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 2x60_1_B DATA FIRST_RESID 1 DATA SEQUENCE VMKALILAGG SGERFWPLST PETPKQFLKL FGNKSLMRWT FERVLEEMDP DATA SEQUENCE KDVIVVTHKD YVERTKKELP ELPDENIIAE PMKKNTAPAC FIGTKLADDD DATA SEQUENCE EPVLVLPADH RIPDTKKFWK TVKKALDALE KYDGLFTFGI VPTRPETGYG DATA SEQUENCE YIEIGEELEE GVHKVAQFRE KPDLETAKKF VESGRFLWNS GMFLWKAREF DATA SEQUENCE IEEVKVCEPS IYENLKDVDP RNFEELKKAY EKVPSISVDY AVMEKSKKVR DATA SEQUENCE VVKADFEWSD LGNWSSVREI EGYTEESDEV ILVDSDRVFV KTHNKPIAVV DATA SEQUENCE GLSDVIVIDT PNGILICKEE YAQKVREVVK KLF 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.106 176.094 0.019 0.000 1.182 1 V CA 0.000 62.307 62.300 0.012 0.000 1.235 1 V CB 0.000 31.831 31.823 0.013 0.000 1.184 2 M N 0.693 120.308 119.600 0.025 0.000 2.414 2 M HA 0.631 5.110 4.480 -0.001 0.000 0.287 2 M C -2.206 174.123 176.300 0.048 0.000 1.181 2 M CA -0.436 54.888 55.300 0.040 0.000 0.933 2 M CB 2.503 35.132 32.600 0.048 0.000 1.732 2 M HN 0.687 nan 8.290 nan 0.000 0.486 3 K N 2.186 122.619 120.400 0.054 0.000 2.397 3 K HA 0.800 5.119 4.320 -0.001 0.000 0.253 3 K C -1.395 175.238 176.600 0.056 0.000 0.932 3 K CA -0.464 55.858 56.287 0.059 0.000 0.795 3 K CB 2.285 34.822 32.500 0.062 0.000 1.159 3 K HN 0.721 nan 8.250 nan 0.000 0.424 4 A N 3.727 126.589 122.820 0.070 0.000 2.260 4 A HA 0.442 4.762 4.320 -0.001 0.000 0.314 4 A C -1.252 176.372 177.584 0.065 0.000 1.257 4 A CA -0.606 51.468 52.037 0.063 0.000 0.871 4 A CB 0.473 19.528 19.000 0.092 0.000 1.166 4 A HN 0.576 nan 8.150 nan 0.000 0.522 5 L N 4.590 125.836 121.223 0.038 0.000 2.264 5 L HA 0.492 4.832 4.340 -0.001 0.000 0.287 5 L C -0.632 176.270 176.870 0.053 0.000 1.039 5 L CA -0.155 54.721 54.840 0.060 0.000 0.829 5 L CB 0.297 42.393 42.059 0.062 0.000 1.211 5 L HN 0.588 nan 8.230 nan 0.000 0.427 6 I N 6.400 127.015 120.570 0.074 0.000 2.301 6 I HA 0.173 4.342 4.170 -0.001 0.000 0.292 6 I C -0.281 175.870 176.117 0.057 0.000 1.046 6 I CA -0.403 60.928 61.300 0.053 0.000 1.282 6 I CB 0.734 38.779 38.000 0.074 0.000 1.409 6 I HN 0.436 nan 8.210 nan 0.000 0.484 7 L N 7.116 128.365 121.223 0.043 0.000 2.363 7 L HA 0.319 4.658 4.340 -0.001 0.000 0.286 7 L C 0.841 177.732 176.870 0.035 0.000 1.106 7 L CA 0.001 54.884 54.840 0.072 0.000 0.859 7 L CB 0.487 42.604 42.059 0.097 0.000 1.223 7 L HN 0.726 nan 8.230 nan 0.000 0.446 8 A N 2.336 125.189 122.820 0.055 0.000 2.705 8 A HA 0.472 4.791 4.320 -0.001 0.000 0.294 8 A C 1.167 178.822 177.584 0.119 0.000 1.039 8 A CA 0.024 52.067 52.037 0.011 0.000 1.005 8 A CB 0.200 19.168 19.000 -0.054 0.000 1.192 8 A HN 0.742 nan 8.150 nan 0.000 0.513 9 G N -0.625 108.281 108.800 0.177 0.000 3.277 9 G HA2 0.434 4.393 3.960 -0.001 0.000 0.243 9 G HA3 0.434 4.393 3.960 -0.001 0.000 0.243 9 G C 0.633 175.722 174.900 0.315 0.000 1.107 9 G CA 0.562 45.840 45.100 0.296 0.000 0.771 9 G HN 0.704 nan 8.290 nan 0.000 0.544 10 G N -0.144 108.782 108.800 0.210 0.000 2.535 10 G HA2 0.410 4.370 3.960 -0.001 0.000 0.303 10 G HA3 0.410 4.370 3.960 -0.001 0.000 0.303 10 G C 0.839 175.837 174.900 0.163 0.000 1.237 10 G CA 0.246 45.458 45.100 0.187 0.000 0.986 10 G HN 0.094 nan 8.290 nan 0.000 0.494 11 S N -0.886 114.899 115.700 0.141 0.000 2.421 11 S HA 0.251 4.720 4.470 -0.001 0.000 0.224 11 S C 1.669 176.297 174.600 0.046 0.000 1.035 11 S CA 0.778 59.044 58.200 0.109 0.000 0.953 11 S CB 0.110 63.374 63.200 0.108 0.000 0.810 11 S HN 2.021 nan 8.310 nan 0.000 0.497 12 G N 2.036 110.869 108.800 0.056 0.000 2.324 12 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.292 12 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.292 12 G C 0.318 175.302 174.900 0.140 0.000 1.079 12 G CA 0.440 45.575 45.100 0.058 0.000 1.026 12 G HN 0.499 nan 8.290 nan 0.000 0.506 13 E N -0.671 119.619 120.200 0.151 0.000 2.106 13 E HA -0.081 4.268 4.350 -0.001 0.000 0.192 13 E C 2.576 179.318 176.600 0.236 0.000 0.984 13 E CA 0.979 57.491 56.400 0.187 0.000 0.806 13 E CB -0.036 29.755 29.700 0.153 0.000 0.750 13 E HN 0.630 nan 8.360 nan 0.000 0.458 14 R N -0.442 120.177 120.500 0.198 0.000 2.328 14 R HA -0.064 4.275 4.340 -0.001 0.000 0.207 14 R C 0.779 177.071 176.300 -0.012 0.000 1.056 14 R CA 0.547 56.726 56.100 0.133 0.000 1.016 14 R CB 0.019 30.365 30.300 0.076 0.000 0.872 14 R HN 0.119 nan 8.270 nan 0.000 0.471 15 F N -1.513 118.413 119.950 -0.040 0.000 2.641 15 F HA 0.123 4.650 4.527 -0.001 0.000 0.302 15 F C 0.508 176.462 175.800 0.258 0.000 1.098 15 F CA -1.104 56.749 58.000 -0.245 0.000 1.318 15 F CB 0.129 38.859 39.000 -0.449 0.000 1.035 15 F HN 0.044 nan 8.300 nan 0.000 0.551 16 W N 4.871 126.364 121.300 0.322 0.000 2.293 16 W HA 0.049 4.708 4.660 -0.001 0.000 0.342 16 W C -1.793 175.014 176.519 0.479 0.000 1.274 16 W CA -0.963 56.595 57.345 0.356 0.000 1.290 16 W CB 0.766 30.405 29.460 0.300 0.000 1.176 16 W HN -0.126 nan 8.180 nan 0.000 0.570 17 P HA -0.039 nan 4.420 nan 0.000 0.268 17 P C 1.057 178.146 177.300 -0.351 0.000 1.329 17 P CA 0.239 62.605 63.100 -1.223 0.000 0.899 17 P CB 0.465 31.087 31.700 -1.797 0.000 1.378 18 L N 0.194 121.456 121.223 0.066 0.000 2.044 18 L HA 0.118 4.457 4.340 -0.001 0.000 0.205 18 L C 1.086 178.019 176.870 0.106 0.000 1.075 18 L CA 1.491 56.417 54.840 0.145 0.000 0.747 18 L CB -0.874 41.419 42.059 0.391 0.000 0.903 18 L HN -0.104 nan 8.230 nan 0.000 0.435 19 S N -1.109 114.691 115.700 0.168 0.000 2.537 19 S HA 0.485 4.954 4.470 -0.001 0.000 0.275 19 S C 0.048 174.735 174.600 0.145 0.000 1.272 19 S CA -0.057 58.214 58.200 0.118 0.000 1.050 19 S CB 0.114 63.385 63.200 0.118 0.000 0.961 19 S HN 0.543 nan 8.310 nan 0.000 0.496 20 T N 2.358 116.954 114.554 0.071 0.000 2.864 20 T HA 0.595 4.944 4.350 -0.001 0.000 0.289 20 T C -2.468 172.180 174.700 -0.086 0.000 1.082 20 T CA -1.676 60.429 62.100 0.007 0.000 1.009 20 T CB 1.044 69.936 68.868 0.040 0.000 1.234 20 T HN 0.264 nan 8.240 nan 0.000 0.526 21 P HA 0.017 nan 4.420 nan 0.000 0.217 21 P C 1.473 178.781 177.300 0.013 0.000 1.150 21 P CA 0.790 63.811 63.100 -0.131 0.000 0.832 21 P CB 0.145 31.676 31.700 -0.282 0.000 0.787 22 E N -0.930 119.259 120.200 -0.018 0.000 2.107 22 E HA -0.024 4.325 4.350 -0.001 0.000 0.191 22 E C 0.127 176.740 176.600 0.022 0.000 0.982 22 E CA 1.203 57.617 56.400 0.023 0.000 0.809 22 E CB -0.234 29.475 29.700 0.014 0.000 0.756 22 E HN 0.198 nan 8.360 nan 0.000 0.459 23 T N 2.679 117.238 114.554 0.008 0.000 3.133 23 T HA 0.301 4.650 4.350 -0.001 0.000 0.368 23 T C -2.617 172.092 174.700 0.016 0.000 1.190 23 T CA -1.331 60.768 62.100 -0.002 0.000 1.282 23 T CB 1.972 70.839 68.868 -0.001 0.000 1.042 23 T HN -0.115 nan 8.240 nan 0.000 0.536 24 P HA 0.144 nan 4.420 nan 0.000 0.274 24 P C 1.043 178.303 177.300 -0.067 0.000 1.260 24 P CA -0.592 62.468 63.100 -0.068 0.000 0.793 24 P CB 0.876 32.425 31.700 -0.252 0.000 1.048 25 K N 0.782 121.086 120.400 -0.160 0.000 2.097 25 K HA -0.201 4.119 4.320 -0.001 0.000 0.205 25 K C 1.615 178.042 176.600 -0.289 0.000 1.050 25 K CA 1.261 57.384 56.287 -0.274 0.000 0.938 25 K CB -0.774 31.431 32.500 -0.491 0.000 0.718 25 K HN 0.338 nan 8.250 nan 0.000 0.442 26 Q N 0.700 120.284 119.800 -0.360 0.000 2.290 26 Q HA -0.193 4.146 4.340 -0.001 0.000 0.211 26 Q C 1.255 176.871 176.000 -0.641 0.000 0.991 26 Q CA 1.604 57.081 55.803 -0.543 0.000 0.893 26 Q CB -0.629 27.655 28.738 -0.755 0.000 0.913 26 Q HN 0.522 nan 8.270 nan 0.000 0.428 27 F N 0.710 120.568 119.950 -0.154 0.000 2.695 27 F HA 0.326 4.852 4.527 -0.001 0.000 0.303 27 F C 0.726 176.477 175.800 -0.082 0.000 1.091 27 F CA -0.401 57.533 58.000 -0.109 0.000 1.300 27 F CB 0.321 39.254 39.000 -0.112 0.000 1.071 27 F HN -0.131 nan 8.300 nan 0.000 0.578 28 L N 0.850 122.080 121.223 0.013 0.000 2.375 28 L HA 0.277 4.617 4.340 -0.001 0.000 0.271 28 L C 0.580 177.450 176.870 0.000 0.000 1.107 28 L CA -0.546 54.293 54.840 -0.002 0.000 0.806 28 L CB 0.778 42.800 42.059 -0.061 0.000 1.146 28 L HN -0.047 nan 8.230 nan 0.000 0.447 29 K N 3.592 124.005 120.400 0.022 0.000 2.518 29 K HA 0.206 4.525 4.320 -0.001 0.000 0.244 29 K C 0.942 177.544 176.600 0.004 0.000 1.232 29 K CA -0.141 56.178 56.287 0.055 0.000 1.189 29 K CB 0.232 32.769 32.500 0.061 0.000 1.737 29 K HN 0.595 nan 8.250 nan 0.000 0.333 30 L N 0.407 121.581 121.223 -0.082 0.000 2.083 30 L HA -0.084 4.255 4.340 -0.001 0.000 0.209 30 L C 0.342 176.851 176.870 -0.601 0.000 1.083 30 L CA 1.436 56.069 54.840 -0.346 0.000 0.752 30 L CB -0.144 41.634 42.059 -0.468 0.000 0.899 30 L HN 0.285 nan 8.230 nan 0.000 0.433 31 F N -1.774 118.231 119.950 0.092 0.000 2.620 31 F HA 0.599 5.125 4.527 -0.001 0.000 0.320 31 F C 1.054 177.022 175.800 0.280 0.000 1.069 31 F CA -0.466 57.587 58.000 0.088 0.000 0.953 31 F CB 0.687 39.626 39.000 -0.100 0.000 1.322 31 F HN 0.037 nan 8.300 nan 0.000 0.479 32 G N 1.583 110.673 108.800 0.483 0.000 2.581 32 G HA2 -0.392 3.568 3.960 -0.001 0.000 0.289 32 G HA3 -0.392 3.568 3.960 -0.001 0.000 0.289 32 G C 0.138 175.222 174.900 0.306 0.000 1.303 32 G CA 0.580 45.973 45.100 0.489 0.000 0.931 32 G HN 0.908 nan 8.290 nan 0.000 0.555 33 N N 0.631 119.451 118.700 0.200 0.000 2.321 33 N HA 0.237 4.977 4.740 -0.001 0.000 0.242 33 N C -0.147 175.361 175.510 -0.002 0.000 1.141 33 N CA 0.245 53.343 53.050 0.081 0.000 0.864 33 N CB -0.073 38.437 38.487 0.038 0.000 1.100 33 N HN 0.582 nan 8.380 nan 0.000 0.510 34 K N -0.601 119.801 120.400 0.004 0.000 2.435 34 K HA 0.354 4.673 4.320 -0.001 0.000 0.251 34 K C -0.436 176.159 176.600 -0.009 0.000 0.954 34 K CA -0.921 55.239 56.287 -0.211 0.000 0.820 34 K CB 1.691 33.690 32.500 -0.835 0.000 1.292 34 K HN 0.130 nan 8.250 nan 0.000 0.436 35 S N 1.020 116.698 115.700 -0.037 0.000 2.600 35 S HA 0.097 4.567 4.470 -0.001 0.000 0.265 35 S C 1.255 175.941 174.600 0.144 0.000 1.325 35 S CA -0.502 57.724 58.200 0.045 0.000 1.002 35 S CB 0.439 63.635 63.200 -0.007 0.000 0.921 35 S HN 0.518 nan 8.310 nan 0.000 0.554 36 L N 1.422 122.698 121.223 0.088 0.000 2.013 36 L HA -0.126 4.214 4.340 -0.001 0.000 0.212 36 L C 2.771 179.654 176.870 0.022 0.000 1.073 36 L CA 2.233 57.115 54.840 0.071 0.000 0.753 36 L CB -0.929 41.070 42.059 -0.100 0.000 0.890 36 L HN 0.911 nan 8.230 nan 0.000 0.432 37 M N -1.457 118.068 119.600 -0.125 0.000 2.086 37 M HA -0.252 4.227 4.480 -0.001 0.000 0.261 37 M C 2.448 178.731 176.300 -0.028 0.000 1.067 37 M CA 1.484 56.699 55.300 -0.143 0.000 1.116 37 M CB -0.063 32.343 32.600 -0.323 0.000 1.348 37 M HN 0.088 nan 8.290 nan 0.000 0.407 38 R N -0.163 120.312 120.500 -0.042 0.000 2.083 38 R HA -0.197 4.142 4.340 -0.001 0.000 0.237 38 R C 1.579 177.890 176.300 0.018 0.000 1.137 38 R CA 2.385 58.460 56.100 -0.042 0.000 0.951 38 R CB -1.204 29.006 30.300 -0.151 0.000 0.851 38 R HN 0.589 nan 8.270 nan 0.000 0.434 39 W N 0.088 121.383 121.300 -0.008 0.000 2.338 39 W HA -0.164 4.495 4.660 -0.001 0.000 0.304 39 W C 2.260 178.747 176.519 -0.052 0.000 1.212 39 W CA 1.862 59.189 57.345 -0.029 0.000 1.264 39 W CB -0.464 28.963 29.460 -0.055 0.000 1.142 39 W HN 0.134 nan 8.180 nan 0.000 0.512 40 T N -0.148 114.513 114.554 0.177 0.000 2.746 40 T HA -0.257 4.092 4.350 -0.001 0.000 0.267 40 T C 1.418 176.178 174.700 0.099 0.000 1.039 40 T CA 1.360 63.492 62.100 0.053 0.000 1.142 40 T CB -0.732 68.139 68.868 0.006 0.000 0.866 40 T HN 0.072 nan 8.240 nan 0.000 0.444 41 F N 1.847 121.793 119.950 -0.007 0.000 2.163 41 F HA 0.028 4.554 4.527 -0.001 0.000 0.297 41 F C 2.321 178.138 175.800 0.029 0.000 1.094 41 F CA 1.011 59.016 58.000 0.008 0.000 1.290 41 F CB -0.187 38.809 39.000 -0.008 0.000 1.017 41 F HN 0.133 nan 8.300 nan 0.000 0.483 42 E N -0.010 120.258 120.200 0.114 0.000 2.051 42 E HA -0.271 4.079 4.350 -0.001 0.000 0.192 42 E C 