.000 0.568 202 M N -0.506 119.075 119.600 -0.031 0.000 2.530 202 M HA 0.215 4.620 4.480 -0.125 0.000 0.307 202 M C -1.161 175.108 176.300 -0.052 0.000 1.161 202 M CA -0.857 54.440 55.300 -0.005 0.000 0.903 202 M CB 2.322 34.979 32.600 0.096 0.000 1.711 202 M HN 0.126 nan 8.290 nan 0.000 0.451 203 W N 2.104 123.434 121.300 0.049 0.000 2.190 203 W HA 0.235 4.817 4.660 -0.129 0.000 0.330 203 W C -1.759 174.754 176.519 -0.011 0.000 1.299 203 W CA -0.883 56.450 57.345 -0.020 0.000 1.215 203 W CB -0.215 29.207 29.460 -0.062 0.000 1.147 203 W HN 0.477 nan 8.180 nan 0.000 0.563 204 P HA -0.189 nan 4.420 nan 0.000 0.216 204 P C 1.639 178.973 177.300 0.056 0.000 1.150 204 P CA 2.393 65.457 63.100 -0.060 0.000 0.843 204 P CB 0.101 31.603 31.700 -0.329 0.000 0.787 205 G N -0.849 107.998 108.800 0.078 0.000 2.448 205 G HA2 -0.181 3.704 3.960 -0.125 0.000 0.218 205 G HA3 -0.181 3.704 3.960 -0.125 0.000 0.218 205 G C 1.176 176.117 174.900 0.067 0.000 1.135 205 G CA 0.508 45.639 45.100 0.052 0.000 0.784 205 G HN 0.166 nan 8.290 nan 0.000 0.543 206 D N 0.665 121.138 120.400 0.122 0.000 2.149 206 D HA -0.025 4.540 4.640 -0.125 0.000 0.201 206 D C 2.534 178.880 176.300 0.076 0.000 0.972 206 D CA 0.298 54.360 54.000 0.104 0.000 0.835 206 D CB -0.063 40.839 40.800 0.170 0.000 0.966 206 D HN 0.336 nan 8.370 nan 0.000 0.476 207 I N 0.545 121.174 120.570 0.099 0.000 2.179 207 I HA -0.267 3.828 4.170 -0.125 0.000 0.242 207 I C 2.272 178.409 176.117 0.033 0.000 1.088 207 I CA 0.956 62.296 61.300 0.068 0.000 1.357 207 I CB -0.099 37.974 38.000 0.122 0.000 1.051 207 I HN -0.084 nan 8.210 nan 0.000 0.409 208 K N 1.621 122.047 120.400 0.044 0.000 2.097 208 K HA -0.126 4.120 4.320 -0.125 0.000 0.206 208 K C 2.009 178.611 176.600 0.003 0.000 1.049 208 K CA 1.624 57.924 56.287 0.021 0.000 0.933 208 K CB -0.356 32.160 32.500 0.027 0.000 0.717 208 K HN 0.292 nan 8.250 nan 0.000 0.442 209 A N -0.045 122.779 122.820 0.007 0.000 1.902 209 A HA -0.107 4.138 4.320 -0.125 0.000 0.217 209 A C 2.289 179.857 177.584 -0.026 0.000 1.181 209 A CA 1.832 53.866 52.037 -0.005 0.000 0.623 209 A CB -0.719 18.283 19.000 0.003 0.000 0.818 209 A HN 0.123 nan 8.150 nan 0.000 0.443 210 V N -0.293 119.599 119.914 -0.036 0.000 2.307 210 V HA -0.208 3.837 4.120 -0.125 0.000 0.245 210 V C 2.475 178.514 176.094 -0.093 0.000 1.045 210 V CA 1.728 63.982 62.300 -0.077 0.000 1.024 210 V CB -0.764 31.001 31.823 -0.096 0.000 0.651 210 V HN 0.465 nan 8.190 nan 0.000 0.449 211 L N 0.163 121.342 121.223 -0.072 0.000 2.079 211 L HA -0.196 4.070 4.340 -0.125 0.000 0.210 211 L C 2.170 179.010 176.870 -0.051 0.000 1.081 211 L CA 1.836 56.635 54.840 -0.068 0.000 0.752 211 L CB -1.268 40.763 42.059 -0.047 0.000 0.896 211 L HN 0.349 nan 8.230 nan 0.000 0.433 212 D N -0.324 120.055 120.400 -0.036 0.000 2.221 212 D HA -0.183 4.382 4.640 -0.125 0.000 0.204 212 D C 1.968 178.254 176.300 -0.023 0.000 0.982 212 D CA 0.979 54.966 54.000 -0.021 0.000 0.857 212 D CB 0.022 40.814 40.800 -0.013 0.000 0.934 212 D HN 0.376 nan 8.370 nan 0.000 0.475 213 K N -0.148 120.224 120.400 -0.046 0.000 2.459 213 K HA 0.115 4.360 4.320 -0.125 0.000 0.193 213 K C 0.602 177.152 176.600 -0.084 0.000 1.030 213 K CA -0.040 56.214 56.287 -0.057 0.000 1.026 213 K CB 0.427 32.876 32.500 -0.085 0.000 0.809 213 K HN 0.125 nan 8.250 nan 0.000 0.504 214 L N 1.567 122.741 121.223 -0.082 0.000 2.397 214 L HA 0.129 4.395 4.340 -0.125 0.000 0.271 214 L C 0.530 177.413 176.870 0.022 0.000 1.148 214 L CA -0.345 54.438 54.840 -0.095 0.000 0.825 214 L CB 0.297 42.320 42.059 -0.060 0.000 1.117 214 L HN 0.184 nan 8.230 nan 0.000 0.456 215 H N 1.385 120.445 119.070 -0.016 0.000 2.671 215 H HA 0.110 4.592 4.556 -0.123 0.000 0.372 215 H C -0.016 175.303 175.328 -0.016 0.000 1.227 215 H CA -0.942 55.100 56.048 -0.011 0.000 1.426 215 H CB 0.665 30.424 29.762 -0.003 0.000 1.480 215 H HN 0.549 nan 8.280 nan 0.000 0.611 216 N N 0.741 119.508 118.700 0.111 0.000 2.354 216 N HA 0.042 4.707 4.740 -0.125 0.000 0.246 216 N C -0.015 175.505 175.510 0.018 0.000 1.285 216 N CA -0.200 52.869 53.050 0.032 0.000 0.925 216 N CB 0.573 39.069 38.487 0.014 0.000 1.174 216 N HN 0.316 nan 8.380 nan 0.000 0.478 217 L N 0.862 122.041 121.223 -0.074 0.000 2.472 217 L HA 0.092 4.357 4.340 -0.125 0.000 0.260 217 L C 1.229 178.143 176.870 0.073 0.000 1.209 217 L CA -0.480 54.270 54.840 -0.150 0.000 0.817 217 L CB 0.119 41.770 42.059 -0.679 0.000 1.106 217 L HN 0.470 nan 8.230 nan 0.000 0.479 218 N N 1.017 119.854 118.700 0.228 0.000 2.434 218 N HA -0.068 4.597 4.740 -0.125 0.000 0.268 218 N C 0.973 176.677 175.510 0.324 0.000 1.256 218 N CA 0.259 53.487 53.050 0.297 0.000 0.914 218 N CB 1.045 39.786 38.487 0.423 0.000 1.088 218 N HN 0.694 nan 8.380 nan 0.000 0.478 219 T N 0.663 115.300 114.554 0.139 0.000 3.098 219 T HA -0.027 4.248 4.350 -0.125 0.000 0.266 219 T C 1.204 175.888 174.700 -0.026 0.000 1.145 219 T CA 0.467 62.620 62.100 0.090 0.000 1.092 219 T CB 0.001 68.888 68.868 0.032 0.000 0.908 219 T HN 0.354 nan 8.240 nan 0.000 0.526 220 N N 0.285 118.890 118.700 -0.158 0.000 2.381 220 N HA -0.015 4.650 4.740 -0.125 0.000 0.182 220 N C 0.734 175.915 175.510 -0.549 0.000 1.025 220 N CA 0.908 53.672 53.050 -0.476 0.000 0.888 220 N CB -0.113 37.834 38.487 -0.900 0.000 0.965 220 N HN 0.659 nan 8.380 nan 0.000 0.438 221 W N -1.212 120.025 121.300 -0.106 0.000 2.592 221 W HA 0.301 4.885 4.660 -0.126 0.000 0.306 221 W C -0.424 175.754 176.519 -0.568 0.000 0.991 221 W CA -0.227 56.892 57.345 -0.376 0.000 1.430 221 W CB 0.183 29.283 29.460 -0.600 0.000 1.017 221 W HN -0.185 nan 8.180 nan 0.000 0.557 222 F N 1.440 121.489 119.950 0.165 0.000 2.577 222 F HA 0.508 4.961 4.527 -0.123 0.000 0.318 222 F C -1.871 173.956 175.800 0.045 0.000 1.065 222 F CA -2.570 55.485 58.000 0.091 0.000 0.929 222 F CB 0.670 39.717 39.000 0.079 0.000 1.237 222 F HN -0.446 nan 8.300 nan 0.000 0.468 223 P HA 0.126 nan 4.420 nan 0.000 0.270 223 P C 0.189 177.558 177.300 0.114 0.000 1.223 223 P CA 0.070 63.244 63.100 0.123 0.000 0.785 223 P CB 0.614 32.367 31.700 0.088 0.000 0.923 224 A N 3.187 126.048 122.820 0.067 0.000 2.807 224 A HA -0.226 4.020 4.320 -0.125 0.000 0.224 224 A C 1.855 179.465 177.584 0.044 0.000 1.191 224 A CA 2.335 54.401 52.037 0.047 0.000 1.069 224 A CB -2.151 16.865 19.000 0.026 0.000 0.647 224 A HN 0.672 nan 8.150 nan 0.000 0.512 225 G N -0.188 108.629 108.800 0.030 0.000 3.325 225 G HA2 0.376 4.261 3.960 -0.125 0.000 0.242 225 G HA3 0.376 4.261 3.960 -0.125 0.000 0.242 225 G C 0.153 175.063 174.900 0.016 0.000 1.120 225 G CA 0.559 45.671 45.100 0.020 0.000 1.778 225 G HN 0.468 nan 8.290 nan 0.000 0.610 226 S N -0.273 115.436 115.700 0.016 0.000 2.523 226 S HA 0.380 4.776 4.470 -0.125 0.000 0.275 226 S C 0.498 175.066 174.600 -0.053 0.000 1.281 226 S CA -0.488 57.706 58.200 -0.011 0.000 1.050 226 S CB 1.634 64.829 63.200 -0.009 0.000 0.937 226 S HN 0.585 nan 8.310 nan 0.000 0.492 227 R N 3.433 123.908 120.500 -0.042 0.000 2.428 227 R HA 0.413 4.679 4.340 -0.125 0.000 0.294 227 R C -2.623 173.646 176.300 -0.052 0.000 1.000 227 R CA -1.886 54.191 56.100 -0.038 0.000 0.960 227 R CB 0.481 30.769 30.300 -0.021 0.000 1.076 227 R HN 0.293 nan 8.270 nan 0.000 0.475 228 P HA -0.067 nan 4.420 nan 0.000 0.268 228 P C -0.780 176.577 177.300 0.095 0.000 1.205 228 P CA 0.203 63.292 63.100 -0.017 0.000 0.771 228 P CB 0.303 32.032 31.700 0.048 0.000 0.858 229 F N 4.003 123.934 119.950 -0.031 0.000 2.538 229 F HA 0.206 4.659 4.527 -0.123 0.000 0.371 229 F C -0.012 175.847 175.800 0.097 0.000 1.087 229 F CA -0.325 57.689 58.000 0.024 0.000 1.250 229 F CB 0.314 39.363 39.000 0.081 0.000 1.110 229 F HN 0.100 nan 8.300 nan 0.000 0.570 230 I N 8.651 129.043 120.570 -0.297 0.000 2.418 230 I HA 0.236 4.331 4.170 -0.125 0.000 0.287 230 I C -0.880 174.979 176.117 -0.430 0.000 1.008 230 I CA -0.668 60.448 61.300 -0.308 0.000 1.104 230 I CB 1.110 39.030 38.000 -0.133 0.000 1.264 230 I HN 0.521 nan 8.210 nan 0.000 0.438 231 F N 3.766 123.378 119.950 -0.563 0.000 2.499 231 F HA 0.653 5.106 4.527 -0.122 0.000 0.333 231 F C -0.244 175.470 175.800 -0.143 0.000 1.138 231 F CA -0.894 56.882 58.000 -0.372 0.000 0.945 231 F CB 0.996 39.740 39.000 -0.427 0.000 1.181 231 F HN 0.355 nan 8.300 nan 0.000 0.435 232 Q N 3.090 122.912 119.800 0.037 0.000 2.279 232 Q HA 0.133 4.398 4.340 -0.125 0.000 0.256 232 Q C -0.344 175.680 176.000 0.040 0.000 0.937 232 Q CA -0.453 55.336 55.803 -0.023 0.000 0.933 232 Q CB 1.686 30.406 28.738 -0.029 0.000 1.189 232 Q HN 0.702 nan 8.270 nan 0.000 0.417 233 E N 3.396 123.613 120.200 0.029 0.000 2.003 233 E HA 0.165 4.440 4.350 -0.125 0.000 0.279 233 E C -1.338 175.300 176.600 0.063 0.000 1.132 233 E CA -0.206 56.284 56.400 0.151 0.000 0.888 233 E CB 0.468 30.269 29.700 0.169 0.000 1.056 233 E HN 0.300 nan 8.360 nan 0.000 0.399 234 V N 7.021 127.000 119.914 0.108 0.000 2.483 234 V HA 0.318 4.363 4.120 -0.125 0.000 0.297 234 V C 0.029 176.169 176.094 0.078 0.000 1.027 234 V CA -0.716 61.557 62.300 -0.045 0.000 0.855 234 V CB 1.584 33.297 31.823 -0.183 0.000 0.995 234 V HN 0.587 nan 8.190 nan 0.000 0.424 235 I N 4.378 124.869 120.570 -0.132 0.000 2.301 235 I HA 0.408 4.503 4.170 -0.125 0.000 0.292 235 I C -0.480 175.566 176.117 -0.117 0.000 1.046 235 I CA 0.255 61.364 61.300 -0.317 0.000 1.282 235 I CB 0.808 38.455 38.000 -0.589 0.000 1.409 235 I HN 0.572 nan 8.210 nan 0.000 0.484 236 D N 7.436 127.841 120.400 0.008 0.000 2.386 236 D HA 0.240 4.805 4.640 -0.125 0.000 0.247 236 D C -0.248 176.090 176.300 0.063 0.000 1.336 236 D CA -0.386 53.633 54.000 0.032 0.000 0.976 236 D CB 1.313 42.151 40.800 0.063 0.000 1.257 236 D HN 0.203 nan 8.370 nan 0.000 0.570 237 L N 2.705 123.948 121.223 0.033 0.000 2.769 237 L HA 0.507 4.772 4.340 -0.125 0.000 0.240 237 L C 1.183 178.086 176.870 0.054 0.000 1.163 237 L CA 0.427 55.300 54.840 0.055 0.000 0.962 237 L CB -0.742 41.342 42.059 0.042 0.000 1.258 237 L HN 0.747 nan 8.230 nan 0.000 0.513 238 G N -0.587 108.240 108.800 0.045 0.000 2.730 238 G HA2 0.156 4.041 3.960 -0.125 0.000 0.686 238 G HA3 0.156 4.041 3.960 -0.125 0.000 0.686 238 G C 0.649 175.564 174.900 0.025 0.000 1.343 238 G CA -0.314 44.810 45.100 0.040 0.000 0.826 238 G HN 0.671 nan 8.290 nan 0.000 0.582 239 G N -0.850 107.963 108.800 0.022 0.000 2.162 239 G HA2 0.155 4.040 3.960 -0.125 0.000 0.260 239 G HA3 0.155 4.040 3.960 -0.125 0.000 0.260 239 G C 0.341 175.252 174.900 0.017 0.000 0.976 239 G CA 1.876 46.986 45.100 0.017 0.000 0.655 239 G HN 2.245 nan 8.290 nan 0.000 0.533 240 E N -1.636 118.576 120.200 0.020 0.000 2.410 240 E HA 0.819 5.094 4.350 -0.125 0.000 0.269 240 E C 1.215 177.833 176.600 0.030 0.000 0.937 240 E CA -0.299 56.121 56.400 0.032 0.000 0.793 240 E CB 0.952 30.674 29.700 0.036 0.000 1.314 240 E HN 0.683 nan 8.360 nan 0.000 0.447 241 A N 1.372 124.214 122.820 0.036 0.000 1.902 241 A HA 0.019 4.265 4.320 -0.125 0.000 0.217 241 A C 1.134 178.719 177.584 0.001 0.000 1.181 241 A CA 0.774 52.822 52.037 0.019 0.000 0.623 241 A CB -0.688 18.322 19.000 0.017 0.000 0.818 241 A HN 0.550 nan 8.150 nan 0.000 0.443 242 I N 0.943 121.513 120.570 0.000 0.000 2.395 242 I HA 0.172 4.268 4.170 -0.125 0.000 0.289 242 I C -0.243 175.883 176.117 0.016 0.000 1.023 242 I CA -0.381 60.915 61.300 -0.008 0.000 1.350 242 I CB 1.090 39.080 38.000 -0.018 0.000 1.409 242 I HN 0.082 nan 8.210 nan 0.000 0.507 243 K N 4.031 124.435 120.400 0.007 0.000 2.208 243 K HA 0.385 4.631 4.320 -0.125 0.000 0.247 243 K C 0.661 177.273 176.600 0.019 0.000 0.953 243 K CA -0.633 55.653 56.287 -0.001 0.000 0.837 243 K CB 1.724 34.194 32.500 -0.050 0.000 1.131 243 K HN 0.433 nan 8.250 nan 0.000 0.431 244 S N 0.763 116.471 115.700 0.013 0.000 2.383 244 S HA -0.163 4.232 4.470 -0.125 0.000 0.229 244 S C 1.761 176.140 174.600 -0.368 0.000 1.030 244 S CA 1.983 60.199 58.200 0.027 0.000 1.002 244 S CB -0.165 63.116 63.200 0.135 0.000 0.829 244 S HN 0.758 nan 8.310 nan 0.000 0.467 245 S N 1.826 117.066 115.700 -0.766 0.000 2.440 245 S HA -0.136 4.259 4.470 -0.125 0.000 0.238 245 S C 1.389 175.519 174.600 -0.784 0.000 1.010 245 S CA 0.919 58.190 58.200 -1.550 0.000 0.972 245 S CB -0.539 62.208 63.200 -0.755 0.000 0.774 245 S HN 0.608 nan 8.310 nan 0.000 0.501 246 E N 0.038 119.991 120.200 -0.411 0.000 2.333 246 E HA -0.108 4.167 4.350 -0.125 0.000 0.198 246 E C 0.596 176.895 176.600 -0.502 0.000 1.007 246 E CA 1.049 57.199 56.400 -0.416 0.000 0.845 246 E CB -0.258 29.137 29.700 -0.509 0.000 0.766 246 E HN 0.817 nan 8.360 nan 0.000 0.507 247 Y N -1.782 118.435 120.300 -0.139 0.000 2.467 247 Y HA 0.114 4.588 4.550 -0.127 0.000 0.250 247 Y C 1.214 177.245 175.900 0.219 0.000 1.155 247 Y CA -0.476 57.646 58.100 0.037 0.000 1.249 247 Y CB 0.357 38.848 38.460 0.053 0.000 1.146 247 Y HN -0.024 nan 8.280 nan 0.000 0.524 248 F N -0.021 120.052 119.950 0.206 0.000 2.269 248 F HA -0.072 4.380 4.527 -0.125 0.000 0.301 248 F C 2.300 178.257 175.800 0.261 0.000 1.082 248 F CA 1.044 59.170 58.000 0.210 0.000 1.360 248 F CB -1.201 37.875 39.000 0.126 0.000 1.041 248 F HN 0.102 nan 8.300 nan 0.000 0.512 249 G N -0.721 108.301 108.800 0.371 0.000 2.598 249 G HA2 -0.180 3.705 3.960 -0.125 0.000 0.215 249 G HA3 -0.180 3.705 3.960 -0.125 0.000 0.215 249 G C 1.486 176.525 174.900 0.232 0.000 1.131 249 G CA 0.432 45.708 45.100 0.292 0.000 0.785 249 G HN 0.253 nan 8.290 nan 0.000 0.539 250 N N 0.245 119.073 118.700 0.213 0.000 2.388 250 N HA 0.259 4.924 4.740 -0.125 0.000 0.176 250 N C 1.069 176.557 175.510 -0.036 0.000 1.062 250 N CA 0.966 54.069 53.050 0.088 0.000 0.895 250 N CB 1.065 39.628 38.487 0.128 0.000 1.018 250 N HN 0.434 nan 8.380 nan 0.000 0.456 251 G N -0.313 108.522 108.800 0.058 0.000 2.345 251 G HA2 0.129 4.014 3.960 -0.125 0.000 0.285 251 G HA3 0.129 4.014 3.960 -0.125 0.000 0.285 251 G C -1.365 173.744 174.900 0.347 0.000 1.297 251 G CA -1.001 44.050 45.100 -0.081 0.000 0.875 251 G HN 0.012 nan 8.290 nan 0.000 0.506 252 R N -1.313 119.352 120.500 0.274 0.000 2.707 252 R HA 0.583 4.848 4.340 -0.125 0.000 0.270 252 R C -0.461 175.985 176.300 0.243 0.000 1.083 252 R CA -0.287 55.980 56.100 0.278 0.000 1.182 252 R CB 0.895 31.331 30.300 0.227 0.000 1.084 252 R HN 0.338 nan 8.270 nan 0.000 0.528 253 V N 0.420 120.489 119.914 0.259 0.000 2.841 253 V HA 0.175 4.221 4.120 -0.125 0.000 0.310 253 V C -0.101 176.141 176.094 0.248 0.000 1.090 253 V CA -1.071 61.392 62.300 0.271 0.000 0.930 253 V CB 2.122 34.170 31.823 0.376 0.000 1.014 253 V HN 0.980 nan 8.190 nan 0.000 0.425 254 T N 0.372 115.090 114.554 0.273 0.000 2.867 254 T HA 0.214 4.490 4.350 -0.125 0.000 0.297 254 T C -0.064 174.775 174.700 0.231 0.000 0.989 254 T CA -0.151 62.122 62.100 0.289 0.000 1.159 254 T CB 0.681 69.751 68.868 0.336 0.000 0.928 254 T HN 0.694 nan 8.240 nan 0.000 0.538 255 E N 2.629 122.854 120.200 0.042 0.000 1.998 255 E HA 0.299 4.574 4.350 -0.125 0.000 0.257 255 E C -0.292 176.131 176.600 -0.294 0.000 1.038 255 E CA -1.049 55.316 56.400 -0.059 0.000 0.869 255 E CB -0.642 29.000 29.700 -0.095 0.000 1.135 255 E HN 0.679 nan 8.360 nan 0.000 0.430 256 F N 2.367 122.253 119.950 -0.107 0.000 2.546 256 F HA -0.014 4.438 4.527 -0.125 0.000 0.298 256 F C 1.677 177.354 175.800 -0.206 0.000 1.120 256 F CA 0.763 58.679 58.000 -0.140 0.000 1.456 256 F CB 0.179 39.209 39.000 0.051 0.000 1.088 256 F HN 0.374 nan 8.300 nan 0.000 0.572 257 K N -1.033 119.293 120.400 -0.122 0.000 2.211 257 K HA -0.205 4.040 4.320 -0.125 0.000 0.203 257 K C 1.721 178.029 176.600 -0.486 0.000 1.050 257 K CA 1.048 57.200 56.287 -0.224 0.000 0.945 257 K CB -0.362 31.990 32.500 -0.247 0.000 0.732 257 K HN 0.262 nan 8.250 nan 0.000 0.451 258 Y N 1.367 121.147 120.300 -0.866 0.000 2.049 258 Y HA -0.208 4.267 4.550 -0.125 0.000 0.277 258 Y C 2.426 178.161 175.900 -0.276 0.000 1.143 258 Y CA 2.036 59.659 58.100 -0.795 0.000 1.115 258 Y CB -0.727 37.292 38.460 -0.734 0.000 0.975 258 Y HN 0.036 nan 8.280 nan 0.000 0.487 259 G N -0.759 107.985 108.800 -0.093 0.000 2.422 259 G HA2 -0.169 3.716 3.960 -0.125 0.000 0.218 259 G HA3 -0.169 3.716 3.960 -0.125 0.000 0.218 259 G C 1.738 176.636 174.900 -0.003 0.000 1.140 259 G CA 0.796 45.882 45.100 -0.023 0.000 0.775 259 G HN 0.617 nan 8.290 nan 0.000 0.545 260 A N 0.859 123.686 122.820 0.010 0.000 1.873 260 A HA 0.050 4.295 4.320 -0.125 0.000 0.215 260 A C 2.386 180.016 177.584 0.076 0.000 1.186 260 A CA 1.689 53.765 52.037 0.065 0.000 0.616 260 A CB -0.224 18.833 19.000 0.094 0.000 0.823 260 A HN 0.192 nan 8.150 nan 0.000 0.442 261 K N -0.292 120.175 120.400 0.111 0.000 2.062 261 K HA 0.061 4.306 4.320 -0.125 0.000 0.205 261 K C 1.948 178.570 176.600 0.036 0.000 1.051 261 K CA 0.701 57.115 56.287 0.211 0.000 0.941 261 K CB -0.672 32.107 32.500 0.466 0.000 0.719 261 K HN 0.500 nan 8.250 nan 0.000 0.440 262 L N 0.509 121.693 121.223 -0.065 0.000 2.083 262 L HA -0.115 4.150 4.340 -0.125 0.000 0.209 262 L C 2.183 178.862 176.870 -0.318 0.000 1.083 262 L CA 1.501 56.102 54.840 -0.397 0.000 0.752 262 L CB -0.692 41.109 42.059 -0.430 0.000 0.899 262 L HN 0.251 nan 8.230 nan 0.000 0.433 263 G N -1.342 107.351 108.800 -0.179 0.000 2.402 263 G HA2 -0.237 3.648 3.960 -0.125 0.000 0.216 263 G HA3 -0.237 3.648 3.960 -0.125 0.000 0.216 263 G C 1.462 176.194 174.900 -0.279 0.000 1.162 263 G CA 1.096 46.072 45.100 -0.206 0.000 0.777 263 G HN 0.302 nan 8.290 nan 0.000 0.539 264 T N 0.814 115.282 114.554 -0.145 0.000 2.746 264 T HA -0.109 4.166 4.350 -0.125 0.000 0.267 264 T C 2.532 177.162 174.700 -0.116 0.000 1.039 264 T CA 1.255 63.315 62.100 -0.068 0.000 1.142 264 T CB -0.218 68.726 68.868 0.126 0.000 0.866 264 T HN 0.060 nan 8.240 nan 0.000 0.444 265 V N 1.031 120.853 119.914 -0.153 0.000 2.307 265 V HA -0.111 3.934 4.120 -0.125 0.000 0.245 265 V C 2.642 178.548 176.094 -0.312 0.000 1.045 265 V CA 1.254 63.430 62.300 -0.206 0.000 1.024 265 V CB -0.566 31.054 31.823 -0.338 0.000 0.651 265 V HN 0.301 nan 8.190 nan 0.000 0.449 266 V N -0.106 119.572 119.914 -0.393 0.000 2.626 266 V HA -0.194 3.851 4.120 -0.125 0.000 0.252 266 V C 2.382 178.274 176.094 -0.336 0.000 1.067 266 V CA 1.747 63.818 62.300 -0.383 0.000 1.081 266 V CB -0.802 30.787 31.823 -0.389 0.000 0.686 266 V HN 0.476 nan 8.190 nan 0.000 0.468 267 R N -0.266 119.977 120.500 -0.427 0.000 2.299 267 R HA 0.091 4.356 4.340 -0.125 0.000 0.197 267 R C 0.671 176.776 176.300 -0.325 0.000 0.971 267 R CA 0.012 55.778 56.100 -0.557 0.000 1.030 267 R CB -0.026 29.496 30.300 -1.296 0.000 0.932 267 R HN 0.402 nan 8.270 nan 0.000 0.477 268 K N -0.522 119.766 120.400 -0.187 0.000 3.117 268 K HA -0.166 4.079 4.320 -0.125 0.000 0.269 268 K C -0.966 175.761 176.600 0.210 0.000 1.098 268 K CA 0.413 56.690 56.287 -0.018 0.000 0.785 268 K CB -0.963 31.517 32.500 -0.034 0.000 1.242 268 K HN 0.133 nan 8.250 nan 0.000 0.491 269 W N 0.325 121.611 121.300 -0.023 0.000 2.332 269 W HA 0.281 4.866 4.660 -0.125 0.000 0.351 269 W C 1.271 177.800 176.519 0.016 0.000 1.195 269 W CA -0.850 56.493 57.345 -0.004 0.000 1.334 269 W CB 0.791 30.250 29.460 -0.001 0.000 1.206 269 W HN 0.177 nan 8.180 nan 0.000 0.637 270 S N 0.572 116.403 115.700 0.218 0.000 3.533 270 S HA -0.127 4.268 4.470 -0.125 0.000 0.347 270 S C 1.027 175.704 174.600 0.128 0.000 1.101 270 S CA 1.699 59.980 58.200 0.135 0.000 1.009 270 S CB -1.582 61.708 63.200 0.150 0.000 0.916 270 S HN 1.617 nan 8.310 nan 0.000 0.496 271 G N -0.398 108.478 108.800 0.126 0.000 2.184 271 G HA2 -0.306 3.580 3.960 -0.125 0.000 0.264 271 G HA3 -0.306 3.580 3.960 -0.125 0.000 0.264 271 G C -0.197 174.808 174.900 0.176 0.000 0.975 271 G CA 0.498 45.674 45.100 0.127 0.000 0.642 271 G HN 0.626 nan 8.290 nan 0.000 0.536 272 E N 0.507 120.807 120.200 0.167 0.000 2.373 272 E HA 0.514 4.789 4.350 -0.125 0.000 0.263 272 E C 0.463 177.007 176.600 -0.093 0.000 1.073 272 E CA 0.267 56.772 56.400 0.175 0.000 0.894 272 E CB 0.854 30.667 29.700 0.189 0.000 1.008 272 E HN 0.521 nan 8.360 nan 0.000 0.420 273 K N 1.389 121.535 120.400 -0.425 0.000 2.469 273 K HA 0.294 4.539 4.320 -0.125 0.000 0.254 273 K C 0.817 177.127 176.600 -0.483 0.000 0.939 273 K CA -0.596 55.343 56.287 -0.581 0.000 0.812 273 K CB 1.915 33.883 32.500 -0.888 0.000 1.301 273 K HN 0.301 nan 8.250 nan 0.000 0.433 274 M N 1.237 120.616 119.600 -0.369 0.000 2.213 274 M HA -0.175 4.230 4.480 -0.125 0.000 0.263 274 M C 1.683 177.898 176.300 -0.141 0.000 1.062 274 M CA 1.949 57.051 55.300 -0.331 0.000 1.105 274 M CB 0.030 32.419 32.600 -0.352 0.000 1.385 274 M HN 0.765 nan 8.290 nan 0.000 0.417 275 S N -0.777 114.846 115.700 -0.129 0.000 2.465 275 S HA -0.185 4.211 4.470 -0.125 0.000 0.241 275 S C 1.498 176.286 174.600 0.314 0.000 1.000 275 S CA 0.876 59.157 58.200 0.135 0.000 0.964 275 S CB -1.122 62.095 63.200 0.028 0.000 0.763 275 S