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 1dc5_1_B DATA FIRST_RESID 0 DATA SEQUENCE TIKVGINGFG RIGRIVFRAA QKRSDIEIVA INDLLXDADY MAYMLKYDST DATA SEQUENCE HGRFDGTVEV KDGHLIVNGK KIRVTAERDP ANLKWDEVGV DVVAEATGLF DATA SEQUENCE LTDETARKHI TAGAKKVVMT GPKDNTPMFV KGANFDKYAX GQDIVSNASC DATA SEQUENCE TTNCLAPLAK VINDNFGIIE GLMTTVHATT ATQKTVDGPS HKDWRGGRGA DATA SEQUENCE SQNIIPSSTG AAKAVGKVLP ELNGKLTGMA FRVPTPNVSV VDLTVRLEKA DATA SEQUENCE ATYEQIKAAV KAAAEGEMKG VLGYTEDDVV STDFNGEVCT SVFDAKAGIA DATA SEQUENCE LNDNFVKLVS WYDNETGYSN KVLDLIAHIS K 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.681 174.700 -0.031 0.000 1.109 0 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 0 T CB 0.000 68.853 68.868 -0.026 0.000 0.612 1 I N 1.678 122.224 120.570 -0.039 0.000 2.371 1 I HA 0.392 4.563 4.170 0.001 0.000 0.290 1 I C 0.099 176.187 176.117 -0.049 0.000 1.028 1 I CA -0.999 60.272 61.300 -0.048 0.000 1.345 1 I CB 0.758 38.722 38.000 -0.059 0.000 1.407 1 I HN 0.329 nan 8.210 nan 0.000 0.501 2 K N 6.237 126.608 120.400 -0.047 0.000 2.316 2 K HA 0.350 4.671 4.320 0.001 0.000 0.289 2 K C -0.502 176.053 176.600 -0.074 0.000 1.070 2 K CA -0.383 55.878 56.287 -0.043 0.000 0.928 2 K CB 1.420 33.906 32.500 -0.024 0.000 1.039 2 K HN 0.465 nan 8.250 nan 0.000 0.480 3 V N 1.351 121.222 119.914 -0.072 0.000 2.555 3 V HA 0.820 4.941 4.120 0.001 0.000 0.302 3 V C -0.246 175.785 176.094 -0.106 0.000 1.038 3 V CA -0.558 61.671 62.300 -0.119 0.000 0.887 3 V CB 1.762 33.529 31.823 -0.093 0.000 0.991 3 V HN 0.770 nan 8.190 nan 0.000 0.434 4 G N 6.832 115.472 108.800 -0.266 0.000 2.557 4 G HA2 0.617 4.577 3.960 0.001 0.000 0.310 4 G HA3 0.617 4.577 3.960 0.001 0.000 0.310 4 G C -0.771 173.943 174.900 -0.310 0.000 1.328 4 G CA -0.701 44.259 45.100 -0.235 0.000 0.945 4 G HN 0.821 nan 8.290 nan 0.000 0.494 5 I N 1.703 122.280 120.570 0.012 0.000 2.396 5 I HA 0.216 4.386 4.170 0.001 0.000 0.292 5 I C -0.291 175.953 176.117 0.211 0.000 0.999 5 I CA -0.851 60.496 61.300 0.079 0.000 1.310 5 I CB 1.807 39.922 38.000 0.192 0.000 1.404 5 I HN 0.308 nan 8.210 nan 0.000 0.496 6 N N 4.201 123.029 118.700 0.213 0.000 2.511 6 N HA 0.570 5.311 4.740 0.001 0.000 0.249 6 N C -0.511 175.184 175.510 0.309 0.000 0.971 6 N CA 0.087 53.343 53.050 0.343 0.000 0.938 6 N CB 1.261 40.028 38.487 0.465 0.000 1.131 6 N HN 0.908 nan 8.380 nan 0.000 0.505 7 G N 2.535 111.506 108.800 0.285 0.000 3.448 7 G HA2 -0.151 3.810 3.960 0.001 0.000 0.685 7 G HA3 -0.151 3.810 3.960 0.001 0.000 0.685 7 G C -0.989 174.090 174.900 0.298 0.000 1.151 7 G CA -0.856 44.397 45.100 0.254 0.000 1.023 7 G HN 0.425 nan 8.290 nan 0.000 0.499 8 F N 3.843 123.819 119.950 0.043 0.000 2.975 8 F HA 0.541 5.068 4.527 0.001 0.000 0.311 8 F C 1.186 176.972 175.800 -0.023 0.000 1.239 8 F CA -0.345 57.650 58.000 -0.009 0.000 1.282 8 F CB 0.095 39.054 39.000 -0.068 0.000 1.071 8 F HN 0.693 nan 8.300 nan 0.000 0.516 9 G N 0.688 109.476 108.800 -0.020 0.000 2.509 9 G HA2 0.134 4.094 3.960 0.001 0.000 0.269 9 G HA3 0.134 4.094 3.960 0.001 0.000 0.269 9 G C 1.089 175.906 174.900 -0.138 0.000 1.416 9 G CA -0.369 44.688 45.100 -0.071 0.000 1.052 9 G HN 0.105 nan 8.290 nan 0.000 0.542 10 R N -0.828 119.631 120.500 -0.068 0.000 2.103 10 R HA -0.092 4.249 4.340 0.001 0.000 0.242 10 R C 2.396 178.688 176.300 -0.014 0.000 1.142 10 R CA 0.914 56.987 56.100 -0.044 0.000 0.960 10 R CB -0.761 29.547 30.300 0.013 0.000 0.858 10 R HN 0.463 nan 8.270 nan 0.000 0.439 11 I N -0.782 119.810 120.570 0.036 0.000 2.277 11 I HA -0.052 4.118 4.170 0.001 0.000 0.243 11 I C 2.394 178.555 176.117 0.075 0.000 1.094 11 I CA 1.373 62.731 61.300 0.097 0.000 1.393 11 I CB -1.838 36.265 38.000 0.171 0.000 1.078 11 I HN 0.168 nan 8.210 nan 0.000 0.417 12 G N 1.356 110.198 108.800 0.070 0.000 2.469 12 G HA2 -0.251 3.709 3.960 0.001 0.000 0.220 12 G HA3 -0.251 3.709 3.960 0.001 0.000 0.220 12 G C 1.890 176.834 174.900 0.073 0.000 1.136 12 G CA 0.474 45.661 45.100 0.144 0.000 0.759 12 G HN 0.335 nan 8.290 nan 0.000 0.562 13 R N -0.400 119.915 120.500 -0.308 0.000 2.090 13 R HA 0.083 4.423 4.340 0.001 0.000 0.228 13 R C 2.423 178.677 176.300 -0.076 0.000 1.110 13 R CA 0.729 56.518 56.100 -0.519 0.000 0.973 13 R CB -0.261 29.531 30.300 -0.847 0.000 0.869 13 R HN 0.289 nan 8.270 nan 0.000 0.440 14 I N 1.093 121.640 120.570 -0.038 0.000 2.439 14 I HA -0.156 4.014 4.170 0.001 0.000 0.251 14 I C 2.552 178.698 176.117 0.049 0.000 1.139 14 I CA 1.023 62.322 61.300 -0.002 0.000 1.438 14 I CB -1.025 36.958 38.000 -0.028 0.000 1.085 14 I HN 0.016 nan 8.210 nan 0.000 0.427 15 V N -0.948 119.018 119.914 0.085 0.000 2.427 15 V HA -0.236 3.884 4.120 0.001 0.000 0.248 15 V C 2.471 178.625 176.094 0.101 0.000 1.051 15 V CA 1.254 63.600 62.300 0.076 0.000 1.048 15 V CB -1.371 30.499 31.823 0.079 0.000 0.666 15 V HN 0.256 nan 8.190 nan 0.000 0.456 16 F N 1.584 121.573 119.950 0.064 0.000 2.134 16 F HA -0.024 4.503 4.527 0.001 0.000 0.299 16 F C 2.595 178.434 175.800 0.065 0.000 1.097 16 F CA 2.081 60.138 58.000 0.095 0.000 1.264 16 F CB -0.287 38.848 39.000 0.224 0.000 1.001 16 F HN -0.012 nan 8.300 nan 0.000 0.479 17 R N -0.036 120.594 120.500 0.217 0.000 2.075 17 R HA -0.064 4.276 4.340 0.001 0.000 0.232 17 R C 2.427 178.759 176.300 0.053 0.000 1.126 17 R CA 1.138 57.347 56.100 0.182 0.000 0.963 17 R CB -0.722 29.698 30.300 0.199 0.000 0.858 17 R HN 0.396 nan 8.270 nan 0.000 0.435 18 A N 0.706 123.532 122.820 0.009 0.000 2.015 18 A HA -0.031 4.290 4.320 0.001 0.000 0.219 18 A C 2.225 179.778 177.584 -0.052 0.000 1.163 18 A CA 1.410 53.438 52.037 -0.016 0.000 0.646 18 A CB -0.356 18.634 19.000 -0.017 0.000 0.806 18 A HN 0.400 nan 8.150 nan 0.000 0.448 19 A N -0.773 121.985 122.820 -0.102 0.000 2.015 19 A HA -0.146 4.175 4.320 0.001 0.000 0.219 19 A C 1.991 179.487 177.584 -0.146 0.000 1.163 19 A CA 1.439 53.397 52.037 -0.132 0.000 0.646 19 A CB -0.379 18.515 19.000 -0.178 0.000 0.806 19 A HN 0.490 nan 8.150 nan 0.000 0.448 20 Q N 0.555 120.251 119.800 -0.173 0.000 2.226 20 Q HA -0.165 4.175 4.340 0.001 0.000 0.204 20 Q C 1.319 177.284 176.000 -0.058 0.000 0.975 20 Q CA 1.523 57.258 55.803 -0.112 0.000 0.866 20 Q CB -0.359 28.365 28.738 -0.023 0.000 0.915 20 Q HN 0.841 nan 8.270 nan 0.000 0.440 21 K N 0.498 120.870 120.400 -0.046 0.000 2.444 21 K HA 0.148 4.469 4.320 0.001 0.000 0.193 21 K C 0.424 177.004 176.600 -0.033 0.000 1.024 21 K CA 0.087 56.355 56.287 -0.033 0.000 1.077 21 K CB 0.490 32.976 32.500 -0.022 0.000 0.833 21 K HN 0.032 nan 8.250 nan 0.000 0.517 22 R N 0.819 121.294 120.500 -0.041 0.000 2.668 22 R HA 0.161 4.502 4.340 0.001 0.000 0.279 22 R C 0.974 177.253 176.300 -0.035 0.000 0.976 22 R CA -0.127 55.952 56.100 -0.035 0.000 0.978 22 R CB 1.499 31.777 30.300 -0.037 0.000 1.133 22 R HN 0.115 nan 8.270 nan 0.000 0.484 23 S N -0.324 115.359 115.700 -0.027 0.000 2.470 23 S HA -0.095 4.376 4.470 0.001 0.000 0.222 23 S C 1.092 175.676 174.600 -0.026 0.000 1.024 23 S CA 0.464 58.649 58.200 -0.025 0.000 0.931 23 S CB 0.077 63.265 63.200 -0.019 0.000 0.791 23 S HN 0.763 nan 8.310 nan 0.000 0.513 24 D N 1.165 121.549 120.400 -0.026 0.000 2.277 24 D HA 0.086 4.727 4.640 0.001 0.000 0.208 24 D C 0.540 176.819 176.300 -0.035 0.000 0.962 24 D CA 0.245 54.228 54.000 -0.028 0.000 0.865 24 D CB -0.084 40.702 40.800 -0.024 0.000 0.939 24 D HN 0.409 nan 8.370 nan 0.000 0.510 25 I N 0.663 121.209 120.570 -0.041 0.000 2.562 25 I HA 0.217 4.387 4.170 0.001 0.000 0.301 25 I C -0.174 175.911 176.117 -0.053 0.000 1.003 25 I CA -0.646 60.624 61.300 -0.049 0.000 1.127 25 I CB 2.163 40.130 38.000 -0.056 0.000 1.304 25 I HN -0.279 nan 8.210 nan 0.000 0.446 26 E N 6.255 126.426 120.200 -0.049 0.000 2.241 26 E HA 0.425 4.776 4.350 0.001 0.000 0.263 26 E C -1.063 175.517 176.600 -0.032 0.000 0.882 26 E CA -0.573 55.803 56.400 -0.041 0.000 0.769 26 E CB 2.356 32.041 29.700 -0.024 0.000 1.185 26 E HN 0.322 nan 8.360 nan 0.000 0.415 27 I N 3.429 123.981 120.570 -0.030 0.000 2.312 27 I HA 0.101 4.271 4.170 0.001 0.000 0.291 27 I C 1.431 177.589 176.117 0.069 0.000 1.031 27 I CA -0.296 61.020 61.300 0.027 0.000 1.293 27 I CB 0.737 38.772 38.000 0.059 0.000 1.403 27 I HN 0.280 nan 8.210 nan 0.000 0.484 28 V N 2.683 122.638 119.914 0.070 0.000 3.477 28 V HA 0.722 4.842 4.120 0.001 0.000 0.297 28 V C 0.431 176.584 176.094 0.098 0.000 1.433 28 V CA 0.146 62.489 62.300 0.072 0.000 1.052 28 V CB 0.384 32.236 31.823 0.049 0.000 0.895 28 V HN 0.780 nan 8.190 nan 0.000 0.438 29 A N 0.195 123.102 122.820 0.144 0.000 2.605 29 A HA 0.858 5.179 4.320 0.001 0.000 0.294 29 A C -1.447 176.250 177.584 0.187 0.000 1.062 29 A CA -0.484 51.662 52.037 0.181 0.000 0.682 29 A CB 1.566 20.754 19.000 0.312 0.000 1.278 29 A HN 0.316 nan 8.150 nan 0.000 0.410 30 I N 1.399 122.025 120.570 0.094 0.000 2.569 30 I HA 0.387 4.557 4.170 0.001 0.000 0.290 30 I C -0.693 175.442 176.117 0.030 0.000 1.088 30 I CA -0.553 60.754 61.300 0.012 0.000 1.047 30 I CB 2.533 40.346 38.000 -0.311 0.000 1.237 30 I HN 0.710 nan 8.210 nan 0.000 0.421 31 N N 4.202 122.974 118.700 0.120 0.000 2.314 31 N HA 0.632 5.373 4.740 0.001 0.000 0.294 31 N C -1.718 173.860 175.510 0.114 0.000 1.029 31 N CA -0.180 52.919 53.050 0.081 0.000 0.845 31 N CB 1.583 40.123 38.487 0.087 0.000 1.321 31 N HN 0.567 nan 8.380 nan 0.000 0.481 32 D N 1.779 122.225 120.400 0.076 0.000 2.912 32 D HA 0.102 4.743 4.640 0.001 0.000 0.263 32 D C -1.241 175.103 176.300 0.073 0.000 1.152 32 D CA -0.503 53.559 54.000 0.103 0.000 0.728 32 D CB 0.887 41.763 40.800 0.126 0.000 1.337 32 D HN 0.331 nan 8.370 nan 0.000 0.435 33 L N 2.705 123.980 121.223 0.087 0.000 2.533 33 L HA 0.271 4.612 4.340 0.001 0.000 0.239 33 L C -0.350 176.577 176.870 0.096 0.000 1.376 33 L CA 0.324 55.209 54.840 0.077 0.000 1.240 33 L CB -1.457 40.648 42.059 0.077 0.000 1.487 33 L HN 0.250 nan 8.230 nan 0.000 0.419 37 A N 1.560 124.384 122.820 0.007 0.000 1.917 37 A HA -0.235 4.086 4.320 0.001 0.000 0.219 37 A C 1.491 179.102 177.584 0.046 0.000 1.182 37 A CA 2.586 54.615 52.037 -0.014 0.000 0.633 37 A CB -0.403 18.563 19.000 -0.057 0.000 0.819 37 A HN 0.676 nan 8.150 nan 0.000 0.448 38 D N -2.132 118.314 120.400 0.077 0.000 2.219 38 D HA -0.190 4.451 4.640 0.001 0.000 0.205 38 D C 1.688 178.129 176.300 0.234 0.000 0.970 38 D CA 1.256 55.328 54.000 0.119 0.000 0.851 38 D CB -0.619 40.229 40.800 0.080 0.000 0.943 38 D HN 0.475 nan 8.370 nan 0.000 0.488 39 Y N 1.020 121.366 120.300 0.076 0.000 2.243 39 Y HA 0.142 4.693 4.550 0.001 0.000 0.293 39 Y C 2.400 178.414 175.900 0.190 0.000 1.124 39 Y CA 0.643 58.826 58.100 0.139 0.000 1.159 39 Y CB -0.491 38.028 38.460 0.099 0.000 1.008 39 Y HN -0.132 nan 8.280 nan 0.000 0.527 40 M N -0.627 119.054 119.600 0.136 0.000 2.149 40 M HA -0.250 4.231 4.480 0.001 0.000 0.261 40 M C 2.322 178.668 176.300 0.077 0.000 1.064 40 M CA 1.886 57.212 55.300 0.044 0.000 1.102 40 M CB -0.448 32.071 32.600 -0.135 0.000 1.369 40 M HN 0.339 nan 8.290 nan 0.000 0.408 41 A N -0.878 121.991 122.820 0.082 0.000 1.930 41 A HA -0.205 4.116 4.320 0.001 0.000 0.217 41 A C 1.928 179.595 177.584 0.138 0.000 1.175 41 A CA 1.233 53.311 52.037 0.068 0.000 0.627 41 A CB -0.916 18.137 19.000 0.089 0.000 0.815 41 A HN 0.612 nan 8.150 nan 0.000 0.443 42 Y N -0.106 120.283 120.300 0.148 0.000 2.200 42 Y HA -0.099 4.452 4.550 0.001 0.000 0.290 42 Y C 2.195 178.215 175.900 0.199 0.000 1.137 42 Y