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 3es8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKITDLELHA VGIPRHTGFV NKHVIVKIHT DEGLTGIGEM SDFSHLPLYS DATA SEQUENCE VDLHDLKQGL LSILLGQNPF DLMKINKELT DNFPETMYYY EKGSFIRNGI DATA SEQUENCE DNALHDLCAK YLDISVSDFL GGRVKEKIKV CYPIFRHRFS EEVESNLDVV DATA SEQUENCE RQKLEQGFDV FRLYVGKNLD ADEEFLSRVK EEFGSRVRIK SYDFSHLLNW DATA SEQUENCE KDAHRAIKRL TKYDLGLEMI ESPAPRNDFD GLYQLRLKTD YPISEHVWSF DATA SEQUENCE KQQQEMIKKD AIDIFNISPV FIGGLTSAKK AAYAAEVASK DVVLGTTQEL DATA SEQUENCE SVGTAAMAHL GCSLTNINHT SDPTGPELYV GDVVKNRVTY KDGYLYAPDR DATA SEQUENCE SVKGLGIELD ESLLAKYQVP DLSWDNVTVH QLQDRTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 1 M CB 0.000 32.484 32.600 -0.193 0.000 1.302 2 K N 4.390 124.785 120.400 -0.007 0.000 2.527 2 K HA 0.752 5.111 4.320 0.065 0.000 0.260 2 K C -1.247 175.361 176.600 0.014 0.000 0.937 2 K CA -0.957 55.333 56.287 0.005 0.000 0.826 2 K CB 1.899 34.407 32.500 0.013 0.000 1.359 2 K HN 0.626 nan 8.250 nan 0.000 0.434 3 I N 2.667 123.245 120.570 0.013 0.000 2.618 3 I HA -0.037 4.172 4.170 0.065 0.000 0.284 3 I C 0.942 177.081 176.117 0.037 0.000 1.146 3 I CA 0.195 61.508 61.300 0.022 0.000 1.425 3 I CB 1.026 39.032 38.000 0.011 0.000 1.383 3 I HN 1.020 nan 8.210 nan 0.000 0.562 4 T N -0.561 114.028 114.554 0.059 0.000 2.954 4 T HA 0.230 4.619 4.350 0.065 0.000 0.252 4 T C 0.033 174.779 174.700 0.078 0.000 0.983 4 T CA -0.213 61.924 62.100 0.062 0.000 0.941 4 T CB 0.418 69.323 68.868 0.061 0.000 1.141 4 T HN 0.579 nan 8.240 nan 0.000 0.500 5 D N -0.435 120.032 120.400 0.112 0.000 2.622 5 D HA 0.639 5.318 4.640 0.065 0.000 0.255 5 D C -2.177 174.173 176.300 0.082 0.000 1.246 5 D CA -0.668 53.410 54.000 0.130 0.000 0.795 5 D CB 2.202 43.124 40.800 0.203 0.000 1.369 5 D HN 0.227 nan 8.370 nan 0.000 0.425 6 L N 0.483 121.737 121.223 0.051 0.000 2.434 6 L HA 0.684 5.063 4.340 0.065 0.000 0.260 6 L C -1.529 175.314 176.870 -0.046 0.000 0.983 6 L CA -0.191 54.621 54.840 -0.045 0.000 0.820 6 L CB 2.153 44.193 42.059 -0.032 0.000 1.361 6 L HN 0.427 nan 8.230 nan 0.000 0.410 7 E N 4.142 124.267 120.200 -0.125 0.000 2.272 7 E HA 0.597 4.986 4.350 0.065 0.000 0.269 7 E C -1.633 174.801 176.600 -0.276 0.000 0.877 7 E CA -0.606 55.679 56.400 -0.191 0.000 0.755 7 E CB 2.234 31.843 29.700 -0.152 0.000 1.192 7 E HN 0.555 nan 8.360 nan 0.000 0.422 8 L N 4.001 125.017 121.223 -0.345 0.000 2.342 8 L HA 0.405 4.784 4.340 0.065 0.000 0.276 8 L C -0.785 175.881 176.870 -0.340 0.000 0.997 8 L CA -0.756 53.929 54.840 -0.258 0.000 0.838 8 L CB 0.953 42.919 42.059 -0.155 0.000 1.224 8 L HN 0.435 nan 8.230 nan 0.000 0.416 9 H N 2.990 122.054 119.070 -0.010 0.000 2.581 9 H HA 0.469 5.064 4.556 0.065 0.000 0.308 9 H C -0.117 175.203 175.328 -0.013 0.000 1.040 9 H CA -0.470 55.574 56.048 -0.007 0.000 1.231 9 H CB 1.880 31.648 29.762 0.010 0.000 1.396 9 H HN 0.669 nan 8.280 nan 0.000 0.467 10 A N 3.698 126.553 122.820 0.059 0.000 2.331 10 A HA 0.524 4.883 4.320 0.065 0.000 0.283 10 A C 0.348 177.955 177.584 0.038 0.000 1.142 10 A CA -0.516 51.524 52.037 0.006 0.000 0.812 10 A CB 0.305 19.257 19.000 -0.081 0.000 1.074 10 A HN 0.507 nan 8.150 nan 0.000 0.497 11 V N -0.146 119.793 119.914 0.041 0.000 2.962 11 V HA 0.949 5.108 4.120 0.065 0.000 0.313 11 V C 0.092 176.199 176.094 0.022 0.000 1.099 11 V CA -0.204 62.130 62.300 0.058 0.000 0.971 11 V CB 1.664 33.529 31.823 0.070 0.000 1.028 11 V HN 1.352 nan 8.190 nan 0.000 0.430 12 G N 2.909 111.730 108.800 0.034 0.000 2.502 12 G HA2 0.739 4.738 3.960 0.065 0.000 0.311 12 G HA3 0.739 4.738 3.960 0.065 0.000 0.311 12 G C -1.054 173.829 174.900 -0.029 0.000 1.270 12 G CA -0.584 44.504 45.100 -0.020 0.000 0.948 12 G HN 0.799 nan 8.290 nan 0.000 0.487 13 I N 4.618 125.116 120.570 -0.120 0.000 2.468 13 I HA 0.306 4.515 4.170 0.065 0.000 0.284 13 I C -2.204 173.873 176.117 -0.066 0.000 1.038 13 I CA -2.268 58.880 61.300 -0.253 0.000 1.083 13 I CB 3.260 40.947 38.000 -0.523 0.000 1.223 13 I HN 0.304 nan 8.210 nan 0.000 0.443 14 P HA 0.281 nan 4.420 nan 0.000 0.274 14 P C -0.834 176.509 177.300 0.072 0.000 1.237 14 P CA -0.358 62.761 63.100 0.031 0.000 0.793 14 P CB 1.102 32.803 31.700 0.003 0.000 0.977 15 R N 0.097 120.631 120.500 0.055 0.000 2.691 15 R HA 0.322 4.700 4.340 0.065 0.000 0.259 15 R C 1.538 177.787 176.300 -0.084 0.000 1.048 15 R CA -0.602 55.463 56.100 -0.057 0.000 1.086 15 R CB 0.169 30.410 30.300 -0.097 0.000 1.166 15 R HN 0.555 nan 8.270 nan 0.000 0.526 16 H N -0.584 118.514 119.070 0.046 0.000 2.521 16 H HA -0.095 4.500 4.556 0.065 0.000 0.286 16 H C 1.657 177.017 175.328 0.052 0.000 1.034 16 H CA 1.858 57.944 56.048 0.063 0.000 1.278 16 H CB 0.220 30.034 29.762 0.086 0.000 1.386 16 H HN 0.667 nan 8.280 nan 0.000 0.567 17 T N -3.740 110.886 114.554 0.119 0.000 3.085 17 T HA 0.149 4.538 4.350 0.065 0.000 0.263 17 T C 1.963 176.684 174.700 0.036 0.000 1.127 17 T CA 0.626 62.760 62.100 0.058 0.000 1.103 17 T CB 0.137 68.965 68.868 -0.066 0.000 0.921 17 T HN 0.536 nan 8.240 nan 0.000 0.510 18 G N 0.667 109.491 108.800 0.040 0.000 2.213 18 G HA2 -0.212 3.787 3.960 0.065 0.000 0.236 18 G HA3 -0.212 3.787 3.960 0.065 0.000 0.236 18 G C -0.120 174.786 174.900 0.011 0.000 0.991 18 G CA -0.162 44.953 45.100 0.024 0.000 0.629 18 G HN 0.615 nan 8.290 nan 0.000 0.517 19 F N 2.043 121.917 119.950 -0.127 0.000 2.484 19 F HA 0.525 5.089 4.527 0.061 0.000 0.360 19 F C 0.541 176.285 175.800 -0.093 0.000 1.101 19 F CA -0.194 57.720 58.000 -0.142 0.000 1.251 19 F CB 1.165 40.013 39.000 -0.253 0.000 1.132 19 F HN 0.047 nan 8.300 nan 0.000 0.570 20 V N 6.812 126.447 119.914 -0.466 0.000 2.357 20 V HA 0.310 4.469 4.120 0.065 0.000 0.284 20 V C -0.301 175.654 176.094 -0.231 0.000 1.018 20 V CA -0.996 61.167 62.300 -0.229 0.000 0.841 20 V CB 1.126 32.813 31.823 -0.226 0.000 0.991 20 V HN 0.697 nan 8.190 nan 0.000 0.437 21 N N 3.932 122.624 118.700 -0.013 0.000 2.466 21 N HA 0.503 5.282 4.740 0.065 0.000 0.294 21 N C -0.762 174.564 175.510 -0.307 0.000 1.129 21 N CA -0.727 52.252 53.050 -0.120 0.000 0.931 21 N CB 2.488 40.966 38.487 -0.016 0.000 1.193 21 N HN 0.537 nan 8.380 nan 0.000 0.500 22 K N 1.276 121.424 120.400 -0.421 0.000 2.221 22 K HA 0.414 4.773 4.320 0.065 0.000 0.258 22 K C -0.689 175.672 176.600 -0.398 0.000 0.944 22 K CA -0.586 55.504 56.287 -0.329 0.000 0.823 22 K CB 1.524 33.856 32.500 -0.280 0.000 1.113 22 K HN 0.522 nan 8.250 nan 0.000 0.431 23 H N 0.042 119.095 119.070 -0.029 0.000 2.907 23 H HA 0.472 5.068 4.556 0.066 0.000 0.361 23 H C -0.952 174.422 175.328 0.077 0.000 1.194 23 H CA -1.020 55.056 56.048 0.048 0.000 1.152 23 H CB 2.085 31.788 29.762 -0.098 0.000 1.867 23 H HN 0.138 nan 8.280 nan 0.000 0.561 24 V N 2.875 122.960 119.914 0.285 0.000 2.525 24 V HA 0.163 4.322 4.120 0.065 0.000 0.299 24 V C -0.160 176.012 176.094 0.130 0.000 1.034 24 V CA -0.702 61.699 62.300 0.167 0.000 0.863 24 V CB 1.844 33.762 31.823 0.159 0.000 0.999 24 V HN 0.461 nan 8.190 nan 0.000 0.423 25 I N 5.338 125.973 120.570 0.109 0.000 2.395 25 I HA 0.396 4.604 4.170 0.065 0.000 0.289 25 I C 0.147 176.317 176.117 0.089 0.000 1.023 25 I CA -0.151 61.205 61.300 0.094 0.000 1.350 25 I CB 1.622 39.686 38.000 0.107 0.000 1.409 25 I HN 0.249 nan 8.210 nan 0.000 0.507 26 V N 7.287 127.231 119.914 0.050 0.000 2.547 26 V HA 0.454 4.613 4.120 0.065 0.000 0.299 26 V C 0.060 176.149 176.094 -0.008 0.000 1.040 26 V CA -0.866 61.438 62.300 0.006 0.000 0.913 26 V CB 2.083 33.903 31.823 -0.006 0.000 0.992 26 V HN 0.627 nan 8.190 nan 0.000 0.449 27 K N 4.381 124.735 120.400 -0.076 0.000 2.507 27 K HA 0.634 4.992 4.320 0.065 0.000 0.252 27 K C -1.461 174.935 176.600 -0.339 0.000 0.943 27 K CA -0.427 55.755 56.287 -0.175 0.000 0.808 27 K CB 2.217 34.626 32.500 -0.152 0.000 1.142 27 K HN 0.526 nan 8.250 nan 0.000 0.426 28 I N 4.057 124.448 120.570 -0.298 0.000 2.362 28 I HA 0.266 4.475 4.170 0.065 0.000 0.289 28 I C -0.178 175.781 176.117 -0.263 0.000 0.994 28 I CA -0.866 60.285 61.300 -0.249 0.000 1.158 28 I CB 0.923 38.858 38.000 -0.108 0.000 1.315 28 I HN 0.459 nan 8.210 nan 0.000 0.451 29 H N 3.824 122.904 119.070 0.016 0.000 2.483 29 H HA 0.537 5.132 4.556 0.066 0.000 0.338 29 H C 0.060 175.396 175.328 0.014 0.000 1.152 29 H CA -0.434 55.625 56.048 0.020 0.000 1.264 29 H CB 1.967 31.744 29.762 0.024 0.000 1.510 29 H HN 0.582 nan 8.280 nan 0.000 0.530 30 T N -2.104 112.544 114.554 0.156 0.000 2.910 30 T HA 0.124 4.513 4.350 0.065 0.000 0.287 30 T C 0.839 175.584 174.700 0.075 0.000 1.050 30 T CA -0.777 61.374 62.100 0.084 0.000 1.011 30 T CB 1.406 70.305 68.868 0.051 0.000 1.195 30 T HN 0.458 nan 8.240 nan 0.000 0.540 31 D N 0.049 120.480 120.400 0.053 0.000 2.144 31 D HA -0.125 4.554 4.640 0.065 0.000 0.200 31 D C 1.171 177.501 176.300 0.051 0.000 0.978 31 D CA 1.052 55.078 54.000 0.045 0.000 0.833 31 D CB -0.472 40.350 40.800 0.036 0.000 0.961 31 D HN 0.815 nan 8.370 nan 0.000 0.470 32 E N -0.125 120.115 120.200 0.068 0.000 2.485 32 E HA 0.230 4.619 4.350 0.065 0.000 0.194 32 E C 1.130 177.780 176.600 0.084 0.000 1.098 32 E CA 0.287 56.739 56.400 0.086 0.000 0.878 32 E CB -0.151 29.631 29.700 0.136 0.000 0.939 32 E HN 0.514 nan 8.360 nan 0.000 0.503 33 G N 1.445 110.287 108.800 0.072 0.000 2.212 33 G HA2 -0.325 3.674 3.960 0.065 0.000 0.266 33 G HA3 -0.325 3.674 3.960 0.065 0.000 0.266 33 G C 0.272 175.227 174.900 0.092 0.000 0.978 33 G CA -0.033 45.106 45.100 0.064 0.000 0.632 33 G HN 0.319 nan 8.290 nan 0.000 0.537 34 L N 1.681 122.973 121.223 0.115 0.000 2.367 34 L HA 0.504 4.883 4.340 0.065 0.000 0.275 34 L C 0.271 177.217 176.870 0.127 0.000 1.129 34 L CA 0.240 55.155 54.840 0.124 0.000 0.839 34 L CB 1.074 43.232 42.059 0.165 0.000 1.133 34 L HN 0.156 nan 8.230 nan 0.000 0.453 35 T N 2.714 117.343 114.554 0.125 0.000 2.841 35 T HA 0.545 4.934 4.350 0.065 0.000 0.283 35 T C 0.019 174.747 174.700 0.047 0.000 1.000 35 T CA -0.509 61.663 62.100 0.119 0.000 0.977 35 T CB 1.724 70.727 68.868 0.224 0.000 0.979 35 T HN 0.717 nan 8.240 nan 0.000 0.446 36 G N 2.036 110.833 108.800 -0.005 0.000 2.388 36 G HA2 0.716 4.715 3.960 0.065 0.000 0.330 36 G HA3 0.716 4.715 3.960 0.065 0.000 0.330 36 G C -0.485 174.404 174.900 -0.019 0.000 1.142 36 G CA -0.874 44.219 45.100 -0.011 0.000 0.908 36 G HN 0.899 nan 8.290 nan 0.000 0.473 37 I N 0.124 120.697 120.570 0.006 0.000 2.562 37 I HA 0.976 5.184 4.170 0.065 0.000 0.301 37 I C 0.263 176.390 176.117 0.017 0.000 1.003 37 I CA -0.997 60.309 61.300 0.011 0.000 1.127 37 I CB 2.431 40.448 38.000 0.028 0.000 1.304 37 I HN 0.642 nan 8.210 nan 0.000 0.446 38 G N 3.332 112.141 108.800 0.015 0.000 2.866 38 G HA2 0.578 4.576 3.960 0.065 0.000 0.289 38 G HA3 0.578 4.576 3.960 0.065 0.000 0.289 38 G C -2.020 172.889 174.900 0.015 0.000 1.396 38 G CA -0.569 44.541 45.100 0.017 0.000 0.848 38 G HN 0.827 nan 8.290 nan 0.000 0.515 39 E N -0.206 119.998 120.200 0.007 0.000 2.274 39 E HA 0.386 4.775 4.350 0.065 0.000 0.269 39 E C -0.925 175.674 176.600 -0.001 0.000 0.891 39 E CA -0.549 55.853 56.400 0.003 0.000 0.784 39 E CB 1.561 31.241 29.700 -0.033 0.000 1.225 39 E HN 0.375 nan 8.360 nan 0.000 0.412 40 M N 3.169 122.797 119.600 0.047 0.000 2.365 40 M HA 0.250 4.769 4.480 0.065 0.000 0.350 40 M C -0.501 175.760 176.300 -0.066 0.000 1.274 40 M CA -0.360 54.950 55.300 0.017 0.000 1.252 40 M CB 0.972 33.718 32.600 0.243 0.000 1.297 40 M HN 0.272 nan 8.290 nan 0.000 0.438 41 S N 1.752 117.336 115.700 -0.193 0.000 2.548 41 S HA 0.074 4.582 4.470 0.065 0.000 0.277 41 S C 0.121 174.438 174.600 -0.473 0.000 1.315 41 S CA -0.488 57.627 58.200 -0.142 0.000 1.050 41 S CB 0.529 63.636 63.200 -0.155 0.000 0.918 41 S HN 0.760 nan 8.310 nan 0.000 0.497 42 D N 0.640 120.856 120.400 -0.307 0.000 3.301 42 D HA -0.197 4.481 4.640 0.065 0.000 0.220 42 D C -0.363 175.615 176.300 -0.537 0.000 1.173 42 D CA 0.368 54.051 54.000 -0.529 0.000 0.974 42 D CB -0.988 39.642 40.800 -0.284 0.000 0.853 42 D HN 0.557 nan 8.370 nan 0.000 0.396 43 F N 0.422 120.182 119.950 -0.317 0.000 2.811 43 F HA 0.054 4.615 4.527 0.057 0.000 0.301 43 F C 2.040 177.757 175.800 -0.138 0.000 1.151 43 F CA 0.324 58.293 58.000 -0.052 0.000 1.412 43 F CB 0.323 39.273 39.000 -0.083 0.000 1.113 43 F HN 0.098 nan 8.300 nan 0.000 0.579 44 S N 0.198 115.796 115.700 -0.170 0.000 3.544 44 S HA 0.065 4.573 4.470 0.065 0.000 0.227 44 S C -0.138 174.484 174.600 0.038 0.000 1.387 44 S CA 0.079 58.138 58.200 -0.235 0.000 1.182 44 S CB -0.928 62.160 63.200 -0.188 0.000 1.243 44 S HN 0.206 nan 8.310 nan 0.000 0.467 45 H N 0.442 119.687 119.070 0.291 0.000 2.797 45 H HA 0.336 4.932 4.556 0.067 0.000 0.372 45 H C 0.025 175.492 175.328 0.232 0.000 1.168 45 H CA -0.938 55.126 56.048 0.027 0.000 1.163 45 H CB 1.009 30.401 29.762 -0.616 0.000 1.778 45 H HN 0.088 nan 8.280 nan 0.000 0.551 46 L N 3.176 124.524 121.223 0.209 0.000 2.492 46 L HA 0.059 4.438 4.340 0.065 0.000 0.280 46 L C -1.716 175.302 176.870 0.248 0.000 1.240 46 L CA -0.922 53.986 54.840 0.112 0.000 0.831 46 L CB -0.520 41.603 42.059 0.107 0.000 1.100 46 L HN 0.398 nan 8.230 nan 0.000 0.505 47 P HA -0.001 nan 4.420 nan 0.000 0.274 47 P C -0.075 177.020 177.300 -0.341 0.000 1.237 47 P CA -0.629 62.318 63.100 -0.256 0.000 0.793 47 P CB 0.861 32.293 31.700 -0.447 0.000 0.977 48 L N 3.665 124.645 121.223 -0.405 0.000 2.511 48 L HA 0.142 4.520 4.340 0.065 0.000 0.239 48 L C -0.639 176.126 176.870 -0.176 0.000 1.400 48 L CA -0.034 54.419 54.840 -0.644 0.000 1.226 48 L CB -1.961 39.715 42.059 -0.638 0.000 1.475 48 L HN 0.271 nan 8.230 nan 0.000 0.428 