HN 0.701 nan 8.310 nan 0.000 0.512 276 Y N 1.000 121.375 120.300 0.125 0.000 2.561 276 Y HA 0.239 4.714 4.550 -0.125 0.000 0.291 276 Y C 1.711 177.773 175.900 0.271 0.000 1.141 276 Y CA -0.138 58.064 58.100 0.170 0.000 1.303 276 Y CB -0.227 38.353 38.460 0.201 0.000 1.015 276 Y HN 0.274 nan 8.280 nan 0.000 0.547 277 L N 0.512 121.867 121.223 0.221 0.000 2.610 277 L HA -0.103 4.162 4.340 -0.125 0.000 0.232 277 L C 2.295 179.076 176.870 -0.149 0.000 1.149 277 L CA 0.505 55.314 54.840 -0.052 0.000 0.872 277 L CB -0.300 41.467 42.059 -0.487 0.000 0.992 277 L HN 0.190 nan 8.230 nan 0.000 0.447 278 K N 2.074 122.218 120.400 -0.428 0.000 2.074 278 K HA -0.231 4.014 4.320 -0.125 0.000 0.209 278 K C 1.253 177.524 176.600 -0.548 0.000 1.048 278 K CA 2.142 57.706 56.287 -1.203 0.000 0.926 278 K CB -0.088 31.817 32.500 -0.991 0.000 0.713 278 K HN 0.627 nan 8.250 nan 0.000 0.444 279 N N -0.794 117.797 118.700 -0.182 0.000 2.327 279 N HA -0.036 4.630 4.740 -0.125 0.000 0.231 279 N C -0.156 175.378 175.510 0.039 0.000 1.130 279 N CA -0.716 52.282 53.050 -0.086 0.000 0.845 279 N CB -0.070 38.388 38.487 -0.048 0.000 1.073 279 N HN 0.211 nan 8.380 nan 0.000 0.496 280 W N 1.711 122.800 121.300 -0.353 0.000 2.377 280 W HA 0.131 4.716 4.660 -0.124 0.000 0.341 280 W C 0.721 176.884 176.519 -0.592 0.000 1.240 280 W CA 1.923 58.839 57.345 -0.715 0.000 1.311 280 W CB 0.489 29.471 29.460 -0.796 0.000 1.175 280 W HN 0.501 nan 8.180 nan 0.000 0.571 281 G N 3.253 111.313 108.800 -1.233 0.000 2.545 281 G HA2 -0.295 3.591 3.960 -0.125 0.000 0.211 281 G HA3 -0.295 3.591 3.960 -0.125 0.000 0.211 281 G C 0.526 174.954 174.900 -0.787 0.000 1.167 281 G CA 0.125 44.571 45.100 -1.089 0.000 1.151 281 G HN 0.551 nan 8.290 nan 0.000 0.581 282 E N 0.835 120.875 120.200 -0.267 0.000 2.209 282 E HA -0.041 4.234 4.350 -0.125 0.000 0.196 282 E C 2.502 178.978 176.600 -0.206 0.000 0.993 282 E CA 1.057 57.374 56.400 -0.138 0.000 0.819 282 E CB -0.408 29.294 29.700 0.003 0.000 0.745 282 E HN 0.682 nan 8.360 nan 0.000 0.477 283 G N 0.133 108.811 108.800 -0.205 0.000 2.470 283 G HA2 -0.213 3.673 3.960 -0.125 0.000 0.220 283 G HA3 -0.213 3.673 3.960 -0.125 0.000 0.220 283 G C 0.628 175.397 174.900 -0.219 0.000 1.121 283 G CA 0.181 45.188 45.100 -0.155 0.000 0.766 283 G HN 0.263 nan 8.290 nan 0.000 0.553 284 W N -0.061 120.815 121.300 -0.706 0.000 3.353 284 W HA 0.431 5.016 4.660 -0.125 0.000 0.304 284 W C 1.680 177.796 176.519 -0.672 0.000 1.273 284 W CA -0.115 56.753 57.345 -0.795 0.000 1.773 284 W CB 0.120 28.810 29.460 -1.284 0.000 1.095 284 W HN 0.312 nan 8.180 nan 0.000 0.676 285 G N -0.711 107.896 108.800 -0.321 0.000 2.141 285 G HA2 -0.276 3.609 3.960 -0.125 0.000 0.231 285 G HA3 -0.276 3.609 3.960 -0.125 0.000 0.231 285 G C 0.238 175.210 174.900 0.120 0.000 0.984 285 G CA -0.612 44.436 45.100 -0.087 0.000 0.660 285 G HN 0.219 nan 8.290 nan 0.000 0.525 286 F N 0.995 120.895 119.950 -0.084 0.000 2.399 286 F HA 0.567 5.020 4.527 -0.124 0.000 0.313 286 F C 1.772 177.622 175.800 0.084 0.000 1.202 286 F CA -0.830 57.136 58.000 -0.057 0.000 1.192 286 F CB 0.452 39.274 39.000 -0.296 0.000 1.256 286 F HN 0.240 nan 8.300 nan 0.000 0.558 287 M N 0.816 120.655 119.600 0.399 0.000 2.207 287 M HA 0.343 4.748 4.480 -0.125 0.000 0.311 287 M C -2.705 173.709 176.300 0.190 0.000 1.127 287 M CA -1.601 53.881 55.300 0.304 0.000 1.181 287 M CB -0.516 32.289 32.600 0.342 0.000 1.409 287 M HN 0.081 nan 8.290 nan 0.000 0.461 288 P HA -0.006 nan 4.420 nan 0.000 0.266 288 P C 0.289 177.482 177.300 -0.179 0.000 1.195 288 P CA 0.139 63.179 63.100 -0.100 0.000 0.768 288 P CB 0.748 32.293 31.700 -0.258 0.000 0.838 289 S N 2.303 117.867 115.700 -0.225 0.000 2.374 289 S HA -0.210 4.185 4.470 -0.125 0.000 0.227 289 S C 1.275 175.635 174.600 -0.400 0.000 1.037 289 S CA 1.779 59.611 58.200 -0.613 0.000 1.024 289 S CB -0.839 62.096 63.200 -0.440 0.000 0.861 289 S HN 0.414 nan 8.310 nan 0.000 0.456 290 D N 0.378 120.610 120.400 -0.280 0.000 2.378 290 D HA 0.013 4.578 4.640 -0.125 0.000 0.222 290 D C 1.660 177.797 176.300 -0.272 0.000 0.980 290 D CA 0.541 54.393 54.000 -0.246 0.000 0.907 290 D CB -0.029 40.617 40.800 -0.257 0.000 0.899 290 D HN 0.347 nan 8.370 nan 0.000 0.527 291 R N -0.225 120.094 120.500 -0.302 0.000 2.437 291 R HA 0.331 4.596 4.340 -0.125 0.000 0.257 291 R C 0.245 176.506 176.300 -0.064 0.000 0.927 291 R CA -0.137 55.826 56.100 -0.227 0.000 1.078 291 R CB 0.662 30.643 30.300 -0.532 0.000 1.161 291 R HN -0.043 nan 8.270 nan 0.000 0.529 292 A N 1.506 124.252 122.820 -0.122 0.000 2.301 292 A HA 0.523 4.769 4.320 -0.125 0.000 0.312 292 A C -0.640 176.936 177.584 -0.013 0.000 1.182 292 A CA -0.455 51.543 52.037 -0.065 0.000 0.826 292 A CB 0.647 19.534 19.000 -0.188 0.000 1.134 292 A HN 0.210 nan 8.150 nan 0.000 0.501 293 L N 4.359 125.609 121.223 0.044 0.000 2.298 293 L HA 0.651 4.916 4.340 -0.125 0.000 0.284 293 L C -0.294 176.587 176.870 0.020 0.000 1.013 293 L CA -0.436 54.431 54.840 0.046 0.000 0.824 293 L CB 1.486 43.545 42.059 -0.001 0.000 1.221 293 L HN 0.685 nan 8.230 nan 0.000 0.418 294 V N 2.204 122.047 119.914 -0.118 0.000 2.994 294 V HA 0.844 4.889 4.120 -0.125 0.000 0.318 294 V C -0.702 175.275 176.094 -0.194 0.000 1.085 294 V CA -0.706 61.341 62.300 -0.422 0.000 0.998 294 V CB 1.695 32.947 31.823 -0.951 0.000 1.063 294 V HN 0.795 nan 8.190 nan 0.000 0.447 295 F N -1.010 118.715 119.950 -0.376 0.000 2.769 295 F HA 0.699 5.151 4.527 -0.124 0.000 0.313 295 F C -0.084 175.706 175.800 -0.017 0.000 1.146 295 F CA -0.862 57.032 58.000 -0.177 0.000 0.934 295 F CB 0.702 39.604 39.000 -0.162 0.000 1.283 295 F HN 0.250 nan 8.300 nan 0.000 0.443 296 V N 0.082 120.107 119.914 0.185 0.000 2.446 296 V HA 0.042 4.087 4.120 -0.125 0.000 0.244 296 V C 0.096 176.360 176.094 0.283 0.000 1.039 296 V CA 2.013 64.416 62.300 0.172 0.000 1.045 296 V CB -0.517 31.351 31.823 0.075 0.000 0.681 296 V HN 0.912 nan 8.190 nan 0.000 0.459 297 D N -0.637 120.022 120.400 0.431 0.000 2.602 297 D HA 0.281 4.847 4.640 -0.125 0.000 0.236 297 D C -0.980 175.522 176.300 0.337 0.000 1.209 297 D CA -0.648 53.594 54.000 0.404 0.000 0.831 297 D CB 1.688 42.683 40.800 0.324 0.000 1.478 297 D HN 0.251 nan 8.370 nan 0.000 0.438 298 N N -1.555 117.247 118.700 0.171 0.000 2.890 298 N HA 0.164 4.829 4.740 -0.125 0.000 0.317 298 N C 0.843 176.257 175.510 -0.159 0.000 1.355 298 N CA -0.363 52.647 53.050 -0.067 0.000 0.803 298 N CB 0.195 38.490 38.487 -0.320 0.000 1.465 298 N HN 0.645 nan 8.380 nan 0.000 0.591 299 H N -2.414 116.475 119.070 -0.300 0.000 2.456 299 H HA 0.040 4.521 4.556 -0.125 0.000 0.296 299 H C 0.985 175.938 175.328 -0.625 0.000 1.079 299 H CA 1.565 57.173 56.048 -0.733 0.000 1.322 299 H CB 0.088 29.014 29.762 -1.394 0.000 1.388 299 H HN 0.661 nan 8.280 nan 0.000 0.538 300 D N 0.785 120.651 120.400 -0.890 0.000 2.149 300 D HA -0.132 4.433 4.640 -0.125 0.000 0.206 300 D C 1.410 177.609 176.300 -0.168 0.000 0.967 300 D CA 1.149 54.865 54.000 -0.474 0.000 0.848 300 D CB 0.017 40.616 40.800 -0.335 0.000 0.998 300 D HN 0.566 nan 8.370 nan 0.000 0.474 301 N N 0.931 119.593 118.700 -0.063 0.000 2.515 301 N HA -0.171 4.494 4.740 -0.125 0.000 0.185 301 N C 1.664 177.200 175.510 0.043 0.000 1.109 301 N CA 0.613 53.689 53.050 0.045 0.000 0.903 301 N CB -0.743 37.845 38.487 0.169 0.000 0.969 301 N HN 0.423 nan 8.380 nan 0.000 0.450 302 Q N -0.126 119.684 119.800 0.017 0.000 2.488 302 Q HA 0.076 4.341 4.340 -0.125 0.000 0.211 302 Q C 1.169 177.259 176.000 0.151 0.000 0.967 302 Q CA 0.503 56.363 55.803 0.095 0.000 0.926 302 Q CB -0.108 28.698 28.738 0.113 0.000 0.992 302 Q HN 0.249 nan 8.270 nan 0.000 0.506 303 R N -0.108 120.406 120.500 0.024 0.000 2.310 303 R HA 0.157 4.422 4.340 -0.125 0.000 0.202 303 R C 0.883 177.009 176.300 -0.291 0.000 0.933 303 R CA 0.535 56.644 56.100 0.014 0.000 1.054 303 R CB 0.398 30.691 30.300 -0.011 0.000 0.985 303 R HN 0.549 nan 8.270 nan 0.000 0.489 304 G N 0.987 109.669 108.800 -0.197 0.000 2.225 304 G HA2 -0.307 3.578 3.960 -0.125 0.000 0.254 304 G HA3 -0.307 3.578 3.960 -0.125 0.000 0.254 304 G C 0.091 174.861 174.900 -0.218 0.000 0.988 304 G CA 0.597 45.587 45.100 -0.183 0.000 0.625 304 G HN 0.628 nan 8.290 nan 0.000 0.527 305 H N -0.447 118.722 119.070 0.165 0.000 2.562 305 H HA 0.618 5.099 4.556 -0.125 0.000 0.249 305 H C 0.997 176.371 175.328 0.077 0.000 1.195 305 H CA -0.114 56.008 56.048 0.123 0.000 0.938 305 H CB 0.019 29.856 29.762 0.125 0.000 1.891 305 H HN 0.570 nan 8.280 nan 0.000 0.595 306 G N 0.236 109.102 108.800 0.110 0.000 2.890 306 G HA2 0.568 4.453 3.960 -0.125 0.000 0.189 306 G HA3 0.568 4.453 3.960 -0.125 0.000 0.189 306 G C -0.444 174.484 174.900 0.048 0.000 1.342 306 G CA -0.737 44.406 45.100 0.072 0.000 1.026 306 G HN 0.477 nan 8.290 nan 0.000 0.579 307 A N -1.170 121.659 122.820 0.015 0.000 2.476 307 A HA 0.514 4.759 4.320 -0.125 0.000 0.275 307 A C 1.327 178.989 177.584 0.130 0.000 1.133 307 A CA 1.204 53.251 52.037 0.017 0.000 0.797 307 A CB -0.794 18.143 19.000 -0.104 0.000 1.081 307 A HN 2.424 nan 8.150 nan 0.000 0.510 308 G N 1.678 110.540 108.800 0.104 0.000 2.218 308 G HA2 0.164 4.049 3.960 -0.125 0.000 0.216 308 G HA3 0.164 4.049 3.960 -0.125 0.000 0.216 308 G C 1.694 176.671 174.900 0.128 0.000 0.994 308 G CA 0.657 45.831 45.100 0.125 0.000 0.637 308 G HN 2.712 nan 8.290 nan 0.000 0.505 309 G N 0.093 108.962 108.800 0.115 0.000 2.652 309 G HA2 -0.162 3.723 3.960 -0.125 0.000 0.318 309 G HA3 -0.162 3.723 3.960 -0.125 0.000 0.318 309 G C 1.351 176.335 174.900 0.140 0.000 1.295 309 G CA 2.245 47.419 45.100 0.124 0.000 0.999 309 G HN 1.873 nan 8.290 nan 0.000 0.548 310 S N 0.299 116.105 115.700 0.176 0.000 2.515 310 S HA -0.010 4.385 4.470 -0.125 0.000 0.231 310 S C 2.553 177.332 174.600 0.298 0.000 0.987 310 S CA 1.861 60.196 58.200 0.225 0.000 0.936 310 S CB -0.557 62.781 63.200 0.230 0.000 0.766 310 S HN 1.786 nan 8.310 nan 0.000 0.528 311 S N 0.871 116.740 115.700 0.282 0.000 2.461 311 S HA 0.139 4.535 4.470 -0.125 0.000 0.228 311 S C 0.739 175.318 174.600 -0.035 0.000 1.005 311 S CA -0.168 58.088 58.200 0.093 0.000 0.942 311 S CB -0.511 62.782 63.200 0.155 0.000 0.776 311 S HN 0.387 nan 8.310 nan 0.000 0.514 312 I N 3.095 123.700 120.570 0.057 0.000 2.668 312 I HA 0.138 4.233 4.170 -0.125 0.000 0.285 312 I C 0.335 176.488 176.117 0.060 0.000 1.168 312 I CA -0.269 61.076 61.300 0.074 