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 3l8c_1_A DATA FIRST_RESID -3 DATA SEQUENCE SLKDMIDSIE QFAQTQADFP VYDCLGERRT YGQLKRDSDS IAAFIDSLAL DATA SEQUENCE LAKSPVLVFG AQTYDMLATF VALTKSGHAY IPVDVHSAPE RILAIIEIAK DATA SEQUENCE PSLIIAIEEF PLTIEGISLV SLSEIESAKL AEMPYERTHS VKGDDNYYII DATA SEQUENCE FTSXXXGQPK GVQISHDNLL SFTNWMIEDA AFDVPKQPQM LAQPPYSFDL DATA SEQUENCE SVMYWAPTLA LGGTLFALPK ELVADFKQLF TTIAQLPVGI WTSTPSFADM DATA SEQUENCE AMLSDDFCQA KMPALTHFYF DGEELTVSTA RKLFERFPSA KIINAYGPTE DATA SEQUENCE ATVALSAIEI TREMVDNYTR LPIGYPKPDS PTYIIDEDGK ELSSGEQGEI DATA SEQUENCE IVTGPAVSKG YLNNPEKTAE AFFTFKGQPA YHTGDIGSLT EDNILLYGGR DATA SEQUENCE LDFQIKXXXX XIELEDVSQQ LNQSPMVASA VAVPRYNKEH KXXXLLAYIV DATA SEQUENCE VKDGVKERFD RELELTKAIK ASVKDHMMSY MMPSKFLYRD SLPLTPNGKI DATA SEQUENCE DIKTLINEVN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -3 S C 0.000 174.602 174.600 0.004 0.000 1.055 -3 S CA 0.000 58.201 58.200 0.002 0.000 1.107 -3 S CB 0.000 63.201 63.200 0.002 0.000 0.593 -2 L N 4.723 125.954 121.223 0.012 0.000 2.456 -2 L HA 0.493 4.820 4.340 -0.021 0.000 0.272 -2 L C 1.269 178.151 176.870 0.019 0.000 1.189 -2 L CA 0.720 55.576 54.840 0.026 0.000 0.846 -2 L CB 0.480 42.567 42.059 0.047 0.000 1.111 -2 L HN 0.733 nan 8.230 nan 0.000 0.475 -1 K N 1.238 121.649 120.400 0.018 0.000 2.436 -1 K HA 0.234 4.542 4.320 -0.021 0.000 0.198 -1 K C -0.559 176.019 176.600 -0.036 0.000 1.174 -1 K CA 0.223 56.503 56.287 -0.012 0.000 0.951 -1 K CB 0.620 33.110 32.500 -0.017 0.000 1.040 -1 K HN 0.651 nan 8.250 nan 0.000 0.536 0 D N -0.001 120.423 120.400 0.040 0.000 2.804 0 D HA 0.040 4.667 4.640 -0.021 0.000 0.209 0 D C 0.348 176.842 176.300 0.324 0.000 1.314 0 D CA -0.143 53.924 54.000 0.112 0.000 0.894 0 D CB 1.350 42.193 40.800 0.072 0.000 1.615 0 D HN -0.215 nan 8.370 nan 0.000 0.571 1 M N 4.198 124.167 119.600 0.616 0.000 2.108 1 M HA -0.103 4.364 4.480 -0.021 0.000 0.261 1 M C 1.337 177.867 176.300 0.383 0.000 1.066 1 M CA 1.567 57.141 55.300 0.458 0.000 1.107 1 M CB -0.109 32.771 32.600 0.467 0.000 1.356 1 M HN 0.547 nan 8.290 nan 0.000 0.406 2 I N 0.040 120.836 120.570 0.377 0.000 2.163 2 I HA -0.257 3.901 4.170 -0.021 0.000 0.240 2 I C 1.926 178.165 176.117 0.203 0.000 1.081 2 I CA 1.353 62.815 61.300 0.270 0.000 1.353 2 I CB -2.063 36.073 38.000 0.226 0.000 1.054 2 I HN 0.227 nan 8.210 nan 0.000 0.407 3 D N 1.257 121.758 120.400 0.169 0.000 2.157 3 D HA -0.188 4.439 4.640 -0.021 0.000 0.191 3 D C 2.403 178.736 176.300 0.055 0.000 1.004 3 D CA 1.820 55.875 54.000 0.091 0.000 0.854 3 D CB -0.262 40.575 40.800 0.062 0.000 0.936 3 D HN 0.192 nan 8.370 nan 0.000 0.446 4 S N 0.150 115.904 115.700 0.090 0.000 2.353 4 S HA -0.153 4.304 4.470 -0.021 0.000 0.222 4 S C 2.129 176.793 174.600 0.107 0.000 1.035 4 S CA 1.322 59.543 58.200 0.034 0.000 1.025 4 S CB -0.362 62.947 63.200 0.182 0.000 0.902 4 S HN 0.483 nan 8.310 nan 0.000 0.440 5 I N -0.022 120.735 120.570 0.311 0.000 2.439 5 I HA -0.021 4.137 4.170 -0.021 0.000 0.251 5 I C 2.196 178.514 176.117 0.335 0.000 1.139 5 I CA 1.560 63.148 61.300 0.480 0.000 1.438 5 I CB -0.579 37.703 38.000 0.470 0.000 1.085 5 I HN 0.127 nan 8.210 nan 0.000 0.427 6 E N 1.554 121.869 120.200 0.191 0.000 2.058 6 E HA -0.312 4.025 4.350 -0.021 0.000 0.194 6 E C 2.343 178.978 176.600 0.058 0.000 0.997 6 E CA 2.046 58.521 56.400 0.125 0.000 0.801 6 E CB -0.282 29.472 29.700 0.090 0.000 0.746 6 E HN 0.676 nan 8.360 nan 0.000 0.450 7 Q N -0.843 118.922 119.800 -0.058 0.000 2.020 7 Q HA -0.192 4.135 4.340 -0.021 0.000 0.202 7 Q C 1.817 177.729 176.000 -0.147 0.000 0.982 7 Q CA 1.743 57.441 55.803 -0.176 0.000 0.838 7 Q CB -0.280 28.238 28.738 -0.366 0.000 0.899 7 Q HN 0.330 nan 8.270 nan 0.000 0.423 8 F N 0.500 120.437 119.950 -0.021 0.000 2.307 8 F HA -0.102 4.413 4.527 -0.021 0.000 0.301 8 F C 2.310 178.110 175.800 0.000 0.000 1.076 8 F CA 0.951 58.867 58.000 -0.139 0.000 1.383 8 F CB -0.689 38.018 39.000 -0.489 0.000 1.055 8 F HN 0.221 nan 8.300 nan 0.000 0.526 9 A N -0.521 122.457 122.820 0.262 0.000 1.929 9 A HA -0.140 4.167 4.320 -0.021 0.000 0.216 9 A C 2.246 179.918 177.584 0.147 0.000 1.176 9 A CA 1.063 53.244 52.037 0.240 0.000 0.628 9 A CB -0.380 18.749 19.000 0.215 0.000 0.816 9 A HN 0.240 nan 8.150 nan 0.000 0.444 10 Q N -0.715 119.139 119.800 0.089 0.000 2.079 10 Q HA -0.092 4.236 4.340 -0.021 0.000 0.200 10 Q C 2.044 178.076 176.000 0.053 0.000 0.974 10 Q CA 2.011 57.847 55.803 0.054 0.000 0.840 10 Q CB -1.000 27.750 28.738 0.019 0.000 0.898 10 Q HN 0.571 nan 8.270 nan 0.000 0.430 11 T N 1.270 115.852 114.554 0.047 0.000 2.978 11 T HA -0.056 4.282 4.350 -0.021 0.000 0.262 11 T C 0.621 175.366 174.700 0.074 0.000 1.063 11 T CA 0.878 63.003 62.100 0.042 0.000 1.140 11 T CB 0.145 69.015 68.868 0.003 0.000 0.886 11 T HN 0.418 nan 8.240 nan 0.000 0.470 12 Q N -0.538 119.332 119.800 0.116 0.000 2.706 12 Q HA 0.652 4.979 4.340 -0.021 0.000 0.335 12 Q C 1.020 177.148 176.000 0.214 0.000 0.796 12 Q CA -0.240 55.641 55.803 0.130 0.000 1.046 12 Q CB 0.311 29.074 28.738 0.041 0.000 1.448 12 Q HN 0.145 nan 8.270 nan 0.000 0.385 13 A N 1.068 123.997 122.820 0.182 0.000 1.927 13 A HA -0.232 4.076 4.320 -0.021 0.000 0.220 13 A C 1.321 179.027 177.584 0.203 0.000 1.185 13 A CA 2.092 54.245 52.037 0.193 0.000 0.639 13 A CB -0.217 18.860 19.000 0.128 0.000 0.820 13 A HN 0.499 nan 8.150 nan 0.000 0.451 14 D N -2.291 118.216 120.400 0.179 0.000 2.340 14 D HA 0.201 4.829 4.640 -0.021 0.000 0.217 14 D C -0.192 176.208 176.300 0.167 0.000 1.081 14 D CA -0.235 53.845 54.000 0.135 0.000 0.842 14 D CB -0.138 40.715 40.800 0.089 0.000 0.934 14 D HN 0.369 nan 8.370 nan 0.000 0.511 15 F N 2.258 122.281 119.950 0.122 0.000 2.484 15 F HA 0.244 4.758 4.527 -0.021 0.000 0.360 15 F C -2.074 173.843 175.800 0.196 0.000 1.101 15 F CA -2.312 55.769 58.000 0.135 0.000 1.251 15 F CB 0.869 39.929 39.000 0.101 0.000 1.132 15 F HN -0.240 nan 8.300 nan 0.000 0.570 16 P HA 0.024 nan 4.420 nan 0.000 0.276 16 P C 0.305 177.507 177.300 -0.163 0.000 1.253 16 P CA 0.239 63.151 63.100 -0.314 0.000 0.766 16 P CB 1.455 32.877 31.700 -0.464 0.000 0.845 17 V N 4.054 123.825 119.914 -0.239 0.000 3.174 17 V HA 0.122 4.229 4.120 -0.021 0.000 0.254 17 V C -0.245 175.756 176.094 -0.154 0.000 1.120 17 V CA 0.797 62.877 62.300 -0.367 0.000 1.114 17 V CB -0.546 30.730 31.823 -0.912 0.000 0.756 17 V HN 0.431 nan 8.190 nan 0.000 0.467 18 Y N 0.323 120.432 120.300 -0.319 0.000 2.470 18 Y HA 0.607 5.145 4.550 -0.021 0.000 0.341 18 Y C -1.299 174.369 175.900 -0.388 0.000 1.021 18 Y CA -1.247 56.679 58.100 -0.291 0.000 1.025 18 Y CB 1.792 40.175 38.460 -0.129 0.000 1.266 18 Y HN 0.143 nan 8.280 nan 0.000 0.448 19 D N 4.584 124.402 120.400 -0.971 0.000 2.855 19 D HA 0.208 4.835 4.640 -0.021 0.000 0.241 19 D C -1.782 174.119 176.300 -0.665 0.000 1.277 19 D CA -0.128 53.458 54.000 -0.689 0.000 0.918 19 D CB 1.635 41.949 40.800 -0.810 0.000 1.462 19 D HN 0.653 nan 8.370 nan 0.000 0.559 20 C N 6.812 125.933 119.300 -0.299 0.000 2.317 20 C HA 0.383 4.831 4.460 -0.021 0.000 0.306 20 C C 1.524 176.491 174.990 -0.039 0.000 1.087 20 C CA -0.382 58.554 59.018 -0.137 0.000 1.529 20 C CB -2.128 25.648 27.740 0.059 0.000 1.880 20 C HN 0.841 nan 8.230 nan 0.000 0.417 21 L N 4.672 125.885 121.223 -0.018 0.000 4.312 21 L HA -0.288 4.039 4.340 -0.021 0.000 0.427 21 L C 1.357 178.233 176.870 0.012 0.000 1.149 21 L CA 1.170 56.018 54.840 0.013 0.000 0.978 21 L CB -1.952 40.109 42.059 0.004 0.000 1.963 21 L HN 1.064 nan 8.230 nan 0.000 0.970 22 G N -1.484 107.315 108.800 -0.001 0.000 2.705 22 G HA2 -0.174 3.774 3.960 -0.021 0.000 0.193 22 G HA3 -0.174 3.774 3.960 -0.021 0.000 0.193 22 G C 0.044 174.923 174.900 -0.035 0.000 1.015 22 G CA 0.087 45.182 45.100 -0.008 0.000 0.743 22 G HN 0.327 nan 8.290 nan 0.000 0.476 23 E N 1.922 122.103 120.200 -0.032 0.000 2.217 23 E HA 0.384 4.721 4.350 -0.021 0.000 0.279 23 E C 0.108 176.672 176.600 -0.059 0.000 1.068 23 E CA -0.080 56.296 56.400 -0.040 0.000 0.882 23 E CB 0.305 29.994 29.700 -0.019 0.000 1.039 23 E HN 0.418 nan 8.360 nan 0.000 0.418 24 R N 3.477 123.916 120.500 -0.102 0.000 2.732 24 R HA 0.537 4.864 4.340 -0.021 0.000 0.278 24 R C -0.168 176.010 176.300 -0.203 0.000 0.976 24 R CA -0.981 55.031 56.100 -0.145 0.000 0.963 24 R CB 1.531 31.730 30.300 -0.168 0.000 1.150 24 R HN 0.347 nan 8.270 nan 0.000 0.478 25 R N 0.439 120.786 120.500 -0.255 0.000 2.795 25 R HA 0.400 4.728 4.340 -0.021 0.000 0.275 25 R C -0.400 175.743 176.300 -0.263 0.000 0.981 25 R CA -0.685 55.174 56.100 -0.402 0.000 0.917 25 R CB 2.185 31.885 30.300 -1.000 0.000 1.202 25 R HN 0.860 nan 8.270 nan 0.000 0.469 26 T N -2.510 111.930 114.554 -0.190 0.000 2.949 26 T HA 0.345 4.682 4.350 -0.021 0.000 0.287 26 T C 1.020 175.709 174.700 -0.018 0.000 1.034 26 T CA -0.559 61.503 62.100 -0.063 0.000 1.018 26 T CB 0.781 69.660 68.868 0.018 0.000 1.135 26 T HN 0.457 nan 8.240 nan 0.000 0.532 27 Y N 0.982 121.343 120.300 0.102 0.000 2.207 27 Y HA 0.026 4.563 4.550 -0.021 0.000 0.287 27 Y C 2.768 178.744 175.900 0.127 0.000 1.156 27 Y CA 1.994 60.184 58.100 0.149 0.000 1.182 27 Y CB -0.774 37.814 38.460 0.214 0.000 0.979 27 Y HN 0.903 nan 8.280 nan 0.000 0.521 28 G N -0.810 108.125 108.800 0.224 0.000 2.402 28 G HA2 -0.220 3.728 3.960 -0.021 0.000 0.216 28 G HA3 -0.220 3.728 3.960 -0.021 0.000 0.216 28 G C 1.435 176.392 174.900 0.095 0.000 1.162 28 G CA 0.740 45.927 45.100 0.145 0.000 0.777 28 G HN 0.388 nan 8.290 nan 0.000 0.539 29 Q N -0.587 119.248 119.800 0.058 0.000 2.079 29 Q HA 0.001 4.328 4.340 -0.021 0.000 0.200 29 Q C 2.471 178.527 176.000 0.093 0.000 0.974 29 Q CA 0.907 56.731 55.803 0.034 0.000 0.840 29 Q CB -0.283 28.424 28.738 -0.052 0.000 0.898 29 Q HN 0.401 nan 8.270 nan 0.000 0.430 30 L N 1.748 123.036 121.223 0.108 0.000 2.012 30 L HA -0.241 4.087 4.340 -0.021 0.000 0.210 30 L C 2.271 179.183 176.870 0.070 0.000 1.073 30 L CA 2.008 56.919 54.840 0.118 0.000 0.748 30 L CB -0.537 41.552 42.059 0.049 0.000 0.891 30 L HN 0.069 nan 8.230 nan 0.000 0.431 31 K N -0.782 119.678 120.400 0.101 0.000 2.032 31 K HA -0.223 4.084 4.320 -0.021 0.000 0.209 31 K C 2.365 179.001 176.600 0.061 0.000 1.048 31 K CA 1.769 58.112 56.287 0.093 0.000 0.927 31 K CB -0.195 32.379 32.500 0.123 0.000 0.712 31 K HN 0.290 nan 8.250 nan 0.000 0.441 32 R N 0.318 120.852 120.500 0.058 0.000 2.066 32 R HA -0.096 4.232 4.340 -0.021 0.000 0.232 32 R C 2.052 178.361 176.300 0.014 0.000 1.131 32 R CA 1.745 57.869 56.100 0.040 0.000 0.955 32 R CB -0.223 30.099 30.300 0.036 0.000 0.851 32 R HN 0.322 nan 8.270 nan 0.000 0.432 33 D N 0.008 120.416 120.400 0.013 0.000 2.116 33 D HA -0.169 4.459 4.640 -0.021 0.000 0.193 33 D C 2.002 178.249 176.300 -0.089 0.000 0.998 33 D CA 2.073 56.057 54.000 -0.028 0.000 0.836 33 D CB -0.324 40.484 40.800 0.014 0.000 0.951 33 D HN 0.242 nan 8.370 nan 0.000 0.449 34 S N 0.184 115.828 115.700 -0.093 0.000 2.406 34 S HA -0.114 4.343 4.470 -0.021 0.000 0.228 34 S C 1.569 176.089 174.600 -0.132 0.000 1.020 34 S CA 0.812 58.931 58.200 -0.136 0.000 0.965 34 S CB -0.090 63.033 63.200 -0.129 0.000 0.798 34 S HN -0.027 nan 8.310 nan 0.000 0.488 35 D N 1.565 121.931 120.400 -0.056 0.000 2.149 35 D HA -0.045 4.582 4.640 -0.021 0.000 0.198 35 D C 2.064 178.326 176.300 -0.063 0.000 0.990 35 D CA 1.369 55.355 54.000 -0.022 0.000 0.839 35 D CB -0.465 40.395 40.800 0.100 0.000 0.948 35 D HN 0.486 nan 8.370 nan 0.000 0.460 36 S N -0.775 114.900 115.700 -0.042 0.000 2.425 36 S HA 0.030 4.487 4.470 -0.021 0.000 0.225 36 S C 2.037 176.616 174.600 -0.035 0.000 1.024 36 S CA 0.118 58.307 58.200 -0.018 0.000 0.951 36 S CB -0.007 63.183 63.200 -0.016 0.000 0.796 36 S HN 0.144 nan 8.310 nan 0.000 0.498 37 I N 1.722 122.239 120.570 -0.089 0.000 2.252 37 I HA -0.103 4.055 4.170 -0.021 0.000 0.245 37 I C 2.785 178.858 176.117 -0.073 0.000 1.102 37 I CA 0.995 62.260 61.300 -0.059 0.000 1.385 37 I CB -0.554 37.370 38.000 -0.127 0.000 1.064 37 I HN 0.314 nan 8.210 nan 0.000 0.414 38 A N 1.088 123.745 122.820 -0.272 0.000 1.903 38 A HA -0.292 4.015 4.320 -0.021 0.000 0.219 38 A C 2.562 179.907 177.584 -0.398 0.000 1.191 38 A CA 2.387 54.102 52.037 -0.537 0.000 0.638 38 A CB -1.034 17.213 19.000 -1.256 0.000 0.823 38 A HN 0.454 nan 8.150 nan 0.000 0.451 39 A N -1.363 121.326 122.820 -0.218 0.000 1.883 39 A HA -0.073 4.235 4.320 -0.021 0.000 0.217 39 A C 2.087 179.741 177.584 0.116 0.000 1.186 39 A CA 1.741 53.845 52.037 0.112 0.000 0.624 39 A CB -0.774 18.340 19.000 0.189 0.000 0.822 39 A HN 0.790 nan 8.150 nan 0.000 0.444 40 F N 0.486 120.410 119.950 -0.043 0.000 2.134 40 F HA -0.161 4.353 4.527 -0.021 0.000 0.299 40 F C 1.867 177.642 175.800 -0.042 0.000 1.097 40 F CA 1.655 59.631 58.000 -0.040 0.000 1.264 40 F CB -0.280 38.681 39.000 -0.064 0.000 1.001 40 F HN 0.183 nan 8.300 nan 0.000 0.479 41 I N 0.400 120.903 120.570 -0.112 0.000 2.142 41 I HA -0.324 3.833 4.170 -0.021 0.000 0.240 41 I C 2.163 178.203 176.117 -0.128 0.000 1.078 41 I CA 1.769 62.953 61.300 -0.193 0.000 1.343 41 I CB -0.660 37.291 38.000 -0.082 0.000 1.046 41 I HN 0.035 nan 8.210 nan 0.000 0.405 42 D N 0.385 120.798 120.400 0.022 0.000 2.133 42 D HA -0.200 4.428 4.640 -0.021 0.000 0.195 42 D C 2.375 178.676 176.300 0.001 0.000 0.997 42 D CA 1.918 55.986 54.000 0.114 0.000 0.840 42 D CB -0.355 40.606 40.800 0.270 0.000 0.947 42 D HN 0.390 nan 8.370 nan 0.000 0.452 43 S N -0.195 115.466 115.700 -0.064 0.000 2.469 43 S HA -0.079 4.379 4.470 -0.021 0.000 0.238 43 S C 2.026 176.523 174.600 -0.172 0.000 0.998 43 S CA 0.387 58.530 58.200 -0.095 0.000 0.957 43 S CB -0.482 62.672 63.200 -0.076 0.000 0.764 43 S HN 0.277 nan 8.310 nan 0.000 0.514 44 L N 0.853 121.914 121.223 -0.270 0.000 2.478 44 L HA 0.234 4.562 4.340 -0.021 0.000 0.223 44 L C 1.635 178.416 176.870 -0.147 0.000 1.140 44 L CA 0.346 55.026 54.840 -0.267 0.000 0.842 44 L CB -0.825 41.011 42.059 -0.372 0.000 0.953 44 L HN 0.506 nan 8.230 nan 0.000 0.452 45 A N 0.406 123.169 122.820 -0.095 0.000 2.791 45 A HA -0.201 4.106 4.320 -0.021 0.000 0.292 45 A C 0.430 177.986 177.584 -0.045 0.000 1.487 45 A CA 0.357 52.364 52.037 -0.051 0.000 0.760 45 A CB -2.396 16.575 19.000 -0.048 0.000 1.031 45 A HN 0.324 nan 8.150 nan 0.000 0.503 46 L N -1.020 120.175 121.223 -0.046 0.000 2.473 46 L HA 0.323 4.650 4.340 -0.021 0.000 0.268 46 L C 1.244 178.137 176.870 0.038 0.000 1.215 46 L CA -0.580 54.243 54.840 -0.029 0.000 0.823 46 L CB 0.276 42.278 42.059 -0.094 0.000 1.099 46 L HN 0.440 nan 8.230 nan 0.000 0.483 47 L N 1.585 122.831 121.223 0.039 0.000 2.461 47 L HA 0.145 4.473 4.340 -0.021 0.000 0.272 47 L C 0.733 177.654 176.870 0.085 0.000 1.197 47 L CA -0.233 54.630 54.840 0.039 0.000 0.836 47 L CB 0.615 42.688 42.059 0.023 0.000 1.105 47 L HN 0.733 nan 8.230 nan 0.000 0.477 48 A N 3.546 126.372 122.820 0.009 0.000 2.546 48 A HA 0.144 4.451 4.320 -0.021 0.000 0.243 48 A C 0.886 178.444 177.584 -0.043 0.000 1.063 48 A CA 0.068 52.073 52.037 -0.053 0.000 0.757 48 A CB -0.079 18.861 19.000 -0.099 0.000 0.991 48 A HN 0.909 nan 8.150 nan 0.000 0.503 49 K N -0.018 120.285 120.400 -0.162 0.000 3.500 49 K HA -0.158 4.149 4.320 -0.021 0.000 0.313 49 K C 0.421 177.046 176.600 0.041 0.000 1.338 49 K CA 0.995 57.208 56.287 -0.124 0.000 0.963 49 K CB -2.433 30.023 32.500 -0.072 0.000 1.267 49 K HN 1.149 nan 8.250 nan 0.000 0.448 50 S N 1.471 117.282 115.700 0.185 0.000 2.564 50 S HA 0.347 4.804 4.470 -0.021 0.000 0.278 50 S C -1.705 173.032 174.600 0.228 0.000 1.333 50 S CA -1.064 57.242 58.200 0.177 0.000 1.048 50 S CB 0.956 64.236 63.200 0.134 0.000 0.900 50 S HN 0.001 nan 8.310 nan 0.000 0.505 51 P HA 0.392 nan 4.420 nan 0.000 0.276 51 P C -1.037 176.309 177.300 0.077 0.000 1.244 51 P CA -0.602 62.566 63.100 0.112 0.000 0.801 51 P CB 0.815 32.573 31.700 0.097 0.000 1.006 52 V N 2.898 122.862 119.914 0.082 0.000 2.638 52 V HA 0.290 4.397 4.120 -0.021 0.000 0.306 52 V C 0.171 176.324 176.094 0.097 0.000 1.052 52 V CA -0.880 61.441 62.300 0.036 0.000 0.885 52 V CB 2.002 33.813 31.823 -0.020 0.000 0.999 52 V HN 0.465 nan 8.190 nan 0.000 0.424 53 L N 5.478 126.739 121.223 0.062 0.000 2.290 53 L HA 0.622 4.949 4.340 -0.021 0.000 0.284 53 L C -0.855 176.077 176.870 0.104 0.000 1.078 53 L CA -0.190 54.712 54.840 0.103 0.000 0.815 53 L CB 1.237 43.330 42.059 0.056 0.000 1.162 53 L HN 0.503 nan 8.230 nan 0.000 0.435 54 V N 6.259 126.289 119.914 0.193 0.000 2.350 54 V HA 0.277 4.385 4.120 -0.021 0.000 0.285 54 V C -0.563 175.674 176.094 0.238 0.000 1.014 54 V CA -0.417 61.992 62.300 0.181 0.000 0.831 54 V CB 1.194 33.159 31.823 0.238 0.000 1.000 54 V HN 0.556 nan 8.190 nan 0.000 0.433 55 F N 4.674 124.659 119.950 0.057 0.000 2.388 55 F HA 0.876 5.390 4.527 -0.021 0.000 0.358 55 F C 0.477 176.318 175.800 0.068 0.000 1.122 55 F CA 0.357 58.429 58.000 0.120 0.000 1.056 55 F CB 1.214 40.360 39.000 0.243 0.000 1.155 55 F HN 0.647 nan 8.300 nan 0.000 0.461 56 G N 2.943 111.469 108.800 -0.456 0.000 2.348 56 G HA2 0.530 4.477 3.960 -0.021 0.000 0.296 56 G HA3 0.530 4.477 3.960 -0.021 0.000 0.296 56 G C -1.501 173.206 174.900 -0.321 0.000 1.258 56 G CA -0.179 44.690 45.100 -0.385 0.000 0.868 56 G HN 0.940 nan 8.290 nan 0.000 0.488 