CA 1.978 60.221 58.100 0.238 0.000 1.163 42 Y CB -0.325 38.331 38.460 0.326 0.000 0.988 42 Y HN 0.245 nan 8.280 nan 0.000 0.518 43 M N -0.709 118.866 119.600 -0.043 0.000 2.296 43 M HA -0.130 4.351 4.480 0.001 0.000 0.265 43 M C 2.007 178.173 176.300 -0.223 0.000 1.064 43 M CA 1.500 56.666 55.300 -0.222 0.000 1.109 43 M CB -0.183 32.277 32.600 -0.232 0.000 1.396 43 M HN 0.472 nan 8.290 nan 0.000 0.430 44 L N -0.066 121.069 121.223 -0.147 0.000 2.162 44 L HA -0.044 4.296 4.340 0.001 0.000 0.205 44 L C 2.080 178.820 176.870 -0.218 0.000 1.086 44 L CA 1.669 56.370 54.840 -0.231 0.000 0.778 44 L CB -0.279 41.608 42.059 -0.288 0.000 0.928 44 L HN 0.037 nan 8.230 nan 0.000 0.446 45 K N -1.084 119.211 120.400 -0.174 0.000 2.026 45 K HA -0.101 4.219 4.320 0.001 0.000 0.208 45 K C -0.376 175.969 176.600 -0.423 0.000 1.048 45 K CA 1.339 57.474 56.287 -0.253 0.000 0.929 45 K CB -0.124 32.172 32.500 -0.341 0.000 0.713 45 K HN 0.194 nan 8.250 nan 0.000 0.439 46 Y N -0.096 120.118 120.300 -0.143 0.000 2.364 46 Y HA 0.308 4.858 4.550 0.001 0.000 0.340 46 Y C -0.971 174.842 175.900 -0.144 0.000 0.975 46 Y CA -1.326 56.694 58.100 -0.133 0.000 1.089 46 Y CB 1.772 40.114 38.460 -0.197 0.000 1.192 46 Y HN -0.103 nan 8.280 nan 0.000 0.454 47 D N 0.092 120.546 120.400 0.090 0.000 2.788 47 D HA 0.338 4.979 4.640 0.001 0.000 0.247 47 D C 0.102 176.426 176.300 0.040 0.000 1.236 47 D CA -0.182 53.845 54.000 0.045 0.000 0.898 47 D CB 1.560 42.410 40.800 0.083 0.000 1.401 47 D HN 0.448 nan 8.370 nan 0.000 0.549 48 S N 1.171 116.876 115.700 0.007 0.000 2.400 48 S HA -0.131 4.340 4.470 0.001 0.000 0.232 48 S C 1.605 176.169 174.600 -0.060 0.000 1.025 48 S CA 1.464 59.657 58.200 -0.010 0.000 0.993 48 S CB 0.008 63.201 63.200 -0.012 0.000 0.808 48 S HN 0.657 nan 8.310 nan 0.000 0.478 49 T N 0.023 114.499 114.554 -0.131 0.000 3.010 49 T HA 0.079 4.429 4.350 0.001 0.000 0.252 49 T C 1.099 175.517 174.700 -0.470 0.000 1.047 49 T CA 0.599 62.504 62.100 -0.325 0.000 1.140 49 T CB -0.112 68.462 68.868 -0.490 0.000 0.885 49 T HN 0.461 nan 8.240 nan 0.000 0.464 50 H N 0.607 119.692 119.070 0.025 0.000 2.594 50 H HA 0.464 5.021 4.556 0.001 0.000 0.279 50 H C 1.467 176.820 175.328 0.042 0.000 1.042 50 H CA 0.431 56.499 56.048 0.033 0.000 1.177 50 H CB 0.194 29.980 29.762 0.041 0.000 1.524 50 H HN 0.502 nan 8.280 nan 0.000 0.537 51 G N 2.007 110.869 108.800 0.103 0.000 2.760 51 G HA2 -0.233 3.728 3.960 0.001 0.000 0.246 51 G HA3 -0.233 3.728 3.960 0.001 0.000 0.246 51 G C -0.294 174.673 174.900 0.112 0.000 1.359 51 G CA -0.859 44.300 45.100 0.097 0.000 0.861 51 G HN 0.283 nan 8.290 nan 0.000 0.541 52 R N -0.640 119.914 120.500 0.090 0.000 2.641 52 R HA 0.363 4.703 4.340 0.001 0.000 0.269 52 R C 0.369 176.725 176.300 0.093 0.000 1.074 52 R CA -0.502 55.621 56.100 0.038 0.000 1.133 52 R CB 0.315 30.605 30.300 -0.017 0.000 1.029 52 R HN 0.567 nan 8.270 nan 0.000 0.488 53 F N 2.255 122.151 119.950 -0.091 0.000 2.602 53 F HA -0.085 4.442 4.527 0.001 0.000 0.385 53 F C 0.616 176.406 175.800 -0.017 0.000 1.063 53 F CA -0.559 57.423 58.000 -0.029 0.000 1.233 53 F CB 0.105 39.091 39.000 -0.023 0.000 1.067 53 F HN 0.454 nan 8.300 nan 0.000 0.564 54 D N 4.601 124.764 120.400 -0.395 0.000 2.688 54 D HA 0.415 5.056 4.640 0.001 0.000 0.228 54 D C 0.141 175.934 176.300 -0.846 0.000 1.116 54 D CA 0.597 54.328 54.000 -0.448 0.000 1.023 54 D CB -0.554 40.111 40.800 -0.225 0.000 1.100 54 D HN 0.790 nan 8.370 nan 0.000 0.487 55 G N -0.215 108.004 108.800 -0.969 0.000 2.342 55 G HA2 0.397 4.358 3.960 0.001 0.000 0.297 55 G HA3 0.397 4.358 3.960 0.001 0.000 0.297 55 G C -0.867 173.849 174.900 -0.307 0.000 1.313 55 G CA -0.332 44.300 45.100 -0.781 0.000 0.830 55 G HN 0.237 nan 8.290 nan 0.000 0.506 56 T N -2.388 112.146 114.554 -0.034 0.000 2.859 56 T HA 0.772 5.123 4.350 0.001 0.000 0.281 56 T C -0.823 174.030 174.700 0.255 0.000 1.005 56 T CA -0.595 61.567 62.100 0.104 0.000 1.025 56 T CB 1.735 70.638 68.868 0.059 0.000 0.977 56 T HN 1.922 nan 8.240 nan 0.000 0.458 57 V N 2.915 122.961 119.914 0.220 0.000 2.891 57 V HA 0.746 4.867 4.120 0.001 0.000 0.304 57 V C -1.636 174.534 176.094 0.126 0.000 1.171 57 V CA -0.554 61.865 62.300 0.198 0.000 0.943 57 V CB 1.755 33.698 31.823 0.200 0.000 1.037 57 V HN 1.275 nan 8.190 nan 0.000 0.427 58 E N 4.966 125.227 120.200 0.102 0.000 2.408 58 E HA 0.680 5.031 4.350 0.001 0.000 0.275 58 E C -1.932 174.711 176.600 0.070 0.000 0.935 58 E CA -0.845 55.605 56.400 0.083 0.000 0.775 58 E CB 2.468 32.213 29.700 0.074 0.000 1.277 58 E HN 0.447 nan 8.360 nan 0.000 0.455 59 V N 1.426 121.378 119.914 0.063 0.000 2.481 59 V HA 0.519 4.640 4.120 0.001 0.000 0.286 59 V C -0.260 175.863 176.094 0.049 0.000 1.042 59 V CA -0.398 61.932 62.300 0.051 0.000 0.928 59 V CB 1.139 32.988 31.823 0.044 0.000 0.986 59 V HN 0.762 nan 8.190 nan 0.000 0.462 60 K N 3.024 123.456 120.400 0.053 0.000 2.589 60 K HA 0.403 4.724 4.320 0.001 0.000 0.253 60 K C -0.659 175.982 176.600 0.068 0.000 0.974 60 K CA -0.387 55.933 56.287 0.054 0.000 0.835 60 K CB 1.141 33.676 32.500 0.059 0.000 1.272 60 K HN 0.542 nan 8.250 nan 0.000 0.444 61 D N 3.200 123.626 120.400 0.043 0.000 3.041 61 D HA -0.155 4.485 4.640 0.001 0.000 0.220 61 D C 0.716 177.005 176.300 -0.019 0.000 1.157 61 D CA 2.451 56.479 54.000 0.047 0.000 0.876 61 D CB -0.971 39.895 40.800 0.109 0.000 1.107 61 D HN 1.117 nan 8.370 nan 0.000 0.422 62 G N -1.597 107.154 108.800 -0.082 0.000 2.176 62 G HA2 -0.314 3.647 3.960 0.001 0.000 0.253 62 G HA3 -0.314 3.647 3.960 0.001 0.000 0.253 62 G C 0.250 174.911 174.900 -0.399 0.000 0.979 62 G CA 0.505 45.469 45.100 -0.226 0.000 0.641 62 G HN 0.601 nan 8.290 nan 0.000 0.530 63 H N -0.782 118.284 119.070 -0.007 0.000 2.754 63 H HA 0.751 5.307 4.556 0.001 0.000 0.352 63 H C 0.313 175.635 175.328 -0.009 0.000 1.213 63 H CA -0.338 55.701 56.048 -0.015 0.000 1.244 63 H CB 1.398 31.154 29.762 -0.010 0.000 1.843 63 H HN 0.195 nan 8.280 nan 0.000 0.587 64 L N 1.119 122.422 121.223 0.132 0.000 2.330 64 L HA 0.478 4.819 4.340 0.001 0.000 0.271 64 L C -0.563 176.358 176.870 0.084 0.000 1.013 64 L CA -0.872 54.009 54.840 0.069 0.000 0.816 64 L CB 1.477 43.537 42.059 0.001 0.000 1.287 64 L HN 0.254 nan 8.230 nan 0.000 0.435 65 I N 1.995 122.615 120.570 0.085 0.000 2.411 65 I HA 0.369 4.540 4.170 0.001 0.000 0.284 65 I C -0.702 175.490 176.117 0.125 0.000 1.012 65 I CA -0.207 61.149 61.300 0.092 0.000 1.119 65 I CB 1.895 39.942 38.000 0.078 0.000 1.261 65 I HN 0.160 nan 8.210 nan 0.000 0.448 66 V N 6.505 126.517 119.914 0.164 0.000 2.409 66 V HA 0.399 4.520 4.120 0.001 0.000 0.291 66 V C -0.002 176.222 176.094 0.216 0.000 1.020 66 V CA -0.861 61.591 62.300 0.254 0.000 0.848 66 V CB 1.390 33.453 31.823 0.399 0.000 0.990 66 V HN 0.820 nan 8.190 nan 0.000 0.430 67 N N 4.211 123.027 118.700 0.193 0.000 2.714 67 N HA -0.212 4.528 4.740 0.001 0.000 0.253 67 N C 1.235 176.791 175.510 0.078 0.000 1.024 67 N CA 1.446 54.563 53.050 0.112 0.000 0.726 67 N CB -1.015 37.533 38.487 0.103 0.000 0.908 67 N HN 1.519 nan 8.380 nan 0.000 0.542 68 G N -1.805 107.039 108.800 0.074 0.000 2.189 68 G HA2 -0.387 3.574 3.960 0.001 0.000 0.267 68 G HA3 -0.387 3.574 3.960 0.001 0.000 0.267 68 G C 0.176 175.107 174.900 0.051 0.000 0.975 68 G CA 1.191 46.323 45.100 0.053 0.000 0.644 68 G HN 0.538 nan 8.290 nan 0.000 0.537 69 K N 0.193 120.633 120.400 0.067 0.000 2.270 69 K HA 0.579 4.900 4.320 0.001 0.000 0.255 69 K C 0.137 176.776 176.600 0.065 0.000 0.936 69 K CA -0.721 55.599 56.287 0.056 0.000 0.809 69 K CB 1.514 34.045 32.500 0.052 0.000 1.131 69 K HN 0.159 nan 8.250 nan 0.000 0.427 70 K N 3.263 123.687 120.400 0.040 0.000 2.322 70 K HA 0.294 4.615 4.320 0.001 0.000 0.283 70 K C -0.796 175.820 176.600 0.025 0.000 1.042 70 K CA -0.197 56.108 56.287 0.029 0.000 0.958 70 K CB 0.452 32.947 32.500 -0.009 0.000 0.984 70 K HN 0.506 nan 8.250 nan 0.000 0.473 71 I N 4.088 124.683 120.570 0.042 0.000 2.433 71 I HA 0.270 4.441 4.170 0.001 0.000 0.292 71 I C 0.130 176.267 176.117 0.033 0.000 1.001 71 I CA -0.821 60.508 61.300 0.048 0.000 1.119 71 I CB 1.759 39.809 38.000 0.083 0.000 1.289 71 I HN 0.528 nan 8.210 nan 0.000 0.438 72 R N 5.443 125.945 120.500 0.004 0.000 2.351 72 R HA 0.367 4.708 4.340 0.001 0.000 0.318 72 R C -1.230 175.165 176.300 0.157 0.000 1.055 72 R CA -0.204 55.907 56.100 0.018 0.000 0.968 72 R CB 0.687 30.962 30.300 -0.043 0.000 0.974 72 R HN 0.407 nan 8.270 nan 0.000 0.439 73 V N 5.431 125.564 119.914 0.364 0.000 2.350 73 V HA 0.251 4.371 4.120 0.001 0.000 0.276 73 V C 0.224 176.330 176.094 0.019 0.000 1.028 73 V CA -0.286 62.062 62.300 0.080 0.000 0.860 73 V CB 1.500 33.306 31.823 -0.029 0.000 0.990 73 V HN 0.976 nan 8.190 nan 0.000 0.453 74 T N 2.004 116.543 114.554 -0.024 0.000 2.910 74 T HA 0.833 5.184 4.350 0.001 0.000 0.287 74 T C -0.134 174.542 174.700 -0.040 0.000 1.050 74 T CA -0.430 61.640 62.100 -0.051 0.000 1.011 74 T CB 2.304 71.103 68.868 -0.114 0.000 1.195 74 T HN 0.780 nan 8.240 nan 0.000 0.540 75 A N 0.694 123.492 122.820 -0.036 0.000 3.365 75 A HA 0.590 4.910 4.320 0.001 0.000 0.258 75 A C -0.354 177.228 177.584 -0.003 0.000 0.964 75 A CA -0.477 51.557 52.037 -0.005 0.000 0.988 75 A CB -0.051 18.948 19.000 -0.002 0.000 1.193 75 A HN 0.621 nan 8.150 nan 0.000 0.508 76 E N 0.422 120.614 120.200 -0.014 0.000 2.130 76 E HA 0.460 4.811 4.350 0.001 0.000 0.284 76 E C 0.987 177.611 176.600 0.040 0.000 1.018 76 E CA -0.328 56.064 56.400 -0.014 0.000 0.817 76 E CB 0.692 30.346 29.700 -0.077 0.000 1.078 76 E HN 0.458 nan 8.360 nan 0.000 0.396 77 R N 1.957 122.487 120.500 0.049 0.000 2.119 77 R HA 0.024 4.365 4.340 0.001 0.000 0.222 77 R C 0.108 176.472 176.300 0.108 0.000 1.088 77 R CA 0.847 57.004 56.100 0.095 0.000 0.984 77 R CB 0.154 30.499 30.300 0.075 0.000 0.884 77 R HN 0.322 nan 8.270 nan 0.000 0.447 78 D N 0.419 120.844 120.400 0.042 0.000 2.427 78 D HA 0.147 4.787 4.640 0.001 0.000 0.226 78 D C -1.960 174.304 176.300 -0.059 0.000 1.076 78 D CA -2.843 51.159 54.000 0.003 0.000 0.849 78 D CB 1.516 42.316 40.800 0.001 0.000 1.052 78 D HN -0.227 nan 8.370 nan 0.000 0.515 79 P HA -0.144 nan 4.420 nan 0.000 0.217 79 P C 0.708 177.993 177.300 -0.025 0.000 1.151 79 P CA 1.229 64.258 63.100 -0.119 0.000 0.849 79 P CB 0.109 31.474 31.700 -0.559 0.000 0.787 80 A N -1.361 121.417 122.820 -0.071 0.000 2.223 80 A HA -0.037 4.284 4.320 0.001 0.000 0.222 80 A C 1.481 179.047 177.584 -0.031 0.000 1.317 80 A CA 0.807 52.832 52.037 -0.021 0.000 0.985 80 A CB -1.179 17.804 19.000 -0.028 0.000 0.858 80 A HN 0.119 nan 8.150 nan 0.000 0.496 81 N N -1.293 117.368 118.700 -0.065 0.000 2.168 81 N HA 0.152 4.893 4.740 0.001 0.000 0.216 81 N C 1.097 176.504 175.510 -0.171 0.000 1.259 81 N CA 0.010 53.007 53.050 -0.088 0.000 0.902 81 N CB 0.110 38.554 38.487 -0.071 0.000 1.079 81 N HN 0.422 nan 8.380 nan 0.000 0.507 82 L N 1.065 122.119 121.223 -0.281 0.000 2.447 82 L HA -0.043 4.298 4.340 0.001 0.000 0.225 82 L C 0.169 176.665 176.870 -0.624 0.000 1.148 82 L CA 0.657 55.124 54.840 -0.622 0.000 0.808 82 L CB -0.465 40.890 42.059 -1.173 0.000 0.928 82 L HN 0.025 nan 8.230 nan 0.000 0.448 83 K N -0.908 119.307 120.400 -0.309 0.000 3.356 83 K HA -0.253 4.068 4.320 0.001 0.000 0.270 83 K C 0.477 177.011 176.600 -0.111 0.000 0.901 83 K CA 0.442 56.639 56.287 -0.150 0.000 0.688 83 K CB -1.414 31.017 32.500 -0.114 0.000 1.460 