0.000 1.424 312 I CB -0.383 37.690 38.000 0.123 0.000 1.377 312 I HN 0.333 nan 8.210 nan 0.000 0.560 313 L N 7.180 128.458 121.223 0.091 0.000 2.326 313 L HA 0.392 4.657 4.340 -0.125 0.000 0.278 313 L C 0.727 177.734 176.870 0.228 0.000 1.092 313 L CA -0.138 54.793 54.840 0.150 0.000 0.810 313 L CB 1.295 43.479 42.059 0.208 0.000 1.153 313 L HN 0.775 nan 8.230 nan 0.000 0.439 314 T N -1.760 112.791 114.554 -0.004 0.000 2.804 314 T HA 0.331 4.607 4.350 -0.125 0.000 0.290 314 T C 0.736 175.040 174.700 -0.659 0.000 1.099 314 T CA -0.637 61.218 62.100 -0.407 0.000 1.011 314 T CB 0.739 69.490 68.868 -0.195 0.000 1.291 314 T HN 0.406 nan 8.240 nan 0.000 0.523 315 F N -1.185 118.331 119.950 -0.725 0.000 2.333 315 F HA 0.184 4.636 4.527 -0.125 0.000 0.300 315 F C 1.602 177.316 175.800 -0.143 0.000 1.083 315 F CA -0.009 57.781 58.000 -0.351 0.000 1.395 315 F CB -1.003 37.811 39.000 -0.311 0.000 1.056 315 F HN 0.546 nan 8.300 nan 0.000 0.529 316 W N 1.447 122.330 121.300 -0.695 0.000 2.465 316 W HA -0.061 4.524 4.660 -0.125 0.000 0.268 316 W C 0.756 177.192 176.519 -0.139 0.000 1.242 316 W CA 0.754 57.854 57.345 -0.407 0.000 1.248 316 W CB -0.122 29.041 29.460 -0.495 0.000 1.118 316 W HN -0.006 nan 8.180 nan 0.000 0.587 317 D N -0.273 120.182 120.400 0.091 0.000 2.894 317 D HA 0.218 4.784 4.640 -0.125 0.000 0.273 317 D C 1.581 177.983 176.300 0.170 0.000 1.328 317 D CA 0.214 54.278 54.000 0.107 0.000 0.845 317 D CB 0.084 40.926 40.800 0.069 0.000 1.072 317 D HN 0.026 nan 8.370 nan 0.000 0.484 318 A N 0.963 123.905 122.820 0.204 0.000 1.940 318 A HA -0.320 3.925 4.320 -0.125 0.000 0.221 318 A C 2.213 179.957 177.584 0.267 0.000 1.190 318 A CA 1.760 53.982 52.037 0.309 0.000 0.647 318 A CB -0.336 18.736 19.000 0.121 0.000 0.821 318 A HN 0.243 nan 8.150 nan 0.000 0.457 319 R N -1.065 119.524 120.500 0.149 0.000 2.073 319 R HA -0.061 4.204 4.340 -0.125 0.000 0.234 319 R C 1.779 178.171 176.300 0.154 0.000 1.134 319 R CA 1.637 57.816 56.100 0.131 0.000 0.952 319 R CB -0.404 29.941 30.300 0.075 0.000 0.850 319 R HN 0.413 nan 8.270 nan 0.000 0.433 320 L N -0.692 120.601 121.223 0.117 0.000 2.240 320 L HA -0.041 4.225 4.340 -0.125 0.000 0.211 320 L C 1.967 178.903 176.870 0.111 0.000 1.106 320 L CA 1.212 56.082 54.840 0.051 0.000 0.793 320 L CB -0.794 41.250 42.059 -0.025 0.000 0.927 320 L HN 0.207 nan 8.230 nan 0.000 0.446 321 Y N 0.810 121.161 120.300 0.085 0.000 2.181 321 Y HA -0.256 4.219 4.550 -0.125 0.000 0.288 321 Y C 2.433 178.438 175.900 0.174 0.000 1.146 321 Y CA 1.641 59.821 58.100 0.133 0.000 1.164 321 Y CB -0.072 38.531 38.460 0.238 0.000 0.982 321 Y HN 0.063 nan 8.280 nan 0.000 0.515 322 K N 0.150 120.749 120.400 0.331 0.000 2.097 322 K HA -0.153 4.092 4.320 -0.125 0.000 0.206 322 K C 1.967 178.599 176.600 0.054 0.000 1.049 322 K CA 2.028 58.494 56.287 0.299 0.000 0.933 322 K CB -0.426 32.361 32.500 0.478 0.000 0.717 322 K HN 0.545 nan 8.250 nan 0.000 0.442 323 I N -1.412 119.113 120.570 -0.075 0.000 2.252 323 I HA -0.159 3.936 4.170 -0.125 0.000 0.245 323 I C 2.423 178.351 176.117 -0.315 0.000 1.102 323 I CA 1.331 62.388 61.300 -0.404 0.000 1.385 323 I CB -0.626 37.234 38.000 -0.234 0.000 1.064 323 I HN -0.070 nan 8.210 nan 0.000 0.414 324 A N 1.518 124.198 122.820 -0.234 0.000 1.873 324 A HA -0.058 4.187 4.320 -0.125 0.000 0.215 324 A C 2.455 179.961 177.584 -0.130 0.000 1.186 324 A CA 1.885 53.784 52.037 -0.229 0.000 0.616 324 A CB -1.074 17.807 19.000 -0.198 0.000 0.823 324 A HN 0.293 nan 8.150 nan 0.000 0.442 325 V N 0.011 119.808 119.914 -0.196 0.000 2.407 325 V HA -0.175 3.870 4.120 -0.125 0.000 0.248 325 V C 2.749 178.835 176.094 -0.013 0.000 1.055 325 V CA 1.884 64.100 62.300 -0.139 0.000 1.049 325 V CB -1.315 30.354 31.823 -0.257 0.000 0.662 325 V HN 0.624 nan 8.190 nan 0.000 0.455 326 G N -1.089 107.702 108.800 -0.015 0.000 2.402 326 G HA2 -0.289 3.596 3.960 -0.125 0.000 0.216 326 G HA3 -0.289 3.596 3.960 -0.125 0.000 0.216 326 G C 1.568 176.538 174.900 0.117 0.000 1.162 326 G CA 0.854 45.981 45.100 0.046 0.000 0.777 326 G HN 0.484 nan 8.290 nan 0.000 0.539 327 F N 0.875 120.811 119.950 -0.023 0.000 2.134 327 F HA 0.005 4.457 4.527 -0.125 0.000 0.299 327 F C 2.646 178.525 175.800 0.132 0.000 1.097 327 F CA 2.029 60.020 58.000 -0.016 0.000 1.264 327 F CB -0.036 38.645 39.000 -0.531 0.000 1.001 327 F HN 0.154 nan 8.300 nan 0.000 0.479 328 M N -0.519 119.253 119.600 0.285 0.000 2.117 328 M HA -0.186 4.219 4.480 -0.125 0.000 0.262 328 M C 1.774 178.192 176.300 0.196 0.000 1.065 328 M CA 1.620 57.137 55.300 0.361 0.000 1.114 328 M CB -0.299 32.500 32.600 0.330 0.000 1.361 328 M HN 0.219 nan 8.290 nan 0.000 0.408 329 L N 0.668 121.944 121.223 0.089 0.000 2.201 329 L HA -0.010 4.255 4.340 -0.125 0.000 0.212 329 L C 2.672 179.590 176.870 0.080 0.000 1.105 329 L CA 1.863 56.727 54.840 0.040 0.000 0.775 329 L CB -1.597 40.461 42.059 -0.001 0.000 0.913 329 L HN 0.431 nan 8.230 nan 0.000 0.440 330 A N -2.597 120.242 122.820 0.033 0.000 2.021 330 A HA -0.085 4.160 4.320 -0.125 0.000 0.216 330 A C 1.278 179.115 177.584 0.422 0.000 1.163 330 A CA 0.193 52.299 52.037 0.115 0.000 0.676 330 A CB -0.504 18.331 19.000 -0.275 0.000 0.818 330 A HN 0.393 nan 8.150 nan 0.000 0.453 331 H N 0.653 119.876 119.070 0.256 0.000 2.582 331 H HA 0.198 4.679 4.556 -0.125 0.000 0.345 331 H C -1.741 173.722 175.328 0.225 0.000 1.104 331 H CA -1.444 54.731 56.048 0.212 0.000 1.390 331 H CB 1.551 31.330 29.762 0.028 0.000 1.461 331 H HN 0.074 nan 8.280 nan 0.000 0.551 332 P HA -0.141 nan 4.420 nan 0.000 0.226 332 P C 0.216 177.630 177.300 0.190 0.000 1.153 332 P CA 0.631 63.771 63.100 0.066 0.000 0.777 332 P CB -0.192 31.494 31.700 -0.023 0.000 0.794 333 Y N 2.225 122.741 120.300 0.360 0.000 2.544 333 Y HA 0.337 4.812 4.550 -0.125 0.000 0.330 333 Y C 1.163 177.124 175.900 0.102 0.000 1.136 333 Y CA 1.377 59.618 58.100 0.235 0.000 1.417 333 Y CB -0.265 38.357 38.460 0.270 0.000 1.229 333 Y HN 0.304 nan 8.280 nan 0.000 0.532 334 G N 4.613 113.062 108.800 -0.584 0.000 2.829 334 G HA2 -0.282 3.604 3.960 -0.125 0.000 0.628 334 G HA3 -0.282 3.604 3.960 -0.125 0.000 0.628 334 G C -1.466 173.340 174.900 -0.156 0.000 1.412 334 G CA -0.412 44.425 45.100 -0.437 0.000 0.864 334 G HN 0.885 nan 8.290 nan 0.000 0.544 335 F N 1.913 121.736 119.950 -0.212 0.000 2.415 335 F HA 0.668 5.121 4.527 -0.124 0.000 0.348 335 F C 1.169 176.864 175.800 -0.175 0.000 1.119 335 F CA 0.045 57.941 58.000 -0.173 0.000 1.069 335 F CB 1.507 40.411 39.000 -0.160 0.000 1.124 335 F HN 0.843 nan 8.300 nan 0.000 0.472 336 T N 4.283 118.323 114.554 -0.857 0.000 2.845 336 T HA 0.442 4.717 4.350 -0.125 0.000 0.288 336 T C -0.389 174.034 174.700 -0.462 0.000 0.980 336 T CA -0.894 60.892 62.100 -0.525 0.000 1.071 336 T CB 1.395 70.033 68.868 -0.383 0.000 0.941 336 T HN 0.793 nan 8.240 nan 0.000 0.487 337 R N 2.288 122.667 120.500 -0.202 0.000 2.480 337 R HA 0.622 4.887 4.340 -0.125 0.000 0.306 337 R C -1.529 174.774 176.300 0.005 0.000 0.958 337 R CA -0.679 55.363 56.100 -0.097 0.000 0.861 337 R CB 1.470 31.708 30.300 -0.103 0.000 1.171 337 R HN 0.602 nan 8.270 nan 0.000 0.445 338 V N 5.207 125.148 119.914 0.045 0.000 2.612 338 V HA 0.402 4.447 4.120 -0.125 0.000 0.301 338 V C 0.040 176.211 176.094 0.128 0.000 1.046 338 V CA -0.799 61.562 62.300 0.103 0.000 0.946 338 V CB 1.739 33.652 31.823 0.150 0.000 1.003 338 V HN 0.806 nan 8.190 nan 0.000 0.459 339 M N 3.550 123.244 119.600 0.157 0.000 2.367 339 M HA 0.586 4.991 4.480 -0.125 0.000 0.339 339 M C -0.306 176.039 176.300 0.075 0.000 1.177 339 M CA 0.616 56.001 55.300 0.140 0.000 1.068 339 M CB 1.687 34.400 32.600 0.189 0.000 1.602 339 M HN 0.624 nan 8.290 nan 0.000 0.457 340 S N 2.241 117.946 115.700 0.008 0.000 2.594 340 S HA 0.848 5.243 4.470 -0.125 0.000 0.296 340 S C -1.315 173.353 174.600 0.114 0.000 1.124 340 S CA -0.602 57.609 58.200 0.018 0.000 1.011 340 S CB 0.927 64.049 63.200 -0.129 0.000 1.016 340 S HN 0.838 nan 8.310 nan 0.000 0.485 341 S N 2.516 118.282 115.700 0.109 0.000 2.751 341 S HA 0.767 5.162 4.470 -0.125 0.000 0.310 341 S C -1.454 173.288 174.600 0.237 0.000 1.128 341 S CA -0.746 57.543 58.200 0.148 0.000 0.931 341 S CB 0.877 64.032 63.200 -0.074 0.000 1.177 341 S HN 0.769 nan 8.310 nan 0.000 0.530 342 Y N -1.668 118.768 120.300 0.227 0.000 2.549 342 Y HA 0.872 5.347 4.550 -0.125 0.000 0.339 342 Y C 0.003 175.966 175.900 0.104 0.000 1.053 342 Y CA -1.415 56.696 58.100 0.019 0.000 1.105 342 Y CB -0.019 38.294 38.460 -0.244 0.000 1.258 342 Y HN 0.748 nan 8.280 nan 0.000 0.478 343 R N 1.234 121.858 120.500 0.205 0.000 2.500 343 R HA 0.755 5.020 4.340 -0.125 0.000 0.277 343 R C -1.356 175.281 176.300 0.561 0.000 1.026 343 R CA -0.139 56.114 56.100 0.254 0.000 1.058 343 R CB 0.125 30.427 30.300 0.003 0.000 1.078 343 R HN 1.146 nan 8.270 nan 0.000 0.509 344 W N -1.462 120.095 121.300 0.428 0.000 3.018 344 W HA 0.707 5.293 4.660 -0.123 0.000 0.352 344 W C -0.695 175.986 176.519 0.270 0.000 1.230 344 W CA -0.662 56.852 57.345 0.282 0.000 1.162 344 W CB 1.104 30.705 29.460 0.236 0.000 1.483 344 W HN 0.789 nan 8.180 nan 0.000 0.584 345 A N 2.732 125.622 122.820 0.117 0.000 2.279 345 A HA 0.593 4.838 4.320 -0.125 0.000 0.306 345 A C -0.037 177.466 177.584 -0.135 0.000 1.300 345 A CA -0.773 51.229 52.037 -0.058 0.000 0.925 345 A CB 0.016 19.028 19.000 0.020 0.000 1.152 345 A HN 0.583 nan 8.150 nan 0.000 0.544 346 R N 1.954 122.191 120.500 -0.439 0.000 2.539 346 R HA 0.277 4.542 4.340 -0.125 0.000 0.275 346 R C -0.587 175.567 176.300 -0.244 0.000 1.077 346 R CA -0.331 55.534 56.100 -0.393 0.000 1.097 346 R CB 0.546 30.413 30.300 -0.721 0.000 1.018 346 R HN 0.682 nan 8.270 nan 0.000 0.483 347 N N 2.452 121.006 118.700 -0.242 0.000 2.685 347 N HA 0.127 4.792 4.740 -0.125 0.000 0.252 347 N C -1.730 173.717 175.510 -0.104 0.000 1.261 347 N CA -0.355 52.635 53.050 -0.100 0.000 0.768 347 N CB 0.382 38.865 38.487 -0.007 0.000 1.304 347 N HN 0.329 nan 8.380 nan 0.000 0.536 348 F N 1.987 121.952 119.950 0.025 0.000 2.471 348 F HA 0.231 4.683 4.527 -0.125 0.000 0.365 348 F C 0.813 176.639 175.800 0.043 0.000 1.095 348 F CA -0.422 57.605 58.000 0.046 0.000 1.174 348 F CB 0.790 39.799 39.000 0.015 0.000 1.105 348 F HN 0.138 nan 8.300 nan 0.000 0.535 349 V N 1.042 121.091 119.914 0.225 0.000 2.376 349 V HA 0.445 4.490 4.120 -0.125 0.000 0.287 349 V C -0.007 176.174 176.094 0.144 