57 A N -1.185 121.525 122.820 -0.183 0.000 3.637 57 A HA 0.738 5.045 4.320 -0.021 0.000 0.192 57 A C 0.777 178.402 177.584 0.069 0.000 1.783 57 A CA 0.499 52.478 52.037 -0.096 0.000 1.891 57 A CB -0.030 18.906 19.000 -0.106 0.000 1.430 57 A HN 0.510 nan 8.150 nan 0.000 0.460 58 Q N 0.230 120.082 119.800 0.087 0.000 2.129 58 Q HA 0.222 4.549 4.340 -0.021 0.000 0.274 58 Q C -0.394 175.745 176.000 0.233 0.000 0.854 58 Q CA 0.046 55.992 55.803 0.239 0.000 1.123 58 Q CB 0.932 29.721 28.738 0.086 0.000 1.226 58 Q HN 0.812 nan 8.270 nan 0.000 0.454 59 T N -3.070 111.523 114.554 0.066 0.000 2.754 59 T HA 0.019 4.356 4.350 -0.021 0.000 0.286 59 T C 0.829 175.349 174.700 -0.301 0.000 0.997 59 T CA -0.478 61.615 62.100 -0.012 0.000 0.982 59 T CB 0.569 69.392 68.868 -0.075 0.000 1.027 59 T HN 0.281 nan 8.240 nan 0.000 0.529 60 Y N 0.949 120.760 120.300 -0.817 0.000 2.207 60 Y HA -0.150 4.388 4.550 -0.021 0.000 0.287 60 Y C 2.008 177.518 175.900 -0.650 0.000 1.156 60 Y CA 2.124 59.551 58.100 -1.122 0.000 1.182 60 Y CB -0.717 37.100 38.460 -1.073 0.000 0.979 60 Y HN 0.698 nan 8.280 nan 0.000 0.521 61 D N -0.210 119.820 120.400 -0.617 0.000 2.218 61 D HA -0.182 4.446 4.640 -0.021 0.000 0.204 61 D C 2.122 177.989 176.300 -0.722 0.000 0.976 61 D CA 1.147 54.764 54.000 -0.638 0.000 0.853 61 D CB -0.071 40.507 40.800 -0.369 0.000 0.939 61 D HN 0.421 nan 8.370 nan 0.000 0.481 62 M N 0.360 119.515 119.600 -0.741 0.000 2.059 62 M HA -0.132 4.335 4.480 -0.021 0.000 0.259 62 M C 2.381 177.679 176.300 -1.670 0.000 1.072 62 M CA 0.861 55.500 55.300 -1.101 0.000 1.117 62 M CB -1.034 31.019 32.600 -0.912 0.000 1.320 62 M HN 0.079 nan 8.290 nan 0.000 0.408 63 L N 0.771 121.218 121.223 -1.295 0.000 2.046 63 L HA -0.079 4.249 4.340 -0.021 0.000 0.208 63 L C 2.542 178.905 176.870 -0.846 0.000 1.077 63 L CA 2.146 56.351 54.840 -1.058 0.000 0.747 63 L CB -1.029 40.674 42.059 -0.594 0.000 0.896 63 L HN 0.267 nan 8.230 nan 0.000 0.432 64 A N -1.779 120.492 122.820 -0.915 0.000 1.902 64 A HA -0.202 4.105 4.320 -0.021 0.000 0.217 64 A C 2.263 179.526 177.584 -0.534 0.000 1.181 64 A CA 2.284 53.890 52.037 -0.719 0.000 0.623 64 A CB -1.157 17.307 19.000 -0.893 0.000 0.818 64 A HN 0.507 nan 8.150 nan 0.000 0.443 65 T N -0.228 113.958 114.554 -0.614 0.000 2.737 65 T HA -0.085 4.253 4.350 -0.021 0.000 0.265 65 T C 1.546 176.026 174.700 -0.366 0.000 1.038 65 T CA 1.494 63.325 62.100 -0.448 0.000 1.144 65 T CB -0.420 68.181 68.868 -0.445 0.000 0.866 65 T HN 0.374 nan 8.240 nan 0.000 0.434 66 F N 1.331 120.904 119.950 -0.628 0.000 2.095 66 F HA -0.086 4.428 4.527 -0.021 0.000 0.298 66 F C 2.570 178.099 175.800 -0.452 0.000 1.104 66 F CA -0.098 57.399 58.000 -0.838 0.000 1.232 66 F CB -1.588 36.596 39.000 -1.359 0.000 0.987 66 F HN -0.015 nan 8.300 nan 0.000 0.475 67 V N 0.166 119.962 119.914 -0.195 0.000 2.295 67 V HA -0.289 3.818 4.120 -0.021 0.000 0.246 67 V C 2.663 178.688 176.094 -0.115 0.000 1.049 67 V CA 1.730 63.960 62.300 -0.116 0.000 1.024 67 V CB -1.485 30.269 31.823 -0.115 0.000 0.648 67 V HN 0.357 nan 8.190 nan 0.000 0.447 68 A N -0.324 122.397 122.820 -0.165 0.000 1.940 68 A HA -0.186 4.122 4.320 -0.021 0.000 0.219 68 A C 2.205 179.722 177.584 -0.112 0.000 1.176 68 A CA 1.911 53.844 52.037 -0.173 0.000 0.631 68 A CB -0.519 18.367 19.000 -0.190 0.000 0.814 68 A HN 0.530 nan 8.150 nan 0.000 0.446 69 L N -1.093 120.102 121.223 -0.047 0.000 2.072 69 L HA -0.113 4.214 4.340 -0.021 0.000 0.205 69 L C 2.782 179.670 176.870 0.030 0.000 1.079 69 L CA 1.597 56.472 54.840 0.059 0.000 0.752 69 L CB -0.800 41.343 42.059 0.140 0.000 0.906 69 L HN 0.322 nan 8.230 nan 0.000 0.436 70 T N -0.314 114.204 114.554 -0.060 0.000 2.708 70 T HA -0.194 4.144 4.350 -0.021 0.000 0.266 70 T C 1.870 176.512 174.700 -0.096 0.000 1.037 70 T CA 1.230 63.208 62.100 -0.203 0.000 1.146 70 T CB -0.142 68.507 68.868 -0.366 0.000 0.865 70 T HN 0.261 nan 8.240 nan 0.000 0.435 71 K N 1.542 121.909 120.400 -0.054 0.000 2.074 71 K HA -0.098 4.210 4.320 -0.021 0.000 0.209 71 K C 2.287 178.894 176.600 0.013 0.000 1.048 71 K CA 1.773 58.060 56.287 -0.000 0.000 0.926 71 K CB -0.260 32.209 32.500 -0.051 0.000 0.713 71 K HN 0.462 nan 8.250 nan 0.000 0.444 72 S N -0.861 114.826 115.700 -0.023 0.000 2.614 72 S HA 0.255 4.712 4.470 -0.021 0.000 0.230 72 S C 0.929 175.567 174.600 0.063 0.000 0.952 72 S CA 0.040 58.272 58.200 0.053 0.000 0.949 72 S CB 0.711 63.979 63.200 0.114 0.000 0.786 72 S HN 0.445 nan 8.310 nan 0.000 0.478 73 G N 1.585 110.362 108.800 -0.037 0.000 2.149 73 G HA2 -0.183 3.765 3.960 -0.021 0.000 0.235 73 G HA3 -0.183 3.765 3.960 -0.021 0.000 0.235 73 G C -0.283 174.407 174.900 -0.350 0.000 1.018 73 G CA -0.161 44.860 45.100 -0.132 0.000 0.728 73 G HN 0.684 nan 8.290 nan 0.000 0.508 74 H N -0.152 118.921 119.070 0.004 0.000 2.489 74 H HA 0.646 5.189 4.556 -0.021 0.000 0.343 74 H C 0.581 175.888 175.328 -0.036 0.000 1.086 74 H CA -0.073 55.974 56.048 -0.003 0.000 1.198 74 H CB 1.811 31.584 29.762 0.018 0.000 1.490 74 H HN 0.537 nan 8.280 nan 0.000 0.504 75 A N 3.531 126.380 122.820 0.049 0.000 2.462 75 A HA 0.273 4.581 4.320 -0.021 0.000 0.243 75 A C -0.542 177.077 177.584 0.057 0.000 1.076 75 A CA -0.235 51.775 52.037 -0.045 0.000 0.773 75 A CB -0.431 18.533 19.000 -0.059 0.000 1.010 75 A HN 0.669 nan 8.150 nan 0.000 0.493 76 Y N -0.239 120.072 120.300 0.019 0.000 2.387 76 Y HA 0.734 5.272 4.550 -0.021 0.000 0.336 76 Y C -0.638 175.293 175.900 0.051 0.000 1.067 76 Y CA -1.557 56.553 58.100 0.016 0.000 1.114 76 Y CB 0.848 39.280 38.460 -0.047 0.000 1.208 76 Y HN 0.402 nan 8.280 nan 0.000 0.458 77 I N 5.581 126.305 120.570 0.256 0.000 2.337 77 I HA 0.331 4.488 4.170 -0.021 0.000 0.285 77 I C -2.525 173.774 176.117 0.303 0.000 1.041 77 I CA -2.275 59.187 61.300 0.270 0.000 1.199 77 I CB 1.232 39.404 38.000 0.287 0.000 1.370 77 I HN 0.421 nan 8.210 nan 0.000 0.470 78 P HA 0.239 nan 4.420 nan 0.000 0.287 78 P C -0.661 176.802 177.300 0.270 0.000 1.281 78 P CA -0.238 63.039 63.100 0.295 0.000 0.781 78 P CB 1.719 33.564 31.700 0.243 0.000 0.903 79 V N 3.591 123.653 119.914 0.246 0.000 2.531 79 V HA 0.248 4.355 4.120 -0.021 0.000 0.301 79 V C 0.070 176.193 176.094 0.048 0.000 1.034 79 V CA -0.516 61.914 62.300 0.217 0.000 0.865 79 V CB 1.927 33.956 31.823 0.342 0.000 0.995 79 V HN 0.481 nan 8.190 nan 0.000 0.424 80 D N 2.658 123.066 120.400 0.014 0.000 2.283 80 D HA 0.246 4.873 4.640 -0.021 0.000 0.248 80 D C 0.892 176.972 176.300 -0.367 0.000 1.072 80 D CA -0.181 53.738 54.000 -0.135 0.000 0.929 80 D CB 2.119 42.923 40.800 0.008 0.000 1.182 80 D HN 0.224 nan 8.370 nan 0.000 0.433 81 V N 3.151 122.703 119.914 -0.604 0.000 2.688 81 V HA -0.188 3.920 4.120 -0.021 0.000 0.256 81 V C 1.072 176.956 176.094 -0.351 0.000 1.084 81 V CA 1.734 63.593 62.300 -0.736 0.000 1.103 81 V CB -0.715 30.713 31.823 -0.658 0.000 0.688 81 V HN 0.615 nan 8.190 nan 0.000 0.480 82 H N -0.499 118.551 119.070 -0.034 0.000 2.551 82 H HA 0.281 4.824 4.556 -0.021 0.000 0.271 82 H C 1.458 176.820 175.328 0.057 0.000 0.984 82 H CA 0.614 56.677 56.048 0.026 0.000 1.164 82 H CB 0.025 29.794 29.762 0.012 0.000 1.437 82 H HN 0.583 nan 8.280 nan 0.000 0.550 83 S N 0.934 116.729 115.700 0.158 0.000 2.576 83 S HA 0.387 4.844 4.470 -0.021 0.000 0.276 83 S C 0.610 175.282 174.600 0.120 0.000 1.339 83 S CA -0.416 57.866 58.200 0.138 0.000 1.039 83 S CB 1.299 64.579 63.200 0.135 0.000 0.902 83 S HN 0.326 nan 8.310 nan 0.000 0.516 84 A N 4.243 127.111 122.820 0.079 0.000 2.477 84 A HA 0.443 4.751 4.320 -0.021 0.000 0.246 84 A C -1.276 176.321 177.584 0.020 0.000 1.078 84 A CA -1.347 50.718 52.037 0.047 0.000 0.770 84 A CB -0.525 18.495 19.000 0.034 0.000 1.011 84 A HN 0.771 nan 8.150 nan 0.000 0.494 85 P HA -0.160 nan 4.420 nan 0.000 0.218 85 P C 0.804 178.071 177.300 -0.054 0.000 1.146 85 P CA 1.448 64.505 63.100 -0.072 0.000 0.813 85 P CB 0.268 31.913 31.700 -0.091 0.000 0.778 86 E N -1.172 119.013 120.200 -0.026 0.000 2.152 86 E HA -0.101 4.236 4.350 -0.021 0.000 0.192 86 E C 2.136 178.727 176.600 -0.015 0.000 0.983 86 E CA 0.675 57.064 56.400 -0.018 0.000 0.818 86 E CB -0.516 29.180 29.700 -0.006 0.000 0.758 86 E HN 0.139 nan 8.360 nan 0.000 0.467 87 R N 0.512 121.010 120.500 -0.005 0.000 2.066 87 R HA -0.080 4.248 4.340 -0.021 0.000 0.232 87 R C 2.152 178.430 176.300 -0.037 0.000 1.131 87 R CA 1.242 57.337 56.100 -0.007 0.000 0.955 87 R CB -0.304 30.009 30.300 0.022 0.000 0.851 87 R HN 0.180 nan 8.270 nan 0.000 0.432 88 I N 0.908 121.471 120.570 -0.013 0.000 2.163 88 I HA -0.324 3.833 4.170 -0.021 0.000 0.243 88 I C 2.338 178.441 176.117 -0.024 0.000 1.085 88 I CA 1.003 62.302 61.300 -0.001 0.000 1.347 88 I CB -0.260 37.731 38.000 -0.016 0.000 1.044 88 I HN 0.217 nan 8.210 nan 0.000 0.408 89 L N 0.749 121.951 121.223 -0.035 0.000 2.017 89 L HA -0.177 4.150 4.340 -0.021 0.000 0.208 89 L C 2.635 179.486 176.870 -0.033 0.000 1.073 89 L CA 2.097 56.922 54.840 -0.024 0.000 0.745 89 L CB -0.702 41.340 42.059 -0.028 0.000 0.894 89 L HN 0.213 nan 8.230 nan 0.000 0.432 90 A N -0.475 122.318 122.820 -0.044 0.000 1.883 90 A HA -0.222 4.085 4.320 -0.021 0.000 0.217 90 A C 2.270 179.786 177.584 -0.114 0.000 1.186 90 A CA 2.078 54.087 52.037 -0.048 0.000 0.624 90 A CB -0.888 18.094 19.000 -0.029 0.000 0.822 90 A HN 0.439 nan 8.150 nan 0.000 0.444 91 I N -0.468 119.955 120.570 -0.244 0.000 2.151 91 I HA -0.298 3.859 4.170 -0.021 0.000 0.243 91 I C 2.287 178.247 176.117 -0.262 0.000 1.080 91 I CA 1.570 62.541 61.300 -0.548 0.000 1.339 91 I CB -0.300 37.295 38.000 -0.676 0.000 1.039 91 I HN 0.311 nan 8.210 nan 0.000 0.409 92 I N 0.243 120.747 120.570 -0.110 0.000 2.286 92 I HA -0.241 3.917 4.170 -0.021 0.000 0.248 92 I C 2.438 178.556 176.117 0.001 0.000 1.115 92 I CA 1.100 62.386 61.300 -0.023 0.000 1.392 92 I CB -0.334 37.679 38.000 0.021 0.000 1.065 92 I HN 0.223 nan 8.210 nan 0.000 0.418 93 E N 0.627 120.826 120.200 -0.002 0.000 2.106 93 E HA -0.141 4.197 4.350 -0.021 0.000 0.192 93 E C 2.273 178.903 176.600 0.050 0.000 0.984 93 E CA 1.290 57.703 56.400 0.022 0.000 0.806 93 E CB -0.157 29.555 29.700 0.020 0.000 0.750 93 E HN 0.528 nan 8.360 nan 0.000 0.458 94 I N 1.241 121.853 120.570 0.069 0.000 2.206 94 I HA -0.088 4.070 4.170 -0.021 0.000 0.239 94 I C 1.315 177.542 176.117 0.182 0.000 1.078 94 I CA 0.512 61.900 61.300 0.148 0.000 1.367 94 I CB -0.216 37.942 38.000 0.264 0.000 1.078 94 I HN -0.119 nan 8.210 nan 0.000 0.413 95 A N 1.131 124.086 122.820 0.225 0.000 2.371 95 A HA 0.302 4.610 4.320 -0.021 0.000 0.257 95 A C -0.027 177.628 177.584 0.118 0.000 1.089 95 A CA -0.116 52.059 52.037 0.231 0.000 0.794 95 A CB 0.136 19.325 19.000 0.314 0.000 1.029 95 A HN 0.271 nan 8.150 nan 0.000 0.488 96 K N 2.948 123.405 120.400 0.094 0.000 2.682 96 K HA 0.284 4.591 4.320 -0.021 0.000 0.189 96 K C -2.705 173.922 176.600 0.046 0.000 1.062 96 K CA -1.452 54.869 56.287 0.058 0.000 0.997 96 K CB 0.894 33.422 32.500 0.048 0.000 1.405 96 K HN 0.544 nan 8.250 nan 0.000 0.588 97 P HA -0.029 nan 4.420 nan 0.000 0.269 97 P C 0.449 177.748 177.300 -0.001 0.000 1.209 97 P CA -0.032 63.086 63.100 0.030 0.000 0.776 97 P CB 1.223 32.936 31.700 0.022 0.000 0.876 98 S N 1.219 116.911 115.700 -0.015 0.000 2.527 98 S HA 0.156 4.613 4.470 -0.021 0.000 0.222 98 S C 0.544 175.099 174.600 -0.075 0.000 0.985 98 S CA 0.096 58.272 58.200 -0.040 0.000 0.921 98 S CB -0.424 62.749 63.200 -0.044 0.000 0.772 98 S HN 0.447 nan 8.310 nan 0.000 0.529 99 L N -0.214 120.957 121.223 -0.087 0.000 2.556 99 L HA 0.634 4.961 4.340 -0.021 0.000 0.257 99 L C -2.086 174.713 176.870 -0.118 0.000 0.955 99 L CA -0.763 54.009 54.840 -0.113 0.000 0.850 99 L CB 1.826 43.799 42.059 -0.144 0.000 1.398 99 L HN 0.150 nan 8.230 nan 0.000 0.412 100 I N 4.807 125.276 120.570 -0.168 0.000 2.389 100 I HA 0.458 4.615 4.170 -0.021 0.000 0.288 100 I C -0.715 175.274 176.117 -0.213 0.000 0.999 100 I CA -0.348 60.803 61.300 -0.247 0.000 1.129 100 I CB 1.734 39.437 38.000 -0.494 0.000 1.288 100 I HN 0.446 nan 8.210 nan 0.000 0.444 101 I N 6.339 126.830 120.570 -0.133 0.000 2.337 101 I HA 0.361 4.518 4.170 -0.021 0.000 0.285 101 I C 0.460 176.546 176.117 -0.051 0.000 1.041 101 I CA -0.371 60.879 61.300 -0.083 0.000 1.199 101 I CB 1.280 39.250 38.000 -0.051 0.000 1.370 101 I HN 0.597 nan 8.210 nan 0.000 0.470 102 A N 6.922 129.702 122.820 -0.067 0.000 2.666 102 A HA 0.414 4.721 4.320 -0.021 0.000 0.312 102 A C 0.925 178.570 177.584 0.101 0.000 1.471 102 A CA -0.163 51.923 52.037 0.081 0.000 1.134 102 A CB -0.210 18.812 19.000 0.036 0.000 1.129 102 A HN 0.857 nan 8.150 nan 0.000 0.539 103 I N 0.383 121.012 120.570 0.098 0.000 2.716 103 I HA -0.012 4.145 4.170 -0.021 0.000 0.259 103 I C 0.733 176.867 176.117 0.030 0.000 1.172 103 I CA 0.803 62.099 61.300 -0.007 0.000 1.478 103 I CB 0.214 38.142 38.000 -0.119 0.000 1.104 103 I HN 0.498 nan 8.210 nan 0.000 0.439 104 E N 0.870 121.150 120.200 0.132 0.000 2.232 104 E HA 0.185 4.522 4.350 -0.021 0.000 0.264 104 E C -0.541 176.262 176.600 0.338 0.000 0.973 104 E CA -0.588 55.913 56.400 0.169 0.000 0.849 104 E CB 0.871 30.613 29.700 0.069 0.000 1.198 104 E HN 0.068 nan 8.360 nan 0.000 0.407 105 E N 1.323 121.663 120.200 0.233 0.000 2.498 105 E HA -0.046 4.291 4.350 -0.021 0.000 0.252 105 E C -0.723 175.988 176.600 0.184 0.000 1.025 105 E CA -0.092 56.413 56.400 0.176 0.000 0.938 105 E CB 0.178 29.936 29.700 0.096 0.000 0.947 105 E HN 0.180 nan 8.360 nan 0.000 0.478 106 F N 7.544 127.428 119.950 -0.109 0.000 2.538 106 F HA 0.120 4.634 4.527 -0.021 0.000 0.371 106 F C -1.391 174.230 175.800 -0.298 0.000 1.087 106 F CA -2.098 55.663 58.000 -0.399 0.000 1.250 106 F CB 0.966 39.766 39.000 -0.334 0.000 1.110 106 F HN 0.475 nan 8.300 nan 0.000 0.570 107 P HA 0.109 nan 4.420 nan 0.000 0.255 107 P C -0.646 176.378 177.300 -0.460 0.000 1.248 107 P CA 0.489 63.307 63.100 -0.469 0.000 0.807 107 P CB 0.504 31.983 31.700 -0.369 0.000 1.150 108 L N -0.099 120.728 121.223 -0.660 0.000 2.309 108 L HA 0.521 4.848 4.340 -0.021 0.000 0.261 108 L C 0.142 176.963 176.870 -0.081 0.000 1.021 108 L CA -0.692 53.925 54.840 -0.372 0.000 0.823 108 L CB 1.864 43.646 42.059 -0.462 0.000 1.366 108 L HN -0.212 nan 8.230 nan 0.000 0.423 109 T N -0.039 114.503 114.554 -0.021 0.000 2.770 109 T HA 0.741 5.079 4.350 -0.021 0.000 0.283 109 T C -0.657 174.076 174.700 0.055 0.000 0.988 109 T CA -0.502 61.627 62.100 0.048 0.000 0.957 109 T CB 0.522 69.402 68.868 0.020 0.000 0.930 109 T HN 0.255 nan 8.240 nan 0.000 0.443 110 I N 2.932 123.556 120.570 0.090 0.000 2.437 110 I HA 0.344 4.501 4.170 -0.021 0.000 0.279 110 I C -0.263 175.872 176.117 0.029 0.000 1.028 110 I CA -0.824 60.514 61.300 0.065 0.000 1.142 110 I CB 0.929 38.989 38.000 0.099 0.000 1.266 110 I HN 0.720 nan 8.210 nan 0.000 0.461 111 E N 3.503 123.713 120.200 0.016 0.000 2.354 111 E HA 0.583 4.920 4.350 -0.021 0.000 0.269 111 E C 1.123 177.724 176.600 0.001 0.000 1.036 111 E CA 0.154 56.557 56.400 0.005 0.000 0.876 111 E CB 0.804 30.506 29.700 0.003 0.000 1.009 111 E HN 0.830 nan 8.360 nan 0.000 0.416 112 G N 1.507 110.303 108.800 -0.006 0.000 2.218 112 G HA2 -0.208 3.740 3.960 -0.021 0.000 0.216 112 G HA3 -0.208 3.740 3.960 -0.021 0.000 0.216 112 G C 0.038 174.928 174.900 -0.016 0.000 0.994 112 G CA -0.383 44.712 45.100 -0.008 0.000 0.637 112 G HN 0.392 nan 8.290 nan 0.000 0.505 113 I N 1.574 122.130 120.570 -0.023 0.000 2.545 113 I HA 0.468 4.626 4.170 -0.021 0.000 0.292 113 I C 0.335 176.418 176.117 -0.057 0.000 1.040 113 I CA -0.919 60.357 61.300 -0.040 0.000 1.068 113 I CB 2.202 40.177 38.000 -0.042 0.000 1.251 113 I HN 0.019 nan 8.210 nan 0.000 0.424 114 S N 5.683 121.343 115.700 -0.067 0.000 2.549 114 S HA 0.366 4.824 4.470 -0.021 0.000 0.286 114 S C -0.471 174.069 174.600 -0.100 0.000 1.314 114 S CA -0.100 58.055 58.200 -0.075 0.000 1.062 114 S CB 0.341 63.491 63.200 -0.083 0.000 0.865 114 S HN 0.392 nan 8.310 nan 0.000 0.498 115 L N 4.470 125.639 121.223 -0.090 0.000 2.408 115 L HA 0.791 5.118 4.340 -0.021 0.000 0.268 115 L C -1.250 175.579 176.870 -0.068 0.000 0.986 115 L CA -0.471 54.295 54.840 -0.122 0.000 0.820 115 L CB 1.592 43.560 42.059 -0.151 0.000 1.303 115 L HN 0.454 nan 8.230 nan 0.000 0.411 116 V N 3.167 123.042 119.914 -0.066 0.000 2.876 116 V HA 0.692 4.799 4.120 -0.021 0.000 0.312 116 V C -0.180 175.893 176.094 -0.035 0.000 1.085 116 V CA -0.066 62.235 62.300 0.000 0.000 0.945 116 V CB 2.649 34.525 31.823 0.090 0.000 1.017 116 V HN 0.964 nan 8.190 nan 0.000 0.428 117 S N 3.788 119.472 115.700 -0.027 0.000 2.786 117 S HA 0.490 4.948 4.470 -0.021 0.000 0.307 117 S C 0.740 175.302 174.600 -0.062 0.000 1.121 117 S CA -0.414 57.765 58.200 -0.035 0.000 0.975 117 S CB 1.282 64.471 63.200 -0.019 0.000 1.220 117 S HN 0.598 nan 8.310 nan 0.000 0.550 118 L N 1.661 122.850 121.223 -0.055 0.000 2.043 118 L HA -0.064 4.263 4.340 -0.021 0.000 0.212 118 L C 2.468 179.271 176.870 -0.112 0.000 1.075 118 L CA 2.272 57.061 54.840 -0.085 0.000 0.752 118 L CB -1.498 40.523 42.059 -0.063 0.000 0.891 118 L HN 0.830 nan 8.230 nan 0.000 0.432 119 S N -0.577 115.069 115.700 -0.091 0.000 2.383 119 S HA -0.208 4.250 4.470 -0.021 0.000 0.229 119 S C 1.745 176.247 174.600 -0.164 0.000 1.030 119 S CA 1.412 59.550 58.200 -0.105 0.000 1.002 119 S CB -0.338 62.819 63.200 -0.073 0.000 0.829 119 S HN 0.506 nan 8.310 nan 0.000 0.467 120 E N 1.086 121.173 120.200 -0.189 0.000 2.077 120 E HA -0.062 4.275 4.350 -0.021 0.000 0.193 120 E C 1.964 178.235 176.600 -0.549 0.000 0.989 120 E CA 0.744 56.929 56.400 -0.358 0.000 0.800 120 E CB -0.262 29.279 29.700 -0.264 0.000 0.746 120 E HN 0.357 nan 8.360 nan 0.000 0.452 121 I N 0.558 120.907 120.570 -0.369 0.000 2.163 121 I HA -0.187 3.970 4.170 -0.021 0.000 0.240 121 I C 2.291 178.236 176.117 -0.286 0.000 1.081 121 I CA 1.213 62.308 61.300 -0.342 0.000 1.353 121 I CB -1.054 36.804 38.000 -0.236 0.000 1.054 121 I HN 0.129 nan 8.210 nan 0.000 0.407 122 E N 1.039 121.110 120.200 -0.215 0.000 2.085 122 E HA -0.221 4.117 4.350 -0.021 0.000 0.194 122 E C 2.420 178.919 176.600 -0.169 0.000 0.994 122 E CA 1.857 58.160 56.400 -0.162 0.000 0.801 122 E CB -0.194 29.434 29.700 -0.121 0.000 0.743 122 E HN 0.333 nan 8.360 nan 0.000 0.453 123 S N -0.735 114.840 115.700 -0.207 0.000 2.383 123 S HA -0.103 4.355 4.470 -0.021 0.000 0.227 123 S C 2.073 176.544 174.600 -0.216 0.000 1.026 123 S CA 1.342 59.428 58.200 -0.191 0.000 0.981 123 S CB -0.424 62.659 63.200 -0.195 0.000 0.818 123 S HN 0.387 nan 8.310 nan 0.000 0.472 124 A N 1.614 124.228 122.820 -0.343 0.000 1.902 124 A HA -0.056 4.251 4.320 -0.021 0.000 0.217 124 A C 2.199 179.691 177.584 -0.152 0.000 1.181 124 A CA 1.560 53.428 52.037 -0.283 0.000 0.623 124 A CB -0.596 18.142 19.000 -0.438 0.000 0.818 124 A HN 0.640 nan 8.150 nan 0.000 0.443 125 K N -0.825 119.482 120.400 -0.155 0.000 2.057 125 K HA -0.107 4.200 4.320 -0.021 0.000 0.207 125 K C 1.699 178.259 176.600 -0.068 0.000 1.049 125 K CA 1.350 57.579 56.287 -0.097 0.000 0.931 125 K CB -0.385 32.061 32.500 -0.090 0.000 0.714 125 K HN 0.319 nan 8.250 nan 0.000 0.440 126 L N 0.621 121.797 121.223 -0.078 0.000 2.201 126 L HA -0.116 4.211 4.340 -0.021 0.000 0.212 126 L C 2.223 179.068 176.870 -0.042 0.000 1.105 126 L CA 1.348 56.154 54.840 -0.056 0.000 0.775 126 L CB -0.577 41.446 42.059 -0.060 0.000 0.913 126 L HN 0.143 nan 8.230 nan 0.000 0.440 127 A N -0.566 122.227 122.820 -0.046 0.000 2.119 127 A HA 0.184 4.491 4.320 -0.021 0.000 0.216 127 A C 1.363 178.944 177.584 -0.006 0.000 1.152 127 A CA 0.986 53.009 52.037 -0.023 0.000 0.708 127 A CB -0.683 18.305 19.000 -0.019 0.000 0.805 127 A HN 0.487 nan 8.150 nan 0.000 0.460 128 E N -1.041 119.154 120.200 -0.008 0.000 2.297 128 E HA -0.248 4.089 4.350 -0.021 0.000 0.228 128 E C 0.099 176.714 176.600 0.026 0.000 1.213 128 E CA 1.323 57.727 56.400 0.007 0.000 0.712 128 E CB -2.831 26.873 29.700 0.007 0.000 1.202 128 E HN 0.766 nan 8.360 nan 0.000 0.376 129 M N 0.190 119.812 119.600 0.037 0.000 2.232 129 M HA 0.431 4.899 4.480 -0.021 0.000 0.321 129 M C -1.632 174.718 176.300 0.084 0.000 1.101 129 M CA -1.172 54.165 55.300 0.062 0.000 1.181 129 M CB 0.364 33.013 32.600 0.083 0.000 1.432 129 M HN 0.294 nan 8.290 nan 0.000 0.457 130 P HA 0.255 nan 4.420 nan 0.000 0.282 130 P C -1.878 175.534 177.300 0.186 0.000 1.259 130 P CA -0.226 62.936 63.100 0.103 0.000 0.826 130 P CB 0.829 32.564 31.700 0.058 0.000 1.064 131 Y N -0.404 119.901 120.300 0.008 0.000 2.433 131 Y HA 0.322 4.859 4.550 -0.021 0.000 0.337 131 Y C -0.508 175.387 175.900 -0.009 0.000 1.026 131 Y CA -0.685 57.414 58.100 -0.001 0.000 1.037 131 Y CB 2.057 40.515 38.460 -0.003 0.000 1.245 131 Y HN 0.334 nan 8.280 nan 0.000 0.443 132 E N 5.516 125.346 120.200 -0.615 0.000 2.158 132 E HA 0.363 4.700 4.350 -0.021 0.000 0.271 132 E C -0.986 175.213 176.600 -0.669 0.000 0.911 132 E CA -0.999 55.134 56.400 -0.445 0.000 0.767 132 E CB 0.933 30.466 29.700 -0.278 0.000 1.120 132 E HN 0.706 nan 8.360 nan 0.000 0.405 133 R N 2.186 122.511 120.500 -0.291 0.000 2.291 133 R HA 0.079 4.406 4.340 -0.021 0.000 0.333 133 R C 1.059 177.251 176.300 -0.180 0.000 1.082 133 R CA 0.315 56.311 56.100 -0.174 0.000 0.948 133 R CB 0.340 30.642 30.300 0.003 0.000 1.009 133 R HN 0.540 nan 8.270 nan 0.000 0.460 134 T N -2.256 112.146 114.554 -0.253 0.000 2.978 134 T HA 0.003 4.340 4.350 -0.021 0.000 0.248 134 T C 0.831 175.537 174.700 0.010 0.000 1.018 134 T CA -0.011 62.033 62.100 -0.094 0.000 1.026 134 T CB 0.250 69.113 68.868 -0.008 0.000 1.032 134 T HN 0.734 nan 8.240 nan 0.000 0.485 135 H N 0.054 119.129 119.070 0.007 0.000 2.924 135 H HA 0.547 5.090 4.556 -0.021 0.000 0.229 135 H C -0.746 174.586 175.328 0.007 0.000 1.345 135 H CA -0.677 55.371 56.048 0.000 0.000 1.044 135 H CB -0.310 29.441 29.762 -0.019 0.000 2.221 135 H HN 0.046 nan 8.280 nan 0.000 0.574 136 S N 1.422 117.116 115.700 -0.009 0.000 2.580 136 S HA 0.070 4.527 4.470 -0.021 0.000 0.266 136 S C 0.942 175.567 174.600 0.041 0.000 1.354 136 S CA -0.085 58.125 58.200 0.017 0.000 1.008 136 S CB 1.589 64.822 63.200 0.055 0.000 0.898 136 S HN 0.494 nan 8.310 nan 0.000 0.555 137 V N 1.177 121.101 119.914 0.016 0.000 2.508 137 V HA 0.508 4.615 4.120 -0.021 0.000 0.281 137 V C -0.324 175.911 176.094 0.236 0.000 1.041 137 V CA 0.227 62.555 62.300 0.046 0.000 1.016 137 V CB 0.035 31.813 31.823 -0.076 0.000 0.984 137 V HN 0.728 nan 8.190 nan 0.000 0.478 138 K N 4.153 124.661 120.400 0.180 0.000 2.482 138 K HA 0.732 5.039 4.320 -0.021 0.000 0.257 138 K C 0.569 177.224 176.600 0.092 0.000 0.969 138 K CA -0.289 56.089 56.287 0.153 0.000 0.842 138 K CB 2.016 34.550 32.500 0.057 0.000 1.359 138 K HN 1.250 nan 8.250 nan 0.000 0.441 139 G N 1.841 110.656 108.800 0.025 0.000 2.591 139 G HA2 -0.332 3.615 3.960 -0.021 0.000 0.298 139 G HA3 -0.332 3.615 3.960 -0.021 0.000 0.298 139 G C 0.170 175.096 174.900 0.043 0.000 1.195 139 G CA 0.652 45.760 45.100 0.013 0.000 0.989 139 G HN 0.732 nan 8.290 nan 0.000 0.551 140 D N 2.383 122.790 120.400 0.012 0.000 2.349 140 D HA 0.142 4.769 4.640 -0.021 0.000 0.224 140 D C 0.484 176.777 176.300 -0.010 0.000 1.029 140 D CA 0.479 54.475 54.000 -0.007 0.000 0.879 140 D CB -0.203 40.580 40.800 -0.028 0.000 0.906 140 D HN 0.418 nan 8.370 nan 0.000 0.528 141 D N 1.886 122.294 120.400 0.013 0.000 2.455 141 D HA -0.017 4.610 4.640 -0.021 0.000 0.241 141 D C 0.586 176.882 176.300 -0.007 0.000 1.138 141 D CA 0.169 54.169 54.000 -0.000 0.000 0.877 141 D CB 0.496 41.303 40.800 0.012 0.000 1.187 141 D HN -0.057 nan 8.370 nan 0.000 0.451 142 N N 1.755 120.425 118.700 -0.050 0.000 2.359 142 N HA -0.127 4.601 4.740 -0.021 0.000 0.261 142 N C 0.527 175.992 175.510 -0.074 0.000 1.267 142 N CA 0.317 53.315 53.050 -0.086 0.000 0.864 142 N CB 0.538 38.963 38.487 -0.103 0.000 1.063 142 N HN 0.512 nan 8.380 nan 0.000 0.474 143 Y N 2.480 122.640 120.300 -0.233 0.000 2.266 143 Y HA 0.031 4.568 4.550 -0.021 0.000 0.294 143 Y C 0.206 175.872 175.900 -0.390 0.000 1.127 143 Y CA 0.660 58.617 58.100 -0.238 0.000 1.140 143 Y CB 0.325 38.661 38.460 -0.207 0.000 1.071 143 Y HN 0.652 nan 8.280 nan 0.000 0.525 144 Y N -1.334 118.856 120.300 -0.184 0.000 2.609 144 Y HA 0.679 5.216 4.550 -0.021 0.000 0.342 144 Y C -1.566 174.177 175.900 -0.263 0.000 1.058 144 Y CA -2.258 55.529 58.100 -0.522 0.000 1.055 144 Y CB 0.944 38.928 38.460 -0.793 0.000 1.292 144 Y HN -0.199 nan 8.280 nan 0.000 0.476 145 I N 3.569 124.152 120.570 0.023 0.000 2.410 145 I HA 0.408 4.565 4.170 -0.021 0.000 0.286 145 I C -0.923 175.297 176.117 0.172 0.000 1.009 145 I CA -0.505 60.816 61.300 0.035 0.000 1.111 145 I CB 1.543 39.551 38.000 0.012 0.000 1.262 145 I HN 0.544 nan 8.210 nan 0.000 0.443 146 I N 5.671 126.336 120.570 0.158 0.000 2.377 146 I HA 0.375 4.533 4.170 -0.021 0.000 0.293 146 I C -0.707 175.443 176.117 0.054 0.000 0.987 146 I CA -0.517 60.903 61.300 0.199 0.000 1.185 146 I CB 1.557 39.695 38.000 0.230 0.000 1.341 146 I HN 0.350 nan 8.210 nan 0.000 0.455 147 F N 4.040 124.082 119.950 0.153 0.000 2.404 147 F HA 0.258 4.772 4.527 -0.021 0.000 0.345 147 F C 1.123 177.000 175.800 0.128 0.000 1.110 147 F CA -0.006 58.074 58.000 0.132 0.000 1.130 147 F CB 1.525 40.593 39.000 0.114 0.000 1.129 147 F HN 0.357 nan 8.300 nan 0.000 0.500 148 T N 1.668 116.356 114.554 0.222 0.000 2.698 148 T HA 0.279 4.617 4.350 -0.021 0.000 0.295 148 T C 0.241 175.037 174.700 0.159 0.000 1.007 148 T CA -0.430 61.772 62.100 0.170 0.000 0.980 148 T CB 0.484 69.419 68.868 0.112 0.000 1.036 148 T HN 0.730 nan 8.240 nan 0.000 0.526 154 Q N 0.471 120.290 119.800 0.031 0.000 2.646 154 Q HA 0.553 4.880 4.340 -0.021 0.000 0.260 154 Q C -3.291 172.738 176.000 0.048 0.000 0.975 154 Q CA -1.124 54.701 55.803 0.037 0.000 0.936 154 Q CB 1.958 30.714 28.738 0.029 0.000 1.591 154 Q HN 0.504 nan 8.270 nan 0.000 0.412 155 P HA 0.373 nan 4.420 nan 0.000 0.279 155 P C -1.248 176.181 177.300 0.216 0.000 1.239 155 P CA -0.268 62.940 63.100 0.180 0.000 0.789 155 P CB 0.880 32.716 31.700 0.226 0.000 0.933 156 K N 0.650 121.140 120.400 0.150 0.000 2.375 156 K HA 0.617 4.925 4.320 -0.021 0.000 0.249 156 K C -0.061 176.385 176.600 -0.255 0.000 0.942 156 K CA -0.897 55.353 56.287 -0.060 0.000 0.806 156 K CB 2.517 34.718 32.500 -0.499 0.000 1.227 156 K HN 0.546 nan 8.250 nan 0.000 0.430 157 G N 1.349 109.857 108.800 -0.488 0.000 2.504 157 G HA2 0.361 4.309 3.960 -0.021 0.000 0.326 157 G HA3 0.361 4.309 3.960 -0.021 0.000 0.326 157 G C -0.397 174.306 174.900 -0.328 0.000 1.073 157 G CA -0.402 44.013 45.100 -1.142 0.000 1.030 157 G HN 0.274 nan 8.290 nan 0.000 0.448 158 V N 3.251 123.039 119.914 -0.211 0.000 2.455 158 V HA 0.131 4.238 4.120 -0.021 0.000 0.273 158 V C 0.394 176.379 176.094 -0.181 0.000 1.045 158 V CA -0.258 61.991 62.300 -0.085 0.000 0.976 158 V CB 0.923 32.743 31.823 -0.005 0.000 0.993 158 V HN 0.718 nan 8.190 nan 0.000 0.475 159 Q N 4.789 124.452 119.800 -0.229 0.000 2.337 159 Q HA 0.397 4.724 4.340 -0.021 0.000 0.255 159 Q C -0.804 175.000 176.000 -0.327 0.000 0.997 159 Q CA -0.330 55.319 55.803 -0.257 0.000 0.925 159 Q CB 1.069 29.670 28.738 -0.228 0.000 1.212 159 Q HN 0.514 nan 8.270 nan 0.000 0.436 160 I N 2.658 122.936 120.570 -0.486 0.000 2.339 160 I HA 0.159 4.316 4.170 -0.021 0.000 0.290 160 I C 0.666 176.535 176.117 -0.412 0.000 0.994 160 I CA -0.332 60.623 61.300 -0.576 0.000 1.191 160 I CB 1.083 38.408 38.000 -1.123 0.000 1.343 160 I HN 0.535 nan 8.210 nan 0.000 0.458 161 S N 4.510 120.077 115.700 -0.222 0.000 2.632 161 S HA 0.236 4.694 4.470 -0.021 0.000 0.267 161 S C 1.335 175.965 174.600 0.050 0.000 1.276 161 S CA -0.189 57.973 58.200 -0.063 0.000 0.998 161 S CB 0.913 64.091 63.200 -0.037 0.000 0.953 161 S HN 0.721 nan 8.310 nan 0.000 0.547 162 H N 0.660 119.797 119.070 0.112 0.000 2.321 162 H HA -0.163 4.381 4.556 -0.021 0.000 0.295 162 H C 1.122 176.480 175.328 0.049 0.000 1.102 162 H CA 2.172 58.333 56.048 0.189 0.000 1.266 162 H CB -0.003 29.916 29.762 0.261 0.000 1.363 162 H HN 0.704 nan 8.280 nan 0.000 0.492 163 D N -0.350 120.141 120.400 0.151 0.000 2.117 163 D HA -0.134 4.493 4.640 -0.021 0.000 0.197 163 D C 1.797 178.115 176.300 0.031 0.000 0.987 163 D CA 1.130 55.160 54.000 0.049 0.000 0.829 163 D CB -0.484 40.320 40.800 0.007 0.000 0.961 163 D HN 0.533 nan 8.370 nan 0.000 0.460 164 N N 0.244 118.940 118.700 -0.006 0.000 2.037 164 N HA -0.194 4.533 4.740 -0.021 0.000 0.196 164 N C 1.779 177.288 175.510 -0.002 0.000 1.034 164 N CA 0.756 53.783 53.050 -0.039 0.000 0.861 164 N CB -0.171 38.245 38.487 -0.118 0.000 1.039 164 N HN 0.052 nan 8.380 nan 0.000 0.427 165 L N 0.619 121.832 121.223 -0.016 0.000 2.083 165 L HA -0.052 4.276 4.340 -0.021 0.000 0.209 165 L C 1.713 178.634 176.870 0.084 0.000 1.083 165 L CA 1.423 56.257 54.840 -0.009 0.000 0.752 165 L CB -0.456 41.501 42.059 -0.171 0.000 0.899 165 L HN 0.145 nan 8.230 nan 0.000 0.433 166 L N -0.749 120.534 121.223 0.100 0.000 2.141 166 L HA -0.105 4.222 4.340 -0.021 0.000 0.209 166 L C 2.812 179.724 176.870 0.070 0.000 1.094 166 L CA 1.898 56.794 54.840 0.092 0.000 0.763 166 L CB -1.429 40.678 42.059 0.080 0.000 0.908 166 L HN 0.532 nan 8.230 nan 0.000 0.437 167 S N -0.904 114.841 115.700 0.074 0.000 2.355 167 S HA -0.242 4.216 4.470 -0.021 0.000 0.222 167 S C 2.185 176.863 174.600 0.130 0.000 1.031 167 S CA 1.202 59.445 58.200 0.072 0.000 0.993 167 S CB -0.494 62.729 63.200 0.039 0.000 0.859 167 S HN 0.402 nan 8.310 nan 0.000 0.453 168 F N 2.229 122.199 119.950 0.033 0.000 2.069 168 F HA -0.113 4.401 4.527 -0.021 0.000 0.298 168 F C 2.356 178.229 175.800 0.123 0.000 1.113 168 F CA 2.282 60.347 58.000 0.108 0.000 1.214 168 F CB -0.998 38.011 39.000 0.015 0.000 0.978 168 F HN 0.218 nan 8.300 nan 0.000 0.474 169 T N 0.685 115.164 114.554 -0.125 0.000 2.777 169 T HA -0.174 4.163 4.350 -0.021 0.000 0.266 169 T C 1.742 176.287 174.700 -0.258 0.000 1.040 169 T CA 1.389 63.290 62.100 -0.330 0.000 1.141 169 T CB -0.465 68.347 68.868 -0.093 0.000 0.868 169 T HN 0.272 nan 8.240 nan 0.000 0.444 170 N N 0.133 118.781 118.700 -0.086 0.000 2.120 170 N HA -0.106 4.622 4.740 -0.021 0.000 0.188 170 N C 1.505 177.008 175.510 -0.012 0.000 1.024 170 N CA 1.090 54.119 53.050 -0.035 0.000 0.852 170 N CB -0.377 38.122 38.487 0.019 0.000 1.003 170 N HN 0.569 nan 8.380 nan 0.000 0.424 171 W N 1.725 122.916 121.300 -0.181 0.000 2.335 171 W HA -0.067 4.580 4.660 -0.021 0.000 0.311 171 W C 2.352 178.759 176.519 -0.187 0.000 1.213 171 W CA 1.308 58.566 57.345 -0.147 0.000 1.274 171 W CB -0.647 28.743 29.460 -0.116 0.000 1.148 171 W HN -0.015 nan 8.180 nan 0.000 0.498 172 M N 0.721 119.927 119.600 -0.657 0.000 2.117 172 M HA -0.169 4.299 4.480 -0.021 0.000 0.262 172 M C 2.102 177.994 176.300 -0.680 0.000 1.065 172 M CA 2.562 57.188 55.300 -1.124 0.000 1.114 172 M CB -0.595 31.147 32.600 -1.430 0.000 1.361 172 M HN 0.274 nan 8.290 nan 0.000 0.408 173 I N -2.774 117.533 120.570 -0.438 0.000 3.111 173 I HA -0.049 4.108 4.170 -0.021 0.000 0.272 173 I C 0.983 176.998 176.117 -0.170 0.000 1.268 173 I CA 0.874 62.019 61.300 -0.259 0.000 1.467 173 I CB -0.467 37.433 38.000 -0.167 0.000 1.087 173 I HN 0.183 nan 8.210 nan 0.000 0.467 174 E N 1.292 121.391 120.200 -0.169 0.000 2.481 174 E HA 0.101 4.438 4.350 -0.021 0.000 0.198 174 E C -0.397 176.143 176.600 -0.099 0.000 1.027 174 E CA 0.130 56.474 56.400 -0.092 0.000 0.900 174 E CB 0.177 29.856 29.700 -0.035 0.000 0.993 174 E HN 0.531 nan 8.360 nan 0.000 0.482 175 D N -0.167 120.122 120.400 -0.185 0.000 2.256 175 D HA 0.266 4.893 4.640 -0.021 0.000 0.250 175 D C 0.926 177.172 176.300 -0.090 0.000 1.093 175 D CA -0.006 53.894 54.000 -0.166 0.000 0.882 175 D CB 1.475 42.056 40.800 -0.364 0.000 1.185 175 D HN -0.057 nan 8.370 nan 0.000 0.437 176 A N 3.660 126.444 122.820 -0.059 0.000 1.929 176 A HA 0.059 4.366 4.320 -0.021 0.000 0.216 176 A C 2.055 179.629 177.584 -0.016 0.000 1.176 176 A CA 1.618 53.640 52.037 -0.026 0.000 0.628 176 A CB -0.835 18.152 19.000 -0.022 0.000 0.816 176 A HN 0.652 nan 8.150 nan 0.000 0.444 177 A N -0.479 122.301 122.820 -0.067 0.000 1.841 177 A HA -0.079 4.228 4.320 -0.021 0.000 0.216 177 A C 2.005 179.520 177.584 -0.114 0.000 1.199 177 A CA 1.617 53.591 52.037 -0.105 0.000 0.621 177 A CB -1.032 17.837 19.000 -0.218 0.000 0.835 177 A HN 0.495 nan 8.150 nan 0.000 0.445 178 F N -0.716 119.110 119.950 -0.207 0.000 2.126 178 F HA -0.147 4.368 4.527 -0.021 0.000 0.299 178 F C 1.128 176.835 175.800 -0.156 0.000 1.096 178 F CA 1.318 59.106 58.000 -0.355 0.000 1.255 178 F CB -0.336 38.269 39.000 -0.659 0.000 0.997 178 F HN 0.354 nan 8.300 nan 0.000 0.479 179 D N 0.785 121.216 120.400 0.052 0.000 2.735 179 D HA -0.173 4.455 4.640 -0.021 0.000 0.235 179 D C -0.707 175.573 176.300 -0.034 0.000 1.175 179 D CA 0.101 54.120 54.000 0.032 0.000 0.683 179 D CB -0.925 39.950 40.800 0.126 0.000 1.008 179 D HN -0.082 nan 8.370 nan 0.000 0.416 180 V N 1.902 121.786 119.914 -0.051 0.000 2.470 180 V HA 0.309 4.417 4.120 -0.021 0.000 0.276 180 V C -1.213 174.853 176.094 -0.046 0.000 1.040 180 V CA -0.990 61.272 62.300 -0.064 0.000 1.008 180 V CB 0.796 32.572 31.823 -0.078 0.000 0.990 180 V HN 0.290 nan 8.190 nan 0.000 0.477 181 P HA 0.203 nan 4.420 nan 0.000 0.272 181 P C -0.097 177.195 177.300 -0.013 0.000 1.230 181 P CA -0.569 62.529 63.100 -0.003 0.000 0.788 181 P CB 0.533 32.247 31.700 0.024 0.000 0.949 182 K N 1.569 121.960 120.400 -0.015 0.000 2.436 182 K HA -0.031 4.276 4.320 -0.021 0.000 0.275 182 K C 0.351 176.917 176.600 -0.056 0.000 0.999 182 K CA 0.448 56.710 56.287 -0.040 0.000 0.980 182 K CB -0.039 32.435 32.500 -0.044 0.000 0.919 182 K HN 0.478 nan 8.250 nan 0.000 0.484 183 Q N -0.523 119.209 119.800 -0.113 0.000 2.435 183 Q HA -0.173 4.155 4.340 -0.021 0.000 0.312 183 Q C -2.246 173.786 176.000 0.054 0.000 1.333 183 Q CA -0.084 55.655 55.803 -0.108 0.000 0.883 183 Q CB -1.509 27.075 28.738 -0.256 0.000 1.170 183 Q HN 0.436 nan 8.270 nan 0.000 0.443 184 P HA -0.079 nan 4.420 nan 0.000 0.268 184 P C -0.341 177.044 177.300 0.142 0.000 1.205 184 P CA 0.580 63.723 63.100 0.072 0.000 0.771 184 P CB 0.666 32.389 31.700 0.039 0.000 0.858 185 Q N 3.265 123.153 119.800 0.145 0.000 2.466 185 Q HA 0.397 4.724 4.340 -0.021 0.000 0.242 185 Q C -0.084 176.009 176.000 0.155 0.000 1.046 185 Q CA 0.015 55.970 55.803 0.254 0.000 0.841 185 Q CB 0.845 29.713 28.738 0.217 0.000 1.193 185 Q HN 0.535 nan 8.270 nan 0.000 0.508 186 M