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 3oew_1_A DATA FIRST_RESID 3 DATA SEQUENCE GLLDGKRILV SGIITDSSIA FHIARVAQEQ GAQLVLTGFD RLRLIQRITD DATA SEQUENCE RLPAKAPLLE LDVQNEEHLA SLAGRVTEAI GAGNKLDGVV HSIGFMPQTG DATA SEQUENCE MGINPFFDAP YADVSKGIHI SAYSYASMAK ALLPIMNPGG SIVGMDFDPS DATA SEQUENCE RAMPAYNWMT VAKSALESVN RFVAREAGKY GVRSNLVAAG PIRTLAMSAI DATA SEQUENCE VGGALGEEAG AQIQLLEEGW DQRAPIGWNM KDATPVAKTV CALLSDWLPA DATA SEQUENCE TTGDIIYADG GAHTQLL 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 3 G C 0.000 174.941 174.900 0.068 0.000 0.946 3 G CA 0.000 45.125 45.100 0.042 0.000 0.502 4 L N 0.901 122.167 121.223 0.072 0.000 2.083 4 L HA 0.234 4.575 4.340 0.001 0.000 0.209 4 L C 1.711 178.658 176.870 0.128 0.000 1.083 4 L CA 1.846 56.757 54.840 0.118 0.000 0.752 4 L CB -0.219 41.898 42.059 0.096 0.000 0.899 4 L HN 0.509 nan 8.230 nan 0.000 0.433 5 L N -0.512 120.760 121.223 0.081 0.000 3.017 5 L HA 0.231 4.571 4.340 0.001 0.000 0.255 5 L C -0.301 176.596 176.870 0.044 0.000 1.247 5 L CA -0.569 54.309 54.840 0.063 0.000 1.038 5 L CB -0.300 41.788 42.059 0.048 0.000 1.380 5 L HN -0.008 nan 8.230 nan 0.000 0.548 6 D N 1.778 122.207 120.400 0.049 0.000 2.451 6 D HA 0.239 4.880 4.640 0.001 0.000 0.254 6 D C 1.270 177.585 176.300 0.026 0.000 1.204 6 D CA 1.584 55.605 54.000 0.035 0.000 0.896 6 D CB 0.986 41.810 40.800 0.041 0.000 1.136 6 D HN 0.439 nan 8.370 nan 0.000 0.499 7 G N 2.688 111.498 108.800 0.017 0.000 2.194 7 G HA2 -0.268 3.693 3.960 0.001 0.000 0.236 7 G HA3 -0.268 3.693 3.960 0.001 0.000 0.236 7 G C 0.332 175.236 174.900 0.007 0.000 0.987 7 G CA -0.166 44.940 45.100 0.010 0.000 0.635 7 G HN 0.495 nan 8.290 nan 0.000 0.520 8 K N 0.694 121.099 120.400 0.010 0.000 2.174 8 K HA 0.559 4.880 4.320 0.001 0.000 0.275 8 K C 0.317 176.918 176.600 0.002 0.000 1.015 8 K CA -0.534 55.757 56.287 0.006 0.000 0.933 8 K CB 1.054 33.561 32.500 0.012 0.000 1.025 8 K HN 0.197 nan 8.250 nan 0.000 0.463 9 R N 2.571 123.070 120.500 -0.002 0.000 2.294 9 R HA 0.475 4.815 4.340 0.001 0.000 0.319 9 R C -0.348 175.949 176.300 -0.006 0.000 0.984 9 R CA -0.416 55.681 56.100 -0.005 0.000 0.861 9 R CB 0.727 31.023 30.300 -0.007 0.000 1.104 9 R HN 0.485 nan 8.270 nan 0.000 0.451 10 I N 3.876 124.442 120.570 -0.007 0.000 2.534 10 I HA 0.178 4.348 4.170 0.001 0.000 0.288 10 I C -0.938 175.174 176.117 -0.009 0.000 1.077 10 I CA -1.074 60.223 61.300 -0.005 0.000 1.051 10 I CB 2.090 40.092 38.000 0.002 0.000 1.234 10 I HN 0.277 nan 8.210 nan 0.000 0.425 11 L N 8.341 129.559 121.223 -0.008 0.000 2.305 11 L HA 0.591 4.931 4.340 0.001 0.000 0.281 11 L C -0.847 176.024 176.870 0.000 0.000 1.085 11 L CA -0.177 54.658 54.840 -0.008 0.000 0.813 11 L CB 1.432 43.484 42.059 -0.012 0.000 1.157 11 L HN 0.333 nan 8.230 nan 0.000 0.436 12 V N 5.104 125.016 119.914 -0.003 0.000 2.482 12 V HA 0.448 4.568 4.120 0.001 0.000 0.295 12 V C 0.226 176.322 176.094 0.003 0.000 1.026 12 V CA -0.507 61.796 62.300 0.005 0.000 0.856 12 V CB 1.669 33.489 31.823 -0.006 0.000 1.001 12 V HN 0.972 nan 8.190 nan 0.000 0.424 13 S N 2.697 118.399 115.700 0.003 0.000 2.730 13 S HA 0.813 5.283 4.470 0.001 0.000 0.284 13 S C 1.017 175.614 174.600 -0.004 0.000 1.153 13 S CA 0.133 58.326 58.200 -0.012 0.000 0.995 13 S CB 1.604 64.769 63.200 -0.058 0.000 1.058 13 S HN 2.240 nan 8.310 nan 0.000 0.552 14 G N -0.242 108.559 108.800 0.001 0.000 2.141 14 G HA2 -0.204 3.756 3.960 0.001 0.000 0.242 14 G HA3 -0.204 3.756 3.960 0.001 0.000 0.242 14 G C -0.099 174.842 174.900 0.069 0.000 0.982 14 G CA 0.021 45.134 45.100 0.021 0.000 0.662 14 G HN 0.775 nan 8.290 nan 0.000 0.527 15 I N 0.234 120.852 120.570 0.079 0.000 2.416 15 I HA 0.390 4.560 4.170 0.001 0.000 0.288 15 I C 1.304 177.484 176.117 0.105 0.000 1.051 15 I CA -0.303 61.067 61.300 0.117 0.000 1.375 15 I CB 1.147 39.227 38.000 0.133 0.000 1.407 15 I HN 0.097 nan 8.210 nan 0.000 0.516 16 I N 4.341 124.972 120.570 0.101 0.000 4.770 16 I HA 0.083 4.254 4.170 0.001 0.000 0.327 16 I C 0.613 176.756 176.117 0.044 0.000 1.271 16 I CA 0.705 62.048 61.300 0.073 0.000 1.320 16 I CB 0.740 38.787 38.000 0.078 0.000 1.319 16 I HN 0.707 nan 8.210 nan 0.000 0.462 17 T N -2.641 111.934 114.554 0.035 0.000 2.812 17 T HA 0.242 4.592 4.350 0.001 0.000 0.294 17 T C 0.303 174.924 174.700 -0.132 0.000 1.159 17 T CA 0.026 62.104 62.100 -0.037 0.000 1.008 17 T CB 0.984 69.828 68.868 -0.040 0.000 1.289 17 T HN 0.205 nan 8.240 nan 0.000 0.514 18 D N 0.277 120.478 120.400 -0.333 0.000 2.371 18 D HA -0.061 4.579 4.640 0.001 0.000 0.221 18 D C 1.503 177.532 176.300 -0.452 0.000 0.986 18 D CA 1.007 54.513 54.000 -0.823 0.000 0.899 18 D CB -0.100 40.234 40.800 -0.777 0.000 0.902 18 D HN 0.541 nan 8.370 nan 0.000 0.530 19 S N -0.679 114.945 115.700 -0.127 0.000 2.540 19 S HA 0.118 4.588 4.470 0.001 0.000 0.218 19 S C 0.763 175.449 174.600 0.143 0.000 0.977 19 S CA -0.621 57.619 58.200 0.066 0.000 0.918 19 S CB 0.105 63.319 63.200 0.022 0.000 0.806 19 S HN -0.020 nan 8.310 nan 0.000 0.496 20 S N 1.797 117.575 115.700 0.132 0.000 2.558 20 S HA 0.254 4.725 4.470 0.001 0.000 0.288 20 S C 1.354 176.124 174.600 0.283 0.000 1.318 20 S CA -0.340 57.965 58.200 0.175 0.000 1.056 20 S CB 0.200 63.500 63.200 0.167 0.000 0.853 20 S HN 0.419 nan 8.310 nan 0.000 0.505 21 I N 2.311 123.002 120.570 0.202 0.000 2.208 21 I HA -0.274 3.897 4.170 0.001 0.000 0.245 21 I C 2.480 178.734 176.117 0.229 0.000 1.097 21 I CA 1.497 62.919 61.300 0.204 0.000 1.363 21 I CB -0.476 37.601 38.000 0.128 0.000 1.051 21 I HN 0.793 nan 8.210 nan 0.000 0.413 22 A N 0.399 123.326 122.820 0.179 0.000 1.972 22 A HA -0.257 4.063 4.320 0.001 0.000 0.219 22 A C 2.210 179.870 177.584 0.127 0.000 1.169 22 A CA 1.311 53.427 52.037 0.132 0.000 0.635 22 A CB -0.943 18.114 19.000 0.096 0.000 0.810 22 A HN 0.453 nan 8.150 nan 0.000 0.446 23 F N 0.503 120.477 119.950 0.040 0.000 2.095 23 F HA -0.252 4.276 4.527 0.001 0.000 0.298 23 F C 2.512 178.251 175.800 -0.101 0.000 1.104 23 F CA 2.333 60.302 58.000 -0.052 0.000 1.232 23 F CB -0.297 38.633 39.000 -0.118 0.000 0.987 23 F HN 0.407 nan 8.300 nan 0.000 0.475 24 H N -0.310 118.909 119.070 0.247 0.000 2.428 24 H HA -0.058 4.499 4.556 0.000 0.000 0.296 24 H C 2.500 177.848 175.328 0.032 0.000 1.062 24 H CA 1.743 57.878 56.048 0.146 0.000 1.350 24 H CB -0.270 29.581 29.762 0.148 0.000 1.403 24 H HN 0.348 nan 8.280 nan 0.000 0.533 25 I N 0.774 121.425 120.570 0.136 0.000 2.179 25 I HA -0.232 3.939 4.170 0.001 0.000 0.242 25 I C 2.845 178.957 176.117 -0.009 0.000 1.088 25 I CA 0.956 62.298 61.300 0.069 0.000 1.357 25 I CB -0.259 37.785 38.000 0.074 0.000 1.051 25 I HN 0.151 nan 8.210 nan 0.000 0.409 26 A N 0.756 123.526 122.820 -0.083 0.000 1.902 26 A HA -0.258 4.062 4.320 0.001 0.000 0.217 26 A C 2.435 179.906 177.584 -0.188 0.000 1.181 26 A CA 1.884 53.830 52.037 -0.153 0.000 0.623 26 A CB -0.679 18.181 19.000 -0.234 0.000 0.818 26 A HN 0.377 nan 8.150 nan 0.000 0.443 27 R N -0.327 120.013 120.500 -0.266 0.000 2.073 27 R HA -0.109 4.231 4.340 0.001 0.000 0.234 27 R C 1.889 178.142 176.300 -0.078 0.000 1.134 27 R CA 1.982 57.957 56.100 -0.208 0.000 0.952 27 R CB -0.477 29.698 30.300 -0.209 0.000 0.850 27 R HN 0.281 nan 8.270 nan 0.000 0.433 28 V N 1.263 121.161 119.914 -0.025 0.000 2.407 28 V HA -0.198 3.922 4.120 0.001 0.000 0.248 28 V C 2.538 178.633 176.094 0.002 0.000 1.055 28 V CA 1.789 64.095 62.300 0.010 0.000 1.049 28 V CB -0.739 31.110 31.823 0.043 0.000 0.662 28 V HN 0.565 nan 8.190 nan 0.000 0.455 29 A N -0.585 122.230 122.820 -0.008 0.000 1.858 29 A HA -0.296 4.024 4.320 0.001 0.000 0.216 29 A C 2.199 179.776 177.584 -0.013 0.000 1.190 29 A CA 2.022 54.057 52.037 -0.004 0.000 0.617 29 A CB -0.551 18.443 19.000 -0.009 0.000 0.827 29 A HN 0.592 nan 8.150 nan 0.000 0.443 30 Q N -0.528 119.250 119.800 -0.037 0.000 2.096 30 Q HA -0.233 4.108 4.340 0.001 0.000 0.204 30 Q C 1.945 177.933 176.000 -0.020 0.000 0.982 30 Q CA 1.747 57.528 55.803 -0.036 0.000 0.850 30 Q CB -0.268 28.433 28.738 -0.061 0.000 0.901 30 Q HN 0.776 nan 8.270 nan 0.000 0.422 31 E N 0.215 120.405 120.200 -0.018 0.000 2.209 31 E HA -0.177 4.173 4.350 0.001 0.000 0.196 31 E C 1.423 178.026 176.600 0.005 0.000 0.993 31 E CA 0.667 57.064 56.400 -0.005 0.000 0.819 31 E CB 0.126 29.826 29.700 0.001 0.000 0.745 31 E HN 0.270 nan 8.360 nan 0.000 0.477 32 Q N -0.875 118.930 119.800 0.009 0.000 2.220 32 Q HA 0.136 4.476 4.340 0.001 0.000 0.205 32 Q C 0.895 176.909 176.000 0.023 0.000 0.865 32 Q CA 0.553 56.369 55.803 0.021 0.000 0.960 32 Q CB 1.545 30.302 28.738 0.031 0.000 1.097 32 Q HN 0.403 nan 8.270 nan 0.000 0.493 33 G N 0.235 109.042 108.800 0.012 0.000 2.179 33 G HA2 -0.219 3.741 3.960 0.001 0.000 0.220 33 G HA3 -0.219 3.741 3.960 0.001 0.000 0.220 33 G C 0.326 175.231 174.900 0.009 0.000 0.990 33 G CA -0.048 45.060 45.100 0.012 0.000 0.646 33 G HN 0.532 nan 8.290 nan 0.000 0.517 34 A N -0.014 122.809 122.820 0.005 0.000 2.371 34 A HA 0.682 5.002 4.320 0.001 0.000 0.257 34 A C 0.483 178.062 177.584 -0.008 0.000 1.089 34 A CA 0.685 52.723 52.037 0.002 0.000 0.794 34 A CB 0.613 19.614 19.000 0.002 0.000 1.029 34 A HN 0.824 nan 8.150 nan 0.000 0.488 35 Q N 1.983 121.779 119.800 -0.008 0.000 2.314 35 Q HA 0.590 4.931 4.340 0.001 0.000 0.259 35 Q C -1.539 