0.000 1.015 349 V CA -1.201 61.188 62.300 0.148 0.000 0.834 349 V CB 1.043 32.927 31.823 0.102 0.000 1.001 349 V HN 0.926 nan 8.190 nan 0.000 0.428 350 N N 3.673 122.444 118.700 0.118 0.000 2.754 350 N HA -0.204 4.461 4.740 -0.125 0.000 0.248 350 N C 1.141 176.724 175.510 0.122 0.000 1.093 350 N CA 0.609 53.714 53.050 0.091 0.000 0.699 350 N CB -1.167 37.362 38.487 0.070 0.000 1.016 350 N HN 1.855 nan 8.380 nan 0.000 0.552 351 G N -0.137 108.765 108.800 0.170 0.000 2.234 351 G HA2 -0.365 3.521 3.960 -0.125 0.000 0.260 351 G HA3 -0.365 3.521 3.960 -0.125 0.000 0.260 351 G C -0.130 175.039 174.900 0.448 0.000 0.987 351 G CA 0.918 46.138 45.100 0.200 0.000 0.625 351 G HN 0.678 nan 8.290 nan 0.000 0.532 352 E N 0.973 121.421 120.200 0.413 0.000 2.179 352 E HA 0.532 4.808 4.350 -0.125 0.000 0.275 352 E C -0.740 176.022 176.600 0.269 0.000 0.945 352 E CA -0.854 55.773 56.400 0.378 0.000 0.792 352 E CB 1.175 30.941 29.700 0.111 0.000 1.125 352 E HN 0.047 nan 8.360 nan 0.000 0.397 353 D N 4.050 124.551 120.400 0.169 0.000 2.352 353 D HA 0.003 4.568 4.640 -0.125 0.000 0.245 353 D C 0.892 177.219 176.300 0.046 0.000 1.224 353 D CA -0.268 53.592 54.000 -0.234 0.000 0.879 353 D CB 1.134 41.722 40.800 -0.354 0.000 1.057 353 D HN 0.364 nan 8.370 nan 0.000 0.491 354 V N 1.792 121.737 119.914 0.052 0.000 3.510 354 V HA 0.068 4.113 4.120 -0.125 0.000 0.270 354 V C 0.672 176.928 176.094 0.269 0.000 1.201 354 V CA 0.604 63.001 62.300 0.162 0.000 1.166 354 V CB -0.492 31.422 31.823 0.151 0.000 0.825 354 V HN 0.319 nan 8.190 nan 0.000 0.484 355 N N 1.693 120.475 118.700 0.136 0.000 2.214 355 N HA 0.050 4.715 4.740 -0.125 0.000 0.214 355 N C 1.095 176.493 175.510 -0.186 0.000 1.132 355 N CA 0.775 53.791 53.050 -0.055 0.000 0.856 355 N CB 0.036 38.526 38.487 0.005 0.000 1.020 355 N HN 0.788 nan 8.380 nan 0.000 0.509 356 D N -0.036 120.416 120.400 0.087 0.000 2.384 356 D HA -0.168 4.397 4.640 -0.125 0.000 0.222 356 D C 1.457 177.914 176.300 0.262 0.000 0.976 356 D CA 0.342 54.401 54.000 0.099 0.000 0.915 356 D CB -0.475 40.557 40.800 0.386 0.000 0.896 356 D HN 0.528 nan 8.370 nan 0.000 0.523 357 W N 0.880 122.368 121.300 0.313 0.000 2.737 357 W HA 0.266 4.851 4.660 -0.125 0.000 0.262 357 W C 0.476 177.101 176.519 0.177 0.000 1.282 357 W CA -0.808 56.730 57.345 0.322 0.000 1.386 357 W CB -0.696 28.934 29.460 0.284 0.000 1.099 357 W HN -0.245 nan 8.180 nan 0.000 0.621 358 I N 2.834 123.010 120.570 -0.656 0.000 2.906 358 I HA -0.040 4.055 4.170 -0.125 0.000 0.302 358 I C 1.547 177.695 176.117 0.053 0.000 1.220 358 I CA 0.932 61.868 61.300 -0.607 0.000 1.441 358 I CB 0.012 37.665 38.000 -0.578 0.000 1.336 358 I HN -0.082 nan 8.210 nan 0.000 0.565 359 G N 7.661 116.481 108.800 0.033 0.000 2.588 359 G HA2 0.370 4.255 3.960 -0.125 0.000 0.278 359 G HA3 0.370 4.255 3.960 -0.125 0.000 0.278 359 G C -2.457 172.189 174.900 -0.424 0.000 1.307 359 G CA -0.910 44.196 45.100 0.011 0.000 1.016 359 G HN 0.419 nan 8.290 nan 0.000 0.503 360 P HA 0.183 nan 4.420 nan 0.000 0.270 360 P C -2.619 174.161 177.300 -0.866 0.000 1.223 360 P CA -1.054 61.232 63.100 -1.355 0.000 0.785 360 P CB -0.057 31.216 31.700 -0.711 0.000 0.923 361 P HA 0.006 nan 4.420 nan 0.000 0.261 361 P C -0.303 176.764 177.300 -0.389 0.000 1.173 361 P CA 0.854 63.560 63.100 -0.656 0.000 0.760 361 P CB -0.170 30.971 31.700 -0.932 0.000 0.783 362 N N 0.664 119.217 118.700 -0.245 0.000 2.823 362 N HA 0.346 5.011 4.740 -0.125 0.000 0.251 362 N C -1.658 173.790 175.510 -0.103 0.000 1.392 362 N CA -1.042 51.916 53.050 -0.152 0.000 0.864 362 N CB 1.063 39.466 38.487 -0.141 0.000 1.481 362 N HN 0.081 nan 8.380 nan 0.000 0.508 363 N N 0.022 118.679 118.700 -0.072 0.000 2.569 363 N HA 0.365 5.031 4.740 -0.125 0.000 0.254 363 N C -1.269 174.216 175.510 -0.041 0.000 1.004 363 N CA -0.678 52.342 53.050 -0.050 0.000 0.904 363 N CB 0.747 39.210 38.487 -0.040 0.000 1.165 363 N HN 0.738 nan 8.380 nan 0.000 0.513 364 N N 1.765 120.444 118.700 -0.035 0.000 2.735 364 N HA -0.214 4.451 4.740 -0.125 0.000 0.248 364 N C 0.886 176.376 175.510 -0.034 0.000 1.083 364 N CA 1.152 54.186 53.050 -0.028 0.000 0.703 364 N CB -0.893 37.581 38.487 -0.022 0.000 1.005 364 N HN 0.959 nan 8.380 nan 0.000 0.550 365 G N -2.493 106.280 108.800 -0.045 0.000 2.199 365 G HA2 -0.281 3.604 3.960 -0.125 0.000 0.254 365 G HA3 -0.281 3.604 3.960 -0.125 0.000 0.254 365 G C 0.108 174.972 174.900 -0.060 0.000 0.982 365 G CA 0.334 45.403 45.100 -0.052 0.000 0.632 365 G HN 1.313 nan 8.290 nan 0.000 0.529 366 V N 0.027 119.907 119.914 -0.056 0.000 2.383 366 V HA 0.727 4.772 4.120 -0.125 0.000 0.275 366 V C 0.955 177.011 176.094 -0.064 0.000 1.036 366 V CA -1.476 60.790 62.300 -0.056 0.000 0.889 366 V CB 1.091 32.888 31.823 -0.042 0.000 0.985 366 V HN 0.342 nan 8.190 nan 0.000 0.459 367 I N 4.796 125.324 120.570 -0.069 0.000 2.741 367 I HA 0.047 4.142 4.170 -0.125 0.000 0.288 367 I C 1.081 177.198 176.117 -0.000 0.000 1.192 367 I CA 0.388 61.659 61.300 -0.047 0.000 1.426 367 I CB 0.204 38.186 38.000 -0.030 0.000 1.367 367 I HN 0.694 nan 8.210 nan 0.000 0.563 368 K N 6.702 127.118 120.400 0.027 0.000 2.355 368 K HA 0.092 4.337 4.320 -0.125 0.000 0.270 368 K C 0.271 176.969 176.600 0.164 0.000 1.003 368 K CA -0.404 55.925 56.287 0.068 0.000 0.957 368 K CB 0.515 33.030 32.500 0.026 0.000 0.939 368 K HN 0.586 nan 8.250 nan 0.000 0.482 369 E N 0.592 120.819 120.200 0.045 0.000 2.392 369 E HA 0.103 4.378 4.350 -0.125 0.000 0.256 369 E C -0.686 175.854 176.600 -0.100 0.000 1.145 369 E CA -0.777 55.579 56.400 -0.073 0.000 0.929 369 E CB 0.553 30.208 29.700 -0.076 0.000 0.998 369 E HN 0.068 nan 8.360 nan 0.000 0.442 370 V N 2.260 121.904 119.914 -0.450 0.000 2.385 370 V HA 0.162 4.207 4.120 -0.125 0.000 0.269 370 V C 0.249 176.194 176.094 -0.248 0.000 1.043 370 V CA -0.292 61.633 62.300 -0.625 0.000 0.906 370 V CB 0.578 31.630 31.823 -1.284 0.000 0.995 370 V HN 0.821 nan 8.190 nan 0.000 0.467 371 T N 4.173 118.680 114.554 -0.079 0.000 2.875 371 T HA 0.674 4.950 4.350 -0.125 0.000 0.284 371 T C -0.505 174.177 174.700 -0.030 0.000 0.995 371 T CA -0.738 61.339 62.100 -0.039 0.000 1.060 371 T CB 1.462 70.331 68.868 0.002 0.000 0.967 371 T HN 0.232 nan 8.240 nan 0.000 0.476 372 I N 2.994 123.550 120.570 -0.024 0.000 2.339 372 I HA 0.341 4.436 4.170 -0.125 0.000 0.290 372 I C 0.293 176.411 176.117 0.002 0.000 0.994 372 I CA -0.963 60.330 61.300 -0.012 0.000 1.191 372 I CB 0.751 38.745 38.000 -0.010 0.000 1.343 372 I HN 0.782 nan 8.210 nan 0.000 0.458 373 N N 3.321 122.026 118.700 0.008 0.000 2.463 373 N HA 0.438 5.103 4.740 -0.125 0.000 0.270 373 N C 1.149 176.667 175.510 0.014 0.000 1.205 373 N CA -0.450 52.607 53.050 0.011 0.000 0.974 373 N CB 1.337 39.833 38.487 0.015 0.000 1.197 373 N HN 0.679 nan 8.380 nan 0.000 0.504 374 A N 0.675 123.503 122.820 0.014 0.000 1.972 374 A HA -0.180 4.065 4.320 -0.125 0.000 0.219 374 A C 1.172 178.767 177.584 0.019 0.000 1.169 374 A CA 1.438 53.485 52.037 0.016 0.000 0.635 374 A CB -0.482 18.525 19.000 0.013 0.000 0.810 374 A HN 0.845 nan 8.150 nan 0.000 0.446 375 D N -0.481 119.929 120.400 0.017 0.000 2.371 375 D HA -0.067 4.498 4.640 -0.125 0.000 0.234 375 D C 0.990 177.307 176.300 0.029 0.000 1.049 375 D CA 1.306 55.317 54.000 0.019 0.000 0.907 375 D CB -1.200 39.607 40.800 0.011 0.000 0.891 375 D HN 0.743 nan 8.370 nan 0.000 0.531 376 T N -3.935 110.636 114.554 0.027 0.000 5.658 376 T HA -0.255 4.020 4.350 -0.125 0.000 0.271 376 T C 0.518 175.221 174.700 0.004 0.000 2.170 376 T CA 1.366 63.479 62.100 0.022 0.000 3.657 376 T CB -2.998 65.901 68.868 0.052 0.000 0.929 376 T HN 0.530 nan 8.240 nan 0.000 1.134 377 T N -1.325 113.242 114.554 0.022 0.000 2.770 377 T HA 0.679 4.954 4.350 -0.125 0.000 0.281 377 T C 0.828 175.544 174.700 0.027 0.000 0.981 377 T CA -0.281 61.843 62.100 0.041 0.000 0.955 377 T CB 1.376 70.276 68.868 0.054 0.000 1.060 377 T HN 0.623 nan 8.240 nan 0.000 0.531 378 c N -0.134 118.498 118.600 0.054 0.000 2.470 378 c HA 0.926 5.421 4.570 -0.125 0.000 0.341 378 c C 1.244 175.380 174.090 0.076 0.000 1.190 378 c CA -0.331 56.034 56.329 0.060 0.000 1.904 378 c CB 1.078 43.649 42.510 0.101 0.000 2.354 378 c HN 1.218 nan 8.230 nan 0.000 0.509 379 G N 0.088 108.935 108.800 0.079 0.000 3.107 379 G HA2 0.482 4.368 3.960 -0.125 0.000 0.232 379 G HA3 0.482 4.368 3.960 -0.125 0.000 0.232 379 G C -0.187 174.773 174.900 0.100 0.000 1.339 379 G CA -0.217 44.923 45.100 0.066 0.000 1.033 379 G HN 0.724 nan 8.290 nan 0.000 0.567 380 N N 0.263 118.980 118.700 0.029 0.000 2.714 380 N HA -0.152 4.513 4.740 -0.125 0.000 0.250 380 N C -0.016 175.329 175.510 -0.275 0.000 1.117 380 N CA 1.349 54.374 53.050 -0.043 0.000 0.719 380 N CB -0.575 37.961 38.487 0.081 0.000 1.081 380 N HN 0.639 nan 8.380 nan 0.000 0.557 381 D N -4.573 115.712 120.400 -0.192 0.000 2.946 381 D HA -0.233 4.332 4.640 -0.125 0.000 0.202 381 D C -0.228 175.915 176.300 -0.262 0.000 1.068 381 D CA 1.240 55.099 54.000 -0.235 0.000 1.011 381 D CB -1.606 39.020 40.800 -0.290 0.000 1.105 381 D HN 0.581 nan 8.370 nan 0.000 0.425 382 W N 0.765 122.041 121.300 -0.041 0.000 2.266 382 W HA 0.337 4.922 4.660 -0.125 0.000 0.317 382 W C 2.051 178.551 176.519 -0.031 0.000 1.310 382 W CA -0.525 56.810 57.345 -0.016 0.000 1.207 382 W CB 0.656 30.050 29.460 -0.110 0.000 1.199 382 W HN -0.132 nan 8.180 nan 0.000 0.544 383 V N -0.094 119.892 119.914 0.119 0.000 2.535 383 V HA -0.106 3.940 4.120 -0.125 0.000 0.246 383 V C 1.037 177.159 176.094 0.047 0.000 1.045 383 V CA 0.160 62.414 62.300 -0.077 0.000 1.058 383 V CB -1.053 30.429 31.823 -0.569 0.000 0.689 383 V HN 0.810 nan 8.190 nan 0.000 0.461 384 c N 1.449 120.134 118.600 0.142 0.000 4.056 384 c HA -0.154 4.342 4.570 -0.125 0.000 0.302 384 c C 1.638 175.584 174.090 -0.241 0.000 1.356 384 c CA 0.910 57.304 56.329 0.109 0.000 2.074 384 c CB -3.025 39.523 42.510 0.063 0.000 1.328 384 c HN 0.807 nan 8.230 nan 0.000 0.684 385 E N 0.398 120.332 120.200 -0.444 0.000 2.209 385 E HA -0.192 4.083 4.350 -0.125 0.000 0.196 385 E C 1.956 178.249 176.600 -0.511 0.000 0.993 385 E CA 1.648 57.364 56.400 -1.140 0.000 0.819 385 E CB -0.143 29.069 29.700 -0.812 0.000 0.745 385 E HN 0.973 nan 8.360 nan 0.000 0.477 386 H N -0.211 118.736 119.070 -0.205 0.000 2.545 386 H HA 0.088 4.570 4.556 -0.124 0.000 0.282 386 H C 1.327 176.757 175.328 0.170 0.000 1.020 386 H CA 0.903 56.981 56.048 