83 K HN 0.389 nan 8.250 nan 0.000 0.458 84 W N 0.711 122.002 121.300 -0.014 0.000 2.350 84 W HA -0.224 4.437 4.660 0.001 0.000 0.289 84 W C 2.164 178.666 176.519 -0.027 0.000 1.215 84 W CA 1.004 58.330 57.345 -0.032 0.000 1.236 84 W CB -0.205 29.223 29.460 -0.054 0.000 1.130 84 W HN 0.527 nan 8.180 nan 0.000 0.541 85 D N 0.817 121.339 120.400 0.203 0.000 2.182 85 D HA -0.236 4.405 4.640 0.001 0.000 0.201 85 D C 1.339 177.682 176.300 0.071 0.000 0.986 85 D CA 1.677 55.744 54.000 0.112 0.000 0.847 85 D CB -0.985 39.861 40.800 0.077 0.000 0.942 85 D HN 0.317 nan 8.370 nan 0.000 0.467 86 E N 0.108 120.339 120.200 0.052 0.000 2.209 86 E HA -0.108 4.242 4.350 0.001 0.000 0.196 86 E C 2.099 178.712 176.600 0.021 0.000 0.993 86 E CA 1.458 57.870 56.400 0.020 0.000 0.819 86 E CB 0.108 29.803 29.700 -0.008 0.000 0.745 86 E HN 0.425 nan 8.360 nan 0.000 0.477 87 V N -2.215 117.730 119.914 0.051 0.000 3.660 87 V HA 0.328 4.449 4.120 0.001 0.000 0.276 87 V C 1.323 177.449 176.094 0.052 0.000 1.317 87 V CA 0.318 62.644 62.300 0.044 0.000 1.097 87 V CB 0.238 32.101 31.823 0.067 0.000 0.863 87 V HN 0.277 nan 8.190 nan 0.000 0.438 88 G N 0.847 109.686 108.800 0.066 0.000 2.149 88 G HA2 -0.207 3.754 3.960 0.001 0.000 0.235 88 G HA3 -0.207 3.754 3.960 0.001 0.000 0.235 88 G C 0.052 174.976 174.900 0.040 0.000 1.018 88 G CA 0.030 45.158 45.100 0.046 0.000 0.728 88 G HN 0.487 nan 8.290 nan 0.000 0.508 89 V N 0.913 120.873 119.914 0.077 0.000 2.540 89 V HA 0.101 4.222 4.120 0.001 0.000 0.297 89 V C 1.402 177.460 176.094 -0.060 0.000 1.024 89 V CA 0.887 63.187 62.300 -0.001 0.000 1.105 89 V CB 1.008 32.819 31.823 -0.020 0.000 0.938 89 V HN 0.408 nan 8.190 nan 0.000 0.482 90 D N 3.289 123.635 120.400 -0.090 0.000 2.214 90 D HA 0.066 4.706 4.640 0.001 0.000 0.217 90 D C 0.289 176.507 176.300 -0.138 0.000 0.973 90 D CA 1.124 55.071 54.000 -0.088 0.000 0.880 90 D CB 0.482 41.239 40.800 -0.072 0.000 1.031 90 D HN 0.389 nan 8.370 nan 0.000 0.468 91 V N 1.754 121.562 119.914 -0.175 0.000 2.495 91 V HA 0.307 4.428 4.120 0.001 0.000 0.298 91 V C 0.058 175.957 176.094 -0.326 0.000 1.031 91 V CA -0.761 61.413 62.300 -0.210 0.000 0.871 91 V CB 2.561 34.291 31.823 -0.156 0.000 0.988 91 V HN -0.192 nan 8.190 nan 0.000 0.432 92 V N 3.643 123.303 119.914 -0.424 0.000 2.427 92 V HA 0.634 4.755 4.120 0.001 0.000 0.286 92 V C 0.593 176.495 176.094 -0.321 0.000 1.034 92 V CA -0.410 61.516 62.300 -0.623 0.000 0.893 92 V CB 1.760 32.930 31.823 -1.088 0.000 0.982 92 V HN 1.012 nan 8.190 nan 0.000 0.452 93 A N 3.865 126.545 122.820 -0.234 0.000 2.391 93 A HA 0.465 4.786 4.320 0.001 0.000 0.316 93 A C 0.238 177.835 177.584 0.022 0.000 1.381 93 A CA -0.290 51.709 52.037 -0.063 0.000 0.998 93 A CB 0.001 18.994 19.000 -0.012 0.000 1.147 93 A HN 0.758 nan 8.150 nan 0.000 0.545 94 E N 2.836 123.095 120.200 0.098 0.000 1.802 94 E HA 0.402 4.752 4.350 0.001 0.000 0.265 94 E C 0.474 177.212 176.600 0.231 0.000 1.168 94 E CA 0.210 56.755 56.400 0.241 0.000 1.033 94 E CB -0.008 29.868 29.700 0.292 0.000 1.095 94 E HN 0.532 nan 8.360 nan 0.000 0.436 95 A N 3.363 126.319 122.820 0.226 0.000 2.708 95 A HA 0.114 4.435 4.320 0.001 0.000 0.293 95 A C 1.321 179.018 177.584 0.189 0.000 1.303 95 A CA 0.262 52.418 52.037 0.198 0.000 0.949 95 A CB -0.364 18.745 19.000 0.182 0.000 1.121 95 A HN 0.499 nan 8.150 nan 0.000 0.542 96 T N -5.114 109.570 114.554 0.217 0.000 3.044 96 T HA 0.353 4.704 4.350 0.001 0.000 0.250 96 T C 1.571 176.296 174.700 0.041 0.000 1.081 96 T CA 1.176 63.367 62.100 0.150 0.000 1.040 96 T CB -0.031 68.963 68.868 0.211 0.000 0.962 96 T HN 1.561 nan 8.240 nan 0.000 0.506 97 G N 1.024 109.857 108.800 0.055 0.000 2.196 97 G HA2 -0.238 3.723 3.960 0.001 0.000 0.268 97 G HA3 -0.238 3.723 3.960 0.001 0.000 0.268 97 G C 0.563 175.405 174.900 -0.097 0.000 0.975 97 G CA 0.557 45.658 45.100 0.002 0.000 0.648 97 G HN 0.505 nan 8.290 nan 0.000 0.538 98 L N -1.034 120.043 121.223 -0.244 0.000 2.463 98 L HA 0.505 4.846 4.340 0.001 0.000 0.219 98 L C 0.775 177.201 176.870 -0.740 0.000 1.088 98 L CA 0.647 55.133 54.840 -0.590 0.000 0.849 98 L CB -0.099 41.389 42.059 -0.952 0.000 1.012 98 L HN 0.245 nan 8.230 nan 0.000 0.468 99 F N -0.882 119.089 119.950 0.035 0.000 2.542 99 F HA 0.332 4.860 4.527 0.001 0.000 0.323 99 F C 0.653 176.470 175.800 0.028 0.000 1.411 99 F CA -0.322 57.687 58.000 0.015 0.000 1.124 99 F CB -0.261 38.725 39.000 -0.023 0.000 1.331 99 F HN -0.248 nan 8.300 nan 0.000 0.560 100 L N 1.387 122.684 121.223 0.123 0.000 2.715 100 L HA 0.196 4.537 4.340 0.001 0.000 0.238 100 L C 0.562 177.484 176.870 0.086 0.000 1.212 100 L CA 0.033 54.934 54.840 0.101 0.000 1.017 100 L CB -0.684 41.411 42.059 0.060 0.000 1.269 100 L HN 0.461 nan 8.230 nan 0.000 0.452 101 T N -6.498 108.117 114.554 0.101 0.000 2.903 101 T HA 0.187 4.537 4.350 0.001 0.000 0.299 101 T C 0.465 175.213 174.700 0.080 0.000 1.093 101 T CA -0.695 61.451 62.100 0.077 0.000 1.002 101 T CB 2.402 71.309 68.868 0.064 0.000 1.127 101 T HN 0.115 nan 8.240 nan 0.000 0.488 102 D N 0.878 121.316 120.400 0.064 0.000 2.133 102 D HA -0.222 4.419 4.640 0.001 0.000 0.192 102 D C 1.704 178.033 176.300 0.049 0.000 1.001 102 D CA 2.008 56.043 54.000 0.058 0.000 0.844 102 D CB 0.032 40.862 40.800 0.050 0.000 0.944 102 D HN 0.744 nan 8.370 nan 0.000 0.447 103 E N -0.994 119.234 120.200 0.048 0.000 2.049 103 E HA -0.243 4.107 4.350 0.001 0.000 0.198 103 E C 2.142 178.766 176.600 0.040 0.000 1.007 103 E CA 2.153 58.578 56.400 0.041 0.000 0.809 103 E CB -0.152 29.574 29.700 0.044 0.000 0.749 103 E HN 0.604 nan 8.360 nan 0.000 0.450 104 T N -1.272 113.326 114.554 0.073 0.000 2.732 104 T HA 0.028 4.378 4.350 0.001 0.000 0.261 104 T C 2.109 176.792 174.700 -0.029 0.000 1.040 104 T CA 1.218 63.378 62.100 0.099 0.000 1.145 104 T CB -0.460 68.586 68.868 0.297 0.000 0.866 104 T HN 0.185 nan 8.240 nan 0.000 0.427 105 A N 1.754 124.591 122.820 0.028 0.000 1.978 105 A HA -0.070 4.251 4.320 0.001 0.000 0.220 105 A C 2.488 180.042 177.584 -0.050 0.000 1.170 105 A CA 1.813 53.834 52.037 -0.027 0.000 0.636 105 A CB -0.869 18.180 19.000 0.081 0.000 0.810 105 A HN 0.542 nan 8.150 nan 0.000 0.448 106 R N 0.014 120.509 120.500 -0.008 0.000 2.152 106 R HA -0.081 4.260 4.340 0.001 0.000 0.232 106 R C 1.732 178.036 176.300 0.005 0.000 1.117 106 R CA 1.363 57.474 56.100 0.018 0.000 0.981 106 R CB -0.210 30.105 30.300 0.025 0.000 0.870 106 R HN 0.505 nan 8.270 nan 0.000 0.451 107 K N -0.699 119.658 120.400 -0.071 0.000 2.442 107 K HA -0.192 4.128 4.320 0.001 0.000 0.200 107 K C 1.399 178.010 176.600 0.018 0.000 1.045 107 K CA 0.922 57.163 56.287 -0.076 0.000 0.937 107 K CB -0.111 32.276 32.500 -0.188 0.000 0.757 107 K HN 0.353 nan 8.250 nan 0.000 0.474 108 H N 0.452 119.547 119.070 0.041 0.000 2.384 108 H HA 0.083 4.639 4.556 0.001 0.000 0.300 108 H C 1.982 177.397 175.328 0.146 0.000 1.057 108 H CA 0.794 56.931 56.048 0.147 0.000 1.370 108 H CB 0.074 29.854 29.762 0.030 0.000 1.417 108 H HN 0.110 nan 8.280 nan 0.000 0.527 109 I N -0.025 120.661 120.570 0.194 0.000 2.394 109 I HA -0.171 4.000 4.170 0.001 0.000 0.251 109 I C 1.964 178.148 176.117 0.112 0.000 1.136 109 I CA 1.043 62.414 61.300 0.119 0.000 1.425 109 I CB -0.486 37.557 38.000 0.073 0.000 1.079 109 I HN 0.122 nan 8.210 nan 0.000 0.425 110 T N 1.146 115.760 114.554 0.101 0.000 2.915 110 T HA -0.022 4.328 4.350 0.001 0.000 0.269 110 T C 1.421 176.176 174.700 0.092 0.000 1.071 110 T CA 1.193 63.337 62.100 0.073 0.000 1.132 110 T CB -0.145 68.751 68.868 0.046 0.000 0.878 110 T HN 0.431 nan 8.240 nan 0.000 0.479 111 A N 0.548 123.463 122.820 0.158 0.000 2.929 111 A HA 0.569 4.889 4.320 0.001 0.000 0.279 111 A C 1.616 179.337 177.584 0.228 0.000 1.418 111 A CA 0.256 52.397 52.037 0.175 0.000 1.035 111 A CB -1.145 17.989 19.000 0.223 0.000 1.047 111 A HN 0.555 nan 8.150 nan 0.000 0.609 112 G N -1.450 107.445 108.800 0.157 0.000 2.166 112 G HA2 0.015 3.976 3.960 0.001 0.000 0.260 112 G HA3 0.015 3.976 3.960 0.001 0.000 0.260 112 G C 0.467 175.463 174.900 0.160 0.000 0.986 112 G CA 0.489 45.673 45.100 0.140 0.000 0.683 112 G HN 1.749 nan 8.290 nan 0.000 0.527 113 A N -0.710 122.212 122.820 0.170 0.000 2.304 113 A HA 0.818 5.139 4.320 0.001 0.000 0.301 113 A C 1.047 178.636 177.584 0.007 0.000 1.132 113 A CA 0.783 52.846 52.037 0.042 0.000 0.819 113 A CB 1.010 19.958 19.000 -0.088 0.000 1.094 113 A HN 0.477 nan 8.150 nan 0.000 0.492 114 K N 1.070 121.448 120.400 -0.036 0.000 2.017 114 K HA 0.091 4.411 4.320 0.001 0.000 0.207 114 K C 0.214 176.799 176.600 -0.025 0.000 1.035 114 K CA 1.302 57.574 56.287 -0.024 0.000 0.947 114 K CB -0.068 32.412 32.500 -0.034 0.000 0.749 114 K HN 0.640 nan 8.250 nan 0.000 0.443 115 K N -0.378 119.988 120.400 -0.057 0.000 2.443 115 K HA 0.432 4.752 4.320 0.001 0.000 0.251 115 K C -1.944 174.609 176.600 -0.078 0.000 0.972 115 K CA -0.909 55.353 56.287 -0.041 0.000 0.833 115 K CB 2.813 35.291 32.500 -0.037 0.000 1.317 115 K HN -0.016 nan 8.250 nan 0.000 0.441 116 V N 1.793 121.688 119.914 -0.031 0.000 2.656 116 V HA 0.580 4.701 4.120 0.001 0.000 0.307 116 V C -1.633 174.463 176.094 0.004 0.000 1.051 116 V CA -0.584 61.701 62.300 -0.025 0.000 0.893 116 V CB 1.922 33.788 31.823 0.071 0.000 0.999 116 V HN 0.454 nan 8.190 nan 0.000 0.426 117 V N 7.984 127.893 119.914 -0.008 0.000 2.349 117 V HA 0.423 4.544 4.120 0.001 0.000 0.284 117 V C 0.320 176.454 176.094 0.067 0.000 1.014 117 V CA -0.413 61.896 62.300 0.015 0.000 0.826 117 V CB 1.421 33.221 31.823 -0.037 0.000 1.009 117 V HN 0.964 nan 8.190 nan 0.000 0.431 118 M N 3.633 123.296 119.600 0.105 0.000 2.239 118 M HA 0.124 4.605 4.480 0.001 0.000 0.348 118 M C 0.889 177.286 176.300 0.160 0.000 1.239 118 M CA 0.338 55.723 55.300 0.141 0.000 1.114 118 M CB 0.852 33.535 32.600 0.138 0.000 1.641 118 M HN 0.748 nan 8.290 nan 0.000 0.453 119 T N 0.123 114.793 114.554 0.194 0.000 3.218 119 T HA 0.613 4.963 4.350 0.001 0.000 0.236 119 T C 0.086 174.991 174.700 0.342 0.000 1.005 119 T CA -0.344 61.934 62.100 0.296 0.000 1.055 119 T CB -0.492 68.539 68.868 0.271 0.000 1.136 119 T HN 0.904 nan 8.240 nan 0.000 0.577 120 G N 1.827 110.789 108.800 0.270 0.000 2.411 120 G HA2 0.525 4.486 3.960 0.001 0.000 0.295 120 G HA3 0.525 4.486 3.960 0.001 0.000 0.295 120 G C -3.245 171.727 174.900 0.121 0.000 1.542 120 G CA -1.045 44.145 45.100 0.150 0.000 0.814 120 G HN 0.055 nan 8.290 nan 0.000 0.557 121 P HA 0.162 nan 4.420 nan 0.000 0.330 121 P C 0.105 177.431 177.300 0.044 0.000 1.377 121 P CA 0.543 63.673 63.100 0.050 0.000 0.793 121 P CB 0.917 32.629 31.700 0.019 0.000 1.813 122 K N -1.698 118.718 120.400 0.028 0.000 2.511 122 K HA 0.114 4.434 4.320 0.001 0.000 0.209 122 K C 0.639 177.248 176.600 0.015 0.000 1.301 122 K CA 0.154 56.451 56.287 0.016 0.000 0.967 122 K CB 0.168 32.677 32.500 0.014 0.000 1.109 122 K HN 0.500 nan 8.250 nan 0.000 0.561 123 D N -0.079 120.335 120.400 0.023 0.000 2.560 123 D HA 0.048 4.689 4.640 0.001 0.000 0.277 123 D C 0.547 176.856 176.300 0.015 0.000 1.194 123 D CA -0.482 53.530 54.000 0.020 0.000 1.092 123 D CB -0.010 40.806 40.800 0.028 0.000 1.169 123 D HN -0.337 nan 8.370 nan 0.000 0.607 124 N N -1.188 117.520 118.700 0.014 0.000 2.449 124 N HA 0.026 4.767 4.740 0.001 0.000 0.191 124 N C -0.365 175.150 175.510 0.008 0.000 1.161 124 N CA 0.177 53.231 53.050 0.006 0.000 0.863 124 N CB -0.301 38.190 38.487 0.006 