49 Y N -1.065 119.380 120.300 0.242 0.000 2.625 49 Y HA 0.848 5.414 4.550 0.027 0.000 0.338 49 Y C -0.656 175.520 175.900 0.459 0.000 1.123 49 Y CA -1.619 56.664 58.100 0.304 0.000 1.046 49 Y CB 0.528 39.075 38.460 0.144 0.000 1.299 49 Y HN 0.090 nan 8.280 nan 0.000 0.464 50 S N 0.215 116.265 115.700 0.583 0.000 2.568 50 S HA 0.793 5.302 4.470 0.065 0.000 0.293 50 S C -1.316 173.403 174.600 0.198 0.000 1.089 50 S CA -0.863 57.519 58.200 0.303 0.000 0.945 50 S CB 1.643 64.883 63.200 0.066 0.000 1.077 50 S HN 0.727 nan 8.310 nan 0.000 0.485 51 V N 2.348 122.309 119.914 0.077 0.000 2.546 51 V HA 0.271 4.430 4.120 0.065 0.000 0.284 51 V C 0.319 176.366 176.094 -0.078 0.000 1.050 51 V CA -0.520 61.792 62.300 0.020 0.000 0.981 51 V CB 1.119 32.949 31.823 0.012 0.000 0.990 51 V HN 0.996 nan 8.190 nan 0.000 0.474 52 D N 3.925 124.301 120.400 -0.039 0.000 2.338 52 D HA 0.125 4.804 4.640 0.065 0.000 0.255 52 D C 0.913 177.142 176.300 -0.117 0.000 1.237 52 D CA 0.080 54.043 54.000 -0.062 0.000 0.883 52 D CB 1.209 42.014 40.800 0.008 0.000 1.087 52 D HN 0.470 nan 8.370 nan 0.000 0.485 53 L N 3.958 125.025 121.223 -0.260 0.000 2.291 53 L HA -0.128 4.251 4.340 0.065 0.000 0.214 53 L C 2.073 178.794 176.870 -0.248 0.000 1.120 53 L CA 0.445 55.115 54.840 -0.283 0.000 0.799 53 L CB -0.287 41.556 42.059 -0.359 0.000 0.925 53 L HN 0.512 nan 8.230 nan 0.000 0.446 54 H N -0.660 118.391 119.070 -0.031 0.000 2.326 54 H HA -0.179 4.416 4.556 0.066 0.000 0.301 54 H C 1.752 177.077 175.328 -0.005 0.000 1.081 54 H CA 1.876 57.913 56.048 -0.019 0.000 1.334 54 H CB -0.196 29.557 29.762 -0.016 0.000 1.385 54 H HN 0.373 nan 8.280 nan 0.000 0.504 55 D N 0.633 121.095 120.400 0.104 0.000 2.097 55 D HA -0.129 4.550 4.640 0.065 0.000 0.195 55 D C 2.276 178.612 176.300 0.060 0.000 0.989 55 D CA 0.449 54.491 54.000 0.071 0.000 0.827 55 D CB -0.123 40.711 40.800 0.056 0.000 0.966 55 D HN 0.077 nan 8.370 nan 0.000 0.456 56 L N 1.001 122.249 121.223 0.042 0.000 2.042 56 L HA -0.146 4.233 4.340 0.065 0.000 0.210 56 L C 2.174 179.078 176.870 0.057 0.000 1.076 56 L CA 1.848 56.727 54.840 0.064 0.000 0.749 56 L CB -0.689 41.383 42.059 0.022 0.000 0.893 56 L HN 0.021 nan 8.230 nan 0.000 0.432 57 K N -1.410 119.004 120.400 0.023 0.000 2.057 57 K HA -0.217 4.142 4.320 0.065 0.000 0.207 57 K C 2.052 178.678 176.600 0.043 0.000 1.049 57 K CA 1.478 57.778 56.287 0.022 0.000 0.931 57 K CB -0.049 32.458 32.500 0.011 0.000 0.714 57 K HN 0.391 nan 8.250 nan 0.000 0.440 58 Q N -0.158 119.673 119.800 0.052 0.000 2.050 58 Q HA -0.104 4.275 4.340 0.065 0.000 0.202 58 Q C 2.246 178.281 176.000 0.058 0.000 0.980 58 Q CA 1.795 57.627 55.803 0.049 0.000 0.840 58 Q CB -0.767 27.998 28.738 0.046 0.000 0.898 58 Q HN 0.537 nan 8.270 nan 0.000 0.424 59 G N 1.136 109.981 108.800 0.075 0.000 2.459 59 G HA2 -0.224 3.774 3.960 0.065 0.000 0.217 59 G HA3 -0.224 3.774 3.960 0.065 0.000 0.217 59 G C 1.603 176.576 174.900 0.122 0.000 1.183 59 G CA 0.789 45.946 45.100 0.095 0.000 0.776 59 G HN 0.266 nan 8.290 nan 0.000 0.552 60 L N -0.210 121.094 121.223 0.136 0.000 2.056 60 L HA 0.051 4.430 4.340 0.065 0.000 0.207 60 L C 2.901 179.816 176.870 0.076 0.000 1.078 60 L CA 0.367 55.281 54.840 0.123 0.000 0.749 60 L CB -0.383 41.726 42.059 0.082 0.000 0.901 60 L HN 0.166 nan 8.230 nan 0.000 0.433 61 L N -0.671 120.586 121.223 0.056 0.000 2.046 61 L HA -0.246 4.133 4.340 0.065 0.000 0.208 61 L C 2.904 179.801 176.870 0.044 0.000 1.077 61 L CA 1.506 56.371 54.840 0.043 0.000 0.747 61 L CB -0.351 41.731 42.059 0.038 0.000 0.896 61 L HN 0.330 nan 8.230 nan 0.000 0.432 62 S N 0.080 115.808 115.700 0.048 0.000 2.383 62 S HA -0.184 4.324 4.470 0.065 0.000 0.229 62 S C 1.877 176.503 174.600 0.042 0.000 1.030 62 S CA 1.229 59.453 58.200 0.040 0.000 1.002 62 S CB -0.104 63.118 63.200 0.037 0.000 0.829 62 S HN 0.314 nan 8.310 nan 0.000 0.467 63 I N 0.833 121.438 120.570 0.058 0.000 2.400 63 I HA 0.013 4.221 4.170 0.065 0.000 0.248 63 I C 2.256 178.404 176.117 0.051 0.000 1.109 63 I CA 0.922 62.259 61.300 0.061 0.000 1.425 63 I CB -1.242 36.817 38.000 0.097 0.000 1.094 63 I HN 0.347 nan 8.210 nan 0.000 0.425 64 L N 0.288 121.540 121.223 0.049 0.000 2.209 64 L HA 0.031 4.410 4.340 0.065 0.000 0.207 64 L C 0.967 177.854 176.870 0.029 0.000 1.094 64 L CA -0.153 54.708 54.840 0.035 0.000 0.790 64 L CB -0.256 41.820 42.059 0.028 0.000 0.932 64 L HN 0.127 nan 8.230 nan 0.000 0.447 65 L N 1.752 122.993 121.223 0.031 0.000 2.667 65 L HA 0.085 4.464 4.340 0.065 0.000 0.278 65 L C 1.160 178.045 176.870 0.026 0.000 1.217 65 L CA 1.382 56.239 54.840 0.029 0.000 0.935 65 L CB -0.045 42.032 42.059 0.030 0.000 1.193 65 L HN 0.383 nan 8.230 nan 0.000 0.493 66 G N 2.340 111.155 108.800 0.025 0.000 2.199 66 G HA2 -0.243 3.756 3.960 0.065 0.000 0.254 66 G HA3 -0.243 3.756 3.960 0.065 0.000 0.254 66 G C 0.418 175.331 174.900 0.021 0.000 0.982 66 G CA 0.260 45.373 45.100 0.022 0.000 0.632 66 G HN 0.669 nan 8.290 nan 0.000 0.529 67 Q N 0.306 120.119 119.800 0.021 0.000 2.354 67 Q HA 0.204 4.583 4.340 0.065 0.000 0.244 67 Q C 0.272 176.284 176.000 0.020 0.000 0.969 67 Q CA -0.205 55.611 55.803 0.023 0.000 0.885 67 Q CB 0.801 29.553 28.738 0.024 0.000 1.241 67 Q HN 0.536 nan 8.270 nan 0.000 0.461 68 N N 2.912 121.632 118.700 0.032 0.000 2.408 68 N HA 0.070 4.849 4.740 0.065 0.000 0.257 68 N C -1.561 173.978 175.510 0.050 0.000 1.064 68 N CA -1.575 51.505 53.050 0.050 0.000 0.952 68 N CB 0.878 39.409 38.487 0.073 0.000 1.093 68 N HN 0.273 nan 8.380 nan 0.000 0.490 69 P HA -0.183 nan 4.420 nan 0.000 0.222 69 P C 0.513 177.696 177.300 -0.194 0.000 1.142 69 P CA 1.214 64.242 63.100 -0.120 0.000 0.788 69 P CB -0.017 31.556 31.700 -0.212 0.000 0.767 70 F N 0.387 120.311 119.950 -0.044 0.000 2.710 70 F HA 0.024 4.590 4.527 0.066 0.000 0.298 70 F C 1.120 176.938 175.800 0.030 0.000 1.137 70 F CA 0.586 58.596 58.000 0.015 0.000 1.444 70 F CB -0.481 38.523 39.000 0.008 0.000 1.111 70 F HN -0.189 nan 8.300 nan 0.000 0.580 71 D N 1.391 121.876 120.400 0.142 0.000 2.688 71 D HA 0.107 4.785 4.640 0.065 0.000 0.228 71 D C 1.641 177.971 176.300 0.050 0.000 1.116 71 D CA 0.260 54.316 54.000 0.094 0.000 1.023 71 D CB 0.083 40.927 40.800 0.074 0.000 1.100 71 D HN 0.277 nan 8.370 nan 0.000 0.487 72 L N 0.123 121.367 121.223 0.034 0.000 2.056 72 L HA -0.161 4.218 4.340 0.065 0.000 0.207 72 L C 2.359 179.249 176.870 0.032 0.000 1.078 72 L CA 0.726 55.568 54.840 0.003 0.000 0.749 72 L CB -0.270 41.757 42.059 -0.053 0.000 0.901 72 L HN 0.237 nan 8.230 nan 0.000 0.433 73 M N 0.015 119.640 119.600 0.041 0.000 2.067 73 M HA -0.228 4.291 4.480 0.065 0.000 0.260 73 M C 2.297 178.631 176.300 0.056 0.000 1.069 73 M CA 1.718 57.050 55.300 0.052 0.000 1.117 73 M CB -1.022 31.608 32.600 0.050 0.000 1.334 73 M HN 0.183 nan 8.290 nan 0.000 0.407 74 K N 0.630 121.061 120.400 0.052 0.000 2.009 74 K HA -0.145 4.214 4.320 0.065 0.000 0.210 74 K C 1.928 178.559 176.600 0.051 0.000 1.049 74 K CA 1.498 57.815 56.287 0.050 0.000 0.929 74 K CB -0.197 32.331 32.500 0.047 0.000 0.714 74 K HN 0.236 nan 8.250 nan 0.000 0.440 75 I N 1.475 122.073 120.570 0.048 0.000 2.226 75 I HA -0.295 3.914 4.170 0.065 0.000 0.245 75 I C 2.176 178.330 176.117 0.062 0.000 1.100 75 I CA 1.065 62.395 61.300 0.050 0.000 1.374 75 I CB -0.417 37.605 38.000 0.036 0.000 1.057 75 I HN 0.309 nan 8.210 nan 0.000 0.413 76 N N 0.882 119.620 118.700 0.063 0.000 2.244 76 N HA -0.200 4.578 4.740 0.065 0.000 0.183 76 N C 1.831 177.389 175.510 0.081 0.000 1.016 76 N CA 1.059 54.154 53.050 0.075 0.000 0.866 76 N CB -0.046 38.489 38.487 0.080 0.000 0.980 76 N HN 0.246 nan 8.380 nan 0.000 0.430 77 K N 1.862 122.308 120.400 0.076 0.000 2.025 77 K HA -0.056 4.302 4.320 0.065 0.000 0.207 77 K C 1.643 178.285 176.600 0.070 0.000 1.049 77 K CA 1.299 57.630 56.287 0.073 0.000 0.933 77 K CB -0.100 32.439 32.500 0.065 0.000 0.714 77 K HN 0.175 nan 8.250 nan 0.000 0.438 78 E N 0.095 120.336 120.200 0.068 0.000 2.150 78 E HA -0.139 4.250 4.350 0.065 0.000 0.193 78 E C 1.994 178.655 176.600 0.101 0.000 0.985 78 E CA 1.085 57.525 56.400 0.067 0.000 0.814 78 E CB -0.094 29.642 29.700 0.061 0.000 0.752 78 E HN 0.269 nan 8.360 nan 0.000 0.466 79 L N 0.486 121.790 121.223 0.135 0.000 2.056 79 L HA -0.149 4.229 4.340 0.065 0.000 0.207 79 L C 2.512 179.539 176.870 0.262 0.000 1.078 79 L CA 1.179 56.160 54.840 0.236 0.000 0.749 79 L CB -0.435 41.722 42.059 0.164 0.000 0.901 79 L HN 0.135 nan 8.230 nan 0.000 0.433 80 T N -1.186 113.454 114.554 0.143 0.000 2.821 80 T HA -0.150 4.238 4.350 0.065 0.000 0.267 80 T C 1.398 176.142 174.700 0.073 0.000 1.046 80 T CA 1.224 63.387 62.100 0.105 0.000 1.139 80 T CB -0.208 68.691 68.868 0.051 0.000 0.871 80 T HN 0.280 nan 8.240 nan 0.000 0.454 81 D N 1.323 121.754 120.400 0.051 0.000 2.178 81 D HA -0.040 4.639 4.640 0.065 0.000 0.201 81 D C 1.788 178.054 176.300 -0.058 0.000 0.980 81 D CA 1.027 55.032 54.000 0.007 0.000 0.842 81 D CB -0.368 40.437 40.800 0.009 0.000 0.948 81 D HN 0.366 nan 8.370 nan 0.000 0.472 82 N N -1.221 117.418 118.700 -0.103 0.000 2.392 82 N HA 0.053 4.832 4.740 0.065 0.000 0.177 82 N C -0.316 174.732 175.510 -0.770 0.000 1.066 82 N CA 0.213 53.023 53.050 -0.401 0.000 0.895 82 N CB 0.369 38.577 38.487 -0.465 0.000 0.988 82 N HN 0.028 nan 8.380 nan 0.000 0.457 83 F N 0.136 120.095 119.950 0.016 0.000 2.646 83 F HA 0.401 4.952 4.527 0.041 0.000 0.336 83 F C -2.442 173.362 175.800 0.007 0.000 1.437 83 F CA -2.430 55.580 58.000 0.016 0.000 1.142 83 F CB 0.969 39.980 39.000 0.019 0.000 1.530 83 F HN -0.289 nan 8.300 nan 0.000 0.591 84 P HA -0.048 nan 4.420 nan 0.000 0.266 84 P C -0.022 177.323 177.300 0.075 0.000 1.186 84 P CA 0.296 63.432 63.100 0.060 0.000 0.767 84 P CB 0.677 32.398 31.700 0.034 0.000 0.820 85 E N 0.638 120.868 120.200 0.050 0.000 2.360 85 E HA 0.074 4.463 4.350 0.065 0.000 0.269 85 E C 0.761 177.419 176.600 0.095 0.000 1.022 85 E CA 0.374 56.808 56.400 0.057 0.000 0.887 85 E CB 0.345 30.052 29.700 0.012 0.000 0.990 85 E HN 0.502 nan 8.360 nan 0.000 0.426 86 T N 0.441 115.068 114.554 0.122 0.000 3.044 86 T HA 0.135 4.524 4.350 0.065 0.000 0.260 86 T C 0.942 175.736 174.700 0.158 0.000 1.019 86 T CA -0.290 61.885 62.100 0.125 0.000 0.921 86 T CB 0.056 68.994 68.868 0.116 0.000 1.053 86 T HN 0.552 nan 8.240 nan 0.000 0.533 87 M N 0.029 119.771 119.600 0.236 0.000 2.899 87 M HA -0.164 4.354 4.480 0.065 0.000 0.195 87 M C -0.846 175.488 176.300 0.056 0.000 0.603 87 M CA 0.525 56.029 55.300 0.339 0.000 0.712 87 M CB -1.905 30.863 32.600 0.280 0.000 2.569 87 M HN 0.662 nan 8.290 nan 0.000 0.406 88 Y N -0.369 119.763 120.300 -0.279 0.000 2.393 88 Y HA 0.382 4.935 4.550 0.004 0.000 0.341 88 Y C 0.437 175.899 175.900 -0.730 0.000 0.988 88 Y CA -1.130 56.616 58.100 -0.591 0.000 1.078 88 Y CB 0.647 38.939 38.460 -0.280 0.000 1.203 88 Y HN 0.197 nan 8.280 nan 0.000 0.453 89 Y N 4.590 123.704 120.300 -1.977 0.000 2.114 89 Y HA -0.250 4.329 4.550 0.048 0.000 0.282 89 Y C 0.138 175.360 175.900 -1.130 0.000 1.165 89 Y CA 2.045 59.166 58.100 -1.632 0.000 1.148 89 Y CB -0.345 36.960 38.460 -1.925 0.000 0.972 89 Y HN 0.648 nan 8.280 nan 0.000 0.504 90 Y N 1.066 120.616 120.300 -1.249 0.000 2.833 90 Y HA 0.300 4.882 4.550 0.053 0.000 0.339 90 Y C 0.097 175.791 175.900 -0.342 0.000 1.032 90 Y CA -1.196 56.587 58.100 -0.529 0.000 1.450 90 Y CB -0.728 37.530 38.460 -0.337 0.000 1.296 90 Y HN -0.033 nan 8.280 nan 0.000 0.535 91 E N 1.396 121.483 120.200 -0.187 0.000 2.328 91 E HA 0.038 4.426 4.350 0.065 0.000 0.265 91 E C 0.691 176.921 176.600 -0.616 0.000 1.057 91 E CA 0.243 56.583 56.400 -0.100 0.000 0.916 91 E CB 0.618 30.329 29.700 0.018 0.000 0.993 91 E HN 0.376 nan 8.360 nan 0.000 0.446 92 K N 2.968 123.087 120.400 -0.468 0.000 2.281 92 K HA -0.115 4.244 4.320 0.065 0.000 0.203 92 K C 1.669 178.079 176.600 -0.315 0.000 1.046 92 K CA 1.094 57.038 56.287 -0.571 0.000 0.938 92 K CB 0.032 32.596 32.500 0.108 0.000 0.737 92 K HN 0.663 nan 8.250 nan 0.000 0.458 93 G N 0.540 109.267 108.800 -0.121 0.000 2.443 93 G HA2 -0.200 3.799 3.960 0.065 0.000 0.219 93 G HA3 -0.200 3.799 3.960 0.065 0.000 0.219 93 G C 1.449 176.258 174.900 -0.152 0.000 1.131 93 G CA 0.540 45.617 45.100 -0.038 0.000 0.775 93 G HN 0.166 nan 8.290 nan 0.000 0.547 94 S N 0.656 116.244 115.700 -0.187 0.000 2.371 94 S HA 0.003 4.512 4.470 0.065 0.000 0.224 94 S C 1.971 176.571 174.600 -0.000 0.000 1.029 94 S CA 0.693 58.847 58.200 -0.076 0.000 0.978 94 S CB -0.298 62.904 63.200 0.003 0.000 0.833 94 S HN 0.299 nan 8.310 nan 0.000 0.466 95 F N 1.811 121.664 119.950 -0.161 0.000 2.126 95 F HA -0.011 4.586 4.527 0.116 0.000 0.299 95 F C 2.057 177.719 175.800 -0.230 0.000 1.096 95 F CA -0.120 57.696 58.000 -0.307 0.000 1.255 95 F CB -1.401 37.204 39.000 -0.658 0.000 0.997 95 F HN 0.168 nan 8.300 nan 0.000 0.479 96 I N -0.028 120.526 120.570 -0.026 0.000 2.142 96 I HA -0.299 3.910 4.170 0.065 0.000 0.240 96 I C 2.616 178.635 176.117 -0.164 0.000 1.078 96 I CA 1.359 62.602 61.300 -0.095 0.000 1.343 96 I CB -0.449 37.364 38.000 -0.311 0.000 1.046 96 I HN 0.031 nan 8.210 nan 0.000 0.405 97 R N 0.428 120.805 120.500 -0.206 0.000 2.096 97 R HA -0.214 4.165 4.340 0.065 0.000 0.235 97 R C 2.104 178.380 176.300 -0.040 0.000 1.127 97 R CA 1.910 57.937 56.100 -0.122 0.000 0.968 97 R CB -0.668 29.590 30.300 -0.070 0.000 0.861 97 R HN 0.407 nan 8.270 nan 0.000 0.440 98 N N 0.284 118.971 118.700 -0.023 0.000 2.043 98 N HA -0.142 4.637 4.740 0.065 0.000 0.193 98 N C 1.902 177.408 175.510 -0.006 0.000 1.037 98 N CA 1.863 