0.050 0.000 1.243 386 H CB -0.017 29.717 29.762 -0.047 0.000 1.377 386 H HN 0.078 nan 8.280 nan 0.000 0.581 387 R N -0.604 119.629 120.500 -0.444 0.000 2.312 387 R HA 0.055 4.321 4.340 -0.125 0.000 0.205 387 R C -0.157 176.273 176.300 0.217 0.000 0.904 387 R CA -0.429 55.541 56.100 -0.218 0.000 1.052 387 R CB 0.244 30.265 30.300 -0.464 0.000 1.014 387 R HN 0.108 nan 8.270 nan 0.000 0.503 388 W N 1.986 123.324 121.300 0.063 0.000 2.264 388 W HA 0.079 4.665 4.660 -0.124 0.000 0.331 388 W C 1.588 178.187 176.519 0.133 0.000 1.364 388 W CA -0.926 56.477 57.345 0.097 0.000 1.253 388 W CB 0.007 29.548 29.460 0.135 0.000 1.215 388 W HN 0.088 nan 8.180 nan 0.000 0.561 389 R N 1.764 122.440 120.500 0.293 0.000 2.103 389 R HA -0.254 4.011 4.340 -0.125 0.000 0.242 389 R C 1.275 177.697 176.300 0.203 0.000 1.142 389 R CA 2.297 58.518 56.100 0.201 0.000 0.960 389 R CB 0.094 30.454 30.300 0.101 0.000 0.858 389 R HN 0.449 nan 8.270 nan 0.000 0.439 390 E N 0.212 120.541 120.200 0.215 0.000 2.153 390 E HA -0.115 4.160 4.350 -0.125 0.000 0.194 390 E C 1.889 178.652 176.600 0.273 0.000 0.988 390 E CA 1.404 57.921 56.400 0.196 0.000 0.811 390 E CB -0.039 29.790 29.700 0.215 0.000 0.746 390 E HN 0.466 nan 8.360 nan 0.000 0.466 391 I N -0.079 120.696 120.570 0.342 0.000 2.385 391 I HA -0.101 3.994 4.170 -0.125 0.000 0.244 391 I C 2.552 178.824 176.117 0.259 0.000 1.089 391 I CA 0.332 61.804 61.300 0.286 0.000 1.410 391 I CB -0.176 37.996 38.000 0.286 0.000 1.117 391 I HN 0.006 nan 8.210 nan 0.000 0.429 392 R N 1.422 122.124 120.500 0.338 0.000 2.103 392 R HA -0.222 4.043 4.340 -0.125 0.000 0.242 392 R C 1.766 178.207 176.300 0.236 0.000 1.142 392 R CA 1.946 58.260 56.100 0.357 0.000 0.960 392 R CB -0.323 30.252 30.300 0.459 0.000 0.858 392 R HN 0.349 nan 8.270 nan 0.000 0.439 393 N N -0.244 118.590 118.700 0.223 0.000 2.409 393 N HA -0.062 4.603 4.740 -0.125 0.000 0.179 393 N C 1.501 177.177 175.510 0.277 0.000 1.032 393 N CA 0.845 54.037 53.050 0.237 0.000 0.898 393 N CB -0.026 38.567 38.487 0.178 0.000 0.971 393 N HN 0.210 nan 8.380 nan 0.000 0.441 394 M N 0.189 119.905 119.600 0.194 0.000 2.349 394 M HA 0.028 4.433 4.480 -0.125 0.000 0.266 394 M C 1.950 178.314 176.300 0.108 0.000 1.076 394 M CA 0.564 55.947 55.300 0.138 0.000 1.126 394 M CB -0.726 31.915 32.600 0.069 0.000 1.392 394 M HN 0.019 nan 8.290 nan 0.000 0.440 395 V N -2.876 117.057 119.914 0.030 0.000 2.427 395 V HA -0.187 3.859 4.120 -0.125 0.000 0.248 395 V C 2.155 178.201 176.094 -0.081 0.000 1.051 395 V CA 1.162 63.373 62.300 -0.148 0.000 1.048 395 V CB -1.192 30.320 31.823 -0.519 0.000 0.666 395 V HN 0.547 nan 8.190 nan 0.000 0.456 396 W N 0.420 121.652 121.300 -0.114 0.000 2.418 396 W HA -0.138 4.447 4.660 -0.125 0.000 0.292 396 W C 2.402 178.835 176.519 -0.144 0.000 1.213 396 W CA 1.601 58.881 57.345 -0.108 0.000 1.283 396 W CB -0.354 29.086 29.460 -0.033 0.000 1.119 396 W HN 0.396 nan 8.180 nan 0.000 0.542 397 F N 1.603 121.532 119.950 -0.035 0.000 2.095 397 F HA -0.261 4.191 4.527 -0.125 0.000 0.298 397 F C 2.783 178.467 175.800 -0.193 0.000 1.104 397 F CA 2.688 60.577 58.000 -0.186 0.000 1.232 397 F CB -0.627 38.406 39.000 0.055 0.000 0.987 397 F HN -0.257 nan 8.300 nan 0.000 0.475 398 R N 0.581 121.204 120.500 0.206 0.000 2.096 398 R HA -0.193 4.072 4.340 -0.125 0.000 0.235 398 R C 1.994 178.212 176.300 -0.135 0.000 1.127 398 R CA 2.080 58.222 56.100 0.070 0.000 0.968 398 R CB -0.536 29.764 30.300 0.000 0.000 0.861 398 R HN 0.485 nan 8.270 nan 0.000 0.440 399 N N -0.636 117.904 118.700 -0.267 0.000 2.084 399 N HA -0.161 4.504 4.740 -0.125 0.000 0.190 399 N C 1.741 177.029 175.510 -0.370 0.000 1.030 399 N CA 1.413 54.241 53.050 -0.370 0.000 0.849 399 N CB -0.001 38.119 38.487 -0.613 0.000 1.012 399 N HN 0.005 nan 8.380 nan 0.000 0.423 400 V N 1.329 120.967 119.914 -0.459 0.000 2.392 400 V HA -0.161 3.884 4.120 -0.125 0.000 0.249 400 V C 2.185 178.105 176.094 -0.290 0.000 1.059 400 V CA 1.584 63.653 62.300 -0.385 0.000 1.051 400 V CB -0.450 31.078 31.823 -0.491 0.000 0.658 400 V HN 0.362 nan 8.190 nan 0.000 0.455 401 V N -1.948 117.775 119.914 -0.318 0.000 3.623 401 V HA 0.151 4.196 4.120 -0.125 0.000 0.271 401 V C 0.875 176.902 176.094 -0.111 0.000 1.248 401 V CA 0.080 62.249 62.300 -0.218 0.000 1.156 401 V CB -0.589 31.088 31.823 -0.244 0.000 0.870 401 V HN 0.492 nan 8.190 nan 0.000 0.453 402 D N 1.886 122.216 120.400 -0.118 0.000 2.662 402 D HA 0.232 4.797 4.640 -0.125 0.000 0.237 402 D C 1.472 177.744 176.300 -0.046 0.000 1.154 402 D CA 1.973 55.928 54.000 -0.074 0.000 0.861 402 D CB 0.199 40.944 40.800 -0.091 0.000 1.146 402 D HN 0.707 nan 8.370 nan 0.000 0.518 403 G N 3.700 112.488 108.800 -0.020 0.000 2.268 403 G HA2 -0.256 3.629 3.960 -0.125 0.000 0.240 403 G HA3 -0.256 3.629 3.960 -0.125 0.000 0.240 403 G C 0.307 175.213 174.900 0.011 0.000 1.010 403 G CA 0.112 45.208 45.100 -0.006 0.000 0.618 403 G HN 0.604 nan 8.290 nan 0.000 0.516 404 Q N 2.006 121.812 119.800 0.011 0.000 2.364 404 Q HA 0.316 4.582 4.340 -0.125 0.000 0.267 404 Q C -2.031 174.011 176.000 0.069 0.000 0.999 404 Q CA -0.883 54.939 55.803 0.031 0.000 0.886 404 Q CB 1.095 29.844 28.738 0.018 0.000 1.243 404 Q HN 0.445 nan 8.270 nan 0.000 0.415 405 P HA 0.051 nan 4.420 nan 0.000 0.274 405 P C -0.468 176.947 177.300 0.193 0.000 1.231 405 P CA -0.390 62.786 63.100 0.126 0.000 0.790 405 P CB 0.434 32.200 31.700 0.109 0.000 0.951 406 F N 2.218 122.191 119.950 0.039 0.000 2.602 406 F HA 0.307 4.760 4.527 -0.124 0.000 0.385 406 F C -0.080 175.803 175.800 0.140 0.000 1.063 406 F CA 0.656 58.690 58.000 0.056 0.000 1.233 406 F CB 0.110 39.051 39.000 -0.099 0.000 1.067 406 F HN 0.518 nan 8.300 nan 0.000 0.564 407 A N 4.278 126.998 122.820 -0.166 0.000 2.609 407 A HA 0.457 4.702 4.320 -0.125 0.000 0.291 407 A C -0.102 177.483 177.584 0.001 0.000 1.096 407 A CA -0.655 51.364 52.037 -0.031 0.000 0.684 407 A CB 0.900 19.946 19.000 0.076 0.000 1.282 407 A HN 0.864 nan 8.150 nan 0.000 0.412 408 N N -0.099 118.666 118.700 0.107 0.000 2.725 408 N HA -0.153 4.512 4.740 -0.125 0.000 0.251 408 N C -0.355 175.337 175.510 0.303 0.000 1.031 408 N CA 1.291 54.465 53.050 0.205 0.000 0.720 408 N CB -0.760 37.855 38.487 0.213 0.000 0.930 408 N HN 0.687 nan 8.380 nan 0.000 0.543 409 W N 0.861 122.202 121.300 0.068 0.000 2.190 409 W HA 0.346 4.931 4.660 -0.125 0.000 0.330 409 W C -0.120 176.589 176.519 0.317 0.000 1.299 409 W CA -0.300 57.140 57.345 0.159 0.000 1.215 409 W CB 0.366 29.903 29.460 0.129 0.000 1.147 409 W HN 0.312 nan 8.180 nan 0.000 0.563 410 W N 7.788 128.739 121.300 -0.582 0.000 3.107 410 W HA 0.400 4.985 4.660 -0.125 0.000 0.331 410 W C -1.707 174.433 176.519 -0.632 0.000 1.204 410 W CA -0.697 56.439 57.345 -0.349 0.000 1.184 410 W CB 1.152 30.541 29.460 -0.118 0.000 1.421 410 W HN 0.480 nan 8.180 nan 0.000 0.544 411 D N 1.590 121.207 120.400 -1.306 0.000 2.609 411 D HA 0.227 4.792 4.640 -0.125 0.000 0.239 411 D C -0.374 175.107 176.300 -1.366 0.000 1.229 411 D CA -0.677 52.541 54.000 -1.303 0.000 0.808 411 D CB 1.216 41.806 40.800 -0.349 0.000 1.448 411 D HN 0.307 nan 8.370 nan 0.000 0.433 412 N N 0.581 118.707 118.700 -0.957 0.000 2.276 412 N HA 0.187 4.853 4.740 -0.125 0.000 0.212 412 N C 1.322 176.756 175.510 -0.126 0.000 1.127 412 N CA 0.278 53.088 53.050 -0.401 0.000 0.834 412 N CB 0.295 38.714 38.487 -0.114 0.000 1.014 412 N HN 1.049 nan 8.380 nan 0.000 0.491 413 G N -1.311 107.409 108.800 -0.134 0.000 2.184 413 G HA2 -0.327 3.559 3.960 -0.125 0.000 0.264 413 G HA3 -0.327 3.559 3.960 -0.125 0.000 0.264 413 G C 0.385 175.282 174.900 -0.006 0.000 0.975 413 G CA 0.768 45.860 45.100 -0.013 0.000 0.642 413 G HN 0.655 nan 8.290 nan 0.000 0.536 414 S N -1.199 114.470 115.700 -0.052 0.000 3.697 414 S HA 0.411 4.807 4.470 -0.125 0.000 0.184 414 S C 0.855 175.339 174.600 -0.195 0.000 1.045 414 S CA 0.555 58.711 58.200 -0.074 0.000 1.330 414 S CB 0.240 63.489 63.200 0.081 0.000 1.393 414 S HN 0.215 nan 8.310 nan 0.000 0.855 415 N N 1.330 119.890 118.700 -0.232 0.000 2.238 415 N HA 0.289 4.954 4.740 -0.125 0.000 0.235 415 N C -1.129 174.242 175.510 -0.232 0.000 1.209 415 N CA 0.063 52.952 53.050 -0.268 0.000 0.879 415 N CB 1.080 39.387 38.487 -0.301 0.000 1.136 415 N HN 0.456 nan 8.380 nan 0.000 0.517 416 Q N 0.969 120.645 119.800 -0.206 0.000 2.322 416 Q HA 0.591 4.856 4.340 -0.125 0.000 0.265 416 Q C -0.783 175.085 176.000 -0.220 0.000 0.985 416 Q CA -0.435 55.309 55.803 -0.098 0.000 0.849 416 Q CB 2.765 31.536 28.738 0.056 0.000 1.274 416 Q HN -0.122 nan 8.270 nan 0.000 0.449 417 V N 0.489 120.371 119.914 -0.054 0.000 3.159 417 V HA 0.942 4.987 4.120 -0.125 0.000 0.308 417 V C -1.197 174.896 176.094 -0.001 0.000 1.190 417 V CA -0.852 61.306 62.300 -0.237 0.000 1.037 417 V CB 2.189 33.826 31.823 -0.310 0.000 1.060 417 V HN 0.842 nan 8.190 nan 0.000 0.437 418 A N 2.219 124.912 122.820 -0.211 0.000 2.604 418 A HA 1.030 5.276 4.320 -0.125 0.000 0.295 418 A C -1.499 175.930 177.584 -0.258 0.000 1.067 418 A CA -0.489 51.378 52.037 -0.283 0.000 0.683 418 A CB 1.964 20.798 19.000 -0.277 0.000 1.281 418 A HN 1.860 nan 8.150 nan 0.000 0.407 419 F N -0.996 118.634 119.950 -0.533 0.000 2.741 419 F HA 0.858 5.310 4.527 -0.125 0.000 0.311 419 F C -0.035 175.603 175.800 -0.270 0.000 1.149 419 F CA -0.298 57.543 58.000 -0.266 0.000 0.930 419 F CB 0.807 39.740 39.000 -0.111 0.000 1.312 419 F HN 1.098 nan 8.300 nan 0.000 0.450 420 G N 0.430 109.406 108.800 0.293 0.000 2.788 420 G HA2 0.692 4.577 3.960 -0.125 0.000 0.293 420 G HA3 0.692 4.577 3.960 -0.125 0.000 0.293 420 G C -1.605 173.485 174.900 0.316 0.000 1.305 420 G CA -1.325 43.982 45.100 0.346 0.000 1.005 420 G HN 0.616 nan 8.290 nan 0.000 0.496 421 R N 0.257 120.898 120.500 0.235 0.000 2.407 421 R HA 0.463 4.728 4.340 -0.125 0.000 0.298 421 R C 0.853 177.208 176.300 0.091 0.000 1.166 421 R CA 0.195 56.401 56.100 0.175 0.000 1.006 421 R CB 0.568 30.958 30.300 0.151 0.000 1.145 421 R HN 1.222 nan 8.270 nan 0.000 0.538 422 G N 3.701 112.557 108.800 0.093 0.000 2.652 422 G HA2 -0.443 3.442 3.960 -0.125 0.000 0.318 422 G HA3 -0.443 3.442 3.960 -0.125 0.000 0.318 422 G C 0.385 175.312 174.900 0.045 0.000 1.295 422 G CA 0.811 45.947 45.100 0.060 0.000 0.999 422 G HN 0.680 nan 8.290 nan 0.000 0.548 423 N N 0.789 119.504 118.700 0.024 0.000 2.273 423 N HA 0.200 4.865 4.740 -0.125 0.000 0.231 423 N C 1.360 