174.451 176.000 -0.017 0.000 0.951 35 Q CA -0.354 55.441 55.803 -0.013 0.000 0.909 35 Q CB 0.620 29.353 28.738 -0.010 0.000 1.236 35 Q HN 0.709 nan 8.270 nan 0.000 0.444 36 L N 3.323 124.532 121.223 -0.024 0.000 2.331 36 L HA 0.677 5.017 4.340 0.001 0.000 0.275 36 L C -0.639 176.216 176.870 -0.025 0.000 1.022 36 L CA -1.208 53.615 54.840 -0.027 0.000 0.812 36 L CB 1.943 43.977 42.059 -0.042 0.000 1.257 36 L HN 0.414 nan 8.230 nan 0.000 0.435 37 V N 3.230 123.130 119.914 -0.022 0.000 2.604 37 V HA 0.510 4.630 4.120 0.001 0.000 0.305 37 V C -0.119 175.963 176.094 -0.020 0.000 1.043 37 V CA -0.482 61.805 62.300 -0.021 0.000 0.888 37 V CB 2.230 34.043 31.823 -0.018 0.000 0.995 37 V HN 0.503 nan 8.190 nan 0.000 0.429 38 L N 3.615 124.827 121.223 -0.018 0.000 2.333 38 L HA 0.857 5.197 4.340 0.001 0.000 0.269 38 L C 0.111 176.978 176.870 -0.005 0.000 1.010 38 L CA -0.491 54.341 54.840 -0.013 0.000 0.818 38 L CB 2.411 44.461 42.059 -0.015 0.000 1.306 38 L HN 0.791 nan 8.230 nan 0.000 0.430 39 T N -1.526 113.031 114.554 0.004 0.000 2.893 39 T HA 0.837 5.188 4.350 0.001 0.000 0.291 39 T C -0.349 174.372 174.700 0.034 0.000 1.028 39 T CA -0.715 61.394 62.100 0.014 0.000 0.995 39 T CB 2.146 71.022 68.868 0.014 0.000 1.051 39 T HN 0.813 nan 8.240 nan 0.000 0.470 40 G N 0.856 109.688 108.800 0.053 0.000 2.660 40 G HA2 0.617 4.578 3.960 0.001 0.000 0.294 40 G HA3 0.617 4.578 3.960 0.001 0.000 0.294 40 G C -2.057 172.932 174.900 0.149 0.000 1.369 40 G CA -0.860 44.289 45.100 0.082 0.000 0.912 40 G HN 0.760 nan 8.290 nan 0.000 0.479 41 F N 1.665 121.609 119.950 -0.010 0.000 2.426 41 F HA 0.533 5.060 4.527 -0.000 0.000 0.348 41 F C 0.759 176.548 175.800 -0.019 0.000 1.124 41 F CA -0.527 57.466 58.000 -0.013 0.000 1.008 41 F CB 1.775 40.752 39.000 -0.039 0.000 1.139 41 F HN 0.752 nan 8.300 nan 0.000 0.452 42 D N 2.862 122.917 120.400 -0.575 0.000 3.821 42 D HA -0.293 4.348 4.640 0.001 0.000 0.204 42 D C 0.405 176.508 176.300 -0.328 0.000 1.303 42 D CA 1.930 55.520 54.000 -0.683 0.000 2.340 42 D CB -0.662 39.355 40.800 -1.304 0.000 1.233 42 D HN 0.742 nan 8.370 nan 0.000 0.420 43 R N 0.743 121.089 120.500 -0.256 0.000 3.956 43 R HA 0.235 4.575 4.340 0.001 0.000 0.237 43 R C 0.983 177.235 176.300 -0.081 0.000 1.552 43 R CA -0.467 55.549 56.100 -0.140 0.000 1.529 43 R CB 0.119 30.353 30.300 -0.109 0.000 1.376 43 R HN 0.259 nan 8.270 nan 0.000 0.733 44 L N 0.615 121.793 121.223 -0.075 0.000 2.141 44 L HA -0.111 4.229 4.340 0.001 0.000 0.209 44 L C 2.148 179.000 176.870 -0.030 0.000 1.094 44 L CA 1.711 56.526 54.840 -0.043 0.000 0.763 44 L CB -0.541 41.493 42.059 -0.042 0.000 0.908 44 L HN 0.428 nan 8.230 nan 0.000 0.437 45 R N -0.403 120.076 120.500 -0.035 0.000 2.073 45 R HA -0.195 4.146 4.340 0.001 0.000 0.234 45 R C 2.169 178.458 176.300 -0.019 0.000 1.134 45 R CA 1.196 57.281 56.100 -0.025 0.000 0.952 45 R CB -0.588 29.695 30.300 -0.028 0.000 0.850 45 R HN 0.180 nan 8.270 nan 0.000 0.433 46 L N 1.312 122.521 121.223 -0.024 0.000 2.012 46 L HA -0.161 4.179 4.340 0.001 0.000 0.210 46 L C 1.966 178.835 176.870 -0.002 0.000 1.073 46 L CA 1.749 56.579 54.840 -0.017 0.000 0.748 46 L CB -0.321 41.723 42.059 -0.025 0.000 0.891 46 L HN 0.133 nan 8.230 nan 0.000 0.431 47 I N -0.821 119.750 120.570 0.001 0.000 2.252 47 I HA -0.258 3.912 4.170 0.001 0.000 0.245 47 I C 2.559 178.695 176.117 0.032 0.000 1.102 47 I CA 1.280 62.595 61.300 0.025 0.000 1.385 47 I CB -0.393 37.623 38.000 0.026 0.000 1.064 47 I HN 0.401 nan 8.210 nan 0.000 0.414 48 Q N 1.377 121.186 119.800 0.014 0.000 2.096 48 Q HA -0.236 4.105 4.340 0.001 0.000 0.204 48 Q C 2.327 178.340 176.000 0.022 0.000 0.982 48 Q CA 1.713 57.524 55.803 0.014 0.000 0.850 48 Q CB -0.346 28.392 28.738 0.001 0.000 0.901 48 Q HN 0.219 nan 8.270 nan 0.000 0.422 49 R N -0.103 120.406 120.500 0.015 0.000 2.096 49 R HA -0.108 4.232 4.340 0.001 0.000 0.235 49 R C 1.886 178.206 176.300 0.033 0.000 1.127 49 R CA 1.377 57.486 56.100 0.016 0.000 0.968 49 R CB -0.311 29.990 30.300 0.002 0.000 0.861 49 R HN 0.370 nan 8.270 nan 0.000 0.440 50 I N 1.103 121.699 120.570 0.044 0.000 2.252 50 I HA -0.199 3.971 4.170 0.001 0.000 0.245 50 I C 2.290 178.527 176.117 0.200 0.000 1.102 50 I CA 1.903 63.248 61.300 0.076 0.000 1.385 50 I CB -1.458 36.580 38.000 0.063 0.000 1.064 50 I HN 0.288 nan 8.210 nan 0.000 0.414 51 T N -2.748 111.900 114.554 0.158 0.000 3.085 51 T HA -0.054 4.296 4.350 0.001 0.000 0.263 51 T C 1.357 176.102 174.700 0.075 0.000 1.127 51 T CA 0.440 62.622 62.100 0.135 0.000 1.103 51 T CB -0.267 68.630 68.868 0.049 0.000 0.921 51 T HN 0.149 nan 8.240 nan 0.000 0.510 52 D N 1.714 122.154 120.400 0.067 0.000 2.228 52 D HA -0.065 4.576 4.640 0.001 0.000 0.203 52 D C 2.082 178.414 176.300 0.054 0.000 0.988 52 D CA 0.834 54.859 54.000 0.041 0.000 0.864 52 D CB -0.134 40.684 40.800 0.030 0.000 0.928 52 D HN 0.316 nan 8.370 nan 0.000 0.469 53 R N -0.154 120.411 120.500 0.109 0.000 2.236 53 R HA 0.165 4.505 4.340 0.001 0.000 0.208 53 R C 0.647 177.014 176.300 0.111 0.000 1.036 53 R CA -0.080 56.100 56.100 0.133 0.000 1.001 53 R CB -0.240 30.177 30.300 0.195 0.000 0.896 53 R HN 0.175 nan 8.270 nan 0.000 0.464 54 L N 2.394 123.630 121.223 0.021 0.000 2.506 54 L HA 0.016 4.356 4.340 0.001 0.000 0.281 54 L C -1.026 175.810 176.870 -0.056 0.000 1.228 54 L CA -0.986 53.781 54.840 -0.122 0.000 0.850 54 L CB 0.335 42.264 42.059 -0.218 0.000 1.110 54 L HN 0.046 nan 8.230 nan 0.000 0.496 55 P HA -0.070 nan 4.420 nan 0.000 0.225 55 P C -0.060 177.222 177.300 -0.029 0.000 1.148 55 P CA 0.883 63.965 63.100 -0.030 0.000 0.779 55 P CB 0.287 31.969 31.700 -0.030 0.000 0.780 56 A N -0.333 122.461 122.820 -0.042 0.000 2.527 56 A HA 0.599 4.920 4.320 0.001 0.000 0.293 56 A C -0.403 177.159 177.584 -0.036 0.000 1.117 56 A CA -0.756 51.261 52.037 -0.033 0.000 0.723 56 A CB 1.503 20.484 19.000 -0.031 0.000 1.313 56 A HN -0.141 nan 8.150 nan 0.000 0.411 57 K N 0.370 120.755 120.400 -0.026 0.000 2.154 57 K HA 0.748 5.069 4.320 0.001 0.000 0.264 57 K C -0.424 176.159 176.600 -0.028 0.000 1.008 57 K CA 0.167 56.440 56.287 -0.024 0.000 0.937 57 K CB 1.012 33.502 32.500 -0.016 0.000 1.002 57 K HN 1.472 nan 8.250 nan 0.000 0.469 58 A N 2.352 125.155 122.820 -0.028 0.000 2.488 58 A HA 0.496 4.816 4.320 0.001 0.000 0.295 58 A C -2.822 174.749 177.584 -0.023 0.000 1.045 58 A CA -1.345 50.675 52.037 -0.029 0.000 0.703 58 A CB 1.111 20.086 19.000 -0.041 0.000 1.271 58 A HN 0.535 nan 8.150 nan 0.000 0.400 59 P HA 0.356 nan 4.420 nan 0.000 0.268 59 P C -0.789 176.500 177.300 -0.018 0.000 1.204 59 P CA -0.056 63.033 63.100 -0.018 0.000 0.768 59 P CB 0.497 32.186 31.700 -0.018 0.000 0.842 60 L N 4.508 125.721 121.223 -0.017 0.000 2.305 60 L HA 0.433 4.773 4.340 0.001 0.000 0.284 60 L C -1.202 175.656 176.870 -0.020 0.000 1.013 60 L CA -0.239 54.592 54.840 -0.014 0.000 0.819 60 L CB 0.539 42.593 42.059 -0.009 0.000 1.227 60 L HN 0.207 nan 8.230 nan 0.000 0.417 61 L N 3.707 124.918 121.223 -0.020 0.000 2.334 61 L HA 0.566 4.906 4.340 0.001 0.000 0.273 61 L C -0.032 176.821 176.870 -0.030 0.000 1.013 61 L CA -0.726 54.094 54.840 -0.033 0.000 0.816 61 L CB 1.803 43.842 42.059 -0.033 0.000 1.278 61 L HN 0.602 nan 8.230 nan 0.000 0.431 62 E N 2.486 122.648 120.200 -0.064 0.000 2.259 62 E HA 0.443 4.793 4.350 0.001 0.000 0.281 62 E C -1.521 175.054 176.600 -0.042 0.000 1.027 62 E CA -0.637 55.731 56.400 -0.054 0.000 0.838 62 E CB 1.401 31.033 29.700 -0.114 0.000 1.066 62 E HN 0.387 nan 8.360 nan 0.000 0.401 63 L N 5.060 126.351 121.223 0.114 0.000 2.541 63 L HA 0.323 4.663 4.340 0.001 0.000 0.266 63 L C -1.820 175.233 176.870 0.306 0.000 0.966 63 L CA -0.539 54.433 54.840 0.219 0.000 0.871 63 L CB 1.806 43.926 42.059 0.101 0.000 1.232 63 L HN 0.479 nan 8.230 nan 0.000 0.408 64 D N 3.404 124.070 120.400 0.442 0.000 2.373 64 D HA 0.226 4.866 4.640 0.001 0.000 0.227 64 D C 1.097 177.363 176.300 -0.057 0.000 1.091 64 D CA -0.148 53.943 54.000 0.152 0.000 0.840 64 D CB 1.811 42.714 40.800 0.171 0.000 1.060 64 D HN 0.438 nan 8.370 nan 0.000 0.502 65 V N 1.803 121.620 119.914 -0.162 0.000 3.305 65 V HA -0.055 4.066 4.120 0.001 0.000 0.269 65 V C 1.298 177.298 176.094 -0.157 0.000 1.157 65 V CA 1.022 63.264 62.300 -0.097 0.000 1.157 65 V CB -0.677 31.113 31.823 -0.055 0.000 0.772 65 V HN 0.511 nan 8.190 nan 0.000 0.498 66 Q N 0.835 120.458 119.800 -0.296 0.000 2.360 66 Q HA 0.188 4.529 4.340 0.001 0.000 0.202 66 Q C 0.519 176.436 176.000 -0.139 0.000 0.915 66 Q CA -0.089 55.506 55.803 -0.347 0.000 0.943 66 Q CB 0.122 28.608 28.738 -0.421 0.000 1.064 66 Q HN 0.674 nan 8.270 nan 0.000 0.511 67 N N 1.270 119.873 118.700 -0.163 0.000 2.485 67 N HA 0.005 4.746 4.740 0.001 0.000 0.243 67 N C 0.352 175.821 175.510 -0.067 0.000 0.987 67 N CA 0.128 53.051 53.050 -0.210 0.000 0.940 67 N CB 1.078 39.175 38.487 -0.649 0.000 1.122 67 N HN 0.019 nan 8.380 nan 0.000 0.509 68 E N 2.560 122.759 120.200 -0.002 0.000 2.204 68 E HA -0.150 4.200 4.350 0.001 0.000 0.195 68 E C 0.700 177.339 176.600 0.065 0.000 0.990 68 E CA 1.136 57.567 56.400 0.052 0.000 0.821 68 E CB 0.393 30.126 29.700 0.055 0.000 0.750 68 E HN 0.720 nan 8.360 nan 0.000 0.477 69 E N -0.389 119.850 120.200 0.065 0.000 2.107 69 E HA -0.106 4.244 4.350 0.001 0.000 0.191 69 E C 1.986 