N 2.524 122.244 119.600 0.200 0.000 2.294 186 M HA 0.307 4.775 4.480 -0.021 0.000 0.335 186 M C -0.093 176.221 176.300 0.024 0.000 1.079 186 M CA -1.238 54.098 55.300 0.060 0.000 0.982 186 M CB 1.683 34.327 32.600 0.074 0.000 1.651 186 M HN 0.366 nan 8.290 nan 0.000 0.437 187 L N 3.099 124.250 121.223 -0.120 0.000 2.506 187 L HA 0.249 4.576 4.340 -0.021 0.000 0.281 187 L C 0.072 176.644 176.870 -0.498 0.000 1.228 187 L CA 0.800 55.487 54.840 -0.256 0.000 0.850 187 L CB 0.698 42.531 42.059 -0.376 0.000 1.110 187 L HN 0.881 nan 8.230 nan 0.000 0.496 188 A N 4.964 127.396 122.820 -0.647 0.000 3.165 188 A HA 0.249 4.557 4.320 -0.021 0.000 0.331 188 A C 0.642 177.734 177.584 -0.820 0.000 1.034 188 A CA -0.423 50.857 52.037 -1.261 0.000 0.906 188 A CB 0.037 18.438 19.000 -0.998 0.000 1.054 188 A HN 0.852 nan 8.150 nan 0.000 0.484 189 Q N 0.668 120.077 119.800 -0.652 0.000 2.165 189 Q HA 0.080 4.407 4.340 -0.021 0.000 0.197 189 Q C -1.713 174.092 176.000 -0.324 0.000 0.952 189 Q CA 0.635 56.138 55.803 -0.500 0.000 0.848 189 Q CB -0.617 27.699 28.738 -0.703 0.000 0.931 189 Q HN 0.464 nan 8.270 nan 0.000 0.470 190 P HA 0.154 nan 4.420 nan 0.000 0.267 190 P C -2.479 174.865 177.300 0.074 0.000 1.205 190 P CA -0.889 62.248 63.100 0.061 0.000 0.765 190 P CB 0.352 32.125 31.700 0.122 0.000 0.828 191 P HA 0.003 nan 4.420 nan 0.000 0.269 191 P C 0.325 177.670 177.300 0.075 0.000 1.215 191 P CA 0.181 63.312 63.100 0.052 0.000 0.780 191 P CB 0.206 31.982 31.700 0.128 0.000 0.898 192 Y N 0.241 120.659 120.300 0.197 0.000 2.483 192 Y HA -0.162 4.375 4.550 -0.021 0.000 0.291 192 Y C 2.335 178.324 175.900 0.148 0.000 1.143 192 Y CA 1.697 59.910 58.100 0.188 0.000 1.289 192 Y CB -0.989 37.648 38.460 0.296 0.000 0.983 192 Y HN 0.337 nan 8.280 nan 0.000 0.556 193 S N -1.091 114.786 115.700 0.295 0.000 2.522 193 S HA -0.062 4.395 4.470 -0.021 0.000 0.227 193 S C 0.277 175.057 174.600 0.300 0.000 0.986 193 S CA -0.010 58.347 58.200 0.263 0.000 0.929 193 S CB -0.472 62.859 63.200 0.219 0.000 0.769 193 S HN 0.180 nan 8.310 nan 0.000 0.529 194 F N 3.939 123.938 119.950 0.080 0.000 2.443 194 F HA 0.454 4.968 4.527 -0.021 0.000 0.335 194 F C 0.590 176.388 175.800 -0.004 0.000 1.104 194 F CA -2.366 55.664 58.000 0.051 0.000 1.013 194 F CB 1.635 40.665 39.000 0.050 0.000 1.136 194 F HN 0.056 nan 8.300 nan 0.000 0.470 195 D N 4.368 124.724 120.400 -0.073 0.000 2.355 195 D HA -0.142 4.485 4.640 -0.021 0.000 0.218 195 D C 1.785 177.768 176.300 -0.529 0.000 1.004 195 D CA 0.498 54.332 54.000 -0.277 0.000 0.880 195 D CB -0.395 40.325 40.800 -0.134 0.000 0.911 195 D HN 0.524 nan 8.370 nan 0.000 0.528 196 L N 1.570 122.245 121.223 -0.914 0.000 2.263 196 L HA -0.167 4.161 4.340 -0.021 0.000 0.216 196 L C 2.081 178.639 176.870 -0.521 0.000 1.111 196 L CA 1.941 56.319 54.840 -0.770 0.000 0.773 196 L CB -0.917 40.479 42.059 -1.105 0.000 0.906 196 L HN 0.187 nan 8.230 nan 0.000 0.439 197 S N -2.402 112.993 115.700 -0.507 0.000 2.447 197 S HA -0.114 4.343 4.470 -0.021 0.000 0.233 197 S C 1.843 175.916 174.600 -0.878 0.000 1.006 197 S CA 1.034 58.810 58.200 -0.707 0.000 0.957 197 S CB -1.046 61.903 63.200 -0.419 0.000 0.773 197 S HN 0.269 nan 8.310 nan 0.000 0.507 198 V N 1.884 121.406 119.914 -0.652 0.000 2.594 198 V HA -0.100 4.008 4.120 -0.021 0.000 0.253 198 V C 2.501 178.155 176.094 -0.733 0.000 1.069 198 V CA 2.017 63.733 62.300 -0.973 0.000 1.082 198 V CB -0.865 30.464 31.823 -0.823 0.000 0.680 198 V HN 0.598 nan 8.190 nan 0.000 0.469 199 M N -0.011 119.318 119.600 -0.453 0.000 2.374 199 M HA -0.157 4.311 4.480 -0.021 0.000 0.264 199 M C 2.025 178.314 176.300 -0.018 0.000 1.067 199 M CA 1.804 57.041 55.300 -0.104 0.000 1.103 199 M CB -0.039 32.549 32.600 -0.020 0.000 1.402 199 M HN 0.657 nan 8.290 nan 0.000 0.444 200 Y N -1.750 118.519 120.300 -0.051 0.000 2.441 200 Y HA 0.060 4.598 4.550 -0.021 0.000 0.288 200 Y C 2.104 178.064 175.900 0.100 0.000 1.118 200 Y CA 0.293 58.408 58.100 0.024 0.000 1.215 200 Y CB -1.655 36.822 38.460 0.029 0.000 1.118 200 Y HN 0.427 nan 8.280 nan 0.000 0.547 201 W N 1.520 122.774 121.300 -0.076 0.000 2.476 201 W HA 0.265 4.913 4.660 -0.021 0.000 0.281 201 W C 1.793 178.392 176.519 0.134 0.000 1.230 201 W CA 0.832 58.258 57.345 0.133 0.000 1.287 201 W CB -0.808 28.748 29.460 0.159 0.000 1.108 201 W HN 0.161 nan 8.180 nan 0.000 0.567 202 A N 3.368 125.880 122.820 -0.513 0.000 1.832 202 A HA -0.119 4.189 4.320 -0.021 0.000 0.214 202 A C 0.396 177.946 177.584 -0.055 0.000 1.200 202 A CA 1.905 53.679 52.037 -0.439 0.000 0.610 202 A CB -2.185 16.413 19.000 -0.669 0.000 0.842 202 A HN 0.173 nan 8.150 nan 0.000 0.444 203 P HA -0.137 nan 4.420 nan 0.000 0.216 203 P C 1.376 178.705 177.300 0.047 0.000 1.150 203 P CA 1.918 64.976 63.100 -0.069 0.000 0.837 203 P CB -0.444 31.160 31.700 -0.161 0.000 0.786 204 T N 0.404 115.032 114.554 0.123 0.000 2.708 204 T HA -0.098 4.239 4.350 -0.021 0.000 0.266 204 T C 1.836 176.674 174.700 0.230 0.000 1.037 204 T CA 1.194 63.404 62.100 0.183 0.000 1.146 204 T CB -0.657 68.367 68.868 0.259 0.000 0.865 204 T HN -0.023 nan 8.240 nan 0.000 0.435 205 L N 0.832 122.254 121.223 0.332 0.000 2.156 205 L HA 0.213 4.540 4.340 -0.021 0.000 0.208 205 L C 2.680 179.786 176.870 0.394 0.000 1.095 205 L CA 1.095 56.192 54.840 0.427 0.000 0.770 205 L CB -1.061 41.314 42.059 0.527 0.000 0.914 205 L HN 0.218 nan 8.230 nan 0.000 0.439 206 A N -1.175 121.826 122.820 0.301 0.000 1.969 206 A HA -0.049 4.258 4.320 -0.021 0.000 0.218 206 A C 2.009 179.784 177.584 0.318 0.000 1.169 206 A CA 1.225 53.444 52.037 0.302 0.000 0.635 206 A CB -0.412 18.680 19.000 0.154 0.000 0.810 206 A HN 0.381 nan 8.150 nan 0.000 0.445 207 L N -1.360 119.927 121.223 0.106 0.000 2.728 207 L HA 0.275 4.603 4.340 -0.021 0.000 0.238 207 L C 1.311 177.927 176.870 -0.422 0.000 1.143 207 L CA 0.319 55.147 54.840 -0.020 0.000 0.937 207 L CB 0.041 42.087 42.059 -0.022 0.000 1.225 207 L HN 0.508 nan 8.230 nan 0.000 0.507 208 G N 0.976 109.334 108.800 -0.735 0.000 2.295 208 G HA2 -0.226 3.721 3.960 -0.021 0.000 0.287 208 G HA3 -0.226 3.721 3.960 -0.021 0.000 0.287 208 G C 0.511 175.204 174.900 -0.346 0.000 1.055 208 G CA 0.150 44.511 45.100 -1.232 0.000 0.922 208 G HN 0.494 nan 8.290 nan 0.000 0.503 209 G N -1.280 107.540 108.800 0.035 0.000 2.509 209 G HA2 0.725 4.673 3.960 -0.021 0.000 0.269 209 G HA3 0.725 4.673 3.960 -0.021 0.000 0.269 209 G C -0.054 175.059 174.900 0.355 0.000 1.416 209 G CA 0.370 45.607 45.100 0.228 0.000 1.052 209 G HN 0.751 nan 8.290 nan 0.000 0.542 210 T N 0.356 115.050 114.554 0.234 0.000 2.841 210 T HA 0.520 4.858 4.350 -0.021 0.000 0.283 210 T C -0.323 174.318 174.700 -0.097 0.000 1.000 210 T CA -0.252 61.839 62.100 -0.016 0.000 0.977 210 T CB 1.527 70.260 68.868 -0.225 0.000 0.979 210 T HN 0.272 nan 8.240 nan 0.000 0.446 211 L N 2.916 124.004 121.223 -0.225 0.000 2.307 211 L HA 0.562 4.890 4.340 -0.021 0.000 0.282 211 L C -0.940 175.580 176.870 -0.584 0.000 1.051 211 L CA -0.751 53.970 54.840 -0.198 0.000 0.804 211 L CB 0.734 42.798 42.059 0.008 0.000 1.197 211 L HN 0.604 nan 8.230 nan 0.000 0.431 212 F N 2.236 122.000 119.950 -0.311 0.000 2.382 212 F HA 0.579 5.093 4.527 -0.021 0.000 0.361 212 F C 0.494 176.064 175.800 -0.382 0.000 1.109 212 F CA -0.431 57.360 58.000 -0.348 0.000 1.031 212 F CB 1.512 40.371 39.000 -0.236 0.000 1.234 212 F HN 0.452 nan 8.300 nan 0.000 0.445 213 A N 4.481 127.097 122.820 -0.340 0.000 2.311 213 A HA 0.941 5.248 4.320 -0.021 0.000 0.334 213 A C -1.038 176.461 177.584 -0.142 0.000 1.139 213 A CA -0.656 51.233 52.037 -0.248 0.000 0.830 213 A CB 1.089 19.979 19.000 -0.183 0.000 1.234 213 A HN 0.747 nan 8.150 nan 0.000 0.483 214 L N 1.176 122.336 121.223 -0.104 0.000 2.342 214 L HA 0.506 4.834 4.340 -0.021 0.000 0.271 214 L C -2.277 174.567 176.870 -0.042 0.000 1.008 214 L CA -2.027 52.768 54.840 -0.075 0.000 0.818 214 L CB 2.137 44.134 42.059 -0.103 0.000 1.296 214 L HN 0.475 nan 8.230 nan 0.000 0.427 215 P HA 0.111 nan 4.420 nan 0.000 0.274 215 P C 0.182 177.470 177.300 -0.020 0.000 1.231 215 P CA -0.613 62.478 63.100 -0.014 0.000 0.790 215 P CB 0.857 32.549 31.700 -0.012 0.000 0.951 216 K N 2.182 122.577 120.400 -0.008 0.000 2.127 216 K HA -0.220 4.088 4.320 -0.021 0.000 0.208 216 K C 1.222 177.837 176.600 0.026 0.000 1.047 216 K CA 1.717 58.009 56.287 0.008 0.000 0.927 216 K CB 0.080 32.572 32.500 -0.014 0.000 0.716 216 K HN 0.525 nan 8.250 nan 0.000 0.450 217 E N 0.255 120.454 120.200 -0.003 0.000 2.478 217 E HA -0.098 4.240 4.350 -0.021 0.000 0.194 217 E C 1.803 178.362 176.600 -0.068 0.000 1.045 217 E CA 0.287 56.674 56.400 -0.021 0.000 0.868 217 E CB -0.132 29.558 29.700 -0.017 0.000 0.885 217 E HN 0.251 nan 8.360 nan 0.000 0.505 218 L N 0.735 121.913 121.223 -0.076 0.000 2.313 218 L HA -0.008 4.319 4.340 -0.021 0.000 0.214 218 L C 2.312 179.068 176.870 -0.190 0.000 1.119 218 L CA 0.439 55.206 54.840 -0.121 0.000 0.809 218 L CB -0.124 41.877 42.059 -0.097 0.000 0.933 218 L HN 0.003 nan 8.230 nan 0.000 0.449 219 V N -0.496 119.331 119.914 -0.144 0.000 2.568 219 V HA -0.321 3.787 4.120 -0.021 0.000 0.253 219 V C 2.429 178.317 176.094 -0.344 0.000 1.072 219 V CA 1.612 63.814 62.300 -0.164 0.000 1.084 219 V CB -0.259 31.542 31.823 -0.036 0.000 0.676 219 V HN 0.503 nan 8.190 nan 0.000 0.469 220 A N 0.689 123.313 122.820 -0.327 0.000 1.821 220 A HA -0.152 4.156 4.320 -0.021 0.000 0.215 220 A C 1.200 178.341 177.584 -0.739 0.000 1.216 220 A CA 1.580 53.372 52.037 -0.408 0.000 0.615 220 A CB -0.661 18.209 19.000 -0.217 0.000 0.862 220 A HN 0.762 nan 8.150 nan 0.000 0.450 221 D N -2.011 118.086 120.400 -0.505 0.000 2.280 221 D HA 0.421 5.048 4.640 -0.021 0.000 0.243 221 D C 0.083 176.143 176.300 -0.400 0.000 1.129 221 D CA -0.527 53.215 54.000 -0.430 0.000 0.848 221 D CB 0.398 41.106 40.800 -0.153 0.000 1.107 221 D HN 0.216 nan 8.370 nan 0.000 0.471 222 F N 2.088 122.033 119.950 -0.009 0.000 2.416 222 F HA 0.141 4.656 4.527 -0.021 0.000 0.296 222 F C 2.353 178.212 175.800 0.098 0.000 1.099 222 F CA 0.187 58.179 58.000 -0.013 0.000 1.427 222 F CB -0.268 38.796 39.000 0.107 0.000 1.079 222 F HN 0.357 nan 8.300 nan 0.000 0.536 223 K N 0.336 120.889 120.400 0.255 0.000 2.002 223 K HA -0.246 4.062 4.320 -0.021 0.000 0.209 223 K C 2.242 178.936 176.600 0.157 0.000 1.048 223 K CA 1.528 57.943 56.287 0.213 0.000 0.930 223 K CB -0.150 32.436 32.500 0.143 0.000 0.714 223 K HN 0.040 nan 8.250 nan 0.000 0.438 224 Q N 0.424 120.264 119.800 0.067 0.000 2.083 224 Q HA -0.091 4.237 4.340 -0.021 0.000 0.198 224 Q C 1.870 177.876 176.000 0.010 0.000 0.969 224 Q CA 1.204 57.028 55.803 0.034 0.000 0.838 224 Q CB -0.337 28.397 28.738 -0.007 0.000 0.900 224 Q HN 0.302 nan 8.270 nan 0.000 0.436 225 L N -0.268 120.903 121.223 -0.086 0.000 1.976 225 L HA -0.216 4.112 4.340 -0.021 0.000 0.223 225 L C 1.827 178.631 176.870 -0.110 0.000 1.081 225 L CA 2.074 56.795 54.840 -0.199 0.000 0.784 225 L CB -0.967 40.824 42.059 -0.447 0.000 0.896 225 L HN 0.300 nan 8.230 nan 0.000 0.438 226 F N -0.560 119.475 119.950 0.142 0.000 2.333 226 F HA -0.138 4.376 4.527 -0.021 0.000 0.300 226 F C 2.414 178.316 175.800 0.170 0.000 1.083 226 F CA 1.444 59.549 58.000 0.175 0.000 1.395 226 F CB -1.491 37.594 39.000 0.141 0.000 1.056 226 F HN 0.130 nan 8.300 nan 0.000 0.529 227 T N -1.442 113.272 114.554 0.265 0.000 2.896 227 T HA -0.105 4.232 4.350 -0.021 0.000 0.263 227 T C 2.046 176.830 174.700 0.140 0.000 1.050 227 T CA 1.762 63.974 62.100 0.188 0.000 1.140 227 T CB -0.391 68.557 68.868 0.133 0.000 0.877 227 T HN 0.213 nan 8.240 nan 0.000 0.457 228 T N 2.394 117.007 114.554 0.099 0.000 2.777 228 T HA 0.081 4.418 4.350 -0.021 0.000 0.266 228 T C 1.989 176.738 174.700 0.083 0.000 1.040 228 T CA 0.742 62.881 62.100 0.065 0.000 1.141 228 T CB -0.363 68.519 68.868 0.023 0.000 0.868 228 T HN 0.307 nan 8.240 nan 0.000 0.444 229 I N 1.703 122.346 120.570 0.122 0.000 2.163 229 I HA -0.243 3.914 4.170 -0.021 0.000 0.243 229 I C 3.005 179.242 176.117 0.200 0.000 1.085 229 I CA 1.196 62.590 61.300 0.157 0.000 1.347 229 I CB -0.667 37.497 38.000 0.273 0.000 1.044 229 I HN 0.198 nan 8.210 nan 0.000 0.408 230 A N 0.254 123.234 122.820 0.266 0.000 1.971 230 A HA -0.332 3.976 4.320 -0.021 0.000 0.222 230 A C 2.176 179.837 177.584 0.128 0.000 1.182 230 A CA 2.207 54.383 52.037 0.233 0.000 0.649 230 A CB -0.730 18.403 19.000 0.222 0.000 0.818 230 A HN 0.568 nan 8.150 nan 0.000 0.458 231 Q N -0.925 118.926 119.800 0.085 0.000 2.432 231 Q HA 0.264 4.591 4.340 -0.021 0.000 0.205 231 Q C -0.080 175.914 176.000 -0.011 0.000 0.945 231 Q CA -0.110 55.716 55.803 0.037 0.000 0.924 231 Q CB -0.030 28.729 28.738 0.035 0.000 1.016 231 Q HN 0.654 nan 8.270 nan 0.000 0.503 232 L N 2.822 124.022 121.223 -0.038 0.000 2.397 232 L HA 0.191 4.518 4.340 -0.021 0.000 0.271 232 L C -1.847 174.865 176.870 -0.263 0.000 1.148 232 L CA -1.764 52.974 54.840 -0.170 0.000 0.825 232 L CB 0.253 42.187 42.059 -0.207 0.000 1.117 232 L HN -0.082 nan 8.230 nan 0.000 0.456 233 P HA 0.051 nan 4.420 nan 0.000 0.225 233 P C -0.400 176.557 177.300 -0.572 0.000 1.813 233 P CA 0.073 62.953 63.100 -0.365 0.000 1.013 233 P CB 0.285 31.837 31.700 -0.245 0.000 1.961 234 V N 1.341 120.981 119.914 -0.456 0.000 2.439 234 V HA 0.623 4.731 4.120 -0.021 0.000 0.282 234 V C 1.196 177.171 176.094 -0.199 0.000 1.039 234 V CA 0.244 62.308 62.300 -0.394 0.000 0.913 234 V CB 1.306 32.955 31.823 -0.291 0.000 0.983 234 V HN 0.345 nan 8.190 nan 0.000 0.460 235 G N 6.033 114.746 108.800 -0.144 0.000 2.595 235 G HA2 0.260 4.207 3.960 -0.021 0.000 0.213 235 G HA3 0.260 4.207 3.960 -0.021 0.000 0.213 235 G C 0.391 175.202 174.900 -0.150 0.000 1.141 235 G CA 0.063 45.103 45.100 -0.099 0.000 0.806 235 G HN 0.630 nan 8.290 nan 0.000 0.530 236 I N -0.336 120.127 120.570 -0.178 0.000 2.569 236 I HA 0.314 4.471 4.170 -0.021 0.000 0.290 236 I C -1.490 174.499 176.117 -0.214 0.000 1.088 236 I CA -1.013 60.112 61.300 -0.292 0.000 1.047 236 I CB 2.722 40.511 38.000 -0.352 0.000 1.237 236 I HN 0.036 nan 8.210 nan 0.000 0.421 237 W N 6.777 127.766 121.300 -0.519 0.000 2.361 237 W HA 0.531 5.178 4.660 -0.021 0.000 0.314 237 W C -1.418 174.963 176.519 -0.230 0.000 1.041 237 W CA -0.506 56.657 57.345 -0.304 0.000 1.241 237 W CB 1.841 31.124 29.460 -0.295 0.000 1.279 237 W HN 0.366 nan 8.180 nan 0.000 0.436 238 T N 5.071 119.609 114.554 -0.026 0.000 2.770 238 T HA 0.526 4.864 4.350 -0.021 0.000 0.283 238 T C -0.164 174.573 174.700 0.061 0.000 0.988 238 T CA -0.136 62.019 62.100 0.091 0.000 0.957 238 T CB 1.428 70.392 68.868 0.160 0.000 0.930 238 T HN 0.433 nan 8.240 nan 0.000 0.443 239 S N 1.618 117.472 115.700 0.257 0.000 2.655 239 S HA 0.652 5.110 4.470 -0.021 0.000 0.266 239 S C -0.242 174.689 174.600 0.552 0.000 1.149 239 S CA -1.007 57.398 58.200 0.341 0.000 0.818 239 S CB 0.702 64.203 63.200 0.501 0.000 1.130 239 S HN 0.744 nan 8.310 nan 0.000 0.476 240 T N -0.751 114.128 114.554 0.541 0.000 2.898 240 T HA 0.456 4.794 4.350 -0.021 0.000 0.301 240 T C -2.012 173.052 174.700 0.606 0.000 1.049 240 T CA -0.955 61.468 62.100 0.538 0.000 1.095 240 T CB 0.178 69.301 68.868 0.424 0.000 0.976 240 T HN 0.346 nan 8.240 nan 0.000 0.539 241 P HA -0.070 nan 4.420 nan 0.000 0.215 241 P C 1.851 179.186 177.300 0.059 0.000 1.153 241 P CA 0.985 64.040 63.100 -0.074 0.000 0.853 241 P CB -0.102 31.464 31.700 -0.222 0.000 0.788 242 S N -1.553 114.226 115.700 0.133 0.000 2.400 242 S HA -0.179 4.278 4.470 -0.021 0.000 0.232 242 S C 1.605 176.324 174.600 0.198 0.000 1.025 242 S CA 1.032 59.302 58.200 0.116 0.000 0.993 242 S CB -1.152 62.118 63.200 0.116 0.000 0.808 242 S HN 0.148 nan 8.310 nan 0.000 0.478 243 F N 2.013 122.094 119.950 0.218 0.000 2.186 243 F HA -0.051 4.464 4.527 -0.021 0.000 0.299 243 F C 2.272 178.259 175.800 0.311 0.000 1.090 243 F CA 0.896 59.081 58.000 0.308 0.000 1.307 243 F CB -0.405 38.828 39.000 0.388 0.000 1.019 243 F HN 0.191 nan 8.300 nan 0.000 0.489 244 A N 0.073 123.111 122.820 0.363 0.000 1.877 244 A HA -0.207 4.100 4.320 -0.021 0.000 0.216 244 A C 1.967 179.372 177.584 -0.298 0.000 1.186 244 A CA 1.971 54.013 52.037 0.008 0.000 0.620 244 A CB -1.023 18.067 19.000 0.150 0.000 0.822 244 A HN 0.393 nan 8.150 nan 0.000 0.443 245 D N -0.274 120.019 120.400 -0.178 0.000 2.126 245 D HA -0.222 4.406 4.640 -0.021 0.000 0.190 245 D C 1.967 178.093 176.300 -0.290 0.000 1.001 245 D CA 1.780 55.658 54.000 -0.202 0.000 0.841 245 D CB -0.427 40.295 40.800 -0.129 0.000 0.949 245 D HN 0.496 nan 8.370 nan 0.000 0.446 246 M N 0.366 119.787 119.600 -0.299 0.000 2.106 246 M HA -0.211 4.256 4.480 -0.021 0.000 0.259 246 M C 2.256 178.050 176.300 -0.844 0.000 1.068 246 M CA 1.715 56.786 55.300 -0.383 0.000 1.100 246 M CB -0.186 32.288 32.600 -0.209 0.000 1.351 246 M HN 0.010 nan 8.290 nan 0.000 0.404 247 A N -0.471 121.583 122.820 -1.277 0.000 1.972 247 A HA -0.196 4.112 4.320 -0.021 0.000 0.219 247 A C 2.023 178.914 177.584 -1.155 0.000 1.169 247 A CA 1.561 52.383 52.037 -2.025 0.000 0.635 247 A CB -0.567 17.172 19.000 -2.101 0.000 0.810 247 A HN 0.446 nan 8.150 nan 0.000 0.446 248 M N -0.264 118.937 119.600 -0.664 0.000 2.267 248 M HA -0.035 4.432 4.480 -0.021 0.000 