2.363 178.984 176.600 0.035 0.000 0.991 42 E CA 1.158 57.575 56.400 0.029 0.000 0.799 42 E CB -0.365 29.354 29.700 0.031 0.000 0.748 42 E HN 0.360 nan 8.360 nan 0.000 0.449 43 R N 1.076 121.614 120.500 0.064 0.000 2.105 43 R HA -0.142 4.197 4.340 -0.001 0.000 0.239 43 R C 2.174 178.610 176.300 0.226 0.000 1.135 43 R CA 1.212 57.351 56.100 0.065 0.000 0.967 43 R CB -0.133 30.065 30.300 -0.170 0.000 0.861 43 R HN 0.037 nan 8.270 nan 0.000 0.442 44 V N 1.426 121.409 119.914 0.115 0.000 2.323 44 V HA -0.203 3.916 4.120 -0.001 0.000 0.244 44 V C 2.457 178.626 176.094 0.126 0.000 1.041 44 V CA 1.407 63.859 62.300 0.253 0.000 1.025 44 V CB -0.347 31.504 31.823 0.046 0.000 0.656 44 V HN 0.352 nan 8.190 nan 0.000 0.451 45 L N -0.314 120.810 121.223 -0.166 0.000 2.187 45 L HA -0.178 4.161 4.340 -0.001 0.000 0.213 45 L C 2.701 179.488 176.870 -0.138 0.000 1.100 45 L CA 1.314 56.009 54.840 -0.242 0.000 0.765 45 L CB -0.732 41.119 42.059 -0.347 0.000 0.904 45 L HN 0.437 nan 8.230 nan 0.000 0.437 46 E N 0.322 120.491 120.200 -0.052 0.000 2.172 46 E HA -0.278 4.071 4.350 -0.001 0.000 0.213 46 E C 1.578 177.999 176.600 -0.298 0.000 1.051 46 E CA 1.778 58.115 56.400 -0.105 0.000 0.860 46 E CB -0.028 29.686 29.700 0.024 0.000 0.755 46 E HN 0.599 nan 8.360 nan 0.000 0.462 47 E N -1.303 118.587 120.200 -0.516 0.000 2.539 47 E HA 0.205 4.554 4.350 -0.001 0.000 0.215 47 E C 0.621 176.957 176.600 -0.439 0.000 0.965 47 E CA 0.012 56.000 56.400 -0.687 0.000 1.019 47 E CB 0.806 29.621 29.700 -1.476 0.000 1.059 47 E HN 0.205 nan 8.360 nan 0.000 0.496 48 M N 0.637 120.070 119.600 -0.278 0.000 2.644 48 M HA 0.320 4.799 4.480 -0.001 0.000 0.304 48 M C -0.854 175.368 176.300 -0.129 0.000 1.215 48 M CA -0.921 54.285 55.300 -0.157 0.000 0.871 48 M CB 2.069 34.635 32.600 -0.057 0.000 1.740 48 M HN -0.297 nan 8.290 nan 0.000 0.464 49 D N 1.727 122.076 120.400 -0.084 0.000 2.329 49 D HA 0.228 4.867 4.640 -0.001 0.000 0.246 49 D C -1.676 174.597 176.300 -0.045 0.000 1.111 49 D CA -1.365 52.600 54.000 -0.059 0.000 0.941 49 D CB 0.927 41.710 40.800 -0.029 0.000 1.169 49 D HN 0.230 nan 8.370 nan 0.000 0.441 50 P HA -0.123 nan 4.420 nan 0.000 0.217 50 P C 1.139 178.507 177.300 0.114 0.000 1.150 50 P CA 1.139 64.296 63.100 0.094 0.000 0.832 50 P CB 0.297 32.117 31.700 0.199 0.000 0.787 51 K N -0.026 120.416 120.400 0.071 0.000 2.173 51 K HA -0.201 4.118 4.320 -0.001 0.000 0.207 51 K C 0.875 177.512 176.600 0.061 0.000 1.046 51 K CA 1.696 58.019 56.287 0.060 0.000 0.929 51 K CB -0.371 32.151 32.500 0.037 0.000 0.720 51 K HN 0.070 nan 8.250 nan 0.000 0.453 52 D N 0.055 120.485 120.400 0.050 0.000 2.340 52 D HA 0.014 4.654 4.640 -0.001 0.000 0.220 52 D C -0.403 175.942 176.300 0.074 0.000 1.039 52 D CA 0.282 54.313 54.000 0.051 0.000 0.866 52 D CB 0.492 41.310 40.800 0.030 0.000 0.913 52 D HN -0.056 nan 8.370 nan 0.000 0.523 53 V N 2.472 122.450 119.914 0.106 0.000 2.398 53 V HA 0.297 4.416 4.120 -0.001 0.000 0.286 53 V C -0.050 176.146 176.094 0.171 0.000 1.026 53 V CA -0.721 61.671 62.300 0.153 0.000 0.868 53 V CB 2.103 34.060 31.823 0.223 0.000 0.982 53 V HN -0.103 nan 8.190 nan 0.000 0.443 54 I N 5.219 125.874 120.570 0.140 0.000 2.509 54 I HA 0.540 4.709 4.170 -0.001 0.000 0.293 54 I C -0.305 175.883 176.117 0.118 0.000 1.020 54 I CA -0.906 60.466 61.300 0.120 0.000 1.088 54 I CB 2.007 40.069 38.000 0.103 0.000 1.267 54 I HN 0.297 nan 8.210 nan 0.000 0.430 55 V N 6.061 126.037 119.914 0.105 0.000 2.376 55 V HA 0.365 4.484 4.120 -0.001 0.000 0.287 55 V C 0.059 176.216 176.094 0.105 0.000 1.015 55 V CA -0.810 61.548 62.300 0.096 0.000 0.834 55 V CB 1.771 33.637 31.823 0.072 0.000 1.001 55 V HN 0.425 nan 8.190 nan 0.000 0.428 56 V N 4.743 124.728 119.914 0.119 0.000 2.408 56 V HA 0.493 4.612 4.120 -0.001 0.000 0.267 56 V C 0.522 176.707 176.094 0.152 0.000 1.047 56 V CA 0.442 62.823 62.300 0.136 0.000 0.937 56 V CB 1.066 32.987 31.823 0.164 0.000 0.999 56 V HN 0.998 nan 8.190 nan 0.000 0.472 57 T N 3.191 117.838 114.554 0.155 0.000 2.883 57 T HA 0.371 4.720 4.350 -0.001 0.000 0.296 57 T C -0.782 174.038 174.700 0.199 0.000 1.117 57 T CA -0.470 61.763 62.100 0.221 0.000 1.006 57 T CB 1.584 70.594 68.868 0.236 0.000 1.191 57 T HN 0.704 nan 8.240 nan 0.000 0.508 58 H N 2.093 121.265 119.070 0.170 0.000 2.652 58 H HA 0.165 4.721 4.556 -0.001 0.000 0.349 58 H C 1.350 176.613 175.328 -0.108 0.000 1.099 58 H CA 0.001 56.042 56.048 -0.011 0.000 1.417 58 H CB 1.173 30.846 29.762 -0.148 0.000 1.457 58 H HN 0.719 nan 8.280 nan 0.000 0.568 59 K N 3.031 123.488 120.400 0.096 0.000 2.173 59 K HA -0.199 4.120 4.320 -0.001 0.000 0.207 59 K C 0.732 177.332 176.600 -0.001 0.000 1.046 59 K CA 2.007 58.328 56.287 0.057 0.000 0.929 59 K CB 0.159 32.675 32.500 0.028 0.000 0.720 59 K HN 0.455 nan 8.250 nan 0.000 0.453 60 D N 0.724 121.094 120.400 -0.050 0.000 2.144 60 D HA -0.131 4.508 4.640 -0.001 0.000 0.200 60 D C 1.257 177.430 176.300 -0.211 0.000 0.978 60 D CA 1.216 55.047 54.000 -0.282 0.000 0.833 60 D CB -0.208 40.239 40.800 -0.588 0.000 0.961 60 D HN 0.427 nan 8.370 nan 0.000 0.470 61 Y N 0.505 120.846 120.300 0.068 0.000 2.462 61 Y HA 0.124 4.674 4.550 -0.001 0.000 0.293 61 Y C 2.047 177.989 175.900 0.070 0.000 1.195 61 Y CA -0.498 57.636 58.100 0.057 0.000 1.276 61 Y CB -0.755 37.847 38.460 0.238 0.000 1.082 61 Y HN -0.218 nan 8.280 nan 0.000 0.514 62 V N -0.017 119.966 119.914 0.115 0.000 2.220 62 V HA -0.261 3.858 4.120 -0.001 0.000 0.246 62 V C 2.288 178.408 176.094 0.042 0.000 1.049 62 V CA 2.018 64.363 62.300 0.075 0.000 1.003 62 V CB -0.241 31.589 31.823 0.011 0.000 0.634 62 V HN 0.285 nan 8.190 nan 0.000 0.444 63 E N 0.033 120.230 120.200 -0.005 0.000 2.097 63 E HA -0.214 4.135 4.350 -0.001 0.000 0.196 63 E C 2.405 178.975 176.600 -0.050 0.000 1.000 63 E CA 1.083 57.464 56.400 -0.032 0.000 0.804 63 E CB -0.413 29.255 29.700 -0.053 0.000 0.740 63 E HN 0.412 nan 8.360 nan 0.000 0.454 64 R N 0.125 120.568 120.500 -0.095 0.000 2.083 64 R HA -0.070 4.270 4.340 -0.001 0.000 0.237 64 R C 2.441 178.756 176.300 0.024 0.000 1.137 64 R CA 1.444 57.403 56.100 -0.236 0.000 0.951 64 R CB -1.524 28.284 30.300 -0.821 0.000 0.851 64 R HN 0.224 nan 8.270 nan 0.000 0.434 65 T N 1.767 116.427 114.554 0.177 0.000 2.684 65 T HA -0.137 4.212 4.350 -0.001 0.000 0.267 65 T C 1.757 176.483 174.700 0.043 0.000 1.036 65 T CA 1.582 63.800 62.100 0.196 0.000 1.148 65 T CB -0.085 68.882 68.868 0.165 0.000 0.863 65 T HN 0.335 nan 8.240 nan 0.000 0.436 66 K N 0.673 121.080 120.400 0.011 0.000 2.211 66 K HA -0.071 4.249 4.320 -0.001 0.000 0.204 66 K C 2.385 178.962 176.600 -0.038 0.000 1.047 66 K CA 0.808 57.078 56.287 -0.028 0.000 0.935 66 K CB 0.017 32.504 32.500 -0.022 0.000 0.728 66 K HN 0.210 nan 8.250 nan 0.000 0.452 67 K N 0.933 121.319 120.400 -0.024 0.000 2.007 67 K HA -0.069 4.250 4.320 -0.001 0.000 0.206 67 K C 1.943 178.527 176.600 -0.028 0.000 1.047 67 K CA 1.079 57.349 56.287 -0.028 0.000 0.937 67 K CB -0.090 32.390 32.500 -0.033 0.000 0.718 67 K HN 0.136 nan 8.250 nan 0.000 0.438 68 E N 0.800 121.002 120.200 0.003 0.000 2.110 68 E HA -0.076 4.273 4.350 -0.001 0.000 0.193 68 E C 0.988 177.517 176.600 -0.118 0.000 0.988 68 E CA 0.799 57.189 56.400 -0.017 0.000 0.804 68 E CB 0.065 29.798 29.700 0.054 0.000 0.745 68 E HN 0.262 nan 8.360 nan 0.000 0.458 69 L N 2.186 123.288 121.223 -0.202 0.000 2.825 69 L HA 0.190 4.529 4.340 -0.001 0.000 0.236 69 L C -1.661 175.036 176.870 -0.288 0.000 1.301 69 L CA -1.199 53.379 54.840 -0.436 0.000 0.977 69 L CB 0.835 42.411 42.059 -0.805 0.000 1.300 69 L HN -0.102 nan 8.230 nan 0.000 0.486 70 P HA -0.184 nan 4.420 nan 0.000 0.218 70 P C 0.823 178.102 177.300 -0.034 0.000 1.148 70 P CA 1.378 64.438 63.100 -0.067 0.000 0.822 70 P CB 0.452 32.132 31.700 -0.033 0.000 0.784 71 E N -0.614 119.591 120.200 0.008 0.000 2.338 71 E HA -0.037 4.312 4.350 -0.001 0.000 0.197 71 E C 0.829 177.510 176.600 0.134 0.000 1.007 71 E CA 0.028 56.493 56.400 0.109 0.000 0.849 71 E CB -0.796 29.045 29.700 0.235 0.000 0.774 71 E HN 0.172 nan 8.360 nan 0.000 0.506 72 L N 2.061 123.294 121.223 0.018 0.000 2.455 72 L HA 0.181 4.521 4.340 -0.001 0.000 0.272 72 L C -2.346 174.541 176.870 0.028 0.000 1.174 72 L CA -2.155 52.705 54.840 0.034 0.000 0.869 72 L CB 0.206 42.154 42.059 -0.185 0.000 1.130 72 L HN -0.150 nan 8.230 nan 0.000 0.474 73 P HA 0.081 nan 4.420 nan 0.000 0.269 73 P C -0.077 177.238 177.300 0.025 0.000 1.215 73 P CA -0.144 62.980 63.100 0.040 0.000 0.780 73 P CB 0.522 32.252 31.700 0.051 0.000 0.898 74 D N 1.671 122.080 120.400 0.016 0.000 2.144 74 D HA -0.175 4.465 4.640 -0.001 0.000 0.199 74 D C 1.621 177.933 176.300 0.020 0.000 0.984 74 D CA 1.285 55.291 54.000 0.011 0.000 0.834 74 D CB -0.159 40.644 40.800 0.005 0.000 0.955 74 D HN 0.598 nan 8.370 nan 0.000 0.465 75 E N 1.029 121.245 120.200 0.026 0.000 2.204 75 E HA -0.165 4.185 4.350 -0.001 0.000 0.195 75 E C 1.018 177.645 176.600 0.044 0.000 0.990 75 E CA 0.751 57.171 56.400 0.033 0.000 0.821 75 E CB -0.547 29.172 29.700 0.033 0.000 0.750 75 E HN 0.157 nan 8.360 nan 0.000 0.477 76 N N 0.755 119.485 118.700 0.051 0.000 2.515 76 N HA 0.140 4.879 4.740 -0.001 0.000 0.191 76 N C 0.015 175.565 175.510 0.066 0.000 1.182 76 N CA 0.356 53.446 53.050 0.066 0.000 0.879 76 N CB 0.120 38.658 38.487 0.085 0.000 0.984 76 N HN 0.299 nan 8.380 nan 0.000 0.453 77 I N 1.455 122.057 120.570 0.052 0.000 2.321 77 I HA 0.228 4.398 4.170 -0.001 0.000 0.291 77 I C -0.313 175.841 176.117 0.061 0.000 0.998 77 I CA -0.544 60.789 61.300 0.056 0.000 1.227 77 I CB 1.238 39.262 38.000 0.041 0.000 1.368 77 I HN -0.231 nan 8.210 nan 0.000 0.466 78 I N 5.400 126.015 120.570 0.076 0.000 2.359 78 I HA 0.417 4.586 4.170 -0.001 0.000 0.294 78 I C 0.420 176.582 176.117 0.075 0.000 0.987 78 I CA -0.406 60.940 61.300 0.075 0.000 1.225 78 I CB 1.726 39.778 38.000 0.086 0.000 1.366 78 I HN 0.559 nan 8.210 nan 0.000 0.466 79 A N 6.688 129.549 122.820 0.068 0.000 2.258 79 A HA 0.511 4.830 4.320 -0.001 0.000 0.316 79 A C 0.029 177.642 177.584 0.049 0.000 1.279 79 A CA -0.598 51.479 52.037 0.067 0.000 0.876 79 A CB 0.396 19.425 19.000 0.050 0.000 1.170 79 A HN 0.743 nan 8.150 nan 0.000 0.520 80 E N 3.765 123.925 120.200 -0.068 0.000 2.313 80 E HA 0.233 4.583 4.350 -0.001 0.000 0.272 80 E C -1.525 174.862 176.600 -0.355 0.000 1.038 80 E CA -1.838 54.383 56.400 -0.298 0.000 0.863 80 E CB 1.373 30.877 29.700 -0.327 0.000 1.060 80 E HN 0.481 nan 8.360 nan 0.000 0.402 81 P HA -0.061 nan 4.420 nan 0.000 0.220 81 P C 0.077 177.167 177.300 -0.350 0.000 1.152 81 P CA 1.240 64.099 63.100 -0.401 0.000 0.812 81 P CB 0.782 32.139 31.700 -0.572 0.000 0.792 82 M N -0.677 118.724 119.600 -0.332 0.000 2.520 82 M HA 0.276 4.755 4.480 -0.001 0.000 0.280 82 M C -0.928 175.421 176.300 0.082 0.000 1.232 82 M CA -0.869 54.400 55.300 -0.052 0.000 0.892 82 M CB 3.487 36.167 32.600 0.133 0.000 1.728 82 M HN -0.301 nan 8.290 nan 0.000 0.475 83 K N 1.927 122.447 120.400 0.200 0.000 2.258 83 K HA 0.438 4.757 4.320 -0.001 0.000 0.284 83 K C -0.583 176.155 176.600 0.231 0.000 1.051 83 K CA -0.753 55.688 56.287 0.258 0.000 0.923 83 K CB 1.019 33.693 32.500 0.289 0.000 1.046 83 K HN 0.357 nan 8.250 nan 0.000 0.474 84 K N 3.045 123.583 120.400 0.230 0.000 2.972 84 K HA 0.175 4.495 4.320 -0.001 0.000 0.209 84 K C -0.680 175.990 176.600 0.117 0.000 1.128 84 K CA -0.594 55.767 56.287 0.123 0.000 1.024 84 K CB -0.301 32.200 32.500 0.001 0.000 0.754 84 K HN 0.778 nan 8.250 nan 0.000 0.454 85 N N 0.366 119.163 118.700 0.162 0.000 6.799 85 N HA -0.202 4.537 4.740 -0.001 0.000 0.418 85 N C 1.167 176.792 175.510 0.192 0.000 0.942 85 N CA 1.662 54.816 53.050 0.173 