0.000 0.980 124 N HN 0.369 nan 8.380 nan 0.000 0.458 125 T N 3.320 117.889 114.554 0.024 0.000 2.923 125 T HA -0.001 4.350 4.350 0.001 0.000 0.304 125 T C -2.328 172.376 174.700 0.007 0.000 1.044 125 T CA -0.381 61.743 62.100 0.039 0.000 1.141 125 T CB 0.659 69.563 68.868 0.060 0.000 1.023 125 T HN 0.200 nan 8.240 nan 0.000 0.533 126 P HA 0.228 nan 4.420 nan 0.000 0.276 126 P C -0.651 176.501 177.300 -0.246 0.000 1.230 126 P CA -0.262 62.746 63.100 -0.152 0.000 0.776 126 P CB 0.547 32.180 31.700 -0.112 0.000 0.888 127 M N 2.911 122.278 119.600 -0.390 0.000 2.423 127 M HA 0.504 4.985 4.480 0.001 0.000 0.335 127 M C -0.543 175.414 176.300 -0.573 0.000 1.177 127 M CA -0.383 54.761 55.300 -0.260 0.000 1.038 127 M CB 1.091 33.633 32.600 -0.097 0.000 1.641 127 M HN 0.171 nan 8.290 nan 0.000 0.455 128 F N 0.782 120.793 119.950 0.101 0.000 2.547 128 F HA 0.597 5.125 4.527 0.001 0.000 0.316 128 F C -0.615 175.366 175.800 0.301 0.000 1.121 128 F CA -0.916 57.183 58.000 0.165 0.000 0.911 128 F CB 1.763 40.768 39.000 0.008 0.000 1.179 128 F HN 0.140 nan 8.300 nan 0.000 0.443 129 V N 3.070 123.240 119.914 0.427 0.000 2.448 129 V HA 0.348 4.468 4.120 0.001 0.000 0.295 129 V C -0.140 175.898 176.094 -0.094 0.000 1.025 129 V CA -1.283 61.140 62.300 0.205 0.000 0.859 129 V CB 1.865 33.737 31.823 0.081 0.000 0.988 129 V HN 0.632 nan 8.190 nan 0.000 0.431 130 K N 2.866 122.911 120.400 -0.591 0.000 2.412 130 K HA 0.448 4.768 4.320 0.001 0.000 0.281 130 K C 1.125 177.414 176.600 -0.517 0.000 1.027 130 K CA 1.165 56.711 56.287 -1.234 0.000 0.989 130 K CB 0.422 32.261 32.500 -1.102 0.000 0.935 130 K HN 1.077 nan 8.250 nan 0.000 0.475 131 G N 2.042 110.588 108.800 -0.424 0.000 2.175 131 G HA2 -0.283 3.678 3.960 0.001 0.000 0.244 131 G HA3 -0.283 3.678 3.960 0.001 0.000 0.244 131 G C 0.375 175.206 174.900 -0.115 0.000 0.982 131 G CA 0.354 45.332 45.100 -0.203 0.000 0.641 131 G HN 0.807 nan 8.290 nan 0.000 0.527 132 A N 0.375 123.139 122.820 -0.093 0.000 1.878 132 A HA 0.575 4.895 4.320 0.001 0.000 0.188 132 A C 1.190 178.812 177.584 0.063 0.000 2.104 132 A CA 1.267 53.298 52.037 -0.009 0.000 1.140 132 A CB 0.074 19.075 19.000 0.002 0.000 1.057 132 A HN 1.128 nan 8.150 nan 0.000 0.646 133 N N -0.456 118.338 118.700 0.156 0.000 2.553 133 N HA 0.200 4.941 4.740 0.001 0.000 0.298 133 N C -0.218 175.583 175.510 0.486 0.000 1.596 133 N CA -0.350 52.855 53.050 0.259 0.000 0.910 133 N CB 0.010 38.621 38.487 0.207 0.000 1.336 133 N HN 0.144 nan 8.380 nan 0.000 0.497 134 F N 2.092 122.090 119.950 0.081 0.000 2.163 134 F HA -0.030 4.498 4.527 0.001 0.000 0.297 134 F C 1.372 177.177 175.800 0.008 0.000 1.094 134 F CA 0.927 58.871 58.000 -0.093 0.000 1.290 134 F CB -0.315 38.446 39.000 -0.398 0.000 1.017 134 F HN 0.188 nan 8.300 nan 0.000 0.483 135 D N -0.647 119.910 120.400 0.261 0.000 2.379 135 D HA -0.110 4.530 4.640 0.001 0.000 0.243 135 D C 1.079 177.506 176.300 0.212 0.000 1.088 135 D CA 0.468 54.605 54.000 0.229 0.000 0.925 135 D CB -0.553 40.346 40.800 0.165 0.000 0.888 135 D HN 0.166 nan 8.370 nan 0.000 0.529 136 K N -0.418 120.153 120.400 0.285 0.000 2.358 136 K HA 0.010 4.330 4.320 0.001 0.000 0.200 136 K C 0.041 176.850 176.600 0.348 0.000 1.030 136 K CA -0.607 55.863 56.287 0.305 0.000 1.097 136 K CB -0.072 32.642 32.500 0.356 0.000 0.862 136 K HN 0.236 nan 8.250 nan 0.000 0.534 137 Y N 2.417 122.726 120.300 0.015 0.000 2.632 137 Y HA 0.138 4.688 4.550 0.001 0.000 0.329 137 Y C 0.195 176.051 175.900 -0.073 0.000 1.174 137 Y CA -0.893 57.035 58.100 -0.285 0.000 1.469 137 Y CB 0.218 38.363 38.460 -0.525 0.000 1.242 137 Y HN 0.123 nan 8.280 nan 0.000 0.540 141 Q N 1.201 120.906 119.800 -0.157 0.000 2.364 141 Q HA 0.330 4.670 4.340 0.001 0.000 0.267 141 Q C 1.167 177.289 176.000 0.204 0.000 0.999 141 Q CA 0.507 56.377 55.803 0.112 0.000 0.886 141 Q CB 1.219 30.090 28.738 0.222 0.000 1.243 141 Q HN 0.376 nan 8.270 nan 0.000 0.415 142 D N 1.115 121.585 120.400 0.117 0.000 2.323 142 D HA -0.027 4.613 4.640 0.001 0.000 0.209 142 D C -0.030 176.322 176.300 0.086 0.000 0.973 142 D CA 0.694 54.749 54.000 0.091 0.000 0.874 142 D CB 0.290 41.122 40.800 0.054 0.000 0.930 142 D HN 0.397 nan 8.370 nan 0.000 0.521 143 I N 1.119 121.756 120.570 0.112 0.000 2.466 143 I HA 0.397 4.568 4.170 0.001 0.000 0.289 143 I C -0.338 175.870 176.117 0.152 0.000 1.026 143 I CA -1.249 60.115 61.300 0.106 0.000 1.078 143 I CB 2.244 40.299 38.000 0.092 0.000 1.249 143 I HN -0.152 nan 8.210 nan 0.000 0.429 144 V N 1.937 121.936 119.914 0.142 0.000 3.165 144 V HA 0.823 4.944 4.120 0.001 0.000 0.309 144 V C -0.627 175.560 176.094 0.156 0.000 1.267 144 V CA -0.728 61.698 62.300 0.210 0.000 1.067 144 V CB 1.923 33.900 31.823 0.257 0.000 1.082 144 V HN 0.752 nan 8.190 nan 0.000 0.451 145 S N -0.360 115.446 115.700 0.175 0.000 2.541 145 S HA 0.426 4.897 4.470 0.001 0.000 0.280 145 S C -0.033 174.669 174.600 0.171 0.000 1.112 145 S CA -0.299 57.986 58.200 0.142 0.000 0.925 145 S CB 1.683 64.945 63.200 0.103 0.000 1.067 145 S HN 1.008 nan 8.310 nan 0.000 0.479 146 N N 2.411 121.218 118.700 0.179 0.000 2.370 146 N HA 0.273 5.013 4.740 0.001 0.000 0.198 146 N C 0.853 176.545 175.510 0.304 0.000 1.156 146 N CA 0.599 53.765 53.050 0.193 0.000 0.839 146 N CB -0.182 38.316 38.487 0.018 0.000 0.989 146 N HN 0.969 nan 8.380 nan 0.000 0.468 147 A N 0.380 123.343 122.820 0.240 0.000 5.818 147 A HA -0.239 4.081 4.320 0.001 0.000 0.265 147 A C 0.187 177.906 177.584 0.225 0.000 2.155 147 A CA 0.783 52.932 52.037 0.186 0.000 0.711 147 A CB -1.928 17.161 19.000 0.148 0.000 1.085 147 A HN 0.595 nan 8.150 nan 0.000 0.357 148 S N -1.699 114.062 115.700 0.103 0.000 2.689 148 S HA 0.531 5.002 4.470 0.001 0.000 0.306 148 S C 1.367 175.876 174.600 -0.152 0.000 1.104 148 S CA 0.484 58.608 58.200 -0.126 0.000 0.973 148 S CB 1.027 64.174 63.200 -0.089 0.000 1.121 148 S HN 2.445 nan 8.310 nan 0.000 0.523 149 C N 0.139 119.218 119.300 -0.369 0.000 2.413 149 C HA 0.017 4.478 4.460 0.001 0.000 0.277 149 C C 2.442 177.445 174.990 0.023 0.000 1.265 149 C CA 1.382 60.383 59.018 -0.028 0.000 1.752 149 C CB -2.276 25.546 27.740 0.138 0.000 1.998 149 C HN 0.895 nan 8.230 nan 0.000 0.489 150 T N 1.511 116.065 114.554 0.000 0.000 2.701 150 T HA -0.106 4.245 4.350 0.001 0.000 0.263 150 T C 1.921 176.481 174.700 -0.233 0.000 1.040 150 T CA 2.418 64.386 62.100 -0.220 0.000 1.147 150 T CB -0.733 68.140 68.868 0.008 0.000 0.865 150 T HN 0.692 nan 8.240 nan 0.000 0.426 151 T N 2.553 117.052 114.554 -0.091 0.000 2.759 151 T HA -0.110 4.241 4.350 0.001 0.000 0.269 151 T C 1.880 176.547 174.700 -0.053 0.000 1.042 151 T CA 0.851 62.916 62.100 -0.057 0.000 1.140 151 T CB -0.361 68.505 68.868 -0.004 0.000 0.864 151 T HN 0.369 nan 8.240 nan 0.000 0.455 152 N N 0.134 118.825 118.700 -0.014 0.000 2.453 152 N HA -0.068 4.672 4.740 0.001 0.000 0.183 152 N C 1.957 177.419 175.510 -0.080 0.000 1.041 152 N CA 0.695 53.756 53.050 0.019 0.000 0.900 152 N CB -0.158 38.433 38.487 0.174 0.000 0.961 152 N HN 0.415 nan 8.380 nan 0.000 0.443 153 C N -0.311 118.845 119.300 -0.239 0.000 2.513 153 C HA 0.183 4.644 4.460 0.001 0.000 0.292 153 C C 2.511 177.380 174.990 -0.202 0.000 1.359 153 C CA -0.210 58.620 59.018 -0.313 0.000 1.778 153 C CB -0.918 26.334 27.740 -0.813 0.000 2.180 153 C HN 0.293 nan 8.230 nan 0.000 0.509 154 L N 2.280 123.387 121.223 -0.192 0.000 2.023 154 L HA 0.235 4.575 4.340 0.001 0.000 0.205 154 L C 2.700 179.534 176.870 -0.060 0.000 1.073 154 L CA 2.552 57.326 54.840 -0.111 0.000 0.745 154 L CB -1.201 40.797 42.059 -0.102 0.000 0.900 154 L HN 0.348 nan 8.230 nan 0.000 0.435 155 A N 0.331 123.119 122.820 -0.053 0.000 1.869 155 A HA -0.202 4.118 4.320 0.001 0.000 0.218 155 A C 0.115 177.681 177.584 -0.029 0.000 1.203 155 A CA 2.457 54.475 52.037 -0.031 0.000 0.638 155 A CB -2.286 16.701 19.000 -0.022 0.000 0.831 155 A HN 0.444 nan 8.150 nan 0.000 0.450 156 P HA -0.178 nan 4.420 nan 0.000 0.214 156 P C 1.781 179.067 177.300 -0.023 0.000 1.163 156 P CA 1.343 64.420 63.100 -0.038 0.000 0.889 156 P CB -0.153 31.521 31.700 -0.042 0.000 0.790 157 L N -1.199 120.019 121.223 -0.008 0.000 2.141 157 L HA -0.036 4.305 4.340 0.001 0.000 0.209 157 L C 2.195 179.074 176.870 0.014 0.000 1.094 157 L CA 1.780 56.629 54.840 0.015 0.000 0.763 157 L CB -1.190 40.904 42.059 0.059 0.000 0.908 157 L HN -0.132 nan 8.230 nan 0.000 0.437 158 A N -0.413 122.410 122.820 0.005 0.000 1.877 158 A HA -0.239 4.081 4.320 0.001 0.000 0.216 158 A C 2.426 180.014 177.584 0.008 0.000 1.186 158 A CA 1.917 53.962 52.037 0.012 0.000 0.620 158 A CB -0.619 18.382 19.000 0.001 0.000 0.822 158 A HN 0.443 nan 8.150 nan 0.000 0.443 159 K N -0.424 119.971 120.400 -0.007 0.000 2.020 159 K HA -0.151 4.170 4.320 0.001 0.000 0.212 159 K C 1.960 178.542 176.600 -0.029 0.000 1.050 159 K CA 1.858 58.135 56.287 -0.017 0.000 0.929 159 K CB -0.425 32.061 32.500 -0.024 0.000 0.714 159 K HN 0.267 nan 8.250 nan 0.000 0.443 160 V N 1.894 121.786 119.914 -0.035 0.000 2.287 160 V HA -0.284 3.837 4.120 0.001 0.000 0.248 160 V C 2.318 178.383 176.094 -0.048 0.000 1.053 160 V CA 1.531 63.795 62.300 -0.061 0.000 1.027 160 V CB -0.336 31.445 31.823 -0.069 0.000 0.646 160 V HN 0.332 nan 8.190 nan 0.000 0.447 161 I N 0.498 121.086 120.570 0.030 0.000 2.315 161 I HA -0.174 3.997 4.170 0.001 0.000 0.248 161 I C 2.315 178.515 176.117 0.138 0.000 1.117 161 I CA 1.601 62.997 61.300 0.160 0.000 1.404 161 I CB -1.584 36.513 38.000 0.161 0.000 1.071 161 I HN 0.430 nan 8.210 nan 0.000 0.419 162 N N 1.790 120.520 118.700 0.050 0.000 2.047 162 N HA -0.190 4.550 4.740 0.001 0.000 0.193 162 N C 1.315 176.807 175.510 -0.031 0.000 1.055 162 N CA 1.726 54.795 53.050 0.031 0.000 0.847 162 N CB -0.260 38.236 38.487 0.015 0.000 1.038 162 N HN 0.136 nan 8.380 nan 0.000 0.427 163 D N -0.121 120.238 120.400 -0.068 0.000 2.357 163 D HA -0.114 4.527 4.640 0.001 0.000 0.216 163 D C 1.050 177.223 176.300 -0.211 0.000 0.973 163 D CA 0.680 54.615 54.000 -0.109 0.000 0.912 163 D CB -0.197 40.544 40.800 -0.099 0.000 0.900 163 D HN 0.416 nan 8.370 nan 0.000 0.501 164 N N -1.285 117.207 118.700 -0.347 0.000 2.463 164 N HA 0.045 4.786 4.740 0.001 0.000 0.183 164 N C 0.421 175.356 175.510 -0.959 0.000 1.064 164 N CA 0.316 52.890 53.050 -0.793 0.000 0.879 164 N CB 0.661 38.394 38.487 -1.256 0.000 1.148 164 N HN 0.174 nan 8.380 nan 0.000 0.451 165 F N -0.470 119.473 119.950 -0.012 0.000 2.974 165 F HA 0.356 4.883 4.527 0.001 0.000 0.357 165 F C 0.687 176.492 175.800 0.008 0.000 1.114 165 F CA -0.313 57.687 58.000 0.000 0.000 1.099 165 F CB 0.399 39.403 39.000 0.006 0.000 1.205 165 F HN -0.187 nan 8.300 nan 0.000 0.535 166 G N 2.494 111.375 108.800 0.135 0.000 3.379 166 G HA2 -0.246 3.715 3.960 0.001 0.000 0.653 166 G HA3 -0.246 3.715 3.960 0.001 0.000 0.653 166 G C -0.681 174.287 174.900 0.114 0.000 0.872 166 G CA -0.774 44.382 45.100 0.093 0.000 0.754 166 G HN 0.275 nan 8.290 nan 0.000 0.467 167 I N 3.301 123.923 120.570 0.087 0.000 2.337 167 I HA 0.224 4.395 4.170 0.001 0.000 0.291 167 I C 1.821 177.977 176.117 0.065 0.000 1.046 167 I CA -0.713 60.637 61.300 0.082 0.000 1.324 167 I CB 0.854 38.893 38.000 0.066 0.000 1.409 167 I HN 0.557 nan 8.210 nan 0.000 0.494 168 I N 5.573 126.186 120.570 0.071 0.000 2.193 168 I HA -0.103 4.067 4.170 0.001 0.000 0.240 168 I C 0.738 176.885 176.117 0.051 0.000 1.084 168 I CA 1.089 62.423 61.300 