176.877 175.510 0.013 0.000 1.134 423 N CA 0.259 53.318 53.050 0.015 0.000 0.856 423 N CB 0.449 38.945 38.487 0.016 0.000 1.068 423 N HN 0.693 nan 8.380 nan 0.000 0.510 424 R N -1.170 119.326 120.500 -0.005 0.000 2.394 424 R HA 0.333 4.598 4.340 -0.125 0.000 0.220 424 R C 0.213 176.460 176.300 -0.088 0.000 0.887 424 R CA 0.348 56.429 56.100 -0.031 0.000 1.034 424 R CB 1.133 31.389 30.300 -0.073 0.000 1.179 424 R HN 0.243 nan 8.270 nan 0.000 0.561 425 G N 0.358 109.101 108.800 -0.095 0.000 2.698 425 G HA2 0.520 4.405 3.960 -0.125 0.000 0.293 425 G HA3 0.520 4.405 3.960 -0.125 0.000 0.293 425 G C -2.085 172.927 174.900 0.187 0.000 1.437 425 G CA -0.375 44.643 45.100 -0.138 0.000 0.852 425 G HN 0.003 nan 8.290 nan 0.000 0.499 426 F N 0.229 120.249 119.950 0.116 0.000 2.641 426 F HA 0.811 5.263 4.527 -0.124 0.000 0.308 426 F C -1.372 174.398 175.800 -0.050 0.000 1.105 426 F CA -1.079 56.920 58.000 -0.001 0.000 0.964 426 F CB 2.025 40.974 39.000 -0.085 0.000 1.294 426 F HN 0.546 nan 8.300 nan 0.000 0.442 427 I N 5.259 125.209 120.570 -1.033 0.000 2.722 427 I HA 0.734 4.830 4.170 -0.125 0.000 0.295 427 I C -2.071 173.372 176.117 -1.123 0.000 1.161 427 I CA -0.875 59.875 61.300 -0.918 0.000 1.032 427 I CB 2.042 39.520 38.000 -0.870 0.000 1.244 427 I HN 0.523 nan 8.210 nan 0.000 0.421 428 V N 7.395 126.761 119.914 -0.913 0.000 2.623 428 V HA 0.598 4.643 4.120 -0.125 0.000 0.304 428 V C -1.688 174.079 176.094 -0.546 0.000 1.054 428 V CA -0.241 61.639 62.300 -0.699 0.000 0.882 428 V CB 1.845 33.149 31.823 -0.865 0.000 1.002 428 V HN 0.578 nan 8.190 nan 0.000 0.424 429 F N 4.915 124.782 119.950 -0.139 0.000 2.520 429 F HA 0.580 5.032 4.527 -0.125 0.000 0.322 429 F C 0.190 175.961 175.800 -0.049 0.000 1.103 429 F CA -0.629 57.337 58.000 -0.057 0.000 0.926 429 F CB 1.976 40.913 39.000 -0.105 0.000 1.154 429 F HN 0.524 nan 8.300 nan 0.000 0.453 430 N N 2.096 120.878 118.700 0.137 0.000 2.626 430 N HA 0.173 4.839 4.740 -0.125 0.000 0.242 430 N C -0.644 174.842 175.510 -0.040 0.000 1.005 430 N CA -0.202 52.861 53.050 0.021 0.000 0.905 430 N CB 0.380 38.867 38.487 -0.000 0.000 1.128 430 N HN 0.520 nan 8.380 nan 0.000 0.512 431 N N 1.992 120.621 118.700 -0.118 0.000 2.273 431 N HA 0.156 4.821 4.740 -0.125 0.000 0.231 431 N C -1.027 174.320 175.510 -0.273 0.000 1.134 431 N CA -0.149 52.800 53.050 -0.168 0.000 0.856 431 N CB 0.274 38.647 38.487 -0.190 0.000 1.068 431 N HN 0.509 nan 8.380 nan 0.000 0.510 432 D N -0.618 119.531 120.400 -0.419 0.000 2.387 432 D HA 0.167 4.733 4.640 -0.125 0.000 0.255 432 D C -0.389 175.588 176.300 -0.539 0.000 1.081 432 D CA -0.182 53.387 54.000 -0.719 0.000 0.994 432 D CB 0.969 40.845 40.800 -1.540 0.000 1.127 432 D HN 0.063 nan 8.370 nan 0.000 0.513 433 D N 0.990 121.130 120.400 -0.435 0.000 2.881 433 D HA 0.188 4.753 4.640 -0.125 0.000 0.240 433 D C -0.271 176.153 176.300 0.206 0.000 1.249 433 D CA -0.108 53.868 54.000 -0.040 0.000 0.839 433 D CB -0.213 40.648 40.800 0.102 0.000 1.042 433 D HN 0.285 nan 8.370 nan 0.000 0.475 434 W N -1.185 120.133 121.300 0.031 0.000 2.989 434 W HA 0.324 4.909 4.660 -0.124 0.000 0.344 434 W C -0.810 175.736 176.519 0.045 0.000 1.233 434 W CA -0.979 56.387 57.345 0.035 0.000 1.187 434 W CB 0.303 29.783 29.460 0.033 0.000 1.443 434 W HN -0.398 nan 8.180 nan 0.000 0.573 435 Q N 1.969 121.977 119.800 0.346 0.000 2.364 435 Q HA 0.253 4.518 4.340 -0.125 0.000 0.267 435 Q C -0.860 175.288 176.000 0.247 0.000 0.999 435 Q CA -0.311 55.622 55.803 0.216 0.000 0.886 435 Q CB 1.397 30.240 28.738 0.174 0.000 1.243 435 Q HN 0.745 nan 8.270 nan 0.000 0.415 436 L N 1.970 123.283 121.223 0.148 0.000 2.282 436 L HA 0.337 4.603 4.340 -0.125 0.000 0.288 436 L C -0.721 176.236 176.870 0.146 0.000 1.033 436 L CA 0.021 54.962 54.840 0.170 0.000 0.807 436 L CB 1.339 43.472 42.059 0.124 0.000 1.209 436 L HN 0.452 nan 8.230 nan 0.000 0.423 437 S N 3.151 118.944 115.700 0.154 0.000 2.571 437 S HA 0.663 5.058 4.470 -0.125 0.000 0.238 437 S C -1.301 173.342 174.600 0.072 0.000 1.153 437 S CA -0.369 57.891 58.200 0.100 0.000 1.141 437 S CB 0.797 64.053 63.200 0.094 0.000 1.133 437 S HN 0.729 nan 8.310 nan 0.000 0.464 438 S N 2.052 117.763 115.700 0.018 0.000 2.550 438 S HA 0.556 4.951 4.470 -0.125 0.000 0.270 438 S C -1.065 173.488 174.600 -0.079 0.000 1.145 438 S CA -0.771 57.386 58.200 -0.072 0.000 0.852 438 S CB 2.062 65.087 63.200 -0.291 0.000 1.119 438 S HN 0.520 nan 8.310 nan 0.000 0.465 439 T N 2.726 117.217 114.554 -0.105 0.000 2.756 439 T HA 0.628 4.904 4.350 -0.125 0.000 0.290 439 T C -1.013 173.605 174.700 -0.137 0.000 0.985 439 T CA -0.358 61.686 62.100 -0.092 0.000 0.955 439 T CB 0.070 68.889 68.868 -0.082 0.000 0.930 439 T HN 0.226 nan 8.240 nan 0.000 0.451 440 L N 2.891 124.065 121.223 -0.081 0.000 2.354 440 L HA 0.567 4.833 4.340 -0.125 0.000 0.269 440 L C 0.035 176.809 176.870 -0.160 0.000 1.005 440 L CA -1.031 53.722 54.840 -0.146 0.000 0.819 440 L CB 1.606 43.583 42.059 -0.136 0.000 1.311 440 L HN 0.436 nan 8.230 nan 0.000 0.423 441 Q N 0.343 120.040 119.800 -0.172 0.000 2.293 441 Q HA 0.236 4.501 4.340 -0.125 0.000 0.263 441 Q C 0.786 176.479 176.000 -0.512 0.000 1.002 441 Q CA 0.661 56.330 55.803 -0.224 0.000 0.910 441 Q CB 1.096 29.773 28.738 -0.102 0.000 1.185 441 Q HN 0.779 nan 8.270 nan 0.000 0.401 442 T N 0.443 114.591 114.554 -0.675 0.000 3.037 442 T HA 0.260 4.535 4.350 -0.125 0.000 0.251 442 T C 1.299 175.663 174.700 -0.560 0.000 1.079 442 T CA 0.449 61.811 62.100 -1.229 0.000 1.067 442 T CB -0.081 68.241 68.868 -0.910 0.000 0.948 442 T HN 1.030 nan 8.240 nan 0.000 0.496 443 G N 0.970 109.598 108.800 -0.286 0.000 2.179 443 G HA2 -0.178 3.708 3.960 -0.125 0.000 0.260 443 G HA3 -0.178 3.708 3.960 -0.125 0.000 0.260 443 G C -0.211 174.632 174.900 -0.095 0.000 0.977 443 G CA 0.278 45.304 45.100 -0.123 0.000 0.641 443 G HN 0.556 nan 8.290 nan 0.000 0.533 444 L N 1.002 122.135 121.223 -0.151 0.000 2.375 444 L HA 0.661 4.927 4.340 -0.125 0.000 0.268 444 L C -1.723 175.136 176.870 -0.018 0.000 1.058 444 L CA -2.518 52.266 54.840 -0.093 0.000 0.803 444 L CB 0.745 42.654 42.059 -0.251 0.000 1.212 444 L HN -0.152 nan 8.230 nan 0.000 0.451 445 P HA 0.172 nan 4.420 nan 0.000 0.269 445 P C -0.154 177.232 177.300 0.143 0.000 1.215 445 P CA -0.341 62.812 63.100 0.089 0.000 0.780 445 P CB 0.421 32.181 31.700 0.099 0.000 0.898 446 G N 0.791 109.636 108.800 0.075 0.000 2.491 446 G HA2 0.455 4.340 3.960 -0.125 0.000 0.238 446 G HA3 0.455 4.340 3.960 -0.125 0.000 0.238 446 G C 0.146 175.099 174.900 0.088 0.000 1.277 446 G CA 0.478 45.624 45.100 0.077 0.000 0.851 446 G HN 0.784 nan 8.290 nan 0.000 0.573 447 G N -0.732 108.124 108.800 0.095 0.000 2.341 447 G HA2 0.434 4.319 3.960 -0.125 0.000 0.293 447 G HA3 0.434 4.319 3.960 -0.125 0.000 0.293 447 G C -0.791 174.104 174.900 -0.008 0.000 1.298 447 G CA -0.484 44.597 45.100 -0.032 0.000 0.868 447 G HN 0.777 nan 8.290 nan 0.000 0.540 448 T N 0.999 115.467 114.554 -0.143 0.000 2.744 448 T HA 0.613 4.888 4.350 -0.125 0.000 0.291 448 T C -1.106 173.482 174.700 -0.188 0.000 0.957 448 T CA 0.246 62.297 62.100 -0.081 0.000 1.002 448 T CB 0.554 69.368 68.868 -0.090 0.000 0.919 448 T HN 0.359 nan 8.240 nan 0.000 0.468 449 Y N 0.752 121.013 120.300 -0.065 0.000 2.393 449 Y HA 0.387 4.862 4.550 -0.125 0.000 0.341 449 Y C 0.474 176.331 175.900 -0.071 0.000 0.988 449 Y CA -1.082 56.979 58.100 -0.065 0.000 1.078 449 Y CB 1.095 39.528 38.460 -0.045 0.000 1.203 449 Y HN 0.582 nan 8.280 nan 0.000 0.453 450 c N 2.368 120.989 118.600 0.035 0.000 2.514 450 c HA 0.111 4.606 4.570 -0.125 0.000 0.392 450 c C 0.389 174.480 174.090 0.003 0.000 1.294 450 c CA -0.713 55.613 56.329 -0.006 0.000 1.957 450 c CB -0.540 41.940 42.510 -0.049 0.000 2.541 450 c HN 0.745 nan 8.230 nan 0.000 0.569 451 D N 1.733 122.130 120.400 -0.005 0.000 2.371 451 D HA 0.139 4.704 4.640 -0.125 0.000 0.256 451 D C 0.987 177.258 176.300 -0.048 0.000 1.193 451 D CA -0.265 53.723 54.000 -0.020 0.000 0.881 451 D CB 0.943 41.720 40.800 -0.039 0.000 1.143 451 D HN 0.447 nan 8.370 nan 0.000 0.473 452 V N 2.585 122.479 119.914 -0.033 0.000 3.573 452 V HA 0.016 4.061 4.120 -0.125 0.000 0.270 452 V C 1.508 177.574 176.094 -0.047 0.000 1.221 452 V CA 0.257 62.552 62.300 -0.009 0.000 1.163 452 V CB -0.603 31.276 31.823 0.095 0.000 0.847 452 V HN 0.506 nan 8.190 nan 0.000 0.468 453 I N 2.263 122.741 120.570 -0.153 0.000 2.400 453 I HA -0.019 4.076 4.170 -0.125 0.000 0.248 453 I C 2.622 178.619 176.117 -0.201 0.000 1.109 453 I CA 1.947 63.079 61.300 -0.279 0.000 1.425 453 I CB -0.998 36.601 38.000 -0.669 0.000 1.094 453 I HN 0.618 nan 8.210 nan 0.000 0.425 454 S N -0.583 115.017 115.700 -0.166 0.000 2.524 454 S HA 0.399 4.794 4.470 -0.125 0.000 0.216 454 S C 0.938 175.495 174.600 -0.072 0.000 0.987 454 S CA 0.283 58.414 58.200 -0.115 0.000 0.909 454 S CB 0.263 63.400 63.200 -0.105 0.000 0.781 454 S HN 0.422 nan 8.310 nan 0.000 0.521 455 G N -0.243 108.521 108.800 -0.060 0.000 2.570 455 G HA2 0.517 4.402 3.960 -0.125 0.000 0.310 455 G HA3 0.517 4.402 3.960 -0.125 0.000 0.310 455 G C -2.420 172.457 174.900 -0.038 0.000 1.266 455 G CA -0.650 44.425 45.100 -0.043 0.000 0.825 455 G HN 0.183 nan 8.290 nan 0.000 0.483 456 D N -0.318 120.057 120.400 -0.042 0.000 2.596 456 D HA 0.334 4.899 4.640 -0.125 0.000 0.234 456 D C -0.928 175.334 176.300 -0.063 0.000 1.181 456 D CA -0.589 53.379 54.000 -0.054 0.000 0.856 456 D CB 2.947 43.714 40.800 -0.056 0.000 1.498 456 D HN 0.441 nan 8.370 nan 0.000 0.446 457 K N 0.922 121.274 120.400 -0.080 0.000 2.258 457 K HA 0.374 4.620 4.320 -0.125 0.000 0.284 457 K C -0.727 175.827 176.600 -0.076 0.000 1.051 457 K CA -0.491 55.749 56.287 -0.078 0.000 0.923 457 K CB 0.760 33.208 32.500 -0.087 0.000 1.046 457 K HN 0.270 nan 8.250 nan 0.000 0.474 458 V N 2.301 122.178 119.914 -0.062 0.000 2.380 458 V HA 0.670 4.716 4.120 -0.125 0.000 0.286 458 V C 0.400 176.465 176.094 -0.049 0.000 1.015 458 V CA 0.128 62.395 62.300 -0.055 0.000 0.834 458 V CB 0.264 32.060 31.823 -0.045 0.000 1.009 458 V HN 1.101 nan 8.190 nan 0.000 0.428 459 G N 5.204 113.975 108.800 -0.048 0.000 2.574 459 G HA2 -0.340 3.545 3.960 -0.125 0.000 0.286 459 G HA3 -0.340 3.545 3.960 -0.125 0.000 0.286 459 G C 0.416 175.288 174.900 -0.047 0.000 1.212 459 G CA 0.618 45.693 45.100 -0.041 0.000 0.979 459 G HN 1.963 nan 8.290 nan 0.000 0.557 460 N N 0.942 119.615 