0.263 248 M C 1.442 177.647 176.300 -0.159 0.000 1.063 248 M CA 1.218 56.407 55.300 -0.185 0.000 1.090 248 M CB -0.595 31.926 32.600 -0.131 0.000 1.392 248 M HN 0.396 nan 8.290 nan 0.000 0.422 249 L N -1.373 119.698 121.223 -0.254 0.000 2.610 249 L HA 0.039 4.366 4.340 -0.021 0.000 0.232 249 L C 0.851 177.670 176.870 -0.085 0.000 1.149 249 L CA -0.216 54.539 54.840 -0.141 0.000 0.872 249 L CB -0.725 41.260 42.059 -0.124 0.000 0.992 249 L HN 0.101 nan 8.230 nan 0.000 0.447 250 S N -0.647 114.986 115.700 -0.112 0.000 2.451 250 S HA 0.188 4.646 4.470 -0.021 0.000 0.301 250 S C 0.515 175.152 174.600 0.061 0.000 1.116 250 S CA -0.733 57.473 58.200 0.011 0.000 1.093 250 S CB 1.437 64.671 63.200 0.057 0.000 1.017 250 S HN 0.187 nan 8.310 nan 0.000 0.482 251 D N 2.549 122.986 120.400 0.060 0.000 2.221 251 D HA -0.083 4.544 4.640 -0.021 0.000 0.204 251 D C 0.857 177.191 176.300 0.056 0.000 0.982 251 D CA 1.142 55.167 54.000 0.042 0.000 0.857 251 D CB 0.111 40.930 40.800 0.032 0.000 0.934 251 D HN 0.557 nan 8.370 nan 0.000 0.475 252 D N -0.468 120.001 120.400 0.116 0.000 2.317 252 D HA -0.071 4.556 4.640 -0.021 0.000 0.211 252 D C 0.219 176.640 176.300 0.202 0.000 0.966 252 D CA 0.130 54.215 54.000 0.142 0.000 0.876 252 D CB -0.074 40.837 40.800 0.184 0.000 0.927 252 D HN 0.183 nan 8.370 nan 0.000 0.519 253 F N 3.104 123.079 119.950 0.042 0.000 2.652 253 F HA 0.191 4.705 4.527 -0.021 0.000 0.352 253 F C 0.050 175.821 175.800 -0.049 0.000 1.259 253 F CA -1.045 57.001 58.000 0.078 0.000 1.249 253 F CB -0.458 38.522 39.000 -0.033 0.000 1.628 253 F HN -0.022 nan 8.300 nan 0.000 0.654 254 C N 2.540 121.582 119.300 -0.430 0.000 3.307 254 C HA 0.287 4.734 4.460 -0.021 0.000 0.333 254 C C 1.282 175.685 174.990 -0.979 0.000 1.291 254 C CA -0.871 57.531 59.018 -1.027 0.000 1.273 254 C CB 1.031 28.440 27.740 -0.552 0.000 1.580 254 C HN 0.777 nan 8.230 nan 0.000 0.481 255 Q N 1.629 120.629 119.800 -1.332 0.000 2.028 255 Q HA -0.308 4.019 4.340 -0.021 0.000 0.213 255 Q C 2.207 178.082 176.000 -0.209 0.000 1.017 255 Q CA 3.518 59.014 55.803 -0.512 0.000 0.875 255 Q CB -0.441 28.100 28.738 -0.328 0.000 0.962 255 Q HN 1.167 nan 8.270 nan 0.000 0.413 256 A N 0.655 123.350 122.820 -0.208 0.000 1.948 256 A HA -0.221 4.086 4.320 -0.021 0.000 0.220 256 A C 1.904 179.453 177.584 -0.059 0.000 1.177 256 A CA 2.062 54.036 52.037 -0.106 0.000 0.636 256 A CB -0.388 18.552 19.000 -0.099 0.000 0.815 256 A HN 0.375 nan 8.150 nan 0.000 0.449 257 K N -1.302 119.061 120.400 -0.061 0.000 2.323 257 K HA 0.223 4.531 4.320 -0.021 0.000 0.197 257 K C 0.421 177.053 176.600 0.055 0.000 1.043 257 K CA 0.471 56.761 56.287 0.006 0.000 0.997 257 K CB 0.084 32.601 32.500 0.029 0.000 0.807 257 K HN 0.550 nan 8.250 nan 0.000 0.497 258 M N 2.376 122.025 119.600 0.082 0.000 3.003 258 M HA 0.156 4.624 4.480 -0.021 0.000 0.221 258 M C -1.884 174.510 176.300 0.156 0.000 1.126 258 M CA -1.448 53.953 55.300 0.168 0.000 0.778 258 M CB 1.349 34.150 32.600 0.335 0.000 1.380 258 M HN -0.223 nan 8.290 nan 0.000 0.508 259 P HA -0.114 nan 4.420 nan 0.000 0.222 259 P C 1.085 178.409 177.300 0.040 0.000 1.147 259 P CA 1.304 64.431 63.100 0.045 0.000 0.790 259 P CB 0.181 31.890 31.700 0.015 0.000 0.780 260 A N -0.542 122.291 122.820 0.022 0.000 2.123 260 A HA 0.037 4.344 4.320 -0.021 0.000 0.214 260 A C 1.333 178.893 177.584 -0.041 0.000 1.152 260 A CA -0.009 52.020 52.037 -0.015 0.000 0.728 260 A CB -1.068 17.904 19.000 -0.047 0.000 0.814 260 A HN 0.208 nan 8.150 nan 0.000 0.464 261 L N 1.575 122.774 121.223 -0.040 0.000 2.433 261 L HA 0.134 4.462 4.340 -0.021 0.000 0.275 261 L C 1.549 178.281 176.870 -0.229 0.000 1.128 261 L CA 0.482 55.208 54.840 -0.190 0.000 0.875 261 L CB 1.044 42.900 42.059 -0.338 0.000 1.171 261 L HN 0.473 nan 8.230 nan 0.000 0.463 262 T N -0.688 113.714 114.554 -0.253 0.000 3.000 262 T HA 0.204 4.541 4.350 -0.021 0.000 0.248 262 T C 0.395 174.786 174.700 -0.514 0.000 1.034 262 T CA -0.004 61.924 62.100 -0.287 0.000 1.060 262 T CB 0.031 68.794 68.868 -0.176 0.000 0.983 262 T HN 0.568 nan 8.240 nan 0.000 0.482 263 H N -0.660 118.161 119.070 -0.416 0.000 2.806 263 H HA 0.615 5.158 4.556 -0.021 0.000 0.367 263 H C -1.785 173.102 175.328 -0.735 0.000 1.136 263 H CA -0.877 54.924 56.048 -0.413 0.000 1.178 263 H CB 1.497 31.020 29.762 -0.397 0.000 1.718 263 H HN 0.119 nan 8.280 nan 0.000 0.540 264 F N 2.269 122.131 119.950 -0.147 0.000 2.449 264 F HA 0.336 4.850 4.527 -0.021 0.000 0.342 264 F C -0.992 174.721 175.800 -0.146 0.000 1.127 264 F CA -0.753 57.071 58.000 -0.293 0.000 0.975 264 F CB 0.942 39.719 39.000 -0.371 0.000 1.146 264 F HN 0.424 nan 8.300 nan 0.000 0.444 265 Y N 3.587 123.825 120.300 -0.103 0.000 2.328 265 Y HA 0.522 5.059 4.550 -0.021 0.000 0.337 265 Y C -0.800 175.001 175.900 -0.164 0.000 0.966 265 Y CA -2.044 56.054 58.100 -0.002 0.000 1.136 265 Y CB 0.804 39.358 38.460 0.157 0.000 1.170 265 Y HN 0.327 nan 8.280 nan 0.000 0.470 266 F N 2.221 122.441 119.950 0.451 0.000 2.495 266 F HA 0.554 5.068 4.527 -0.021 0.000 0.327 266 F C 0.003 175.968 175.800 0.275 0.000 1.103 266 F CA -0.881 57.319 58.000 0.333 0.000 0.949 266 F CB 1.827 40.976 39.000 0.249 0.000 1.142 266 F HN 0.347 nan 8.300 nan 0.000 0.457 267 D N -0.193 120.471 120.400 0.441 0.000 2.623 267 D HA 0.514 5.142 4.640 -0.021 0.000 0.241 267 D C 0.412 176.886 176.300 0.289 0.000 1.241 267 D CA 0.410 54.592 54.000 0.304 0.000 0.788 267 D CB 2.148 43.076 40.800 0.213 0.000 1.413 267 D HN 0.636 nan 8.370 nan 0.000 0.429 268 G N 1.224 110.171 108.800 0.246 0.000 2.238 268 G HA2 -0.128 3.819 3.960 -0.021 0.000 0.217 268 G HA3 -0.128 3.819 3.960 -0.021 0.000 0.217 268 G C 0.223 175.268 174.900 0.241 0.000 0.996 268 G CA 0.380 45.661 45.100 0.302 0.000 0.632 268 G HN 0.651 nan 8.290 nan 0.000 0.503 269 E N -0.161 120.151 120.200 0.187 0.000 2.388 269 E HA 0.380 4.718 4.350 -0.021 0.000 0.282 269 E C -0.831 175.810 176.600 0.069 0.000 1.026 269 E CA -0.647 55.833 56.400 0.133 0.000 0.820 269 E CB 1.195 30.988 29.700 0.156 0.000 1.226 269 E HN 0.233 nan 8.360 nan 0.000 0.432 270 E N 2.827 123.055 120.200 0.046 0.000 2.585 270 E HA -0.002 4.335 4.350 -0.021 0.000 0.252 270 E C -0.752 175.848 176.600 -0.000 0.000 0.981 270 E CA -0.218 56.202 56.400 0.033 0.000 0.943 270 E CB 0.418 30.194 29.700 0.128 0.000 0.923 270 E HN 0.266 nan 8.360 nan 0.000 0.486 271 L N 5.525 126.730 121.223 -0.029 0.000 2.315 271 L HA 0.195 4.522 4.340 -0.021 0.000 0.283 271 L C -0.368 176.445 176.870 -0.095 0.000 1.089 271 L CA 0.435 55.201 54.840 -0.124 0.000 0.833 271 L CB 0.908 42.886 42.059 -0.136 0.000 1.170 271 L HN 0.514 nan 8.230 nan 0.000 0.442 272 T N 4.654 119.133 114.554 -0.125 0.000 2.907 272 T HA 0.157 4.495 4.350 -0.021 0.000 0.298 272 T C 1.668 176.312 174.700 -0.093 0.000 1.017 272 T CA -0.430 61.620 62.100 -0.083 0.000 1.118 272 T CB 1.304 70.124 68.868 -0.081 0.000 0.948 272 T HN 0.492 nan 8.240 nan 0.000 0.531 273 V N 3.219 123.103 119.914 -0.050 0.000 2.317 273 V HA -0.196 3.911 4.120 -0.021 0.000 0.251 273 V C 2.674 178.737 176.094 -0.051 0.000 1.065 273 V CA 2.399 64.676 62.300 -0.039 0.000 1.049 273 V CB -0.757 31.062 31.823 -0.008 0.000 0.651 273 V HN 1.019 nan 8.190 nan 0.000 0.450 274 S N -0.819 114.849 115.700 -0.054 0.000 2.368 274 S HA -0.223 4.235 4.470 -0.021 0.000 0.224 274 S C 2.081 176.627 174.600 -0.089 0.000 1.029 274 S CA 2.269 60.436 58.200 -0.056 0.000 0.988 274 S CB -0.437 62.734 63.200 -0.048 0.000 0.838 274 S HN 0.670 nan 8.310 nan 0.000 0.462 275 T N 2.102 116.578 114.554 -0.130 0.000 2.720 275 T HA -0.028 4.309 4.350 -0.021 0.000 0.268 275 T C 2.062 176.624 174.700 -0.230 0.000 1.037 275 T CA 1.493 63.480 62.100 -0.189 0.000 1.144 275 T CB -0.786 67.927 68.868 -0.257 0.000 0.864 275 T HN 0.571 nan 8.240 nan 0.000 0.444 276 A N 1.739 124.421 122.820 -0.229 0.000 1.858 276 A HA -0.110 4.197 4.320 -0.021 0.000 0.216 276 A C 2.257 179.707 177.584 -0.223 0.000 1.190 276 A CA 2.009 53.875 52.037 -0.285 0.000 0.617 276 A CB -0.682 18.192 19.000 -0.209 0.000 0.827 276 A HN 0.493 nan 8.150 nan 0.000 0.443 277 R N 0.013 120.481 120.500 -0.054 0.000 2.113 277 R HA -0.222 4.105 4.340 -0.021 0.000 0.244 277 R C 2.100 178.412 176.300 0.020 0.000 1.142 277 R CA 2.215 58.348 56.100 0.056 0.000 0.953 277 R CB -0.354 29.968 30.300 0.036 0.000 0.860 277 R HN 0.499 nan 8.270 nan 0.000 0.438 278 K N 0.249 120.620 120.400 -0.049 0.000 2.063 278 K HA -0.135 4.172 4.320 -0.021 0.000 0.208 278 K C 2.198 178.754 176.600 -0.073 0.000 1.048 278 K CA 1.679 57.935 56.287 -0.051 0.000 0.928 278 K CB -0.168 32.295 32.500 -0.062 0.000 0.713 278 K HN 0.256 nan 8.250 nan 0.000 0.442 279 L N -0.238 120.877 121.223 -0.180 0.000 2.046 279 L HA -0.175 4.153 4.340 -0.021 0.000 0.208 279 L C 2.128 178.931 176.870 -0.112 0.000 1.077 279 L CA 1.026 55.710 54.840 -0.261 0.000 0.747 279 L CB -0.337 41.380 42.059 -0.571 0.000 0.896 279 L HN 0.094 nan 8.230 nan 0.000 0.432 280 F N 0.280 120.214 119.950 -0.027 0.000 2.333 280 F HA -0.195 4.320 4.527 -0.021 0.000 0.300 280 F C 2.466 178.250 175.800 -0.026 0.000 1.083 280 F CA 1.015 59.014 58.000 -0.002 0.000 1.395 280 F CB -0.573 38.421 39.000 -0.010 0.000 1.056 280 F HN 0.140 nan 8.300 nan 0.000 0.529 281 E N -0.307 119.961 120.200 0.114 0.000 2.047 281 E HA -0.131 4.206 4.350 -0.021 0.000 0.191 281 E C 2.280 178.841 176.600 -0.066 0.000 0.987 281 E CA 0.895 57.305 56.400 0.017 0.000 0.799 281 E CB 0.147 29.840 29.700 -0.012 0.000 0.752 281 E HN 0.100 nan 8.360 nan 0.000 0.449 282 R N -0.791 119.632 120.500 -0.128 0.000 2.210 282 R HA 0.063 4.390 4.340 -0.021 0.000 0.203 282 R C 0.026 175.925 176.300 -0.667 0.000 1.010 282 R CA 0.486 56.347 56.100 -0.399 0.000 1.008 282 R CB 0.323 30.317 30.300 -0.510 0.000 0.923 282 R HN 0.109 nan 8.270 nan 0.000 0.469 283 F N 0.358 120.252 119.950 -0.095 0.000 2.769 283 F HA 0.339 4.853 4.527 -0.021 0.000 0.358 283 F C -1.755 174.103 175.800 0.096 0.000 1.285 283 F CA -2.220 55.770 58.000 -0.017 0.000 1.199 283 F CB 1.889 40.912 39.000 0.040 0.000 1.558 283 F HN -0.192 nan 8.300 nan 0.000 0.583 284 P HA -0.132 nan 4.420 nan 0.000 0.216 284 P C 1.165 178.555 177.300 0.149 0.000 1.150 284 P CA 1.406 64.586 63.100 0.134 0.000 0.837 284 P CB 0.281 31.997 31.700 0.027 0.000 0.786 285 S N -1.490 114.296 115.700 0.144 0.000 2.575 285 S HA 0.306 4.764 4.470 -0.021 0.000 0.215 285 S C 0.982 175.660 174.600 0.131 0.000 0.966 285 S CA -0.143 58.119 58.200 0.102 0.000 0.911 285 S CB -0.337 62.896 63.200 0.056 0.000 0.780 285 S HN 0.135 nan 8.310 nan 0.000 0.514 286 A N 2.268 125.234 122.820 0.243 0.000 2.322 286 A HA 0.473 4.780 4.320 -0.021 0.000 0.269 286 A C 0.255 177.980 177.584 0.235 0.000 1.094 286 A CA -0.424 51.714 52.037 0.168 0.000 0.807 286 A CB 0.476 19.608 19.000 0.221 0.000 1.047 286 A HN 0.225 nan 8.150 nan 0.000 0.487 287 K N 1.302 121.740 120.400 0.064 0.000 2.130 287 K HA 0.590 4.897 4.320 -0.021 0.000 0.268 287 K C -1.113 175.630 176.600 0.239 0.000 0.983 287 K CA -0.176 56.207 56.287 0.159 0.000 0.893 287 K CB 1.643 34.172 32.500 0.050 0.000 1.066 287 K HN 0.593 nan 8.250 nan 0.000 0.450 288 I N 3.757 124.484 120.570 0.260 0.000 2.436 288 I HA 0.309 4.466 4.170 -0.021 0.000 0.289 288 I C -0.615 175.664 176.117 0.271 0.000 1.010 288 I CA -1.019 60.434 61.300 0.255 0.000 1.098 288 I CB 1.449 39.482 38.000 0.055 0.000 1.266 288 I HN 0.291 nan 8.210 nan 0.000 0.434 289 I N 5.033 125.810 120.570 0.345 0.000 2.389 289 I HA 0.342 4.500 4.170 -0.021 0.000 0.288 289 I C -0.326 175.964 176.117 0.288 0.000 0.999 289 I CA -0.671 60.770 61.300 0.234 0.000 1.129 289 I CB 1.189 39.280 38.000 0.153 0.000 1.288 289 I HN 0.498 nan 8.210 nan 0.000 0.444 290 N N 4.627 123.439 118.700 0.187 0.000 2.421 290 N HA 0.759 5.486 4.740 -0.021 0.000 0.285 290 N C -0.947 174.659 175.510 0.160 0.000 1.027 290 N CA -0.176 53.005 53.050 0.217 0.000 0.918 290 N CB 1.737 40.306 38.487 0.136 0.000 1.152 290 N HN 0.809 nan 8.380 nan 0.000 0.485 291 A N 2.468 125.440 122.820 0.253 0.000 2.556 291 A HA 0.639 4.947 4.320 -0.021 0.000 0.294 291 A C -1.974 175.816 177.584 0.343 0.000 1.091 291 A CA -0.583 51.637 52.037 0.305 0.000 0.704 291 A CB 1.097 20.347 19.000 0.415 0.000 1.300 291 A HN 0.681 nan 8.150 nan 0.000 0.406 292 Y N 0.022 120.434 120.300 0.187 0.000 2.544 292 Y HA 0.678 5.215 4.550 -0.021 0.000 0.342 292 Y C -0.214 175.757 175.900 0.118 0.000 1.062 292 Y CA 0.133 58.297 58.100 0.107 0.000 1.023 292 Y CB 1.946 40.424 38.460 0.030 0.000 1.308 292 Y HN 1.705 nan 8.280 nan 0.000 0.457 293 G N 4.277 112.520 108.800 -0.929 0.000 2.384 293 G HA2 0.407 4.355 3.960 -0.021 0.000 0.300 293 G HA3 0.407 4.355 3.960 -0.021 0.000 0.300 293 G C -3.593 170.987 174.900 -0.533 0.000 1.582 293 G CA -1.143 43.433 45.100 -0.874 0.000 0.875 293 G HN 0.439 nan 8.290 nan 0.000 0.628 294 P HA 0.300 nan 4.420 nan 0.000 0.277 294 P C 1.154 178.389 177.300 -0.108 0.000 1.240 294 P CA -0.175 62.862 63.100 -0.104 0.000 0.798 294 P CB 0.994 32.736 31.700 0.070 0.000 0.979 295 T N 0.352 114.882 114.554 -0.040 0.000 2.721 295 T HA -0.197 4.141 4.350 -0.021 0.000 0.268 295 T C 1.187 175.821 174.700 -0.110 0.000 1.038 295 T CA 1.789 63.867 62.100 -0.036 0.000 1.145 295 T CB -0.576 68.328 68.868 0.060 0.000 0.858 295 T HN 0.521 nan 8.240 nan 0.000 0.459 296 E N 0.862 120.932 120.200 -0.216 0.000 2.472 296 E HA 0.172 4.510 4.350 -0.021 0.000 0.200 296 E C 1.347 177.757 176.600 -0.317 0.000 1.046 296 E CA 0.587 56.745 56.400 -0.403 0.000 0.871 296 E CB -0.037 28.961 29.700 -1.171 0.000 0.806 296 E HN 0.530 nan 8.360 nan 0.000 0.533 297 A N 0.119 122.810 122.820 -0.215 0.000 2.643 297 A HA 0.247 4.554 4.320 -0.021 0.000 0.295 297 A C -0.118 177.395 177.584 -0.117 0.000 1.065 297 A CA -0.311 51.645 52.037 -0.135 0.000 0.986 297 A CB -0.254 18.692 19.000 -0.091 0.000 1.212 297 A HN 0.002 nan 8.150 nan 0.000 0.516 298 T N -0.582 113.887 114.554 -0.140 0.000 3.389 298 T HA -0.152 4.185 4.350 -0.021 0.000 0.422 298 T C 1.042 175.566 174.700 -0.292 0.000 0.767 298 T CA 0.772 62.770 62.100 -0.171 0.000 2.199 298 T CB -2.405 66.406 68.868 -0.094 0.000 1.700 298 T HN 1.567 nan 8.240 nan 0.000 0.698 299 V N -3.162 116.567 119.914 -0.308 0.000 0.542 299 V HA -0.292 3.816 4.120 -0.021 0.000 0.092 299 V C 0.946 176.927 176.094 -0.188 0.000 2.107 299 V CA 2.031 64.084 62.300 -0.413 0.000 3.514 299 V CB -1.635 29.576 31.823 -1.019 0.000 0.805 299 V HN 2.312 nan 8.190 nan 0.000 0.840 300 A N -0.892 121.929 122.820 0.000 0.000 2.572 300 A HA 0.852 5.160 4.320 -0.021 0.000 0.295 300 A C -0.468 177.153 177.584 0.061 0.000 1.072 300 A CA 0.084 52.222 52.037 0.169 0.000 0.691 300 A CB 1.927 21.249 19.000 0.537 0.000 1.291 300 A HN 1.572 nan 8.150 nan 0.000 0.404 301 L N -0.394 120.779 121.223 -0.084 0.000 2.817 301 L HA 0.561 4.888 4.340 -0.021 0.000 0.248 301 L C 0.325 177.026 176.870 -0.283 0.000 1.133 301 L CA 0.715 55.399 54.840 -0.261 0.000 0.935 301 L CB -0.078 41.902 42.059 -0.132 0.000 1.266 301 L HN 0.996 nan 8.230 nan 0.000 0.535 302 S N -0.948 114.775 115.700 0.038 0.000 2.588 302 S HA 0.955 5.412 4.470 -0.021 0.000 0.269 302 S C -0.832 174.048 174.600 0.467 0.000 1.157 302 S CA -0.079 58.258 58.200 0.228 0.000 0.824 302 S CB 1.728 65.053 63.200 0.208 0.000 1.126 302 S HN 1.046 nan 8.310 nan 0.000 0.464 303 A N 0.599 123.647 122.820 0.381 0.000 2.583 303 A HA 0.838 5.145 4.320 -0.021 0.000 0.292 303 A C -1.571 176.040 177.584 0.046 0.000 1.045 303 A CA -0.448 51.668 52.037 0.133 0.000 0.672 303 A CB 0.726 19.603 19.000 -0.205 0.000 1.283 303 A HN 1.964 nan 8.150 nan 0.000 0.419 304 I N -0.102 120.429 120.570 -0.065 0.000 2.828 304 I HA 0.436 4.593 4.170 -0.021 0.000 0.295 304 I C -0.663 175.442 176.117 -0.021 0.000 1.459 304 I CA -0.267 61.017 61.300 -0.027 0.000 1.015 304 I CB 1.863 39.771 38.000 -0.152 0.000 1.345 304 I HN 0.941 nan 8.210 nan 0.000 0.449 305 E N 6.559 126.782 120.200 0.039 0.000 2.338 305 E HA 0.303 4.640 4.350 -0.021 0.000 0.272 305 E C -1.172 175.471 176.600 0.072 0.000 1.029 305 E CA -0.572 55.872 56.400 0.073 0.000 0.872 305 E CB 0.885 30.648 29.700 0.105 0.000 1.015 305 E HN 0.387 nan 8.360 nan 0.000 0.417 306 I N 4.503 125.136 120.570 0.106 0.000 2.331 306 I HA 0.153 4.310 4.170 -0.021 0.000 0.292 306 I C 0.625 176.866 176.117 0.206 0.000 0.998 306 I CA -0.338 61.017 61.300 0.092 0.000 1.267 306 I CB 0.667 38.709 38.000 0.069 0.000 1.386 306 I HN 0.598 nan 8.210 nan 0.000 0.476 307 T N 3.666 118.293 114.554 0.122 0.000 2.950 307 T HA 0.470 4.808 4.350 -0.021 0.000 0.288 307 T C 1.275 176.020 174.700 0.075 0.000 1.035 307 T CA -0.904 61.253 62.100 0.095 0.000 1.028 307 T CB 1.944 70.816 68.868 0.007 0.000 1.109 307 T HN 0.600 nan 8.240 nan 0.000 0.514 308 R N 0.529 120.966 120.500 -0.106 0.000 2.115 308 R HA -0.070 4.257 4.340 -0.021 0.000 0.230 308 R C 1.914 178.190 176.300 -0.041 0.000 1.111 308 R CA 1.055 57.091 56.100 -0.107 0.000 0.976 308 R CB -1.263 28.880 30.300 -0.262 0.000 0.870 308 R HN 0.661 nan 8.270 nan 0.000 0.445 309 E N 1.477 121.652 120.200 -0.041 0.000 2.070 309 E HA -0.154 4.183 4.350 -0.021 0.000 0.197 309 E C 2.115 178.710 176.600 -0.009 0.000 1.004 309 E CA 1.844 58.243 56.400 -0.002 