178.705 176.600 0.198 0.000 0.982 69 E CA 0.498 56.968 56.400 0.116 0.000 0.809 69 E CB -0.172 29.603 29.700 0.124 0.000 0.756 69 E HN 0.533 nan 8.360 nan 0.000 0.459 70 H N 0.497 119.584 119.070 0.028 0.000 2.353 70 H HA -0.076 4.480 4.556 0.001 0.000 0.300 70 H C 2.303 177.644 175.328 0.022 0.000 1.090 70 H CA 0.712 56.775 56.048 0.025 0.000 1.327 70 H CB 0.102 29.882 29.762 0.031 0.000 1.383 70 H HN 0.093 nan 8.280 nan 0.000 0.508 71 L N 0.297 121.618 121.223 0.163 0.000 2.056 71 L HA -0.119 4.222 4.340 0.001 0.000 0.207 71 L C 2.944 179.853 176.870 0.064 0.000 1.078 71 L CA 0.715 55.611 54.840 0.093 0.000 0.749 71 L CB -0.359 41.751 42.059 0.085 0.000 0.901 71 L HN 0.272 nan 8.230 nan 0.000 0.433 72 A N -0.055 122.806 122.820 0.069 0.000 1.940 72 A HA -0.220 4.101 4.320 0.001 0.000 0.219 72 A C 2.444 180.050 177.584 0.038 0.000 1.176 72 A CA 2.163 54.229 52.037 0.049 0.000 0.631 72 A CB -0.584 18.446 19.000 0.050 0.000 0.814 72 A HN 0.522 nan 8.150 nan 0.000 0.446 73 S N -1.270 114.456 115.700 0.043 0.000 2.524 73 S HA 0.088 4.558 4.470 0.001 0.000 0.216 73 S C 1.646 176.252 174.600 0.009 0.000 0.987 73 S CA 0.613 58.827 58.200 0.023 0.000 0.909 73 S CB -0.317 62.894 63.200 0.018 0.000 0.781 73 S HN 0.343 nan 8.310 nan 0.000 0.521 74 L N 2.648 123.881 121.223 0.017 0.000 1.990 74 L HA -0.012 4.329 4.340 0.001 0.000 0.213 74 L C 2.682 179.547 176.870 -0.008 0.000 1.072 74 L CA 2.181 57.023 54.840 0.004 0.000 0.755 74 L CB -1.276 40.791 42.059 0.014 0.000 0.889 74 L HN 0.371 nan 8.230 nan 0.000 0.432 75 A N -0.754 122.061 122.820 -0.008 0.000 1.933 75 A HA -0.082 4.238 4.320 0.001 0.000 0.218 75 A C 2.333 179.910 177.584 -0.011 0.000 1.175 75 A CA 1.605 53.633 52.037 -0.015 0.000 0.628 75 A CB -1.595 17.394 19.000 -0.017 0.000 0.814 75 A HN 0.579 nan 8.150 nan 0.000 0.444 76 G N -0.446 108.350 108.800 -0.006 0.000 2.421 76 G HA2 -0.231 3.730 3.960 0.001 0.000 0.216 76 G HA3 -0.231 3.730 3.960 0.001 0.000 0.216 76 G C 1.749 176.643 174.900 -0.011 0.000 1.171 76 G CA 0.858 45.954 45.100 -0.006 0.000 0.775 76 G HN 0.579 nan 8.290 nan 0.000 0.543 77 R N -0.249 120.242 120.500 -0.015 0.000 2.115 77 R HA 0.014 4.354 4.340 0.001 0.000 0.230 77 R C 2.550 178.839 176.300 -0.019 0.000 1.111 77 R CA 0.925 57.013 56.100 -0.021 0.000 0.976 77 R CB -0.332 29.950 30.300 -0.031 0.000 0.870 77 R HN 0.326 nan 8.270 nan 0.000 0.445 78 V N 0.306 120.210 119.914 -0.018 0.000 2.488 78 V HA -0.166 3.954 4.120 0.001 0.000 0.246 78 V C 2.034 178.119 176.094 -0.015 0.000 1.046 78 V CA 1.913 64.202 62.300 -0.018 0.000 1.053 78 V CB -0.337 31.474 31.823 -0.019 0.000 0.679 78 V HN 0.351 nan 8.190 nan 0.000 0.458 79 T N -0.450 114.096 114.554 -0.013 0.000 2.777 79 T HA -0.222 4.128 4.350 0.001 0.000 0.266 79 T C 1.838 176.532 174.700 -0.009 0.000 1.040 79 T CA 1.718 63.812 62.100 -0.010 0.000 1.141 79 T CB -0.166 68.698 68.868 -0.007 0.000 0.868 79 T HN 0.600 nan 8.240 nan 0.000 0.444 80 E N 1.025 121.219 120.200 -0.010 0.000 2.049 80 E HA -0.200 4.150 4.350 0.001 0.000 0.198 80 E C 2.386 178.979 176.600 -0.012 0.000 1.007 80 E CA 1.264 57.657 56.400 -0.011 0.000 0.809 80 E CB -0.238 29.454 29.700 -0.012 0.000 0.749 80 E HN 0.479 nan 8.360 nan 0.000 0.450 81 A N 0.957 123.769 122.820 -0.014 0.000 1.972 81 A HA -0.125 4.196 4.320 0.001 0.000 0.219 81 A C 2.133 179.710 177.584 -0.012 0.000 1.169 81 A CA 1.534 53.562 52.037 -0.014 0.000 0.635 81 A CB -0.624 18.366 19.000 -0.017 0.000 0.810 81 A HN 0.558 nan 8.150 nan 0.000 0.446 82 I N -5.249 115.314 120.570 -0.012 0.000 4.057 82 I HA 0.527 4.698 4.170 0.001 0.000 0.334 82 I C 0.755 176.867 176.117 -0.008 0.000 1.308 82 I CA 0.290 61.584 61.300 -0.010 0.000 1.125 82 I CB 0.067 38.060 38.000 -0.011 0.000 1.034 82 I HN 0.378 nan 8.210 nan 0.000 0.401 83 G N 2.234 111.030 108.800 -0.007 0.000 3.338 83 G HA2 0.142 4.102 3.960 0.001 0.000 0.686 83 G HA3 0.142 4.102 3.960 0.001 0.000 0.686 83 G C -0.065 174.833 174.900 -0.004 0.000 1.053 83 G CA -0.535 44.562 45.100 -0.006 0.000 0.852 83 G HN 0.814 nan 8.290 nan 0.000 0.545 84 A N 1.185 124.003 122.820 -0.003 0.000 2.587 84 A HA 0.639 4.959 4.320 0.001 0.000 0.233 84 A C 2.175 179.758 177.584 -0.001 0.000 1.049 84 A CA 2.435 54.471 52.037 -0.002 0.000 0.754 84 A CB 0.064 19.064 19.000 -0.001 0.000 0.977 84 A HN 3.000 nan 8.150 nan 0.000 0.509 85 G N 1.659 110.459 108.800 0.001 0.000 2.205 85 G HA2 -0.271 3.689 3.960 0.001 0.000 0.261 85 G HA3 -0.271 3.689 3.960 0.001 0.000 0.261 85 G C 0.098 174.998 174.900 0.001 0.000 0.980 85 G CA 0.575 45.676 45.100 0.002 0.000 0.632 85 G HN 1.007 nan 8.290 nan 0.000 0.533 86 N N 0.161 118.860 118.700 -0.001 0.000 2.456 86 N HA 0.617 5.357 4.740 0.001 0.000 0.296 86 N C -0.288 175.220 175.510 -0.003 0.000 1.102 86 N CA -0.529 52.520 53.050 -0.002 0.000 0.924 86 N CB 1.153 39.638 38.487 -0.004 0.000 1.186 86 N HN 0.173 nan 8.380 nan 0.000 0.492 87 K N 1.139 121.537 120.400 -0.003 0.000 2.395 87 K HA 0.465 4.786 4.320 0.001 0.000 0.247 87 K C -0.827 175.767 176.600 -0.010 0.000 0.973 87 K CA -0.778 55.506 56.287 -0.006 0.000 0.828 87 K CB 1.940 34.440 32.500 -0.000 0.000 1.272 87 K HN 0.234 nan 8.250 nan 0.000 0.439 88 L N 1.760 122.972 121.223 -0.017 0.000 2.426 88 L HA 0.052 4.392 4.340 0.001 0.000 0.271 88 L C 0.700 177.560 176.870 -0.016 0.000 1.169 88 L CA 0.260 55.089 54.840 -0.019 0.000 0.836 88 L CB 0.398 42.440 42.059 -0.028 0.000 1.112 88 L HN 0.684 nan 8.230 nan 0.000 0.465 89 D N 1.453 121.847 120.400 -0.011 0.000 2.389 89 D HA 0.171 4.812 4.640 0.001 0.000 0.206 89 D C 0.581 176.878 176.300 -0.006 0.000 1.055 89 D CA 0.344 54.339 54.000 -0.008 0.000 0.856 89 D CB 1.348 42.145 40.800 -0.004 0.000 0.957 89 D HN 0.677 nan 8.370 nan 0.000 0.509 90 G N 0.230 109.025 108.800 -0.007 0.000 2.742 90 G HA2 0.485 4.445 3.960 0.001 0.000 0.296 90 G HA3 0.485 4.445 3.960 0.001 0.000 0.296 90 G C -1.537 173.361 174.900 -0.003 0.000 1.436 90 G CA -0.332 44.768 45.100 0.001 0.000 0.928 90 G HN -0.067 nan 8.290 nan 0.000 0.520 91 V N 0.808 120.724 119.914 0.004 0.000 2.623 91 V HA 0.568 4.688 4.120 0.001 0.000 0.304 91 V C -0.562 175.560 176.094 0.048 0.000 1.054 91 V CA -0.724 61.579 62.300 0.006 0.000 0.882 91 V CB 1.920 33.726 31.823 -0.029 0.000 1.002 91 V HN 0.666 nan 8.190 nan 0.000 0.424 92 V N 4.273 124.224 119.914 0.062 0.000 2.378 92 V HA 0.399 4.519 4.120 0.001 0.000 0.288 92 V C -0.301 175.877 176.094 0.141 0.000 1.016 92 V CA -0.592 61.772 62.300 0.106 0.000 0.840 92 V CB 1.402 33.272 31.823 0.078 0.000 0.994 92 V HN 0.896 nan 8.190 nan 0.000 0.431 93 H N 3.937 123.078 119.070 0.118 0.000 2.640 93 H HA 0.418 4.974 4.556 0.001 0.000 0.297 93 H C -0.355 175.054 175.328 0.135 0.000 1.073 93 H CA 0.026 56.161 56.048 0.144 0.000 1.305 93 H CB 1.629 31.557 29.762 0.277 0.000 1.404 93 H HN 0.589 nan 8.280 nan 0.000 0.459 94 S N 7.118 122.798 115.700 -0.035 0.000 2.327 94 S HA 0.376 4.847 4.470 0.001 0.000 0.203 94 S C -0.607 173.963 174.600 -0.050 0.000 1.326 94 S CA -0.529 57.695 58.200 0.040 0.000 1.248 94 S CB -0.663 62.576 63.200 0.065 0.000 1.199 94 S HN 0.589 nan 8.310 nan 0.000 0.422 95 I N 1.566 122.035 120.570 -0.167 0.000 2.498 95 I HA 0.718 4.888 4.170 0.001 0.000 0.290 95 I C 0.253 176.407 176.117 0.062 0.000 1.032 95 I CA -0.735 60.476 61.300 -0.149 0.000 1.073 95 I CB 2.239 39.997 38.000 -0.403 0.000 1.251 95 I HN 0.473 nan 8.210 nan 0.000 0.426 96 G N 5.137 113.993 108.800 0.094 0.000 2.732 96 G HA2 0.680 4.640 3.960 0.001 0.000 0.296 96 G HA3 0.680 4.640 3.960 0.001 0.000 0.296 96 G C -2.120 172.920 174.900 0.233 0.000 1.448 96 G CA -0.396 44.801 45.100 0.162 0.000 0.911 96 G HN 0.388 nan 8.290 nan 0.000 0.528 97 F N 1.259 121.231 119.950 0.036 0.000 2.690 97 F HA 0.772 5.299 4.527 -0.001 0.000 0.311 97 F C -1.611 174.212 175.800 0.039 0.000 1.111 97 F CA -1.036 56.977 58.000 0.022 0.000 1.003 97 F CB 2.400 41.387 39.000 -0.021 0.000 1.283 97 F HN 0.661 nan 8.300 nan 0.000 0.442 98 M N 7.608 126.695 119.600 -0.855 0.000 2.271 98 M HA 0.602 5.083 4.480 0.001 0.000 0.285 98 M C -2.861 172.840 176.300 -0.999 0.000 1.059 98 M CA -2.168 52.740 55.300 -0.654 0.000 0.940 98 M CB 2.041 34.515 32.600 -0.210 0.000 1.636 98 M HN 0.249 nan 8.290 nan 0.000 0.460 99 P HA 0.112 nan 4.420 nan 0.000 0.267 99 P C -0.179 176.987 177.300 -0.222 0.000 1.201 99 P CA 0.097 62.983 63.100 -0.357 0.000 0.775 99 P CB 0.452 32.086 31.700 -0.110 0.000 0.854 100 Q N 0.568 120.295 119.800 -0.122 0.000 2.234 100 Q HA -0.145 4.195 4.340 0.001 0.000 0.206 100 Q C 1.660 177.638 176.000 -0.035 0.000 0.980 100 Q CA 1.997 57.758 55.803 -0.070 0.000 0.869 100 Q CB -0.664 28.058 28.738 -0.027 0.000 0.912 100 Q HN 0.653 nan 8.270 nan 0.000 0.436 101 T N -2.730 111.803 114.554 -0.034 0.000 2.977 101 T HA -0.060 4.290 4.350 0.001 0.000 0.271 101 T C 1.617 176.327 174.700 0.017 0.000 1.105 101 T CA 1.026 63.119 62.100 -0.013 0.000 1.116 101 T CB -0.180 68.666 68.868 -0.036 0.000 0.878 101 T HN 0.338 nan 8.240 nan 0.000 0.509 102 G N 0.121 108.927 108.800 0.010 0.000 3.088 102 G HA2 0.536 4.497 3.960 0.001 0.000 0.217 102 G HA3 0.536 4.497 3.960 0.001 0.000 0.217 102 G C 0.211 175.250 174.900 0.232 0.000 1.159 102 G CA -0.442 44.751 45.100 0.154 0.000 0.760 102 G HN 0.448 nan 8.290 nan 0.000 0.550 103 