54.909 53.050 -0.008 0.000 0.851 98 N CB -0.478 37.999 38.487 -0.016 0.000 1.027 98 N HN 0.202 nan 8.380 nan 0.000 0.422 99 G N 0.395 109.189 108.800 -0.009 0.000 2.450 99 G HA2 -0.161 3.838 3.960 0.065 0.000 0.220 99 G HA3 -0.161 3.838 3.960 0.065 0.000 0.220 99 G C 1.367 176.270 174.900 0.005 0.000 1.130 99 G CA 0.805 45.907 45.100 0.004 0.000 0.760 99 G HN 0.293 nan 8.290 nan 0.000 0.557 100 I N 1.232 121.799 120.570 -0.005 0.000 2.277 100 I HA -0.050 4.159 4.170 0.065 0.000 0.243 100 I C 2.273 178.406 176.117 0.027 0.000 1.094 100 I CA 1.414 62.714 61.300 -0.001 0.000 1.393 100 I CB -0.999 36.994 38.000 -0.012 0.000 1.078 100 I HN 0.189 nan 8.210 nan 0.000 0.417 101 D N 1.315 121.742 120.400 0.046 0.000 2.117 101 D HA -0.203 4.476 4.640 0.065 0.000 0.198 101 D C 1.907 178.322 176.300 0.192 0.000 0.982 101 D CA 1.579 55.645 54.000 0.110 0.000 0.828 101 D CB -0.121 40.745 40.800 0.111 0.000 0.967 101 D HN 0.542 nan 8.370 nan 0.000 0.464 102 N N -0.360 118.404 118.700 0.106 0.000 2.331 102 N HA -0.104 4.675 4.740 0.065 0.000 0.180 102 N C 1.872 177.447 175.510 0.108 0.000 1.019 102 N CA 0.765 53.875 53.050 0.100 0.000 0.881 102 N CB -0.145 38.354 38.487 0.021 0.000 0.972 102 N HN 0.156 nan 8.380 nan 0.000 0.435 103 A N 1.662 124.519 122.820 0.062 0.000 1.968 103 A HA 0.050 4.409 4.320 0.065 0.000 0.217 103 A C 2.280 179.875 177.584 0.019 0.000 1.169 103 A CA 0.542 52.597 52.037 0.030 0.000 0.638 103 A CB -0.565 18.434 19.000 -0.001 0.000 0.812 103 A HN 0.260 nan 8.150 nan 0.000 0.446 104 L N -1.646 119.591 121.223 0.024 0.000 2.093 104 L HA -0.172 4.206 4.340 0.065 0.000 0.208 104 L C 2.510 179.336 176.870 -0.074 0.000 1.085 104 L CA 1.387 56.198 54.840 -0.049 0.000 0.755 104 L CB -0.601 41.421 42.059 -0.061 0.000 0.904 104 L HN 0.453 nan 8.230 nan 0.000 0.435 105 H N -0.934 118.141 119.070 0.007 0.000 2.357 105 H HA -0.195 4.399 4.556 0.064 0.000 0.301 105 H C 1.933 177.261 175.328 -0.001 0.000 1.082 105 H CA 1.849 57.944 56.048 0.078 0.000 1.342 105 H CB -0.012 29.810 29.762 0.101 0.000 1.389 105 H HN 0.287 nan 8.280 nan 0.000 0.511 106 D N 0.105 120.565 120.400 0.099 0.000 2.097 106 D HA -0.154 4.525 4.640 0.065 0.000 0.195 106 D C 2.268 178.554 176.300 -0.025 0.000 0.989 106 D CA 0.813 54.831 54.000 0.031 0.000 0.827 106 D CB -0.249 40.572 40.800 0.035 0.000 0.966 106 D HN 0.300 nan 8.370 nan 0.000 0.456 107 L N -0.166 121.026 121.223 -0.051 0.000 1.989 107 L HA -0.237 4.142 4.340 0.065 0.000 0.211 107 L C 2.390 179.172 176.870 -0.146 0.000 1.071 107 L CA 1.533 56.326 54.840 -0.078 0.000 0.749 107 L CB -0.339 41.657 42.059 -0.104 0.000 0.890 107 L HN 0.304 nan 8.230 nan 0.000 0.431 108 C N -0.484 118.610 119.300 -0.343 0.000 2.413 108 C HA -0.159 4.340 4.460 0.065 0.000 0.276 108 C C 3.046 177.802 174.990 -0.391 0.000 1.248 108 C CA 0.699 59.330 59.018 -0.645 0.000 1.742 108 C CB -1.274 25.819 27.740 -1.079 0.000 2.017 108 C HN 0.717 nan 8.230 nan 0.000 0.481 109 A N 0.549 123.170 122.820 -0.333 0.000 1.877 109 A HA -0.195 4.164 4.320 0.065 0.000 0.216 109 A C 2.156 179.691 177.584 -0.082 0.000 1.186 109 A CA 1.676 53.577 52.037 -0.226 0.000 0.620 109 A CB -0.473 18.455 19.000 -0.120 0.000 0.822 109 A HN 0.685 nan 8.150 nan 0.000 0.443 110 K N -1.745 118.636 120.400 -0.032 0.000 2.063 110 K HA -0.187 4.172 4.320 0.065 0.000 0.208 110 K C 1.963 178.591 176.600 0.047 0.000 1.048 110 K CA 1.750 58.044 56.287 0.013 0.000 0.928 110 K CB -0.416 32.104 32.500 0.033 0.000 0.713 110 K HN 0.574 nan 8.250 nan 0.000 0.442 111 Y N 1.469 121.752 120.300 -0.028 0.000 2.207 111 Y HA -0.179 4.410 4.550 0.065 0.000 0.287 111 Y C 1.516 177.437 175.900 0.034 0.000 1.156 111 Y CA 1.462 59.584 58.100 0.035 0.000 1.182 111 Y CB -0.001 38.537 38.460 0.130 0.000 0.979 111 Y HN -0.038 nan 8.280 nan 0.000 0.521 112 L N -0.045 121.204 121.223 0.044 0.000 2.592 112 L HA 0.066 4.445 4.340 0.065 0.000 0.227 112 L C 0.369 177.197 176.870 -0.071 0.000 1.127 112 L CA 0.743 55.557 54.840 -0.043 0.000 0.884 112 L CB -0.351 41.717 42.059 0.015 0.000 1.065 112 L HN 0.129 nan 8.230 nan 0.000 0.457 113 D N 1.520 121.882 120.400 -0.064 0.000 2.699 113 D HA -0.201 4.478 4.640 0.065 0.000 0.239 113 D C -0.307 175.976 176.300 -0.029 0.000 1.136 113 D CA 0.760 54.732 54.000 -0.047 0.000 0.668 113 D CB -0.852 39.913 40.800 -0.059 0.000 1.060 113 D HN 0.540 nan 8.370 nan 0.000 0.429 114 I N -4.088 116.464 120.570 -0.030 0.000 3.174 114 I HA 0.623 4.831 4.170 0.065 0.000 0.313 114 I C 0.013 176.117 176.117 -0.021 0.000 1.155 114 I CA -1.126 60.166 61.300 -0.014 0.000 0.977 114 I CB 1.929 39.927 38.000 -0.003 0.000 1.248 114 I HN -0.011 nan 8.210 nan 0.000 0.453 115 S N 1.169 116.866 115.700 -0.005 0.000 2.584 115 S HA 0.279 4.788 4.470 0.065 0.000 0.273 115 S C 0.941 175.483 174.600 -0.096 0.000 1.311 115 S CA -0.523 57.650 58.200 -0.044 0.000 1.034 115 S CB 1.436 64.648 63.200 0.019 0.000 0.939 115 S HN 0.514 nan 8.310 nan 0.000 0.513 116 V N 4.762 124.512 119.914 -0.273 0.000 2.568 116 V HA -0.127 4.031 4.120 0.065 0.000 0.253 116 V C 2.548 178.591 176.094 -0.086 0.000 1.072 116 V CA 2.203 64.402 62.300 -0.168 0.000 1.084 116 V CB -1.033 30.614 31.823 -0.293 0.000 0.676 116 V HN 0.927 nan 8.190 nan 0.000 0.469 117 S N -0.050 115.539 115.700 -0.185 0.000 2.365 117 S HA -0.228 4.281 4.470 0.065 0.000 0.225 117 S C 1.631 176.307 174.600 0.126 0.000 1.039 117 S CA 1.694 59.949 58.200 0.091 0.000 1.033 117 S CB -0.380 62.952 63.200 0.218 0.000 0.887 117 S HN 0.647 nan 8.310 nan 0.000 0.447 118 D N -0.372 120.102 120.400 0.123 0.000 2.378 118 D HA 0.040 4.719 4.640 0.065 0.000 0.227 118 D C 0.894 177.351 176.300 0.263 0.000 1.012 118 D CA 0.386 54.478 54.000 0.154 0.000 0.905 118 D CB -0.085 40.785 40.800 0.117 0.000 0.895 118 D HN 0.440 nan 8.370 nan 0.000 0.532 119 F N 0.008 119.996 119.950 0.062 0.000 2.678 119 F HA 0.192 4.758 4.527 0.065 0.000 0.305 119 F C 1.312 177.189 175.800 0.129 0.000 1.090 119 F CA -0.025 58.032 58.000 0.096 0.000 1.272 119 F CB 0.571 39.629 39.000 0.096 0.000 1.060 119 F HN -0.175 nan 8.300 nan 0.000 0.576 120 L N -0.597 120.712 121.223 0.143 0.000 2.906 120 L HA 0.417 4.796 4.340 0.065 0.000 0.255 120 L C 1.230 178.156 176.870 0.093 0.000 1.166 120 L CA 0.651 55.532 54.840 0.070 0.000 0.977 120 L CB 0.642 42.744 42.059 0.072 0.000 1.313 120 L HN 0.241 nan 8.230 nan 0.000 0.549 121 G N -0.685 108.176 108.800 0.102 0.000 2.192 121 G HA2 0.008 4.007 3.960 0.065 0.000 0.193 121 G HA3 0.008 4.007 3.960 0.065 0.000 0.193 121 G C 0.596 175.548 174.900 0.087 0.000 0.999 121 G CA -0.281 44.877 45.100 0.095 0.000 0.659 121 G HN 0.752 nan 8.290 nan 0.000 0.503 122 G N -0.409 108.451 108.800 0.099 0.000 2.508 122 G HA2 0.194 4.193 3.960 0.065 0.000 0.220 122 G HA3 0.194 4.193 3.960 0.065 0.000 0.220 122 G C -0.506 174.446 174.900 0.087 0.000 1.287 122 G CA 0.089 45.243 45.100 0.089 0.000 0.916 122 G HN 0.944 nan 8.290 nan 0.000 0.574 123 R N -0.788 119.754 120.500 0.070 0.000 2.637 123 R HA 0.656 5.034 4.340 0.065 0.000 0.291 123 R C 0.610 176.934 176.300 0.041 0.000 0.963 123 R CA -0.377 55.759 56.100 0.059 0.000 0.901 123 R CB 1.587 31.921 30.300 0.055 0.000 1.160 123 R HN 0.518 nan 8.270 nan 0.000 0.457 124 V N 1.397 121.332 119.914 0.034 0.000 3.455 124 V HA 0.076 4.234 4.120 0.065 0.000 0.250 124 V C 0.307 176.408 176.094 0.012 0.000 1.230 124 V CA 0.974 63.288 62.300 0.023 0.000 1.105 124 V CB 0.158 31.997 31.823 0.026 0.000 0.850 124 V HN 0.723 nan 8.190 nan 0.000 0.461 125 K N -1.141 119.264 120.400 0.009 0.000 2.533 125 K HA 0.491 4.850 4.320 0.065 0.000 0.284 125 K C -0.535 176.053 176.600 -0.020 0.000 1.025 125 K CA -0.715 55.565 56.287 -0.012 0.000 0.900 125 K CB 1.458 33.948 32.500 -0.016 0.000 1.519 125 K HN -0.281 nan 8.250 nan 0.000 0.432 126 E N 0.494 120.662 120.200 -0.054 0.000 2.473 126 E HA 0.086 4.475 4.350 0.065 0.000 0.204 126 E C -0.551 175.962 176.600 -0.145 0.000 0.994 126 E CA 0.501 56.868 56.400 -0.056 0.000 0.945 126 E CB 0.574 30.262 29.700 -0.021 0.000 0.990 126 E HN 0.584 nan 8.360 nan 0.000 0.493 127 K N 0.499 120.770 120.400 -0.215 0.000 2.556 127 K HA 0.583 4.942 4.320 0.065 0.000 0.274 127 K C -0.650 175.897 176.600 -0.088 0.000 0.966 127 K CA -0.892 55.203 56.287 -0.319 0.000 0.865 127 K CB 1.730 33.732 32.500 -0.830 0.000 1.444 127 K HN -0.042 nan 8.250 nan 0.000 0.433 128 I N -1.510 119.062 120.570 0.002 0.000 2.582 128 I HA 0.516 4.725 4.170 0.065 0.000 0.292 128 I C -0.918 175.251 176.117 0.087 0.000 1.066 128 I CA -1.092 60.256 61.300 0.080 0.000 1.053 128 I CB 2.075 40.096 38.000 0.036 0.000 1.241 128 I HN 0.545 nan 8.210 nan 0.000 0.421 129 K N 5.021 125.411 120.400 -0.018 0.000 2.401 129 K HA 0.451 4.810 4.320 0.065 0.000 0.278 129 K C -0.513 176.010 176.600 -0.127 0.000 1.018 129 K CA -0.047 56.033 56.287 -0.344 0.000 0.981 129 K CB 0.798 33.056 32.500 -0.404 0.000 0.933 129 K HN 0.639 nan 8.250 nan 0.000 0.477 130 V N 1.000 120.858 119.914 -0.092 0.000 3.156 130 V HA 0.754 4.912 4.120 0.065 0.000 0.311 130 V C -0.739 175.351 176.094 -0.007 0.000 1.208 130 V CA -0.889 61.425 62.300 0.022 0.000 1.063 130 V CB 1.320 33.246 31.823 0.172 0.000 1.098 130 V HN 1.017 nan 8.190 nan 0.000 0.452 131 C N -0.010 119.274 119.300 -0.028 0.000 2.802 131 C HA 0.814 5.313 4.460 0.065 0.000 0.307 131 C C -0.777 174.101 174.990 -0.187 0.000 1.222 131 C CA -0.817 58.137 59.018 -0.107 0.000 1.580 131 C CB 0.794 28.475 27.740 -0.098 0.000 2.119 131 C HN 1.116 nan 8.230 nan 0.000 0.479 132 Y N 3.826 123.839 120.300 -0.478 0.000 2.308 132 Y HA 0.637 5.227 4.550 0.067 0.000 0.329 132 Y C -2.136 173.639 175.900 -0.207 0.000 1.111 132 Y CA -1.891 55.904 58.100 -0.508 0.000 1.179 132 Y CB 1.600 39.575 38.460 -0.807 0.000 1.201 132 Y HN 0.644 nan 8.280 nan 0.000 0.483 133 P HA 0.213 nan 4.420 nan 0.000 0.284 133 P C -1.171 175.875 177.300 -0.423 0.000 1.253 133 P CA -0.199 62.607 63.100 -0.490 0.000 0.800 133 P CB 1.861 33.125 31.700 -0.727 0.000 0.961 134 I N 4.118 124.494 120.570 -0.323 0.000 2.390 134 I HA 0.291 4.500 4.170 0.065 0.000 0.283 134 I C 0.231 176.137 176.117 -0.351 0.000 1.016 134 I CA -0.773 60.365 61.300 -0.270 0.000 1.151 134 I CB -0.112 37.724 38.000 -0.272 0.000 1.293 134 I HN 0.175 nan 8.210 nan 0.000 0.458 135 F N 4.936 124.849 119.950 -0.061 0.000 2.496 135 F HA 0.274 4.839 4.527 0.062 0.000 0.344 135 F C 1.324 176.998 175.800 -0.209 0.000 1.155 135 F CA -0.448 57.507 58.000 -0.075 0.000 1.302 135 F CB 0.352 39.235 39.000 -0.195 0.000 1.159 135 F HN 0.421 nan 8.300 nan 0.000 0.595 136 R N 0.973 121.499 120.500 0.043 0.000 2.640 136 R HA 0.099 4.478 4.340 0.065 0.000 0.270 136 R C -1.377 174.844 176.300 -0.131 0.000 1.024 136 R CA -0.349 55.735 56.100 -0.026 0.000 1.085 136 R CB -0.114 30.204 30.300 0.031 0.000 0.963 136 R HN 0.555 nan 8.270 nan 0.000 0.426 137 H N 1.749 120.751 119.070 -0.114 0.000 2.527 137 H HA 0.247 4.841 4.556 0.065 0.000 0.321 137 H C 0.380 175.609 175.328 -0.165 0.000 1.087 137 H CA -0.686 55.303 56.048 -0.098 0.000 1.337 137 H CB 1.522 31.228 29.762 -0.094 0.000 1.440 137 H HN 0.567 nan 8.280 nan 0.000 0.490 138 R N 1.980 122.396 120.500 -0.140 0.000 2.307 138 R HA 0.196 4.575 4.340 0.065 0.000 0.200 138 R C -0.607 175.148 176.300 -0.909 0.000 0.893 138 R CA 0.296 56.059 56.100 -0.561 0.000 1.042 138 R CB 0.657 30.497 30.300 -0.766 0.000 1.059 138 R HN 0.356 nan 8.270 nan 0.000 0.530 139 F N -1.701 118.264 119.950 0.025 0.000 2.588 139 F HA 0.279 4.845 4.527 0.065 0.000 0.310 139 F C 1.157 176.991 175.800 0.056 0.000 1.082 139 F CA -0.911 57.104 58.000 0.025 0.000 0.929 139 F CB 1.889 40.896 39.000 0.011 0.000 1.254 139 F HN -0.318 nan 8.300 nan 0.000 0.455 140 S N 0.202 116.023 115.700 0.203 0.000 2.419 140 S HA -0.152 4.357 4.470 0.065 0.000 0.235 140 S C 1.680 176.368 174.600 0.148 0.000 1.019 140 S CA 1.461 59.737 58.200 0.127 0.000 0.982 140 S CB -0.289 62.958 63.200 0.078 0.000 0.789 140 S HN 0.723 nan 8.310 nan 0.000 0.490 141 E N 1.382 121.681 120.200 0.166 0.000 2.478 141 E HA -0.099 4.289 4.350 0.065 0.000 0.198 141 E C 0.882 177.562 176.600 0.134 0.000 1.046 141 E CA 0.564 57.034 56.400 0.116 0.000 0.870 141 E CB -0.308 29.427 29.700 0.059 0.000 0.818 141 E HN 0.620 nan 8.360 nan 0.000 0.527 142 E N 0.731 121.053 120.200 0.203 0.000 2.447 142 E HA 0.017 4.406 4.350 0.065 0.000 0.195 142 E C 1.944 178.700 176.600 0.260 0.000 1.028 142 E CA 0.079 56.590 56.400 0.186 0.000 0.876 142 E CB 0.340 30.136 29.700 0.160 0.000 0.885 142 E HN 0.024 nan 8.360 nan 0.000 0.500 143 V N 1.437 121.552 119.914 0.335 0.000 2.233 143 V HA -0.282 3.877 4.120 0.065 0.000 0.247 143 V C 2.259 178.514 176.094 0.269 0.000 1.050 143 V CA 2.037 64.552 62.300 0.357 0.000 1.010 143 V CB -0.394 31.536 31.823 0.179 0.000 0.637 143 V HN 0.174 nan 8.190 nan 0.000 0.444 144 E N 0.300 120.597 120.200 0.162 0.000 2.086 144 E HA -0.248 4.141 4.350 0.065 0.000 0.200 144 E C 2.511 179.186 176.600 0.125 0.000 1.012 144 E CA 1.925 58.395 56.400 0.117 0.000 0.812 144 E CB -0.690 29.055 29.700 0.076 0.000 0.743 144 E HN 0.486 nan 8.360 nan 0.000 0.453 145 S N -0.431 115.339 115.700 0.117 0.000 2.359 145 S HA -0.186 4.323 4.470 0.065 0.000 0.224 145 S C 1.707 176.376 174.600 0.116 0.000 1.035 145 S CA 1.781 60.039 58.200 0.097 0.000 1.018 145 S CB -0.453 62.791 63.200 0.074 0.000 0.876 145 S HN 0.405 nan 8.310 nan 0.000 0.448 146 N N 0.353 119.144 118.700 0.151 0.000 2.381 146 N HA 0.061 4.840 4.740 0.065 0.000 0.182 146 N C 1.650 177.320 175.510 0.268 0.000 1.025 146 N CA 0.820 53.971 53.050 0.168 0.000 