0.000 0.805 309 E CB -0.284 29.426 29.700 0.017 0.000 0.744 309 E HN 0.537 nan 8.360 nan 0.000 0.451 310 M N -0.735 118.773 119.600 -0.154 0.000 2.132 310 M HA -0.102 4.366 4.480 -0.021 0.000 0.263 310 M C 2.452 178.630 176.300 -0.203 0.000 1.065 310 M CA 1.375 56.375 55.300 -0.501 0.000 1.122 310 M CB -0.344 31.841 32.600 -0.692 0.000 1.365 310 M HN 0.193 nan 8.290 nan 0.000 0.411 311 V N 0.675 120.556 119.914 -0.055 0.000 2.343 311 V HA -0.259 3.848 4.120 -0.021 0.000 0.247 311 V C 1.768 177.888 176.094 0.043 0.000 1.051 311 V CA 1.903 64.215 62.300 0.020 0.000 1.036 311 V CB -0.698 31.186 31.823 0.103 0.000 0.654 311 V HN 0.388 nan 8.190 nan 0.000 0.451 312 D N 0.003 120.430 120.400 0.045 0.000 2.178 312 D HA -0.115 4.513 4.640 -0.021 0.000 0.201 312 D C 1.928 178.273 176.300 0.074 0.000 0.980 312 D CA 1.183 55.211 54.000 0.047 0.000 0.842 312 D CB -0.159 40.661 40.800 0.034 0.000 0.948 312 D HN 0.413 nan 8.370 nan 0.000 0.472 313 N N -1.081 117.706 118.700 0.146 0.000 2.508 313 N HA 0.003 4.731 4.740 -0.021 0.000 0.186 313 N C 0.276 175.926 175.510 0.232 0.000 1.034 313 N CA 0.191 53.361 53.050 0.200 0.000 0.885 313 N CB 0.070 38.727 38.487 0.283 0.000 1.135 313 N HN 0.256 nan 8.380 nan 0.000 0.435 314 Y N 0.502 120.794 120.300 -0.013 0.000 2.300 314 Y HA 0.109 4.647 4.550 -0.021 0.000 0.328 314 Y C 1.809 177.687 175.900 -0.037 0.000 1.270 314 Y CA -0.423 57.666 58.100 -0.018 0.000 1.352 314 Y CB 1.023 39.480 38.460 -0.005 0.000 1.286 314 Y HN -0.099 nan 8.280 nan 0.000 0.536 315 T N 0.387 115.001 114.554 0.100 0.000 2.939 315 T HA 0.110 4.448 4.350 -0.021 0.000 0.254 315 T C 0.468 175.209 174.700 0.068 0.000 1.041 315 T CA 0.661 62.779 62.100 0.030 0.000 1.142 315 T CB 0.028 68.885 68.868 -0.020 0.000 0.874 315 T HN 0.427 nan 8.240 nan 0.000 0.452 316 R N 0.275 120.844 120.500 0.115 0.000 2.803 316 R HA 0.620 4.947 4.340 -0.021 0.000 0.276 316 R C -0.965 175.435 176.300 0.165 0.000 0.978 316 R CA -0.712 55.457 56.100 0.114 0.000 0.939 316 R CB 1.696 32.054 30.300 0.096 0.000 1.179 316 R HN 0.137 nan 8.270 nan 0.000 0.472 317 L N 3.154 124.437 121.223 0.099 0.000 2.399 317 L HA 0.419 4.746 4.340 -0.021 0.000 0.266 317 L C -1.816 175.102 176.870 0.079 0.000 1.114 317 L CA -1.956 52.918 54.840 0.056 0.000 0.804 317 L CB 0.917 42.972 42.059 -0.008 0.000 1.146 317 L HN 0.328 nan 8.230 nan 0.000 0.451 318 P HA 0.132 nan 4.420 nan 0.000 0.277 318 P C 0.360 177.661 177.300 0.002 0.000 1.240 318 P CA -0.282 62.840 63.100 0.037 0.000 0.798 318 P CB 0.935 32.644 31.700 0.015 0.000 0.979 319 I N -2.553 118.009 120.570 -0.013 0.000 3.883 319 I HA 0.403 4.561 4.170 -0.021 0.000 0.326 319 I C 0.819 176.949 176.117 0.022 0.000 1.283 319 I CA -0.083 61.218 61.300 0.002 0.000 1.161 319 I CB -0.486 37.461 38.000 -0.087 0.000 1.012 319 I HN 0.546 nan 8.210 nan 0.000 0.421 320 G N 1.281 110.037 108.800 -0.072 0.000 2.566 320 G HA2 -0.178 3.770 3.960 -0.021 0.000 0.599 320 G HA3 -0.178 3.770 3.960 -0.021 0.000 0.599 320 G C -1.001 173.810 174.900 -0.148 0.000 1.292 320 G CA -0.737 44.257 45.100 -0.176 0.000 0.922 320 G HN 0.270 nan 8.290 nan 0.000 0.514 321 Y N 0.659 121.015 120.300 0.095 0.000 2.402 321 Y HA 0.456 4.993 4.550 -0.021 0.000 0.333 321 Y C -1.511 174.442 175.900 0.088 0.000 1.076 321 Y CA -1.378 56.773 58.100 0.085 0.000 1.299 321 Y CB 0.402 38.916 38.460 0.089 0.000 1.197 321 Y HN 0.331 nan 8.280 nan 0.000 0.517 322 P HA -0.007 nan 4.420 nan 0.000 0.267 322 P C -0.683 176.581 177.300 -0.060 0.000 1.200 322 P CA -0.509 62.598 63.100 0.010 0.000 0.772 322 P CB 0.527 32.211 31.700 -0.026 0.000 0.855 323 K N 3.396 123.602 120.400 -0.324 0.000 2.270 323 K HA 0.212 4.520 4.320 -0.021 0.000 0.276 323 K C -2.094 174.374 176.600 -0.221 0.000 1.023 323 K CA -1.458 54.541 56.287 -0.479 0.000 0.955 323 K CB -0.122 31.565 32.500 -1.354 0.000 0.975 323 K HN 0.167 nan 8.250 nan 0.000 0.471 324 P HA -0.219 nan 4.420 nan 0.000 0.217 324 P C 0.417 177.685 177.300 -0.054 0.000 1.148 324 P CA 1.545 64.623 63.100 -0.037 0.000 0.828 324 P CB 0.013 31.724 31.700 0.017 0.000 0.783 325 D N -2.418 117.937 120.400 -0.076 0.000 2.339 325 D HA 0.019 4.647 4.640 -0.021 0.000 0.217 325 D C -0.037 176.219 176.300 -0.073 0.000 1.050 325 D CA 0.328 54.294 54.000 -0.056 0.000 0.856 325 D CB -0.477 40.303 40.800 -0.033 0.000 0.922 325 D HN -0.087 nan 8.370 nan 0.000 0.518 326 S N 1.737 117.366 115.700 -0.119 0.000 2.269 326 S HA 0.366 4.824 4.470 -0.021 0.000 0.194 326 S C -2.661 171.865 174.600 -0.123 0.000 1.547 326 S CA -1.032 57.101 58.200 -0.112 0.000 1.186 326 S CB 1.340 64.446 63.200 -0.156 0.000 1.069 326 S HN 0.063 nan 8.310 nan 0.000 0.473 327 P HA 0.137 nan 4.420 nan 0.000 0.264 327 P C -0.481 176.618 177.300 -0.335 0.000 1.193 327 P CA 0.266 63.228 63.100 -0.230 0.000 0.763 327 P CB 0.400 32.023 31.700 -0.128 0.000 0.810 328 T N 3.687 117.971 114.554 -0.450 0.000 2.807 328 T HA 0.534 4.871 4.350 -0.021 0.000 0.279 328 T C -0.792 173.636 174.700 -0.452 0.000 0.993 328 T CA -0.183 61.731 62.100 -0.310 0.000 0.970 328 T CB 0.458 69.255 68.868 -0.118 0.000 0.950 328 T HN 0.133 nan 8.240 nan 0.000 0.441 329 Y N 1.534 121.813 120.300 -0.035 0.000 2.536 329 Y HA 0.600 5.137 4.550 -0.021 0.000 0.347 329 Y C -0.121 175.750 175.900 -0.049 0.000 1.000 329 Y CA -1.575 56.505 58.100 -0.032 0.000 1.051 329 Y CB 1.236 39.647 38.460 -0.082 0.000 1.259 329 Y HN 0.361 nan 8.280 nan 0.000 0.468 330 I N 4.790 125.454 120.570 0.157 0.000 2.336 330 I HA 0.418 4.576 4.170 -0.021 0.000 0.292 330 I C -0.137 176.029 176.117 0.082 0.000 0.991 330 I CA -0.819 60.532 61.300 0.086 0.000 1.227 330 I CB 0.782 38.821 38.000 0.066 0.000 1.366 330 I HN 0.584 nan 8.210 nan 0.000 0.466 331 I N 1.745 122.342 120.570 0.044 0.000 2.740 331 I HA 0.617 4.775 4.170 -0.021 0.000 0.303 331 I C -0.186 175.950 176.117 0.031 0.000 1.044 331 I CA -0.743 60.584 61.300 0.046 0.000 1.064 331 I CB 2.211 40.227 38.000 0.027 0.000 1.249 331 I HN 0.256 nan 8.210 nan 0.000 0.433 332 D N 2.467 122.889 120.400 0.036 0.000 2.384 332 D HA 0.040 4.667 4.640 -0.021 0.000 0.244 332 D C 0.738 177.038 176.300 0.001 0.000 1.251 332 D CA 0.049 54.059 54.000 0.017 0.000 0.961 332 D CB 1.087 41.900 40.800 0.021 0.000 1.116 332 D HN 0.790 nan 8.370 nan 0.000 0.484 333 E N -0.554 119.637 120.200 -0.014 0.000 2.418 333 E HA -0.137 4.200 4.350 -0.021 0.000 0.197 333 E C 0.399 176.980 176.600 -0.031 0.000 1.026 333 E CA 0.477 56.856 56.400 -0.035 0.000 0.862 333 E CB 0.220 29.896 29.700 -0.040 0.000 0.799 333 E HN 0.378 nan 8.360 nan 0.000 0.518 334 D N -1.703 118.691 120.400 -0.009 0.000 2.350 334 D HA 0.045 4.672 4.640 -0.021 0.000 0.213 334 D C 1.286 177.596 176.300 0.017 0.000 1.031 334 D CA 0.788 54.787 54.000 -0.001 0.000 0.861 334 D CB 0.400 41.203 40.800 0.005 0.000 0.926 334 D HN 0.210 nan 8.370 nan 0.000 0.520 335 G N 0.532 109.351 108.800 0.032 0.000 2.194 335 G HA2 -0.280 3.667 3.960 -0.021 0.000 0.236 335 G HA3 -0.280 3.667 3.960 -0.021 0.000 0.236 335 G C 0.179 175.158 174.900 0.132 0.000 0.987 335 G CA 0.046 45.195 45.100 0.083 0.000 0.635 335 G HN 0.550 nan 8.290 nan 0.000 0.520 336 K N 1.567 122.020 120.400 0.088 0.000 2.349 336 K HA 0.318 4.626 4.320 -0.021 0.000 0.288 336 K C 0.545 177.213 176.600 0.113 0.000 1.058 336 K CA -0.260 56.081 56.287 0.091 0.000 0.953 336 K CB 0.400 32.932 32.500 0.054 0.000 0.997 336 K HN 0.423 nan 8.250 nan 0.000 0.477 337 E N 4.813 125.105 120.200 0.154 0.000 2.452 337 E HA -0.019 4.319 4.350 -0.021 0.000 0.261 337 E C -0.821 175.848 176.600 0.115 0.000 0.987 337 E CA -0.099 56.401 56.400 0.167 0.000 0.926 337 E CB 0.533 30.354 29.700 0.201 0.000 0.934 337 E HN 0.465 nan 8.360 nan 0.000 0.452 338 L N 3.010 124.300 121.223 0.111 0.000 2.334 338 L HA 0.305 4.632 4.340 -0.021 0.000 0.275 338 L C 0.563 177.487 176.870 0.089 0.000 1.036 338 L CA -0.803 54.086 54.840 0.082 0.000 0.807 338 L CB 1.788 43.884 42.059 0.062 0.000 1.231 338 L HN 0.476 nan 8.230 nan 0.000 0.438 339 S N 0.368 116.109 115.700 0.068 0.000 2.614 339 S HA 0.087 4.544 4.470 -0.021 0.000 0.265 339 S C 0.185 174.818 174.600 0.055 0.000 1.303 339 S CA -0.435 57.803 58.200 0.064 0.000 1.000 339 S CB 1.183 64.413 63.200 0.049 0.000 0.935 339 S HN 0.665 nan 8.310 nan 0.000 0.551 340 S N 0.910 116.641 115.700 0.052 0.000 2.810 340 S HA 0.235 4.692 4.470 -0.021 0.000 0.329 340 S C 1.362 175.981 174.600 0.031 0.000 1.231 340 S CA 1.175 59.400 58.200 0.042 0.000 1.042 340 S CB -0.884 62.339 63.200 0.039 0.000 0.756 340 S HN 1.379 nan 8.310 nan 0.000 0.504 341 G N 3.819 112.634 108.800 0.026 0.000 2.308 341 G HA2 -0.212 3.735 3.960 -0.021 0.000 0.221 341 G HA3 -0.212 3.735 3.960 -0.021 0.000 0.221 341 G C -0.133 174.774 174.900 0.012 0.000 1.032 341 G CA 0.168 45.277 45.100 0.016 0.000 0.623 341 G HN 0.749 nan 8.290 nan 0.000 0.506 342 E N 1.250 121.461 120.200 0.018 0.000 2.404 342 E HA 0.438 4.776 4.350 -0.021 0.000 0.261 342 E C 0.380 176.987 176.600 0.011 0.000 1.074 342 E CA 0.233 56.642 56.400 0.015 0.000 0.917 342 E CB 0.451 30.164 29.700 0.021 0.000 0.965 342 E HN 0.430 nan 8.360 nan 0.000 0.433 343 Q N 0.797 120.598 119.800 0.002 0.000 2.241 343 Q HA 0.547 4.874 4.340 -0.021 0.000 0.254 343 Q C -0.213 175.784 176.000 -0.005 0.000 0.917 343 Q CA -0.457 55.342 55.803 -0.007 0.000 0.919 343 Q CB 1.951 30.678 28.738 -0.018 0.000 1.237 343 Q HN 0.695 nan 8.270 nan 0.000 0.434 344 G N 1.214 110.011 108.800 -0.005 0.000 2.561 344 G HA2 0.151 4.098 3.960 -0.021 0.000 0.310 344 G HA3 0.151 4.098 3.960 -0.021 0.000 0.310 344 G C -1.615 173.282 174.900 -0.005 0.000 1.292 344 G CA -0.745 44.353 45.100 -0.004 0.000 0.811 344 G HN 0.575 nan 8.290 nan 0.000 0.482 345 E N 0.145 120.344 120.200 -0.002 0.000 2.257 345 E HA 0.319 4.656 4.350 -0.021 0.000 0.278 345 E C 0.104 176.721 176.600 0.027 0.000 1.049 345 E CA -0.428 55.975 56.400 0.006 0.000 0.876 345 E CB 0.350 30.050 29.700 -0.000 0.000 1.035 345 E HN 0.302 nan 8.360 nan 0.000 0.419 346 I N 5.136 125.735 120.570 0.048 0.000 2.618 346 I HA 0.001 4.159 4.170 -0.021 0.000 0.284 346 I C -0.047 176.106 176.117 0.059 0.000 1.146 346 I CA 0.068 61.412 61.300 0.074 0.000 1.425 346 I CB 0.319 38.401 38.000 0.137 0.000 1.383 346 I HN 0.491 nan 8.210 nan 0.000 0.562 347 I N 7.469 128.058 120.570 0.032 0.000 2.466 347 I HA 0.347 4.505 4.170 -0.021 0.000 0.289 347 I C -0.341 175.783 176.117 0.012 0.000 1.026 347 I CA -0.634 60.651 61.300 -0.025 0.000 1.078 347 I CB 1.739 39.643 38.000 -0.159 0.000 1.249 347 I HN 0.178 nan 8.210 nan 0.000 0.429 348 V N 6.880 126.810 119.914 0.028 0.000 2.555 348 V HA 0.844 4.951 4.120 -0.021 0.000 0.302 348 V C -0.133 175.974 176.094 0.020 0.000 1.038 348 V CA -0.008 62.313 62.300 0.037 0.000 0.887 348 V CB 2.082 33.944 31.823 0.065 0.000 0.991 348 V HN 0.991 nan 8.190 nan 0.000 0.434 349 T N 2.595 117.163 114.554 0.024 0.000 2.887 349 T HA 0.973 5.310 4.350 -0.021 0.000 0.292 349 T C 0.006 174.715 174.700 0.014 0.000 1.087 349 T CA 0.079 62.200 62.100 0.036 0.000 1.009 349 T CB 1.504 70.454 68.868 0.138 0.000 1.203 349 T HN 2.376 nan 8.240 nan 0.000 0.518 350 G N 1.372 110.179 108.800 0.012 0.000 2.422 350 G HA2 0.106 4.053 3.960 -0.021 0.000 0.607 350 G HA3 0.106 4.053 3.960 -0.021 0.000 0.607 350 G C -2.422 172.469 174.900 -0.014 0.000 1.270 350 G CA -0.207 44.891 45.100 -0.003 0.000 0.992 350 G HN 0.729 nan 8.290 nan 0.000 0.499 351 P HA 0.187 nan 4.420 nan 0.000 0.237 351 P C 1.285 178.569 177.300 -0.027 0.000 1.178 351 P CA 1.698 64.785 63.100 -0.022 0.000 0.766 351 P CB 0.186 31.877 31.700 -0.015 0.000 0.876 352 A N -0.315 122.487 122.820 -0.030 0.000 2.238 352 A HA 0.185 4.492 4.320 -0.021 0.000 0.210 352 A C 0.963 178.515 177.584 -0.054 0.000 1.179 352 A CA 0.038 52.054 52.037 -0.035 0.000 0.827 352 A CB -0.422 18.563 19.000 -0.024 0.000 0.856 352 A HN 0.021 nan 8.150 nan 0.000 0.488 353 V N 1.656 121.549 119.914 -0.035 0.000 2.529 353 V HA 0.147 4.254 4.120 -0.021 0.000 0.292 353 V C 1.109 177.171 176.094 -0.054 0.000 1.028 353 V CA 0.059 62.355 62.300 -0.007 0.000 1.074 353 V CB 0.781 32.643 31.823 0.065 0.000 0.958 353 V HN 0.467 nan 8.190 nan 0.000 0.481 354 S N 3.964 119.608 115.700 -0.092 0.000 2.566 354 S HA 0.024 4.481 4.470 -0.021 0.000 0.280 354 S C 1.321 175.677 174.600 -0.406 0.000 1.343 354 S CA 0.108 58.162 58.200 -0.244 0.000 1.036 354 S CB 0.396 63.419 63.200 -0.294 0.000 0.866 354 S HN 0.923 nan 8.310 nan 0.000 0.526 355 K N 2.692 122.846 120.400 -0.409 0.000 2.504 355 K HA 0.336 4.643 4.320 -0.021 0.000 0.195 355 K C 0.970 177.156 176.600 -0.690 0.000 1.036 355 K CA 0.470 56.499 56.287 -0.430 0.000 0.984 355 K CB -0.516 31.825 32.500 -0.265 0.000 0.788 355 K HN 0.881 nan 8.250 nan 0.000 0.488 356 G N -0.046 108.181 108.800 -0.955 0.000 2.315 356 G HA2 -0.063 3.885 3.960 -0.021 0.000 0.296 356 G HA3 -0.063 3.885 3.960 -0.021 0.000 0.296 356 G C -1.839 172.688 174.900 -0.621 0.000 1.289 356 G CA -0.946 43.455 45.100 -1.166 0.000 0.996 356 G HN 0.098 nan 8.290 nan 0.000 0.487 357 Y N -0.187 120.009 120.300 -0.174 0.000 2.320 357 Y HA 0.585 5.123 4.550 -0.021 0.000 0.334 357 Y C 0.865 176.712 175.900 -0.088 0.000 1.055 357 Y CA -0.876 57.172 58.100 -0.086 0.000 1.143 357 Y CB 1.550 40.028 38.460 0.029 0.000 1.193 357 Y HN 0.587 nan 8.280 nan 0.000 0.477 358 L N 5.785 127.034 121.223 0.044 0.000 2.584 358 L HA 0.049 4.376 4.340 -0.021 0.000 0.272 358 L C 0.286 177.207 176.870 0.084 0.000 1.195 358 L CA 0.217 55.072 54.840 0.025 0.000 0.920 358 L CB -0.583 41.484 42.059 0.013 0.000 1.173 358 L HN 0.782 nan 8.230 nan 0.000 0.489 359 N N 2.645 121.385 118.700 0.067 0.000 2.747 359 N HA -0.261 4.466 4.740 -0.021 0.000 0.249 359 N C -0.470 175.097 175.510 0.094 0.000 1.107 359 N CA 1.041 54.136 53.050 0.076 0.000 0.707 359 N CB -1.453 37.085 38.487 0.085 0.000 1.054 359 N HN 0.747 nan 8.380 nan 0.000 0.555 360 N N -0.316 118.453 118.700 0.115 0.000 2.716 360 N HA 0.220 4.947 4.740 -0.021 0.000 0.245 360 N C -1.942 173.665 175.510 0.162 0.000 1.495 360 N CA -1.379 51.751 53.050 0.134 0.000 0.759 360 N CB 1.033 39.603 38.487 0.138 0.000 1.261 360 N HN -0.088 nan 8.380 nan 0.000 0.515 361 P HA -0.042 nan 4.420 nan 0.000 0.221 361 P C 0.699 178.081 177.300 0.136 0.000 1.150 361 P CA 0.919 64.086 63.100 0.113 0.000 0.800 361 P CB 0.707 32.451 31.700 0.073 0.000 0.787 362 E N 0.975 121.248 120.200 0.122 0.000 2.051 362 E HA -0.148 4.189 4.350 -0.021 0.000 0.192 362 E C 1.910 178.605 176.600 0.159 0.000 0.991 362 E CA 1.148 57.617 56.400 0.115 0.000 0.799 362 E CB -0.638 29.111 29.700 0.081 0.000 0.748 362 E HN 0.285 nan 8.360 nan 0.000 0.449 363 K N 0.350 120.868 120.400 0.197 0.000 2.217 363 K HA 0.037 4.344 4.320 -0.021 0.000 0.202 363 K C 2.171 179.082 176.600 0.519 0.000 1.051 363 K CA 0.751 57.203 56.287 0.276 0.000 0.952 363 K CB -0.392 32.195 32.500 0.145 0.000 0.736 363 K HN 0.119 nan 8.250 nan 0.000 0.453 364 T N 1.387 116.247 114.554 0.511 0.000 2.737 364 T HA -0.099 4.238 4.350 -0.021 0.000 0.265 364 T C 1.967 176.923 174.700 0.427 0.000 1.038 364 T CA 1.457 63.847 62.100 0.483 0.000 1.144 364 T CB -0.150 68.832 68.868 0.191 0.000 0.866 364 T HN 0.296 nan 8.240 nan 0.000 0.434 365 A N 1.519 124.506 122.820 0.279 0.000 1.933 365 A HA -0.135 4.173 4.320 -0.021 0.000 0.218 365 A C 2.178 179.896 177.584 0.222 0.000 1.175 365 A CA 1.588 53.759 52.037 0.223 0.000 0.628 365 A CB -0.507 18.583 19.000 0.149 0.000 0.814 365 A HN 0.567 nan 8.150 nan 0.000 0.444 366 E N -0.725 119.598 120.200 0.205 0.000 2.106 366 E HA -0.052 4.286 4.350 -0.021 0.000 0.192 366 E C 2.028 178.723 176.600 0.158 0.000 0.984 366 E CA 1.038 57.521 56.400 0.138 0.000 0.806 366 E CB -0.149 29.613 29.700 0.103 0.000 0.750 366 E HN 0.628 nan 8.360 nan 0.000 0.458 367 A N 0.047 123.021 122.820 0.256 0.000 2.108 367 A HA 0.178 4.486 4.320 -0.021 0.000 0.206 367 A C 0.327 177.937 177.584 0.044 0.000 1.212 367 A CA -0.159 51.958 52.037 0.132 0.000 0.843 367 A CB 0.337 19.417 19.000 0.135 0.000 0.902 367 A HN 0.034 nan 8.150 nan 0.000 0.477 368 F N 0.644 120.802 119.950 0.346 0.000 2.420 368 F HA 0.595 5.110 4.527 -0.021 0.000 0.342 368 F C -0.134 175.885 175.800 0.365 0.000 1.113 368 F CA -0.967 57.219 58.000 0.310 0.000 1.059 368 F CB 1.092 40.166 39.000 0.124 0.000 1.128 368 F HN 0.306 nan 8.300 nan 0.000 0.475 369 F N -1.238 118.810 119.950 0.164 0.000 2.789 369 F HA 0.758 5.274 4.527 -0.020 0.000 0.319 369 F C -1.228 174.634 175.800 0.103 0.000 1.168 369 F CA -1.159 56.909 58.000 0.113 0.000 0.934 369 F CB 1.319 40.365 39.000 0.077 0.000 1.375 369 F HN 0.116 nan 8.300 nan 0.000 0.480 370 T N 2.052 116.563 114.554 -0.071 0.000 2.771 370 T HA 0.490 4.827 4.350 -0.021 0.000 0.281 370 T C -1.661 172.956 174.700 -0.139 0.000 0.982 370 T CA -0.144 61.867 62.100 -0.148 0.000 0.978 370 T CB 0.959 69.823 68.868 -0.007 0.000 0.930 370 T HN 0.531 nan 8.240 nan 0.000 0.447 371 F N 3.323 123.024 119.950 -0.415 0.000 2.477 371 F HA 0.400 4.914 4.527 -0.021 0.000 0.335 371 F C 0.490 176.182 175.800 -0.180 0.000 1.130 371 F CA -1.242 56.591 58.000 -0.278 0.000 0.948 371 F CB 1.003 39.765 39.000 -0.397 0.000 1.154 371 F HN 0.602 nan 8.300 nan 0.000 0.439 372 K N 4.581 124.675 120.400 -0.510 