118.700 -0.045 0.000 3.131 460 N HA 0.416 5.081 4.740 -0.125 0.000 0.312 460 N C 0.002 175.481 175.510 -0.052 0.000 1.433 460 N CA 0.847 53.866 53.050 -0.052 0.000 1.141 460 N CB 0.108 38.566 38.487 -0.049 0.000 1.431 460 N HN 1.494 nan 8.380 nan 0.000 0.523 461 S N -0.786 114.882 115.700 -0.053 0.000 2.596 461 S HA 0.600 4.995 4.470 -0.125 0.000 0.270 461 S C -1.162 173.406 174.600 -0.053 0.000 1.155 461 S CA -0.701 57.469 58.200 -0.050 0.000 0.827 461 S CB 1.215 64.391 63.200 -0.041 0.000 1.130 461 S HN 0.244 nan 8.310 nan 0.000 0.467 462 c N 1.676 120.247 118.600 -0.049 0.000 2.456 462 c HA 0.745 5.240 4.570 -0.125 0.000 0.325 462 c C 1.924 175.988 174.090 -0.042 0.000 1.217 462 c CA 0.067 56.367 56.329 -0.048 0.000 1.687 462 c CB 1.167 43.650 42.510 -0.046 0.000 2.270 462 c HN 1.094 nan 8.230 nan 0.000 0.499 463 T N -0.936 113.594 114.554 -0.041 0.000 3.081 463 T HA 0.315 4.590 4.350 -0.125 0.000 0.250 463 T C 0.777 175.455 174.700 -0.036 0.000 1.100 463 T CA 0.682 62.761 62.100 -0.036 0.000 1.038 463 T CB 0.160 69.009 68.868 -0.032 0.000 0.962 463 T HN 0.874 nan 8.240 nan 0.000 0.516 464 G N 1.051 109.826 108.800 -0.040 0.000 3.252 464 G HA2 0.617 4.502 3.960 -0.125 0.000 0.181 464 G HA3 0.617 4.502 3.960 -0.125 0.000 0.181 464 G C -0.009 174.866 174.900 -0.042 0.000 1.187 464 G CA -0.477 44.597 45.100 -0.043 0.000 0.886 464 G HN 0.574 nan 8.290 nan 0.000 0.615 465 I N 0.032 120.575 120.570 -0.044 0.000 2.815 465 I HA 0.516 4.611 4.170 -0.125 0.000 0.291 465 I C 0.419 176.517 176.117 -0.031 0.000 1.209 465 I CA 0.008 61.285 61.300 -0.038 0.000 1.431 465 I CB -0.609 37.368 38.000 -0.038 0.000 1.351 465 I HN 0.445 nan 8.210 nan 0.000 0.585 466 K N 4.637 125.016 120.400 -0.034 0.000 2.206 466 K HA 0.751 4.996 4.320 -0.125 0.000 0.264 466 K C -1.305 175.271 176.600 -0.041 0.000 0.967 466 K CA -0.517 55.753 56.287 -0.029 0.000 0.844 466 K CB 2.150 34.627 32.500 -0.038 0.000 1.099 466 K HN 0.623 nan 8.250 nan 0.000 0.441 467 V N 2.795 122.698 119.914 -0.018 0.000 2.417 467 V HA 0.341 4.387 4.120 -0.125 0.000 0.291 467 V C -0.330 175.735 176.094 -0.047 0.000 1.024 467 V CA -0.673 61.574 62.300 -0.088 0.000 0.861 467 V CB 1.099 32.884 31.823 -0.064 0.000 0.985 467 V HN 0.779 nan 8.190 nan 0.000 0.436 468 Y N 3.689 123.916 120.300 -0.122 0.000 2.385 468 Y HA 0.702 5.177 4.550 -0.125 0.000 0.341 468 Y C -0.095 175.746 175.900 -0.098 0.000 0.965 468 Y CA -0.965 57.093 58.100 -0.071 0.000 1.180 468 Y CB 1.502 39.908 38.460 -0.089 0.000 1.139 468 Y HN 0.644 nan 8.280 nan 0.000 0.502 469 V N 4.367 124.278 119.914 -0.005 0.000 2.407 469 V HA 0.481 4.526 4.120 -0.125 0.000 0.278 469 V C 0.389 176.467 176.094 -0.027 0.000 1.037 469 V CA -0.568 61.704 62.300 -0.046 0.000 0.900 469 V CB 0.966 32.786 31.823 -0.005 0.000 0.983 469 V HN 1.069 nan 8.190 nan 0.000 0.459 470 S N 4.025 119.685 115.700 -0.066 0.000 2.608 470 S HA 0.108 4.503 4.470 -0.125 0.000 0.261 470 S C 1.526 176.106 174.600 -0.033 0.000 1.314 470 S CA 0.156 58.325 58.200 -0.050 0.000 0.992 470 S CB 1.326 64.488 63.200 -0.063 0.000 0.935 470 S HN 1.168 nan 8.310 nan 0.000 0.564 471 S N 0.732 116.416 115.700 -0.027 0.000 2.469 471 S HA -0.158 4.237 4.470 -0.125 0.000 0.238 471 S C 0.889 175.475 174.600 -0.023 0.000 0.998 471 S CA 1.321 59.510 58.200 -0.019 0.000 0.957 471 S CB -0.509 62.680 63.200 -0.018 0.000 0.764 471 S HN 0.823 nan 8.310 nan 0.000 0.514 472 D N -0.300 120.080 120.400 -0.034 0.000 2.340 472 D HA 0.319 4.884 4.640 -0.125 0.000 0.217 472 D C 1.370 177.637 176.300 -0.055 0.000 1.081 472 D CA 0.437 54.415 54.000 -0.037 0.000 0.842 472 D CB -0.386 40.392 40.800 -0.035 0.000 0.934 472 D HN 0.513 nan 8.370 nan 0.000 0.511 473 G N 0.228 108.989 108.800 -0.066 0.000 2.217 473 G HA2 -0.272 3.613 3.960 -0.125 0.000 0.246 473 G HA3 -0.272 3.613 3.960 -0.125 0.000 0.246 473 G C 0.536 175.343 174.900 -0.155 0.000 0.990 473 G CA 0.423 45.459 45.100 -0.106 0.000 0.627 473 G HN 0.796 nan 8.290 nan 0.000 0.522 474 T N -1.153 113.324 114.554 -0.128 0.000 2.913 474 T HA 0.841 5.116 4.350 -0.125 0.000 0.287 474 T C 0.016 174.614 174.700 -0.169 0.000 1.008 474 T CA 0.638 62.651 62.100 -0.146 0.000 1.067 474 T CB 2.205 71.008 68.868 -0.107 0.000 0.996 474 T HN 1.922 nan 8.240 nan 0.000 0.513 475 A N 1.754 124.451 122.820 -0.204 0.000 2.520 475 A HA 0.643 4.888 4.320 -0.125 0.000 0.298 475 A C -0.723 176.605 177.584 -0.428 0.000 1.051 475 A CA -0.991 50.834 52.037 -0.352 0.000 0.690 475 A CB 1.946 20.628 19.000 -0.531 0.000 1.281 475 A HN 0.879 nan 8.150 nan 0.000 0.402 476 Q N 0.909 120.448 119.800 -0.435 0.000 2.267 476 Q HA 0.671 4.936 4.340 -0.125 0.000 0.255 476 Q C -1.890 173.785 176.000 -0.542 0.000 0.923 476 Q CA 0.323 55.932 55.803 -0.322 0.000 0.925 476 Q CB 0.267 28.894 28.738 -0.186 0.000 1.195 476 Q HN 0.440 nan 8.270 nan 0.000 0.417 477 F N 1.668 121.560 119.950 -0.096 0.000 2.495 477 F HA 0.554 5.006 4.527 -0.124 0.000 0.327 477 F C -0.035 175.730 175.800 -0.058 0.000 1.103 477 F CA -0.687 57.267 58.000 -0.077 0.000 0.949 477 F CB 2.478 41.423 39.000 -0.091 0.000 1.142 477 F HN 0.510 nan 8.300 nan 0.000 0.457 478 S N 4.604 120.373 115.700 0.116 0.000 2.789 478 S HA 0.726 5.121 4.470 -0.125 0.000 0.286 478 S C -1.107 173.537 174.600 0.072 0.000 1.153 478 S CA -0.357 57.887 58.200 0.074 0.000 1.084 478 S CB 0.102 63.319 63.200 0.028 0.000 1.036 478 S HN 0.513 nan 8.310 nan 0.000 0.484 479 I N 3.335 123.950 120.570 0.076 0.000 2.468 479 I HA 0.321 4.416 4.170 -0.125 0.000 0.285 479 I C 0.218 176.364 176.117 0.048 0.000 1.039 479 I CA -0.596 60.735 61.300 0.052 0.000 1.074 479 I CB 2.050 40.077 38.000 0.045 0.000 1.228 479 I HN 0.518 nan 8.210 nan 0.000 0.436 480 S N 4.338 120.061 115.700 0.037 0.000 2.576 480 S HA 0.085 4.480 4.470 -0.125 0.000 0.276 480 S C 1.430 176.046 174.600 0.027 0.000 1.339 480 S CA -0.570 57.654 58.200 0.039 0.000 1.039 480 S CB 0.544 63.763 63.200 0.032 0.000 0.902 480 S HN 0.752 nan 8.310 nan 0.000 0.516 481 N N 2.529 121.243 118.700 0.023 0.000 2.520 481 N HA -0.097 4.568 4.740 -0.125 0.000 0.185 481 N C 0.916 176.433 175.510 0.012 0.000 1.068 481 N CA 0.979 54.027 53.050 -0.002 0.000 0.911 481 N CB -0.397 38.077 38.487 -0.022 0.000 0.961 481 N HN 0.522 nan 8.380 nan 0.000 0.446 482 S N -1.557 114.156 115.700 0.021 0.000 2.602 482 S HA 0.581 4.977 4.470 -0.125 0.000 0.240 482 S C 0.671 175.280 174.600 0.014 0.000 0.992 482 S CA -0.600 57.611 58.200 0.019 0.000 0.971 482 S CB 0.063 63.276 63.200 0.022 0.000 0.855 482 S HN 0.482 nan 8.310 nan 0.000 0.481 483 A N 2.455 125.283 122.820 0.013 0.000 2.386 483 A HA 0.328 4.573 4.320 -0.125 0.000 0.246 483 A C 1.655 179.239 177.584 -0.001 0.000 1.089 483 A CA 0.140 52.179 52.037 0.002 0.000 0.790 483 A CB 0.135 19.134 19.000 -0.002 0.000 1.042 483 A HN 0.537 nan 8.150 nan 0.000 0.497 484 E N 0.524 120.713 120.200 -0.019 0.000 2.049 484 E HA -0.204 4.071 4.350 -0.125 0.000 0.198 484 E C -0.681 175.911 176.600 -0.013 0.000 1.007 484 E CA 1.731 58.115 56.400 -0.027 0.000 0.809 484 E CB -0.146 29.524 29.700 -0.050 0.000 0.749 484 E HN 0.630 nan 8.360 nan 0.000 0.450 485 D N 1.141 121.524 120.400 -0.029 0.000 2.696 485 D HA 0.207 4.772 4.640 -0.125 0.000 0.251 485 D C -2.303 174.017 176.300 0.034 0.000 1.188 485 D CA -1.634 52.376 54.000 0.015 0.000 0.876 485 D CB 2.140 42.843 40.800 -0.160 0.000 1.334 485 D HN 0.110 nan 8.370 nan 0.000 0.540 486 P HA 0.136 nan 4.420 nan 0.000 0.243 486 P C -0.764 176.667 177.300 0.219 0.000 1.668 486 P CA -0.143 63.040 63.100 0.137 0.000 0.898 486 P CB -0.748 31.016 31.700 0.107 0.000 1.637 487 F N -1.693 118.183 119.950 -0.123 0.000 2.668 487 F HA 0.700 5.152 4.527 -0.125 0.000 0.309 487 F C -1.655 173.967 175.800 -0.296 0.000 1.117 487 F CA -1.677 56.134 58.000 -0.315 0.000 0.951 487 F CB 1.183 39.834 39.000 -0.582 0.000 1.323 487 F HN -0.346 nan 8.300 nan 0.000 0.451 488 I N 2.113 122.490 120.570 -0.323 0.000 2.647 488 I HA 0.778 4.873 4.170 -0.125 0.000 0.295 488 I C -0.995 174.953 176.117 -0.282 0.000 1.078 488 I CA -1.100 60.031 61.300 -0.282 0.000 1.048 488 I CB 2.211 40.176 38.000 -0.058 0.000 1.239 488 I HN 1.000 nan 8.210 nan 0.000 0.421 489 A N 7.276 129.985 122.820 -0.185 0.000 2.422 489 A HA 0.919 5.164 4.320 -0.125 0.000 0.302 489 A C -0.993 176.654 177.584 0.106 0.000 1.041 489 A CA -0.480 51.513 52.037 -0.074 0.000 0.708 489 A CB 1.434 20.341 19.000 -0.154 0.000 1.257 489 A HN 0.683 nan 8.150 nan 0.000 0.414 490 I N -0.236 120.468 120.570 0.223 0.000 2.865 490 I HA 0.938 5.033 4.170 -0.125 0.000 0.302 490 I C -0.670 175.563 176.117 0.194 0.000 1.140 490 I CA -0.993 60.390 61.300 0.138 0.000 1.021 490 I CB 2.458 40.479 38.000 0.034 0.000 1.233 490 I HN 0.967 nan 8.210 nan 0.000 0.427 491 H N 2.317 121.510 119.070 0.204 0.000 2.960 491 H HA 0.727 5.208 4.556 -0.124 0.000 0.323 491 H C 0.313 175.779 175.328 0.230 0.000 1.326 491 H CA -0.389 55.699 56.048 0.068 0.000 1.124 491 H CB 1.113 30.783 29.762 -0.153 0.000 1.853 491 H HN 0.652 nan 8.280 nan 0.000 0.536 492 A N 0.004 123.040 122.820 0.359 0.000 1.986 492 A HA -0.192 4.053 4.320 -0.125 0.000 0.220 492 A C 1.433 179.181 177.584 0.273 0.000 1.171 492 A CA 1.983 54.199 52.037 0.298 0.000 0.640 492 A CB -0.808 18.289 19.000 0.161 0.000 0.811 492 A HN 0.785 nan 8.150 nan 0.000 0.451 493 E N -0.265 120.225 120.200 0.483 0.000 2.479 493 E HA 0.005 4.281 4.350 -0.125 0.000 0.193 493 E C 1.297 177.998 176.600 0.168 0.000 1.049 493 E CA 0.539 57.154 56.400 0.358 0.000 0.870 493 E CB 0.062 30.076 29.700 0.523 0.000 0.944 493 E HN 0.730 nan 8.360 nan 0.000 0.492 494 S N 0.229 115.900 115.700 -0.049 0.000 2.554 494 S HA 0.109 4.505 4.470 -0.125 0.000 0.226 494 S C 0.538 175.058 174.600 -0.133 0.000 0.980 494 S CA -0.456 57.639 58.200 -0.174 0.000 0.939 494 S CB 0.118 63.085 63.200 -0.388 0.000 0.832 494 S HN -0.034 nan 8.310 nan 0.000 0.486 495 K N 1.334 121.609 120.400 -0.209 0.000 2.322 495 K HA 0.360 4.605 4.320 -0.125 0.000 0.283 495 K C -0.546 175.870 176.600 -0.305 0.000 1.042 495 K CA -0.625 55.336 56.287 -0.543 0.000 0.958 495 K CB 0.379 32.432 32.500 -0.745 0.000 0.984 495 K HN 0.143 nan 8.250 nan 0.000 0.473 496 L N 0.000 121.048 121.223 -0.292 0.000 2.949 496 L HA 0.000 4.265 4.340 -0.125 0.000 0.249 496 L CA 0.000 54.734 54.840 -0.177 0.000 0.813 496 L CB 0.000 41.975 42.059 -0.140 0.000 0.961 496 L HN 0.000 nan 8.230 nan 0.000 0.502