M N -1.154 118.507 119.600 0.102 0.000 2.618 103 M HA 0.556 5.036 4.480 0.001 0.000 0.281 103 M C 0.576 176.891 176.300 0.025 0.000 1.267 103 M CA -0.009 55.328 55.300 0.062 0.000 0.845 103 M CB 2.346 34.936 32.600 -0.016 0.000 1.732 103 M HN 0.314 nan 8.290 nan 0.000 0.461 104 G N 1.049 109.843 108.800 -0.010 0.000 2.512 104 G HA2 -0.249 3.711 3.960 0.001 0.000 0.240 104 G HA3 -0.249 3.711 3.960 0.001 0.000 0.240 104 G C 0.204 175.108 174.900 0.007 0.000 1.246 104 G CA 0.204 45.288 45.100 -0.026 0.000 0.919 104 G HN 1.098 nan 8.290 nan 0.000 0.577 105 I N -0.150 120.423 120.570 0.005 0.000 3.111 105 I HA 0.219 4.389 4.170 0.001 0.000 0.272 105 I C 0.896 177.034 176.117 0.035 0.000 1.268 105 I CA 1.022 62.331 61.300 0.016 0.000 1.467 105 I CB -0.370 37.635 38.000 0.009 0.000 1.087 105 I HN 0.444 nan 8.210 nan 0.000 0.467 106 N N 3.423 122.148 118.700 0.041 0.000 2.365 106 N HA 0.095 4.835 4.740 0.001 0.000 0.265 106 N C -2.340 173.226 175.510 0.092 0.000 1.288 106 N CA -0.893 52.193 53.050 0.061 0.000 0.869 106 N CB 0.243 38.764 38.487 0.057 0.000 1.071 106 N HN 0.098 nan 8.380 nan 0.000 0.480 107 P HA -0.059 nan 4.420 nan 0.000 0.264 107 P C 0.269 177.683 177.300 0.189 0.000 1.183 107 P CA 0.013 63.183 63.100 0.116 0.000 0.763 107 P CB 0.273 32.046 31.700 0.121 0.000 0.807 108 F N 3.385 123.332 119.950 -0.005 0.000 2.115 108 F HA -0.258 4.270 4.527 0.002 0.000 0.300 108 F C 1.646 177.667 175.800 0.370 0.000 1.092 108 F CA 1.783 59.819 58.000 0.060 0.000 1.245 108 F CB -0.449 38.394 39.000 -0.263 0.000 0.995 108 F HN 0.199 nan 8.300 nan 0.000 0.481 109 F N 0.413 120.529 119.950 0.275 0.000 2.546 109 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 109 F C 1.971 177.833 175.800 0.103 0.000 1.120 109 F CA 0.882 58.992 58.000 0.185 0.000 1.456 109 F CB -0.980 38.127 39.000 0.178 0.000 1.088 109 F HN 0.024 nan 8.300 nan 0.000 0.572 110 D N -0.331 120.229 120.400 0.267 0.000 2.360 110 D HA 0.150 4.790 4.640 0.001 0.000 0.210 110 D C 0.974 177.309 176.300 0.057 0.000 1.047 110 D CA 0.208 54.294 54.000 0.143 0.000 0.854 110 D CB -0.106 40.767 40.800 0.121 0.000 0.936 110 D HN 0.020 nan 8.370 nan 0.000 0.514 111 A N 2.320 125.158 122.820 0.030 0.000 2.484 111 A HA 0.345 4.665 4.320 0.001 0.000 0.268 111 A C -2.154 175.301 177.584 -0.215 0.000 1.114 111 A CA -0.822 51.129 52.037 -0.144 0.000 0.780 111 A CB -0.094 18.696 19.000 -0.349 0.000 1.061 111 A HN -0.073 nan 8.150 nan 0.000 0.505 112 P HA 0.073 nan 4.420 nan 0.000 0.275 112 P C 0.383 177.573 177.300 -0.184 0.000 1.227 112 P CA -0.182 62.845 63.100 -0.121 0.000 0.781 112 P CB 0.344 31.997 31.700 -0.079 0.000 0.906 113 Y N 3.269 123.433 120.300 -0.227 0.000 2.256 113 Y HA -0.245 4.305 4.550 0.000 0.000 0.288 113 Y C 2.293 178.076 175.900 -0.194 0.000 1.155 113 Y CA 2.147 60.095 58.100 -0.253 0.000 1.203 113 Y CB -0.897 37.455 38.460 -0.180 0.000 0.980 113 Y HN 0.447 nan 8.280 nan 0.000 0.530 114 A N -0.202 122.486 122.820 -0.220 0.000 1.972 114 A HA -0.189 4.132 4.320 0.001 0.000 0.219 114 A C 1.937 179.363 177.584 -0.263 0.000 1.169 114 A CA 2.008 53.907 52.037 -0.230 0.000 0.635 114 A CB -0.661 18.285 19.000 -0.091 0.000 0.810 114 A HN 0.499 nan 8.150 nan 0.000 0.446 115 D N -0.427 119.824 120.400 -0.248 0.000 2.103 115 D HA -0.063 4.578 4.640 0.001 0.000 0.199 115 D C 2.131 178.258 176.300 -0.289 0.000 0.978 115 D CA 1.315 55.191 54.000 -0.207 0.000 0.829 115 D CB -0.501 40.193 40.800 -0.176 0.000 0.981 115 D HN 0.186 nan 8.370 nan 0.000 0.464 116 V N 0.785 120.415 119.914 -0.472 0.000 2.287 116 V HA -0.245 3.875 4.120 0.001 0.000 0.248 116 V C 2.594 178.430 176.094 -0.430 0.000 1.053 116 V CA 1.964 63.953 62.300 -0.519 0.000 1.027 116 V CB -0.651 30.671 31.823 -0.835 0.000 0.646 116 V HN 0.190 nan 8.190 nan 0.000 0.447 117 S N -0.704 114.575 115.700 -0.702 0.000 2.370 117 S HA -0.299 4.171 4.470 0.001 0.000 0.226 117 S C 2.139 176.627 174.600 -0.186 0.000 1.033 117 S CA 2.265 60.139 58.200 -0.545 0.000 1.011 117 S CB -0.311 62.446 63.200 -0.738 0.000 0.852 117 S HN 0.635 nan 8.310 nan 0.000 0.457 118 K N 0.049 120.369 120.400 -0.133 0.000 2.057 118 K HA -0.065 4.256 4.320 0.001 0.000 0.207 118 K C 2.129 178.790 176.600 0.101 0.000 1.049 118 K CA 1.509 57.809 56.287 0.023 0.000 0.931 118 K CB -0.822 31.707 32.500 0.049 0.000 0.714 118 K HN 0.430 nan 8.250 nan 0.000 0.440 119 G N 1.062 109.895 108.800 0.056 0.000 2.408 119 G HA2 -0.173 3.788 3.960 0.001 0.000 0.217 119 G HA3 -0.173 3.788 3.960 0.001 0.000 0.217 119 G C 1.483 176.458 174.900 0.125 0.000 1.150 119 G CA 0.694 45.852 45.100 0.095 0.000 0.776 119 G HN 0.269 nan 8.290 nan 0.000 0.542 120 I N -0.369 120.257 120.570 0.093 0.000 2.394 120 I HA -0.124 4.046 4.170 0.001 0.000 0.251 120 I C 2.388 178.633 176.117 0.214 0.000 1.136 120 I CA 1.063 62.448 61.300 0.142 0.000 1.425 120 I CB -0.376 37.690 38.000 0.109 0.000 1.079 120 I HN 0.313 nan 8.210 nan 0.000 0.425 121 H N 1.261 120.366 119.070 0.057 0.000 2.293 121 H HA -0.167 4.389 4.556 0.000 0.000 0.300 121 H C 2.447 177.867 175.328 0.153 0.000 1.082 121 H CA 1.811 57.905 56.048 0.077 0.000 1.308 121 H CB 0.196 29.942 29.762 -0.027 0.000 1.375 121 H HN 0.176 nan 8.280 nan 0.000 0.495 122 I N -0.065 120.620 120.570 0.192 0.000 2.252 122 I HA -0.210 3.960 4.170 0.001 0.000 0.245 122 I C 2.341 178.582 176.117 0.207 0.000 1.102 122 I CA 1.148 62.504 61.300 0.094 0.000 1.385 122 I CB -0.036 37.979 38.000 0.025 0.000 1.064 122 I HN 0.237 nan 8.210 nan 0.000 0.414 123 S N 0.002 115.837 115.700 0.224 0.000 2.446 123 S HA 0.157 4.628 4.470 0.001 0.000 0.225 123 S C 1.751 176.483 174.600 0.220 0.000 1.016 123 S CA 0.896 59.234 58.200 0.231 0.000 0.943 123 S CB 0.282 63.593 63.200 0.186 0.000 0.786 123 S HN 0.514 nan 8.310 nan 0.000 0.508 124 A N -0.168 122.783 122.820 0.218 0.000 2.016 124 A HA 0.342 4.663 4.320 0.001 0.000 0.202 124 A C 1.670 179.383 177.584 0.215 0.000 1.632 124 A CA 0.003 52.143 52.037 0.172 0.000 0.891 124 A CB -1.005 18.092 19.000 0.162 0.000 1.103 124 A HN 0.371 nan 8.150 nan 0.000 0.547 125 Y N 2.339 122.729 120.300 0.150 0.000 2.165 125 Y HA -0.246 4.305 4.550 0.001 0.000 0.286 125 Y C 2.778 178.782 175.900 0.173 0.000 1.155 125 Y CA 2.388 60.569 58.100 0.135 0.000 1.164 125 Y CB -0.091 38.422 38.460 0.089 0.000 0.978 125 Y HN 0.410 nan 8.280 nan 0.000 0.513 126 S N -0.980 114.925 115.700 0.340 0.000 2.440 126 S HA -0.307 4.164 4.470 0.001 0.000 0.238 126 S C 1.910 176.607 174.600 0.163 0.000 1.010 126 S CA 1.213 59.573 58.200 0.267 0.000 0.972 126 S CB -1.288 62.111 63.200 0.331 0.000 0.774 126 S HN 0.668 nan 8.310 nan 0.000 0.501 127 Y N 2.399 122.644 120.300 -0.092 0.000 2.224 127 Y HA 0.031 4.581 4.550 0.000 0.000 0.289 127 Y C 2.610 178.411 175.900 -0.165 0.000 1.146 127 Y CA 0.927 58.847 58.100 -0.301 0.000 1.182 127 Y CB -0.883 37.311 38.460 -0.444 0.000 0.983 127 Y HN 0.370 nan 8.280 nan 0.000 0.524 128 A N -1.102 121.634 122.820 -0.140 0.000 1.898 128 A HA -0.133 4.187 4.320 0.001 0.000 0.216 128 A C 2.418 179.837 177.584 -0.275 0.000 1.181 128 A CA 1.701 53.596 52.037 -0.238 0.000 0.620 128 A CB -1.111 17.714 19.000 -0.293 0.000 0.819 128 A HN 0.450 nan 8.150 nan 0.000 0.442 129 S N -0.241 115.278 115.700 -0.302 0.000 2.359 129 S HA -0.228 4.242 4.470 0.001 0.000 0.223 129 S C 2.074 176.620 174.600 -0.090 0.000 1.039 129 S CA 1.950 60.056 58.200 -0.157 0.000 1.042 129 S CB -0.422 62.768 63.200 -0.016 0.000 0.915 129 S HN 0.568 nan 8.310 nan 0.000 0.439 130 M N 0.735 120.287 119.600 -0.081 0.000 2.132 130 M HA -0.099 4.381 4.480 0.001 0.000 0.263 130 M C 2.548 178.756 176.300 -0.154 0.000 1.065 130 M CA 1.408 56.662 55.300 -0.077 0.000 1.122 130 M CB -0.671 31.920 32.600 -0.015 0.000 1.365 130 M HN 0.417 nan 8.290 nan 0.000 0.411 131 A N 0.483 123.153 122.820 -0.251 0.000 1.902 131 A HA -0.219 4.101 4.320 0.001 0.000 0.217 131 A C 2.172 179.641 177.584 -0.192 0.000 1.181 131 A CA 2.010 53.893 52.037 -0.258 0.000 0.623 131 A CB -0.701 18.115 19.000 -0.307 0.000 0.818 131 A HN 0.459 nan 8.150 nan 0.000 0.443 132 K N -0.299 120.012 120.400 -0.150 0.000 2.026 132 K HA -0.123 4.198 4.320 0.001 0.000 0.208 132 K C 2.174 178.720 176.600 -0.089 0.000 1.048 132 K CA 1.350 57.576 56.287 -0.103 0.000 0.929 132 K CB -0.370 32.086 32.500 -0.074 0.000 0.713 132 K HN 0.353 nan 8.250 nan 0.000 0.439 133 A N 0.939 123.715 122.820 -0.074 0.000 1.933 133 A HA -0.105 4.215 4.320 0.001 0.000 0.218 133 A C 2.020 179.558 177.584 -0.077 0.000 1.175 133 A CA 1.379 53.385 52.037 -0.052 0.000 0.628 133 A CB -0.321 18.663 19.000 -0.027 0.000 0.814 133 A HN 0.358 nan 8.150 nan 0.000 0.444 134 L N -1.479 119.676 121.223 -0.114 0.000 2.470 134 L HA 0.163 4.503 4.340 0.001 0.000 0.219 134 L C 2.197 178.951 176.870 -0.193 0.000 1.071 134 L CA -0.006 54.760 54.840 -0.124 0.000 0.850 134 L CB -0.228 41.767 42.059 -0.106 0.000 1.040 134 L HN 0.272 nan 8.230 nan 0.000 0.475 135 L N 0.767 121.810 121.223 -0.299 0.000 2.043 135 L HA -0.178 4.162 4.340 0.001 0.000 0.212 135 L C -0.337 176.186 176.870 -0.578 0.000 1.075 135 L CA 1.620 56.119 54.840 -0.569 0.000 0.752 135 L CB -1.465 40.070 42.059 -0.872 0.000 0.891 135 L HN 0.228 nan 8.230 nan 0.000 0.432 136 P HA -0.143 nan 4.420 nan 0.000 0.223 136 P C 0.970 178.252 177.300 -0.031 