0.000 1.476 85 N CB -0.667 37.915 38.487 0.159 0.000 0.802 85 N HN 0.363 nan 8.380 nan 0.000 0.350 86 T N -3.074 111.608 114.554 0.214 0.000 2.962 86 T HA 0.116 4.466 4.350 -0.001 0.000 0.270 86 T C 1.694 176.544 174.700 0.250 0.000 1.088 86 T CA 1.774 64.022 62.100 0.248 0.000 1.127 86 T CB -0.288 68.756 68.868 0.294 0.000 0.883 86 T HN 0.718 nan 8.240 nan 0.000 0.493 87 A N 3.480 126.416 122.820 0.194 0.000 1.835 87 A HA 0.064 4.384 4.320 -0.001 0.000 0.215 87 A C 0.662 178.354 177.584 0.180 0.000 1.199 87 A CA 1.339 53.474 52.037 0.163 0.000 0.615 87 A CB -1.561 17.481 19.000 0.070 0.000 0.838 87 A HN 0.524 nan 8.150 nan 0.000 0.444 88 P HA -0.154 nan 4.420 nan 0.000 0.215 88 P C 1.648 179.119 177.300 0.285 0.000 1.153 88 P CA 2.080 65.231 63.100 0.085 0.000 0.853 88 P CB -0.309 31.287 31.700 -0.173 0.000 0.788 89 A N -0.124 122.873 122.820 0.295 0.000 1.940 89 A HA -0.281 4.038 4.320 -0.001 0.000 0.221 89 A C 2.540 180.328 177.584 0.340 0.000 1.190 89 A CA 2.312 54.540 52.037 0.318 0.000 0.647 89 A CB -1.921 17.244 19.000 0.275 0.000 0.821 89 A HN 0.276 nan 8.150 nan 0.000 0.457 90 C N -2.707 116.833 119.300 0.400 0.000 2.450 90 C HA 0.037 4.496 4.460 -0.001 0.000 0.279 90 C C 2.344 177.671 174.990 0.561 0.000 1.335 90 C CA 0.694 60.011 59.018 0.499 0.000 1.749 90 C CB -1.605 26.509 27.740 0.624 0.000 1.963 90 C HN 0.655 nan 8.230 nan 0.000 0.501 91 F N 2.455 122.623 119.950 0.363 0.000 2.084 91 F HA -0.063 4.463 4.527 -0.001 0.000 0.296 91 F C 2.300 178.232 175.800 0.220 0.000 1.111 91 F CA 1.928 60.088 58.000 0.267 0.000 1.224 91 F CB -0.460 38.602 39.000 0.103 0.000 0.991 91 F HN 0.226 nan 8.300 nan 0.000 0.471 92 I N -1.770 119.019 120.570 0.365 0.000 2.264 92 I HA -0.110 4.059 4.170 -0.001 0.000 0.248 92 I C 2.348 178.563 176.117 0.164 0.000 1.111 92 I CA 1.851 63.296 61.300 0.242 0.000 1.382 92 I CB -1.745 36.418 38.000 0.272 0.000 1.060 92 I HN 0.171 nan 8.210 nan 0.000 0.418 93 G N 1.212 110.132 108.800 0.200 0.000 2.402 93 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.216 93 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.216 93 G C 1.544 176.535 174.900 0.151 0.000 1.162 93 G CA 1.292 46.495 45.100 0.171 0.000 0.777 93 G HN 0.461 nan 8.290 nan 0.000 0.539 94 T N 0.232 114.892 114.554 0.177 0.000 2.951 94 T HA 0.004 4.353 4.350 -0.001 0.000 0.268 94 T C 2.129 176.866 174.700 0.062 0.000 1.073 94 T CA 1.157 63.362 62.100 0.175 0.000 1.134 94 T CB -0.003 69.035 68.868 0.284 0.000 0.884 94 T HN 0.315 nan 8.240 nan 0.000 0.479 95 K N 0.526 120.915 120.400 -0.018 0.000 2.211 95 K HA -0.015 4.304 4.320 -0.001 0.000 0.203 95 K C 1.681 178.290 176.600 0.015 0.000 1.050 95 K CA 0.691 56.952 56.287 -0.044 0.000 0.945 95 K CB -0.134 32.320 32.500 -0.076 0.000 0.732 95 K HN 0.157 nan 8.250 nan 0.000 0.451 96 L N 0.671 121.921 121.223 0.044 0.000 2.275 96 L HA 0.014 4.353 4.340 -0.001 0.000 0.215 96 L C 1.128 178.030 176.870 0.054 0.000 1.119 96 L CA 0.949 55.819 54.840 0.051 0.000 0.790 96 L CB -0.813 41.284 42.059 0.064 0.000 0.919 96 L HN 0.101 nan 8.230 nan 0.000 0.443 97 A N -1.245 121.614 122.820 0.064 0.000 2.267 97 A HA 0.267 4.587 4.320 -0.001 0.000 0.271 97 A C -0.024 177.593 177.584 0.055 0.000 1.131 97 A CA -0.563 51.513 52.037 0.065 0.000 0.818 97 A CB 0.025 19.076 19.000 0.084 0.000 1.118 97 A HN 0.125 nan 8.150 nan 0.000 0.501 98 D N -0.342 120.090 120.400 0.053 0.000 2.339 98 D HA 0.217 4.856 4.640 -0.001 0.000 0.245 98 D C 0.417 176.750 176.300 0.055 0.000 1.115 98 D CA -0.149 53.879 54.000 0.047 0.000 0.917 98 D CB 0.810 41.634 40.800 0.040 0.000 1.192 98 D HN 0.419 nan 8.370 nan 0.000 0.428 99 D N 0.151 120.580 120.400 0.048 0.000 2.133 99 D HA -0.192 4.447 4.640 -0.001 0.000 0.195 99 D C 1.057 177.398 176.300 0.067 0.000 0.997 99 D CA 1.255 55.287 54.000 0.052 0.000 0.840 99 D CB 0.075 40.900 40.800 0.041 0.000 0.947 99 D HN 0.369 nan 8.370 nan 0.000 0.452 100 D N -0.198 120.238 120.400 0.060 0.000 2.340 100 D HA 0.004 4.644 4.640 -0.001 0.000 0.217 100 D C -0.241 176.100 176.300 0.069 0.000 1.081 100 D CA -0.105 53.933 54.000 0.064 0.000 0.842 100 D CB 0.071 40.899 40.800 0.047 0.000 0.934 100 D HN 0.138 nan 8.370 nan 0.000 0.511 101 E N 1.225 121.469 120.200 0.074 0.000 2.289 101 E HA 0.196 4.545 4.350 -0.001 0.000 0.278 101 E C -2.271 174.385 176.600 0.093 0.000 1.032 101 E CA -2.175 54.267 56.400 0.070 0.000 0.854 101 E CB 1.014 30.752 29.700 0.063 0.000 1.046 101 E HN 0.048 nan 8.360 nan 0.000 0.409 102 P HA 0.049 nan 4.420 nan 0.000 0.282 102 P C -0.948 176.382 177.300 0.050 0.000 1.262 102 P CA -0.189 62.955 63.100 0.074 0.000 0.773 102 P CB 0.949 32.674 31.700 0.041 0.000 0.879 103 V N 5.399 125.330 119.914 0.029 0.000 2.384 103 V HA 0.219 4.339 4.120 -0.001 0.000 0.287 103 V C 0.295 176.251 176.094 -0.231 0.000 1.020 103 V CA -0.809 61.462 62.300 -0.047 0.000 0.850 103 V CB 1.469 33.313 31.823 0.034 0.000 0.987 103 V HN 0.400 nan 8.190 nan 0.000 0.436 104 L N 7.164 128.304 121.223 -0.140 0.000 2.255 104 L HA 0.536 4.875 4.340 -0.001 0.000 0.289 104 L C -0.238 176.524 176.870 -0.180 0.000 1.046 104 L CA 0.246 54.990 54.840 -0.161 0.000 0.816 104 L CB 1.329 43.343 42.059 -0.075 0.000 1.197 104 L HN 0.456 nan 8.230 nan 0.000 0.427 105 V N 7.214 126.964 119.914 -0.273 0.000 2.385 105 V HA 0.363 4.483 4.120 -0.001 0.000 0.269 105 V C 0.116 176.155 176.094 -0.091 0.000 1.043 105 V CA -0.357 61.840 62.300 -0.172 0.000 0.906 105 V CB 0.918 32.599 31.823 -0.236 0.000 0.995 105 V HN 0.574 nan 8.190 nan 0.000 0.467 106 L N 7.528 128.713 121.223 -0.063 0.000 2.376 106 L HA 0.484 4.823 4.340 -0.001 0.000 0.275 106 L C -2.561 174.233 176.870 -0.127 0.000 0.987 106 L CA -1.898 52.877 54.840 -0.108 0.000 0.828 106 L CB 2.587 44.588 42.059 -0.097 0.000 1.249 106 L HN 0.384 nan 8.230 nan 0.000 0.409 107 P HA 0.014 nan 4.420 nan 0.000 0.267 107 P C 0.050 177.145 177.300 -0.341 0.000 1.200 107 P CA 0.020 62.928 63.100 -0.319 0.000 0.772 107 P CB 0.999 32.353 31.700 -0.577 0.000 0.855 108 A N 2.475 125.168 122.820 -0.212 0.000 2.275 108 A HA -0.005 4.314 4.320 -0.001 0.000 0.212 108 A C 0.895 178.379 177.584 -0.166 0.000 1.201 108 A CA 0.477 52.411 52.037 -0.172 0.000 0.843 108 A CB -0.635 18.270 19.000 -0.158 0.000 0.873 108 A HN 0.567 nan 8.150 nan 0.000 0.492 109 D N -1.101 119.195 120.400 -0.173 0.000 2.463 109 D HA 0.080 4.719 4.640 -0.001 0.000 0.224 109 D C -0.348 175.975 176.300 0.039 0.000 1.174 109 D CA -0.273 53.667 54.000 -0.100 0.000 0.829 109 D CB -0.499 40.239 40.800 -0.103 0.000 0.993 109 D HN 0.270 nan 8.370 nan 0.000 0.497 110 H N 0.986 119.967 119.070 -0.147 0.000 2.467 110 H HA 0.458 5.013 4.556 -0.001 0.000 0.331 110 H C -0.186 174.959 175.328 -0.306 0.000 1.120 110 H CA -0.558 55.353 56.048 -0.228 0.000 1.270 110 H CB 1.357 31.091 29.762 -0.046 0.000 1.466 110 H HN 0.017 nan 8.280 nan 0.000 0.504 111 R N 3.502 123.793 120.500 -0.347 0.000 2.320 111 R HA 0.413 4.753 4.340 -0.001 0.000 0.319 111 R C -1.310 174.753 176.300 -0.394 0.000 0.969 111 R CA -0.502 55.337 56.100 -0.436 0.000 0.857 111 R CB -0.074 29.873 30.300 -0.589 0.000 1.160 111 R HN 0.579 nan 8.270 nan 0.000 0.491 112 I N 7.747 128.121 120.570 -0.327 0.000 2.464 112 I HA 0.303 4.472 4.170 -0.001 0.000 0.277 112 I C -1.482 174.464 176.117 -0.285 0.000 1.040 112 I CA -2.180 58.983 61.300 -0.228 0.000 1.153 112 I CB 1.953 39.803 38.000 -0.250 0.000 1.274 112 I HN 0.486 nan 8.210 nan 0.000 0.469 113 P HA -0.160 nan 4.420 nan 0.000 0.215 113 P C 0.370 177.579 177.300 -0.152 0.000 1.153 113 P CA 1.308 64.271 63.100 -0.228 0.000 0.853 113 P CB 0.167 31.760 31.700 -0.177 0.000 0.788 114 D N -0.031 120.293 120.400 -0.126 0.000 2.468 114 D HA 0.050 4.689 4.640 -0.001 0.000 0.218 114 D C 1.115 177.336 176.300 -0.131 0.000 1.155 114 D CA 0.080 54.029 54.000 -0.086 0.000 0.924 114 D CB 0.441 41.223 40.800 -0.031 0.000 1.029 114 D HN 0.053 nan 8.370 nan 0.000 0.515 115 T N 0.646 115.163 114.554 -0.061 0.000 2.962 115 T HA -0.086 4.264 4.350 -0.001 0.000 0.270 115 T C 1.562 176.376 174.700 0.190 0.000 1.088 115 T CA 0.842 62.945 62.100 0.006 0.000 1.127 115 T CB 0.188 69.110 68.868 0.090 0.000 0.883 115 T HN 0.229 nan 8.240 nan 0.000 0.493 116 K N 0.765 121.248 120.400 0.138 0.000 2.137 116 K HA 0.161 4.480 4.320 -0.001 0.000 0.202 116 K C 2.477 179.146 176.600 0.114 0.000 1.052 116 K CA 0.608 57.001 56.287 0.177 0.000 0.961 116 K CB -0.072 32.494 32.500 0.110 0.000 0.741 116 K HN 0.237 nan 8.250 nan 0.000 0.452 117 K N 0.526 120.947 120.400 0.035 0.000 2.074 117 K HA -0.192 4.127 4.320 -0.001 0.000 0.209 117 K C 1.888 178.433 176.600 -0.091 0.000 1.048 117 K CA 1.490 57.788 56.287 0.019 0.000 0.926 117 K CB -0.187 32.335 32.500 0.037 0.000 0.713 117 K HN 0.046 nan 8.250 nan 0.000 0.444 118 F N -0.431 119.214 119.950 -0.508 0.000 2.069 118 F HA -0.212 4.314 4.527 -0.001 0.000 0.298 118 F C 1.569 177.136 175.800 -0.388 0.000 1.113 118 F CA 1.681 59.242 58.000 -0.732 0.000 1.214 118 F CB -0.451 38.054 39.000 -0.825 0.000 0.978 118 F HN 0.108 nan 8.300 nan 0.000 0.474 119 W N 1.022 122.226 121.300 -0.160 0.000 2.402 119 W HA -0.062 4.597 4.660 -0.001 0.000 0.286 119 W C 2.444 178.862 176.519 -0.168 0.000 1.221 119 W CA 1.056 58.270 57.345 -0.218 0.000 1.257 119 W CB -0.250 29.186 29.460 -0.041 0.000 1.120 119 W HN -0.099 nan 8.180 nan 0.000 0.551 120 K N -0.507 119.965 120.400 0.119 0.000 2.063 120 K HA -0.147 4.172 4.320 -0.001 0.000 0.208 120 K C 1.817 178.444 176.600 0.045 0.000 1.048 120 K CA 1.973 58.308 56.287 0.081 0.000 0.928 120 K CB -0.695 31.854 32.500 0.081 0.000 0.713 120 K HN 0.033 nan 8.250 nan 0.000 0.442 121 T N 0.921 115.490 114.554 0.026 0.000 2.788 121 T HA -0.094 4.255 4.350 -0.001 0.000 0.268 121 T C 1.959 176.692 174.700 0.055 0.000 1.044 121 T CA 1.115 63.265 62.100 0.084 0.000 1.139 121 T CB -0.100 68.928 68.868 0.266 0.000 0.867 121 T HN -0.041 nan 8.240 nan 0.000 0.454 122 V N 1.113 120.919 119.914 -0.181 0.000 2.667 122 V HA -0.088 4.031 4.120 -0.001 0.000 0.252 122 V C 2.367 178.471 176.094 0.016 0.000 1.065 122 V CA 1.322 63.541 62.300 -0.135 0.000 1.083 122 V CB -0.435 31.080 31.823 -0.513 0.000 0.692 122 V HN 0.447 nan 8.190 nan 0.000 0.468 123 K N 0.201 120.630 120.400 0.049 0.000 2.001 123 K HA -0.168 4.152 4.320 -0.001 0.000 0.208 123 K C 2.336 178.931 176.600 -0.008 0.000 1.048 123 K CA 1.365 57.677 56.287 0.042 0.000 0.932 123 K CB -0.227 32.304 32.500 0.053 0.000 0.715 123 K HN 0.248 nan 8.250 nan 0.000 0.437 124 K N 0.825 121.221 120.400 -0.006 0.000 2.063 124 K HA -0.163 4.156 4.320 -0.001 0.000 0.208 124 K C 2.129 178.666 176.600 -0.104 0.000 1.048 124 K CA 1.398 57.666 56.287 -0.033 0.000 0.928 124 K CB -0.148 32.348 32.500 -0.008 0.000 0.713 124 K HN 0.149 nan 8.250 nan 0.000 0.442 125 A N 1.365 124.111 122.820 -0.124 0.000 1.940 125 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 125 A C 2.144 179.507 177.584 -0.368 0.000 1.176 125 A CA 1.320 53.169 52.037 -0.314 0.000 0.631 125 A CB -0.557 18.297 19.000 -0.242 0.000 0.814 125 A HN 0.321 nan 8.150 nan 0.000 0.446 126 L N -0.555 120.564 121.223 -0.175 0.000 2.046 126 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 126 L C 2.020 178.794 176.870 -0.161 0.000 1.077 126 L CA 1.575 56.331 54.840 -0.140 0.000 0.747 126 L CB -0.502 41.529 42.059 -0.047 0.000 0.896 126 L HN 0.360 nan 8.230 nan 0.000 0.432 127 D N -0.208 120.110 120.400 -0.136 0.000 2.149 127 D HA -0.094 4.545 4.640 -0.001 0.000 0.201 127 D C 2.213 178.428 176.300 -0.141 0.000 0.972 127 D CA 1.272 55.203 54.000 -0.115 0.000 0.835 127 D CB -0.008 40.746 40.800 -0.077 0.000 0.966 127 D HN 0.301 nan 8.370 nan 0.000 0.476 128 A N 1.225 