0.888 146 N CB -0.140 38.400 38.487 0.089 0.000 0.965 146 N HN 0.359 nan 8.380 nan 0.000 0.438 147 L N 0.611 121.997 121.223 0.271 0.000 2.156 147 L HA -0.130 4.249 4.340 0.065 0.000 0.208 147 L C 1.483 178.438 176.870 0.142 0.000 1.095 147 L CA 0.875 55.834 54.840 0.200 0.000 0.770 147 L CB -0.216 41.933 42.059 0.149 0.000 0.914 147 L HN 0.189 nan 8.230 nan 0.000 0.439 148 D N -0.385 120.084 120.400 0.116 0.000 2.144 148 D HA -0.140 4.539 4.640 0.065 0.000 0.200 148 D C 2.292 178.625 176.300 0.056 0.000 0.978 148 D CA 1.093 55.145 54.000 0.086 0.000 0.833 148 D CB -0.044 40.796 40.800 0.067 0.000 0.961 148 D HN 0.136 nan 8.370 nan 0.000 0.470 149 V N 0.958 120.902 119.914 0.049 0.000 2.295 149 V HA -0.215 3.944 4.120 0.065 0.000 0.246 149 V C 2.732 178.795 176.094 -0.052 0.000 1.049 149 V CA 1.062 63.368 62.300 0.010 0.000 1.024 149 V CB -0.613 31.254 31.823 0.074 0.000 0.648 149 V HN 0.040 nan 8.190 nan 0.000 0.447 150 V N -0.009 119.818 119.914 -0.146 0.000 2.233 150 V HA -0.321 3.838 4.120 0.065 0.000 0.247 150 V C 2.584 178.522 176.094 -0.259 0.000 1.050 150 V CA 2.608 64.615 62.300 -0.487 0.000 1.010 150 V CB -0.782 30.584 31.823 -0.762 0.000 0.637 150 V HN 0.474 nan 8.190 nan 0.000 0.444 151 R N -0.371 120.091 120.500 -0.064 0.000 2.096 151 R HA -0.270 4.109 4.340 0.065 0.000 0.240 151 R C 2.481 178.843 176.300 0.104 0.000 1.139 151 R CA 2.369 58.577 56.100 0.179 0.000 0.952 151 R CB -0.342 30.154 30.300 0.327 0.000 0.854 151 R HN 0.672 nan 8.270 nan 0.000 0.436 152 Q N -0.119 119.713 119.800 0.053 0.000 2.046 152 Q HA -0.164 4.215 4.340 0.065 0.000 0.200 152 Q C 1.467 177.479 176.000 0.019 0.000 0.975 152 Q CA 1.406 57.225 55.803 0.026 0.000 0.836 152 Q CB 0.166 28.897 28.738 -0.011 0.000 0.896 152 Q HN 0.133 nan 8.270 nan 0.000 0.428 153 K N 0.619 121.016 120.400 -0.006 0.000 2.097 153 K HA -0.119 4.240 4.320 0.065 0.000 0.205 153 K C 2.102 178.806 176.600 0.173 0.000 1.050 153 K CA 0.552 56.844 56.287 0.008 0.000 0.938 153 K CB -0.604 31.735 32.500 -0.268 0.000 0.718 153 K HN 0.249 nan 8.250 nan 0.000 0.442 154 L N 2.116 123.466 121.223 0.212 0.000 2.042 154 L HA -0.161 4.218 4.340 0.065 0.000 0.210 154 L C 2.229 179.163 176.870 0.107 0.000 1.076 154 L CA 1.937 56.880 54.840 0.172 0.000 0.749 154 L CB -0.580 41.538 42.059 0.097 0.000 0.893 154 L HN 0.289 nan 8.230 nan 0.000 0.432 155 E N -0.917 119.342 120.200 0.099 0.000 2.153 155 E HA -0.261 4.128 4.350 0.065 0.000 0.194 155 E C 1.967 178.599 176.600 0.054 0.000 0.988 155 E CA 1.214 57.660 56.400 0.076 0.000 0.811 155 E CB -0.101 29.642 29.700 0.072 0.000 0.746 155 E HN 0.723 nan 8.360 nan 0.000 0.466 156 Q N -1.356 118.482 119.800 0.064 0.000 2.444 156 Q HA 0.100 4.479 4.340 0.065 0.000 0.206 156 Q C 1.003 176.984 176.000 -0.032 0.000 0.948 156 Q CA 0.482 56.315 55.803 0.050 0.000 0.946 156 Q CB 0.881 29.684 28.738 0.110 0.000 1.027 156 Q HN 0.482 nan 8.270 nan 0.000 0.513 157 G N -0.007 108.762 108.800 -0.051 0.000 2.336 157 G HA2 -0.206 3.792 3.960 0.065 0.000 0.194 157 G HA3 -0.206 3.792 3.960 0.065 0.000 0.194 157 G C -0.212 174.519 174.900 -0.282 0.000 0.999 157 G CA -0.766 44.230 45.100 -0.174 0.000 0.669 157 G HN 0.236 nan 8.290 nan 0.000 0.482 158 F N 3.243 123.121 119.950 -0.120 0.000 2.434 158 F HA 0.384 4.950 4.527 0.065 0.000 0.358 158 F C 1.297 176.914 175.800 -0.304 0.000 1.136 158 F CA -0.027 57.806 58.000 -0.277 0.000 1.157 158 F CB 1.026 39.744 39.000 -0.470 0.000 1.167 158 F HN 0.183 nan 8.300 nan 0.000 0.539 159 D N 1.158 121.505 120.400 -0.089 0.000 2.369 159 D HA 0.053 4.732 4.640 0.065 0.000 0.211 159 D C -0.019 176.278 176.300 -0.006 0.000 1.077 159 D CA 0.458 54.459 54.000 0.002 0.000 0.842 159 D CB 0.171 40.980 40.800 0.015 0.000 0.947 159 D HN 0.173 nan 8.370 nan 0.000 0.509 160 V N 0.920 120.722 119.914 -0.187 0.000 2.540 160 V HA 0.478 4.637 4.120 0.065 0.000 0.302 160 V C -0.729 175.159 176.094 -0.342 0.000 1.035 160 V CA -0.768 61.462 62.300 -0.117 0.000 0.873 160 V CB 1.364 33.130 31.823 -0.096 0.000 0.992 160 V HN -0.073 nan 8.190 nan 0.000 0.428 161 F N 2.815 122.770 119.950 0.008 0.000 2.740 161 F HA 0.860 5.425 4.527 0.064 0.000 0.357 161 F C 0.266 176.035 175.800 -0.052 0.000 1.141 161 F CA -1.134 56.866 58.000 -0.001 0.000 1.044 161 F CB 1.839 40.859 39.000 0.035 0.000 1.430 161 F HN 0.483 nan 8.300 nan 0.000 0.518 162 R N 0.594 121.161 120.500 0.112 0.000 2.668 162 R HA 0.788 5.167 4.340 0.065 0.000 0.272 162 R C -2.412 173.816 176.300 -0.120 0.000 1.019 162 R CA -0.948 55.117 56.100 -0.058 0.000 0.894 162 R CB 2.011 32.191 30.300 -0.199 0.000 1.228 162 R HN 0.577 nan 8.270 nan 0.000 0.460 163 L N 2.259 123.425 121.223 -0.096 0.000 2.341 163 L HA 0.486 4.865 4.340 0.065 0.000 0.278 163 L C -1.540 175.181 176.870 -0.248 0.000 1.005 163 L CA -0.728 54.031 54.840 -0.136 0.000 0.818 163 L CB 1.439 43.509 42.059 0.018 0.000 1.259 163 L HN 0.611 nan 8.230 nan 0.000 0.418 164 Y N 4.764 124.960 120.300 -0.174 0.000 2.336 164 Y HA 0.526 5.114 4.550 0.063 0.000 0.335 164 Y C 0.495 176.277 175.900 -0.196 0.000 1.046 164 Y CA 0.104 58.111 58.100 -0.156 0.000 1.198 164 Y CB 1.203 39.601 38.460 -0.102 0.000 1.182 164 Y HN 0.530 nan 8.280 nan 0.000 0.502 165 V N -0.263 119.541 119.914 -0.183 0.000 3.119 165 V HA 0.995 5.154 4.120 0.065 0.000 0.311 165 V C 0.504 176.439 176.094 -0.264 0.000 1.259 165 V CA -0.271 61.848 62.300 -0.302 0.000 1.067 165 V CB 1.509 32.995 31.823 -0.562 0.000 1.123 165 V HN 0.860 nan 8.190 nan 0.000 0.463 166 G N 0.108 108.822 108.800 -0.144 0.000 2.352 166 G HA2 -0.203 3.795 3.960 0.065 0.000 0.204 166 G HA3 -0.203 3.795 3.960 0.065 0.000 0.204 166 G C 0.722 175.679 174.900 0.095 0.000 1.004 166 G CA 0.423 45.594 45.100 0.119 0.000 0.648 166 G HN 0.791 nan 8.290 nan 0.000 0.491 167 K N -0.217 120.193 120.400 0.018 0.000 2.211 167 K HA 0.128 4.487 4.320 0.065 0.000 0.201 167 K C 0.547 177.106 176.600 -0.069 0.000 1.052 167 K CA 0.740 57.013 56.287 -0.022 0.000 0.973 167 K CB 0.195 32.648 32.500 -0.077 0.000 0.766 167 K HN 0.209 nan 8.250 nan 0.000 0.466 168 N N 0.902 119.556 118.700 -0.077 0.000 2.675 168 N HA 0.117 4.896 4.740 0.065 0.000 0.254 168 N C 0.331 175.802 175.510 -0.065 0.000 1.224 168 N CA -0.046 52.951 53.050 -0.089 0.000 0.777 168 N CB 0.659 39.060 38.487 -0.143 0.000 1.256 168 N HN -0.040 nan 8.380 nan 0.000 0.531 169 L N 0.536 121.738 121.223 -0.035 0.000 2.189 169 L HA -0.162 4.217 4.340 0.065 0.000 0.214 169 L C 1.239 178.082 176.870 -0.046 0.000 1.097 169 L CA 1.046 55.868 54.840 -0.030 0.000 0.764 169 L CB -0.011 42.054 42.059 0.011 0.000 0.900 169 L HN 0.375 nan 8.230 nan 0.000 0.436 170 D N 0.193 120.569 120.400 -0.041 0.000 2.097 170 D HA -0.119 4.560 4.640 0.065 0.000 0.197 170 D C 2.266 178.525 176.300 -0.069 0.000 0.984 170 D CA 1.517 55.494 54.000 -0.038 0.000 0.826 170 D CB 0.027 40.814 40.800 -0.022 0.000 0.973 170 D HN 0.315 nan 8.370 nan 0.000 0.460 171 A N 1.263 124.031 122.820 -0.086 0.000 1.930 171 A HA -0.165 4.193 4.320 0.065 0.000 0.217 171 A C 1.803 179.231 177.584 -0.260 0.000 1.175 171 A CA 1.468 53.425 52.037 -0.134 0.000 0.627 171 A CB -0.290 18.665 19.000 -0.075 0.000 0.815 171 A HN 0.017 nan 8.150 nan 0.000 0.443 172 D N -0.366 119.906 120.400 -0.214 0.000 2.087 172 D HA -0.194 4.485 4.640 0.065 0.000 0.192 172 D C 1.853 178.015 176.300 -0.231 0.000 0.993 172 D CA 1.731 55.583 54.000 -0.246 0.000 0.828 172 D CB -0.537 40.134 40.800 -0.215 0.000 0.968 172 D HN 0.689 nan 8.370 nan 0.000 0.448 173 E N 0.565 120.655 120.200 -0.183 0.000 2.118 173 E HA -0.215 4.173 4.350 0.065 0.000 0.195 173 E C 1.957 178.383 176.600 -0.289 0.000 0.992 173 E CA 1.070 57.356 56.400 -0.190 0.000 0.804 173 E CB 0.083 29.782 29.700 -0.001 0.000 0.741 173 E HN 0.289 nan 8.360 nan 0.000 0.458 174 E N -0.493 119.593 120.200 -0.190 0.000 2.051 174 E HA -0.210 4.179 4.350 0.065 0.000 0.192 174 E C 1.868 178.340 176.600 -0.213 0.000 0.991 174 E CA 1.134 57.434 56.400 -0.167 0.000 0.799 174 E CB -0.232 29.406 29.700 -0.103 0.000 0.748 174 E HN 0.328 nan 8.360 nan 0.000 0.449 175 F N 1.501 121.222 119.950 -0.382 0.000 2.046 175 F HA -0.220 4.347 4.527 0.066 0.000 0.297 175 F C 2.011 177.619 175.800 -0.320 0.000 1.123 175 F CA 1.586 59.374 58.000 -0.353 0.000 1.199 175 F CB -0.440 38.246 39.000 -0.524 0.000 0.972 175 F HN -0.007 nan 8.300 nan 0.000 0.474 176 L N -0.433 120.531 121.223 -0.431 0.000 2.043 176 L HA -0.286 4.093 4.340 0.065 0.000 0.212 176 L C 2.809 179.232 176.870 -0.746 0.000 1.075 176 L CA 1.709 56.187 54.840 -0.603 0.000 0.752 176 L CB -1.121 40.561 42.059 -0.629 0.000 0.891 176 L HN 0.315 nan 8.230 nan 0.000 0.432 177 S N -0.512 114.678 115.700 -0.851 0.000 2.356 177 S HA -0.158 4.350 4.470 0.065 0.000 0.223 177 S C 2.226 176.662 174.600 -0.274 0.000 1.032 177 S CA 1.003 58.890 58.200 -0.521 0.000 1.005 177 S CB -0.068 62.953 63.200 -0.298 0.000 0.867 177 S HN 0.275 nan 8.310 nan 0.000 0.449 178 R N 0.678 120.998 120.500 -0.299 0.000 2.096 178 R HA 0.012 4.391 4.340 0.065 0.000 0.235 178 R C 2.315 178.483 176.300 -0.220 0.000 1.127 178 R CA 1.133 57.099 56.100 -0.224 0.000 0.968 178 R CB -1.465 28.714 30.300 -0.200 0.000 0.861 178 R HN 0.414 nan 8.270 nan 0.000 0.440 179 V N 1.515 121.213 119.914 -0.359 0.000 2.237 179 V HA -0.247 3.911 4.120 0.065 0.000 0.245 179 V C 2.606 178.701 176.094 0.002 0.000 1.046 179 V CA 1.892 64.083 62.300 -0.182 0.000 1.007 179 V CB -0.510 31.027 31.823 -0.477 0.000 0.638 179 V HN 0.317 nan 8.190 nan 0.000 0.445 180 K N 0.198 120.558 120.400 -0.067 0.000 2.044 180 K HA -0.324 4.035 4.320 0.065 0.000 0.210 180 K C 2.177 178.785 176.600 0.014 0.000 1.049 180 K CA 2.357 58.659 56.287 0.026 0.000 0.927 180 K CB -0.215 32.333 32.500 0.081 0.000 0.713 180 K HN 0.530 nan 8.250 nan 0.000 0.443 181 E N 0.929 121.110 120.200 -0.032 0.000 2.070 181 E HA -0.260 4.129 4.350 0.065 0.000 0.197 181 E C 1.845 178.380 176.600 -0.108 0.000 1.004 181 E CA 2.177 58.544 56.400 -0.055 0.000 0.805 181 E CB -0.123 29.532 29.700 -0.075 0.000 0.744 181 E HN 0.494 nan 8.360 nan 0.000 0.451 182 E N -1.885 118.205 120.200 -0.183 0.000 2.140 182 E HA -0.033 4.356 4.350 0.065 0.000 0.191 182 E C 1.157 177.423 176.600 -0.557 0.000 0.973 182 E CA 0.647 56.794 56.400 -0.422 0.000 0.829 182 E CB 0.000 29.300 29.700 -0.667 0.000 0.781 182 E HN 0.404 nan 8.360 nan 0.000 0.466 183 F N -0.227 119.685 119.950 -0.064 0.000 2.704 183 F HA 0.340 4.906 4.527 0.065 0.000 0.304 183 F C 1.470 177.261 175.800 -0.015 0.000 1.094 183 F CA 0.220 58.199 58.000 -0.036 0.000 1.275 183 F CB 0.523 39.498 39.000 -0.041 0.000 1.073 183 F HN 0.160 nan 8.300 nan 0.000 0.586 184 G N 1.435 110.308 108.800 0.121 0.000 2.634 184 G HA2 -0.419 3.579 3.960 0.065 0.000 0.309 184 G HA3 -0.419 3.579 3.960 0.065 0.000 0.309 184 G C 1.213 176.178 174.900 0.109 0.000 1.265 184 G CA 0.850 46.003 45.100 0.088 0.000 0.998 184 G HN 0.542 nan 8.290 nan 0.000 0.551 185 S N 0.338 116.093 115.700 0.090 0.000 2.631 185 S HA 0.191 4.699 4.470 0.065 0.000 0.217 185 S C 1.895 176.552 174.600 0.095 0.000 0.958 185 S CA 0.985 59.236 58.200 0.084 0.000 0.920 185 S CB 0.189 63.428 63.200 0.065 0.000 0.776 185 S HN 0.703 nan 8.310 nan 0.000 0.517 186 R N 1.084 121.660 120.500 0.127 0.000 2.115 186 R HA 0.067 4.446 4.340 0.065 0.000 0.230 186 R C 0.866 177.235 176.300 0.115 0.000 1.111 186 R CA 1.192 57.372 56.100 0.134 0.000 0.976 186 R CB -0.383 30.036 30.300 0.198 0.000 0.870 186 R HN 0.563 nan 8.270 nan 0.000 0.445 187 V N -1.351 118.626 119.914 0.105 0.000 2.667 187 V HA 0.540 4.698 4.120 0.065 0.000 0.308 187 V C -0.461 175.693 176.094 0.101 0.000 1.048 187 V CA -1.133 61.216 62.300 0.081 0.000 0.928 187 V CB 2.177 33.936 31.823 -0.107 0.000 1.004 187 V HN 0.025 nan 8.190 nan 0.000 0.444 188 R N 3.297 123.886 120.500 0.148 0.000 2.740 188 R HA 0.726 5.105 4.340 0.065 0.000 0.282 188 R C -1.196 175.203 176.300 0.166 0.000 0.969 188 R CA -0.791 55.377 56.100 0.114 0.000 0.918 188 R CB 2.453 32.793 30.300 0.066 0.000 1.175 188 R HN 0.807 nan 8.270 nan 0.000 0.464 189 I N 3.767 124.401 120.570 0.107 0.000 2.464 189 I HA 0.111 4.320 4.170 0.065 0.000 0.277 189 I C 0.855 176.944 176.117 -0.047 0.000 1.040 189 I CA -0.437 60.929 61.300 0.111 0.000 1.153 189 I CB 1.523 39.642 38.000 0.198 0.000 1.274 189 I HN 0.590 nan 8.210 nan 0.000 0.469 190 K N 3.499 123.869 120.400 -0.050 0.000 2.442 190 K HA 0.041 4.400 4.320 0.065 0.000 0.198 190 K C 0.393 176.867 176.600 -0.209 0.000 1.042 190 K CA 0.452 56.676 56.287 -0.106 0.000 0.958 190 K CB 0.111 32.579 32.500 -0.053 0.000 0.766 190 K HN 0.530 nan 8.250 nan 0.000 0.474 191 S N -1.025 114.513 115.700 -0.269 0.000 2.558 191 S HA 0.367 4.876 4.470 0.065 0.000 0.277 191 S C -1.741 172.704 174.600 -0.259 0.000 1.143 191 S CA -1.176 56.818 58.200 -0.342 0.000 0.865 191 S CB 0.382 63.450 63.200 -0.220 0.000 1.102 191 S HN 0.077 nan 8.310 nan 0.000 0.454 192 Y N 1.504 121.700 120.300 -0.175 0.000 2.342 192 Y HA 0.574 5.162 4.550 0.063 0.000 0.338 192 Y C 0.101 175.835 175.900 -0.276 0.000 0.965 192 Y CA -1.299 56.650 58.100 -0.253 0.000 1.159 192 Y CB 1.128 39.448 38.460 -0.233 0.000 1.157 192 Y HN 0.757 nan 8.280 nan 0.000 0.486 193 D N 2.694 122.970 120.400 -0.206 0.000 2.280 193 D HA 0.190 4.868 4.640 0.065 0.000 0.236 193 D C -0.140 176.085 176.300 -0.126 0.000 1.082 193 D CA -0.224 53.684 54.000 -0.154 0.000 0.834 193 D CB 0.749 41.361 40.800 -0.314 0.000 1.100 193 D HN 0.408 nan 8.370 nan 0.000 0.486 194 F N 1.199 121.174 119.950 0.042 0.000 2.754 194 F HA 0.007 4.571 4.527 0.062 