0.000 1.144 136 P CA 1.314 64.374 63.100 -0.067 0.000 0.783 136 P CB -0.123 31.576 31.700 -0.002 0.000 0.771 137 I N -6.240 114.286 120.570 -0.074 0.000 3.654 137 I HA 0.367 4.537 4.170 0.001 0.000 0.337 137 I C -0.062 176.026 176.117 -0.048 0.000 1.568 137 I CA -0.325 60.952 61.300 -0.039 0.000 1.115 137 I CB -0.381 37.600 38.000 -0.031 0.000 1.300 137 I HN -0.267 nan 8.210 nan 0.000 0.471 138 M N 1.047 120.607 119.600 -0.066 0.000 2.508 138 M HA 0.455 4.936 4.480 0.001 0.000 0.327 138 M C -0.506 175.797 176.300 0.006 0.000 1.160 138 M CA -0.582 54.690 55.300 -0.047 0.000 0.980 138 M CB 1.593 34.139 32.600 -0.090 0.000 1.693 138 M HN 0.079 nan 8.290 nan 0.000 0.452 139 N N 2.181 120.886 118.700 0.008 0.000 2.525 139 N HA 0.355 5.096 4.740 0.001 0.000 0.271 139 N C -2.484 173.045 175.510 0.032 0.000 1.194 139 N CA -1.233 51.830 53.050 0.022 0.000 0.964 139 N CB 0.189 38.680 38.487 0.008 0.000 1.126 139 N HN 0.268 nan 8.380 nan 0.000 0.452 140 P HA 0.020 nan 4.420 nan 0.000 0.266 140 P C 0.788 178.095 177.300 0.012 0.000 1.186 140 P CA 0.732 63.852 63.100 0.034 0.000 0.767 140 P CB 0.345 32.057 31.700 0.020 0.000 0.820 141 G N 1.006 109.810 108.800 0.007 0.000 2.179 141 G HA2 -0.182 3.778 3.960 0.001 0.000 0.260 141 G HA3 -0.182 3.778 3.960 0.001 0.000 0.260 141 G C 0.685 175.580 174.900 -0.008 0.000 0.977 141 G CA -0.037 45.057 45.100 -0.011 0.000 0.641 141 G HN 0.901 nan 8.290 nan 0.000 0.533 142 G N -0.709 108.093 108.800 0.003 0.000 2.653 142 G HA2 0.558 4.519 3.960 0.001 0.000 0.265 142 G HA3 0.558 4.519 3.960 0.001 0.000 0.265 142 G C 0.089 174.991 174.900 0.003 0.000 1.237 142 G CA 0.876 45.976 45.100 -0.001 0.000 0.946 142 G HN 1.418 nan 8.290 nan 0.000 0.522 143 S N -1.048 114.654 115.700 0.004 0.000 2.668 143 S HA 0.517 4.987 4.470 0.001 0.000 0.277 143 S C -0.777 173.834 174.600 0.018 0.000 1.170 143 S CA -0.725 57.485 58.200 0.017 0.000 0.994 143 S CB 0.585 63.801 63.200 0.027 0.000 1.051 143 S HN 0.458 nan 8.310 nan 0.000 0.484 144 I N 4.228 124.814 120.570 0.026 0.000 2.412 144 I HA 0.626 4.797 4.170 0.001 0.000 0.296 144 I C -0.765 175.428 176.117 0.127 0.000 0.987 144 I CA -0.907 60.415 61.300 0.036 0.000 1.180 144 I CB 1.979 39.953 38.000 -0.044 0.000 1.340 144 I HN 0.325 nan 8.210 nan 0.000 0.455 145 V N 4.304 124.319 119.914 0.168 0.000 2.686 145 V HA 0.763 4.883 4.120 0.001 0.000 0.306 145 V C 0.184 176.449 176.094 0.285 0.000 1.065 145 V CA -0.497 61.917 62.300 0.189 0.000 0.894 145 V CB 1.808 33.700 31.823 0.116 0.000 1.004 145 V HN 0.917 nan 8.190 nan 0.000 0.424 146 G N 3.481 112.407 108.800 0.211 0.000 2.537 146 G HA2 0.721 4.682 3.960 0.001 0.000 0.308 146 G HA3 0.721 4.682 3.960 0.001 0.000 0.308 146 G C -1.042 173.891 174.900 0.055 0.000 1.237 146 G CA -0.874 44.328 45.100 0.169 0.000 0.968 146 G HN 0.372 nan 8.290 nan 0.000 0.481 147 M N 1.498 121.166 119.600 0.115 0.000 2.238 147 M HA 0.406 4.887 4.480 0.001 0.000 0.350 147 M C -1.099 175.226 176.300 0.041 0.000 1.138 147 M CA -0.980 54.367 55.300 0.078 0.000 1.040 147 M CB 1.251 33.922 32.600 0.118 0.000 1.639 147 M HN 0.548 nan 8.290 nan 0.000 0.451 148 D N 1.907 122.314 120.400 0.011 0.000 2.457 148 D HA 0.546 5.186 4.640 0.001 0.000 0.240 148 D C -1.927 174.437 176.300 0.105 0.000 1.041 148 D CA -0.281 53.721 54.000 0.003 0.000 0.861 148 D CB 1.692 42.426 40.800 -0.110 0.000 1.394 148 D HN 0.340 nan 8.370 nan 0.000 0.473 149 F N 2.209 122.118 119.950 -0.068 0.000 2.460 149 F HA 0.249 4.777 4.527 0.001 0.000 0.341 149 F C -0.350 175.414 175.800 -0.060 0.000 1.130 149 F CA -1.216 56.733 58.000 -0.085 0.000 0.962 149 F CB 1.180 40.100 39.000 -0.133 0.000 1.171 149 F HN 0.173 nan 8.300 nan 0.000 0.436 150 D N 8.193 128.343 120.400 -0.416 0.000 2.536 150 D HA -0.004 4.636 4.640 0.001 0.000 0.260 150 D C -1.880 174.261 176.300 -0.266 0.000 1.270 150 D CA -0.748 53.100 54.000 -0.254 0.000 0.934 150 D CB 0.805 41.503 40.800 -0.171 0.000 1.129 150 D HN 0.305 nan 8.370 nan 0.000 0.533 151 P HA 0.051 nan 4.420 nan 0.000 0.272 151 P C 0.634 177.896 177.300 -0.064 0.000 1.408 151 P CA -0.071 62.982 63.100 -0.079 0.000 0.996 151 P CB 0.100 31.791 31.700 -0.014 0.000 1.481 152 S N -0.652 115.007 115.700 -0.069 0.000 2.515 152 S HA 0.042 4.513 4.470 0.001 0.000 0.231 152 S C 0.951 175.511 174.600 -0.067 0.000 0.987 152 S CA 0.079 58.249 58.200 -0.051 0.000 0.936 152 S CB -0.375 62.802 63.200 -0.038 0.000 0.766 152 S HN 0.126 nan 8.310 nan 0.000 0.528 153 R N 0.219 120.667 120.500 -0.088 0.000 2.744 153 R HA 0.719 5.059 4.340 0.001 0.000 0.279 153 R C -0.706 175.540 176.300 -0.089 0.000 0.977 153 R CA -0.432 55.614 56.100 -0.089 0.000 0.906 153 R CB 1.861 32.102 30.300 -0.099 0.000 1.197 153 R HN 0.230 nan 8.270 nan 0.000 0.463 154 A N 3.722 126.484 122.820 -0.096 0.000 2.386 154 A HA 0.544 4.864 4.320 0.001 0.000 0.248 154 A C 0.114 177.660 177.584 -0.063 0.000 1.082 154 A CA -0.141 51.832 52.037 -0.107 0.000 0.789 154 A CB 0.376 19.274 19.000 -0.170 0.000 1.025 154 A HN 0.758 nan 8.150 nan 0.000 0.490 155 M N 0.996 120.585 119.600 -0.018 0.000 2.520 155 M HA 0.583 5.064 4.480 0.001 0.000 0.283 155 M C -3.030 173.328 176.300 0.097 0.000 1.237 155 M CA -1.935 53.404 55.300 0.064 0.000 0.885 155 M CB 1.755 34.441 32.600 0.143 0.000 1.727 155 M HN 0.369 nan 8.290 nan 0.000 0.468 156 P HA 0.223 nan 4.420 nan 0.000 0.267 156 P C 0.490 177.854 177.300 0.107 0.000 1.200 156 P CA 1.122 64.263 63.100 0.067 0.000 0.772 156 P CB 0.948 32.681 31.700 0.054 0.000 0.855 157 A N 1.808 124.648 122.820 0.033 0.000 2.624 157 A HA -0.342 3.979 4.320 0.001 0.000 0.235 157 A C 1.631 179.189 177.584 -0.043 0.000 0.588 157 A CA 1.720 53.732 52.037 -0.042 0.000 1.172 157 A CB -3.025 15.887 19.000 -0.147 0.000 1.370 157 A HN 0.531 nan 8.150 nan 0.000 0.695 158 Y N 0.318 120.651 120.300 0.055 0.000 2.352 158 Y HA -0.096 4.455 4.550 0.001 0.000 0.292 158 Y C 1.858 177.813 175.900 0.092 0.000 1.136 158 Y CA 1.316 59.461 58.100 0.075 0.000 1.227 158 Y CB -0.160 38.376 38.460 0.126 0.000 0.991 158 Y HN 0.688 nan 8.280 nan 0.000 0.545 159 N N -1.359 117.464 118.700 0.205 0.000 1.238 159 N HA -0.362 4.378 4.740 0.001 0.000 0.139 159 N C 0.790 176.412 175.510 0.188 0.000 0.512 159 N CA 2.152 55.305 53.050 0.172 0.000 1.011 159 N CB -1.582 37.070 38.487 0.274 0.000 1.386 159 N HN 0.468 nan 8.380 nan 0.000 0.471 160 W N 0.293 121.767 121.300 0.290 0.000 2.519 160 W HA 0.140 4.801 4.660 0.002 0.000 0.266 160 W C 2.565 179.173 176.519 0.150 0.000 1.253 160 W CA 0.625 58.090 57.345 0.199 0.000 1.274 160 W CB -0.280 29.199 29.460 0.030 0.000 1.114 160 W HN 0.382 nan 8.180 nan 0.000 0.596 161 M N 0.216 120.007 119.600 0.319 0.000 2.117 161 M HA -0.156 4.324 4.480 0.001 0.000 0.262 161 M C 1.943 178.385 176.300 0.237 0.000 1.065 161 M CA 2.016 57.463 55.300 0.245 0.000 1.114 161 M CB -1.041 31.693 32.600 0.223 0.000 1.361 161 M HN -0.222 nan 8.290 nan 0.000 0.408 162 T N -0.213 114.481 114.554 0.234 0.000 2.720 162 T HA -0.119 4.231 4.350 0.001 0.000 0.268 162 T C 1.846 176.627 174.700 0.135 0.000 1.037 162 T CA 1.747 63.943 62.100 0.160 0.000 1.144 162 T CB -0.551 68.382 68.868 0.108 0.000 0.864 162 T HN 0.257 nan 8.240 nan 0.000 0.444 163 V N 1.801 121.817 119.914 0.170 0.000 2.287 163 V HA -0.199 3.921 4.120 0.001 0.000 0.248 163 V C 2.910 179.133 176.094 0.216 0.000 1.053 163 V CA 1.715 64.136 62.300 0.202 0.000 1.027 163 V CB -1.281 30.737 31.823 0.324 0.000 0.646 163 V HN 0.539 nan 8.190 nan 0.000 0.447 164 A N -0.382 122.581 122.820 0.238 0.000 1.940 164 A HA -0.223 4.097 4.320 0.001 0.000 0.219 164 A C 2.283 179.952 177.584 0.143 0.000 1.176 164 A CA 1.763 53.917 52.037 0.194 0.000 0.631 164 A CB -0.396 18.718 19.000 0.190 0.000 0.814 164 A HN 0.426 nan 8.150 nan 0.000 0.446 165 K N 0.103 120.581 120.400 0.129 0.000 2.103 165 K HA -0.007 4.313 4.320 0.001 0.000 0.204 165 K C 2.297 178.929 176.600 0.054 0.000 1.052 165 K CA 1.291 57.629 56.287 0.084 0.000 0.945 165 K CB -0.713 31.844 32.500 0.095 0.000 0.722 165 K HN 0.447 nan 8.250 nan 0.000 0.443 166 S N 1.347 117.089 115.700 0.069 0.000 2.365 166 S HA -0.184 4.287 4.470 0.001 0.000 0.225 166 S C 2.112 176.755 174.600 0.071 0.000 1.039 166 S CA 1.481 59.716 58.200 0.059 0.000 1.033 166 S CB -0.264 62.976 63.200 0.067 0.000 0.887 166 S HN 0.464 nan 8.310 nan 0.000 0.447 167 A N 1.194 124.074 122.820 0.100 0.000 1.902 167 A HA -0.063 4.258 4.320 0.001 0.000 0.217 167 A C 2.134 179.766 177.584 0.080 0.000 1.181 167 A CA 1.521 53.623 52.037 0.109 0.000 0.623 167 A CB -0.732 18.352 19.000 0.140 0.000 0.818 167 A HN 0.433 nan 8.150 nan 0.000 0.443 168 L N 0.159 121.409 121.223 0.046 0.000 2.046 168 L HA -0.171 4.169 4.340 0.001 0.000 0.208 168 L C 2.149 178.967 176.870 -0.087 0.000 1.077 168 L CA 2.502 57.322 54.840 -0.033 0.000 0.747 168 L CB -0.684 41.334 42.059 -0.069 0.000 0.896 168 L HN 0.526 nan 8.230 nan 0.000 0.432 169 E N -1.045 119.121 120.200 -0.057 0.000 2.085 169 E HA -0.239 4.111 4.350 0.001 0.000 0.194 169 E C 2.266 178.860 176.600 -0.010 0.000 0.994 169 E CA 1.421 57.783 56.400 -0.063 0.000 0.801 169 E CB -0.231 29.445 29.700 -0.041 0.000 0.743 169 E HN 0.548 nan 8.360 nan 0.000 0.453 170 S N 0.015 115.746 115.700 0.052 0.000 2.368 170 S HA -0.117 4.353 4.470 0.001 0.000 0.224 170 