123.940 122.820 -0.175 0.000 1.883 128 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 128 A C 2.176 179.705 177.584 -0.090 0.000 1.186 128 A CA 1.046 53.046 52.037 -0.062 0.000 0.624 128 A CB -0.786 18.140 19.000 -0.122 0.000 0.822 128 A HN 0.221 nan 8.150 nan 0.000 0.444 129 L N -0.040 120.881 121.223 -0.503 0.000 1.989 129 L HA -0.189 4.150 4.340 -0.001 0.000 0.211 129 L C 2.283 179.169 176.870 0.026 0.000 1.071 129 L CA 2.447 57.178 54.840 -0.182 0.000 0.749 129 L CB -0.675 41.245 42.059 -0.231 0.000 0.890 129 L HN 0.392 nan 8.230 nan 0.000 0.431 130 E N -0.144 120.022 120.200 -0.057 0.000 2.085 130 E HA -0.294 4.055 4.350 -0.001 0.000 0.194 130 E C 2.229 178.780 176.600 -0.082 0.000 0.994 130 E CA 1.528 57.901 56.400 -0.045 0.000 0.801 130 E CB -0.195 29.466 29.700 -0.065 0.000 0.743 130 E HN 0.555 nan 8.360 nan 0.000 0.453 131 K N -0.598 119.693 120.400 -0.182 0.000 2.116 131 K HA -0.098 4.221 4.320 -0.001 0.000 0.203 131 K C 1.192 177.511 176.600 -0.468 0.000 1.052 131 K CA 1.038 57.068 56.287 -0.429 0.000 0.952 131 K CB 0.138 32.191 32.500 -0.744 0.000 0.729 131 K HN 0.127 nan 8.250 nan 0.000 0.446 132 Y N 0.098 120.470 120.300 0.119 0.000 2.471 132 Y HA 0.175 4.725 4.550 -0.001 0.000 0.249 132 Y C 0.053 176.040 175.900 0.145 0.000 1.116 132 Y CA -0.711 57.465 58.100 0.126 0.000 1.240 132 Y CB 0.589 39.136 38.460 0.146 0.000 1.251 132 Y HN 0.021 nan 8.280 nan 0.000 0.527 133 D N 0.371 120.962 120.400 0.319 0.000 3.254 133 D HA -0.097 4.542 4.640 -0.001 0.000 0.216 133 D C 1.016 177.511 176.300 0.325 0.000 1.556 133 D CA 1.945 56.126 54.000 0.302 0.000 1.105 133 D CB -1.095 39.808 40.800 0.172 0.000 0.682 133 D HN 0.656 nan 8.370 nan 0.000 0.810 134 G N -1.803 107.101 108.800 0.173 0.000 2.760 134 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.246 134 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.246 134 G C -0.867 174.092 174.900 0.100 0.000 1.359 134 G CA -0.156 44.961 45.100 0.027 0.000 0.861 134 G HN 0.733 nan 8.290 nan 0.000 0.541 135 L N -0.273 120.940 121.223 -0.016 0.000 2.305 135 L HA 0.621 4.961 4.340 -0.001 0.000 0.284 135 L C -0.390 176.492 176.870 0.019 0.000 1.013 135 L CA -0.629 54.333 54.840 0.203 0.000 0.819 135 L CB 1.312 43.527 42.059 0.260 0.000 1.227 135 L HN 0.382 nan 8.230 nan 0.000 0.417 136 F N 1.037 121.101 119.950 0.191 0.000 2.399 136 F HA 0.539 5.065 4.527 -0.001 0.000 0.334 136 F C 0.896 176.747 175.800 0.084 0.000 1.097 136 F CA -0.442 57.572 58.000 0.025 0.000 1.076 136 F CB 2.064 40.972 39.000 -0.154 0.000 1.162 136 F HN 0.399 nan 8.300 nan 0.000 0.495 137 T N -0.996 113.632 114.554 0.124 0.000 2.924 137 T HA 0.672 5.021 4.350 -0.001 0.000 0.291 137 T C -1.034 173.557 174.700 -0.181 0.000 1.045 137 T CA -0.771 61.396 62.100 0.112 0.000 1.015 137 T CB 1.324 70.335 68.868 0.238 0.000 1.103 137 T HN 0.181 nan 8.240 nan 0.000 0.496 138 F N 0.981 120.840 119.950 -0.152 0.000 2.332 138 F HA 0.582 5.109 4.527 -0.001 0.000 0.368 138 F C 0.998 176.597 175.800 -0.335 0.000 1.110 138 F CA -0.630 57.243 58.000 -0.212 0.000 1.087 138 F CB 1.350 40.212 39.000 -0.229 0.000 1.235 138 F HN 0.952 nan 8.300 nan 0.000 0.470 139 G N 5.096 113.783 108.800 -0.188 0.000 2.320 139 G HA2 0.501 4.461 3.960 -0.001 0.000 0.300 139 G HA3 0.501 4.461 3.960 -0.001 0.000 0.300 139 G C -0.287 174.380 174.900 -0.389 0.000 1.126 139 G CA -0.468 44.459 45.100 -0.288 0.000 0.896 139 G HN 0.375 nan 8.290 nan 0.000 0.436 140 I N 2.371 122.635 120.570 -0.511 0.000 2.519 140 I HA 0.096 4.265 4.170 -0.001 0.000 0.287 140 I C 0.677 176.490 176.117 -0.508 0.000 1.047 140 I CA -0.676 60.303 61.300 -0.535 0.000 1.381 140 I CB 1.472 39.173 38.000 -0.500 0.000 1.417 140 I HN 0.052 nan 8.210 nan 0.000 0.540 141 V N 7.854 127.484 119.914 -0.473 0.000 2.508 141 V HA 0.129 4.248 4.120 -0.001 0.000 0.281 141 V C -2.019 173.600 176.094 -0.792 0.000 1.041 141 V CA -1.199 60.807 62.300 -0.489 0.000 1.016 141 V CB 0.452 32.086 31.823 -0.315 0.000 0.984 141 V HN 0.626 nan 8.190 nan 0.000 0.478 142 P HA 0.193 nan 4.420 nan 0.000 0.271 142 P C 0.706 177.628 177.300 -0.630 0.000 1.216 142 P CA -0.069 62.105 63.100 -1.542 0.000 0.771 142 P CB 0.620 31.727 31.700 -0.988 0.000 0.864 143 T N 0.226 114.562 114.554 -0.363 0.000 3.040 143 T HA 0.176 4.525 4.350 -0.001 0.000 0.250 143 T C 0.615 175.406 174.700 0.152 0.000 1.058 143 T CA -0.171 61.928 62.100 -0.003 0.000 0.988 143 T CB 0.065 68.990 68.868 0.095 0.000 0.993 143 T HN 0.503 nan 8.240 nan 0.000 0.519 144 R N 0.128 120.828 120.500 0.332 0.000 2.747 144 R HA 0.471 4.810 4.340 -0.001 0.000 0.272 144 R C -3.315 173.281 176.300 0.494 0.000 1.032 144 R CA -1.742 54.563 56.100 0.341 0.000 0.896 144 R CB 0.050 30.525 30.300 0.291 0.000 1.253 144 R HN -0.193 nan 8.270 nan 0.000 0.461 145 P HA 0.219 nan 4.420 nan 0.000 0.208 145 P C -0.952 176.548 177.300 0.334 0.000 1.837 145 P CA -0.218 63.112 63.100 0.385 0.000 0.953 145 P CB 0.224 32.043 31.700 0.197 0.000 1.870 146 E N 1.100 121.510 120.200 0.350 0.000 2.351 146 E HA 0.094 4.443 4.350 -0.001 0.000 0.266 146 E C 0.858 177.480 176.600 0.037 0.000 1.031 146 E CA 0.068 56.473 56.400 0.009 0.000 0.911 146 E CB 0.759 30.216 29.700 -0.405 0.000 0.986 146 E HN 0.346 nan 8.360 nan 0.000 0.446 147 T N 0.387 114.944 114.554 0.006 0.000 2.680 147 T HA 0.176 4.525 4.350 -0.001 0.000 0.314 147 T C 1.123 175.765 174.700 -0.096 0.000 1.045 147 T CA -0.133 61.984 62.100 0.028 0.000 1.025 147 T CB 0.668 69.531 68.868 -0.008 0.000 1.000 147 T HN 0.730 nan 8.240 nan 0.000 0.535 148 G N 0.200 108.996 108.800 -0.007 0.000 2.305 148 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.287 148 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.287 148 G C -0.401 174.457 174.900 -0.070 0.000 1.036 148 G CA 0.377 45.454 45.100 -0.039 0.000 0.887 148 G HN 0.810 nan 8.290 nan 0.000 0.505 149 Y N -0.406 119.904 120.300 0.017 0.000 2.442 149 Y HA 0.613 5.162 4.550 -0.001 0.000 0.344 149 Y C 0.895 176.807 175.900 0.020 0.000 0.976 149 Y CA -1.197 56.827 58.100 -0.126 0.000 1.040 149 Y CB 1.677 39.812 38.460 -0.542 0.000 1.228 149 Y HN 0.339 nan 8.280 nan 0.000 0.451 150 G N 1.749 110.620 108.800 0.119 0.000 2.569 150 G HA2 0.308 4.267 3.960 -0.001 0.000 0.249 150 G HA3 0.308 4.267 3.960 -0.001 0.000 0.249 150 G C -1.545 173.239 174.900 -0.193 0.000 1.216 150 G CA 0.142 45.253 45.100 0.018 0.000 0.845 150 G HN 0.451 nan 8.290 nan 0.000 0.568 151 Y N -1.013 119.094 120.300 -0.322 0.000 2.602 151 Y HA 0.602 5.151 4.550 -0.001 0.000 0.342 151 Y C 0.223 175.783 175.900 -0.567 0.000 1.029 151 Y CA -0.799 57.078 58.100 -0.371 0.000 1.080 151 Y CB 2.412 40.547 38.460 -0.541 0.000 1.284 151 Y HN 0.308 nan 8.280 nan 0.000 0.485 152 I N 1.484 121.888 120.570 -0.276 0.000 2.439 152 I HA 0.241 4.410 4.170 -0.001 0.000 0.285 152 I C -0.622 175.266 176.117 -0.382 0.000 1.021 152 I CA -0.589 60.520 61.300 -0.319 0.000 1.091 152 I CB 1.684 39.550 38.000 -0.224 0.000 1.242 152 I HN 0.552 nan 8.210 nan 0.000 0.439 153 E N 6.368 126.269 120.200 -0.497 0.000 2.301 153 E HA 0.414 4.763 4.350 -0.001 0.000 0.275 153 E C -0.720 175.609 176.600 -0.453 0.000 1.030 153 E CA -0.618 55.308 56.400 -0.791 0.000 0.852 153 E CB 1.207 30.376 29.700 -0.884 0.000 1.060 153 E HN 0.453 nan 8.360 nan 0.000 0.401 154 I N 3.767 124.062 120.570 -0.457 0.000 2.371 154 I HA 0.189 4.358 4.170 -0.001 0.000 0.290 154 I C 0.971 176.957 176.117 -0.218 0.000 1.028 154 I CA -0.254 60.847 61.300 -0.333 0.000 1.345 154 I CB 1.069 38.784 38.000 -0.474 0.000 1.407 154 I HN 0.611 nan 8.210 nan 0.000 0.501 155 G N 5.372 114.100 108.800 -0.121 0.000 2.630 155 G HA2 0.203 4.162 3.960 -0.001 0.000 0.223 155 G HA3 0.203 4.162 3.960 -0.001 0.000 0.223 155 G C -0.235 174.661 174.900 -0.006 0.000 1.434 155 G CA -0.478 44.581 45.100 -0.069 0.000 1.057 155 G HN 0.757 nan 8.290 nan 0.000 0.570 156 E N -0.001 120.190 120.200 -0.015 0.000 2.384 156 E HA 0.111 4.460 4.350 -0.001 0.000 0.266 156 E C 0.083 176.681 176.600 -0.003 0.000 1.012 156 E CA -0.235 56.163 56.400 -0.004 0.000 0.901 156 E CB 0.916 30.594 29.700 -0.036 0.000 0.967 156 E HN 0.464 nan 8.360 nan 0.000 0.435 157 E N 3.468 123.677 120.200 0.014 0.000 2.452 157 E HA -0.069 4.281 4.350 -0.001 0.000 0.261 157 E C -0.015 176.429 176.600 -0.261 0.000 0.987 157 E CA -0.121 56.131 56.400 -0.247 0.000 0.926 157 E CB 0.621 30.188 29.700 -0.221 0.000 0.934 157 E HN 0.724 nan 8.360 nan 0.000 0.452 158 L N 2.815 123.806 121.223 -0.387 0.000 2.265 158 L HA 0.291 4.630 4.340 -0.001 0.000 0.195 158 L C 1.227 177.988 176.870 -0.182 0.000 1.083 158 L CA 0.305 54.919 54.840 -0.377 0.000 0.798 158 L CB 0.004 41.553 42.059 -0.850 0.000 0.989 158 L HN 0.637 nan 8.230 nan 0.000 0.472 159 E N 0.537 120.623 120.200 -0.190 0.000 2.429 159 E HA 0.162 4.511 4.350 -0.001 0.000 0.276 159 E C -1.219 175.291 176.600 -0.151 0.000 0.953 159 E CA -0.750 55.613 56.400 -0.061 0.000 0.787 159 E CB 1.721 31.482 29.700 0.102 0.000 1.307 159 E HN 0.233 nan 8.360 nan 0.000 0.458 160 E N 0.882 121.033 120.200 -0.080 0.000 2.765 160 E HA 0.090 4.439 4.350 -0.001 0.000 0.256 160 E C 0.741 177.303 176.600 -0.062 0.000 0.935 160 E CA 0.829 57.190 56.400 -0.065 0.000 0.954 160 E CB -0.228 29.462 29.700 -0.017 0.000 0.908 160 E HN 0.848 nan 8.360 nan 0.000 0.500 161 G N 1.878 110.660 108.800 -0.031 0.000 2.189 161 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.267 161 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.267 161 G C 0.070 174.986 174.900 0.027 0.000 0.975 161 G CA 0.207 45.339 45.100 0.053 0.000 0.644 161 G HN 0.599 nan 8.290 nan 0.000 0.537 162 V N 2.153 121.965 119.914 -0.169 0.000 2.483 162 V HA 0.645 4.765 4.120 -0.001 0.000 0.297 162 V C -0.107 175.743 176.094 -0.406 0.000 1.027 162 V CA -0.915 61.309 62.300 -0.126 0.000 0.855 162 V CB 1.635 33.442 31.823 -0.028 0.000 0.995 162 V HN 0.399 nan 8.190 nan 0.000 0.424 163 H N 2.422 121.414 119.070 -0.130 0.000 2.928 163 H HA 0.496 5.051 4.556 -0.001 0.000 0.371 163 H C -0.843 174.371 175.328 -0.190 0.000 1.186 163 H CA -1.034 54.918 56.048 -0.161 0.000 1.134 163 H CB 2.640 32.320 29.762 -0.137 0.000 1.824 163 H HN 0.473 nan 8.280 nan 0.000 0.554 164 K N 1.031 121.390 120.400 -0.068 0.000 2.202 164 K HA 0.190 4.509 4.320 -0.001 0.000 0.264 164 K C -0.209 176.344 176.600 -0.078 0.000 1.010 164 K CA -0.512 55.708 56.287 -0.111 0.000 0.940 164 K CB 1.078 33.511 32.500 -0.112 0.000 0.983 164 K HN 0.159 nan 8.250 nan 0.000 0.475 165 V N 3.669 123.534 119.914 -0.081 0.000 2.364 165 V HA -0.038 4.081 4.120 -0.001 0.000 0.252 165 V C 1.275 177.335 176.094 -0.057 0.000 1.075 165 V CA 0.304 62.573 62.300 -0.051 0.000 1.033 165 V CB -0.133 31.705 31.823 0.025 0.000 1.116 165 V HN 0.955 nan 8.190 nan 0.000 0.488 166 A N 4.271 127.032 122.820 -0.100 0.000 1.908 166 A HA -0.091 4.229 4.320 -0.001 0.000 0.218 166 A C 1.149 178.690 177.584 -0.072 0.000 1.181 166 A CA 1.486 53.465 52.037 -0.097 0.000 0.627 166 A CB -0.029 18.884 19.000 -0.145 0.000 0.818 166 A HN 0.746 nan 8.150 nan 0.000 0.445 167 Q N -2.918 116.829 119.800 -0.089 0.000 2.352 167 Q HA 0.527 4.866 4.340 -0.001 0.000 0.270 167 Q C -1.964 174.038 176.000 0.003 0.000 1.006 167 Q CA -0.428 55.359 55.803 -0.025 0.000 0.880 167 Q CB 1.055 29.768 28.738 -0.042 0.000 1.392 167 Q HN 0.268 nan 8.270 nan 0.000 0.401 168 F N 4.734 124.648 119.950 -0.060 0.000 2.325 168 F HA 0.618 5.144 4.527 -0.001 0.000 0.369 168 F C -0.710 175.080 175.800 -0.016 0.000 1.095 168 F CA -0.460 57.511 58.000 -0.049 0.000 1.082 168 F CB 0.468 39.441 39.000 -0.045 0.000 1.289 168 F HN 0.425 nan 8.300 nan 0.000 0.462 169 R N 3.424 123.791 120.500 -0.222 0.000 2.691 169 R HA 