0.000 0.297 194 F C 1.715 177.550 175.800 0.057 0.000 1.122 194 F CA -0.108 57.927 58.000 0.059 0.000 1.400 194 F CB 0.152 39.177 39.000 0.043 0.000 1.117 194 F HN 0.332 nan 8.300 nan 0.000 0.587 195 S N 0.739 116.523 115.700 0.139 0.000 3.641 195 S HA -0.282 4.227 4.470 0.065 0.000 0.346 195 S C 0.012 174.649 174.600 0.062 0.000 1.074 195 S CA 0.800 59.036 58.200 0.060 0.000 1.026 195 S CB -2.195 61.147 63.200 0.238 0.000 0.908 195 S HN 0.689 nan 8.310 nan 0.000 0.479 196 H N -3.216 115.992 119.070 0.230 0.000 2.921 196 H HA -0.192 4.410 4.556 0.077 0.000 0.281 196 H C 0.991 176.409 175.328 0.151 0.000 1.165 196 H CA 1.391 57.537 56.048 0.164 0.000 1.151 196 H CB -2.087 27.747 29.762 0.120 0.000 1.311 196 H HN 0.536 nan 8.280 nan 0.000 0.361 197 L N -0.101 121.276 121.223 0.258 0.000 2.395 197 L HA 0.069 4.448 4.340 0.065 0.000 0.218 197 L C 1.241 178.205 176.870 0.157 0.000 1.130 197 L CA 0.848 55.813 54.840 0.208 0.000 0.826 197 L CB 0.155 42.343 42.059 0.215 0.000 0.941 197 L HN 0.057 nan 8.230 nan 0.000 0.451 198 L N -0.978 120.325 121.223 0.133 0.000 2.342 198 L HA 0.321 4.700 4.340 0.065 0.000 0.271 198 L C -0.367 176.519 176.870 0.027 0.000 1.008 198 L CA -0.690 54.180 54.840 0.050 0.000 0.818 198 L CB 1.744 43.792 42.059 -0.018 0.000 1.296 198 L HN -0.030 nan 8.230 nan 0.000 0.427 199 N N 1.388 120.088 118.700 -0.001 0.000 2.482 199 N HA -0.001 4.777 4.740 0.065 0.000 0.260 199 N C 0.975 176.475 175.510 -0.016 0.000 1.236 199 N CA -0.348 52.700 53.050 -0.003 0.000 0.938 199 N CB 0.869 39.313 38.487 -0.072 0.000 1.128 199 N HN 0.740 nan 8.380 nan 0.000 0.448 200 W N 2.814 124.089 121.300 -0.041 0.000 2.321 200 W HA -0.222 4.475 4.660 0.061 0.000 0.306 200 W C 0.752 177.248 176.519 -0.038 0.000 1.217 200 W CA 0.874 58.184 57.345 -0.059 0.000 1.257 200 W CB -0.436 28.996 29.460 -0.048 0.000 1.145 200 W HN 0.493 nan 8.180 nan 0.000 0.509 201 K N 0.580 120.498 120.400 -0.803 0.000 2.211 201 K HA -0.135 4.223 4.320 0.065 0.000 0.203 201 K C 1.673 178.135 176.600 -0.230 0.000 1.050 201 K CA 1.736 57.614 56.287 -0.682 0.000 0.945 201 K CB -0.247 31.703 32.500 -0.917 0.000 0.732 201 K HN 0.158 nan 8.250 nan 0.000 0.451 202 D N 0.353 120.631 120.400 -0.203 0.000 2.149 202 D HA -0.094 4.585 4.640 0.065 0.000 0.201 202 D C 1.822 178.054 176.300 -0.113 0.000 0.972 202 D CA 0.898 54.826 54.000 -0.121 0.000 0.835 202 D CB 0.123 40.865 40.800 -0.097 0.000 0.966 202 D HN 0.158 nan 8.370 nan 0.000 0.476 203 A N 1.110 123.831 122.820 -0.166 0.000 1.902 203 A HA -0.238 4.121 4.320 0.065 0.000 0.217 203 A C 2.031 179.537 177.584 -0.131 0.000 1.181 203 A CA 1.710 53.518 52.037 -0.381 0.000 0.623 203 A CB -0.874 17.859 19.000 -0.444 0.000 0.818 203 A HN 0.226 nan 8.150 nan 0.000 0.443 204 H N 0.330 119.362 119.070 -0.064 0.000 2.352 204 H HA -0.088 4.507 4.556 0.064 0.000 0.299 204 H C 2.200 177.539 175.328 0.019 0.000 1.097 204 H CA 2.155 58.221 56.048 0.030 0.000 1.311 204 H CB -0.098 29.729 29.762 0.108 0.000 1.377 204 H HN 0.423 nan 8.280 nan 0.000 0.504 205 R N -0.127 120.313 120.500 -0.102 0.000 2.075 205 R HA 0.004 4.383 4.340 0.065 0.000 0.232 205 R C 2.544 178.816 176.300 -0.048 0.000 1.126 205 R CA 0.985 56.998 56.100 -0.145 0.000 0.963 205 R CB -0.564 29.680 30.300 -0.092 0.000 0.858 205 R HN 0.402 nan 8.270 nan 0.000 0.435 206 A N 1.771 124.600 122.820 0.016 0.000 1.873 206 A HA -0.109 4.250 4.320 0.065 0.000 0.215 206 A C 2.269 179.975 177.584 0.203 0.000 1.186 206 A CA 1.068 53.185 52.037 0.134 0.000 0.616 206 A CB -0.512 18.648 19.000 0.267 0.000 0.823 206 A HN 0.147 nan 8.150 nan 0.000 0.442 207 I N -0.544 120.150 120.570 0.207 0.000 2.163 207 I HA -0.308 3.901 4.170 0.065 0.000 0.243 207 I C 2.579 178.804 176.117 0.181 0.000 1.085 207 I CA 1.941 63.401 61.300 0.267 0.000 1.347 207 I CB -0.281 37.868 38.000 0.248 0.000 1.044 207 I HN 0.369 nan 8.210 nan 0.000 0.408 208 K N 1.221 121.666 120.400 0.075 0.000 2.063 208 K HA -0.222 4.137 4.320 0.065 0.000 0.208 208 K C 2.290 178.915 176.600 0.043 0.000 1.048 208 K CA 1.758 58.060 56.287 0.025 0.000 0.928 208 K CB -0.029 32.398 32.500 -0.122 0.000 0.713 208 K HN 0.403 nan 8.250 nan 0.000 0.442 209 R N -0.067 120.458 120.500 0.042 0.000 2.140 209 R HA 0.018 4.397 4.340 0.065 0.000 0.213 209 R C 2.164 178.509 176.300 0.075 0.000 1.059 209 R CA 0.605 56.729 56.100 0.039 0.000 1.000 209 R CB -0.383 29.935 30.300 0.031 0.000 0.910 209 R HN 0.126 nan 8.270 nan 0.000 0.455 210 L N 2.063 123.347 121.223 0.101 0.000 2.109 210 L HA -0.033 4.346 4.340 0.065 0.000 0.207 210 L C 1.860 178.852 176.870 0.203 0.000 1.086 210 L CA 1.585 56.476 54.840 0.086 0.000 0.760 210 L CB -0.488 41.515 42.059 -0.093 0.000 0.910 210 L HN 0.380 nan 8.230 nan 0.000 0.437 211 T N -3.720 110.961 114.554 0.212 0.000 3.400 211 T HA -0.014 4.375 4.350 0.065 0.000 0.254 211 T C 1.461 176.236 174.700 0.124 0.000 1.153 211 T CA 0.084 62.308 62.100 0.207 0.000 1.012 211 T CB -0.177 68.810 68.868 0.198 0.000 0.994 211 T HN 0.088 nan 8.240 nan 0.000 0.555 212 K N 0.502 120.901 120.400 -0.001 0.000 2.296 212 K HA 0.091 4.449 4.320 0.065 0.000 0.200 212 K C -0.470 175.915 176.600 -0.358 0.000 1.048 212 K CA 0.530 56.675 56.287 -0.237 0.000 0.966 212 K CB 0.053 32.282 32.500 -0.451 0.000 0.754 212 K HN 0.577 nan 8.250 nan 0.000 0.466 213 Y N 0.874 121.225 120.300 0.085 0.000 2.417 213 Y HA 0.191 4.779 4.550 0.064 0.000 0.336 213 Y C -0.158 175.823 175.900 0.136 0.000 0.961 213 Y CA -1.374 56.780 58.100 0.090 0.000 1.215 213 Y CB 1.052 39.549 38.460 0.063 0.000 1.120 213 Y HN -0.157 nan 8.280 nan 0.000 0.499 214 D N 4.558 125.079 120.400 0.201 0.000 2.462 214 D HA 0.230 4.909 4.640 0.065 0.000 0.249 214 D C -1.118 175.252 176.300 0.117 0.000 1.117 214 D CA -0.372 53.709 54.000 0.136 0.000 0.900 214 D CB 0.819 41.711 40.800 0.154 0.000 1.039 214 D HN 0.417 nan 8.370 nan 0.000 0.516 215 L N 2.814 124.101 121.223 0.108 0.000 2.865 215 L HA 0.389 4.767 4.340 0.065 0.000 0.233 215 L C 1.472 178.372 176.870 0.051 0.000 1.320 215 L CA -0.195 54.698 54.840 0.088 0.000 1.225 215 L CB 0.546 42.664 42.059 0.098 0.000 1.542 215 L HN 0.618 nan 8.230 nan 0.000 0.432 216 G N 0.418 109.246 108.800 0.045 0.000 2.212 216 G HA2 -0.281 3.718 3.960 0.065 0.000 0.255 216 G HA3 -0.281 3.718 3.960 0.065 0.000 0.255 216 G C 0.005 174.897 174.900 -0.012 0.000 1.062 216 G CA -0.179 44.940 45.100 0.032 0.000 0.815 216 G HN 0.371 nan 8.290 nan 0.000 0.497 217 L N -0.074 121.111 121.223 -0.064 0.000 2.513 217 L HA 0.420 4.798 4.340 0.065 0.000 0.272 217 L C 1.213 178.038 176.870 -0.074 0.000 1.187 217 L CA 1.161 55.867 54.840 -0.223 0.000 0.895 217 L CB 0.445 42.210 42.059 -0.489 0.000 1.147 217 L HN 0.386 nan 8.230 nan 0.000 0.483 218 E N 4.973 125.121 120.200 -0.087 0.000 2.372 218 E HA 0.183 4.572 4.350 0.065 0.000 0.201 218 E C -0.251 176.351 176.600 0.004 0.000 0.938 218 E CA 0.568 56.995 56.400 0.046 0.000 0.944 218 E CB 0.386 30.143 29.700 0.096 0.000 0.937 218 E HN 0.763 nan 8.360 nan 0.000 0.495 219 M N -0.873 118.655 119.600 -0.119 0.000 2.732 219 M HA 0.407 4.926 4.480 0.065 0.000 0.272 219 M C -1.880 174.328 176.300 -0.153 0.000 1.203 219 M CA -0.887 54.343 55.300 -0.117 0.000 0.841 219 M CB 1.840 34.337 32.600 -0.172 0.000 1.685 219 M HN -0.307 nan 8.290 nan 0.000 0.492 220 I N 1.486 122.019 120.570 -0.063 0.000 2.406 220 I HA 0.497 4.706 4.170 0.065 0.000 0.290 220 I C -0.696 175.428 176.117 0.011 0.000 0.999 220 I CA -0.005 61.310 61.300 0.024 0.000 1.124 220 I CB 1.608 39.691 38.000 0.138 0.000 1.289 220 I HN 0.845 nan 8.210 nan 0.000 0.441 221 E N 3.368 123.584 120.200 0.027 0.000 2.195 221 E HA 0.398 4.787 4.350 0.065 0.000 0.271 221 E C -0.151 176.462 176.600 0.022 0.000 0.923 221 E CA -0.350 56.023 56.400 -0.044 0.000 0.790 221 E CB 1.084 30.705 29.700 -0.132 0.000 1.155 221 E HN 0.579 nan 8.360 nan 0.000 0.402 222 S N 3.314 118.975 115.700 -0.065 0.000 3.559 222 S HA -0.103 4.405 4.470 0.065 0.000 0.369 222 S C -1.895 172.728 174.600 0.038 0.000 0.987 222 S CA 0.628 58.765 58.200 -0.105 0.000 1.187 222 S CB -0.862 62.026 63.200 -0.520 0.000 0.914 222 S HN 0.614 nan 8.310 nan 0.000 0.480 223 P HA 0.375 nan 4.420 nan 0.000 0.256 223 P C 0.155 177.439 177.300 -0.025 0.000 1.335 223 P CA 0.593 63.659 63.100 -0.057 0.000 0.808 223 P CB -0.073 31.576 31.700 -0.085 0.000 1.305 224 A N -0.309 122.570 122.820 0.099 0.000 2.566 224 A HA 0.733 5.092 4.320 0.065 0.000 0.292 224 A C -3.060 174.660 177.584 0.227 0.000 1.112 224 A CA -2.132 49.995 52.037 0.150 0.000 0.707 224 A CB 0.610 19.695 19.000 0.141 0.000 1.302 224 A HN -0.201 nan 8.150 nan 0.000 0.409 225 P HA 0.150 nan 4.420 nan 0.000 0.270 225 P C -0.513 176.849 177.300 0.103 0.000 1.227 225 P CA -0.075 63.114 63.100 0.148 0.000 0.788 225 P CB 0.327 32.074 31.700 0.077 0.000 0.926 226 R N 2.787 123.260 120.500 -0.046 0.000 2.502 226 R HA -0.012 4.367 4.340 0.065 0.000 0.292 226 R C 0.542 176.841 176.300 -0.002 0.000 0.998 226 R CA 0.522 56.541 56.100 -0.135 0.000 1.056 226 R CB -0.577 29.483 30.300 -0.401 0.000 0.939 226 R HN 0.555 nan 8.270 nan 0.000 0.411 227 N N 1.028 119.803 118.700 0.125 0.000 2.828 227 N HA -0.212 4.567 4.740 0.065 0.000 0.248 227 N C -0.635 174.341 175.510 -0.890 0.000 1.044 227 N CA 1.266 54.117 53.050 -0.333 0.000 0.851 227 N CB -0.788 37.590 38.487 -0.183 0.000 1.136 227 N HN 0.646 nan 8.380 nan 0.000 0.572 228 D N 0.503 120.677 120.400 -0.376 0.000 2.619 228 D HA 0.167 4.846 4.640 0.065 0.000 0.224 228 D C 1.076 177.275 176.300 -0.168 0.000 1.133 228 D CA -0.498 53.343 54.000 -0.266 0.000 1.017 228 D CB -0.520 40.259 40.800 -0.036 0.000 1.077 228 D HN 0.065 nan 8.370 nan 0.000 0.503 229 F N 0.604 120.564 119.950 0.017 0.000 2.161 229 F HA -0.088 4.473 4.527 0.056 0.000 0.300 229 F C 2.137 177.919 175.800 -0.029 0.000 1.089 229 F CA 0.783 58.770 58.000 -0.020 0.000 1.282 229 F CB -0.924 38.061 39.000 -0.026 0.000 1.010 229 F HN 0.290 nan 8.300 nan 0.000 0.485 230 D N -0.111 120.354 120.400 0.109 0.000 2.144 230 D HA -0.066 4.613 4.640 0.065 0.000 0.200 230 D C 2.524 178.752 176.300 -0.121 0.000 0.978 230 D CA 1.393 55.413 54.000 0.033 0.000 0.833 230 D CB -0.567 40.249 40.800 0.027 0.000 0.961 230 D HN 0.189 nan 8.370 nan 0.000 0.470 231 G N 0.264 108.979 108.800 -0.142 0.000 2.418 231 G HA2 -0.186 3.813 3.960 0.065 0.000 0.217 231 G HA3 -0.186 3.813 3.960 0.065 0.000 0.217 231 G C 1.723 176.413 174.900 -0.350 0.000 1.158 231 G CA 0.549 45.423 45.100 -0.378 0.000 0.771 231 G HN 0.327 nan 8.290 nan 0.000 0.545 232 L N -1.020 120.138 121.223 -0.109 0.000 2.046 232 L HA -0.090 4.289 4.340 0.065 0.000 0.208 232 L C 2.570 179.365 176.870 -0.124 0.000 1.077 232 L CA 1.310 56.105 54.840 -0.075 0.000 0.747 232 L CB -0.523 41.538 42.059 0.004 0.000 0.896 232 L HN 0.268 nan 8.230 nan 0.000 0.432 233 Y N 0.902 121.078 120.300 -0.207 0.000 2.097 233 Y HA -0.300 4.288 4.550 0.064 0.000 0.282 233 Y C 2.821 178.533 175.900 -0.313 0.000 1.152 233 Y CA 1.603 59.579 58.100 -0.208 0.000 1.136 233 Y CB -0.266 38.100 38.460 -0.157 0.000 0.975 233 Y HN 0.160 nan 8.280 nan 0.000 0.498 234 Q N -0.257 119.196 119.800 -0.578 0.000 2.096 234 Q HA -0.197 4.182 4.340 0.065 0.000 0.204 234 Q C 2.359 177.901 176.000 -0.764 0.000 0.982 234 Q CA 1.596 56.888 55.803 -0.852 0.000 0.850 234 Q CB -0.984 26.893 28.738 -1.434 0.000 0.901 234 Q HN 0.502 nan 8.270 nan 0.000 0.422 235 L N 0.910 121.744 121.223 -0.648 0.000 2.093 235 L HA -0.090 4.289 4.340 0.065 0.000 0.208 235 L C 2.427 179.144 176.870 -0.256 0.000 1.085 235 L CA 1.549 56.193 54.840 -0.326 0.000 0.755 235 L CB -0.444 41.539 42.059 -0.125 0.000 0.904 235 L HN 0.115 nan 8.230 nan 0.000 0.435 236 R N -1.241 119.087 120.500 -0.286 0.000 2.152 236 R HA -0.144 4.235 4.340 0.065 0.000 0.232 236 R C 1.881 178.023 176.300 -0.263 0.000 1.117 236 R CA 1.158 57.125 56.100 -0.223 0.000 0.981 236 R CB -0.103 30.079 30.300 -0.196 0.000 0.870 236 R HN 0.298 nan 8.270 nan 0.000 0.451 237 L N 0.499 121.481 121.223 -0.402 0.000 2.341 237 L HA 0.049 4.428 4.340 0.065 0.000 0.214 237 L C 1.540 178.268 176.870 -0.237 0.000 1.115 237 L CA 1.573 56.199 54.840 -0.357 0.000 0.820 237 L CB 0.090 41.846 42.059 -0.504 0.000 0.944 237 L HN 0.009 nan 8.230 nan 0.000 0.452 238 K N -1.821 118.432 120.400 -0.245 0.000 2.361 238 K HA 0.169 4.528 4.320 0.065 0.000 0.194 238 K C 0.050 176.617 176.600 -0.056 0.000 1.032 238 K CA 0.192 56.365 56.287 -0.190 0.000 1.048 238 K CB 0.450 32.702 32.500 -0.414 0.000 0.842 238 K HN 0.185 nan 8.250 nan 0.000 0.526 239 T N 0.603 115.134 114.554 -0.039 0.000 2.859 239 T HA 0.156 4.545 4.350 0.065 0.000 0.281 239 T C 0.020 174.716 174.700 -0.007 0.000 1.005 239 T CA -0.744 61.392 62.100 0.059 0.000 1.025 239 T CB 1.856 70.802 68.868 0.130 0.000 0.977 239 T HN -0.121 nan 8.240 nan 0.000 0.458 240 D N 0.137 120.503 120.400 -0.057 0.000 2.183 240 D HA 0.051 4.730 4.640 0.065 0.000 0.205 240 D C 0.167 176.350 176.300 -0.196 0.000 0.962 240 D CA 0.888 54.780 54.000 -0.179 0.000 0.849 240 D CB -0.061 40.554 40.800 -0.308 0.000 0.978 240 D HN 0.519 nan 8.370 nan 0.000 0.488 241 Y N 0.717 121.024 120.300 0.012 0.000 2.480 241 Y HA 0.200 4.788 4.550 0.064 0.000 0.338 241 Y C -1.694 174.194 175.900 -0.020 0.000 1.220 241 Y CA -1.871 56.229 58.100 0.000 0.000 1.430 241 Y CB -0.280 38.184 38.460 0.006 0.000 1.311 241 Y HN -0.135 nan 8.280 nan 0.000 0.575 242 P HA 0.039 nan 4.420 nan 0.000 0.269 242 P C -0.812 176.483 177.300 -0.008 0.000 1.209 242 P CA 0.147 63.260 63.100 0.021 0.000 0.776 242 P CB 0.532 32.219 31.700 -0.023 