S C 2.110 176.847 174.600 0.228 0.000 1.029 170 S CA 0.740 59.019 58.200 0.133 0.000 0.988 170 S CB -0.049 63.255 63.200 0.172 0.000 0.838 170 S HN 0.058 nan 8.310 nan 0.000 0.462 171 V N 2.582 122.600 119.914 0.174 0.000 2.332 171 V HA -0.179 3.941 4.120 0.001 0.000 0.248 171 V C 2.369 178.590 176.094 0.212 0.000 1.055 171 V CA 2.148 64.575 62.300 0.211 0.000 1.038 171 V CB -1.084 30.819 31.823 0.134 0.000 0.651 171 V HN 0.608 nan 8.190 nan 0.000 0.450 172 N N 0.517 119.255 118.700 0.063 0.000 2.149 172 N HA -0.207 4.534 4.740 0.001 0.000 0.188 172 N C 1.937 177.492 175.510 0.075 0.000 1.019 172 N CA 1.653 54.730 53.050 0.046 0.000 0.857 172 N CB -0.217 38.165 38.487 -0.175 0.000 0.997 172 N HN 0.414 nan 8.380 nan 0.000 0.426 173 R N -1.282 119.226 120.500 0.013 0.000 2.120 173 R HA -0.071 4.270 4.340 0.001 0.000 0.234 173 R C 1.759 177.961 176.300 -0.164 0.000 1.123 173 R CA 1.306 57.346 56.100 -0.100 0.000 0.975 173 R CB -0.384 29.800 30.300 -0.194 0.000 0.866 173 R HN 0.305 nan 8.270 nan 0.000 0.446 174 F N -0.067 119.907 119.950 0.040 0.000 2.163 174 F HA -0.132 4.396 4.527 0.001 0.000 0.297 174 F C 2.390 178.217 175.800 0.045 0.000 1.094 174 F CA 0.834 58.858 58.000 0.039 0.000 1.290 174 F CB -0.533 38.488 39.000 0.036 0.000 1.017 174 F HN -0.253 nan 8.300 nan 0.000 0.483 175 V N 0.167 120.219 119.914 0.231 0.000 2.332 175 V HA -0.343 3.777 4.120 0.001 0.000 0.248 175 V C 2.617 178.773 176.094 0.103 0.000 1.055 175 V CA 1.757 64.145 62.300 0.146 0.000 1.038 175 V CB -1.438 30.480 31.823 0.158 0.000 0.651 175 V HN 0.368 nan 8.190 nan 0.000 0.450 176 A N 0.093 122.968 122.820 0.092 0.000 1.917 176 A HA -0.331 3.990 4.320 0.001 0.000 0.219 176 A C 2.373 179.985 177.584 0.048 0.000 1.182 176 A CA 2.439 54.508 52.037 0.055 0.000 0.633 176 A CB -0.617 18.397 19.000 0.023 0.000 0.819 176 A HN 0.529 nan 8.150 nan 0.000 0.448 177 R N -0.552 119.973 120.500 0.043 0.000 2.083 177 R HA -0.163 4.178 4.340 0.001 0.000 0.237 177 R C 2.041 178.390 176.300 0.082 0.000 1.137 177 R CA 1.816 57.945 56.100 0.048 0.000 0.951 177 R CB -0.185 30.147 30.300 0.054 0.000 0.851 177 R HN 0.497 nan 8.270 nan 0.000 0.434 178 E N 0.158 120.424 120.200 0.110 0.000 2.047 178 E HA -0.121 4.229 4.350 0.001 0.000 0.191 178 E C 1.916 178.630 176.600 0.190 0.000 0.987 178 E CA 1.332 57.814 56.400 0.137 0.000 0.799 178 E CB -0.393 29.381 29.700 0.124 0.000 0.752 178 E HN 0.477 nan 8.360 nan 0.000 0.449 179 A N 1.186 124.086 122.820 0.133 0.000 2.019 179 A HA -0.048 4.273 4.320 0.001 0.000 0.219 179 A C 2.442 180.132 177.584 0.177 0.000 1.164 179 A CA 1.667 53.787 52.037 0.139 0.000 0.644 179 A CB -0.990 18.036 19.000 0.043 0.000 0.805 179 A HN 0.322 nan 8.150 nan 0.000 0.449 180 G N 0.050 108.918 108.800 0.113 0.000 2.450 180 G HA2 -0.241 3.719 3.960 0.001 0.000 0.220 180 G HA3 -0.241 3.719 3.960 0.001 0.000 0.220 180 G C 1.574 176.512 174.900 0.064 0.000 1.130 180 G CA 1.082 46.227 45.100 0.075 0.000 0.760 180 G HN 0.622 nan 8.290 nan 0.000 0.557 181 K N -0.690 119.746 120.400 0.060 0.000 2.283 181 K HA -0.026 4.294 4.320 0.001 0.000 0.202 181 K C 1.434 177.941 176.600 -0.156 0.000 1.048 181 K CA 0.763 57.009 56.287 -0.068 0.000 0.948 181 K CB -0.144 32.270 32.500 -0.144 0.000 0.742 181 K HN 0.507 nan 8.250 nan 0.000 0.458 182 Y N -0.002 120.295 120.300 -0.005 0.000 2.461 182 Y HA 0.166 4.716 4.550 0.001 0.000 0.277 182 Y C 1.290 177.184 175.900 -0.010 0.000 1.182 182 Y CA 0.063 58.158 58.100 -0.008 0.000 1.276 182 Y CB 0.602 39.056 38.460 -0.010 0.000 1.087 182 Y HN 0.170 nan 8.280 nan 0.000 0.519 183 G N 0.743 109.605 108.800 0.105 0.000 2.225 183 G HA2 -0.270 3.690 3.960 0.001 0.000 0.267 183 G HA3 -0.270 3.690 3.960 0.001 0.000 0.267 183 G C -0.282 174.656 174.900 0.064 0.000 1.024 183 G CA 0.349 45.486 45.100 0.062 0.000 0.784 183 G HN 0.165 nan 8.290 nan 0.000 0.507 184 V N 0.248 120.215 119.914 0.089 0.000 2.483 184 V HA 0.562 4.683 4.120 0.001 0.000 0.295 184 V C 0.907 177.026 176.094 0.041 0.000 1.035 184 V CA -0.879 61.453 62.300 0.052 0.000 0.896 184 V CB 1.600 33.442 31.823 0.031 0.000 0.986 184 V HN 0.427 nan 8.190 nan 0.000 0.447 185 R N 1.973 122.490 120.500 0.029 0.000 2.500 185 R HA 0.645 4.985 4.340 0.001 0.000 0.275 185 R C -0.239 176.087 176.300 0.043 0.000 1.051 185 R CA -0.231 55.888 56.100 0.033 0.000 1.088 185 R CB 1.383 31.700 30.300 0.028 0.000 1.063 185 R HN 0.681 nan 8.270 nan 0.000 0.511 186 S N 1.556 117.292 115.700 0.059 0.000 2.672 186 S HA 0.445 4.916 4.470 0.001 0.000 0.291 186 S C -1.323 173.334 174.600 0.096 0.000 1.145 186 S CA -0.820 57.444 58.200 0.108 0.000 1.013 186 S CB 0.557 63.840 63.200 0.140 0.000 1.017 186 S HN 0.617 nan 8.310 nan 0.000 0.487 187 N N 3.108 121.869 118.700 0.100 0.000 2.416 187 N HA 0.528 5.268 4.740 0.001 0.000 0.276 187 N C -1.570 173.931 175.510 -0.016 0.000 1.261 187 N CA -0.604 52.461 53.050 0.024 0.000 0.790 187 N CB 1.769 40.265 38.487 0.014 0.000 1.554 187 N HN 0.505 nan 8.380 nan 0.000 0.481 188 L N 0.830 121.993 121.223 -0.101 0.000 2.334 188 L HA 0.610 4.950 4.340 0.001 0.000 0.273 188 L C -0.300 176.489 176.870 -0.135 0.000 1.013 188 L CA -1.095 53.658 54.840 -0.144 0.000 0.816 188 L CB 2.000 43.926 42.059 -0.222 0.000 1.278 188 L HN 0.100 nan 8.230 nan 0.000 0.431 189 V N 1.930 121.787 119.914 -0.094 0.000 2.347 189 V HA 0.422 4.542 4.120 0.001 0.000 0.280 189 V C 0.373 176.394 176.094 -0.122 0.000 1.021 189 V CA -0.577 61.664 62.300 -0.098 0.000 0.847 189 V CB 1.430 33.250 31.823 -0.006 0.000 0.990 189 V HN 0.835 nan 8.190 nan 0.000 0.444 190 A N 4.883 127.549 122.820 -0.257 0.000 2.415 190 A HA 0.760 5.080 4.320 0.001 0.000 0.309 190 A C 0.545 178.102 177.584 -0.044 0.000 1.356 190 A CA -0.001 51.911 52.037 -0.209 0.000 0.998 190 A CB 0.060 18.769 19.000 -0.486 0.000 1.145 190 A HN 1.139 nan 8.150 nan 0.000 0.545 191 A N 2.620 125.474 122.820 0.057 0.000 2.293 191 A HA 0.740 5.061 4.320 0.001 0.000 0.302 191 A C 0.899 178.463 177.584 -0.033 0.000 1.119 191 A CA 0.083 52.169 52.037 0.083 0.000 0.823 191 A CB 0.371 19.470 19.000 0.165 0.000 1.097 191 A HN 1.401 nan 8.150 nan 0.000 0.491 192 G N 0.315 108.818 108.800 -0.496 0.000 2.684 192 G HA2 0.480 4.441 3.960 0.001 0.000 0.255 192 G HA3 0.480 4.441 3.960 0.001 0.000 0.255 192 G C -2.515 172.107 174.900 -0.463 0.000 1.219 192 G CA -1.051 43.294 45.100 -1.257 0.000 0.901 192 G HN 0.578 nan 8.290 nan 0.000 0.548 193 P HA 0.254 nan 4.420 nan 0.000 0.271 193 P C -0.636 176.763 177.300 0.165 0.000 1.216 193 P CA 0.035 63.013 63.100 -0.203 0.000 0.771 193 P CB 1.211 32.768 31.700 -0.239 0.000 0.864 194 I N 3.581 124.183 120.570 0.055 0.000 2.498 194 I HA 0.255 4.425 4.170 0.001 0.000 0.290 194 I C 0.927 177.040 176.117 -0.006 0.000 1.032 194 I CA -0.977 60.353 61.300 0.050 0.000 1.073 194 I CB 2.003 40.028 38.000 0.041 0.000 1.251 194 I HN 0.171 nan 8.210 nan 0.000 0.426 195 R N 4.162 124.649 120.500 -0.022 0.000 3.206 195 R HA 0.119 4.459 4.340 0.001 0.000 0.209 195 R C 0.392 176.680 176.300 -0.021 0.000 1.632 195 R CA -0.110 55.976 56.100 -0.023 0.000 1.234 195 R CB -0.695 29.588 30.300 -0.029 0.000 1.270 195 R HN 0.729 nan 8.270 nan 0.000 0.665 196 T N -2.252 112.296 114.554 -0.011 0.000 2.732 196 T HA 0.060 4.411 4.350 0.001 0.000 0.287 196 T C 1.545 176.244 174.700 -0.002 0.000 0.993 196 T CA -0.858 61.243 62.100 0.003 0.000 0.966 196 T CB 0.833 69.712 68.868 0.017 0.000 1.047 196 T HN 0.214 nan 8.240 nan 0.000 0.527 197 L N 1.206 122.432 121.223 0.004 0.000 2.012 197 L HA 0.049 4.389 4.340 0.001 0.000 0.210 197 L C 2.836 179.707 176.870 0.001 0.000 1.073 197 L CA 2.450 57.291 54.840 0.001 0.000 0.748 197 L CB -1.698 40.363 42.059 0.004 0.000 0.891 197 L HN 0.924 nan 8.230 nan 0.000 0.431 198 A N -0.775 122.050 122.820 0.009 0.000 1.883 198 A HA -0.308 4.012 4.320 0.001 0.000 0.217 198 A C 2.394 179.965 177.584 -0.021 0.000 1.186 198 A CA 2.448 54.487 52.037 0.003 0.000 0.624 198 A CB -0.761 18.250 19.000 0.018 0.000 0.822 198 A HN 0.615 nan 8.150 nan 0.000 0.444 199 M N -0.036 119.548 119.600 -0.026 0.000 2.117 199 M HA -0.120 4.361 4.480 0.001 0.000 0.262 199 M C 2.091 178.371 176.300 -0.034 0.000 1.065 199 M CA 2.451 57.725 55.300 -0.043 0.000 1.114 199 M CB -0.329 32.247 32.600 -0.040 0.000 1.361 199 M HN 0.268 nan 8.290 nan 0.000 0.408 200 S N 0.809 116.496 115.700 -0.022 0.000 2.356 200 S HA -0.091 4.379 4.470 0.001 0.000 0.223 200 S C 2.115 176.704 174.600 -0.018 0.000 1.032 200 S CA 1.319 59.508 58.200 -0.017 0.000 1.005 200 S CB -0.888 62.303 63.200 -0.014 0.000 0.867 200 S HN 0.723 nan 8.310 nan 0.000 0.449 201 A N 1.446 124.255 122.820 -0.017 0.000 1.917 201 A HA -0.137 4.184 4.320 0.001 0.000 0.219 201 A C 2.085 179.654 177.584 -0.025 0.000 1.182 201 A CA 1.525 53.552 52.037 -0.016 0.000 0.633 201 A CB -0.789 18.205 19.000 -0.010 0.000 0.819 201 A HN 0.508 nan 8.150 nan 0.000 0.448 202 I N -0.689 119.857 120.570 -0.039 0.000 2.252 202 I HA -0.180 3.990 4.170 0.001 0.000 0.245 202 I C 2.290 178.378 176.117 -0.048 0.000 1.102 202 I CA 0.952 62.218 61.300 -0.058 0.000 1.385 202 I CB -0.307 37.633 38.000 -0.099 0.000 1.064 202 I HN 0.145 nan 8.210 nan 0.000 0.414 203 V N 1.133 121.024 119.914 -0.038 0.000 2.469 203 V HA -0.232 3.889 4.120 0.001 0.000 0.251 203 V C 2.429 178.514 