0.594 4.933 4.340 -0.001 0.000 0.259 169 R C -0.470 175.792 176.300 -0.064 0.000 1.048 169 R CA -0.774 55.299 56.100 -0.045 0.000 1.086 169 R CB 1.352 31.637 30.300 -0.024 0.000 1.166 169 R HN 0.543 nan 8.270 nan 0.000 0.526 170 E N 0.243 120.522 120.200 0.133 0.000 2.433 170 E HA 0.290 4.639 4.350 -0.001 0.000 0.278 170 E C -0.872 175.900 176.600 0.286 0.000 0.976 170 E CA -0.612 55.899 56.400 0.185 0.000 0.793 170 E CB 1.647 31.439 29.700 0.153 0.000 1.311 170 E HN 0.515 nan 8.360 nan 0.000 0.460 171 K N -2.161 118.408 120.400 0.282 0.000 4.856 171 K HA -0.133 4.186 4.320 -0.001 0.000 0.306 171 K C -2.351 174.373 176.600 0.206 0.000 0.895 171 K CA 1.061 57.486 56.287 0.230 0.000 0.963 171 K CB -2.839 29.780 32.500 0.199 0.000 1.737 171 K HN 0.527 nan 8.250 nan 0.000 0.424 172 P HA 0.575 nan 4.420 nan 0.000 0.292 172 P C -0.142 177.159 177.300 0.001 0.000 1.287 172 P CA 0.294 63.449 63.100 0.091 0.000 0.800 172 P CB 0.626 32.384 31.700 0.096 0.000 0.945 173 D N 2.172 122.530 120.400 -0.070 0.000 2.368 173 D HA -0.008 4.632 4.640 -0.001 0.000 0.240 173 D C 1.265 177.504 176.300 -0.102 0.000 1.169 173 D CA -0.358 53.593 54.000 -0.081 0.000 0.906 173 D CB 0.557 41.304 40.800 -0.087 0.000 1.187 173 D HN 0.127 nan 8.370 nan 0.000 0.435 174 L N 1.689 122.865 121.223 -0.078 0.000 2.043 174 L HA -0.152 4.187 4.340 -0.001 0.000 0.212 174 L C 1.968 178.782 176.870 -0.095 0.000 1.075 174 L CA 2.280 57.082 54.840 -0.064 0.000 0.752 174 L CB -1.245 40.787 42.059 -0.045 0.000 0.891 174 L HN 0.769 nan 8.230 nan 0.000 0.432 175 E N -1.381 118.748 120.200 -0.119 0.000 2.107 175 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 175 E C 1.955 178.400 176.600 -0.258 0.000 0.982 175 E CA 1.653 57.964 56.400 -0.149 0.000 0.809 175 E CB -0.312 29.314 29.700 -0.123 0.000 0.756 175 E HN 0.489 nan 8.360 nan 0.000 0.459 176 T N 0.060 114.416 114.554 -0.329 0.000 2.881 176 T HA -0.090 4.259 4.350 -0.001 0.000 0.270 176 T C 1.671 175.787 174.700 -0.972 0.000 1.068 176 T CA 1.151 62.882 62.100 -0.615 0.000 1.131 176 T CB -0.284 68.263 68.868 -0.534 0.000 0.871 176 T HN 0.337 nan 8.240 nan 0.000 0.479 177 A N 1.359 123.876 122.820 -0.505 0.000 2.021 177 A HA 0.060 4.379 4.320 -0.001 0.000 0.216 177 A C 2.229 179.721 177.584 -0.153 0.000 1.163 177 A CA 0.828 52.702 52.037 -0.272 0.000 0.676 177 A CB -0.175 18.858 19.000 0.055 0.000 0.818 177 A HN 0.405 nan 8.150 nan 0.000 0.453 178 K N 0.205 120.503 120.400 -0.169 0.000 2.062 178 K HA -0.077 4.242 4.320 -0.001 0.000 0.205 178 K C 1.914 178.410 176.600 -0.173 0.000 1.051 178 K CA 1.369 57.590 56.287 -0.109 0.000 0.941 178 K CB -0.148 32.299 32.500 -0.088 0.000 0.719 178 K HN 0.373 nan 8.250 nan 0.000 0.440 179 K N 0.329 120.550 120.400 -0.299 0.000 2.044 179 K HA -0.159 4.160 4.320 -0.001 0.000 0.210 179 K C 2.030 178.406 176.600 -0.373 0.000 1.049 179 K CA 1.633 57.715 56.287 -0.342 0.000 0.927 179 K CB -0.264 31.965 32.500 -0.452 0.000 0.713 179 K HN -0.004 nan 8.250 nan 0.000 0.443 180 F N 0.921 120.541 119.950 -0.550 0.000 2.069 180 F HA -0.220 4.306 4.527 -0.001 0.000 0.298 180 F C 2.410 177.954 175.800 -0.427 0.000 1.113 180 F CA 0.832 58.333 58.000 -0.832 0.000 1.214 180 F CB -1.193 37.233 39.000 -0.957 0.000 0.978 180 F HN -0.212 nan 8.300 nan 0.000 0.474 181 V N -0.139 119.788 119.914 0.021 0.000 2.237 181 V HA -0.253 3.866 4.120 -0.001 0.000 0.245 181 V C 2.335 178.433 176.094 0.007 0.000 1.046 181 V CA 1.860 64.197 62.300 0.061 0.000 1.007 181 V CB -0.692 31.183 31.823 0.087 0.000 0.638 181 V HN 0.262 nan 8.190 nan 0.000 0.445 182 E N 0.677 120.860 120.200 -0.028 0.000 2.149 182 E HA -0.334 4.015 4.350 -0.001 0.000 0.215 182 E C 2.361 178.956 176.600 -0.008 0.000 1.055 182 E CA 2.397 58.779 56.400 -0.029 0.000 0.870 182 E CB -0.477 29.189 29.700 -0.057 0.000 0.764 182 E HN 0.674 nan 8.360 nan 0.000 0.463 183 S N -1.103 114.592 115.700 -0.007 0.000 2.381 183 S HA -0.227 4.242 4.470 -0.001 0.000 0.230 183 S C 1.819 176.468 174.600 0.083 0.000 1.052 183 S CA 1.730 59.973 58.200 0.072 0.000 1.068 183 S CB -0.436 62.893 63.200 0.215 0.000 0.918 183 S HN 0.651 nan 8.310 nan 0.000 0.448 184 G N 1.345 110.191 108.800 0.078 0.000 2.254 184 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.225 184 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.225 184 G C 0.487 175.400 174.900 0.022 0.000 1.003 184 G CA 0.096 45.215 45.100 0.031 0.000 0.622 184 G HN 0.716 nan 8.290 nan 0.000 0.507 185 R N -1.008 119.549 120.500 0.095 0.000 2.881 185 R HA 0.697 5.036 4.340 -0.001 0.000 0.331 185 R C -0.986 175.281 176.300 -0.056 0.000 1.207 185 R CA -0.637 55.442 56.100 -0.035 0.000 1.265 185 R CB -0.254 29.973 30.300 -0.122 0.000 1.351 185 R HN 0.142 nan 8.270 nan 0.000 0.613 186 F N 1.198 121.083 119.950 -0.109 0.000 2.539 186 F HA 0.465 4.991 4.527 -0.001 0.000 0.328 186 F C -0.326 175.411 175.800 -0.105 0.000 1.148 186 F CA -0.928 57.014 58.000 -0.097 0.000 0.940 186 F CB 1.781 40.741 39.000 -0.067 0.000 1.194 186 F HN 0.010 nan 8.300 nan 0.000 0.438 187 L N 2.057 123.235 121.223 -0.074 0.000 2.352 187 L HA 0.455 4.795 4.340 -0.001 0.000 0.269 187 L C -0.673 176.042 176.870 -0.258 0.000 1.034 187 L CA -0.957 53.744 54.840 -0.232 0.000 0.806 187 L CB 1.101 42.995 42.059 -0.274 0.000 1.244 187 L HN 0.450 nan 8.230 nan 0.000 0.447 188 W N 1.149 122.150 121.300 -0.499 0.000 2.266 188 W HA 0.105 4.764 4.660 -0.001 0.000 0.317 188 W C 0.430 176.526 176.519 -0.704 0.000 1.310 188 W CA -0.860 56.013 57.345 -0.788 0.000 1.207 188 W CB -0.108 28.815 29.460 -0.894 0.000 1.199 188 W HN 0.443 nan 8.180 nan 0.000 0.544 189 N N 1.481 119.945 118.700 -0.394 0.000 2.406 189 N HA -0.069 4.670 4.740 -0.001 0.000 0.269 189 N C 1.386 176.668 175.510 -0.380 0.000 1.210 189 N CA 0.498 53.359 53.050 -0.315 0.000 0.966 189 N CB 0.743 39.093 38.487 -0.227 0.000 1.293 189 N HN 0.329 nan 8.380 nan 0.000 0.491 190 S N 3.625 118.992 115.700 -0.555 0.000 2.374 190 S HA -0.110 4.360 4.470 -0.001 0.000 0.227 190 S C 1.492 175.996 174.600 -0.160 0.000 1.037 190 S CA 1.939 59.681 58.200 -0.764 0.000 1.024 190 S CB -0.620 62.122 63.200 -0.764 0.000 0.861 190 S HN 0.983 nan 8.310 nan 0.000 0.456 191 G N -0.130 108.558 108.800 -0.186 0.000 2.176 191 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.232 191 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.232 191 G C 0.070 174.681 174.900 -0.480 0.000 0.986 191 G CA 0.278 45.297 45.100 -0.134 0.000 0.643 191 G HN 0.530 nan 8.290 nan 0.000 0.522 192 M N -0.139 119.162 119.600 -0.498 0.000 2.342 192 M HA 0.761 5.240 4.480 -0.001 0.000 0.332 192 M C -0.331 175.564 176.300 -0.675 0.000 1.166 192 M CA -0.242 54.795 55.300 -0.438 0.000 1.086 192 M CB 0.973 33.401 32.600 -0.287 0.000 1.541 192 M HN 0.077 nan 8.290 nan 0.000 0.462 193 F N 1.608 121.596 119.950 0.063 0.000 2.645 193 F HA 0.710 5.236 4.527 -0.001 0.000 0.310 193 F C -1.108 174.567 175.800 -0.207 0.000 1.102 193 F CA -0.977 56.995 58.000 -0.046 0.000 0.952 193 F CB 1.478 40.247 39.000 -0.385 0.000 1.326 193 F HN 0.316 nan 8.300 nan 0.000 0.456 194 L N 2.577 123.834 121.223 0.057 0.000 2.436 194 L HA 0.807 5.146 4.340 -0.001 0.000 0.268 194 L C -1.901 175.006 176.870 0.063 0.000 0.974 194 L CA -0.362 54.430 54.840 -0.081 0.000 0.826 194 L CB 1.525 43.629 42.059 0.075 0.000 1.291 194 L HN 0.699 nan 8.230 nan 0.000 0.406 195 W N 2.511 123.884 121.300 0.121 0.000 3.066 195 W HA 0.613 5.273 4.660 -0.001 0.000 0.330 195 W C -1.772 174.798 176.519 0.085 0.000 1.253 195 W CA -1.235 56.184 57.345 0.123 0.000 1.187 195 W CB 0.621 30.119 29.460 0.063 0.000 1.434 195 W HN 0.367 nan 8.180 nan 0.000 0.572 196 K N 1.398 122.062 120.400 0.440 0.000 2.172 196 K HA 0.533 4.852 4.320 -0.001 0.000 0.276 196 K C 1.025 177.820 176.600 0.326 0.000 1.013 196 K CA 0.059 56.528 56.287 0.303 0.000 0.913 196 K CB 1.925 34.544 32.500 0.198 0.000 1.055 196 K HN 0.667 nan 8.250 nan 0.000 0.461 197 A N 3.612 126.597 122.820 0.275 0.000 1.884 197 A HA -0.275 4.044 4.320 -0.001 0.000 0.219 197 A C 2.219 179.885 177.584 0.137 0.000 1.197 197 A CA 2.009 54.181 52.037 0.224 0.000 0.637 197 A CB -0.449 18.639 19.000 0.146 0.000 0.827 197 A HN 0.890 nan 8.150 nan 0.000 0.450 198 R N -0.594 119.969 120.500 0.104 0.000 2.073 198 R HA -0.179 4.161 4.340 -0.001 0.000 0.234 198 R C 2.285 178.616 176.300 0.051 0.000 1.134 198 R CA 1.845 57.982 56.100 0.062 0.000 0.952 198 R CB -0.294 30.040 30.300 0.057 0.000 0.850 198 R HN 0.742 nan 8.270 nan 0.000 0.433 199 E N -0.646 119.604 120.200 0.082 0.000 2.110 199 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 199 E C 1.660 178.271 176.600 0.019 0.000 0.988 199 E CA 1.240 57.676 56.400 0.061 0.000 0.804 199 E CB -0.195 29.571 29.700 0.109 0.000 0.745 199 E HN 0.338 nan 8.360 nan 0.000 0.458 200 F N 1.229 121.068 119.950 -0.185 0.000 2.075 200 F HA -0.137 4.389 4.527 -0.001 0.000 0.297 200 F C 1.914 177.555 175.800 -0.265 0.000 1.113 200 F CA 1.532 59.272 58.000 -0.433 0.000 1.218 200 F CB -0.293 38.100 39.000 -1.012 0.000 0.984 200 F HN 0.015 nan 8.300 nan 0.000 0.472 201 I N 0.065 120.501 120.570 -0.224 0.000 2.454 201 I HA -0.272 3.897 4.170 -0.001 0.000 0.254 201 I C 2.421 178.521 176.117 -0.028 0.000 1.156 201 I CA 1.626 62.853 61.300 -0.123 0.000 1.433 201 I CB -0.547 37.378 38.000 -0.125 0.000 1.082 201 I HN 0.316 nan 8.210 nan 0.000 0.432 202 E N 0.768 120.906 120.200 -0.104 0.000 2.072 202 E HA -0.213 4.136 4.350 -0.001 0.000 0.190 202 E C 2.068 178.535 176.600 -0.223 0.000 0.982 202 E CA 0.834 57.144 56.400 -0.150 0.000 0.803 202 E CB 0.182 29.828 29.700 -0.091 0.000 0.755 202 E HN 0.311 nan 8.360 nan 0.000 0.453 203 E N 0.150 120.209 120.200 -0.235 0.000 2.150 203 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 203 E C 2.159 178.571 176.600 -0.312 0.000 0.985 203 E CA 0.593 56.841 56.400 -0.254 0.000 0.814 203 E CB 0.137 29.697 29.700 -0.234 0.000 0.752 203 E HN 0.178 nan 8.360 nan 0.000 0.466 204 V N 2.406 122.087 119.914 -0.389 0.000 2.343 204 V HA -0.282 3.837 4.120 -0.001 0.000 0.247 204 V C 2.569 178.498 176.094 -0.275 0.000 1.051 204 V CA 2.213 64.304 62.300 -0.349 0.000 1.036 204 V CB -0.647 31.004 31.823 -0.287 0.000 0.654 204 V HN 0.340 nan 8.190 nan 0.000 0.451 205 K N 0.531 120.720 120.400 -0.353 0.000 2.097 205 K HA -0.150 4.170 4.320 -0.001 0.000 0.206 205 K C 1.977 178.376 176.600 -0.336 0.000 1.049 205 K CA 2.041 58.002 56.287 -0.543 0.000 0.933 205 K CB -0.597 31.107 32.500 -1.326 0.000 0.717 205 K HN 0.336 nan 8.250 nan 0.000 0.442 206 V N 1.519 121.262 119.914 -0.285 0.000 2.244 206 V HA -0.264 3.856 4.120 -0.001 0.000 0.244 206 V C 2.730 178.726 176.094 -0.164 0.000 1.042 206 V CA 1.718 63.898 62.300 -0.200 0.000 1.006 206 V CB -0.624 31.096 31.823 -0.172 0.000 0.641 206 V HN 0.532 nan 8.190 nan 0.000 0.446 207 C N -0.732 118.463 119.300 -0.175 0.000 2.446 207 C HA 0.007 4.466 4.460 -0.001 0.000 0.277 207 C C 1.228 176.134 174.990 -0.141 0.000 1.275 207 C CA 0.457 59.385 59.018 -0.149 0.000 1.727 207 C CB -0.722 26.920 27.740 -0.164 0.000 2.010 207 C HN 0.558 nan 8.230 nan 0.000 0.486 208 E N -0.367 119.730 120.200 -0.171 0.000 2.908 208 E HA 0.134 4.483 4.350 -0.001 0.000 0.291 208 E C -1.993 174.509 176.600 -0.164 0.000 1.154 208 E CA -0.935 55.371 56.400 -0.156 0.000 0.784 208 E CB 1.125 30.728 29.700 -0.162 0.000 1.500 208 E HN 0.279 nan 8.360 nan 0.000 0.382 209 P HA -0.149 nan 4.420 nan 0.000 0.216 209 P C 1.372 178.618 177.300 -0.091 0.000 1.153 209 P CA 1.076 64.134 63.100 -0.070 0.000 0.848 209 P CB 0.309 31.975 31.700 -0.057 0.000 0.787 210 S N 0.174 115.810 115.700 -0.105 0.000 2.399 210 S HA -0.201 4.269 4.470 -0.001 0.000 0.235 210 S