0.000 3.213 372 K HA -0.226 4.081 4.320 -0.021 0.000 0.266 372 K C 1.009 177.516 176.600 -0.154 0.000 0.911 372 K CA 0.858 56.935 56.287 -0.350 0.000 0.684 372 K CB -1.642 30.613 32.500 -0.408 0.000 1.402 372 K HN 1.281 nan 8.250 nan 0.000 0.465 373 G N -0.621 108.115 108.800 -0.107 0.000 2.196 373 G HA2 -0.336 3.612 3.960 -0.021 0.000 0.268 373 G HA3 -0.336 3.612 3.960 -0.021 0.000 0.268 373 G C -0.138 174.737 174.900 -0.041 0.000 0.975 373 G CA 0.578 45.642 45.100 -0.060 0.000 0.648 373 G HN 0.358 nan 8.290 nan 0.000 0.538 374 Q N 0.681 120.459 119.800 -0.037 0.000 2.271 374 Q HA 0.420 4.747 4.340 -0.021 0.000 0.258 374 Q C -2.315 173.652 176.000 -0.055 0.000 0.936 374 Q CA -2.251 53.544 55.803 -0.014 0.000 0.909 374 Q CB 1.930 30.693 28.738 0.043 0.000 1.253 374 Q HN 0.294 nan 8.270 nan 0.000 0.440 375 P HA 0.114 nan 4.420 nan 0.000 0.264 375 P C -1.168 176.076 177.300 -0.093 0.000 1.193 375 P CA 0.211 63.277 63.100 -0.056 0.000 0.763 375 P CB 0.685 32.377 31.700 -0.014 0.000 0.810 376 A N 3.650 126.328 122.820 -0.238 0.000 2.469 376 A HA 0.679 4.987 4.320 -0.021 0.000 0.299 376 A C -1.896 175.584 177.584 -0.174 0.000 1.098 376 A CA -0.617 51.206 52.037 -0.356 0.000 0.737 376 A CB 1.577 20.044 19.000 -0.889 0.000 1.312 376 A HN 0.508 nan 8.150 nan 0.000 0.414 377 Y N 1.274 121.437 120.300 -0.228 0.000 2.406 377 Y HA 0.454 4.991 4.550 -0.020 0.000 0.340 377 Y C -0.463 175.368 175.900 -0.114 0.000 0.975 377 Y CA -0.770 57.165 58.100 -0.274 0.000 1.056 377 Y CB 1.273 39.508 38.460 -0.374 0.000 1.210 377 Y HN 0.738 nan 8.280 nan 0.000 0.448 378 H N 4.990 123.682 119.070 -0.630 0.000 3.017 378 H HA 0.056 4.600 4.556 -0.020 0.000 0.276 378 H C 1.179 175.912 175.328 -0.992 0.000 1.062 378 H CA 1.116 56.789 56.048 -0.626 0.000 1.486 378 H CB 0.923 30.386 29.762 -0.498 0.000 1.507 378 H HN 0.886 nan 8.280 nan 0.000 0.508 379 T N -0.211 114.143 114.554 -0.333 0.000 2.951 379 T HA -0.027 4.311 4.350 -0.021 0.000 0.268 379 T C 1.772 176.459 174.700 -0.021 0.000 1.073 379 T CA 0.643 62.693 62.100 -0.083 0.000 1.134 379 T CB 0.051 69.032 68.868 0.190 0.000 0.884 379 T HN 0.782 nan 8.240 nan 0.000 0.479 380 G N 1.480 110.243 108.800 -0.061 0.000 2.162 380 G HA2 -0.199 3.749 3.960 -0.021 0.000 0.260 380 G HA3 -0.199 3.749 3.960 -0.021 0.000 0.260 380 G C -0.411 174.500 174.900 0.020 0.000 0.976 380 G CA 0.188 45.262 45.100 -0.043 0.000 0.655 380 G HN 0.609 nan 8.290 nan 0.000 0.533 381 D N 0.468 120.927 120.400 0.098 0.000 2.168 381 D HA 0.504 5.132 4.640 -0.021 0.000 0.246 381 D C 0.744 177.072 176.300 0.046 0.000 1.050 381 D CA -0.416 53.674 54.000 0.151 0.000 0.857 381 D CB 1.314 42.337 40.800 0.370 0.000 1.169 381 D HN 0.050 nan 8.370 nan 0.000 0.453 382 I N 1.476 122.018 120.570 -0.047 0.000 2.428 382 I HA 0.526 4.684 4.170 -0.021 0.000 0.289 382 I C 1.128 177.172 176.117 -0.122 0.000 1.019 382 I CA -0.084 61.166 61.300 -0.083 0.000 1.351 382 I CB 0.828 38.760 38.000 -0.114 0.000 1.412 382 I HN 0.458 nan 8.210 nan 0.000 0.513 383 G N 4.140 112.901 108.800 -0.065 0.000 2.578 383 G HA2 0.663 4.610 3.960 -0.021 0.000 0.302 383 G HA3 0.663 4.610 3.960 -0.021 0.000 0.302 383 G C -1.350 173.534 174.900 -0.027 0.000 1.243 383 G CA -0.027 45.036 45.100 -0.062 0.000 0.843 383 G HN 0.743 nan 8.290 nan 0.000 0.486 384 S N -1.665 114.026 115.700 -0.015 0.000 2.615 384 S HA 0.752 5.210 4.470 -0.021 0.000 0.269 384 S C -1.578 173.025 174.600 0.006 0.000 1.161 384 S CA -0.764 57.436 58.200 0.000 0.000 0.817 384 S CB 1.621 64.820 63.200 -0.003 0.000 1.131 384 S HN 0.774 nan 8.310 nan 0.000 0.467 385 L N 1.780 123.013 121.223 0.017 0.000 2.322 385 L HA 0.546 4.874 4.340 -0.021 0.000 0.281 385 L C 0.283 177.167 176.870 0.023 0.000 1.014 385 L CA -0.469 54.383 54.840 0.020 0.000 0.815 385 L CB 2.166 44.242 42.059 0.028 0.000 1.247 385 L HN 0.876 nan 8.230 nan 0.000 0.421 386 T N 0.820 115.388 114.554 0.023 0.000 2.701 386 T HA -0.046 4.292 4.350 -0.021 0.000 0.303 386 T C 1.187 175.911 174.700 0.040 0.000 1.030 386 T CA -0.306 61.811 62.100 0.028 0.000 1.010 386 T CB 0.861 69.746 68.868 0.030 0.000 1.007 386 T HN 0.759 nan 8.240 nan 0.000 0.532 387 E N 0.310 120.534 120.200 0.041 0.000 2.106 387 E HA -0.200 4.137 4.350 -0.021 0.000 0.192 387 E C 0.970 177.609 176.600 0.065 0.000 0.984 387 E CA 1.171 57.600 56.400 0.048 0.000 0.806 387 E CB -0.097 29.627 29.700 0.040 0.000 0.750 387 E HN 0.460 nan 8.360 nan 0.000 0.458 388 D N 0.863 121.310 120.400 0.078 0.000 2.384 388 D HA -0.126 4.501 4.640 -0.021 0.000 0.222 388 D C 0.088 176.490 176.300 0.170 0.000 0.976 388 D CA 0.754 54.827 54.000 0.122 0.000 0.915 388 D CB -0.465 40.413 40.800 0.130 0.000 0.896 388 D HN 0.250 nan 8.370 nan 0.000 0.523 389 N N -0.605 118.169 118.700 0.123 0.000 2.814 389 N HA -0.182 4.546 4.740 -0.021 0.000 0.247 389 N C -1.349 174.242 175.510 0.135 0.000 1.089 389 N CA 0.263 53.394 53.050 0.134 0.000 0.682 389 N CB -1.276 37.307 38.487 0.160 0.000 0.970 389 N HN 0.189 nan 8.380 nan 0.000 0.554 390 I N 0.709 121.300 120.570 0.034 0.000 2.418 390 I HA 0.294 4.452 4.170 -0.021 0.000 0.287 390 I C 0.028 176.122 176.117 -0.038 0.000 1.008 390 I CA -1.065 60.187 61.300 -0.081 0.000 1.104 390 I CB 1.331 39.244 38.000 -0.145 0.000 1.264 390 I HN 0.019 nan 8.210 nan 0.000 0.438 391 L N 7.765 128.961 121.223 -0.044 0.000 2.416 391 L HA 0.384 4.712 4.340 -0.021 0.000 0.272 391 L C -0.694 176.157 176.870 -0.031 0.000 1.161 391 L CA 0.494 55.317 54.840 -0.028 0.000 0.845 391 L CB 0.465 42.511 42.059 -0.022 0.000 1.119 391 L HN 0.404 nan 8.230 nan 0.000 0.464 392 L N 4.825 126.040 121.223 -0.014 0.000 2.362 392 L HA 0.389 4.716 4.340 -0.021 0.000 0.271 392 L C -1.251 175.635 176.870 0.027 0.000 1.002 392 L CA -0.914 53.935 54.840 0.014 0.000 0.818 392 L CB 1.654 43.724 42.059 0.018 0.000 1.298 392 L HN 0.440 nan 8.230 nan 0.000 0.420 393 Y N 0.455 120.693 120.300 -0.104 0.000 2.328 393 Y HA 0.517 5.054 4.550 -0.020 0.000 0.337 393 Y C 0.647 176.517 175.900 -0.050 0.000 1.008 393 Y CA -0.409 57.615 58.100 -0.126 0.000 1.129 393 Y CB 1.938 40.311 38.460 -0.145 0.000 1.185 393 Y HN 0.619 nan 8.280 nan 0.000 0.476 394 G N 2.502 110.977 108.800 -0.543 0.000 2.599 394 G HA2 0.455 4.403 3.960 -0.021 0.000 0.210 394 G HA3 0.455 4.403 3.960 -0.021 0.000 0.210 394 G C 0.285 174.792 174.900 -0.655 0.000 1.177 394 G CA 0.423 45.262 45.100 -0.434 0.000 0.835 394 G HN 1.242 nan 8.290 nan 0.000 0.575 395 G N -1.068 107.184 108.800 -0.913 0.000 2.352 395 G HA2 0.322 4.269 3.960 -0.021 0.000 0.283 395 G HA3 0.322 4.269 3.960 -0.021 0.000 0.283 395 G C -1.465 173.315 174.900 -0.200 0.000 1.308 395 G CA -1.013 43.695 45.100 -0.654 0.000 0.892 395 G HN 0.269 nan 8.290 nan 0.000 0.504 396 R N 0.062 120.583 120.500 0.035 0.000 2.491 396 R HA 0.288 4.615 4.340 -0.021 0.000 0.283 396 R C 1.510 177.728 176.300 -0.136 0.000 1.072 396 R CA -0.660 55.395 56.100 -0.075 0.000 1.048 396 R CB 0.838 30.912 30.300 -0.376 0.000 0.983 396 R HN 0.474 nan 8.270 nan 0.000 0.450 397 L N 2.372 123.516 121.223 -0.133 0.000 2.043 397 L HA -0.229 4.098 4.340 -0.021 0.000 0.212 397 L C 1.315 178.098 176.870 -0.144 0.000 1.075 397 L CA 1.903 56.674 54.840 -0.115 0.000 0.752 397 L CB -0.272 41.722 42.059 -0.108 0.000 0.891 397 L HN 0.562 nan 8.230 nan 0.000 0.432 398 D N -1.047 119.172 120.400 -0.301 0.000 2.315 398 D HA -0.198 4.430 4.640 -0.021 0.000 0.211 398 D C 1.033 177.261 176.300 -0.119 0.000 0.977 398 D CA 1.253 55.033 54.000 -0.366 0.000 0.894 398 D CB -0.004 40.347 40.800 -0.747 0.000 0.910 398 D HN 0.374 nan 8.370 nan 0.000 0.490 399 F N -0.472 119.503 119.950 0.041 0.000 2.781 399 F HA 0.185 4.699 4.527 -0.023 0.000 0.322 399 F C 0.833 176.641 175.800 0.012 0.000 1.108 399 F CA -0.782 57.241 58.000 0.039 0.000 1.179 399 F CB -0.208 38.817 39.000 0.042 0.000 1.072 399 F HN -0.232 nan 8.300 nan 0.000 0.545 400 Q N 2.008 121.886 119.800 0.131 0.000 2.441 400 Q HA 0.459 4.786 4.340 -0.021 0.000 0.234 400 Q C 0.733 176.770 176.000 0.062 0.000 1.078 400 Q CA 0.068 55.909 55.803 0.064 0.000 0.907 400 Q CB 0.902 29.646 28.738 0.009 0.000 1.269 400 Q HN 0.471 nan 8.270 nan 0.000 0.502 401 I N 1.273 121.883 120.570 0.067 0.000 3.968 401 I HA 0.138 4.296 4.170 -0.021 0.000 0.328 401 I C 1.205 177.335 176.117 0.022 0.000 1.290 401 I CA 0.828 62.163 61.300 0.058 0.000 1.163 401 I CB -1.350 36.688 38.000 0.062 0.000 1.024 401 I HN 0.746 nan 8.210 nan 0.000 0.413 409 E N 4.096 124.312 120.200 0.027 0.000 2.227 409 E HA 0.546 4.883 4.350 -0.021 0.000 0.282 409 E C 0.470 177.095 176.600 0.042 0.000 1.015 409 E CA -0.365 56.057 56.400 0.036 0.000 0.823 409 E CB 2.147 31.843 29.700 -0.006 0.000 1.081 409 E HN 0.828 nan 8.360 nan 0.000 0.396 410 L N 1.653 122.913 121.223 0.062 0.000 2.089 410 L HA -0.287 4.040 4.340 -0.021 0.000 0.213 410 L C 2.064 178.942 176.870 0.014 0.000 1.079 410 L CA 1.704 56.556 54.840 0.020 0.000 0.758 410 L CB -0.544 41.499 42.059 -0.027 0.000 0.891 410 L HN 0.557 nan 8.230 nan 0.000 0.433 411 E N -0.236 119.989 120.200 0.041 0.000 2.110 411 E HA -0.225 4.113 4.350 -0.021 0.000 0.193 411 E C 1.922 178.538 176.600 0.026 0.000 0.988 411 E CA 1.157 57.583 56.400 0.044 0.000 0.804 411 E CB -0.073 29.662 29.700 0.059 0.000 0.745 411 E HN 0.355 nan 8.360 nan 0.000 0.458 412 D N -0.511 119.897 120.400 0.013 0.000 2.117 412 D HA -0.100 4.527 4.640 -0.021 0.000 0.198 412 D C 1.893 178.208 176.300 0.024 0.000 0.982 412 D CA 0.693 54.703 54.000 0.017 0.000 0.828 412 D CB 0.147 40.956 40.800 0.014 0.000 0.967 412 D HN 0.010 nan 8.370 nan 0.000 0.464 413 V N 0.696 120.622 119.914 0.020 0.000 2.287 413 V HA -0.243 3.864 4.120 -0.021 0.000 0.248 413 V C 2.608 178.705 176.094 0.005 0.000 1.053 413 V CA 1.751 64.060 62.300 0.015 0.000 1.027 413 V CB -0.698 31.132 31.823 0.011 0.000 0.646 413 V HN 0.138 nan 8.190 nan 0.000 0.447 414 S N -0.417 115.279 115.700 -0.006 0.000 2.365 414 S HA -0.273 4.184 4.470 -0.021 0.000 0.225 414 S C 1.987 176.582 174.600 -0.008 0.000 1.039 414 S CA 1.570 59.757 58.200 -0.021 0.000 1.033 414 S CB -0.359 62.831 63.200 -0.017 0.000 0.887 414 S HN 0.588 nan 8.310 nan 0.000 0.447 415 Q N 0.808 120.617 119.800 0.014 0.000 2.187 415 Q HA 0.084 4.412 4.340 -0.021 0.000 0.199 415 Q C 2.240 178.258 176.000 0.031 0.000 0.957 415 Q CA 0.715 56.530 55.803 0.019 0.000 0.857 415 Q CB -0.434 28.322 28.738 0.030 0.000 0.929 415 Q HN 0.623 nan 8.270 nan 0.000 0.453 416 Q N 0.282 120.115 119.800 0.056 0.000 2.124 416 Q HA -0.069 4.258 4.340 -0.021 0.000 0.202 416 Q C 2.229 178.326 176.000 0.161 0.000 0.977 416 Q CA 0.872 56.758 55.803 0.138 0.000 0.850 416 Q CB -0.051 28.767 28.738 0.133 0.000 0.901 416 Q HN 0.386 nan 8.270 nan 0.000 0.429 417 L N 0.839 122.093 121.223 0.052 0.000 2.072 417 L HA -0.135 4.192 4.340 -0.021 0.000 0.205 417 L C 1.844 178.712 176.870 -0.004 0.000 1.079 417 L CA 0.596 55.435 54.840 -0.001 0.000 0.752 417 L CB -0.448 41.548 42.059 -0.104 0.000 0.906 417 L HN 0.177 nan 8.230 nan 0.000 0.436 418 N N 0.103 118.796 118.700 -0.011 0.000 2.430 418 N HA -0.238 4.489 4.740 -0.021 0.000 0.186 418 N C 1.764 177.279 175.510 0.008 0.000 1.032 418 N CA 0.971 54.012 53.050 -0.015 0.000 0.893 418 N CB -0.157 38.318 38.487 -0.020 0.000 0.957 418 N HN 0.370 nan 8.380 nan 0.000 0.442 419 Q N 0.358 120.183 119.800 0.042 0.000 2.369 419 Q HA 0.062 4.390 4.340 -0.021 0.000 0.206 419 Q C 0.229 176.283 176.000 0.091 0.000 0.963 419 Q CA 0.121 55.951 55.803 0.044 0.000 0.894 419 Q CB 0.029 28.763 28.738 -0.007 0.000 0.965 419 Q HN 0.163 nan 8.270 nan 0.000 0.475 420 S N 0.514 116.268 115.700 0.091 0.000 2.537 420 S HA 0.049 4.507 4.470 -0.021 0.000 0.286 420 S C -1.915 172.715 174.600 0.050 0.000 1.299 420 S CA -1.235 57.010 58.200 0.075 0.000 1.067 420 S CB 0.672 63.898 63.200 0.044 0.000 0.864 420 S HN 0.073 nan 8.310 nan 0.000 0.494 421 P HA 0.070 nan 4.420 nan 0.000 0.239 421 P C 0.652 177.977 177.300 0.042 0.000 1.184 421 P CA 0.920 64.046 63.100 0.043 0.000 0.760 421 P CB 0.092 31.821 31.700 0.048 0.000 0.884 422 M N -2.297 117.330 119.600 0.046 0.000 2.491 422 M HA 0.077 4.544 4.480 -0.021 0.000 0.259 422 M C 0.018 176.336 176.300 0.031 0.000 1.163 422 M CA 0.291 55.621 55.300 0.050 0.000 1.109 422 M CB 0.727 33.366 32.600 0.065 0.000 1.353 422 M HN -0.352 nan 8.290 nan 0.000 0.500 423 V N 0.812 120.733 119.914 0.011 0.000 2.432 423 V HA 0.290 4.398 4.120 -0.021 0.000 0.275 423 V C 0.922 177.005 176.094 -0.018 0.000 1.043 423 V CA -0.188 62.103 62.300 -0.015 0.000 0.925 423 V CB 1.067 32.860 31.823 -0.050 0.000 0.985 423 V HN 0.327 nan 8.190 nan 0.000 0.466 424 A N 4.324 127.131 122.820 -0.021 0.000 1.861 424 A HA 0.254 4.561 4.320 -0.021 0.000 0.212 424 A C 1.054 178.612 177.584 -0.044 0.000 1.199 424 A CA 1.156 53.175 52.037 -0.030 0.000 0.613 424 A CB -0.007 18.977 19.000 -0.027 0.000 0.846 424 A HN 1.081 nan 8.150 nan 0.000 0.446 425 S N -2.847 112.822 115.700 -0.051 0.000 2.550 425 S HA 0.736 5.194 4.470 -0.021 0.000 0.270 425 S C -0.766 173.784 174.600 -0.083 0.000 1.145 425 S CA -0.086 58.077 58.200 -0.061 0.000 0.852 425 S CB 1.309 64.475 63.200 -0.056 0.000 1.119 425 S HN 1.547 nan 8.310 nan 0.000 0.465 426 A N 0.688 123.453 122.820 -0.093 0.000 2.454 426 A HA 0.925 5.232 4.320 -0.021 0.000 0.302 426 A C -0.788 176.748 177.584 -0.080 0.000 1.079 426 A CA -0.617 51.344 52.037 -0.126 0.000 0.731 426 A CB 1.805 20.692 19.000 -0.188 0.000 1.299 426 A HN 2.122 nan 8.150 nan 0.000 0.413 427 V N 1.041 120.921 119.914 -0.056 0.000 2.567 427 V HA 0.731 4.839 4.120 -0.021 0.000 0.298 427 V C -0.042 176.044 176.094 -0.014 0.000 1.047 427 V CA 0.029 62.308 62.300 -0.034 0.000 0.880 427 V CB 1.033 32.828 31.823 -0.047 0.000 1.009 427 V HN 1.949 nan 8.190 nan 0.000 0.429 428 A N 6.514 129.304 122.820 -0.049 0.000 2.454 428 A HA 0.719 5.026 4.320 -0.021 0.000 0.260 428 A C 0.054 177.597 177.584 -0.068 0.000 1.106 428 A CA 0.384 52.391 52.037 -0.049 0.000 0.780 428 A CB 0.436 19.413 19.000 -0.039 0.000 1.044 428 A HN 2.135 nan 8.150 nan 0.000 0.498 429 V N 0.491 120.369 119.914 -0.060 0.000 2.962 429 V HA 0.888 4.995 4.120 -0.021 0.000 0.313 429 V C -3.093 172.932 176.094 -0.115 0.000 1.099 429 V CA -2.385 59.870 62.300 -0.075 0.000 0.971 429 V CB 1.982 33.818 31.823 0.021 0.000 1.028 429 V HN 0.670 nan 8.190 nan 0.000 0.430 430 P HA 0.610 nan 4.420 nan 0.000 0.287 430 P C -1.379 175.728 177.300 -0.322 0.000 1.290 430 P CA -0.782 62.146 63.100 -0.287 0.000 0.889 430 P CB 1.300 32.729 31.700 -0.451 0.000 1.190 431 R N 1.254 121.573 120.500 -0.302 0.000 2.460 431 R HA 0.487 4.814 4.340 -0.021 0.000 0.303 431 R C -0.927 175.223 176.300 -0.249 0.000 0.968 431 R CA -0.525 55.453 56.100 -0.204 0.000 0.889 431 R CB 0.584 30.830 30.300 -0.091 0.000 1.123 431 R HN 0.517 nan 8.270 nan 0.000 0.455 432 Y N 0.383 120.700 120.300 0.029 0.000 2.487 432 Y HA 0.335 4.870 4.550 -0.026 0.000 0.337 432 Y C 1.166 177.097 175.900 0.051 0.000 1.076 432 Y CA 0.105 58.231 58.100 0.043 0.000 1.115 432 Y CB 2.187 40.674 38.460 0.045 0.000 1.235 432 Y HN 0.845 nan 8.280 nan 0.000 0.468 433 N N -0.014 118.842 118.700 0.260 0.000 2.200 433 N HA 0.232 4.959 4.740 -0.021 0.000 0.233 433 N C 0.623 176.204 175.510 0.118 0.000 1.236 433 N CA 0.670 53.813 53.050 0.155 0.000 0.845 433 N CB 0.517 39.081 38.487 0.127 0.000 1.257 433 N HN 0.512 nan 8.380 nan 0.000 0.472 434 K N -0.408 120.075 120.400 0.139 0.000 2.702 434 K HA 0.702 5.010 4.320 -0.021 0.000 0.182 434 K C 0.361 177.004 176.600 0.072 0.000 1.167 434 K CA 1.744 58.077 56.287 0.077 0.000 1.128 434 K CB -0.952 31.571 32.500 0.039 0.000 0.838 434 K HN 1.798 nan 8.250 nan 0.000 0.491 435 E N -0.290 119.955 120.200 0.075 0.000 2.267 435 E HA -0.165 4.172 4.350 -0.021 0.000 0.229 435 E C -0.546 176.195 176.600 0.235 0.000 1.193 435 E CA 1.093 57.503 56.400 0.016 0.000 0.695 435 E CB -3.043 26.623 29.700 -0.057 0.000 1.219 435 E HN 1.439 nan 8.360 nan 0.000 0.391 436 H N -1.949 117.270 119.070 0.249 0.000 3.017 436 H HA 0.669 5.227 4.556 0.003 0.000 0.340 436 H C 0.438 175.906 175.328 0.233 0.000 1.014 436 H CA 0.648 56.825 56.048 0.215 0.000 1.341 436 H CB 1.278 31.104 29.762 0.106 0.000 1.739 436 H HN 0.938 nan 8.280 nan 0.000 0.506 442 L N 1.738 122.915 121.223 -0.076 0.000 2.391 442 L HA 1.050 5.378 4.340 -0.021 0.000 0.266 442 L C 0.026 176.870 176.870 -0.043 0.000 1.035 442 L CA -0.934 53.865 54.840 -0.068 0.000 0.877 442 L CB 1.575 43.549 42.059 -0.143 0.000 1.504 442 L HN 0.576 nan 8.230 nan 0.000 0.503 443 A N -0.431 122.345 122.820 -0.073 0.000 2.530 443 A HA 0.527 4.835 4.320 -0.021 0.000 0.297 443 A C -1.784 175.632 177.584 -0.280 0.000 1.059 443 A CA -0.493 51.463 52.037 -0.135 0.000 0.782 443 A CB 0.501 19.411 19.000 -0.150 0.000 1.301 443 A HN 0.463 nan 8.150 nan 0.000 0.394 444 Y N 2.661 122.842 120.300 -0.199 0.000 2.377 444 Y HA 0.474 5.011 4.550 -0.021 0.000 0.330 444 Y C 0.639 176.352 175.900 -0.311 0.000 1.108 444 Y CA 0.292 58.258 58.100 -0.222 0.000 1.308 444 Y CB 0.736 39.109 38.460 -0.146 0.000 1.216 444 Y HN 0.447 nan 8.280 nan 0.000 0.518 445 I N 4.132 124.567 120.570 -0.225 0.000 2.545 445 I HA 0.335 4.492 4.170 -0.021 0.000 0.292 445 I C -0.837 175.245 176.117 -0.059 0.000 1.040 