0.057 0.000 1.365 168 I CB 0.006 38.041 38.000 0.058 0.000 1.064 168 I HN 0.640 nan 8.210 nan 0.000 0.410 169 E N -0.250 119.988 120.200 0.064 0.000 2.407 169 E HA 0.621 4.972 4.350 0.001 0.000 0.279 169 E C -0.930 175.714 176.600 0.073 0.000 1.012 169 E CA -1.032 55.403 56.400 0.058 0.000 0.800 169 E CB 1.920 31.652 29.700 0.052 0.000 1.276 169 E HN 0.045 nan 8.360 nan 0.000 0.452 170 G N 0.825 109.659 108.800 0.056 0.000 2.720 170 G HA2 0.558 4.518 3.960 0.001 0.000 0.295 170 G HA3 0.558 4.518 3.960 0.001 0.000 0.295 170 G C -1.646 173.275 174.900 0.035 0.000 1.437 170 G CA -0.865 44.266 45.100 0.051 0.000 0.886 170 G HN 0.347 nan 8.290 nan 0.000 0.509 171 L N 2.237 123.479 121.223 0.030 0.000 2.376 171 L HA 0.569 4.910 4.340 0.001 0.000 0.275 171 L C 0.040 176.909 176.870 -0.002 0.000 0.987 171 L CA -0.656 54.193 54.840 0.017 0.000 0.828 171 L CB 2.112 44.191 42.059 0.032 0.000 1.249 171 L HN 0.484 nan 8.230 nan 0.000 0.409 172 M N 2.721 122.314 119.600 -0.012 0.000 2.363 172 M HA 0.505 4.986 4.480 0.001 0.000 0.343 172 M C -1.132 175.156 176.300 -0.020 0.000 1.165 172 M CA 0.055 55.343 55.300 -0.021 0.000 1.046 172 M CB 1.854 34.437 32.600 -0.028 0.000 1.648 172 M HN 0.483 nan 8.290 nan 0.000 0.452 173 T N 2.498 117.044 114.554 -0.012 0.000 2.848 173 T HA 0.380 4.730 4.350 0.001 0.000 0.285 173 T C -0.993 173.721 174.700 0.024 0.000 0.995 173 T CA -0.320 61.785 62.100 0.008 0.000 0.970 173 T CB 1.536 70.443 68.868 0.064 0.000 0.976 173 T HN 0.726 nan 8.240 nan 0.000 0.441 174 T N 3.107 117.690 114.554 0.049 0.000 2.809 174 T HA 0.441 4.791 4.350 0.001 0.000 0.296 174 T C -0.375 174.415 174.700 0.149 0.000 1.015 174 T CA -0.487 61.675 62.100 0.104 0.000 0.954 174 T CB 0.230 69.204 68.868 0.176 0.000 0.950 174 T HN 0.331 nan 8.240 nan 0.000 0.450 175 V N 7.751 127.732 119.914 0.112 0.000 2.352 175 V HA 0.238 4.358 4.120 0.001 0.000 0.253 175 V C 0.642 176.794 176.094 0.096 0.000 1.083 175 V CA -0.578 61.801 62.300 0.131 0.000 0.993 175 V CB -0.599 31.251 31.823 0.045 0.000 1.111 175 V HN 0.779 nan 8.190 nan 0.000 0.490 176 H N 3.411 122.518 119.070 0.061 0.000 2.472 176 H HA 0.674 5.230 4.556 0.001 0.000 0.335 176 H C 0.203 175.537 175.328 0.010 0.000 1.136 176 H CA -0.028 56.029 56.048 0.015 0.000 1.264 176 H CB 2.032 31.816 29.762 0.037 0.000 1.486 176 H HN 0.641 nan 8.280 nan 0.000 0.517 177 A N 3.016 125.950 122.820 0.190 0.000 2.346 177 A HA 0.241 4.562 4.320 0.001 0.000 0.252 177 A C 0.293 178.034 177.584 0.263 0.000 1.089 177 A CA -0.314 51.829 52.037 0.176 0.000 0.797 177 A CB -0.050 18.971 19.000 0.036 0.000 1.047 177 A HN 0.766 nan 8.150 nan 0.000 0.494 178 T N 1.604 116.234 114.554 0.126 0.000 2.940 178 T HA 0.425 4.776 4.350 0.001 0.000 0.309 178 T C 0.683 175.425 174.700 0.071 0.000 1.056 178 T CA 0.922 63.070 62.100 0.080 0.000 1.137 178 T CB 0.062 68.961 68.868 0.052 0.000 0.976 178 T HN 0.990 nan 8.240 nan 0.000 0.547 179 T N -1.157 113.416 114.554 0.031 0.000 2.916 179 T HA 0.659 5.010 4.350 0.001 0.000 0.292 179 T C 1.464 176.170 174.700 0.010 0.000 1.064 179 T CA -0.509 61.602 62.100 0.018 0.000 1.011 179 T CB 1.505 70.359 68.868 -0.023 0.000 1.152 179 T HN 0.443 nan 8.240 nan 0.000 0.510 180 A N 0.901 123.728 122.820 0.011 0.000 2.139 180 A HA -0.050 4.271 4.320 0.001 0.000 0.221 180 A C 2.282 179.869 177.584 0.006 0.000 1.159 180 A CA 2.242 54.286 52.037 0.010 0.000 0.662 180 A CB -1.627 17.379 19.000 0.010 0.000 0.796 180 A HN 1.203 nan 8.150 nan 0.000 0.463 181 T N -2.770 111.782 114.554 -0.004 0.000 3.085 181 T HA 0.084 4.434 4.350 0.001 0.000 0.263 181 T C 0.907 175.610 174.700 0.004 0.000 1.127 181 T CA 0.489 62.586 62.100 -0.005 0.000 1.103 181 T CB -0.173 68.685 68.868 -0.018 0.000 0.921 181 T HN 0.633 nan 8.240 nan 0.000 0.510 182 Q N 0.678 120.482 119.800 0.008 0.000 2.189 182 Q HA 0.473 4.814 4.340 0.001 0.000 0.193 182 Q C -0.357 175.655 176.000 0.020 0.000 1.034 182 Q CA -0.874 54.939 55.803 0.017 0.000 1.062 182 Q CB 0.671 29.420 28.738 0.019 0.000 1.118 182 Q HN 0.154 nan 8.270 nan 0.000 0.569 183 K N 0.528 120.943 120.400 0.024 0.000 2.267 183 K HA 0.242 4.563 4.320 0.001 0.000 0.246 183 K C 0.692 177.305 176.600 0.021 0.000 0.954 183 K CA -0.313 55.987 56.287 0.022 0.000 0.824 183 K CB 1.590 34.103 32.500 0.022 0.000 1.167 183 K HN 0.765 nan 8.250 nan 0.000 0.431 184 T N -2.641 111.925 114.554 0.019 0.000 2.985 184 T HA 0.021 4.371 4.350 0.001 0.000 0.266 184 T C 1.155 175.864 174.700 0.015 0.000 1.076 184 T CA 0.481 62.592 62.100 0.017 0.000 1.135 184 T CB -0.297 68.581 68.868 0.016 0.000 0.890 184 T HN 0.448 nan 8.240 nan 0.000 0.480 185 V N -2.106 117.816 119.914 0.013 0.000 3.114 185 V HA 0.540 4.661 4.120 0.001 0.000 0.308 185 V C -1.629 174.470 176.094 0.009 0.000 1.168 185 V CA -1.678 60.628 62.300 0.010 0.000 1.015 185 V CB 1.593 33.420 31.823 0.006 0.000 1.050 185 V HN -0.095 nan 8.190 nan 0.000 0.433 186 D N 2.256 122.660 120.400 0.006 0.000 2.819 186 D HA 0.417 5.057 4.640 0.001 0.000 0.236 186 D C 0.463 176.761 176.300 -0.003 0.000 1.181 186 D CA 1.963 55.964 54.000 0.002 0.000 0.855 186 D CB 0.464 41.260 40.800 -0.007 0.000 1.146 186 D HN 1.151 nan 8.370 nan 0.000 0.540 187 G N 2.042 110.844 108.800 0.003 0.000 2.818 187 G HA2 0.645 4.606 3.960 0.001 0.000 0.286 187 G HA3 0.645 4.606 3.960 0.001 0.000 0.286 187 G C -2.857 172.050 174.900 0.011 0.000 1.364 187 G CA -1.171 43.932 45.100 0.005 0.000 0.938 187 G HN 0.201 nan 8.290 nan 0.000 0.490 188 P HA 0.314 nan 4.420 nan 0.000 0.276 188 P C -0.589 176.784 177.300 0.122 0.000 1.243 188 P CA -0.051 63.098 63.100 0.083 0.000 0.768 188 P CB 1.680 33.458 31.700 0.129 0.000 0.856 189 S N 2.286 118.092 115.700 0.176 0.000 2.317 189 S HA 0.197 4.668 4.470 0.001 0.000 0.144 189 S C 0.820 175.621 174.600 0.335 0.000 1.660 189 S CA -0.413 57.904 58.200 0.196 0.000 1.273 189 S CB -0.616 62.672 63.200 0.146 0.000 1.330 189 S HN 0.312 nan 8.310 nan 0.000 0.395 190 H N 2.232 121.379 119.070 0.127 0.000 2.325 190 H HA -0.110 4.446 4.556 0.001 0.000 0.293 190 H C 1.531 177.020 175.328 0.269 0.000 1.106 190 H CA 2.011 58.181 56.048 0.202 0.000 1.247 190 H CB 0.055 29.886 29.762 0.115 0.000 1.359 190 H HN 0.444 nan 8.280 nan 0.000 0.488 191 K N -0.132 120.439 120.400 0.285 0.000 2.487 191 K HA 0.045 4.366 4.320 0.001 0.000 0.192 191 K C -0.318 176.338 176.600 0.093 0.000 1.027 191 K CA 0.638 57.012 56.287 0.145 0.000 1.054 191 K CB 0.600 33.149 32.500 0.082 0.000 0.824 191 K HN 0.211 nan 8.250 nan 0.000 0.510 192 D N -1.324 119.187 120.400 0.184 0.000 2.362 192 D HA 0.026 4.667 4.640 0.001 0.000 0.228 192 D C -0.153 176.319 176.300 0.285 0.000 1.326 192 D CA -0.489 53.587 54.000 0.127 0.000 0.927 192 D CB -0.188 40.651 40.800 0.063 0.000 1.501 192 D HN -0.176 nan 8.370 nan 0.000 0.519 193 W N 2.653 123.958 121.300 0.008 0.000 2.318 193 W HA -0.056 4.605 4.660 0.001 0.000 0.313 193 W C 2.027 178.551 176.519 0.010 0.000 1.221 193 W CA 0.721 58.070 57.345 0.007 0.000 1.266 193 W CB -0.689 28.768 29.460 -0.004 0.000 1.150 193 W HN 0.440 nan 8.180 nan 0.000 0.496 194 R N -0.562 120.083 120.500 0.243 0.000 2.120 194 R HA -0.076 4.264 4.340 0.001 0.000 0.234 194 R C 2.441 178.805 176.300 0.107 0.000 1.123 194 R CA 1.400 57.587 56.100 0.144 0.000 0.975 194 R CB -1.231 29.126 30.300 0.096 0.000 0.866 194 R HN 0.252 nan 8.270 nan 0.000 0.446 195 G N 0.211 109.072 108.800 0.102 0.000 2.498 195 G HA2 -0.175 3.786 3.960 0.001 0.000 0.219 195 G HA3 -0.175 3.786 3.960 0.001 0.000 0.219 195 G C 1.261 176.202 174.900 0.068 0.000 1.119 195 G CA 0.750 45.892 45.100 0.070 0.000 0.766 195 G HN 0.459 nan 8.290 nan 0.000 0.552 196 G N -0.231 108.619 108.800 0.083 0.000 3.042 196 G HA2 0.120 4.081 3.960 0.001 0.000 0.212 196 G HA3 0.120 4.081 3.960 0.001 0.000 0.212 196 G C 0.852 175.777 174.900 0.042 0.000 1.166 196 G CA -0.533 44.602 45.100 0.059 0.000 0.767 196 G HN 0.148 nan 8.290 nan 0.000 0.546 197 R N 0.805 121.335 120.500 0.049 0.000 2.594 197 R HA 0.237 4.577 4.340 0.001 0.000 0.272 197 R C 0.858 177.178 176.300 0.034 0.000 1.074 197 R CA -0.408 55.715 56.100 0.039 0.000 1.105 197 R CB 0.063 30.393 30.300 0.050 0.000 1.008 197 R HN 0.080 nan 8.270 nan 0.000 0.472 198 G N 1.059 109.874 108.800 0.026 0.000 2.113 198 G HA2 0.030 3.990 3.960 0.001 0.000 0.263 198 G HA3 0.030 3.990 3.960 0.001 0.000 0.263 198 G C 1.134 176.052 174.900 0.029 0.000 0.954 198 G CA 0.446 45.560 45.100 0.023 0.000 0.996 198 G HN 0.717 nan 8.290 nan 0.000 0.381 199 A N 2.858 125.695 122.820 0.029 0.000 1.902 199 A HA -0.078 4.243 4.320 0.001 0.000 0.217 199 A C 2.698 180.302 177.584 0.032 0.000 1.181 199 A CA 2.326 54.383 52.037 0.033 0.000 0.623 199 A CB -0.448 18.570 19.000 0.031 0.000 0.818 199 A HN 1.378 nan 8.150 nan 0.000 0.443 200 S N -1.000 114.715 115.700 0.025 0.000 2.527 200 S HA -0.050 4.421 4.470 0.001 0.000 0.222 200 S C 1.602 176.214 174.600 0.019 0.000 0.985 200 S CA 0.909 59.122 58.200 0.022 0.000 0.921 200 S CB -0.203 63.007 63.200 0.017 0.000 0.772 200 S HN 0.693 nan 8.310 nan 0.000 0.529 201 Q N 0.826 120.639 119.800 0.020 0.000 2.376 201 Q HA 0.287 4.628 4.340 0.001 0.000 0.206 201 Q C -0.031 175.981 176.000 0.020 0.000 0.921 201 Q CA 0.296 56.109 55.803 0.017 0.000 0.911 201 Q CB 0.183 28.931 28.738 0.016 0.000 1.032 201 Q HN 0.549 nan 8.270 nan 0.000 0.510 202 N N 0.229 118.946 118.700 0.029 0.000 2.381 202 N HA 0.425 5.165 4.740 0.001 0.000 0.294 202 N C -1.041 174.497 175.510 0.046 0.000 1.216 202 N CA -0.550 52.522 53.050 0.036 0.000 0.803 202 N CB 1.949 40.464 38.487 0.047 0.000 1.372 202 N HN -0.054 nan 8.380 nan 0.000 0.500 203 I N 1.721 122.320 120.570 0.047 0.000 2.312 203 I HA 0.359 4.530 4.170 0.001 0.000 0.290 203 I C -0.344 175.853 176.117 0.134 0.000 1.008 203 I CA -0.406 60.933 61.300 0.065 0.000 1.226 203 I CB 0.806 38.792 38.000 -0.024 0.000 1.371 203 I HN 0.251 nan 8.210 nan 0.000 0.468 204 I N 8.914 129.592 120.570 0.180 0.000 2.390 204 I HA 0.313 4.483 4.170 0.001 0.000 0.283 204 I C -2.311 173.923 176.117 0.195 0.000 1.016 204 I CA -2.036 59.366 61.300 0.169 0.000 1.151 204 I CB 1.354 39.416 38.000 0.102 0.000 1.293 204 I HN 0.234 nan 8.210 nan 0.000 0.458 205 P HA 0.030 nan 4.420 nan 0.000 0.264 205 P C -0.512 176.739 177.300 -0.081 0.000 1.193 205 P CA 0.247 63.327 63.100 -0.034 0.000 0.763 205 P CB 0.780 32.482 31.700 0.003 0.000 0.810 206 S N 1.755 117.350 115.700 -0.174 0.000 2.588 206 S HA 0.643 5.114 4.470 0.001 0.000 0.275 206 S C -0.862 173.652 174.600 -0.144 0.000 1.130 206 S CA -0.609 57.522 58.200 -0.115 0.000 0.855 206 S CB 0.921 64.077 63.200 -0.073 0.000 1.116 206 S HN 0.377 nan 8.310 nan 0.000 0.472 207 S N 1.545 117.182 115.700 -0.105 0.000 2.525 207 S HA 0.737 5.207 4.470 0.001 0.000 0.290 207 S C -0.296 174.256 174.600 -0.081 0.000 1.152 207 S CA -0.439 57.702 58.200 -0.098 0.000 1.072 207 S CB 1.366 64.516 63.200 -0.083 0.000 1.027 207 S HN 0.831 nan 8.310 nan 0.000 0.500 208 T N 0.677 115.187 114.554 -0.072 0.000 2.900 208 T HA 0.651 5.001 4.350 0.001 0.000 0.295 208 T C 0.505 175.177 174.700 -0.046 0.000 1.044 208 T CA -0.263 61.804 62.100 -0.055 0.000 0.995 208 T CB 1.251 70.096 68.868 -0.040 0.000 1.072 208 T HN 0.970 nan 8.240 nan 0.000 0.473 209 G N 1.245 110.022 108.800 -0.038 0.000 3.805 209 G HA2 0.499 4.460 3.960 0.001 0.000 0.290 209 G HA3 0.499 4.460 3.960 0.001 0.000 0.290 209 G C 1.092 175.975 174.900 -0.028 0.000 1.077 209 G CA 0.362 45.443 45.100 -0.033 0.000 0.852 209 G HN 0.920 nan 8.290 nan 0.000 0.531 210 A N 0.548 123.351 122.820 -0.029 0.000 1.970 210 A HA 0.464 4.784 4.320 0.001 0.000 0.216 210 A C 2.621 180.186 177.584 -0.031 0.000 1.170 210 A CA 1.700 53.719 52.037 -0.029 0.000 0.645 210 A CB -0.276 18.705 19.000 -0.031 0.000 0.816 210 A HN 0.589 nan 8.150 nan 0.000 0.447 211 A N 0.302 123.104 122.820 -0.031 0.000 1.873 211 A HA -0.119 4.202 4.320 0.001 0.000 0.215 211 A C 2.121 179.692 177.584 -0.022 0.000 1.186 211 A CA 1.626 53.646 52.037 -0.027 0.000 0.616 211 A CB -0.377 18.608 19.000 -0.025 0.000 0.823 211 A HN 0.437 nan 8.150 nan 0.000 0.442 212 K N -0.262 120.125 120.400 -0.022 0.000 2.057 212 K HA -0.056 4.264 4.320 0.001 0.000 0.206 212 K C 2.265 178.853 176.600 -0.019 0.000 1.050 212 K CA 1.130 57.406 56.287 -0.019 0.000 0.935 212 K CB -0.436 32.052 32.500 -0.020 0.000 0.715 212 K HN 0.421 nan 8.250 nan 0.000 0.439 213 A N 1.363 124.170 122.820 -0.021 0.000 2.024 213 A HA -0.118 4.203 4.320 0.001 0.000 0.220 213 A C 2.318 179.889 177.584 -0.022 0.000 1.164 213 A CA 1.298 53.322 52.037 -0.022 0.000 0.643 213 A CB -0.584 18.405 19.000 -0.019 0.000 0.806 213 A HN 0.081 nan 8.150 nan 0.000 0.451 214 V N -0.454 119.448 119.914 -0.020 0.000 2.626 214 V HA -0.119 4.001 4.120 0.001 0.000 0.252 214 V C 2.554 178.640 176.094 -0.014 0.000 1.067 214 V CA 1.600 63.890 62.300 -0.018 0.000 1.081 214 V CB -0.959 30.852 31.823 -0.019 0.000 0.686 214 V HN 0.623 nan 8.190 nan 0.000 0.468 215 G N -0.542 108.250 108.800 -0.014 0.000 2.744 215 G HA2 -0.101 3.859 3.960 0.001 0.000 0.211 215 G HA3 -0.101 3.859 3.960 0.001 0.000 0.211 215 G C 1.544 176.435 174.900 -0.015 0.000 1.143 215 G CA 0.172 45.266 45.100 -0.010 0.000 0.788 215 G HN 0.479 nan 8.290 nan 0.000 0.534 216 K N 0.011 120.397 120.400 -0.023 0.000 2.276 216 K HA 0.091 4.412 4.320 0.001 0.000 0.198 216 K C 2.449 179.021 176.600 -0.046 0.000 1.052 216 K CA 0.925 57.191 56.287 -0.036 0.000 0.984 216 K CB 0.287 32.760 32.500 -0.045 0.000 0.836 216 K HN 0.315 nan 8.250 nan 0.000 0.490 217 V N -1.153 118.739 119.914 -0.037 0.000 3.052 217 V HA 0.138 4.259 4.120 0.001 0.000 0.254 217 V C 0.924 177.020 176.094 0.003 0.000 1.100 217 V CA 0.579 62.862 62.300 -0.029 0.000 1.112 217 V CB -0.308 31.509 31.823 -0.010 0.000 0.738 217 V HN 0.050 nan 8.190 nan 0.000 0.469 218 L N 0.877 122.100 121.223 0.000 0.000 2.556 218 L HA 0.437 4.777 4.340 0.001 0.000 0.243 218 L C -1.760 175.112 176.870 0.004 0.000 1.331 218 L CA -1.537 53.308 54.840 0.007 0.000 0.927 218 L CB 1.330 43.391 42.059 0.004 0.000 1.219 218 L HN 0.036 nan 8.230 nan 0.000 0.490 219 P HA -0.289 nan 4.420 nan 0.000 0.222 219 P C 1.435 178.737 177.300 0.004 0.000 1.154 219 P CA 1.511 64.612 63.100 0.002 0.000 0.874 219 P CB 0.145 31.849 31.700 0.006 0.000 0.787 220 E N -0.292 119.912 120.200 0.006 0.000 2.267 220 E HA -0.167 4.184 4.350 0.001 0.000 0.197 220 E C 1.607 178.212 176.600 0.007 0.000 0.998 220 E CA 1.099 57.503 56.400 0.007 0.000 0.830 220 E CB -1.069 28.634 29.700 0.006 0.000 0.751 220 E HN 0.341 nan 8.360 nan 0.000 0.491 221 L N 1.075 122.302 121.223 0.006 0.000 2.607 221 L HA 0.137 4.477 4.340 0.001 0.000 0.228 221 L C 1.130 178.003 176.870 0.004 0.000 1.123 221 L CA -0.373 54.472 54.840 0.007 0.000 0.890 221 L CB -0.280 41.783 42.059 0.006 0.000 1.103 221 L HN 0.092 nan 8.230 nan 0.000 0.468 222 N N 0.715 119.416 118.700 0.002 0.000 2.232 222 N HA -0.128 4.613 4.740 0.001 0.000 0.251 222 N C 1.281 176.792 175.510 0.001 0.000 1.242 222 N CA 1.014 54.063 53.050 -0.001 0.000 0.837 222 N CB 0.497 38.983 38.487 -0.001 0.000 1.079 222 N HN 0.318 nan 8.380 nan 0.000 0.461 223 G N 2.641 111.440 108.800 -0.001 0.000 2.205 223 G HA2 -0.334 3.627 3.960 0.001 0.000 0.269 223 G HA3 -0.334 3.627 3.960 0.001 0.000 0.269 223 G C 0.783 175.686 174.900 0.005 0.000 0.977 223 G CA 0.874 45.975 45.100 0.001 0.000 0.652 223 G HN 0.730 nan 8.290 nan 0.000 0.539 224 K N -0.717 119.688 120.400 0.008 0.000 2.374 224 K HA 0.448 4.768 4.320 0.001 0.000 0.196 224 K C 0.563 177.172 176.600 0.016 0.000 1.023 224 K CA 0.247 56.543 56.287 0.015 0.000 1.103 224 K CB 0.416 32.928 32.500 0.020 0.000 0.848 224 K HN 0.395 nan 8.250 nan 0.000 0.528 225 L N -0.431 120.796 121.223 0.008 0.000 2.422 225 L HA 0.424 4.765 4.340 0.001 0.000 0.264 225 L C -0.468 176.400 176.870 -0.004 0.000 0.984 225 L CA -0.693 54.150 54.840 0.004 0.000 0.819 225 L CB 2.477 44.536 42.059 0.000 0.000 1.330 225 L HN -0.222 nan 8.230 nan 0.000 0.410 226 T N 0.336 114.886 114.554 -0.006 0.000 2.786 226 T HA 0.827 5.178 4.350 0.001 0.000 0.316 226 T C -0.971 173.718 174.700 -0.019 0.000 1.503 226 T CA 0.154 62.245 62.100 -0.015 0.000 1.019 226 T CB 2.101 70.960 68.868 -0.014 0.000 1.415 226 T HN 0.998 nan 8.240 nan 0.000 0.496 227 G N 0.999 109.780 108.800 -0.031 0.000 2.427 227 G HA2 0.596 4.557 3.960 0.001 0.000 0.306 227 G HA3 0.596 4.557 3.960 0.001 0.000 0.306 227 G C -1.662 173.198 174.900 -0.066 0.000 1.280 227 G CA -0.147 44.929 45.100 -0.041 0.000 0.837 227 G HN 1.009 nan 8.290 nan 0.000 0.482 228 M N -1.526 118.019 119.600 -0.091 0.000 3.079 228 M HA 0.961 5.442 4.480 0.001 0.000 0.277 228 M C -0.496 175.703 176.300 -0.168 0.000 1.317 228 M CA -0.808 54.404 55.300 -0.148 0.000 0.793 228 M CB 1.422 33.890 32.600 -0.219 0.000 1.690 228 M HN 1.828 nan 8.290 nan 0.000 0.451 229 A N 0.039 122.713 122.820 -0.245 0.000 2.469 229 A HA 0.921 5.242 4.320 0.001 0.000 0.299 229 A C -2.004 175.362 177.584 -0.364 0.000 1.098 229 A CA -0.525 51.400 52.037 -0.187 0.000 0.737 229 A CB 1.302 20.271 19.000 -0.051 0.000 1.312 229 A HN 0.668 nan 8.150 nan 0.000 0.414 230 F N 1.442 121.415 119.950 0.039 0.000 2.496 230 F HA 0.457 4.985 4.527 0.001 0.000 0.341 230 F C 0.491 176.321 175.800 0.050 0.000 1.134 230 F CA -0.526 57.493 58.000 0.032 0.000 0.968 230 F CB 1.751 40.763 39.000 0.020 0.000 1.205 230 F HN 0.430 nan 8.300 nan 0.000 0.436 231 R N 3.153 123.779 120.500 0.210 0.000 2.267 231 R HA 0.546 4.887 4.340 0.001 0.000 0.319 231 R C -0.531 175.856 176.300 0.145 0.000 1.067 231 R CA -0.318 55.873 56.100 0.151 0.000 0.936 231 R CB 1.217 31.567 30.300 0.083 0.000 1.006 231 R HN 0.507 nan 8.270 nan 0.000 0.452 232 V N 0.909 120.898 119.914 0.126 0.000 3.019 232 V HA 0.590 4.711 4.120 0.001 0.000 0.317 232 V C -2.375 173.761 176.094 0.069 0.000 1.094 232 V CA -2.785 59.567 62.300 0.087 0.000 1.000 232 V CB 2.022 33.888 31.823 0.072 0.000 1.060 232 V HN 0.488 nan 8.190 nan 0.000 0.443 233 P HA 0.265 nan 4.420 nan 0.000 0.241 233 P C -0.244 177.076 177.300 0.034 0.000 1.760 233 P CA 0.383 63.506 63.100 0.039 0.000 1.081 233 P CB -0.747 30.970 31.700 0.028 0.000 1.975 234 T N -1.339 113.238 114.554 0.040 0.000 2.903 234 T HA 0.527 4.878 4.350 0.001 0.000 0.299 234 T C -2.413 172.303 174.700 0.026 0.000 1.093 234 T CA -2.184 59.933 62.100 0.029 0.000 1.002 234 T CB 2.268 71.159 68.868 0.037 0.000 1.127 234 T HN -0.169 nan 8.240 nan 0.000 0.488 235 P HA 0.199 nan 4.420 nan 0.000 0.226 235 P C 0.017 177.319 177.300 0.003 0.000 1.161 235 P CA 0.602 63.703 63.100 0.002 0.000 0.804 235 P CB 0.116 31.803 31.700 -0.022 0.000 0.829 236 N N -1.729 116.966 118.700 -0.008 0.000 2.710 236 N HA 0.384 5.124 4.740 0.001 0.000 0.257 236 N C -1.907 173.591 175.510 -0.019 0.000 1.327 236 N CA -0.539 52.507 53.050 -0.007 0.000 0.861 236 N CB 1.336 39.814 38.487 -0.015 0.000 1.532 236 N HN -0.285 nan 8.380 nan 0.000 0.499 237 V N 0.432 120.311 119.914 -0.059 0.000 3.301 237 V HA -0.114 4.007 4.120 0.001 0.000 0.474 237 V C -0.626 175.363 176.094 -0.175 0.000 0.682 237 V CA 0.326 62.579 62.300 -0.077 0.000 2.015 237 V CB -1.538 30.322 31.823 0.061 0.000 2.470 237 V HN 0.775 nan 8.190 nan 0.000 0.499 238 S N 2.675 118.065 115.700 -0.516 0.000 2.751 238 S HA 0.954 5.424 4.470 0.001 0.000 0.310 238 S C -0.368 173.995 174.600 -0.395 0.000 1.128 238 S CA -0.264 57.551 58.200 -0.642 0.000 0.931 238 S CB 2.566 64.953 63.200 -1.356 0.000 1.177 238 S HN 1.725 nan 8.310 nan 0.000 0.530 239 V N 1.287 121.071 119.914 -0.217 0.000 2.969 239 V HA 0.722 4.843 4.120 0.001 0.000 0.304 239 V C -1.334 174.724 176.094 -0.061 0.000 1.192 239 V CA -0.685 61.471 62.300 -0.240 0.000 0.962 239 V CB 1.916 33.144 31.823 -0.991 0.000 1.045 239 V HN 0.886 nan 8.190 nan 0.000 0.428 240 V N 2.598 122.457 119.914 -0.093 0.000 2.532 240 V HA 0.761 4.882 4.120 0.001 0.000 0.295 240 V C -0.674 175.325 176.094 -0.159 0.000 1.041 240 V CA -0.206 62.040 62.300 -0.090 0.000 0.926 240 V CB 1.787 33.544 31.823 -0.109 0.000 0.992 240 V HN 0.970 nan 8.190 nan 0.000 0.457 241 D N 4.484 124.821 120.400 -0.106 0.000 2.446 241 D HA 0.297 4.938 4.640 0.001 0.000 0.251 241 D C -1.262 174.996 176.300 -0.069 0.000 1.137 241 D CA -0.361 53.576 54.000 -0.106 0.000 0.890 241 D CB 1.684 42.434 40.800 -0.083 0.000 1.071 241 D HN 0.644 nan 8.370 nan 0.000 0.528 242 L N 3.786 124.970 121.223 -0.066 0.000 2.262 242 L HA 0.419 4.760 4.340 0.001 0.000 0.288 242 L C -0.549 176.284 176.870 -0.063 0.000 1.035 242 L CA -0.095 54.718 54.840 -0.044 0.000 0.820 242 L CB 1.386 43.434 42.059 -0.018 0.000 1.204 242 L HN 0.155 nan 8.230 nan 0.000 0.424 243 T N 5.573 120.082 114.554 -0.075 0.000 2.733 243 T HA 0.595 4.945 4.350 0.001 0.000 0.294 243 T C -0.350 174.296 174.700 -0.091 0.000 0.956 243 T CA -0.351 61.658 62.100 -0.150 0.000 0.987 243 T CB 0.655 69.434 68.868 -0.148 0.000 0.920 243 T HN 0.504 nan 8.240 nan 0.000 0.470 244 V N 1.646 121.493 119.914 -0.112 0.000 2.823 244 V HA 0.728 4.848 4.120 0.001 0.000 0.312 244 V C -0.502 175.657 176.094 0.109 0.000 1.072 244 V CA -1.362 60.948 62.300 0.017 0.000 0.937 244 V CB 2.219 34.064 31.823 0.036 0.000 1.013 244 V HN 0.548 nan 8.190 nan 0.000 0.430 245 R N 2.830 123.455 120.500 0.208 0.000 2.255 245 R HA 0.619 4.959 4.340 0.001 0.000 0.326 245 R C -1.037 175.350 176.300 0.145 0.000 0.986 245 R CA -0.530 55.727 56.100 0.262 0.000 0.847 245 R CB 1.404 31.835 30.300 0.218 0.000 1.111 245 R HN 0.819 nan 8.270 nan 0.000 0.452 246 L N 2.739 124.037 121.223 0.125 0.000 2.307 246 L HA 0.239 4.580 4.340 0.001 0.000 0.282 246 L C 1.853 178.780 176.870 0.095 0.000 1.051 246 L CA -0.267 54.633 54.840 0.100 0.000 0.804 246 L CB 1.511 43.601 42.059 0.050 0.000 1.197 246 L HN 0.641 nan 8.230 nan 0.000 0.431 247 E N 2.506 122.768 120.200 0.105 0.000 2.001 247 E HA -0.109 4.241 4.350 0.001 0.000 0.193 247 E C 0.119 176.774 176.600 0.092 0.000 0.994 247 E CA 1.087 57.537 56.400 0.084 0.000 0.815 247 E CB 0.352 30.098 29.700 0.077 0.000 0.770 247 E HN 0.431 nan 8.360 nan 0.000 0.453 248 K N 0.956 121.437 120.400 0.135 0.000 2.322 248 K HA 0.287 4.608 4.320 0.001 0.000 0.283 248 K C -0.624 176.057 176.600 0.134 0.000 1.042 248 K CA 0.027 56.403 56.287 0.148 0.000 0.958 248 K CB 1.580 34.202 32.500 0.205 0.000 0.984 248 K HN 0.269 nan 8.250 nan 0.000 0.473 249 A N 2.103 124.974 122.820 0.086 0.000 2.483 249 A HA 0.534 4.854 4.320 0.001 0.000 0.238 249 A C -0.274 177.324 177.584 0.022 0.000 1.070 249 A CA 0.301 52.363 52.037 0.042 0.000 0.770 249 A CB 0.120 19.143 19.000 0.039 0.000 1.008 249 A HN 0.718 nan 8.150 nan 0.000 0.497 250 A N 1.309 124.083 122.820 -0.076 0.000 2.532 250 A HA 0.632 4.953 4.320 0.001 0.000 0.296 250 A C -0.057 177.450 177.584 -0.129 0.000 1.058 250 A CA 0.073 52.015 52.037 -0.159 0.000 0.729 250 A