C 1.919 176.409 174.600 -0.184 0.000 1.063 210 S CA 1.595 59.723 58.200 -0.121 0.000 1.070 210 S CB -1.003 62.130 63.200 -0.111 0.000 0.904 210 S HN 0.076 nan 8.310 nan 0.000 0.456 211 I N 0.016 120.438 120.570 -0.248 0.000 2.162 211 I HA -0.098 4.071 4.170 -0.001 0.000 0.238 211 I C 2.155 177.937 176.117 -0.557 0.000 1.076 211 I CA 1.316 62.371 61.300 -0.407 0.000 1.353 211 I CB -1.554 36.165 38.000 -0.468 0.000 1.063 211 I HN 0.299 nan 8.210 nan 0.000 0.408 212 Y N 2.524 122.433 120.300 -0.653 0.000 2.014 212 Y HA -0.281 4.268 4.550 -0.001 0.000 0.270 212 Y C 2.679 178.412 175.900 -0.278 0.000 1.145 212 Y CA 2.016 59.754 58.100 -0.604 0.000 1.106 212 Y CB -0.338 37.941 38.460 -0.300 0.000 0.968 212 Y HN 0.144 nan 8.280 nan 0.000 0.484 213 E N 0.354 120.489 120.200 -0.108 0.000 2.171 213 E HA -0.240 4.109 4.350 -0.001 0.000 0.197 213 E C 1.635 178.125 176.600 -0.184 0.000 0.997 213 E CA 1.488 57.806 56.400 -0.137 0.000 0.810 213 E CB -0.504 29.203 29.700 0.011 0.000 0.738 213 E HN 0.672 nan 8.360 nan 0.000 0.467 214 N N -0.119 118.474 118.700 -0.179 0.000 2.412 214 N HA 0.028 4.767 4.740 -0.001 0.000 0.184 214 N C 1.183 176.623 175.510 -0.117 0.000 1.101 214 N CA 0.282 53.251 53.050 -0.134 0.000 0.881 214 N CB 0.537 38.950 38.487 -0.123 0.000 0.969 214 N HN 0.162 nan 8.380 nan 0.000 0.459 215 L N 0.209 121.334 121.223 -0.163 0.000 3.086 215 L HA 0.149 4.489 4.340 -0.001 0.000 0.274 215 L C 1.804 178.733 176.870 0.100 0.000 1.184 215 L CA -0.015 54.825 54.840 0.000 0.000 1.002 215 L CB 0.330 42.420 42.059 0.052 0.000 1.383 215 L HN -0.017 nan 8.230 nan 0.000 0.582 216 K N -0.518 119.799 120.400 -0.139 0.000 2.057 216 K HA -0.046 4.274 4.320 -0.001 0.000 0.206 216 K C 0.342 176.891 176.600 -0.086 0.000 1.050 216 K CA 1.288 57.448 56.287 -0.211 0.000 0.935 216 K CB 0.029 32.113 32.500 -0.694 0.000 0.715 216 K HN 0.041 nan 8.250 nan 0.000 0.439 217 D N 1.295 121.651 120.400 -0.074 0.000 2.643 217 D HA 0.154 4.793 4.640 -0.001 0.000 0.244 217 D C -0.994 175.301 176.300 -0.009 0.000 1.257 217 D CA -0.108 53.872 54.000 -0.034 0.000 0.831 217 D CB 0.990 41.769 40.800 -0.036 0.000 1.043 217 D HN -0.045 nan 8.370 nan 0.000 0.488 218 V N 0.986 120.907 119.914 0.012 0.000 2.384 218 V HA 0.133 4.252 4.120 -0.001 0.000 0.287 218 V C 0.271 176.390 176.094 0.042 0.000 1.020 218 V CA -1.013 61.305 62.300 0.029 0.000 0.850 218 V CB 2.523 34.377 31.823 0.051 0.000 0.987 218 V HN 0.040 nan 8.190 nan 0.000 0.436 219 D N 6.343 126.762 120.400 0.032 0.000 2.343 219 D HA 0.179 4.818 4.640 -0.001 0.000 0.255 219 D C -1.630 174.698 176.300 0.047 0.000 1.187 219 D CA -1.438 52.584 54.000 0.036 0.000 0.875 219 D CB 2.371 43.188 40.800 0.030 0.000 1.136 219 D HN 0.229 nan 8.370 nan 0.000 0.469 220 P HA -0.091 nan 4.420 nan 0.000 0.216 220 P C 0.836 178.170 177.300 0.057 0.000 1.150 220 P CA 1.119 64.260 63.100 0.068 0.000 0.837 220 P CB 0.273 32.020 31.700 0.078 0.000 0.786 221 R N -1.680 118.853 120.500 0.056 0.000 2.310 221 R HA 0.095 4.435 4.340 -0.001 0.000 0.202 221 R C 0.002 176.344 176.300 0.071 0.000 0.933 221 R CA 0.036 56.173 56.100 0.062 0.000 1.054 221 R CB -0.475 29.856 30.300 0.052 0.000 0.985 221 R HN 0.132 nan 8.270 nan 0.000 0.489 222 N N 0.946 119.682 118.700 0.060 0.000 2.482 222 N HA -0.022 4.718 4.740 -0.001 0.000 0.242 222 N C 0.115 175.666 175.510 0.069 0.000 1.100 222 N CA -0.092 52.997 53.050 0.064 0.000 0.946 222 N CB 0.346 38.854 38.487 0.035 0.000 1.227 222 N HN 0.055 nan 8.380 nan 0.000 0.508 223 F N 2.204 122.135 119.950 -0.031 0.000 2.126 223 F HA -0.204 4.322 4.527 -0.001 0.000 0.299 223 F C 2.066 177.835 175.800 -0.051 0.000 1.096 223 F CA 1.639 59.605 58.000 -0.056 0.000 1.255 223 F CB 0.334 39.303 39.000 -0.053 0.000 0.997 223 F HN 0.386 nan 8.300 nan 0.000 0.479 224 E N 0.421 120.609 120.200 -0.020 0.000 2.208 224 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 224 E C 2.016 178.535 176.600 -0.134 0.000 0.988 224 E CA 1.372 57.710 56.400 -0.103 0.000 0.828 224 E CB -0.243 29.482 29.700 0.040 0.000 0.763 224 E HN 0.591 nan 8.360 nan 0.000 0.478 225 E N -0.330 119.819 120.200 -0.085 0.000 2.016 225 E HA -0.149 4.200 4.350 -0.001 0.000 0.190 225 E C 2.001 178.545 176.600 -0.093 0.000 0.985 225 E CA 0.822 57.184 56.400 -0.063 0.000 0.802 225 E CB -0.229 29.459 29.700 -0.021 0.000 0.762 225 E HN 0.168 nan 8.360 nan 0.000 0.448 226 L N 2.064 123.213 121.223 -0.124 0.000 2.021 226 L HA -0.277 4.063 4.340 -0.001 0.000 0.215 226 L C 2.360 179.101 176.870 -0.214 0.000 1.074 226 L CA 1.878 56.635 54.840 -0.139 0.000 0.760 226 L CB -0.480 41.443 42.059 -0.227 0.000 0.889 226 L HN 0.020 nan 8.230 nan 0.000 0.433 227 K N -0.584 119.565 120.400 -0.417 0.000 2.001 227 K HA -0.261 4.059 4.320 -0.001 0.000 0.214 227 K C 2.173 178.686 176.600 -0.146 0.000 1.050 227 K CA 2.042 58.097 56.287 -0.386 0.000 0.934 227 K CB -0.161 32.009 32.500 -0.551 0.000 0.718 227 K HN 0.238 nan 8.250 nan 0.000 0.443 228 K N -0.337 119.991 120.400 -0.119 0.000 2.103 228 K HA -0.157 4.162 4.320 -0.001 0.000 0.207 228 K C 2.097 178.688 176.600 -0.015 0.000 1.048 228 K CA 1.298 57.553 56.287 -0.054 0.000 0.930 228 K CB -0.107 32.364 32.500 -0.047 0.000 0.716 228 K HN 0.284 nan 8.250 nan 0.000 0.444 229 A N 0.296 123.123 122.820 0.012 0.000 1.874 229 A HA -0.116 4.203 4.320 -0.001 0.000 0.214 229 A C 1.759 179.381 177.584 0.063 0.000 1.189 229 A CA 0.886 52.943 52.037 0.033 0.000 0.615 229 A CB -0.686 18.344 19.000 0.050 0.000 0.830 229 A HN 0.228 nan 8.150 nan 0.000 0.443 230 Y N 1.162 121.413 120.300 -0.082 0.000 2.465 230 Y HA -0.180 4.369 4.550 -0.001 0.000 0.289 230 Y C 2.237 178.102 175.900 -0.058 0.000 1.150 230 Y CA 1.486 59.544 58.100 -0.069 0.000 1.293 230 Y CB -0.337 38.074 38.460 -0.082 0.000 0.977 230 Y HN 0.499 nan 8.280 nan 0.000 0.556 231 E N -0.401 119.839 120.200 0.068 0.000 2.265 231 E HA -0.182 4.167 4.350 -0.001 0.000 0.196 231 E C 1.560 178.154 176.600 -0.010 0.000 0.996 231 E CA 1.027 57.440 56.400 0.021 0.000 0.832 231 E CB -0.051 29.652 29.700 0.005 0.000 0.756 231 E HN 0.459 nan 8.360 nan 0.000 0.491 232 K N 0.240 120.620 120.400 -0.033 0.000 2.358 232 K HA 0.147 4.466 4.320 -0.001 0.000 0.200 232 K C -0.141 176.402 176.600 -0.095 0.000 1.030 232 K CA -0.095 56.159 56.287 -0.055 0.000 1.097 232 K CB 1.345 33.814 32.500 -0.052 0.000 0.862 232 K HN -0.111 nan 8.250 nan 0.000 0.534 233 V N 4.678 124.506 119.914 -0.143 0.000 2.583 233 V HA 0.119 4.238 4.120 -0.001 0.000 0.287 233 V C -2.039 173.951 176.094 -0.173 0.000 1.051 233 V CA -1.675 60.489 62.300 -0.226 0.000 1.010 233 V CB 0.815 32.372 31.823 -0.443 0.000 0.988 233 V HN 0.112 nan 8.190 nan 0.000 0.478 234 P HA 0.141 nan 4.420 nan 0.000 0.278 234 P C -0.536 176.713 177.300 -0.084 0.000 1.238 234 P CA -0.327 62.716 63.100 -0.096 0.000 0.794 234 P CB 1.132 32.781 31.700 -0.085 0.000 0.955 235 S N 3.194 118.872 115.700 -0.037 0.000 2.485 235 S HA 0.434 4.903 4.470 -0.001 0.000 0.312 235 S C -0.165 174.444 174.600 0.015 0.000 1.102 235 S CA -0.563 57.639 58.200 0.002 0.000 1.066 235 S CB -1.429 61.791 63.200 0.033 0.000 1.102 235 S HN 0.433 nan 8.310 nan 0.000 0.519 236 I N 3.399 123.985 120.570 0.026 0.000 2.994 236 I HA 0.501 4.670 4.170 -0.001 0.000 0.306 236 I C 0.128 176.314 176.117 0.115 0.000 1.195 236 I CA -0.577 60.758 61.300 0.058 0.000 1.001 236 I CB 2.314 40.333 38.000 0.031 0.000 1.244 236 I HN 0.648 nan 8.210 nan 0.000 0.437 237 S N 3.590 119.404 115.700 0.191 0.000 2.624 237 S HA 0.221 4.690 4.470 -0.001 0.000 0.263 237 S C 1.004 175.717 174.600 0.187 0.000 1.287 237 S CA -0.586 57.752 58.200 0.230 0.000 0.990 237 S CB 1.555 64.947 63.200 0.321 0.000 0.950 237 S HN 0.471 nan 8.310 nan 0.000 0.561 238 V N 1.545 121.572 119.914 0.188 0.000 2.407 238 V HA -0.184 3.935 4.120 -0.001 0.000 0.248 238 V C 1.975 178.076 176.094 0.012 0.000 1.055 238 V CA 2.464 64.822 62.300 0.097 0.000 1.049 238 V CB -1.359 30.483 31.823 0.031 0.000 0.662 238 V HN 0.877 nan 8.190 nan 0.000 0.455 239 D N -1.293 119.154 120.400 0.079 0.000 2.091 239 D HA -0.143 4.497 4.640 -0.001 0.000 0.199 239 D C 2.065 178.267 176.300 -0.164 0.000 0.980 239 D CA 1.257 55.208 54.000 -0.082 0.000 0.831 239 D CB -0.332 40.562 40.800 0.158 0.000 0.987 239 D HN 0.443 nan 8.370 nan 0.000 0.460 240 Y N 1.162 121.487 120.300 0.042 0.000 2.224 240 Y HA -0.061 4.488 4.550 -0.001 0.000 0.289 240 Y C 2.459 178.342 175.900 -0.028 0.000 1.146 240 Y CA 1.062 59.181 58.100 0.032 0.000 1.182 240 Y CB -0.564 37.940 38.460 0.074 0.000 0.983 240 Y HN -0.042 nan 8.280 nan 0.000 0.524 241 A N -1.007 121.885 122.820 0.120 0.000 1.873 241 A HA -0.067 4.253 4.320 -0.001 0.000 0.215 241 A C 2.123 179.669 177.584 -0.063 0.000 1.186 241 A CA 2.442 54.489 52.037 0.016 0.000 0.616 241 A CB -0.805 18.192 19.000 -0.004 0.000 0.823 241 A HN 0.209 nan 8.150 nan 0.000 0.442 242 V N -1.676 118.176 119.914 -0.103 0.000 3.134 242 V HA 0.008 4.128 4.120 -0.001 0.000 0.222 242 V C 2.161 178.130 176.094 -0.207 0.000 1.247 242 V CA 0.729 62.934 62.300 -0.159 0.000 1.281 242 V CB -0.636 31.084 31.823 -0.172 0.000 1.169 242 V HN 0.359 nan 8.190 nan 0.000 0.512 243 M N 0.412 119.838 119.600 -0.291 0.000 2.435 243 M HA -0.096 4.383 4.480 -0.001 0.000 0.262 243 M C 1.794 177.716 176.300 -0.631 0.000 1.065 243 M CA 1.397 56.429 55.300 -0.446 0.000 1.076 243 M CB -1.133 31.128 32.600 -0.565 0.000 1.403 243 M HN 0.483 nan 8.290 nan 0.000 0.454 244 E N 0.597 120.486 120.200 -0.519 0.000 2.030 244 E HA -0.083 4.266 4.350 -0.001 0.000 0.189 244 E C 1.977 178.495 176.600 -0.137 0.000 0.974 244 E CA 0.674 56.893 56.400 -0.301 0.000 0.807 244 E CB 0.214 29.833 29.700 -0.134 0.000 0.771 244 E HN 0.488 nan 8.360 nan 0.000 0.451 245 K N 0.718 121.052 120.400 -0.110 0.000 2.148 245 K HA -0.008 4.311 4.320 -0.001 0.000 0.204 245 K C 1.249 177.798 176.600 -0.085 0.000 1.050 245 K CA 0.233 56.476 56.287 -0.072 0.000 0.942 245 K CB -0.075 32.386 32.500 -0.064 0.000 0.724 245 K HN -0.103 nan 8.250 nan 0.000 0.446 246 S N 1.169 116.801 115.700 -0.113 0.000 2.549 246 S HA 0.042 4.512 4.470 -0.001 0.000 0.279 246 S C 0.556 175.104 174.600 -0.087 0.000 1.321 246 S CA -0.305 57.832 58.200 -0.105 0.000 1.054 246 S CB 0.657 63.786 63.200 -0.118 0.000 0.899 246 S HN 0.127 nan 8.310 nan 0.000 0.497 247 K N 3.002 123.357 120.400 -0.075 0.000 2.444 247 K HA 0.139 4.458 4.320 -0.001 0.000 0.193 247 K C 0.139 176.697 176.600 -0.070 0.000 1.024 247 K CA 0.404 56.653 56.287 -0.064 0.000 1.077 247 K CB 0.183 32.651 32.500 -0.053 0.000 0.833 247 K HN 0.435 nan 8.250 nan 0.000 0.517 248 K N 1.724 122.077 120.400 -0.078 0.000 3.022 248 K HA 0.201 4.520 4.320 -0.001 0.000 0.178 248 K C -1.242 175.283 176.600 -0.125 0.000 1.089 248 K CA -0.206 56.026 56.287 -0.093 0.000 0.916 248 K CB 1.432 33.894 32.500 -0.062 0.000 1.159 248 K HN -0.160 nan 8.250 nan 0.000 0.592 249 V N 2.560 122.396 119.914 -0.131 0.000 2.394 249 V HA 0.431 4.550 4.120 -0.001 0.000 0.282 249 V C 0.123 176.093 176.094 -0.208 0.000 1.031 249 V CA -0.893 61.322 62.300 -0.141 0.000 0.881 249 V CB 1.159 32.929 31.823 -0.088 0.000 0.982 249 V HN 0.389 nan 8.190 nan 0.000 0.451 250 R N 3.284 123.568 120.500 -0.359 0.000 2.873 250 R HA 0.846 5.185 4.340 -0.001 0.000 0.264 250 R C -1.229 174.936 176.300 -0.225 0.000 1.026 250 R CA -0.962 54.889 56.100 -0.416 0.000 1.002 250 R CB 1.942 31.695 30.300 -0.910 0.000 1.174 250 R HN 0.414 nan 8.270 nan 0.000 0.488 251 V N 1.047 120.891 119.914 -0.116 0.000 2.577 251 V HA 0.364 4.483 4.120 -0.001 0.000 0.303 251 V C -0.317 175.766 176.094 -0.019 0.000 1.042 251 V CA -0.904 61.361 62.300 -0.058 0.000 0.872 251 V CB 2.244 34.026 31.823 -0.068 