0.000 0.876 243 I N 1.917 122.456 120.570 -0.052 0.000 2.339 243 I HA 0.232 4.440 4.170 0.065 0.000 0.290 243 I C 0.572 176.601 176.117 -0.148 0.000 0.994 243 I CA -0.302 60.953 61.300 -0.075 0.000 1.191 243 I CB 0.901 38.856 38.000 -0.074 0.000 1.343 243 I HN 0.349 nan 8.210 nan 0.000 0.458 244 S N 5.188 120.785 115.700 -0.171 0.000 2.578 244 S HA 0.842 5.351 4.470 0.065 0.000 0.301 244 S C -0.645 173.785 174.600 -0.284 0.000 1.091 244 S CA -0.609 57.440 58.200 -0.252 0.000 1.032 244 S CB 3.082 66.128 63.200 -0.256 0.000 1.064 244 S HN 0.559 nan 8.310 nan 0.000 0.508 245 E N 0.078 120.048 120.200 -0.382 0.000 2.392 245 E HA 0.329 4.718 4.350 0.065 0.000 0.279 245 E C -1.537 174.785 176.600 -0.463 0.000 0.964 245 E CA -0.580 55.592 56.400 -0.381 0.000 0.777 245 E CB 1.101 30.606 29.700 -0.325 0.000 1.249 245 E HN 0.782 nan 8.360 nan 0.000 0.449 246 H N 1.161 120.027 119.070 -0.340 0.000 2.629 246 H HA 0.305 4.902 4.556 0.068 0.000 0.357 246 H C -0.339 174.684 175.328 -0.508 0.000 1.121 246 H CA -0.119 55.734 56.048 -0.324 0.000 1.406 246 H CB 1.156 30.688 29.762 -0.384 0.000 1.456 246 H HN 0.129 nan 8.280 nan 0.000 0.579 247 V N 4.620 124.482 119.914 -0.086 0.000 2.318 247 V HA -0.030 4.129 4.120 0.065 0.000 0.271 247 V C -0.041 176.095 176.094 0.069 0.000 1.030 247 V CA -0.301 61.927 62.300 -0.120 0.000 0.844 247 V CB 0.177 32.067 31.823 0.111 0.000 1.015 247 V HN 0.860 nan 8.190 nan 0.000 0.460 248 W N 3.824 125.206 121.300 0.136 0.000 3.008 248 W HA 0.586 5.314 4.660 0.114 0.000 0.355 248 W C 0.460 177.045 176.519 0.109 0.000 1.095 248 W CA -0.246 57.182 57.345 0.139 0.000 1.738 248 W CB -0.235 29.258 29.460 0.056 0.000 1.091 248 W HN 0.550 nan 8.180 nan 0.000 0.574 249 S N -1.236 114.612 115.700 0.247 0.000 2.586 249 S HA 0.302 4.810 4.470 0.065 0.000 0.277 249 S C -0.027 174.721 174.600 0.246 0.000 1.131 249 S CA -0.657 57.661 58.200 0.196 0.000 0.848 249 S CB 0.055 63.426 63.200 0.286 0.000 1.091 249 S HN -0.110 nan 8.310 nan 0.000 0.453 250 F N 1.733 121.734 119.950 0.085 0.000 2.134 250 F HA 0.092 4.668 4.527 0.081 0.000 0.299 250 F C 2.514 178.325 175.800 0.019 0.000 1.097 250 F CA 1.491 59.515 58.000 0.040 0.000 1.264 250 F CB -1.019 38.004 39.000 0.039 0.000 1.001 250 F HN 0.723 nan 8.300 nan 0.000 0.479 251 K N 0.840 121.386 120.400 0.243 0.000 2.032 251 K HA -0.219 4.140 4.320 0.065 0.000 0.209 251 K C 2.131 178.771 176.600 0.066 0.000 1.048 251 K CA 1.595 57.966 56.287 0.140 0.000 0.927 251 K CB -0.718 31.875 32.500 0.155 0.000 0.712 251 K HN 0.317 nan 8.250 nan 0.000 0.441 252 Q N 0.308 120.174 119.800 0.111 0.000 2.124 252 Q HA -0.245 4.134 4.340 0.065 0.000 0.202 252 Q C 2.179 178.074 176.000 -0.176 0.000 0.977 252 Q CA 1.878 57.694 55.803 0.022 0.000 0.850 252 Q CB -0.096 28.675 28.738 0.055 0.000 0.901 252 Q HN 0.626 nan 8.270 nan 0.000 0.429 253 Q N 0.001 119.773 119.800 -0.047 0.000 2.119 253 Q HA -0.213 4.166 4.340 0.065 0.000 0.201 253 Q C 2.178 178.161 176.000 -0.028 0.000 0.972 253 Q CA 1.425 57.241 55.803 0.022 0.000 0.847 253 Q CB -0.048 28.757 28.738 0.110 0.000 0.903 253 Q HN 0.469 nan 8.270 nan 0.000 0.433 254 Q N -0.145 119.617 119.800 -0.065 0.000 2.061 254 Q HA -0.222 4.157 4.340 0.065 0.000 0.204 254 Q C 1.655 177.549 176.000 -0.178 0.000 0.984 254 Q CA 1.533 57.277 55.803 -0.098 0.000 0.846 254 Q CB 0.087 28.787 28.738 -0.063 0.000 0.902 254 Q HN 0.374 nan 8.270 nan 0.000 0.421 255 E N 0.239 120.243 120.200 -0.327 0.000 2.110 255 E HA -0.160 4.229 4.350 0.065 0.000 0.193 255 E C 1.977 178.223 176.600 -0.590 0.000 0.988 255 E CA 1.146 57.206 56.400 -0.565 0.000 0.804 255 E CB -0.247 28.801 29.700 -1.087 0.000 0.745 255 E HN 0.522 nan 8.360 nan 0.000 0.458 256 M N -0.093 119.192 119.600 -0.525 0.000 2.229 256 M HA -0.057 4.462 4.480 0.065 0.000 0.264 256 M C 2.265 178.548 176.300 -0.029 0.000 1.063 256 M CA 0.937 56.077 55.300 -0.267 0.000 1.114 256 M CB -0.133 32.327 32.600 -0.233 0.000 1.387 256 M HN 0.050 nan 8.290 nan 0.000 0.420 257 I N 0.088 120.680 120.570 0.036 0.000 2.193 257 I HA -0.279 3.930 4.170 0.065 0.000 0.240 257 I C 2.219 178.312 176.117 -0.040 0.000 1.084 257 I CA 1.341 62.674 61.300 0.055 0.000 1.365 257 I CB -0.353 37.622 38.000 -0.041 0.000 1.064 257 I HN 0.213 nan 8.210 nan 0.000 0.410 258 K N 0.507 120.850 120.400 -0.095 0.000 2.113 258 K HA -0.203 4.156 4.320 0.065 0.000 0.208 258 K C 2.006 178.530 176.600 -0.127 0.000 1.047 258 K CA 1.170 57.394 56.287 -0.105 0.000 0.928 258 K CB -0.061 32.370 32.500 -0.114 0.000 0.716 258 K HN 0.021 nan 8.250 nan 0.000 0.446 259 K N 0.784 121.094 120.400 -0.150 0.000 2.426 259 K HA -0.048 4.311 4.320 0.065 0.000 0.193 259 K C -0.444 176.034 176.600 -0.202 0.000 1.028 259 K CA 0.434 56.593 56.287 -0.214 0.000 1.047 259 K CB 0.088 32.488 32.500 -0.167 0.000 0.821 259 K HN 0.078 nan 8.250 nan 0.000 0.513 260 D N -0.398 119.965 120.400 -0.062 0.000 2.751 260 D HA -0.209 4.470 4.640 0.065 0.000 0.233 260 D C 0.618 177.002 176.300 0.139 0.000 1.149 260 D CA 0.855 54.883 54.000 0.047 0.000 0.682 260 D CB -0.985 39.849 40.800 0.055 0.000 1.068 260 D HN 0.300 nan 8.370 nan 0.000 0.429 261 A N -0.381 122.484 122.820 0.076 0.000 2.015 261 A HA 0.132 4.491 4.320 0.065 0.000 0.219 261 A C 1.366 178.954 177.584 0.008 0.000 1.163 261 A CA 1.345 53.446 52.037 0.106 0.000 0.646 261 A CB -0.101 18.935 19.000 0.060 0.000 0.806 261 A HN 0.633 nan 8.150 nan 0.000 0.448 262 I N -6.902 113.622 120.570 -0.076 0.000 3.264 262 I HA 0.506 4.715 4.170 0.065 0.000 0.315 262 I C -0.547 175.524 176.117 -0.077 0.000 1.154 262 I CA -0.875 60.329 61.300 -0.160 0.000 0.962 262 I CB 1.352 39.116 38.000 -0.394 0.000 1.265 262 I HN -0.158 nan 8.210 nan 0.000 0.463 263 D N 1.242 121.588 120.400 -0.090 0.000 2.463 263 D HA 0.358 5.037 4.640 0.065 0.000 0.237 263 D C 0.319 176.627 176.300 0.014 0.000 1.013 263 D CA 1.170 55.162 54.000 -0.012 0.000 0.910 263 D CB 1.362 42.144 40.800 -0.030 0.000 1.080 263 D HN 0.358 nan 8.370 nan 0.000 0.498 264 I N 0.961 121.474 120.570 -0.096 0.000 2.447 264 I HA 0.233 4.442 4.170 0.065 0.000 0.287 264 I C -0.916 175.127 176.117 -0.124 0.000 1.023 264 I CA -0.713 60.548 61.300 -0.065 0.000 1.083 264 I CB 1.945 39.812 38.000 -0.222 0.000 1.245 264 I HN -0.299 nan 8.210 nan 0.000 0.434 265 F N 4.486 124.375 119.950 -0.102 0.000 2.390 265 F HA 0.221 4.785 4.527 0.062 0.000 0.361 265 F C 0.836 176.582 175.800 -0.091 0.000 1.124 265 F CA -0.344 57.594 58.000 -0.103 0.000 1.149 265 F CB 0.578 39.535 39.000 -0.073 0.000 1.160 265 F HN 0.476 nan 8.300 nan 0.000 0.501 266 N N 5.370 124.034 118.700 -0.062 0.000 2.439 266 N HA 0.349 5.128 4.740 0.065 0.000 0.243 266 N C -0.929 174.643 175.510 0.103 0.000 1.088 266 N CA -0.236 52.784 53.050 -0.049 0.000 0.940 266 N CB 0.413 38.711 38.487 -0.315 0.000 1.180 266 N HN 0.494 nan 8.380 nan 0.000 0.505 267 I N 1.941 122.607 120.570 0.160 0.000 2.377 267 I HA 0.271 4.480 4.170 0.065 0.000 0.293 267 I C -0.121 176.135 176.117 0.233 0.000 0.987 267 I CA -0.615 60.808 61.300 0.206 0.000 1.185 267 I CB 1.766 39.857 38.000 0.152 0.000 1.341 267 I HN 0.383 nan 8.210 nan 0.000 0.455 268 S N 6.459 122.340 115.700 0.302 0.000 2.614 268 S HA 0.427 4.935 4.470 0.065 0.000 0.275 268 S C -2.111 172.589 174.600 0.167 0.000 1.161 268 S CA -1.270 57.079 58.200 0.249 0.000 0.969 268 S CB 1.853 65.275 63.200 0.370 0.000 1.059 268 S HN 0.270 nan 8.310 nan 0.000 0.482 269 P HA -0.167 nan 4.420 nan 0.000 0.217 269 P C 1.575 178.867 177.300 -0.012 0.000 1.158 269 P CA 1.032 64.146 63.100 0.023 0.000 0.887 269 P CB 0.091 31.780 31.700 -0.017 0.000 0.792 270 V N -1.599 118.225 119.914 -0.151 0.000 2.392 270 V HA -0.246 3.913 4.120 0.065 0.000 0.249 270 V C 1.789 177.817 176.094 -0.110 0.000 1.059 270 V CA 1.923 64.064 62.300 -0.264 0.000 1.051 270 V CB -1.071 30.385 31.823 -0.612 0.000 0.658 270 V HN -0.054 nan 8.190 nan 0.000 0.455 271 F N -1.052 119.030 119.950 0.220 0.000 2.664 271 F HA 0.239 4.796 4.527 0.052 0.000 0.296 271 F C 1.646 177.581 175.800 0.225 0.000 1.125 271 F CA 0.686 58.856 58.000 0.284 0.000 1.444 271 F CB -0.177 39.035 39.000 0.352 0.000 1.114 271 F HN 0.188 nan 8.300 nan 0.000 0.576 272 I N -0.922 119.831 120.570 0.304 0.000 4.082 272 I HA 0.387 4.595 4.170 0.065 0.000 0.337 272 I C 1.441 177.599 176.117 0.069 0.000 1.352 272 I CA 0.418 61.833 61.300 0.191 0.000 1.097 272 I CB -0.120 38.012 38.000 0.221 0.000 1.048 272 I HN 0.150 nan 8.210 nan 0.000 0.393 273 G N 0.060 108.904 108.800 0.074 0.000 2.154 273 G HA2 0.180 4.179 3.960 0.065 0.000 0.186 273 G HA3 0.180 4.179 3.960 0.065 0.000 0.186 273 G C 0.720 175.636 174.900 0.026 0.000 1.000 273 G CA -0.278 44.837 45.100 0.026 0.000 0.664 273 G HN 1.289 nan 8.290 nan 0.000 0.513 274 G N -1.710 107.107 108.800 0.029 0.000 2.343 274 G HA2 0.225 4.224 3.960 0.065 0.000 0.465 274 G HA3 0.225 4.224 3.960 0.065 0.000 0.465 274 G C 0.647 175.545 174.900 -0.004 0.000 1.282 274 G CA -0.101 45.007 45.100 0.014 0.000 0.996 274 G HN 0.940 nan 8.290 nan 0.000 0.521 275 L N -0.010 121.173 121.223 -0.067 0.000 2.056 275 L HA -0.031 4.347 4.340 0.065 0.000 0.207 275 L C 3.251 180.065 176.870 -0.093 0.000 1.078 275 L CA 2.213 56.946 54.840 -0.178 0.000 0.749 275 L CB -0.808 40.911 42.059 -0.565 0.000 0.901 275 L HN 0.737 nan 8.230 nan 0.000 0.433 276 T N -0.916 113.667 114.554 0.047 0.000 2.708 276 T HA -0.168 4.220 4.350 0.065 0.000 0.266 276 T C 2.160 176.897 174.700 0.062 0.000 1.037 276 T CA 1.785 63.936 62.100 0.086 0.000 1.146 276 T CB -0.136 68.817 68.868 0.142 0.000 0.865 276 T HN 0.258 nan 8.240 nan 0.000 0.435 277 S N 1.257 117.023 115.700 0.110 0.000 2.383 277 S HA 0.025 4.534 4.470 0.065 0.000 0.227 277 S C 2.572 177.288 174.600 0.192 0.000 1.026 277 S CA 0.859 59.195 58.200 0.226 0.000 0.981 277 S CB -0.510 62.772 63.200 0.137 0.000 0.818 277 S HN 0.577 nan 8.310 nan 0.000 0.472 278 A N 1.869 124.737 122.820 0.080 0.000 1.902 278 A HA -0.112 4.247 4.320 0.065 0.000 0.217 278 A C 2.056 179.594 177.584 -0.076 0.000 1.181 278 A CA 1.329 53.391 52.037 0.042 0.000 0.623 278 A CB -0.388 18.624 19.000 0.020 0.000 0.818 278 A HN 0.386 nan 8.150 nan 0.000 0.443 279 K N -0.209 120.079 120.400 -0.187 0.000 2.097 279 K HA -0.133 4.226 4.320 0.065 0.000 0.206 279 K C 2.052 178.262 176.600 -0.649 0.000 1.049 279 K CA 1.539 57.526 56.287 -0.501 0.000 0.933 279 K CB -0.165 32.009 32.500 -0.544 0.000 0.717 279 K HN 0.459 nan 8.250 nan 0.000 0.442 280 K N 0.481 120.691 120.400 -0.316 0.000 2.026 280 K HA -0.121 4.238 4.320 0.065 0.000 0.208 280 K C 2.229 178.673 176.600 -0.261 0.000 1.048 280 K CA 1.354 57.480 56.287 -0.268 0.000 0.929 280 K CB -0.175 32.220 32.500 -0.174 0.000 0.713 280 K HN 0.096 nan 8.250 nan 0.000 0.439 281 A N 1.522 124.261 122.820 -0.134 0.000 1.902 281 A HA -0.139 4.220 4.320 0.065 0.000 0.217 281 A C 2.380 179.908 177.584 -0.094 0.000 1.181 281 A CA 1.919 53.910 52.037 -0.077 0.000 0.623 281 A CB -0.765 18.306 19.000 0.118 0.000 0.818 281 A HN 0.350 nan 8.150 nan 0.000 0.443 282 A N -1.168 121.600 122.820 -0.086 0.000 1.877 282 A HA -0.093 4.266 4.320 0.065 0.000 0.216 282 A C 2.108 179.737 177.584 0.074 0.000 1.186 282 A CA 1.646 53.667 52.037 -0.027 0.000 0.620 282 A CB -0.789 18.192 19.000 -0.032 0.000 0.822 282 A HN 0.554 nan 8.150 nan 0.000 0.443 283 Y N -0.253 119.990 120.300 -0.095 0.000 2.242 283 Y HA -0.013 4.578 4.550 0.067 0.000 0.291 283 Y C 2.950 178.758 175.900 -0.153 0.000 1.137 283 Y CA 0.104 58.139 58.100 -0.108 0.000 1.181 283 Y CB -1.324 37.080 38.460 -0.093 0.000 0.989 283 Y HN 0.353 nan 8.280 nan 0.000 0.527 284 A N 0.209 123.002 122.820 -0.045 0.000 1.902 284 A HA -0.105 4.254 4.320 0.065 0.000 0.217 284 A C 2.560 180.007 177.584 -0.228 0.000 1.181 284 A CA 1.967 53.909 52.037 -0.159 0.000 0.623 284 A CB -1.074 17.783 19.000 -0.237 0.000 0.818 284 A HN 0.352 nan 8.150 nan 0.000 0.443 285 A N -0.471 122.179 122.820 -0.283 0.000 1.933 285 A HA -0.178 4.181 4.320 0.065 0.000 0.218 285 A C 2.036 179.484 177.584 -0.226 0.000 1.175 285 A CA 1.803 53.587 52.037 -0.421 0.000 0.628 285 A CB -0.516 18.235 19.000 -0.416 0.000 0.814 285 A HN 0.683 nan 8.150 nan 0.000 0.444 286 E N -0.182 119.954 120.200 -0.106 0.000 2.051 286 E HA -0.134 4.255 4.350 0.065 0.000 0.192 286 E C 1.820 178.366 176.600 -0.091 0.000 0.991 286 E CA 1.436 57.794 56.400 -0.070 0.000 0.799 286 E CB -0.127 29.551 29.700 -0.035 0.000 0.748 286 E HN 0.299 nan 8.360 nan 0.000 0.449 287 V N 1.012 120.868 119.914 -0.098 0.000 2.469 287 V HA -0.225 3.934 4.120 0.065 0.000 0.251 287 V C 2.102 178.134 176.094 -0.103 0.000 1.064 287 V CA 1.728 63.970 62.300 -0.097 0.000 1.066 287 V CB -0.450 31.317 31.823 -0.093 0.000 0.667 287 V HN 0.408 nan 8.190 nan 0.000 0.461 288 A N -1.503 121.233 122.820 -0.139 0.000 2.307 288 A HA 0.236 4.594 4.320 0.065 0.000 0.218 288 A C 1.317 178.841 177.584 -0.101 0.000 1.228 288 A CA 0.703 52.659 52.037 -0.134 0.000 0.857 288 A CB -0.179 18.700 19.000 -0.202 0.000 0.897 288 A HN 0.501 nan 8.150 nan 0.000 0.495 289 S N -0.172 115.476 115.700 -0.087 0.000 3.641 289 S HA -0.114 4.395 4.470 0.065 0.000 0.346 289 S C -0.021 174.559 174.600 -0.034 0.000 1.074 289 S CA 1.008 59.178 58.200 -0.050 0.000 1.026 289 S CB -1.040 62.141 63.200 -0.032 0.000 0.908 289 S HN 0.657 nan 8.310 nan 0.000 0.479 290 K N 1.671 122.028 120.400 -0.071 0.000 2.138 290 K HA 0.405 4.763 4.320 0.065 0.000 0.263 290 K C 0.024 176.643 176.600 0.031 0.000 0.965 290 K CA -0.777 55.501 56.287 -0.014 0.000 0.868 290 K CB 0.708 33.126 32.500 -0.136 0.000 1.083 290 K