CB 0.294 18.921 19.000 -0.623 0.000 1.285 250 A HN 1.951 nan 8.150 nan 0.000 0.396 251 T N -0.545 113.981 114.554 -0.047 0.000 2.816 251 T HA 0.371 4.722 4.350 0.001 0.000 0.282 251 T C 0.923 175.641 174.700 0.029 0.000 0.993 251 T CA 0.145 62.255 62.100 0.016 0.000 0.994 251 T CB 0.361 69.256 68.868 0.045 0.000 1.025 251 T HN 0.747 nan 8.240 nan 0.000 0.529 252 Y N 0.740 121.025 120.300 -0.026 0.000 2.293 252 Y HA -0.021 4.529 4.550 0.001 0.000 0.291 252 Y C 2.476 178.404 175.900 0.047 0.000 1.137 252 Y CA 1.612 59.716 58.100 0.007 0.000 1.202 252 Y CB -0.311 38.168 38.460 0.031 0.000 0.990 252 Y HN 0.678 nan 8.280 nan 0.000 0.537 253 E N 0.222 120.467 120.200 0.074 0.000 2.110 253 E HA -0.218 4.133 4.350 0.001 0.000 0.193 253 E C 2.058 178.648 176.600 -0.017 0.000 0.988 253 E CA 1.486 57.905 56.400 0.031 0.000 0.804 253 E CB -0.286 29.451 29.700 0.062 0.000 0.745 253 E HN 0.662 nan 8.360 nan 0.000 0.458 254 Q N -0.180 119.616 119.800 -0.006 0.000 2.123 254 Q HA -0.004 4.336 4.340 0.001 0.000 0.199 254 Q C 2.386 178.417 176.000 0.052 0.000 0.966 254 Q CA 0.862 56.688 55.803 0.039 0.000 0.845 254 Q CB -0.058 28.733 28.738 0.090 0.000 0.907 254 Q HN 0.301 nan 8.270 nan 0.000 0.439 255 I N 0.933 121.441 120.570 -0.103 0.000 2.226 255 I HA -0.293 3.877 4.170 0.001 0.000 0.245 255 I C 2.035 178.029 176.117 -0.204 0.000 1.100 255 I CA 1.288 62.503 61.300 -0.141 0.000 1.374 255 I CB -0.238 37.574 38.000 -0.313 0.000 1.057 255 I HN 0.143 nan 8.210 nan 0.000 0.413 256 K N 1.269 121.514 120.400 -0.260 0.000 1.973 256 K HA -0.128 4.193 4.320 0.001 0.000 0.212 256 K C 2.335 178.829 176.600 -0.177 0.000 1.047 256 K CA 1.578 57.781 56.287 -0.140 0.000 0.937 256 K CB -0.500 32.035 32.500 0.058 0.000 0.721 256 K HN 0.257 nan 8.250 nan 0.000 0.440 257 A N 1.507 124.249 122.820 -0.130 0.000 1.971 257 A HA -0.269 4.052 4.320 0.001 0.000 0.222 257 A C 2.333 179.819 177.584 -0.162 0.000 1.182 257 A CA 2.309 54.256 52.037 -0.150 0.000 0.649 257 A CB -0.890 18.067 19.000 -0.071 0.000 0.818 257 A HN 0.421 nan 8.150 nan 0.000 0.458 258 A N -1.276 121.478 122.820 -0.111 0.000 1.970 258 A HA 0.216 4.537 4.320 0.001 0.000 0.216 258 A C 2.158 179.638 177.584 -0.173 0.000 1.170 258 A CA 1.336 53.304 52.037 -0.115 0.000 0.645 258 A CB -0.473 18.500 19.000 -0.045 0.000 0.816 258 A HN 0.359 nan 8.150 nan 0.000 0.447 259 V N 0.158 119.921 119.914 -0.251 0.000 2.346 259 V HA -0.195 3.926 4.120 0.001 0.000 0.244 259 V C 2.475 178.433 176.094 -0.227 0.000 1.037 259 V CA 2.220 64.345 62.300 -0.292 0.000 1.029 259 V CB -0.581 30.857 31.823 -0.641 0.000 0.663 259 V HN 0.673 nan 8.190 nan 0.000 0.454 260 K N 0.808 120.970 120.400 -0.398 0.000 2.044 260 K HA -0.218 4.102 4.320 0.001 0.000 0.210 260 K C 2.120 178.553 176.600 -0.278 0.000 1.049 260 K CA 1.854 57.796 56.287 -0.574 0.000 0.927 260 K CB -0.514 31.391 32.500 -0.991 0.000 0.713 260 K HN 0.397 nan 8.250 nan 0.000 0.443 261 A N 0.881 123.564 122.820 -0.227 0.000 1.851 261 A HA -0.162 4.159 4.320 0.001 0.000 0.216 261 A C 2.432 179.950 177.584 -0.111 0.000 1.195 261 A CA 2.289 54.237 52.037 -0.148 0.000 0.622 261 A CB -1.346 17.575 19.000 -0.131 0.000 0.831 261 A HN 0.512 nan 8.150 nan 0.000 0.444 262 A N -0.383 122.371 122.820 -0.110 0.000 1.940 262 A HA 0.100 4.421 4.320 0.001 0.000 0.219 262 A C 2.493 180.043 177.584 -0.056 0.000 1.176 262 A CA 2.340 54.328 52.037 -0.081 0.000 0.631 262 A CB -1.021 17.929 19.000 -0.084 0.000 0.814 262 A HN 1.152 nan 8.150 nan 0.000 0.446 263 A N -0.427 122.363 122.820 -0.049 0.000 1.877 263 A HA -0.166 4.155 4.320 0.001 0.000 0.216 263 A C 1.902 179.480 177.584 -0.009 0.000 1.186 263 A CA 1.695 53.731 52.037 -0.002 0.000 0.620 263 A CB -0.454 18.578 19.000 0.053 0.000 0.822 263 A HN 0.604 nan 8.150 nan 0.000 0.443 264 E N -1.093 119.083 120.200 -0.039 0.000 2.435 264 E HA 0.154 4.504 4.350 0.001 0.000 0.195 264 E C 1.318 177.899 176.600 -0.031 0.000 1.029 264 E CA 0.287 56.668 56.400 -0.032 0.000 0.865 264 E CB 0.116 29.785 29.700 -0.052 0.000 0.833 264 E HN 0.608 nan 8.360 nan 0.000 0.510 265 G N 0.554 109.331 108.800 -0.039 0.000 3.244 265 G HA2 -0.071 3.889 3.960 0.001 0.000 0.197 265 G HA3 -0.071 3.889 3.960 0.001 0.000 0.197 265 G C 0.711 175.591 174.900 -0.033 0.000 1.531 265 G CA -0.120 44.959 45.100 -0.035 0.000 0.747 265 G HN 0.125 nan 8.290 nan 0.000 0.763 266 E N 0.450 120.627 120.200 -0.038 0.000 2.208 266 E HA -0.210 4.140 4.350 0.001 0.000 0.202 266 E C 1.919 178.494 176.600 -0.042 0.000 1.014 266 E CA 1.347 57.725 56.400 -0.037 0.000 0.819 266 E CB -0.335 29.339 29.700 -0.042 0.000 0.735 266 E HN 0.370 nan 8.360 nan 0.000 0.469 267 M N 0.345 119.920 119.600 -0.043 0.000 2.371 267 M HA 0.159 4.640 4.480 0.001 0.000 0.246 267 M C 0.562 176.842 176.300 -0.032 0.000 1.103 267 M CA -0.137 55.135 55.300 -0.045 0.000 1.010 267 M CB 0.122 32.696 32.600 -0.043 0.000 1.457 267 M HN -0.100 nan 8.290 nan 0.000 0.486 268 K N 1.337 121.724 120.400 -0.022 0.000 2.513 268 K HA -0.016 4.305 4.320 0.001 0.000 0.275 268 K C 1.193 177.787 176.600 -0.010 0.000 1.025 268 K CA 1.381 57.664 56.287 -0.007 0.000 1.125 268 K CB 0.163 32.659 32.500 -0.007 0.000 0.843 268 K HN 0.590 nan 8.250 nan 0.000 0.486 269 G N 1.560 110.364 108.800 0.006 0.000 2.299 269 G HA2 -0.278 3.683 3.960 0.001 0.000 0.237 269 G HA3 -0.278 3.683 3.960 0.001 0.000 0.237 269 G C 0.728 175.624 174.900 -0.006 0.000 1.027 269 G CA 0.259 45.361 45.100 0.003 0.000 0.619 269 G HN 0.466 nan 8.290 nan 0.000 0.513 270 V N 0.074 119.974 119.914 -0.023 0.000 2.743 270 V HA 0.532 4.652 4.120 0.001 0.000 0.237 270 V C 1.035 177.128 176.094 -0.001 0.000 1.113 270 V CA 1.413 63.690 62.300 -0.038 0.000 1.141 270 V CB 0.494 32.258 31.823 -0.098 0.000 0.873 270 V HN 0.469 nan 8.190 nan 0.000 0.486 271 L N 0.538 121.765 121.223 0.007 0.000 2.295 271 L HA 0.802 5.142 4.340 0.001 0.000 0.285 271 L C 0.072 176.991 176.870 0.083 0.000 1.035 271 L CA 0.276 55.141 54.840 0.042 0.000 0.806 271 L CB 1.177 43.249 42.059 0.023 0.000 1.214 271 L HN 0.141 nan 8.230 nan 0.000 0.426 272 G N 2.728 111.607 108.800 0.131 0.000 2.568 272 G HA2 0.521 4.481 3.960 0.001 0.000 0.313 272 G HA3 0.521 4.481 3.960 0.001 0.000 0.313 272 G C -2.286 172.788 174.900 0.289 0.000 1.227 272 G CA -0.416 44.793 45.100 0.182 0.000 0.979 272 G HN 0.615 nan 8.290 nan 0.000 0.486 273 Y N -0.362 120.033 120.300 0.157 0.000 2.504 273 Y HA 0.681 5.231 4.550 0.001 0.000 0.344 273 Y C -0.516 175.504 175.900 0.201 0.000 1.023 273 Y CA -0.655 57.574 58.100 0.214 0.000 1.020 273 Y CB 2.586 41.134 38.460 0.146 0.000 1.282 273 Y HN 0.821 nan 8.280 nan 0.000 0.454 274 T N 3.792 118.135 114.554 -0.351 0.000 2.889 274 T HA 0.384 4.735 4.350 0.001 0.000 0.315 274 T C -1.004 173.509 174.700 -0.312 0.000 1.291 274 T CA -0.512 61.491 62.100 -0.163 0.000 1.028 274 T CB 1.504 70.408 68.868 0.061 0.000 1.235 274 T HN 0.816 nan 8.240 nan 0.000 0.491 275 E N 1.528 121.683 120.200 -0.076 0.000 2.734 275 E HA 0.213 4.564 4.350 0.001 0.000 0.211 275 E C -0.791 175.823 176.600 0.024 0.000 0.991 275 E CA -0.500 55.891 56.400 -0.015 0.000 1.065 275 E CB 0.601 30.355 29.700 0.089 0.000 1.047 275 E HN 0.478 nan 8.360 nan 0.000 0.470 276 D N 1.136 121.548 120.400 0.020 0.000 2.348 276 D HA 0.094 4.735 4.640 0.001 0.000 0.249 276 D C -0.406 175.902 176.300 0.014 0.000 1.110 276 D CA -0.260 53.748 54.000 0.014 0.000 0.967 276 D CB 1.000 41.797 40.800 -0.004 0.000 1.139 276 D HN -0.083 nan 8.370 nan 0.000 0.466 277 D N 0.386 120.785 120.400 -0.002 0.000 2.713 277 D HA 0.138 4.779 4.640 0.001 0.000 0.229 277 D C 0.079 176.361 176.300 -0.029 0.000 1.136 277 D CA -0.205 53.796 54.000 0.002 0.000 1.010 277 D CB 0.041 40.839 40.800 -0.003 0.000 1.084 277 D HN 0.076 nan 8.370 nan 0.000 0.495 278 V N -0.839 119.058 119.914 -0.027 0.000 2.953 278 V HA 0.625 4.745 4.120 0.001 0.000 0.304 278 V C 0.475 176.482 176.094 -0.144 0.000 1.073 278 V CA -0.720 61.495 62.300 -0.142 0.000 1.064 278 V CB 1.317 33.040 31.823 -0.168 0.000 1.047 278 V HN 0.128 nan 8.190 nan 0.000 0.478 279 V N 0.255 119.974 119.914 -0.325 0.000 3.158 279 V HA 0.648 4.768 4.120 0.001 0.000 0.311 279 V C 1.367 177.078 176.094 -0.638 0.000 1.181 279 V CA 0.053 62.172 62.300 -0.302 0.000 1.054 279 V CB 0.843 32.587 31.823 -0.131 0.000 1.085 279 V HN 1.339 nan 8.190 nan 0.000 0.446 280 S N 0.477 115.869 115.700 -0.514 0.000 2.372 280 S HA -0.275 4.195 4.470 0.001 0.000 0.227 280 S C 1.834 176.303 174.600 -0.217 0.000 1.044 280 S CA 2.535 60.511 58.200 -0.372 0.000 1.050 280 S CB -1.613 61.654 63.200 0.113 0.000 0.901 280 S HN 1.763 nan 8.310 nan 0.000 0.447 281 T N -0.412 114.027 114.554 -0.190 0.000 2.897 281 T HA -0.095 4.255 4.350 0.001 0.000 0.271 281 T C 1.096 175.634 174.700 -0.270 0.000 1.084 281 T CA 1.375 63.375 62.100 -0.168 0.000 1.123 281 T CB -0.755 68.035 68.868 -0.130 0.000 0.865 281 T HN 0.328 nan 8.240 nan 0.000 0.496 282 D N 0.542 120.652 120.400 -0.483 0.000 2.378 282 D HA 0.047 4.687 4.640 0.001 0.000 0.222 282 D C 0.378 176.081 176.300 -0.996 0.000 0.980 282 D CA 0.572 54.128 54.000 -0.740 0.000 0.907 282 D CB -0.243 39.978 40.800 -0.965 0.000 0.899 282 D HN 0.546 nan 8.370 nan 0.000 0.527 283 F N -0.413 119.408 119.950 -0.215 0.000 2.683 283 F HA 0.176 4.704 4.527 0.001 0.000 0.306 283 F C 0.643 176.424 175.800 -0.033 0.000 1.102 283 F CA -0.955 56.974 58.000 -0.118 0.000 1.244 283 F CB -0.263 38.660 39.000 -0.128 0.000 1.029 283 F HN -0.297 nan 8.300 nan 0.000 0.545 284 N N 1.231 119.956 118.700 0.042 0.000 2.406 284 N HA 0.390 5.130 4.740 0.001 0.000 0.265 284 N C 0.947 176.537 175.510 0.134 0.000 1.203 284 N CA 1.221 54.324 53.050 0.088 0.000 0.945 284 N CB 0.373 38.862 38.487 0.004 0.000 1.165 284 N HN 0.463 nan 8.380 nan 0.000 0.485 285 G N 2.137 111.057 108.800 0.201 0.000 2.192 285 G HA2 -0.234 3.726 3.960 0.001 0.000 0.193 285 G HA3 -0.234 3.726 3.960 0.001 0.000 0.193 285 G C -0.031 174.934 174.900 0.109 0.000 0.999 285 G CA -0.135 45.053 45.100 0.146 0.000 0.659 285 G HN 0.665 nan 8.290 nan 0.000 0.503 286 E N 0.898 121.189 120.200 0.152 0.000 2.417 286 E HA 0.426 4.777 4.350 0.001 0.000 0.261 286 E C 1.416 178.096 176.600 0.134 0.000 1.000 286 E CA 0.631 57.135 56.400 0.174 0.000 0.919 286 E CB 1.110 30.977 29.700 0.279 0.000 0.955 286 E HN 0.260 nan 8.360 nan 0.000 0.455 287 V N 3.588 123.565 119.914 0.106 0.000 2.825 287 V HA -0.048 4.073 4.120 0.001 0.000 0.246 287 V C 0.829 176.971 176.094 0.080 0.000 1.068 287 V CA 0.192 62.538 62.300 0.077 0.000 1.088 287 V CB 0.080 31.933 31.823 0.050 0.000 0.733 287 V HN 0.698 nan 8.190 nan 0.000 0.468 288 C N 2.880 122.237 119.300 0.094 0.000 2.657 288 C HA 0.136 4.596 4.460 0.001 0.000 0.404 288 C C 2.276 177.324 174.990 0.097 0.000 1.369 288 C CA 0.565 59.633 59.018 0.083 0.000 1.665 288 C CB -0.267 27.532 27.740 0.099 0.000 2.453 288 C HN 0.700 nan 8.230 nan 0.000 0.599 289 T N -0.223 114.375 114.554 0.073 0.000 3.155 289 T HA -0.029 4.321 4.350 0.001 0.000 0.264 289 T C 0.531 175.276 174.700 0.075 0.000 1.160 289 T CA 0.718 62.875 62.100 0.095 0.000 1.075 289 T CB -0.056 68.849 68.868 0.062 0.000 0.921 289 T HN 0.671 nan 8.240 nan 0.000 0.533 290 S N 0.248 115.988 115.700 0.066 0.000 2.481 290 S HA 0.440 4.910 4.470 0.001 0.000 0.262 290 S C -1.221 173.423 174.600 0.073 0.000 1.061 290 S CA -0.803 57.426 58.200 0.048 0.000 1.039 290 S CB 0.860 64.065 63.200 