0.000 0.998 251 V HN 0.421 nan 8.190 nan 0.000 0.423 252 V N 3.622 123.485 119.914 -0.085 0.000 2.547 252 V HA 0.434 4.554 4.120 -0.001 0.000 0.299 252 V C 0.203 176.234 176.094 -0.105 0.000 1.040 252 V CA -1.000 61.248 62.300 -0.087 0.000 0.913 252 V CB 1.901 33.609 31.823 -0.192 0.000 0.992 252 V HN 0.835 nan 8.190 nan 0.000 0.449 253 K N 2.864 123.227 120.400 -0.061 0.000 2.349 253 K HA 0.526 4.845 4.320 -0.001 0.000 0.289 253 K C -0.062 176.464 176.600 -0.123 0.000 1.064 253 K CA -0.233 55.991 56.287 -0.104 0.000 0.947 253 K CB 0.661 33.124 32.500 -0.063 0.000 1.007 253 K HN 0.875 nan 8.250 nan 0.000 0.478 254 A N 4.572 127.240 122.820 -0.254 0.000 2.444 254 A HA 0.130 4.449 4.320 -0.001 0.000 0.332 254 A C -0.708 176.513 177.584 -0.605 0.000 1.430 254 A CA -0.556 51.192 52.037 -0.482 0.000 0.975 254 A CB 0.243 18.783 19.000 -0.767 0.000 1.147 254 A HN 0.752 nan 8.150 nan 0.000 0.524 255 D N 3.123 123.344 120.400 -0.299 0.000 2.631 255 D HA 0.486 5.125 4.640 -0.001 0.000 0.227 255 D C -0.789 175.508 176.300 -0.005 0.000 1.146 255 D CA 0.368 54.269 54.000 -0.164 0.000 1.009 255 D CB -0.555 40.218 40.800 -0.045 0.000 1.057 255 D HN 0.377 nan 8.370 nan 0.000 0.509 256 F N -0.856 119.108 119.950 0.023 0.000 2.686 256 F HA 0.517 5.043 4.527 -0.001 0.000 0.311 256 F C -0.253 175.606 175.800 0.097 0.000 1.128 256 F CA -1.684 56.349 58.000 0.054 0.000 0.946 256 F CB 0.623 39.664 39.000 0.069 0.000 1.336 256 F HN -0.264 nan 8.300 nan 0.000 0.457 257 E N 1.271 121.692 120.200 0.367 0.000 2.366 257 E HA 0.318 4.667 4.350 -0.001 0.000 0.266 257 E C -1.644 175.207 176.600 0.418 0.000 1.015 257 E CA 0.304 56.868 56.400 0.274 0.000 0.906 257 E CB 0.505 30.281 29.700 0.128 0.000 0.979 257 E HN 0.706 nan 8.360 nan 0.000 0.443 258 W N 4.038 125.413 121.300 0.124 0.000 3.425 258 W HA 0.512 5.172 4.660 -0.001 0.000 0.318 258 W C -1.654 174.847 176.519 -0.030 0.000 1.201 258 W CA -0.535 56.850 57.345 0.068 0.000 1.212 258 W CB 1.322 30.826 29.460 0.072 0.000 1.355 258 W HN 0.479 nan 8.180 nan 0.000 0.515 259 S N 3.572 118.551 115.700 -1.202 0.000 2.546 259 S HA 0.427 4.896 4.470 -0.001 0.000 0.274 259 S C -1.921 171.752 174.600 -1.546 0.000 1.121 259 S CA -0.608 56.854 58.200 -1.229 0.000 0.887 259 S CB 1.589 64.448 63.200 -0.568 0.000 1.094 259 S HN 0.530 nan 8.310 nan 0.000 0.474 260 D N 3.474 123.171 120.400 -1.171 0.000 2.392 260 D HA 0.291 4.930 4.640 -0.001 0.000 0.228 260 D C -0.031 176.143 176.300 -0.210 0.000 1.074 260 D CA -0.580 53.074 54.000 -0.577 0.000 0.838 260 D CB 0.574 41.236 40.800 -0.230 0.000 1.067 260 D HN 0.368 nan 8.370 nan 0.000 0.511 261 L N 4.938 126.083 121.223 -0.129 0.000 2.530 261 L HA 0.226 4.565 4.340 -0.001 0.000 0.247 261 L C 1.660 178.578 176.870 0.079 0.000 1.416 261 L CA 0.491 55.304 54.840 -0.044 0.000 1.202 261 L CB -0.982 40.961 42.059 -0.193 0.000 1.415 261 L HN 0.719 nan 8.230 nan 0.000 0.443 262 G N 2.124 110.995 108.800 0.117 0.000 2.456 262 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.213 262 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.213 262 G C 0.660 175.689 174.900 0.214 0.000 1.215 262 G CA 0.361 45.550 45.100 0.148 0.000 0.805 262 G HN 0.614 nan 8.290 nan 0.000 0.537 263 N N -2.637 116.087 118.700 0.040 0.000 2.831 263 N HA 0.241 4.980 4.740 -0.001 0.000 0.276 263 N C 0.036 175.269 175.510 -0.462 0.000 1.416 263 N CA -1.119 51.777 53.050 -0.256 0.000 0.799 263 N CB 0.390 38.812 38.487 -0.110 0.000 1.554 263 N HN 0.115 nan 8.380 nan 0.000 0.541 264 W N -0.628 120.337 121.300 -0.559 0.000 2.421 264 W HA -0.093 4.567 4.660 -0.001 0.000 0.270 264 W C 2.376 178.689 176.519 -0.344 0.000 1.233 264 W CA 1.352 58.401 57.345 -0.494 0.000 1.226 264 W CB -0.027 29.246 29.460 -0.312 0.000 1.121 264 W HN 0.695 nan 8.180 nan 0.000 0.579 265 S N -0.496 115.173 115.700 -0.052 0.000 2.399 265 S HA -0.186 4.284 4.470 -0.001 0.000 0.231 265 S C 1.929 176.415 174.600 -0.191 0.000 1.022 265 S CA 1.955 60.078 58.200 -0.127 0.000 0.983 265 S CB -0.430 62.709 63.200 -0.102 0.000 0.803 265 S HN 0.144 nan 8.310 nan 0.000 0.480 266 S N 0.758 116.367 115.700 -0.152 0.000 2.368 266 S HA -0.041 4.428 4.470 -0.001 0.000 0.224 266 S C 1.886 176.433 174.600 -0.089 0.000 1.029 266 S CA 1.346 59.465 58.200 -0.135 0.000 0.988 266 S CB -0.481 62.666 63.200 -0.089 0.000 0.838 266 S HN 0.470 nan 8.310 nan 0.000 0.462 267 V N 2.496 122.382 119.914 -0.047 0.000 2.343 267 V HA -0.152 3.968 4.120 -0.001 0.000 0.247 267 V C 2.660 178.576 176.094 -0.296 0.000 1.051 267 V CA 1.545 63.838 62.300 -0.011 0.000 1.036 267 V CB -0.711 31.179 31.823 0.111 0.000 0.654 267 V HN 0.357 nan 8.190 nan 0.000 0.451 268 R N 0.446 120.502 120.500 -0.740 0.000 2.094 268 R HA -0.204 4.135 4.340 -0.001 0.000 0.239 268 R C 2.197 178.274 176.300 -0.373 0.000 1.137 268 R CA 1.919 57.537 56.100 -0.804 0.000 0.943 268 R CB -0.559 29.298 30.300 -0.739 0.000 0.850 268 R HN 0.501 nan 8.270 nan 0.000 0.433 269 E N 0.309 120.334 120.200 -0.290 0.000 2.265 269 E HA -0.146 4.203 4.350 -0.001 0.000 0.196 269 E C 1.925 178.453 176.600 -0.120 0.000 0.996 269 E CA 0.696 56.974 56.400 -0.203 0.000 0.832 269 E CB -0.001 29.600 29.700 -0.165 0.000 0.756 269 E HN 0.334 nan 8.360 nan 0.000 0.491 270 I N 1.083 121.613 120.570 -0.066 0.000 2.206 270 I HA -0.195 3.974 4.170 -0.001 0.000 0.239 270 I C 2.230 178.377 176.117 0.050 0.000 1.078 270 I CA 1.292 62.590 61.300 -0.003 0.000 1.367 270 I CB -1.052 37.011 38.000 0.105 0.000 1.078 270 I HN 0.172 nan 8.210 nan 0.000 0.413 271 E N 1.106 121.375 120.200 0.115 0.000 2.472 271 E HA 0.308 4.657 4.350 -0.001 0.000 0.196 271 E C 1.014 177.678 176.600 0.106 0.000 1.033 271 E CA 0.564 57.050 56.400 0.144 0.000 0.886 271 E CB 0.420 30.259 29.700 0.231 0.000 0.944 271 E HN 0.370 nan 8.360 nan 0.000 0.492 272 G N 1.035 109.847 108.800 0.019 0.000 2.756 272 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.678 272 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.678 272 G C -0.874 174.056 174.900 0.050 0.000 1.349 272 G CA -0.524 44.537 45.100 -0.065 0.000 0.847 272 G HN 0.163 nan 8.290 nan 0.000 0.548 273 Y N 0.674 121.066 120.300 0.153 0.000 2.702 273 Y HA 0.358 4.908 4.550 -0.001 0.000 0.336 273 Y C 1.891 177.881 175.900 0.151 0.000 1.235 273 Y CA 0.848 59.052 58.100 0.174 0.000 1.492 273 Y CB 0.393 38.916 38.460 0.104 0.000 1.308 273 Y HN 0.560 nan 8.280 nan 0.000 0.589 274 T N 3.909 118.645 114.554 0.302 0.000 2.884 274 T HA 0.129 4.478 4.350 -0.001 0.000 0.298 274 T C 0.024 174.783 174.700 0.097 0.000 0.998 274 T CA -0.610 61.563 62.100 0.121 0.000 1.124 274 T CB 0.254 69.107 68.868 -0.024 0.000 0.931 274 T HN 0.507 nan 8.240 nan 0.000 0.531 275 E N 1.486 121.725 120.200 0.066 0.000 2.283 275 E HA 0.174 4.523 4.350 -0.001 0.000 0.271 275 E C 0.093 176.702 176.600 0.015 0.000 1.031 275 E CA -0.586 55.841 56.400 0.045 0.000 0.868 275 E CB 1.046 30.774 29.700 0.047 0.000 1.094 275 E HN 0.607 nan 8.360 nan 0.000 0.401 276 E N 1.119 121.324 120.200 0.009 0.000 2.442 276 E HA 0.026 4.375 4.350 -0.001 0.000 0.262 276 E C -0.846 175.751 176.600 -0.004 0.000 1.004 276 E CA 0.250 56.648 56.400 -0.003 0.000 0.928 276 E CB 0.490 30.188 29.700 -0.004 0.000 0.937 276 E HN 0.485 nan 8.360 nan 0.000 0.446 277 S N 2.270 117.963 115.700 -0.012 0.000 2.757 277 S HA 0.163 4.632 4.470 -0.001 0.000 0.285 277 S C 0.051 174.641 174.600 -0.016 0.000 1.196 277 S CA -0.535 57.657 58.200 -0.012 0.000 0.856 277 S CB 0.652 63.844 63.200 -0.013 0.000 1.212 277 S HN 0.474 nan 8.310 nan 0.000 0.516 278 D N 0.764 121.154 120.400 -0.016 0.000 2.158 278 D HA -0.021 4.618 4.640 -0.001 0.000 0.197 278 D C 1.396 177.682 176.300 -0.024 0.000 0.995 278 D CA 1.688 55.677 54.000 -0.018 0.000 0.846 278 D CB -0.018 40.772 40.800 -0.018 0.000 0.941 278 D HN 0.664 nan 8.370 nan 0.000 0.456 279 E N -0.793 119.390 120.200 -0.029 0.000 2.452 279 E HA 0.101 4.450 4.350 -0.001 0.000 0.197 279 E C -0.494 176.080 176.600 -0.042 0.000 1.022 279 E CA 0.035 56.413 56.400 -0.036 0.000 0.890 279 E CB 1.020 30.695 29.700 -0.042 0.000 0.918 279 E HN -0.045 nan 8.360 nan 0.000 0.496 280 V N 2.864 122.754 119.914 -0.039 0.000 2.357 280 V HA 0.228 4.347 4.120 -0.001 0.000 0.281 280 V C -0.682 175.393 176.094 -0.032 0.000 1.015 280 V CA -0.619 61.654 62.300 -0.044 0.000 0.827 280 V CB 1.310 33.101 31.823 -0.054 0.000 1.018 280 V HN 0.085 nan 8.190 nan 0.000 0.432 281 I N 6.166 126.719 120.570 -0.030 0.000 2.336 281 I HA 0.531 4.700 4.170 -0.001 0.000 0.292 281 I C -0.232 175.871 176.117 -0.023 0.000 0.991 281 I CA -0.547 60.739 61.300 -0.023 0.000 1.227 281 I CB 1.579 39.566 38.000 -0.021 0.000 1.366 281 I HN 0.387 nan 8.210 nan 0.000 0.466 282 L N 6.538 127.749 121.223 -0.020 0.000 2.365 282 L HA 0.732 5.072 4.340 -0.001 0.000 0.273 282 L C -0.735 176.124 176.870 -0.018 0.000 1.000 282 L CA -0.773 54.055 54.840 -0.020 0.000 0.819 282 L CB 2.360 44.407 42.059 -0.020 0.000 1.284 282 L HN 0.211 nan 8.230 nan 0.000 0.418 283 V N 0.789 120.691 119.914 -0.019 0.000 2.612 283 V HA 0.258 4.377 4.120 -0.001 0.000 0.301 283 V C -1.031 175.052 176.094 -0.019 0.000 1.059 283 V CA -0.938 61.352 62.300 -0.017 0.000 0.886 283 V CB 1.702 33.516 31.823 -0.016 0.000 1.007 283 V HN 0.777 nan 8.190 nan 0.000 0.426 284 D N 3.147 123.536 120.400 -0.019 0.000 2.829 284 D HA -0.154 4.486 4.640 -0.001 0.000 0.219 284 D C 0.243 176.528 176.300 -0.025 0.000 1.239 284 D CA 1.629 55.617 54.000 -0.020 0.000 0.685 284 D CB -0.663 40.127 40.800 -0.017 0.000 0.950 284 D HN 0.940 nan 8.370 nan 0.000 0.398 285 S N -0.433 115.248 115.700 -0.031 0.000 2.652 285 S HA 0.492 4.962 4.470 -0.001 0.000 0.273 285 S C -1.107 173.459 174.600 -0.057 0.000 1.172 285 S CA -1.162 57.015 58.200 -0.039 0.000 1.009 285 S CB 2.554 65.735 63.200 -0.033 0.000 1.094 285 S HN -0.080 nan 8.310 nan 0.000 0.471 286 D N 1.616 121.967 120.400 -0.082 0.000 2.272 286 D HA 0.532 5.171 4.640 -0.001 0.000 0.247 286 D C -0.059 176.102 176.300 -0.231 0.000 0.990 286 D CA -0.415 53.505 54.000 -0.134 0.000 0.931 286 D CB 1.023 41.746 40.800 -0.129 0.000 1.195 286 D HN 0.650 nan 8.370 nan 0.000 0.477 287 R N -0.477 119.768 120.500 -0.426 0.000 2.992 287 R HA -0.109 4.230 4.340 -0.001 0.000 0.263 287 R C -1.217 174.856 176.300 -0.378 0.000 0.902 287 R CA 0.125 55.622 56.100 -1.004 0.000 0.667 287 R CB -1.663 27.969 30.300 -1.112 0.000 1.504 287 R HN 0.104 nan 8.270 nan 0.000 0.489 288 V N 2.815 122.701 119.914 -0.046 0.000 2.604 288 V HA 0.513 4.632 4.120 -0.001 0.000 0.305 288 V C -0.407 175.881 176.094 0.322 0.000 1.043 288 V CA -0.694 61.685 62.300 0.131 0.000 0.888 288 V CB 1.941 33.783 31.823 0.031 0.000 0.995 288 V HN 0.323 nan 8.190 nan 0.000 0.429 289 F N 5.341 125.371 119.950 0.132 0.000 2.366 289 F HA 0.712 5.238 4.527 -0.001 0.000 0.366 289 F C -0.465 175.321 175.800 -0.024 0.000 1.096 289 F CA -0.508 57.539 58.000 0.078 0.000 1.060 289 F CB 1.117 40.160 39.000 0.072 0.000 1.282 289 F HN 0.260 nan 8.300 nan 0.000 0.450 290 V N 5.531 125.187 119.914 -0.429 0.000 2.630 290 V HA 0.460 4.579 4.120 -0.001 0.000 0.305 290 V C -0.556 175.181 176.094 -0.595 0.000 1.046 290 V CA -1.012 61.050 62.300 -0.397 0.000 0.934 290 V CB 1.902 33.598 31.823 -0.211 0.000 1.003 290 V HN 0.609 nan 8.190 nan 0.000 0.451 291 K N 2.613 122.731 120.400 -0.469 0.000 2.579 291 K HA 0.521 4.841 4.320 -0.001 0.000 0.250 291 K C -0.151 176.325 176.600 -0.207 0.000 0.952 291 K CA -0.379 55.687 56.287 -0.369 0.000 0.857 291 K CB 1.527 33.797 32.500 -0.384 0.000 1.123 291 K HN 0.942 nan 8.250 nan 0.000 0.433 292 T N 0.437 114.911 114.554 -0.134 0.000 2.862 292 T HA 0.257 4.606 4.350 -0.001 0.000 0.276 292 T C -0.239 174.478 