HN 0.108 nan 8.250 nan 0.000 0.443 291 D N 0.878 121.346 120.400 0.113 0.000 2.357 291 D HA 0.217 4.896 4.640 0.065 0.000 0.242 291 D C -0.216 176.171 176.300 0.145 0.000 1.153 291 D CA -0.074 54.005 54.000 0.130 0.000 0.918 291 D CB 1.050 41.951 40.800 0.168 0.000 1.181 291 D HN -0.019 nan 8.370 nan 0.000 0.435 292 V N 0.858 120.850 119.914 0.129 0.000 2.925 292 V HA 0.479 4.638 4.120 0.065 0.000 0.311 292 V C -0.264 175.893 176.094 0.105 0.000 1.104 292 V CA -0.880 61.492 62.300 0.119 0.000 0.954 292 V CB 2.214 34.094 31.823 0.096 0.000 1.022 292 V HN 0.419 nan 8.190 nan 0.000 0.427 293 V N 1.990 121.949 119.914 0.074 0.000 2.789 293 V HA 0.703 4.862 4.120 0.065 0.000 0.311 293 V C -0.775 175.365 176.094 0.076 0.000 1.073 293 V CA -1.033 61.304 62.300 0.063 0.000 0.921 293 V CB 1.823 33.649 31.823 0.005 0.000 1.009 293 V HN 0.690 nan 8.190 nan 0.000 0.426 294 L N 4.708 125.982 121.223 0.085 0.000 2.342 294 L HA 0.750 5.128 4.340 0.065 0.000 0.285 294 L C 0.847 177.795 176.870 0.130 0.000 1.095 294 L CA 0.940 55.843 54.840 0.105 0.000 0.843 294 L CB 0.173 42.285 42.059 0.089 0.000 1.201 294 L HN 1.056 nan 8.230 nan 0.000 0.445 295 G N 2.813 111.727 108.800 0.191 0.000 2.508 295 G HA2 0.531 4.530 3.960 0.065 0.000 0.278 295 G HA3 0.531 4.530 3.960 0.065 0.000 0.278 295 G C -0.644 174.439 174.900 0.304 0.000 1.389 295 G CA 0.148 45.418 45.100 0.283 0.000 1.050 295 G HN 0.663 nan 8.290 nan 0.000 0.522 296 T N -3.623 111.180 114.554 0.415 0.000 2.775 296 T HA 0.430 4.819 4.350 0.065 0.000 0.320 296 T C 0.027 174.969 174.700 0.402 0.000 1.597 296 T CA 0.413 62.691 62.100 0.298 0.000 1.022 296 T CB 1.464 70.442 68.868 0.184 0.000 1.485 296 T HN 0.588 nan 8.240 nan 0.000 0.494 297 T N 1.453 116.097 114.554 0.150 0.000 3.040 297 T HA 0.254 4.643 4.350 0.065 0.000 0.266 297 T C -0.788 173.999 174.700 0.145 0.000 1.005 297 T CA 0.261 62.474 62.100 0.188 0.000 0.906 297 T CB -0.306 68.433 68.868 -0.214 0.000 1.082 297 T HN 0.654 nan 8.240 nan 0.000 0.531 298 Q N 2.435 122.309 119.800 0.124 0.000 2.306 298 Q HA -0.079 4.300 4.340 0.065 0.000 0.322 298 Q C -0.658 175.514 176.000 0.286 0.000 1.249 298 Q CA 0.514 56.391 55.803 0.124 0.000 0.769 298 Q CB -1.269 27.473 28.738 0.007 0.000 0.970 298 Q HN 0.790 nan 8.270 nan 0.000 0.324 299 E N 1.630 121.949 120.200 0.200 0.000 2.243 299 E HA 0.667 5.056 4.350 0.065 0.000 0.260 299 E C 0.603 177.246 176.600 0.072 0.000 0.985 299 E CA -0.879 55.592 56.400 0.119 0.000 0.858 299 E CB 1.286 30.980 29.700 -0.010 0.000 1.210 299 E HN 0.388 nan 8.360 nan 0.000 0.411 300 L N 0.372 121.459 121.223 -0.227 0.000 2.464 300 L HA 0.068 4.447 4.340 0.065 0.000 0.224 300 L C 1.759 178.594 176.870 -0.058 0.000 1.219 300 L CA -0.363 54.340 54.840 -0.229 0.000 0.831 300 L CB -0.050 41.742 42.059 -0.445 0.000 1.284 300 L HN 0.552 nan 8.230 nan 0.000 0.522 301 S N -0.409 115.273 115.700 -0.030 0.000 2.399 301 S HA -0.123 4.385 4.470 0.065 0.000 0.231 301 S C 1.758 176.361 174.600 0.005 0.000 1.022 301 S CA 0.766 58.977 58.200 0.017 0.000 0.983 301 S CB -0.087 63.131 63.200 0.029 0.000 0.803 301 S HN 0.440 nan 8.310 nan 0.000 0.480 302 V N 1.369 121.271 119.914 -0.020 0.000 2.307 302 V HA -0.123 4.036 4.120 0.065 0.000 0.245 302 V C 2.622 178.718 176.094 0.003 0.000 1.045 302 V CA 1.994 64.293 62.300 -0.002 0.000 1.024 302 V CB -1.422 30.393 31.823 -0.014 0.000 0.651 302 V HN 0.568 nan 8.190 nan 0.000 0.449 303 G N -0.586 108.199 108.800 -0.025 0.000 2.402 303 G HA2 -0.202 3.797 3.960 0.065 0.000 0.216 303 G HA3 -0.202 3.797 3.960 0.065 0.000 0.216 303 G C 1.684 176.587 174.900 0.005 0.000 1.162 303 G CA 1.398 46.486 45.100 -0.020 0.000 0.777 303 G HN 0.465 nan 8.290 nan 0.000 0.539 304 T N 1.616 116.182 114.554 0.020 0.000 2.833 304 T HA 0.054 4.443 4.350 0.065 0.000 0.269 304 T C 2.773 177.480 174.700 0.012 0.000 1.054 304 T CA 1.310 63.435 62.100 0.043 0.000 1.135 304 T CB -0.243 68.680 68.868 0.093 0.000 0.869 304 T HN 0.363 nan 8.240 nan 0.000 0.466 305 A N 1.516 124.344 122.820 0.013 0.000 1.898 305 A HA 0.187 4.546 4.320 0.065 0.000 0.216 305 A C 2.661 180.284 177.584 0.065 0.000 1.181 305 A CA 1.738 53.775 52.037 -0.002 0.000 0.620 305 A CB -1.136 17.900 19.000 0.060 0.000 0.819 305 A HN 0.495 nan 8.150 nan 0.000 0.442 306 A N 0.806 123.691 122.820 0.108 0.000 1.865 306 A HA -0.203 4.156 4.320 0.065 0.000 0.217 306 A C 2.344 179.976 177.584 0.081 0.000 1.191 306 A CA 2.347 54.461 52.037 0.128 0.000 0.623 306 A CB -0.776 18.251 19.000 0.044 0.000 0.826 306 A HN 0.788 nan 8.150 nan 0.000 0.444 307 M N -1.289 118.331 119.600 0.033 0.000 2.229 307 M HA 0.052 4.571 4.480 0.065 0.000 0.264 307 M C 2.150 178.461 176.300 0.019 0.000 1.063 307 M CA 1.698 57.013 55.300 0.026 0.000 1.114 307 M CB -0.740 31.878 32.600 0.031 0.000 1.387 307 M HN 0.257 nan 8.290 nan 0.000 0.420 308 A N 0.826 123.632 122.820 -0.025 0.000 1.902 308 A HA -0.174 4.185 4.320 0.065 0.000 0.217 308 A C 1.742 179.272 177.584 -0.090 0.000 1.181 308 A CA 2.018 54.002 52.037 -0.089 0.000 0.623 308 A CB -1.346 17.543 19.000 -0.185 0.000 0.818 308 A HN 0.704 nan 8.150 nan 0.000 0.443 309 H N -0.906 118.172 119.070 0.014 0.000 2.321 309 H HA -0.082 4.512 4.556 0.064 0.000 0.300 309 H C 2.091 177.430 175.328 0.018 0.000 1.087 309 H CA 1.511 57.573 56.048 0.023 0.000 1.319 309 H CB -0.078 29.702 29.762 0.030 0.000 1.379 309 H HN 0.332 nan 8.280 nan 0.000 0.501 310 L N 0.491 121.788 121.223 0.124 0.000 2.017 310 L HA -0.116 4.262 4.340 0.065 0.000 0.208 310 L C 2.365 179.268 176.870 0.056 0.000 1.073 310 L CA 2.011 56.887 54.840 0.059 0.000 0.745 310 L CB -1.259 40.807 42.059 0.010 0.000 0.894 310 L HN 0.467 nan 8.230 nan 0.000 0.432 311 G N -0.624 108.204 108.800 0.046 0.000 2.440 311 G HA2 -0.296 3.703 3.960 0.065 0.000 0.218 311 G HA3 -0.296 3.703 3.960 0.065 0.000 0.218 311 G C 1.495 176.420 174.900 0.041 0.000 1.154 311 G CA 1.010 46.136 45.100 0.043 0.000 0.767 311 G HN 0.563 nan 8.290 nan 0.000 0.552 312 C N 1.366 120.687 119.300 0.035 0.000 2.539 312 C HA 0.219 4.718 4.460 0.065 0.000 0.271 312 C C 2.979 178.001 174.990 0.054 0.000 1.412 312 C CA 0.761 59.798 59.018 0.033 0.000 1.729 312 C CB -1.008 26.743 27.740 0.017 0.000 1.739 312 C HN 0.588 nan 8.230 nan 0.000 0.570 313 S N -0.691 115.051 115.700 0.069 0.000 2.502 313 S HA 0.252 4.761 4.470 0.065 0.000 0.215 313 S C 0.326 174.975 174.600 0.083 0.000 1.009 313 S CA -0.026 58.222 58.200 0.080 0.000 0.908 313 S CB -0.233 63.025 63.200 0.097 0.000 0.801 313 S HN 0.533 nan 8.310 nan 0.000 0.505 314 L N 2.733 124.003 121.223 0.078 0.000 2.397 314 L HA 0.317 4.696 4.340 0.065 0.000 0.271 314 L C 1.656 178.561 176.870 0.059 0.000 1.148 314 L CA 0.033 54.923 54.840 0.083 0.000 0.825 314 L CB 1.092 43.198 42.059 0.079 0.000 1.117 314 L HN 0.377 nan 8.230 nan 0.000 0.456 315 T N -3.095 111.490 114.554 0.052 0.000 3.040 315 T HA 0.020 4.409 4.350 0.065 0.000 0.250 315 T C 0.808 175.525 174.700 0.029 0.000 1.058 315 T CA -0.094 62.024 62.100 0.030 0.000 0.988 315 T CB -0.168 68.707 68.868 0.012 0.000 0.993 315 T HN 0.657 nan 8.240 nan 0.000 0.519 316 N N 1.348 120.073 118.700 0.042 0.000 2.389 316 N HA 0.242 5.021 4.740 0.065 0.000 0.260 316 N C -0.545 175.007 175.510 0.071 0.000 1.191 316 N CA -0.588 52.490 53.050 0.046 0.000 0.885 316 N CB -0.223 38.285 38.487 0.036 0.000 1.162 316 N HN 0.443 nan 8.380 nan 0.000 0.512 317 I N 0.932 121.543 120.570 0.068 0.000 2.330 317 I HA 0.242 4.451 4.170 0.065 0.000 0.286 317 I C -0.056 176.099 176.117 0.063 0.000 1.025 317 I CA -0.436 60.917 61.300 0.089 0.000 1.197 317 I CB 0.783 38.827 38.000 0.074 0.000 1.358 317 I HN 0.062 nan 8.210 nan 0.000 0.467 318 N N 5.073 123.820 118.700 0.079 0.000 2.241 318 N HA 0.207 4.986 4.740 0.065 0.000 0.238 318 N C -0.414 174.887 175.510 -0.349 0.000 1.244 318 N CA -0.228 52.760 53.050 -0.103 0.000 0.880 318 N CB 0.748 39.144 38.487 -0.151 0.000 1.179 318 N HN 0.588 nan 8.380 nan 0.000 0.513 319 H N -0.791 118.281 119.070 0.005 0.000 2.931 319 H HA 0.372 4.967 4.556 0.066 0.000 0.331 319 H C -0.290 175.027 175.328 -0.018 0.000 1.273 319 H CA -0.393 55.650 56.048 -0.009 0.000 1.171 319 H CB 0.678 30.433 29.762 -0.012 0.000 1.898 319 H HN -0.241 nan 8.280 nan 0.000 0.562 320 T N 1.132 115.745 114.554 0.100 0.000 2.851 320 T HA 0.324 4.713 4.350 0.065 0.000 0.298 320 T C 0.220 174.937 174.700 0.029 0.000 0.977 320 T CA -0.409 61.703 62.100 0.019 0.000 1.126 320 T CB 0.486 69.340 68.868 -0.024 0.000 0.916 320 T HN 0.436 nan 8.240 nan 0.000 0.529 321 S N 1.344 117.059 115.700 0.025 0.000 2.694 321 S HA 0.294 4.803 4.470 0.065 0.000 0.278 321 S C 0.580 175.200 174.600 0.032 0.000 1.152 321 S CA -0.906 57.319 58.200 0.041 0.000 1.010 321 S CB 0.645 63.882 63.200 0.062 0.000 1.104 321 S HN 0.722 nan 8.310 nan 0.000 0.547 322 D N 0.161 120.595 120.400 0.057 0.000 2.479 322 D HA 0.149 4.828 4.640 0.065 0.000 0.216 322 D C -2.327 174.008 176.300 0.058 0.000 1.110 322 D CA -0.024 54.002 54.000 0.043 0.000 0.841 322 D CB -0.759 40.081 40.800 0.067 0.000 1.040 322 D HN 0.309 nan 8.370 nan 0.000 0.505 323 P HA 0.044 nan 4.420 nan 0.000 0.268 323 P C 0.245 177.659 177.300 0.189 0.000 1.282 323 P CA 0.536 63.719 63.100 0.138 0.000 0.880 323 P CB 0.223 32.015 31.700 0.153 0.000 0.971 324 T N -0.932 113.636 114.554 0.023 0.000 3.393 324 T HA 0.258 4.647 4.350 0.065 0.000 0.298 324 T C 1.649 176.255 174.700 -0.156 0.000 1.004 324 T CA 0.080 62.063 62.100 -0.194 0.000 0.956 324 T CB -0.080 68.518 68.868 -0.450 0.000 1.182 324 T HN 0.248 nan 8.240 nan 0.000 0.497 325 G N 3.268 112.083 108.800 0.025 0.000 2.631 325 G HA2 -0.169 3.829 3.960 0.065 0.000 0.219 325 G HA3 -0.169 3.829 3.960 0.065 0.000 0.219 325 G C -0.665 174.315 174.900 0.133 0.000 1.214 325 G CA 1.077 46.209 45.100 0.052 0.000 0.785 325 G HN 0.453 nan 8.290 nan 0.000 0.596 326 P HA -0.062 nan 4.420 nan 0.000 0.220 326 P C 1.677 179.106 177.300 0.215 0.000 1.144 326 P CA 1.109 64.373 63.100 0.273 0.000 0.800 326 P CB 0.107 32.015 31.700 0.346 0.000 0.772 327 E N -1.543 118.714 120.200 0.095 0.000 2.318 327 E HA -0.003 4.386 4.350 0.065 0.000 0.193 327 E C 1.664 178.370 176.600 0.177 0.000 0.998 327 E CA 0.455 56.916 56.400 0.101 0.000 0.859 327 E CB -0.419 29.223 29.700 -0.096 0.000 0.812 327 E HN 0.222 nan 8.360 nan 0.000 0.492 328 L N -0.218 121.003 121.223 -0.003 0.000 2.249 328 L HA 0.062 4.441 4.340 0.065 0.000 0.207 328 L C 0.103 176.864 176.870 -0.181 0.000 1.090 328 L CA 0.806 55.601 54.840 -0.075 0.000 0.802 328 L CB -0.075 41.757 42.059 -0.379 0.000 0.947 328 L HN -0.119 nan 8.230 nan 0.000 0.453 329 Y N -0.663 119.612 120.300 -0.042 0.000 2.319 329 Y HA 0.213 4.800 4.550 0.062 0.000 0.328 329 Y C 1.458 177.196 175.900 -0.270 0.000 1.133 329 Y CA 0.052 58.055 58.100 -0.162 0.000 1.265 329 Y CB 0.777 39.159 38.460 -0.130 0.000 1.218 329 Y HN -0.026 nan 8.280 nan 0.000 0.508 330 V N 0.785 120.547 119.914 -0.254 0.000 2.515 330 V HA 0.137 4.296 4.120 0.065 0.000 0.250 330 V C 0.837 176.908 176.094 -0.039 0.000 1.058 330 V CA 1.551 63.695 62.300 -0.260 0.000 1.064 330 V CB -0.896 30.809 31.823 -0.196 0.000 0.675 330 V HN 0.732 nan 8.190 nan 0.000 0.461 331 G N -1.253 107.465 108.800 -0.137 0.000 2.735 331 G HA2 0.638 4.637 3.960 0.065 0.000 0.301 331 G HA3 0.638 4.637 3.960 0.065 0.000 0.301 331 G C -1.782 172.966 174.900 -0.252 0.000 1.279 331 G CA -0.055 44.905 45.100 -0.233 0.000 1.019 331 G HN 0.332 nan 8.290 nan 0.000 0.497 332 D N -2.528 117.757 120.400 -0.192 0.000 2.713 332 D HA 0.287 4.966 4.640 0.065 0.000 0.306 332 D C 0.311 176.588 176.300 -0.039 0.000 1.299 332 D CA -0.039 53.877 54.000 -0.140 0.000 0.823 332 D CB 1.712 42.499 40.800 -0.022 0.000 1.353 332 D HN 0.697 nan 8.370 nan 0.000 0.447 333 V N -0.788 119.102 119.914 -0.039 0.000 3.276 333 V HA 0.402 4.561 4.120 0.065 0.000 0.319 333 V C 0.405 176.510 176.094 0.018 0.000 1.427 333 V CA 0.085 62.394 62.300 0.016 0.000 1.102 333 V CB 0.081 31.896 31.823 -0.014 0.000 1.020 333 V HN 0.373 nan 8.190 nan 0.000 0.456 334 V N -2.525 117.401 119.914 0.021 0.000 3.096 334 V HA 0.596 4.755 4.120 0.065 0.000 0.319 334 V C 1.253 177.368 176.094 0.035 0.000 1.103 334 V CA -0.624 61.691 62.300 0.025 0.000 1.016 334 V CB 1.886 33.723 31.823 0.023 0.000 1.090 334 V HN 0.111 nan 8.190 nan 0.000 0.449 335 K N 0.747 121.165 120.400 0.030 0.000 2.057 335 K HA 0.049 4.407 4.320 0.065 0.000 0.206 335 K C -0.120 176.501 176.600 0.035 0.000 1.050 335 K CA 1.723 58.028 56.287 0.031 0.000 0.935 335 K CB -0.128 32.386 32.500 0.024 0.000 0.715 335 K HN 0.806 nan 8.250 nan 0.000 0.439 336 N N 0.590 119.310 118.700 0.034 0.000 2.461 336 N HA 0.181 4.960 4.740 0.065 0.000 0.284 336 N C -1.313 174.221 175.510 0.041 0.000 1.049 336 N CA -0.494 52.578 53.050 0.036 0.000 0.889 336 N CB 1.681 40.183 38.487 0.025 0.000 1.365 336 N HN -0.048 nan 8.380 nan 0.000 0.499 337 R N 0.077 120.612 120.500 0.058 0.000 2.784 337 R HA 0.241 4.620 4.340 0.065 0.000 0.266 337 R C 0.375 176.709 176.300 0.056 0.000 1.044 337 R CA -0.699 55.444 56.100 0.073 0.000 1.151 337 R CB 0.250 30.619 30.300 0.116 0.000 1.037 337 R HN 0.383 nan 8.270 nan 0.000 0.478 338 V N -1.143 118.799 119.914 0.047 0.000 2.999 338 V HA 0.157 4.316 4.120 0.065 0.000 0.307 338 V C 0.552 176.621 176.094 -0.041 0.000 1.084 338 V CA -0.515 61.770 62.300 -0.025 0.000 1.155 338 V CB 0.981 32.757 31.823 -0.079 0.000 0.975 338 V HN 0.907 nan 8.190 nan 0.000 0.490 339 T N 1.711 116.207 114.554 -0.097 0.000 2.829 339 T HA 0.636 5.025 4.350 0.065 0.000 0.282 339 T C -0.992 173.639 