176.094 -0.015 0.000 1.064 203 V CA 2.106 64.392 62.300 -0.022 0.000 1.066 203 V CB -1.309 30.508 31.823 -0.010 0.000 0.667 203 V HN 0.605 nan 8.190 nan 0.000 0.461 204 G N -1.021 107.769 108.800 -0.016 0.000 2.679 204 G HA2 0.273 4.234 3.960 0.001 0.000 0.212 204 G HA3 0.273 4.234 3.960 0.001 0.000 0.212 204 G C 1.203 176.096 174.900 -0.011 0.000 1.137 204 G CA 0.800 45.893 45.100 -0.011 0.000 0.787 204 G HN 1.015 nan 8.290 nan 0.000 0.534 205 G N -1.287 107.503 108.800 -0.016 0.000 2.168 205 G HA2 0.048 4.009 3.960 0.001 0.000 0.197 205 G HA3 0.048 4.009 3.960 0.001 0.000 0.197 205 G C 1.230 176.120 174.900 -0.015 0.000 0.997 205 G CA 0.844 45.935 45.100 -0.015 0.000 0.658 205 G HN 1.073 nan 8.290 nan 0.000 0.513 206 A N -0.681 122.128 122.820 -0.018 0.000 2.076 206 A HA 0.308 4.628 4.320 0.001 0.000 0.220 206 A C 1.857 179.431 177.584 -0.017 0.000 1.160 206 A CA 1.970 53.999 52.037 -0.015 0.000 0.653 206 A CB -0.103 18.889 19.000 -0.014 0.000 0.801 206 A HN 0.980 nan 8.150 nan 0.000 0.455 207 L N -1.332 119.874 121.223 -0.027 0.000 2.965 207 L HA 0.450 4.790 4.340 0.001 0.000 0.254 207 L C 0.731 177.588 176.870 -0.021 0.000 1.220 207 L CA 0.911 55.734 54.840 -0.029 0.000 1.023 207 L CB -0.213 41.815 42.059 -0.052 0.000 1.355 207 L HN 0.614 nan 8.230 nan 0.000 0.545 208 G N -0.310 108.481 108.800 -0.015 0.000 2.617 208 G HA2 -0.147 3.813 3.960 0.001 0.000 0.686 208 G HA3 -0.147 3.813 3.960 0.001 0.000 0.686 208 G C 0.284 175.177 174.900 -0.011 0.000 1.214 208 G CA -0.049 45.046 45.100 -0.009 0.000 0.796 208 G HN 0.112 nan 8.290 nan 0.000 0.654 209 E N 0.299 120.495 120.200 -0.006 0.000 2.107 209 E HA 0.021 4.372 4.350 0.001 0.000 0.191 209 E C 2.099 178.696 176.600 -0.004 0.000 0.982 209 E CA 2.227 58.624 56.400 -0.004 0.000 0.809 209 E CB -0.043 29.657 29.700 -0.000 0.000 0.756 209 E HN 0.593 nan 8.360 nan 0.000 0.459 210 E N 0.314 120.512 120.200 -0.003 0.000 2.077 210 E HA -0.070 4.280 4.350 0.001 0.000 0.193 210 E C 1.937 178.533 176.600 -0.008 0.000 0.989 210 E CA 1.444 57.843 56.400 -0.002 0.000 0.800 210 E CB -0.494 29.206 29.700 0.001 0.000 0.746 210 E HN 0.388 nan 8.360 nan 0.000 0.452 211 A N 0.614 123.424 122.820 -0.018 0.000 1.883 211 A HA -0.114 4.206 4.320 0.001 0.000 0.217 211 A C 2.468 180.026 177.584 -0.043 0.000 1.186 211 A CA 1.910 53.925 52.037 -0.038 0.000 0.624 211 A CB -1.361 17.607 19.000 -0.054 0.000 0.822 211 A HN 0.363 nan 8.150 nan 0.000 0.444 212 G N -0.545 108.235 108.800 -0.034 0.000 2.440 212 G HA2 -0.030 3.931 3.960 0.001 0.000 0.218 212 G HA3 -0.030 3.931 3.960 0.001 0.000 0.218 212 G C 1.757 176.653 174.900 -0.008 0.000 1.154 212 G CA 1.583 46.667 45.100 -0.027 0.000 0.767 212 G HN 0.851 nan 8.290 nan 0.000 0.552 213 A N 0.259 123.079 122.820 0.000 0.000 1.933 213 A HA -0.085 4.235 4.320 0.001 0.000 0.218 213 A C 2.345 179.943 177.584 0.024 0.000 1.175 213 A CA 2.012 54.056 52.037 0.013 0.000 0.628 213 A CB -0.374 18.633 19.000 0.012 0.000 0.814 213 A HN 0.470 nan 8.150 nan 0.000 0.444 214 Q N -0.746 119.067 119.800 0.021 0.000 2.083 214 Q HA -0.056 4.285 4.340 0.001 0.000 0.198 214 Q C 1.949 177.991 176.000 0.070 0.000 0.969 214 Q CA 1.127 56.955 55.803 0.042 0.000 0.838 214 Q CB -0.182 28.576 28.738 0.033 0.000 0.900 214 Q HN 0.583 nan 8.270 nan 0.000 0.436 215 I N 0.845 121.438 120.570 0.038 0.000 2.226 215 I HA -0.270 3.900 4.170 0.001 0.000 0.245 215 I C 2.381 178.552 176.117 0.089 0.000 1.100 215 I CA 1.530 62.866 61.300 0.061 0.000 1.374 215 I CB -1.188 36.786 38.000 -0.044 0.000 1.057 215 I HN 0.346 nan 8.210 nan 0.000 0.413 216 Q N 0.356 120.191 119.800 0.058 0.000 2.084 216 Q HA -0.226 4.115 4.340 0.001 0.000 0.202 216 Q C 2.285 178.341 176.000 0.092 0.000 0.978 216 Q CA 1.510 57.353 55.803 0.066 0.000 0.844 216 Q CB -0.045 28.719 28.738 0.043 0.000 0.898 216 Q HN 0.307 nan 8.270 nan 0.000 0.426 217 L N 0.226 121.502 121.223 0.089 0.000 2.093 217 L HA -0.142 4.198 4.340 0.001 0.000 0.208 217 L C 2.067 179.021 176.870 0.140 0.000 1.085 217 L CA 1.171 56.069 54.840 0.097 0.000 0.755 217 L CB -0.668 41.436 42.059 0.074 0.000 0.904 217 L HN 0.366 nan 8.230 nan 0.000 0.435 218 L N 0.165 121.494 121.223 0.177 0.000 2.012 218 L HA -0.247 4.093 4.340 0.001 0.000 0.210 218 L C 2.588 179.653 176.870 0.325 0.000 1.073 218 L CA 2.407 57.407 54.840 0.266 0.000 0.748 218 L CB -1.117 41.145 42.059 0.337 0.000 0.891 218 L HN 0.610 nan 8.230 nan 0.000 0.431 219 E N -0.168 120.186 120.200 0.256 0.000 2.077 219 E HA -0.266 4.084 4.350 0.001 0.000 0.193 219 E C 1.696 178.468 176.600 0.287 0.000 0.989 219 E CA 1.657 58.211 56.400 0.256 0.000 0.800 219 E CB -0.252 29.550 29.700 0.170 0.000 0.746 219 E HN 0.626 nan 8.360 nan 0.000 0.452 220 E N 0.319 120.644 120.200 0.208 0.000 2.106 220 E HA -0.089 4.262 4.350 0.001 0.000 0.192 220 E C 2.147 178.859 176.600 0.186 0.000 0.984 220 E CA 0.932 57.438 56.400 0.176 0.000 0.806 220 E CB -0.277 29.494 29.700 0.118 0.000 0.750 220 E HN 0.504 nan 8.360 nan 0.000 0.458 221 G N 0.915 109.825 108.800 0.182 0.000 2.422 221 G HA2 -0.238 3.722 3.960 0.001 0.000 0.218 221 G HA3 -0.238 3.722 3.960 0.001 0.000 0.218 221 G C 1.121 176.110 174.900 0.148 0.000 1.140 221 G CA 0.195 45.372 45.100 0.129 0.000 0.775 221 G HN 0.256 nan 8.290 nan 0.000 0.545 222 W N 1.506 122.838 121.300 0.054 0.000 2.353 222 W HA -0.123 4.538 4.660 0.001 0.000 0.319 222 W C 2.120 178.692 176.519 0.088 0.000 1.207 222 W CA 1.920 59.283 57.345 0.030 0.000 1.291 222 W CB -0.529 28.937 29.460 0.010 0.000 1.159 222 W HN 0.355 nan 8.180 nan 0.000 0.478 223 D N -0.178 120.506 120.400 0.474 0.000 2.149 223 D HA -0.278 4.363 4.640 0.001 0.000 0.198 223 D C 2.144 178.568 176.300 0.207 0.000 0.990 223 D CA 2.006 56.229 54.000 0.371 0.000 0.839 223 D CB -0.510 40.469 40.800 0.298 0.000 0.948 223 D HN 0.242 nan 8.370 nan 0.000 0.460 224 Q N -0.484 119.403 119.800 0.146 0.000 2.079 224 Q HA -0.124 4.216 4.340 0.001 0.000 0.200 224 Q C 2.274 178.293 176.000 0.030 0.000 0.974 224 Q CA 0.961 56.810 55.803 0.076 0.000 0.840 224 Q CB 0.088 28.859 28.738 0.055 0.000 0.898 224 Q HN 0.248 nan 8.270 nan 0.000 0.430 225 R N -0.014 120.479 120.500 -0.012 0.000 2.115 225 R HA 0.083 4.423 4.340 0.001 0.000 0.226 225 R C 0.586 176.841 176.300 -0.074 0.000 1.100 225 R CA 0.463 56.509 56.100 -0.089 0.000 0.980 225 R CB -0.115 30.057 30.300 -0.213 0.000 0.875 225 R HN 0.123 nan 8.270 nan 0.000 0.445 226 A N 2.483 125.294 122.820 -0.014 0.000 2.505 226 A HA 0.117 4.438 4.320 0.001 0.000 0.271 226 A C -1.732 175.887 177.584 0.058 0.000 1.112 226 A CA -1.013 51.053 52.037 0.048 0.000 0.781 226 A CB 0.176 19.308 19.000 0.220 0.000 1.059 226 A HN 0.024 nan 8.150 nan 0.000 0.508 227 P HA -0.154 nan 4.420 nan 0.000 0.221 227 P C 0.886 178.219 177.300 0.054 0.000 1.145 227 P CA 1.203 64.318 63.100 0.024 0.000 0.795 227 P CB -0.034 31.666 31.700 0.001 0.000 0.775 228 I N -6.227 114.397 120.570 0.090 0.000 3.941 228 I HA 0.494 4.665 4.170 0.001 0.000 0.335 228 I C 0.582 176.780 176.117 0.134 0.000 1.402 228 I CA -0.343 61.017 61.300 0.100 0.000 1.112 228 I CB -0.369 37.693 38.000 0.104 0.000 1.043 228 I HN -0.076 nan 8.210 nan 0.000 0.395 229 G N 1.394 110.294 108.800 0.167 0.000 2.814 229 G HA2 -0.266 3.694 3.960 0.001 0.000 0.677 229 G HA3 -0.266 3.694 3.960 0.001 0.000 0.677 229 G C -1.314 173.805 174.900 0.365 0.000 1.429 229 G CA -0.198 45.029 45.100 0.212 0.000 0.868 229 G HN 0.531 nan 8.290 nan 0.000 0.553 230 W N 2.084 123.468 121.300 0.139 0.000 2.900 230 W HA 0.562 5.222 4.660 0.000 0.000 0.336 230 W C -1.045 175.523 176.519 0.082 0.000 1.064 230 W CA -0.907 56.526 57.345 0.148 0.000 1.237 230 W CB 2.078 31.704 29.460 0.277 0.000 1.391 230 W HN 0.642 nan 8.180 nan 0.000 0.468 231 N N 5.969 124.255 118.700 -0.690 0.000 2.621 231 N HA 0.125 4.866 4.740 0.001 0.000 0.237 231 N C 1.093 176.137 175.510 -0.776 0.000 0.997 231 N CA -0.315 52.416 53.050 -0.531 0.000 0.918 231 N CB 0.798 39.074 38.487 -0.352 0.000 1.122 231 N HN 0.558 nan 8.380 nan 0.000 0.510 232 M N 1.241 120.562 119.600 -0.464 0.000 2.446 232 M HA -0.013 4.468 4.480 0.001 0.000 0.263 232 M C 0.627 176.809 176.300 -0.196 0.000 1.066 232 M CA 1.346 56.504 55.300 -0.236 0.000 1.087 232 M CB -0.088 32.525 32.600 0.022 0.000 1.406 232 M HN 0.136 nan 8.290 nan 0.000 0.459 233 K N 0.324 120.600 120.400 -0.206 0.000 2.426 233 K HA 0.062 4.383 4.320 0.001 0.000 0.193 233 K C -0.246 176.235 176.600 -0.197 0.000 1.028 233 K CA 0.217 56.412 56.287 -0.153 0.000 1.047 233 K CB 0.185 32.621 32.500 -0.105 0.000 0.821 233 K HN 0.267 nan 8.250 nan 0.000 0.513 234 D N 0.190 120.419 120.400 -0.286 0.000 2.461 234 D HA 0.225 4.865 4.640 0.001 0.000 0.240 234 D C 0.173 176.268 176.300 -0.341 0.000 1.094 234 D CA -0.366 53.461 54.000 -0.289 0.000 0.868 234 D CB 1.421 42.070 40.800 -0.251 0.000 1.062 234 D HN 0.059 nan 8.370 nan 0.000 0.530 235 A N 2.803 125.399 122.820 -0.373 0.000 2.206 235 A HA -0.011 4.310 4.320 0.001 0.000 0.211 235 A C 1.900 179.372 177.584 -0.186 0.000 1.158 235 A CA 0.760 52.611 52.037 -0.311 0.000 0.761 235 A CB -0.256 18.483 19.000 -0.434 0.000 0.801 235 A HN 0.572 nan 8.150 nan 0.000 0.473 236 T N 1.342 115.799 114.554 -0.163 0.000 2.708 236 T HA -0.089 4.261 4.350 0.001 0.000 0.266 236 T C -0.270 174.431 