445 I CA -0.938 60.204 61.300 -0.263 0.000 1.068 445 I CB 1.582 39.265 38.000 -0.527 0.000 1.251 445 I HN 0.211 nan 8.210 nan 0.000 0.424 446 V N 5.916 125.814 119.914 -0.028 0.000 2.417 446 V HA 0.441 4.548 4.120 -0.021 0.000 0.291 446 V C 0.184 176.294 176.094 0.027 0.000 1.024 446 V CA -0.756 61.559 62.300 0.025 0.000 0.861 446 V CB 2.160 33.979 31.823 -0.006 0.000 0.985 446 V HN 0.560 nan 8.190 nan 0.000 0.436 447 V N 2.485 122.440 119.914 0.069 0.000 2.837 447 V HA 0.610 4.718 4.120 -0.021 0.000 0.310 447 V C 0.302 176.413 176.094 0.028 0.000 1.059 447 V CA -1.173 61.157 62.300 0.052 0.000 1.004 447 V CB 1.069 32.935 31.823 0.072 0.000 1.045 447 V HN 0.725 nan 8.190 nan 0.000 0.465 448 K N 1.726 122.139 120.400 0.022 0.000 2.440 448 K HA 0.086 4.393 4.320 -0.021 0.000 0.270 448 K C -0.033 176.579 176.600 0.021 0.000 0.980 448 K CA 0.375 56.670 56.287 0.014 0.000 0.953 448 K CB 0.351 32.860 32.500 0.015 0.000 0.925 448 K HN 1.129 nan 8.250 nan 0.000 0.497 449 D N -1.614 118.794 120.400 0.012 0.000 2.362 449 D HA 0.248 4.875 4.640 -0.021 0.000 0.242 449 D C 0.798 177.110 176.300 0.020 0.000 1.132 449 D CA 0.042 54.051 54.000 0.014 0.000 0.907 449 D CB 0.586 41.389 40.800 0.006 0.000 1.195 449 D HN 0.669 nan 8.370 nan 0.000 0.429 450 G N 0.045 108.858 108.800 0.023 0.000 2.147 450 G HA2 -0.244 3.704 3.960 -0.021 0.000 0.244 450 G HA3 -0.244 3.704 3.960 -0.021 0.000 0.244 450 G C 0.560 175.489 174.900 0.047 0.000 1.005 450 G CA 0.231 45.346 45.100 0.026 0.000 0.713 450 G HN 0.493 nan 8.290 nan 0.000 0.515 451 V N -0.154 119.799 119.914 0.064 0.000 2.743 451 V HA 0.180 4.288 4.120 -0.021 0.000 0.237 451 V C 2.512 178.701 176.094 0.159 0.000 1.113 451 V CA 2.035 64.407 62.300 0.119 0.000 1.141 451 V CB -0.013 31.869 31.823 0.099 0.000 0.873 451 V HN 0.379 nan 8.190 nan 0.000 0.486 452 K N 0.648 121.092 120.400 0.072 0.000 2.071 452 K HA -0.336 3.972 4.320 -0.021 0.000 0.217 452 K C 1.934 178.587 176.600 0.088 0.000 1.054 452 K CA 2.642 58.953 56.287 0.040 0.000 0.937 452 K CB -0.091 32.410 32.500 0.002 0.000 0.719 452 K HN 0.476 nan 8.250 nan 0.000 0.454 453 E N -0.382 119.854 120.200 0.059 0.000 2.268 453 E HA -0.152 4.185 4.350 -0.021 0.000 0.195 453 E C 1.672 178.274 176.600 0.005 0.000 0.995 453 E CA 0.881 57.298 56.400 0.029 0.000 0.836 453 E CB -0.044 29.662 29.700 0.010 0.000 0.763 453 E HN 0.273 nan 8.360 nan 0.000 0.491 454 R N -0.040 120.466 120.500 0.009 0.000 2.323 454 R HA 0.060 4.387 4.340 -0.021 0.000 0.198 454 R C -0.715 175.318 176.300 -0.446 0.000 0.988 454 R CA 0.321 56.315 56.100 -0.176 0.000 1.041 454 R CB 0.014 30.218 30.300 -0.160 0.000 0.926 454 R HN -0.021 nan 8.270 nan 0.000 0.476 455 F N -0.358 119.568 119.950 -0.039 0.000 2.585 455 F HA 0.240 4.755 4.527 -0.020 0.000 0.319 455 F C 0.366 176.137 175.800 -0.048 0.000 1.165 455 F CA -1.107 56.865 58.000 -0.045 0.000 0.949 455 F CB 1.995 40.957 39.000 -0.063 0.000 1.218 455 F HN -0.161 nan 8.300 nan 0.000 0.453 456 D N 1.800 122.271 120.400 0.117 0.000 2.108 456 D HA -0.138 4.489 4.640 -0.021 0.000 0.190 456 D C 0.902 177.240 176.300 0.062 0.000 0.995 456 D CA 1.668 55.706 54.000 0.063 0.000 0.834 456 D CB 0.173 40.998 40.800 0.040 0.000 0.967 456 D HN 0.551 nan 8.370 nan 0.000 0.446 457 R N -0.119 120.427 120.500 0.076 0.000 2.912 457 R HA 0.397 4.724 4.340 -0.021 0.000 0.262 457 R C 0.792 177.075 176.300 -0.029 0.000 1.057 457 R CA -0.705 55.407 56.100 0.021 0.000 0.981 457 R CB 1.115 31.425 30.300 0.017 0.000 1.201 457 R HN -0.226 nan 8.270 nan 0.000 0.484 458 E N 0.439 120.600 120.200 -0.066 0.000 2.072 458 E HA -0.164 4.174 4.350 -0.021 0.000 0.191 458 E C 1.742 178.302 176.600 -0.066 0.000 0.985 458 E CA 1.028 57.355 56.400 -0.122 0.000 0.801 458 E CB -0.128 29.561 29.700 -0.018 0.000 0.750 458 E HN 0.441 nan 8.360 nan 0.000 0.452 459 L N 1.997 123.204 121.223 -0.028 0.000 2.042 459 L HA -0.204 4.124 4.340 -0.021 0.000 0.210 459 L C 2.059 178.901 176.870 -0.047 0.000 1.076 459 L CA 1.829 56.650 54.840 -0.032 0.000 0.749 459 L CB -0.280 41.767 42.059 -0.021 0.000 0.893 459 L HN 0.043 nan 8.230 nan 0.000 0.432 460 E N -0.930 119.258 120.200 -0.019 0.000 2.106 460 E HA -0.237 4.101 4.350 -0.021 0.000 0.192 460 E C 2.115 178.598 176.600 -0.195 0.000 0.984 460 E CA 1.296 57.718 56.400 0.037 0.000 0.806 460 E CB -0.308 29.536 29.700 0.239 0.000 0.750 460 E HN 0.413 nan 8.360 nan 0.000 0.458 461 L N 1.090 122.011 121.223 -0.504 0.000 2.046 461 L HA -0.139 4.188 4.340 -0.021 0.000 0.208 461 L C 2.196 178.857 176.870 -0.347 0.000 1.077 461 L CA 1.900 56.163 54.840 -0.962 0.000 0.747 461 L CB -0.708 40.864 42.059 -0.811 0.000 0.896 461 L HN -0.008 nan 8.230 nan 0.000 0.432 462 T N -0.340 114.164 114.554 -0.083 0.000 2.777 462 T HA -0.215 4.122 4.350 -0.021 0.000 0.266 462 T C 1.835 176.499 174.700 -0.059 0.000 1.040 462 T CA 1.721 63.849 62.100 0.047 0.000 1.141 462 T CB -0.195 68.637 68.868 -0.060 0.000 0.868 462 T HN 0.409 nan 8.240 nan 0.000 0.444 463 K N 1.223 121.572 120.400 -0.085 0.000 2.097 463 K HA 0.013 4.320 4.320 -0.021 0.000 0.206 463 K C 2.434 179.022 176.600 -0.019 0.000 1.049 463 K CA 1.220 57.473 56.287 -0.056 0.000 0.933 463 K CB -0.300 32.181 32.500 -0.031 0.000 0.717 463 K HN 0.259 nan 8.250 nan 0.000 0.442 464 A N 1.226 124.025 122.820 -0.036 0.000 1.898 464 A HA -0.071 4.236 4.320 -0.021 0.000 0.216 464 A C 2.086 179.686 177.584 0.026 0.000 1.181 464 A CA 1.298 53.347 52.037 0.020 0.000 0.620 464 A CB -0.480 18.543 19.000 0.038 0.000 0.819 464 A HN 0.346 nan 8.150 nan 0.000 0.442 465 I N -0.456 120.127 120.570 0.023 0.000 2.142 465 I HA -0.257 3.901 4.170 -0.021 0.000 0.240 465 I C 2.387 178.568 176.117 0.106 0.000 1.078 465 I CA 1.536 62.895 61.300 0.099 0.000 1.343 465 I CB -0.212 37.913 38.000 0.207 0.000 1.046 465 I HN 0.236 nan 8.210 nan 0.000 0.405 466 K N 0.598 121.063 120.400 0.108 0.000 2.281 466 K HA -0.138 4.169 4.320 -0.021 0.000 0.203 466 K C 2.017 178.612 176.600 -0.008 0.000 1.046 466 K CA 1.320 57.635 56.287 0.046 0.000 0.938 466 K CB -0.161 32.319 32.500 -0.034 0.000 0.737 466 K HN 0.355 nan 8.250 nan 0.000 0.458 467 A N 0.174 122.995 122.820 0.002 0.000 2.072 467 A HA -0.004 4.303 4.320 -0.021 0.000 0.216 467 A C 2.043 179.624 177.584 -0.005 0.000 1.156 467 A CA 0.895 52.928 52.037 -0.007 0.000 0.701 467 A CB -0.054 18.953 19.000 0.012 0.000 0.816 467 A HN 0.088 nan 8.150 nan 0.000 0.458 468 S N -0.699 115.010 115.700 0.015 0.000 2.447 468 S HA -0.073 4.385 4.470 -0.021 0.000 0.233 468 S C 1.602 176.204 174.600 0.003 0.000 1.006 468 S CA 1.591 59.809 58.200 0.029 0.000 0.957 468 S CB -0.119 63.113 63.200 0.054 0.000 0.773 468 S HN 0.885 nan 8.310 nan 0.000 0.507 469 V N -1.761 118.102 119.914 -0.085 0.000 3.477 469 V HA 0.396 4.504 4.120 -0.021 0.000 0.297 469 V C 1.545 177.332 176.094 -0.511 0.000 1.433 469 V CA -0.028 62.071 62.300 -0.336 0.000 1.052 469 V CB -0.104 31.570 31.823 -0.248 0.000 0.895 469 V HN 0.174 nan 8.190 nan 0.000 0.438 470 K N 2.331 122.590 120.400 -0.235 0.000 2.063 470 K HA -0.250 4.057 4.320 -0.021 0.000 0.208 470 K C 1.787 178.278 176.600 -0.183 0.000 1.048 470 K CA 2.374 58.548 56.287 -0.187 0.000 0.928 470 K CB -0.251 32.188 32.500 -0.101 0.000 0.713 470 K HN 0.743 nan 8.250 nan 0.000 0.442 471 D N -0.471 119.850 120.400 -0.132 0.000 2.350 471 D HA -0.200 4.427 4.640 -0.021 0.000 0.216 471 D C 1.391 177.687 176.300 -0.006 0.000 0.968 471 D CA 1.162 55.131 54.000 -0.052 0.000 0.894 471 D CB -0.385 40.413 40.800 -0.003 0.000 0.909 471 D HN 0.629 nan 8.370 nan 0.000 0.520 472 H N -2.044 117.012 119.070 -0.023 0.000 2.893 472 H HA 0.305 4.849 4.556 -0.021 0.000 0.270 472 H C 0.000 175.301 175.328 -0.045 0.000 1.095 472 H CA -0.582 55.450 56.048 -0.028 0.000 1.186 472 H CB 0.080 29.832 29.762 -0.016 0.000 1.562 472 H HN 0.033 nan 8.280 nan 0.000 0.536 473 M N 2.487 121.956 119.600 -0.219 0.000 2.101 473 M HA 0.270 4.737 4.480 -0.021 0.000 0.340 473 M C -0.406 175.777 176.300 -0.195 0.000 1.057 473 M CA -0.759 54.438 55.300 -0.171 0.000 0.984 473 M CB 2.027 34.497 32.600 -0.216 0.000 1.560 473 M HN 0.029 nan 8.290 nan 0.000 0.435 474 M N 1.485 120.935 119.600 -0.249 0.000 2.252 474 M HA -0.017 4.450 4.480 -0.021 0.000 0.329 474 M C 1.621 177.610 176.300 -0.518 0.000 1.101 474 M CA 0.545 55.570 55.300 -0.459 0.000 1.117 474 M CB 0.110 32.235 32.600 -0.792 0.000 1.563 474 M HN 0.852 nan 8.290 nan 0.000 0.445 475 S N 3.267 118.700 115.700 -0.444 0.000 2.370 475 S HA -0.221 4.237 4.470 -0.021 0.000 0.226 475 S C 1.593 176.061 174.600 -0.220 0.000 1.033 475 S CA 1.936 59.985 58.200 -0.253 0.000 1.011 475 S CB -1.007 62.130 63.200 -0.105 0.000 0.852 475 S HN 0.728 nan 8.310 nan 0.000 0.457 476 Y N -0.478 119.811 120.300 -0.019 0.000 2.571 476 Y HA 0.419 4.957 4.550 -0.020 0.000 0.294 476 Y C 2.227 178.116 175.900 -0.019 0.000 1.141 476 Y CA 0.200 58.288 58.100 -0.020 0.000 1.308 476 Y CB -0.521 37.929 38.460 -0.017 0.000 1.002 476 Y HN 0.179 nan 8.280 nan 0.000 0.551 477 M N -0.243 119.275 119.600 -0.137 0.000 2.465 477 M HA 0.164 4.631 4.480 -0.021 0.000 0.249 477 M C 0.256 176.533 176.300 -0.037 0.000 1.130 477 M CA -0.150 55.130 55.300 -0.033 0.000 1.067 477 M CB 0.356 32.904 32.600 -0.086 0.000 1.394 477 M HN 0.279 nan 8.290 nan 0.000 0.483 478 M N 2.751 122.309 119.600 -0.070 0.000 2.251 478 M HA 0.213 4.680 4.480 -0.021 0.000 0.346 478 M C -2.212 174.081 176.300 -0.013 0.000 1.499 478 M CA -2.134 53.146 55.300 -0.033 0.000 1.128 478 M CB 0.240 32.799 32.600 -0.068 0.000 1.809 478 M HN -0.202 nan 8.290 nan 0.000 0.464 479 P HA 0.153 nan 4.420 nan 0.000 0.273 479 P C -0.285 176.965 177.300 -0.083 0.000 1.250 479 P CA -0.170 62.945 63.100 0.026 0.000 0.793 479 P CB 0.567 32.355 31.700 0.146 0.000 1.011 480 S N -0.652 114.981 115.700 -0.112 0.000 2.444 480 S HA 0.094 4.551 4.470 -0.021 0.000 0.223 480 S C 0.709 175.152 174.600 -0.262 0.000 1.054 480 S CA 0.524 58.621 58.200 -0.171 0.000 0.947 480 S CB -0.067 63.067 63.200 -0.110 0.000 0.850 480 S HN 0.287 nan 8.310 nan 0.000 0.527 481 K N 0.756 121.036 120.400 -0.200 0.000 2.221 481 K HA 0.491 4.798 4.320 -0.021 0.000 0.258 481 K C -1.818 174.728 176.600 -0.089 0.000 0.944 481 K CA -0.699 55.467 56.287 -0.202 0.000 0.823 481 K CB 1.150 33.576 32.500 -0.123 0.000 1.113 481 K HN 0.251 nan 8.250 nan 0.000 0.431 482 F N 2.912 122.732 119.950 -0.217 0.000 2.450 482 F HA 0.442 4.956 4.527 -0.021 0.000 0.332 482 F C 0.111 175.628 175.800 -0.472 0.000 1.093 482 F CA -1.284 56.472 58.000 -0.407 0.000 1.003 482 F CB 0.866 39.524 39.000 -0.569 0.000 1.151 482 F HN 0.205 nan 8.300 nan 0.000 0.474 483 L N 4.118 125.127 121.223 -0.357 0.000 2.316 483 L HA 0.384 4.712 4.340 -0.021 0.000 0.280 483 L C -1.011 175.707 176.870 -0.254 0.000 1.006 483 L CA -0.405 54.262 54.840 -0.288 0.000 0.836 483 L CB 0.678 42.485 42.059 -0.420 0.000 1.221 483 L HN 0.378 nan 8.230 nan 0.000 0.418 484 Y N 3.538 123.858 120.300 0.032 0.000 2.304 484 Y HA 0.671 5.209 4.550 -0.021 0.000 0.328 484 Y C 0.508 176.446 175.900 0.063 0.000 1.123 484 Y CA -0.461 57.663 58.100 0.040 0.000 1.218 484 Y CB 0.903 39.377 38.460 0.022 0.000 1.207 484 Y HN 0.427 nan 8.280 nan 0.000 0.495 485 R N 0.986 121.601 120.500 0.191 0.000 2.817 485 R HA 0.262 4.589 4.340 -0.021 0.000 0.268 485 R C -0.648 175.705 176.300 0.087 0.000 1.027 485 R CA -0.758 55.418 56.100 0.126 0.000 0.928 485 R CB 1.315 31.675 30.300 0.099 0.000 1.228 485 R HN 0.646 nan 8.270 nan 0.000 0.469 486 D N 0.215 120.646 120.400 0.052 0.000 2.366 486 D HA 0.042 4.670 4.640 -0.021 0.000 0.205 486 D C 0.280 176.582 176.300 0.003 0.000 1.022 486 D CA 0.848 54.867 54.000 0.031 0.000 0.868 486 D CB 0.696 41.513 40.800 0.027 0.000 0.953 486 D HN 0.499 nan 8.370 nan 0.000 0.514 487 S N -0.702 114.992 115.700 -0.009 0.000 2.615 487 S HA 0.521 4.979 4.470 -0.021 0.000 0.269 487 S C -1.090 173.478 174.600 -0.053 0.000 1.161 487 S CA -0.956 57.222 58.200 -0.037 0.000 0.817 487 S CB 1.577 64.744 63.200 -0.055 0.000 1.131 487 S HN -0.034 nan 8.310 nan 0.000 0.467 488 L N 1.937 123.115 121.223 -0.075 0.000 2.334 488 L HA 0.597 4.924 4.340 -0.021 0.000 0.275 488 L C -2.034 174.779 176.870 -0.095 0.000 1.036 488 L CA -2.161 52.614 54.840 -0.109 0.000 0.807 488 L CB 1.249 43.241 42.059 -0.112 0.000 1.231 488 L HN 0.591 nan 8.230 nan 0.000 0.438 489 P HA 0.165 nan 4.420 nan 0.000 0.271 489 P C -1.131 176.137 177.300 -0.054 0.000 1.216 489 P CA -0.375 62.680 63.100 -0.075 0.000 0.776 489 P CB 1.264 32.912 31.700 -0.087 0.000 0.881 490 L N 2.792 124.000 121.223 -0.025 0.000 2.362 490 L HA 0.331 4.658 4.340 -0.021 0.000 0.275 490 L C 0.882 177.755 176.870 0.006 0.000 0.998 490 L CA -0.199 54.641 54.840 -0.002 0.000 0.820 490 L CB 1.513 43.583 42.059 0.018 0.000 1.270 490 L HN 0.530 nan 8.230 nan 0.000 0.415 491 T N 1.283 115.837 114.554 -0.000 0.000 2.795 491 T HA 0.178 4.515 4.350 -0.021 0.000 0.314 491 T C -1.712 172.980 174.700 -0.013 0.000 1.069 491 T CA -0.899 61.194 62.100 -0.011 0.000 1.071 491 T CB 0.179 69.027 68.868 -0.034 0.000 0.988 491 T HN 0.519 nan 8.240 nan 0.000 0.543 492 P HA -0.043 nan 4.420 nan 0.000 0.218 492 P C 0.650 177.922 177.300 -0.046 0.000 1.146 492 P CA 1.095 64.192 63.100 -0.005 0.000 0.813 492 P CB -0.198 31.510 31.700 0.013 0.000 0.778 493 N N -1.293 117.308 118.700 -0.165 0.000 2.322 493 N HA 0.212 4.939 4.740 -0.021 0.000 0.216 493 N C 0.735 176.117 175.510 -0.213 0.000 1.144 493 N CA 0.321 53.144 53.050 -0.378 0.000 0.830 493 N CB -0.097 37.763 38.487 -1.044 0.000 1.034 493 N HN 0.052 nan 8.380 nan 0.000 0.484 494 G N 0.993 109.787 108.800 -0.010 0.000 2.143 494 G HA2 -0.295 3.652 3.960 -0.021 0.000 0.249 494 G HA3 -0.295 3.652 3.960 -0.021 0.000 0.249 494 G C -0.089 174.885 174.900 0.124 0.000 0.981 494 G CA 0.075 45.253 45.100 0.130 0.000 0.665 494 G HN 0.283 nan 8.290 nan 0.000 0.528 495 K N -0.355 120.072 120.400 0.044 0.000 2.118 495 K HA 0.636 4.943 4.320 -0.021 0.000 0.254 495 K C 0.697 177.319 176.600 0.037 0.000 0.961 495 K CA -1.091 55.230 56.287 0.057 0.000 0.876 495 K CB 1.644 34.168 32.500 0.039 0.000 1.077 495 K HN 0.173 nan 8.250 nan 0.000 0.440 496 I N 2.157 122.749 120.570 0.036 0.000 2.742 496 I HA -0.125 4.033 4.170 -0.021 0.000 0.287 496 I C 0.472 176.588 176.117 -0.001 0.000 1.186 496 I CA 0.383 61.684 61.300 0.002 0.000 1.417 496 I CB 0.074 38.069 38.000 -0.009 0.000 1.377 496 I HN 0.444 nan 8.210 nan 0.000 0.556 497 D N 7.889 128.272 120.400 -0.028 0.000 2.455 497 D HA 0.127 4.754 4.640 -0.021 0.000 0.234 497 D C 1.092 177.365 176.300 -0.046 0.000 1.224 497 D CA 0.208 54.194 54.000 -0.022 0.000 0.999 497 D CB 0.495 41.275 40.800 -0.034 0.000 1.072 497 D HN 0.416 nan 8.370 nan 0.000 0.514 498 I N 1.626 122.188 120.570 -0.012 0.000 2.286 498 I HA -0.267 3.891 4.170 -0.021 0.000 0.245 498 I C 2.518 178.607 176.117 -0.046 0.000 1.104 498 I CA 0.346 61.602 61.300 -0.073 0.000 1.397 498 I CB -0.039 37.891 38.000 -0.116 0.000 1.072 498 I HN 0.123 nan 8.210 nan 0.000 0.417 499 K N 0.187 120.624 120.400 0.061 0.000 2.044 499 K HA -0.195 4.112 4.320 -0.021 0.000 0.210 499 K C 2.204 178.830 176.600 0.044 0.000 1.049 499 K CA 2.058 58.403 56.287 0.096 0.000 0.927 499 K CB -1.097 31.479 32.500 0.128 0.000 0.713 499 K HN 0.455 nan 8.250 nan 0.000 0.443 500 T N 1.396 115.956 114.554 0.010 0.000 2.635 500 T HA -0.102 4.236 4.350 -0.021 0.000 0.267 500 T C 1.822 176.499 174.700 -0.040 0.000 1.040 500 T CA 1.835 63.928 62.100 -0.012 0.000 1.156 500 T CB -0.363 68.486 68.868 -0.032 0.000 0.863 500 T HN 0.200 nan 8.240 nan 0.000 0.430 501 L N 0.243 121.395 121.223 -0.119 0.000 2.187 501 L HA -0.041 4.287 4.340 -0.021 0.000 0.213 501 L C 2.289 179.206 176.870 0.078 0.000 1.100 501 L CA 1.073 55.795 54.840 -0.197 0.000 0.765 501 L CB -0.547 41.255 42.059 -0.429 0.000 0.904 501 L HN 0.317 nan 8.230 nan 0.000 0.437 502 I N -0.719 119.881 120.570 0.050 0.000 2.617 502 I HA -0.178 3.979 4.170 -0.021 0.000 0.256 502 I C 1.821 178.011 176.117 0.122 0.000 1.167 502 I CA 1.058 62.413 61.300 0.093 0.000 1.469 502 I CB -0.316 37.729 38.000 0.074 0.000 1.098 502 I HN 0.328 nan 8.210 nan 0.000 0.436 503 N N 0.691 119.451 118.700 0.100 0.000 2.207 503 N HA -0.176 4.551 4.740 -0.021 0.000 0.182 503 N C 1.746 177.313 175.510 0.096 0.000 1.020 503 N CA 0.598 53.705 53.050 0.096 0.000 0.858 503 N CB 0.013 38.543 38.487 0.072 0.000 0.991 503 N HN 0.262 nan 8.380 nan 0.000 0.427 504 E N 0.723 120.984 120.200 0.102 0.000 2.171 504 E HA -0.156 4.181 4.350 -0.021 0.000 0.197 504 E C 0.845 177.527 176.600 0.137 0.000 0.997 504 E CA 0.963 57.437 56.400 0.123 0.000 0.810 504 E CB 0.233 30.024 29.700 0.152 0.000 0.738 504 E HN 0.277 nan 8.360 nan 0.000 0.467 505 V N -0.623 119.377 119.914 0.143 0.000 3.039 505 V HA 0.186 4.293 4.120 -0.021 0.000 0.369 505 V C -0.196 175.940 176.094 0.069 0.000 1.344 505 V CA -0.877 61.468 62.300 0.075 0.000 1.270 505 V CB -0.856 30.978 31.823 0.017 0.000 1.284 505 V HN 0.126 nan 8.190 nan 0.000 0.518 506 N N 0.000 118.754 118.700 0.089 0.000 1.763 506 N HA 0.000 4.727 4.740 -0.021 0.000 0.220 506 N CA 0.000 53.114 53.050 0.106 0.000 0.885 506 N CB 0.000 38.536 38.487 0.082 0.000 1.341 506 N HN 0.000 nan 8.380 nan 0.000 0.667