174.700 0.030 0.000 0.974 292 T CA -0.417 61.646 62.100 -0.062 0.000 0.966 292 T CB 1.106 69.935 68.868 -0.065 0.000 1.072 292 T HN 0.725 nan 8.240 nan 0.000 0.538 293 H N 0.359 119.382 119.070 -0.079 0.000 2.643 293 H HA 0.266 4.821 4.556 -0.001 0.000 0.229 293 H C -0.076 175.224 175.328 -0.047 0.000 1.410 293 H CA -0.442 55.569 56.048 -0.061 0.000 1.458 293 H CB -1.007 28.717 29.762 -0.064 0.000 1.792 293 H HN 0.753 nan 8.280 nan 0.000 0.563 294 N N 1.488 120.071 118.700 -0.196 0.000 2.741 294 N HA -0.241 4.499 4.740 -0.001 0.000 0.251 294 N C -0.697 174.762 175.510 -0.086 0.000 1.112 294 N CA 1.566 54.515 53.050 -0.168 0.000 0.750 294 N CB -1.044 37.290 38.487 -0.255 0.000 1.119 294 N HN 0.825 nan 8.380 nan 0.000 0.561 295 K N -1.728 118.641 120.400 -0.050 0.000 2.568 295 K HA 0.548 4.867 4.320 -0.001 0.000 0.273 295 K C -3.373 173.208 176.600 -0.031 0.000 0.951 295 K CA -1.459 54.808 56.287 -0.033 0.000 0.854 295 K CB 2.904 35.393 32.500 -0.019 0.000 1.424 295 K HN -0.287 nan 8.250 nan 0.000 0.427 296 P HA 0.317 nan 4.420 nan 0.000 0.276 296 P C -0.670 176.609 177.300 -0.034 0.000 1.244 296 P CA -0.385 62.695 63.100 -0.033 0.000 0.801 296 P CB 0.762 32.444 31.700 -0.029 0.000 1.006 297 I N 0.800 121.345 120.570 -0.042 0.000 2.466 297 I HA 0.473 4.642 4.170 -0.001 0.000 0.289 297 I C -0.049 176.044 176.117 -0.040 0.000 1.026 297 I CA -0.996 60.277 61.300 -0.044 0.000 1.078 297 I CB 1.994 39.957 38.000 -0.062 0.000 1.249 297 I HN 0.309 nan 8.210 nan 0.000 0.429 298 A N 6.636 129.436 122.820 -0.033 0.000 2.292 298 A HA 0.767 5.086 4.320 -0.001 0.000 0.319 298 A C -0.601 176.965 177.584 -0.030 0.000 1.206 298 A CA -0.473 51.546 52.037 -0.029 0.000 0.835 298 A CB 1.035 20.021 19.000 -0.023 0.000 1.164 298 A HN 0.450 nan 8.150 nan 0.000 0.505 299 V N 3.163 123.059 119.914 -0.029 0.000 2.398 299 V HA 0.501 4.621 4.120 -0.001 0.000 0.286 299 V C -0.382 175.698 176.094 -0.024 0.000 1.026 299 V CA -0.457 61.827 62.300 -0.027 0.000 0.868 299 V CB 1.381 33.188 31.823 -0.028 0.000 0.982 299 V HN 0.619 nan 8.190 nan 0.000 0.443 300 V N 3.204 123.105 119.914 -0.021 0.000 2.483 300 V HA 0.766 4.885 4.120 -0.001 0.000 0.297 300 V C 0.863 176.946 176.094 -0.019 0.000 1.027 300 V CA 0.204 62.492 62.300 -0.019 0.000 0.855 300 V CB 0.996 32.808 31.823 -0.017 0.000 0.995 300 V HN 1.174 nan 8.190 nan 0.000 0.424 301 G N 4.469 113.258 108.800 -0.019 0.000 2.147 301 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.244 301 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.244 301 G C -0.391 174.498 174.900 -0.019 0.000 1.005 301 G CA 0.354 45.443 45.100 -0.018 0.000 0.713 301 G HN 0.595 nan 8.290 nan 0.000 0.515 302 L N 0.244 121.455 121.223 -0.021 0.000 2.408 302 L HA 0.744 5.083 4.340 -0.001 0.000 0.268 302 L C -0.174 176.682 176.870 -0.024 0.000 0.986 302 L CA -0.798 54.030 54.840 -0.019 0.000 0.820 302 L CB 2.458 44.507 42.059 -0.017 0.000 1.303 302 L HN 0.100 nan 8.230 nan 0.000 0.411 303 S N 0.927 116.613 115.700 -0.023 0.000 2.536 303 S HA 0.424 4.894 4.470 -0.001 0.000 0.287 303 S C -0.900 173.689 174.600 -0.019 0.000 1.101 303 S CA -0.542 57.634 58.200 -0.040 0.000 0.950 303 S CB 1.708 64.875 63.200 -0.054 0.000 1.056 303 S HN 0.786 nan 8.310 nan 0.000 0.481 304 D N 0.395 120.779 120.400 -0.028 0.000 2.809 304 D HA -0.114 4.525 4.640 -0.001 0.000 0.234 304 D C -0.288 176.060 176.300 0.081 0.000 1.111 304 D CA 0.694 54.716 54.000 0.038 0.000 0.726 304 D CB -1.623 39.205 40.800 0.047 0.000 1.089 304 D HN 0.435 nan 8.370 nan 0.000 0.436 305 V N -2.538 117.420 119.914 0.074 0.000 2.715 305 V HA 0.736 4.855 4.120 -0.001 0.000 0.310 305 V C 0.216 176.373 176.094 0.106 0.000 1.054 305 V CA -1.068 61.276 62.300 0.074 0.000 0.928 305 V CB 2.662 34.504 31.823 0.030 0.000 1.007 305 V HN -0.016 nan 8.190 nan 0.000 0.437 306 I N 3.491 124.114 120.570 0.087 0.000 2.359 306 I HA 0.603 4.772 4.170 -0.001 0.000 0.294 306 I C -0.101 175.990 176.117 -0.043 0.000 0.987 306 I CA -0.840 60.506 61.300 0.076 0.000 1.225 306 I CB 1.394 39.422 38.000 0.046 0.000 1.366 306 I HN 0.515 nan 8.210 nan 0.000 0.466 307 V N 6.896 126.742 119.914 -0.114 0.000 2.483 307 V HA 0.505 4.625 4.120 -0.001 0.000 0.297 307 V C -0.332 175.591 176.094 -0.286 0.000 1.027 307 V CA -0.483 61.718 62.300 -0.165 0.000 0.855 307 V CB 2.391 34.143 31.823 -0.119 0.000 0.995 307 V HN 0.368 nan 8.190 nan 0.000 0.424 308 I N 3.437 123.813 120.570 -0.323 0.000 2.468 308 I HA 0.450 4.619 4.170 -0.001 0.000 0.285 308 I C -0.730 175.216 176.117 -0.285 0.000 1.039 308 I CA -0.462 60.594 61.300 -0.407 0.000 1.074 308 I CB 1.770 39.361 38.000 -0.682 0.000 1.228 308 I HN 0.562 nan 8.210 nan 0.000 0.436 309 D N 4.576 124.844 120.400 -0.221 0.000 2.193 309 D HA 0.624 5.263 4.640 -0.001 0.000 0.244 309 D C -0.697 175.473 176.300 -0.216 0.000 1.064 309 D CA 0.282 54.182 54.000 -0.166 0.000 0.845 309 D CB 1.469 42.220 40.800 -0.081 0.000 1.148 309 D HN 0.500 nan 8.370 nan 0.000 0.464 310 T N 3.431 117.819 114.554 -0.276 0.000 2.868 310 T HA 0.350 4.700 4.350 -0.001 0.000 0.306 310 T C -1.949 172.547 174.700 -0.339 0.000 1.224 310 T CA -1.064 60.800 62.100 -0.393 0.000 1.012 310 T CB 1.915 70.569 68.868 -0.357 0.000 1.221 310 T HN 0.129 nan 8.240 nan 0.000 0.499 311 P HA -0.017 nan 4.420 nan 0.000 0.218 311 P C 1.182 178.420 177.300 -0.103 0.000 1.149 311 P CA 0.805 63.800 63.100 -0.175 0.000 0.817 311 P CB 0.169 31.791 31.700 -0.129 0.000 0.785 312 N N -0.477 118.143 118.700 -0.134 0.000 2.453 312 N HA 0.006 4.745 4.740 -0.001 0.000 0.183 312 N C 1.222 176.686 175.510 -0.077 0.000 1.041 312 N CA 1.491 54.498 53.050 -0.073 0.000 0.900 312 N CB 0.004 38.418 38.487 -0.123 0.000 0.961 312 N HN 0.225 nan 8.380 nan 0.000 0.443 313 G N -0.218 108.468 108.800 -0.191 0.000 2.369 313 G HA2 0.160 4.120 3.960 -0.001 0.000 0.293 313 G HA3 0.160 4.120 3.960 -0.001 0.000 0.293 313 G C -1.717 173.044 174.900 -0.232 0.000 1.301 313 G CA -0.887 44.151 45.100 -0.103 0.000 0.913 313 G HN -0.000 nan 8.290 nan 0.000 0.540 314 I N 0.359 120.905 120.570 -0.039 0.000 2.433 314 I HA 0.534 4.703 4.170 -0.001 0.000 0.292 314 I C -0.555 175.624 176.117 0.103 0.000 1.001 314 I CA -0.905 60.363 61.300 -0.053 0.000 1.119 314 I CB 1.767 39.761 38.000 -0.010 0.000 1.289 314 I HN 0.479 nan 8.210 nan 0.000 0.438 315 L N 8.085 129.318 121.223 0.018 0.000 2.307 315 L HA 0.619 4.958 4.340 -0.001 0.000 0.284 315 L C -0.948 175.933 176.870 0.018 0.000 1.023 315 L CA -0.118 54.820 54.840 0.163 0.000 0.810 315 L CB 1.231 43.379 42.059 0.149 0.000 1.231 315 L HN 0.403 nan 8.230 nan 0.000 0.423 316 I N 5.397 125.996 120.570 0.049 0.000 2.439 316 I HA 0.392 4.561 4.170 -0.001 0.000 0.283 316 I C -0.973 175.155 176.117 0.017 0.000 1.023 316 I CA -0.168 61.135 61.300 0.004 0.000 1.100 316 I CB 1.635 39.635 38.000 -0.001 0.000 1.238 316 I HN 0.617 nan 8.210 nan 0.000 0.445 317 C N 6.226 125.537 119.300 0.018 0.000 2.481 317 C HA 0.538 4.997 4.460 -0.001 0.000 0.324 317 C C -0.168 174.862 174.990 0.066 0.000 1.170 317 C CA -0.904 58.144 59.018 0.050 0.000 1.361 317 C CB 0.992 28.786 27.740 0.091 0.000 1.977 317 C HN 0.768 nan 8.230 nan 0.000 0.459 318 K N 3.600 124.040 120.400 0.066 0.000 2.451 318 K HA 0.090 4.409 4.320 -0.001 0.000 0.280 318 K C 1.170 177.883 176.600 0.187 0.000 1.020 318 K CA 0.702 57.058 56.287 0.116 0.000 1.008 318 K CB 0.619 33.184 32.500 0.107 0.000 0.917 318 K HN 0.824 nan 8.250 nan 0.000 0.478 319 E N 3.167 123.459 120.200 0.153 0.000 2.038 319 E HA -0.282 4.067 4.350 -0.001 0.000 0.195 319 E C 0.750 177.420 176.600 0.117 0.000 1.000 319 E CA 2.080 58.558 56.400 0.131 0.000 0.803 319 E CB 0.079 29.854 29.700 0.125 0.000 0.750 319 E HN 0.782 nan 8.360 nan 0.000 0.448 320 E N -0.706 119.563 120.200 0.115 0.000 2.208 320 E HA -0.249 4.100 4.350 -0.001 0.000 0.202 320 E C 1.564 178.132 176.600 -0.054 0.000 1.014 320 E CA 1.452 57.859 56.400 0.012 0.000 0.819 320 E CB -0.394 29.285 29.700 -0.035 0.000 0.735 320 E HN 0.487 nan 8.360 nan 0.000 0.469 321 Y N 0.094 120.413 120.300 0.032 0.000 2.466 321 Y HA 0.282 4.831 4.550 -0.001 0.000 0.272 321 Y C 2.214 178.142 175.900 0.047 0.000 1.169 321 Y CA 0.124 58.246 58.100 0.036 0.000 1.285 321 Y CB -0.014 38.467 38.460 0.035 0.000 1.078 321 Y HN 0.071 nan 8.280 nan 0.000 0.523 322 A N 0.022 122.937 122.820 0.157 0.000 2.042 322 A HA -0.345 3.974 4.320 -0.001 0.000 0.222 322 A C 2.099 179.742 177.584 0.098 0.000 1.167 322 A CA 2.090 54.205 52.037 0.130 0.000 0.649 322 A CB -0.473 18.579 19.000 0.087 0.000 0.809 322 A HN 0.435 nan 8.150 nan 0.000 0.457 323 Q N -0.068 119.772 119.800 0.068 0.000 2.224 323 Q HA -0.051 4.288 4.340 -0.001 0.000 0.203 323 Q C 1.661 177.716 176.000 0.090 0.000 0.970 323 Q CA 1.441 57.281 55.803 0.062 0.000 0.865 323 Q CB -0.123 28.639 28.738 0.040 0.000 0.922 323 Q HN 0.575 nan 8.270 nan 0.000 0.445 324 K N -0.485 119.985 120.400 0.115 0.000 2.525 324 K HA 0.040 4.359 4.320 -0.001 0.000 0.192 324 K C 1.357 178.025 176.600 0.113 0.000 1.029 324 K CA 0.240 56.600 56.287 0.120 0.000 1.029 324 K CB 0.287 32.882 32.500 0.158 0.000 0.814 324 K HN 0.125 nan 8.250 nan 0.000 0.503 325 V N 1.198 121.192 119.914 0.133 0.000 2.688 325 V HA -0.269 3.850 4.120 -0.001 0.000 0.256 325 V C 2.265 178.429 176.094 0.117 0.000 1.084 325 V CA 1.475 63.865 62.300 0.151 0.000 1.103 325 V CB -0.581 31.385 31.823 0.238 0.000 0.688 325 V HN 0.354 nan 8.190 nan 0.000 0.480 326 R N -0.058 120.507 120.500 0.110 0.000 2.115 326 R HA -0.254 4.086 4.340 -0.001 0.000 0.239 326 R C 2.333 178.666 176.300 0.056 0.000 1.133 326 R CA 2.189 58.347 56.100 0.096 0.000 0.935 326 R CB -0.457 29.900 30.300 0.095 0.000 0.853 326 R HN 0.605 nan 8.270 nan 0.000 0.433 327 E N -0.018 120.207 120.200 0.042 0.000 2.136 327 E HA -0.242 4.107 4.350 -0.001 0.000 0.202 327 E C 2.057 178.628 176.600 -0.049 0.000 1.019 327 E CA 1.885 58.291 56.400 0.010 0.000 0.819 327 E CB -0.149 29.560 29.700 0.015 0.000 0.739 327 E HN 0.150 nan 8.360 nan 0.000 0.458 328 V N 0.781 120.635 119.914 -0.099 0.000 2.233 328 V HA -0.285 3.834 4.120 -0.001 0.000 0.247 328 V C 2.438 178.344 176.094 -0.313 0.000 1.050 328 V CA 1.782 63.915 62.300 -0.279 0.000 1.010 328 V CB -0.550 31.008 31.823 -0.441 0.000 0.637 328 V HN 0.137 nan 8.190 nan 0.000 0.444 329 V N -0.312 119.504 119.914 -0.163 0.000 2.255 329 V HA -0.275 3.844 4.120 -0.001 0.000 0.247 329 V C 2.592 178.773 176.094 0.144 0.000 1.051 329 V CA 1.948 64.299 62.300 0.085 0.000 1.018 329 V CB -0.860 31.091 31.823 0.214 0.000 0.641 329 V HN 0.463 nan 8.190 nan 0.000 0.445 330 K N 0.509 120.953 120.400 0.073 0.000 2.044 330 K HA -0.203 4.116 4.320 -0.001 0.000 0.210 330 K C 2.138 178.753 176.600 0.026 0.000 1.049 330 K CA 1.666 57.996 56.287 0.072 0.000 0.927 330 K CB -0.446 32.084 32.500 0.048 0.000 0.713 330 K HN 0.502 nan 8.250 nan 0.000 0.443 331 K N 0.471 120.846 120.400 -0.041 0.000 1.985 331 K HA -0.127 4.192 4.320 -0.001 0.000 0.210 331 K C 2.224 178.741 176.600 -0.138 0.000 1.047 331 K CA 0.895 57.133 56.287 -0.081 0.000 0.932 331 K CB -0.353 32.083 32.500 -0.108 0.000 0.716 331 K HN -0.070 nan 8.250 nan 0.000 0.439 332 L N 0.441 121.508 121.223 -0.260 0.000 2.012 332 L HA -0.100 4.239 4.340 -0.001 0.000 0.210 332 L C 0.672 177.229 176.870 -0.522 0.000 1.073 332 L CA 1.725 56.282 54.840 -0.472 0.000 0.748 332 L CB -0.275 41.330 42.059 -0.758 0.000 0.891 332 L HN -0.051 nan 8.230 nan 0.000 0.431 333 F N 0.000 119.930 119.950 -0.033 0.000 2.286 333 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 333 F CA 0.000 58.007 58.000 0.011 0.000 1.383 333 F CB 0.000 39.023 39.000 0.039 0.000 1.145 333 F HN 0.000 nan 8.300 nan 0.000 0.574