0.007 0.000 1.170 290 S HN 0.172 nan 8.310 nan 0.000 0.437 291 V N 5.816 125.758 119.914 0.047 0.000 2.328 291 V HA 0.473 4.593 4.120 0.001 0.000 0.278 291 V C 0.002 176.147 176.094 0.085 0.000 1.021 291 V CA -0.714 61.619 62.300 0.055 0.000 0.838 291 V CB 0.629 32.403 31.823 -0.081 0.000 0.999 291 V HN 0.843 nan 8.190 nan 0.000 0.447 292 F N 4.458 124.415 119.950 0.013 0.000 2.541 292 F HA 0.227 4.754 4.527 0.001 0.000 0.378 292 F C 0.635 176.400 175.800 -0.059 0.000 1.068 292 F CA 0.024 58.019 58.000 -0.010 0.000 1.199 292 F CB 0.502 39.531 39.000 0.047 0.000 1.091 292 F HN 0.537 nan 8.300 nan 0.000 0.555 293 D N 5.877 125.913 120.400 -0.608 0.000 2.456 293 D HA 0.280 4.920 4.640 0.001 0.000 0.219 293 D C 0.756 176.667 176.300 -0.649 0.000 1.126 293 D CA 0.216 53.992 54.000 -0.375 0.000 0.890 293 D CB 1.413 42.183 40.800 -0.049 0.000 1.025 293 D HN 0.730 nan 8.370 nan 0.000 0.511 294 A N 4.859 127.402 122.820 -0.461 0.000 1.865 294 A HA -0.204 4.116 4.320 0.001 0.000 0.217 294 A C 1.914 179.549 177.584 0.085 0.000 1.191 294 A CA 1.325 53.286 52.037 -0.126 0.000 0.623 294 A CB -0.168 18.838 19.000 0.010 0.000 0.826 294 A HN 0.575 nan 8.150 nan 0.000 0.444 295 K N -0.292 120.126 120.400 0.030 0.000 2.288 295 K HA 0.088 4.409 4.320 0.001 0.000 0.201 295 K C 2.108 178.705 176.600 -0.005 0.000 1.048 295 K CA 0.832 57.148 56.287 0.048 0.000 0.956 295 K CB -0.225 32.298 32.500 0.039 0.000 0.746 295 K HN 0.445 nan 8.250 nan 0.000 0.461 296 A N 1.833 124.632 122.820 -0.035 0.000 1.929 296 A HA 0.050 4.370 4.320 0.001 0.000 0.216 296 A C 1.449 178.965 177.584 -0.113 0.000 1.176 296 A CA 0.922 52.924 52.037 -0.058 0.000 0.628 296 A CB -0.673 18.302 19.000 -0.043 0.000 0.816 296 A HN 0.320 nan 8.150 nan 0.000 0.444 297 G N -0.865 107.865 108.800 -0.117 0.000 2.594 297 G HA2 0.422 4.383 3.960 0.001 0.000 0.243 297 G HA3 0.422 4.383 3.960 0.001 0.000 0.243 297 G C -0.624 174.088 174.900 -0.313 0.000 1.229 297 G CA 0.131 45.163 45.100 -0.115 0.000 0.843 297 G HN 0.420 nan 8.290 nan 0.000 0.578 298 I N -0.069 120.313 120.570 -0.314 0.000 2.802 298 I HA 0.734 4.904 4.170 0.001 0.000 0.298 298 I C -0.388 175.544 176.117 -0.308 0.000 1.176 298 I CA -1.183 59.883 61.300 -0.389 0.000 1.025 298 I CB 2.065 39.925 38.000 -0.234 0.000 1.243 298 I HN 0.783 nan 8.210 nan 0.000 0.424 299 A N 5.676 128.318 122.820 -0.296 0.000 2.355 299 A HA 0.621 4.941 4.320 0.001 0.000 0.317 299 A C -0.187 177.349 177.584 -0.080 0.000 1.094 299 A CA -0.444 51.505 52.037 -0.147 0.000 0.764 299 A CB 1.199 20.157 19.000 -0.069 0.000 1.230 299 A HN 0.928 nan 8.150 nan 0.000 0.448 300 L N 1.685 122.899 121.223 -0.014 0.000 2.249 300 L HA 0.270 4.610 4.340 0.001 0.000 0.207 300 L C 0.369 177.282 176.870 0.072 0.000 1.090 300 L CA 1.817 56.693 54.840 0.061 0.000 0.802 300 L CB -0.456 41.724 42.059 0.202 0.000 0.947 300 L HN 0.981 nan 8.230 nan 0.000 0.453 301 N N -4.335 114.416 118.700 0.086 0.000 3.356 301 N HA 0.099 4.840 4.740 0.001 0.000 0.246 301 N C -0.391 175.158 175.510 0.065 0.000 1.480 301 N CA -0.174 52.918 53.050 0.070 0.000 0.877 301 N CB -0.338 38.195 38.487 0.077 0.000 1.431 301 N HN -0.255 nan 8.380 nan 0.000 0.500 302 D N -0.918 119.509 120.400 0.045 0.000 2.384 302 D HA -0.006 4.635 4.640 0.001 0.000 0.222 302 D C -0.092 176.219 176.300 0.017 0.000 0.976 302 D CA 0.860 54.871 54.000 0.020 0.000 0.915 302 D CB -0.292 40.517 40.800 0.014 0.000 0.896 302 D HN 0.470 nan 8.370 nan 0.000 0.523 303 N N -0.760 117.981 118.700 0.070 0.000 2.160 303 N HA 0.028 4.768 4.740 0.001 0.000 0.226 303 N C -0.738 174.899 175.510 0.212 0.000 1.256 303 N CA -0.189 52.916 53.050 0.092 0.000 0.890 303 N CB 1.427 39.958 38.487 0.074 0.000 1.116 303 N HN -0.005 nan 8.380 nan 0.000 0.517 304 F N 2.446 122.388 119.950 -0.013 0.000 2.617 304 F HA 0.417 4.945 4.527 0.001 0.000 0.325 304 F C -0.661 175.137 175.800 -0.003 0.000 1.179 304 F CA -1.095 56.902 58.000 -0.006 0.000 0.965 304 F CB 0.949 39.946 39.000 -0.006 0.000 1.232 304 F HN -0.219 nan 8.300 nan 0.000 0.461 305 V N 1.910 121.634 119.914 -0.316 0.000 3.206 305 V HA 0.723 4.843 4.120 0.001 0.000 0.305 305 V C -1.715 174.204 176.094 -0.292 0.000 1.257 305 V CA -1.172 60.973 62.300 -0.259 0.000 1.057 305 V CB 2.081 33.881 31.823 -0.039 0.000 1.075 305 V HN 0.645 nan 8.190 nan 0.000 0.443 306 K N 1.374 121.660 120.400 -0.190 0.000 2.413 306 K HA 0.828 5.149 4.320 0.001 0.000 0.257 306 K C -1.480 175.098 176.600 -0.037 0.000 0.946 306 K CA -0.442 55.757 56.287 -0.147 0.000 0.823 306 K CB 1.415 33.809 32.500 -0.176 0.000 1.109 306 K HN 0.840 nan 8.250 nan 0.000 0.427 307 L N 3.691 124.914 121.223 -0.001 0.000 2.346 307 L HA 0.669 5.010 4.340 0.001 0.000 0.274 307 L C -0.816 176.003 176.870 -0.085 0.000 1.007 307 L CA -1.436 53.438 54.840 0.056 0.000 0.818 307 L CB 2.035 44.235 42.059 0.236 0.000 1.284 307 L HN 0.237 nan 8.230 nan 0.000 0.424 308 V N 1.048 120.823 119.914 -0.231 0.000 2.540 308 V HA 0.616 4.737 4.120 0.001 0.000 0.302 308 V C -0.320 175.537 176.094 -0.395 0.000 1.035 308 V CA -0.392 61.708 62.300 -0.333 0.000 0.873 308 V CB 1.762 33.360 31.823 -0.374 0.000 0.992 308 V HN 0.790 nan 8.190 nan 0.000 0.428 309 S N 3.983 119.477 115.700 -0.343 0.000 2.619 309 S HA 0.632 5.103 4.470 0.001 0.000 0.280 309 S C -1.397 173.054 174.600 -0.248 0.000 1.150 309 S CA -0.572 57.496 58.200 -0.220 0.000 0.978 309 S CB 0.751 63.932 63.200 -0.032 0.000 1.041 309 S HN 0.538 nan 8.310 nan 0.000 0.485 310 W N 3.910 125.063 121.300 -0.245 0.000 2.283 310 W HA 0.600 5.260 4.660 0.001 0.000 0.341 310 W C -0.399 176.077 176.519 -0.070 0.000 1.206 310 W CA -0.211 56.959 57.345 -0.292 0.000 1.294 310 W CB 0.710 29.597 29.460 -0.955 0.000 1.154 310 W HN 0.674 nan 8.180 nan 0.000 0.613 311 Y N -0.260 120.075 120.300 0.060 0.000 2.348 311 Y HA 0.214 4.765 4.550 0.001 0.000 0.321 311 Y C -1.027 174.925 175.900 0.086 0.000 1.163 311 Y CA -2.247 55.879 58.100 0.044 0.000 1.070 311 Y CB 0.412 38.879 38.460 0.011 0.000 1.250 311 Y HN 0.381 nan 8.280 nan 0.000 0.425 312 D N 4.806 125.291 120.400 0.143 0.000 2.416 312 D HA -0.019 4.622 4.640 0.001 0.000 0.240 312 D C 0.645 177.002 176.300 0.095 0.000 1.250 312 D CA 0.194 54.250 54.000 0.093 0.000 0.967 312 D CB 0.360 41.264 40.800 0.173 0.000 1.059 312 D HN 0.824 nan 8.370 nan 0.000 0.512 313 N N 2.767 121.421 118.700 -0.077 0.000 2.586 313 N HA -0.201 4.539 4.740 0.001 0.000 0.191 313 N C 0.762 176.372 175.510 0.167 0.000 1.085 313 N CA 0.837 53.921 53.050 0.056 0.000 0.921 313 N CB 0.170 38.597 38.487 -0.100 0.000 0.954 313 N HN 0.591 nan 8.380 nan 0.000 0.448 314 E N -0.146 120.154 120.200 0.167 0.000 2.192 314 E HA 0.057 4.407 4.350 0.001 0.000 0.196 314 E C 1.408 178.103 176.600 0.159 0.000 0.922 314 E CA 0.563 57.074 56.400 0.185 0.000 0.924 314 E CB 0.223 30.052 29.700 0.215 0.000 0.911 314 E HN 0.232 nan 8.360 nan 0.000 0.478 315 T N 0.451 115.073 114.554 0.112 0.000 2.643 315 T HA -0.125 4.226 4.350 0.001 0.000 0.264 315 T C 1.819 176.577 174.700 0.097 0.000 1.045 315 T CA 1.306 63.433 62.100 0.046 0.000 1.155 315 T CB -0.806 68.080 68.868 0.030 0.000 0.863 315 T HN 0.313 nan 8.240 nan 0.000 0.420 316 G N 0.325 109.213 108.800 0.147 0.000 2.545 316 G HA2 -0.308 3.652 3.960 0.001 0.000 0.217 316 G HA3 -0.308 3.652 3.960 0.001 0.000 0.217 316 G C 1.385 176.380 174.900 0.158 0.000 1.218 316 G CA 1.188 46.378 45.100 0.150 0.000 0.787 316 G HN 0.499 nan 8.290 nan 0.000 0.571 317 Y N 1.792 122.156 120.300 0.106 0.000 2.102 317 Y HA -0.206 4.345 4.550 0.001 0.000 0.280 317 Y C 3.221 179.168 175.900 0.080 0.000 1.178 317 Y CA 1.943 60.104 58.100 0.101 0.000 1.146 317 Y CB -0.452 38.085 38.460 0.128 0.000 0.968 317 Y HN 0.227 nan 8.280 nan 0.000 0.504 318 S N 0.182 115.944 115.700 0.102 0.000 2.399 318 S HA -0.189 4.282 4.470 0.001 0.000 0.231 318 S C 1.817 176.389 174.600 -0.047 0.000 1.022 318 S CA 1.218 59.426 58.200 0.014 0.000 0.983 318 S CB -0.333 62.905 63.200 0.062 0.000 0.803 318 S HN 0.568 nan 8.310 nan 0.000 0.480 319 N N 0.721 119.406 118.700 -0.025 0.000 2.173 319 N HA 0.002 4.742 4.740 0.001 0.000 0.184 319 N C 1.480 176.962 175.510 -0.046 0.000 1.025 319 N CA 0.886 53.921 53.050 -0.026 0.000 0.852 319 N CB -0.126 38.360 38.487 -0.002 0.000 0.998 319 N HN 0.110 nan 8.380 nan 0.000 0.427 320 K N 1.033 121.392 120.400 -0.069 0.000 2.362 320 K HA 0.038 4.359 4.320 0.001 0.000 0.200 320 K C 1.834 178.386 176.600 -0.081 0.000 1.046 320 K CA 0.143 56.393 56.287 -0.061 0.000 0.952 320 K CB -0.515 31.941 32.500 -0.073 0.000 0.753 320 K HN -0.014 nan 8.250 nan 0.000 0.466 321 V N 0.501 120.291 119.914 -0.207 0.000 2.427 321 V HA -0.172 3.949 4.120 0.001 0.000 0.248 321 V C 1.952 177.993 176.094 -0.088 0.000 1.051 321 V CA 1.357 63.534 62.300 -0.205 0.000 1.048 321 V CB -0.268 31.410 31.823 -0.242 0.000 0.666 321 V HN 0.212 nan 8.190 nan 0.000 0.456 322 L N -0.494 120.691 121.223 -0.062 0.000 2.156 322 L HA -0.103 4.237 4.340 0.001 0.000 0.208 322 L C 2.209 179.073 176.870 -0.011 0.000 1.095 322 L CA 1.146 55.962 54.840 -0.039 0.000 0.770 322 L CB -0.593 41.445 42.059 -0.035 0.000 0.914 322 L HN 0.316 nan 8.230 nan 0.000 0.439 323 D N -0.020 120.399 120.400 0.031 0.000 2.178 323 D HA -0.143 4.498 4.640 0.001 0.000 0.202 323 D C 2.080 178.466 176.300 0.143 0.000 0.974 323 D CA 0.962 55.029 54.000 0.112 0.000 0.841 323 D CB 0.095 40.984 40.800 0.150 0.000 0.953 323 D HN 0.159 nan 8.370 nan 0.000 0.478 324 L N 0.590 121.856 121.223 0.071 0.000 2.179 324 L HA 0.048 4.389 4.340 0.001 0.000 0.208 324 L C 2.022 178.762 176.870 -0.218 0.000 1.096 324 L CA 0.913 55.637 54.840 -0.193 0.000 0.779 324 L CB -0.213 41.752 42.059 -0.158 0.000 0.922 324 L HN -0.068 nan 8.230 nan 0.000 0.443 325 I N -0.826 119.668 120.570 -0.126 0.000 2.202 325 I HA -0.265 3.905 4.170 0.001 0.000 0.242 325 I C 2.530 178.573 176.117 -0.122 0.000 1.091 325 I CA 1.084 62.304 61.300 -0.133 0.000 1.368 325 I CB -0.435 37.507 38.000 -0.097 0.000 1.058 325 I HN 0.327 nan 8.210 nan 0.000 0.410 326 A N 0.026 122.805 122.820 -0.070 0.000 1.851 326 A HA -0.307 4.013 4.320 0.001 0.000 0.216 326 A C 2.315 179.853 177.584 -0.076 0.000 1.195 326 A CA 1.846 53.853 52.037 -0.049 0.000 0.622 326 A CB -1.253 17.748 19.000 0.001 0.000 0.831 326 A HN 0.486 nan 8.150 nan 0.000 0.444 327 H N 0.490 119.450 119.070 -0.184 0.000 2.252 327 H HA -0.210 4.347 4.556 0.001 0.000 0.292 327 H C 2.109 177.228 175.328 -0.349 0.000 1.082 327 H CA 2.574 58.459 56.048 -0.273 0.000 1.229 327 H CB -0.331 29.134 29.762 -0.494 0.000 1.353 327 H HN 0.593 nan 8.280 nan 0.000 0.488 328 I N -0.829 119.431 120.570 -0.517 0.000 2.700 328 I HA -0.126 4.045 4.170 0.001 0.000 0.261 328 I C 1.952 177.944 176.117 -0.209 0.000 1.219 328 I CA 1.441 62.366 61.300 -0.626 0.000 1.463 328 I CB -0.137 37.370 38.000 -0.821 0.000 1.092 328 I HN 0.009 nan 8.210 nan 0.000 0.452 329 S N 0.923 116.512 115.700 -0.185 0.000 2.421 329 S HA 0.002 4.473 4.470 0.001 0.000 0.224 329 S C 1.214 175.757 174.600 -0.095 0.000 1.035 329 S CA 0.252 58.387 58.200 -0.108 0.000 0.953 329 S CB -0.196 62.946 63.200 -0.097 0.000 0.810 329 S HN 0.533 nan 8.310 nan 0.000 0.497 330 K N 0.000 120.322 120.400 -0.129 0.000 2.780 330 K HA 0.000 4.321 4.320 0.001 0.000 0.191 330 K CA 0.000 56.219 56.287 -0.114 0.000 0.838 330 K CB 0.000 32.422 32.500 -0.129 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543