174.700 0.002 0.000 1.037 236 T CA 1.910 63.993 62.100 -0.028 0.000 1.146 236 T CB -1.039 67.826 68.868 -0.005 0.000 0.865 236 T HN 0.419 nan 8.240 nan 0.000 0.435 237 P HA 0.017 nan 4.420 nan 0.000 0.218 237 P C 1.553 178.912 177.300 0.098 0.000 1.149 237 P CA 0.487 63.609 63.100 0.036 0.000 0.817 237 P CB -0.185 31.526 31.700 0.018 0.000 0.785 238 V N 0.189 120.168 119.914 0.108 0.000 2.358 238 V HA -0.209 3.912 4.120 0.001 0.000 0.246 238 V C 2.476 178.635 176.094 0.109 0.000 1.047 238 V CA 2.148 64.536 62.300 0.146 0.000 1.035 238 V CB -1.699 30.224 31.823 0.166 0.000 0.658 238 V HN 0.098 nan 8.190 nan 0.000 0.452 239 A N -0.183 122.692 122.820 0.092 0.000 1.933 239 A HA -0.209 4.111 4.320 0.001 0.000 0.218 239 A C 2.293 179.927 177.584 0.082 0.000 1.175 239 A CA 1.769 53.865 52.037 0.098 0.000 0.628 239 A CB -0.386 18.688 19.000 0.124 0.000 0.814 239 A HN 0.538 nan 8.150 nan 0.000 0.444 240 K N -0.829 119.616 120.400 0.074 0.000 2.057 240 K HA -0.091 4.230 4.320 0.001 0.000 0.207 240 K C 2.050 178.693 176.600 0.072 0.000 1.049 240 K CA 1.695 58.021 56.287 0.065 0.000 0.931 240 K CB -0.424 32.109 32.500 0.055 0.000 0.714 240 K HN 0.464 nan 8.250 nan 0.000 0.440 241 T N 1.260 115.863 114.554 0.083 0.000 2.746 241 T HA -0.098 4.252 4.350 0.001 0.000 0.267 241 T C 2.050 176.797 174.700 0.078 0.000 1.039 241 T CA 1.131 63.282 62.100 0.085 0.000 1.142 241 T CB -0.178 68.750 68.868 0.099 0.000 0.866 241 T HN -0.052 nan 8.240 nan 0.000 0.444 242 V N 0.875 120.836 119.914 0.078 0.000 2.407 242 V HA -0.201 3.919 4.120 0.001 0.000 0.248 242 V C 2.784 178.922 176.094 0.073 0.000 1.055 242 V CA 1.309 63.654 62.300 0.075 0.000 1.049 242 V CB -0.813 31.057 31.823 0.079 0.000 0.662 242 V HN 0.605 nan 8.190 nan 0.000 0.455 243 C N 0.079 119.423 119.300 0.073 0.000 2.440 243 C HA 0.013 4.473 4.460 0.001 0.000 0.278 243 C C 3.099 178.144 174.990 0.091 0.000 1.295 243 C CA 0.479 59.541 59.018 0.073 0.000 1.738 243 C CB -1.282 26.496 27.740 0.064 0.000 1.987 243 C HN 0.628 nan 8.230 nan 0.000 0.492 244 A N 0.616 123.492 122.820 0.093 0.000 1.892 244 A HA -0.193 4.127 4.320 0.001 0.000 0.218 244 A C 2.084 179.742 177.584 0.123 0.000 1.188 244 A CA 1.718 53.825 52.037 0.116 0.000 0.631 244 A CB -0.733 18.326 19.000 0.098 0.000 0.822 244 A HN 0.617 nan 8.150 nan 0.000 0.447 245 L N -0.853 120.426 121.223 0.093 0.000 2.201 245 L HA -0.098 4.243 4.340 0.001 0.000 0.212 245 L C 2.224 179.137 176.870 0.072 0.000 1.105 245 L CA 0.616 55.503 54.840 0.079 0.000 0.775 245 L CB -0.283 41.814 42.059 0.064 0.000 0.913 245 L HN 0.378 nan 8.230 nan 0.000 0.440 246 L N -1.128 120.140 121.223 0.074 0.000 2.395 246 L HA -0.013 4.327 4.340 0.001 0.000 0.218 246 L C 1.730 178.636 176.870 0.061 0.000 1.130 246 L CA -0.063 54.813 54.840 0.060 0.000 0.826 246 L CB -0.295 41.797 42.059 0.055 0.000 0.941 246 L HN 0.303 nan 8.230 nan 0.000 0.451 247 S N -1.451 114.306 115.700 0.096 0.000 2.632 247 S HA 0.083 4.554 4.470 0.001 0.000 0.267 247 S C 0.586 175.202 174.600 0.027 0.000 1.193 247 S CA -0.612 57.657 58.200 0.115 0.000 1.003 247 S CB 0.657 64.025 63.200 0.279 0.000 1.073 247 S HN 0.095 nan 8.310 nan 0.000 0.553 248 D N -0.778 119.556 120.400 -0.111 0.000 2.325 248 D HA 0.114 4.754 4.640 0.001 0.000 0.225 248 D C 0.117 176.131 176.300 -0.477 0.000 1.096 248 D CA 0.274 54.082 54.000 -0.320 0.000 0.844 248 D CB -0.207 40.313 40.800 -0.468 0.000 0.925 248 D HN 0.655 nan 8.370 nan 0.000 0.513 249 W N 0.229 121.540 121.300 0.019 0.000 3.290 249 W HA 0.260 4.920 4.660 0.000 0.000 0.287 249 W C 0.615 177.147 176.519 0.021 0.000 1.288 249 W CA -0.160 57.197 57.345 0.020 0.000 1.725 249 W CB 0.445 29.917 29.460 0.021 0.000 1.103 249 W HN -0.166 nan 8.180 nan 0.000 0.670 250 L N 2.233 123.544 121.223 0.147 0.000 2.732 250 L HA 0.258 4.598 4.340 0.001 0.000 0.246 250 L C -1.456 175.439 176.870 0.040 0.000 1.407 250 L CA -1.039 53.861 54.840 0.100 0.000 0.861 250 L CB 0.902 43.022 42.059 0.101 0.000 1.161 250 L HN -0.261 nan 8.230 nan 0.000 0.510 251 P HA 0.001 nan 4.420 nan 0.000 0.236 251 P C 0.862 178.159 177.300 -0.005 0.000 1.177 251 P CA 0.498 63.584 63.100 -0.024 0.000 0.773 251 P CB 0.593 32.252 31.700 -0.068 0.000 0.878 252 A N -0.735 122.091 122.820 0.011 0.000 2.574 252 A HA 0.344 4.664 4.320 0.001 0.000 0.283 252 A C 0.341 177.936 177.584 0.018 0.000 1.270 252 A CA 0.019 52.063 52.037 0.012 0.000 0.945 252 A CB -0.327 18.681 19.000 0.013 0.000 1.127 252 A HN 0.020 nan 8.150 nan 0.000 0.522 253 T N 0.580 115.148 114.554 0.023 0.000 2.772 253 T HA 0.581 4.932 4.350 0.001 0.000 0.288 253 T C -0.520 174.192 174.700 0.021 0.000 0.994 253 T CA -0.128 61.987 62.100 0.025 0.000 0.951 253 T CB 1.323 70.212 68.868 0.035 0.000 0.933 253 T HN 0.205 nan 8.240 nan 0.000 0.447 254 T N 1.147 115.710 114.554 0.014 0.000 2.885 254 T HA 0.541 4.891 4.350 0.001 0.000 0.322 254 T C 0.760 175.462 174.700 0.003 0.000 1.387 254 T CA 0.591 62.700 62.100 0.015 0.000 1.041 254 T CB 0.993 69.872 68.868 0.019 0.000 1.287 254 T HN 1.004 nan 8.240 nan 0.000 0.491 255 G N 2.670 111.473 108.800 0.006 0.000 2.153 255 G HA2 -0.162 3.799 3.960 0.001 0.000 0.252 255 G HA3 -0.162 3.799 3.960 0.001 0.000 0.252 255 G C -0.095 174.788 174.900 -0.029 0.000 0.994 255 G CA 0.628 45.720 45.100 -0.013 0.000 0.698 255 G HN 0.800 nan 8.290 nan 0.000 0.521 256 D N -0.714 119.671 120.400 -0.025 0.000 2.506 256 D HA 0.751 5.391 4.640 0.001 0.000 0.254 256 D C 0.342 176.595 176.300 -0.078 0.000 1.089 256 D CA -0.515 53.464 54.000 -0.035 0.000 1.050 256 D CB 1.284 42.078 40.800 -0.010 0.000 1.221 256 D HN 0.145 nan 8.370 nan 0.000 0.589 257 I N 1.690 122.196 120.570 -0.108 0.000 2.499 257 I HA 0.265 4.436 4.170 0.001 0.000 0.288 257 I C -0.578 175.367 176.117 -0.287 0.000 1.048 257 I CA -0.735 60.408 61.300 -0.260 0.000 1.062 257 I CB 2.066 39.831 38.000 -0.391 0.000 1.238 257 I HN 0.111 nan 8.210 nan 0.000 0.426 258 I N 6.104 126.509 120.570 -0.275 0.000 2.336 258 I HA 0.258 4.428 4.170 0.001 0.000 0.292 258 I C -0.621 175.328 176.117 -0.281 0.000 0.991 258 I CA -0.672 60.537 61.300 -0.152 0.000 1.227 258 I CB 1.035 39.017 38.000 -0.030 0.000 1.366 258 I HN 0.397 nan 8.210 nan 0.000 0.466 259 Y N 4.355 124.634 120.300 -0.036 0.000 2.425 259 Y HA 0.450 5.000 4.550 0.001 0.000 0.347 259 Y C 0.764 176.685 175.900 0.035 0.000 0.976 259 Y CA -0.594 57.461 58.100 -0.076 0.000 1.190 259 Y CB 1.092 39.401 38.460 -0.252 0.000 1.136 259 Y HN 0.636 nan 8.280 nan 0.000 0.517 260 A N 3.243 126.149 122.820 0.142 0.000 2.937 260 A HA 0.351 4.672 4.320 0.001 0.000 0.338 260 A C 0.018 177.711 177.584 0.182 0.000 1.273 260 A CA -0.448 51.714 52.037 0.209 0.000 0.937 260 A CB -0.446 18.679 19.000 0.208 0.000 1.133 260 A HN 0.777 nan 8.150 nan 0.000 0.491 261 D N -0.072 120.415 120.400 0.144 0.000 2.563 261 D HA 0.197 4.838 4.640 0.001 0.000 0.256 261 D C 0.873 177.241 176.300 0.114 0.000 1.400 261 D CA 0.597 54.517 54.000 -0.134 0.000 0.800 261 D CB -0.428 40.482 40.800 0.184 0.000 1.145 261 D HN 1.086 nan 8.370 nan 0.000 0.501 262 G N 0.346 109.357 108.800 0.352 0.000 2.179 262 G HA2 -0.103 3.858 3.960 0.001 0.000 0.260 262 G HA3 -0.103 3.858 3.960 0.001 0.000 0.260 262 G C 1.275 176.295 174.900 0.199 0.000 0.977 262 G CA 0.630 45.966 45.100 0.394 0.000 0.641 262 G HN 1.431 nan 8.290 nan 0.000 0.533 263 G N -0.818 108.074 108.800 0.152 0.000 2.159 263 G HA2 0.088 4.048 3.960 0.001 0.000 0.256 263 G HA3 0.088 4.048 3.960 0.001 0.000 0.256 263 G C 1.750 176.590 174.900 -0.100 0.000 0.977 263 G CA 1.327 46.452 45.100 0.041 0.000 0.652 263 G HN 2.108 nan 8.290 nan 0.000 0.531 264 A N 0.739 123.471 122.820 -0.146 0.000 1.948 264 A HA -0.157 4.163 4.320 0.001 0.000 0.220 264 A C 1.987 179.283 177.584 -0.480 0.000 1.177 264 A CA 2.370 54.143 52.037 -0.440 0.000 0.636 264 A CB -0.764 17.592 19.000 -1.073 0.000 0.815 264 A HN 1.475 nan 8.150 nan 0.000 0.449 265 H N -0.318 118.451 119.070 -0.503 0.000 2.559 265 H HA -0.002 4.554 4.556 0.001 0.000 0.273 265 H C 1.336 176.434 175.328 -0.384 0.000 1.000 265 H CA 1.659 57.413 56.048 -0.490 0.000 1.195 265 H CB -0.869 28.584 29.762 -0.515 0.000 1.368 265 H HN 0.506 nan 8.280 nan 0.000 0.592 266 T N -2.048 112.047 114.554 -0.766 0.000 3.086 266 T HA 0.146 4.496 4.350 0.001 0.000 0.250 266 T C 0.404 174.890 174.700 -0.356 0.000 1.074 266 T CA -0.414 61.308 62.100 -0.630 0.000 0.988 266 T CB 0.356 68.895 68.868 -0.548 0.000 0.988 266 T HN 0.157 nan 8.240 nan 0.000 0.530 267 Q N 0.350 119.962 119.800 -0.314 0.000 2.356 267 Q HA 0.499 4.840 4.340 0.001 0.000 0.270 267 Q C 0.102 175.976 176.000 -0.209 0.000 1.058 267 Q CA -0.646 55.023 55.803 -0.223 0.000 0.802 267 Q CB 2.650 31.276 28.738 -0.187 0.000 1.303 267 Q HN 0.155 nan 8.270 nan 0.000 0.444 268 L N 1.709 122.836 121.223 -0.160 0.000 2.130 268 L HA 0.245 4.585 4.340 0.001 0.000 0.200 268 L C 0.094 176.891 176.870 -0.121 0.000 1.075 268 L CA 1.398 56.154 54.840 -0.141 0.000 0.768 268 L CB 0.279 42.270 42.059 -0.113 0.000 0.933 268 L HN 0.598 nan 8.230 nan 0.000 0.451 269 L N 0.000 121.164 121.223 -0.099 0.000 2.949 269 L HA 0.000 4.340 4.340 0.001 0.000 0.249 269 L CA 0.000 54.794 54.840 -0.076 0.000 0.813 269 L CB 0.000 42.025 42.059 -0.057 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502