174.700 -0.116 0.000 0.990 339 T CA -0.412 61.653 62.100 -0.058 0.000 1.028 339 T CB 0.902 69.715 68.868 -0.091 0.000 0.951 339 T HN 0.620 nan 8.240 nan 0.000 0.460 340 Y N 1.478 121.880 120.300 0.169 0.000 2.328 340 Y HA 0.660 5.248 4.550 0.064 0.000 0.336 340 Y C 0.182 176.127 175.900 0.074 0.000 0.960 340 Y CA -0.942 57.266 58.100 0.180 0.000 1.134 340 Y CB 2.156 40.740 38.460 0.207 0.000 1.166 340 Y HN 0.634 nan 8.280 nan 0.000 0.464 341 K N 2.866 123.447 120.400 0.301 0.000 2.541 341 K HA 0.371 4.730 4.320 0.065 0.000 0.250 341 K C -0.995 175.722 176.600 0.195 0.000 0.950 341 K CA -0.525 55.870 56.287 0.181 0.000 0.805 341 K CB 0.690 33.294 32.500 0.174 0.000 1.166 341 K HN 0.571 nan 8.250 nan 0.000 0.430 342 D N 3.553 123.954 120.400 0.000 0.000 2.870 342 D HA -0.165 4.513 4.640 0.065 0.000 0.228 342 D C 0.414 176.696 176.300 -0.030 0.000 1.147 342 D CA 1.915 55.931 54.000 0.026 0.000 0.757 342 D CB -1.199 39.715 40.800 0.190 0.000 1.091 342 D HN 1.070 nan 8.370 nan 0.000 0.429 343 G N -0.810 107.801 108.800 -0.315 0.000 2.160 343 G HA2 -0.334 3.665 3.960 0.065 0.000 0.244 343 G HA3 -0.334 3.665 3.960 0.065 0.000 0.244 343 G C -0.189 174.579 174.900 -0.220 0.000 1.022 343 G CA 0.407 45.321 45.100 -0.310 0.000 0.741 343 G HN 0.469 nan 8.290 nan 0.000 0.508 344 Y N -1.589 118.716 120.300 0.009 0.000 2.409 344 Y HA 0.624 5.213 4.550 0.065 0.000 0.343 344 Y C 0.186 176.093 175.900 0.010 0.000 0.973 344 Y CA -1.259 56.820 58.100 -0.036 0.000 1.064 344 Y CB 1.901 40.225 38.460 -0.227 0.000 1.207 344 Y HN 0.223 nan 8.280 nan 0.000 0.452 345 L N 4.236 125.516 121.223 0.095 0.000 2.265 345 L HA 0.451 4.829 4.340 0.065 0.000 0.288 345 L C -1.563 175.200 176.870 -0.177 0.000 1.058 345 L CA -0.600 54.157 54.840 -0.139 0.000 0.809 345 L CB -0.129 41.890 42.059 -0.066 0.000 1.179 345 L HN 0.484 nan 8.230 nan 0.000 0.429 346 Y N 3.929 124.110 120.300 -0.198 0.000 2.308 346 Y HA 0.584 5.173 4.550 0.065 0.000 0.329 346 Y C 0.858 176.658 175.900 -0.167 0.000 1.111 346 Y CA -0.091 57.928 58.100 -0.135 0.000 1.179 346 Y CB 1.341 39.729 38.460 -0.119 0.000 1.201 346 Y HN 0.816 nan 8.280 nan 0.000 0.483 347 A N 6.198 128.995 122.820 -0.038 0.000 2.440 347 A HA 0.364 4.723 4.320 0.065 0.000 0.251 347 A C -2.366 175.156 177.584 -0.104 0.000 1.089 347 A CA -1.407 50.539 52.037 -0.151 0.000 0.779 347 A CB -0.379 18.556 19.000 -0.108 0.000 1.022 347 A HN 0.512 nan 8.150 nan 0.000 0.492 348 P HA -0.020 nan 4.420 nan 0.000 0.267 348 P C -0.193 177.149 177.300 0.070 0.000 1.201 348 P CA -0.157 62.919 63.100 -0.040 0.000 0.775 348 P CB 0.393 32.094 31.700 0.003 0.000 0.854 349 D N 1.676 122.118 120.400 0.069 0.000 2.662 349 D HA -0.136 4.543 4.640 0.065 0.000 0.237 349 D C 1.155 177.520 176.300 0.109 0.000 1.154 349 D CA 0.518 54.561 54.000 0.071 0.000 0.861 349 D CB 0.300 41.128 40.800 0.047 0.000 1.146 349 D HN 0.268 nan 8.370 nan 0.000 0.518 350 R N 2.328 122.889 120.500 0.102 0.000 2.328 350 R HA -0.063 4.316 4.340 0.065 0.000 0.207 350 R C 1.489 177.833 176.300 0.073 0.000 1.056 350 R CA 0.717 56.882 56.100 0.108 0.000 1.016 350 R CB 0.252 30.607 30.300 0.093 0.000 0.872 350 R HN 0.253 nan 8.270 nan 0.000 0.471 351 S N -0.560 115.174 115.700 0.057 0.000 2.458 351 S HA 0.076 4.585 4.470 0.065 0.000 0.223 351 S C 0.331 174.952 174.600 0.035 0.000 1.019 351 S CA 0.011 58.234 58.200 0.038 0.000 0.937 351 S CB 0.531 63.748 63.200 0.029 0.000 0.788 351 S HN 0.012 nan 8.310 nan 0.000 0.511 352 V N 4.844 124.786 119.914 0.046 0.000 2.521 352 V HA 0.100 4.259 4.120 0.065 0.000 0.286 352 V C 0.411 176.527 176.094 0.037 0.000 1.034 352 V CA -0.632 61.693 62.300 0.041 0.000 1.045 352 V CB 0.226 32.080 31.823 0.052 0.000 0.974 352 V HN 0.411 nan 8.190 nan 0.000 0.480 353 K N 4.418 124.830 120.400 0.020 0.000 2.355 353 K HA 0.545 4.904 4.320 0.065 0.000 0.270 353 K C 0.724 177.326 176.600 0.005 0.000 1.003 353 K CA 0.330 56.620 56.287 0.005 0.000 0.957 353 K CB 0.400 32.899 32.500 -0.002 0.000 0.939 353 K HN 1.128 nan 8.250 nan 0.000 0.482 354 G N 1.330 110.118 108.800 -0.020 0.000 2.525 354 G HA2 -0.305 3.694 3.960 0.065 0.000 0.248 354 G HA3 -0.305 3.694 3.960 0.065 0.000 0.248 354 G C 0.202 175.081 174.900 -0.036 0.000 1.238 354 G CA -0.009 45.078 45.100 -0.022 0.000 0.926 354 G HN 0.486 nan 8.290 nan 0.000 0.574 355 L N 2.440 123.676 121.223 0.022 0.000 2.275 355 L HA 0.313 4.692 4.340 0.065 0.000 0.215 355 L C 2.707 179.716 176.870 0.232 0.000 1.119 355 L CA 2.629 57.533 54.840 0.106 0.000 0.790 355 L CB -1.066 41.058 42.059 0.109 0.000 0.919 355 L HN 2.427 nan 8.230 nan 0.000 0.443 356 G N -0.858 108.021 108.800 0.131 0.000 2.149 356 G HA2 -0.218 3.780 3.960 0.065 0.000 0.235 356 G HA3 -0.218 3.780 3.960 0.065 0.000 0.235 356 G C 0.270 175.224 174.900 0.091 0.000 1.018 356 G CA 0.255 45.431 45.100 0.127 0.000 0.728 356 G HN 0.146 nan 8.290 nan 0.000 0.508 357 I N -0.417 120.199 120.570 0.076 0.000 2.934 357 I HA 0.657 4.866 4.170 0.065 0.000 0.306 357 I C -0.136 176.007 176.117 0.043 0.000 1.110 357 I CA -1.233 60.099 61.300 0.055 0.000 1.019 357 I CB 2.122 40.155 38.000 0.054 0.000 1.227 357 I HN 0.206 nan 8.210 nan 0.000 0.434 358 E N 3.562 123.783 120.200 0.034 0.000 2.263 358 E HA 0.462 4.850 4.350 0.065 0.000 0.268 358 E C -1.368 175.246 176.600 0.024 0.000 0.884 358 E CA -0.607 55.811 56.400 0.029 0.000 0.766 358 E CB 2.278 31.994 29.700 0.027 0.000 1.196 358 E HN 0.407 nan 8.360 nan 0.000 0.416 359 L N 2.540 123.776 121.223 0.022 0.000 2.439 359 L HA 0.177 4.556 4.340 0.065 0.000 0.269 359 L C 0.196 177.071 176.870 0.009 0.000 1.179 359 L CA 0.159 55.007 54.840 0.014 0.000 0.828 359 L CB 0.418 42.484 42.059 0.010 0.000 1.106 359 L HN 0.502 nan 8.230 nan 0.000 0.467 360 D N 1.751 122.155 120.400 0.006 0.000 2.464 360 D HA 0.077 4.756 4.640 0.065 0.000 0.243 360 D C 0.811 177.105 176.300 -0.011 0.000 1.104 360 D CA -0.347 53.656 54.000 0.005 0.000 0.883 360 D CB 1.024 41.836 40.800 0.020 0.000 1.050 360 D HN 0.390 nan 8.370 nan 0.000 0.524 361 E N 1.314 121.499 120.200 -0.026 0.000 2.187 361 E HA -0.204 4.185 4.350 0.065 0.000 0.199 361 E C 1.767 178.337 176.600 -0.050 0.000 1.004 361 E CA 1.238 57.606 56.400 -0.052 0.000 0.813 361 E CB -0.096 29.576 29.700 -0.046 0.000 0.736 361 E HN 0.618 nan 8.360 nan 0.000 0.468 362 S N 0.622 116.301 115.700 -0.034 0.000 2.383 362 S HA -0.089 4.420 4.470 0.065 0.000 0.227 362 S C 2.239 176.807 174.600 -0.054 0.000 1.026 362 S CA 0.759 58.933 58.200 -0.042 0.000 0.981 362 S CB -0.571 62.610 63.200 -0.033 0.000 0.818 362 S HN 0.192 nan 8.310 nan 0.000 0.472 363 L N 0.643 121.855 121.223 -0.018 0.000 2.093 363 L HA 0.032 4.411 4.340 0.065 0.000 0.208 363 L C 2.722 179.622 176.870 0.050 0.000 1.085 363 L CA 0.912 55.767 54.840 0.026 0.000 0.755 363 L CB -0.643 41.484 42.059 0.115 0.000 0.904 363 L HN 0.300 nan 8.230 nan 0.000 0.435 364 L N -0.138 121.090 121.223 0.009 0.000 1.989 364 L HA -0.248 4.131 4.340 0.065 0.000 0.211 364 L C 2.902 179.755 176.870 -0.028 0.000 1.071 364 L CA 1.481 56.312 54.840 -0.015 0.000 0.749 364 L CB -0.639 41.346 42.059 -0.124 0.000 0.890 364 L HN 0.276 nan 8.230 nan 0.000 0.431 365 A N -0.202 122.580 122.820 -0.063 0.000 1.902 365 A HA -0.269 4.090 4.320 0.065 0.000 0.217 365 A C 2.363 179.894 177.584 -0.089 0.000 1.181 365 A CA 2.016 54.015 52.037 -0.063 0.000 0.623 365 A CB -0.471 18.491 19.000 -0.064 0.000 0.818 365 A HN 0.361 nan 8.150 nan 0.000 0.443 366 K N -1.548 118.758 120.400 -0.157 0.000 2.009 366 K HA -0.181 4.178 4.320 0.065 0.000 0.210 366 K C 1.200 177.583 176.600 -0.362 0.000 1.049 366 K CA 1.847 57.945 56.287 -0.316 0.000 0.929 366 K CB -0.306 31.883 32.500 -0.518 0.000 0.714 366 K HN 0.517 nan 8.250 nan 0.000 0.440 367 Y N 1.447 121.729 120.300 -0.030 0.000 2.461 367 Y HA 0.138 4.727 4.550 0.065 0.000 0.277 367 Y C 0.632 176.514 175.900 -0.030 0.000 1.182 367 Y CA -0.191 57.890 58.100 -0.032 0.000 1.276 367 Y CB -0.099 38.337 38.460 -0.039 0.000 1.087 367 Y HN 0.142 nan 8.280 nan 0.000 0.519 368 Q N 1.568 121.407 119.800 0.065 0.000 2.304 368 Q HA 0.090 4.469 4.340 0.065 0.000 0.301 368 Q C -0.924 175.094 176.000 0.031 0.000 1.063 368 Q CA 0.633 56.464 55.803 0.045 0.000 0.947 368 Q CB 0.804 29.554 28.738 0.019 0.000 1.201 368 Q HN 0.113 nan 8.270 nan 0.000 0.389 369 V N 7.063 126.988 119.914 0.019 0.000 2.789 369 V HA 0.220 4.379 4.120 0.065 0.000 0.311 369 V C -1.458 174.625 176.094 -0.018 0.000 1.073 369 V CA -1.159 61.136 62.300 -0.009 0.000 0.921 369 V CB 1.788 33.591 31.823 -0.034 0.000 1.009 369 V HN 0.745 nan 8.190 nan 0.000 0.426 370 P HA -0.116 nan 4.420 nan 0.000 0.216 370 P C -0.186 177.089 177.300 -0.041 0.000 1.150 370 P CA 1.623 64.718 63.100 -0.008 0.000 0.837 370 P CB 0.308 32.009 31.700 0.002 0.000 0.786 371 D N -2.554 117.799 120.400 -0.078 0.000 2.946 371 D HA 0.176 4.855 4.640 0.065 0.000 0.337 371 D C 0.017 176.208 176.300 -0.182 0.000 1.332 371 D CA -0.775 53.145 54.000 -0.134 0.000 0.935 371 D CB -0.096 40.644 40.800 -0.099 0.000 1.440 371 D HN -0.150 nan 8.370 nan 0.000 0.540 372 L N 0.624 121.704 121.223 -0.238 0.000 2.791 372 L HA 0.310 4.689 4.340 0.065 0.000 0.239 372 L C 0.398 177.071 176.870 -0.328 0.000 1.203 372 L CA -0.434 54.209 54.840 -0.328 0.000 1.002 372 L CB -0.366 41.418 42.059 -0.458 0.000 1.295 372 L HN 0.436 nan 8.230 nan 0.000 0.504 373 S N -1.293 114.289 115.700 -0.196 0.000 2.573 373 S HA 0.105 4.614 4.470 0.065 0.000 0.277 373 S C -0.396 174.100 174.600 -0.174 0.000 1.346 373 S CA -0.557 57.579 58.200 -0.107 0.000 1.034 373 S CB 0.551 63.740 63.200 -0.019 0.000 0.879 373 S HN 0.183 nan 8.310 nan 0.000 0.528 374 W N 0.761 122.044 121.300 -0.028 0.000 2.141 374 W HA 0.478 5.169 4.660 0.051 0.000 0.354 374 W C 0.814 177.298 176.519 -0.057 0.000 1.297 374 W CA -0.325 56.993 57.345 -0.045 0.000 1.380 374 W CB 0.530 29.972 29.460 -0.029 0.000 1.168 374 W HN 0.618 nan 8.180 nan 0.000 0.639 375 D N -0.346 120.190 120.400 0.226 0.000 2.525 375 D HA 0.149 4.827 4.640 0.065 0.000 0.249 375 D C -1.003 175.353 176.300 0.094 0.000 1.072 375 D CA -0.783 53.270 54.000 0.088 0.000 1.067 375 D CB 1.033 41.828 40.800 -0.008 0.000 1.282 375 D HN 0.311 nan 8.370 nan 0.000 0.587 376 N N 0.091 118.810 118.700 0.032 0.000 2.416 376 N HA 0.213 4.992 4.740 0.065 0.000 0.271 376 N C -0.626 174.884 175.510 0.001 0.000 1.245 376 N CA 0.050 53.108 53.050 0.013 0.000 0.940 376 N CB 0.891 39.378 38.487 -0.000 0.000 1.175 376 N HN 0.003 nan 8.380 nan 0.000 0.483 377 V N 2.018 121.933 119.914 0.000 0.000 3.049 377 V HA 0.483 4.642 4.120 0.065 0.000 0.309 377 V C -0.095 175.985 176.094 -0.025 0.000 1.148 377 V CA -0.535 61.763 62.300 -0.003 0.000 0.990 377 V CB 2.333 34.177 31.823 0.035 0.000 1.039 377 V HN 0.698 nan 8.190 nan 0.000 0.430 378 T N 1.971 116.529 114.554 0.007 0.000 2.944 378 T HA 0.483 4.871 4.350 0.065 0.000 0.284 378 T C 1.031 175.721 174.700 -0.016 0.000 1.010 378 T CA 0.056 62.155 62.100 -0.002 0.000 1.025 378 T CB 1.571 70.471 68.868 0.052 0.000 1.079 378 T HN 0.493 nan 8.240 nan 0.000 0.516 379 V N 1.089 120.961 119.914 -0.069 0.000 2.287 379 V HA -0.179 3.980 4.120 0.065 0.000 0.248 379 V C 2.529 178.605 176.094 -0.029 0.000 1.053 379 V CA 2.157 64.397 62.300 -0.099 0.000 1.027 379 V CB -1.271 30.447 31.823 -0.176 0.000 0.646 379 V HN 1.012 nan 8.190 nan 0.000 0.447 380 H N -0.463 118.615 119.070 0.014 0.000 2.352 380 H HA -0.201 4.394 4.556 0.066 0.000 0.299 380 H C 2.545 177.886 175.328 0.022 0.000 1.097 380 H CA 1.874 57.935 56.048 0.021 0.000 1.311 380 H CB 0.052 29.833 29.762 0.032 0.000 1.377 380 H HN 0.498 nan 8.280 nan 0.000 0.504 381 Q N 0.187 120.093 119.800 0.178 0.000 2.124 381 Q HA -0.139 4.240 4.340 0.065 0.000 0.202 381 Q C 2.350 178.446 176.000 0.160 0.000 0.977 381 Q CA 1.077 56.975 55.803 0.157 0.000 0.850 381 Q CB 0.025 28.869 28.738 0.176 0.000 0.901 381 Q HN 0.514 nan 8.270 nan 0.000 0.429 382 L N 0.348 121.655 121.223 0.140 0.000 2.093 382 L HA -0.206 4.172 4.340 0.065 0.000 0.208 382 L C 2.356 179.222 176.870 -0.006 0.000 1.085 382 L CA 1.172 56.075 54.840 0.106 0.000 0.755 382 L CB -0.300 41.790 42.059 0.053 0.000 0.904 382 L HN 0.306 nan 8.230 nan 0.000 0.435 383 Q N -0.377 119.445 119.800 0.036 0.000 2.083 383 Q HA -0.148 4.231 4.340 0.065 0.000 0.198 383 Q C 1.238 177.216 176.000 -0.036 0.000 0.969 383 Q CA 1.209 57.048 55.803 0.060 0.000 0.838 383 Q CB 0.076 28.883 28.738 0.115 0.000 0.900 383 Q HN 0.471 nan 8.270 nan 0.000 0.436 384 D N -0.264 120.092 120.400 -0.073 0.000 2.350 384 D HA 0.017 4.696 4.640 0.065 0.000 0.213 384 D C -0.063 176.029 176.300 -0.347 0.000 1.031 384 D CA 0.153 54.058 54.000 -0.159 0.000 0.861 384 D CB 0.447 41.205 40.800 -0.070 0.000 0.926 384 D HN 0.012 nan 8.370 nan 0.000 0.520 385 R N 0.426 120.605 120.500 -0.534 0.000 3.531 385 R HA -0.116 4.263 4.340 0.065 0.000 0.280 385 R C 0.096 175.902 176.300 -0.823 0.000 1.130 385 R CA 0.678 56.080 56.100 -1.163 0.000 0.757 385 R CB -3.403 26.147 30.300 -1.250 0.000 1.218 385 R HN 0.408 nan 8.270 nan 0.000 0.454 386 T N -3.290 111.122 114.554 -0.238 0.000 2.949 386 T HA 0.939 5.328 4.350 0.065 0.000 0.287 386 T C 0.255 175.055 174.700 0.165 0.000 1.034 386 T CA -0.176 61.892 62.100 -0.053 0.000 1.018 386 T CB 2.934 71.775 68.868 -0.045 0.000 1.135 386 T HN 0.482 nan 8.240 nan 0.000 0.532 387 A N 0.000 122.867 122.820 0.078 0.000 2.254 387 A HA 0.000 4.359 4.320 0.065 0.000 0.244 387 A CA 0.000 52.067 52.037 0.050 0.000 0.836 387 A CB 0.000 19.009 19.000 0.016 0.000 0.831 387 A HN 0.000 nan 8.150 nan 0.000 0.486