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 3ogd_1_A DATA FIRST_RESID -6 DATA SEQUENCE MADIGSEFYT LNWQPPYDWS WMLGFLAARA VSSVETVADS YYARSLAVGE DATA SEQUENCE YRGVVTAIPD IARHTLHINL SAGLEPVAAE CLAKMSRLFD LQCNPQIVNG DATA SEQUENCE ALGRLGAARP GLRLPGCVDA FEQGVRAILG QCVSVAMAAK LTARVAQLYG DATA SEQUENCE ERLDDFPEYI CFPTPQRLAA ADPQALKALG MPLKRAEALI HLANAALEGT DATA SEQUENCE LPMTIPGDVE QAMKTLQTFP GIGRWTANYF ALRGWQAKDV FLPDDYLIKQ DATA SEQUENCE RFPGMTPAQI RRYAERWKPW RSYALLHIWY TEGWQPDE 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 -6 M HA 0.000 nan 4.480 nan 0.000 0.227 -6 M C 0.000 176.283 176.300 -0.029 0.000 1.140 -6 M CA 0.000 55.214 55.300 -0.143 0.000 0.988 -6 M CB 0.000 32.416 32.600 -0.307 0.000 1.302 -5 A N 1.773 124.617 122.820 0.040 0.000 2.371 -5 A HA 0.515 4.838 4.320 0.005 0.000 0.257 -5 A C -0.260 177.402 177.584 0.130 0.000 1.089 -5 A CA -0.010 52.074 52.037 0.078 0.000 0.794 -5 A CB 0.162 19.211 19.000 0.082 0.000 1.029 -5 A HN 0.432 nan 8.150 nan 0.000 0.488 -4 D N 0.860 121.354 120.400 0.157 0.000 2.648 -4 D HA 0.034 4.676 4.640 0.005 0.000 0.229 -4 D C 1.015 177.406 176.300 0.150 0.000 1.119 -4 D CA 0.661 54.778 54.000 0.194 0.000 0.850 -4 D CB 0.239 41.199 40.800 0.267 0.000 1.169 -4 D HN 0.458 nan 8.370 nan 0.000 0.489 -3 I N -0.339 120.285 120.570 0.090 0.000 3.793 -3 I HA 0.383 4.555 4.170 0.005 0.000 0.315 -3 I C 0.928 177.132 176.117 0.146 0.000 1.275 -3 I CA -0.117 61.247 61.300 0.107 0.000 1.214 -3 I CB 0.055 37.926 38.000 -0.216 0.000 1.018 -3 I HN 0.259 nan 8.210 nan 0.000 0.439 -2 G N -0.006 108.804 108.800 0.016 0.000 2.523 -2 G HA2 0.385 4.348 3.960 0.005 0.000 0.291 -2 G HA3 0.385 4.348 3.960 0.005 0.000 0.291 -2 G C -0.018 174.806 174.900 -0.126 0.000 1.450 -2 G CA 0.057 45.139 45.100 -0.030 0.000 0.790 -2 G HN 0.055 nan 8.290 nan 0.000 0.496 -1 S N -1.054 114.603 115.700 -0.071 0.000 2.470 -1 S HA 0.170 4.643 4.470 0.005 0.000 0.222 -1 S C 0.382 174.937 174.600 -0.076 0.000 1.024 -1 S CA 0.532 58.727 58.200 -0.008 0.000 0.931 -1 S CB 0.120 63.343 63.200 0.038 0.000 0.791 -1 S HN 0.398 nan 8.310 nan 0.000 0.513 0 E N 1.155 121.234 120.200 -0.201 0.000 2.289 0 E HA 0.508 4.861 4.350 0.005 0.000 0.278 0 E C -1.417 174.820 176.600 -0.605 0.000 1.032 0 E CA -0.197 56.028 56.400 -0.292 0.000 0.854 0 E CB 0.754 30.370 29.700 -0.140 0.000 1.046 0 E HN 0.434 nan 8.360 nan 0.000 0.409 1 F N 2.071 121.727 119.950 -0.490 0.000 2.551 1 F HA 0.432 4.963 4.527 0.006 0.000 0.316 1 F C -0.486 174.937 175.800 -0.629 0.000 1.089 1 F CA -0.736 57.051 58.000 -0.355 0.000 0.915 1 F CB 1.318 40.229 39.000 -0.149 0.000 1.186 1 F HN 0.297 nan 8.300 nan 0.000 0.456 2 Y N -0.573 119.871 120.300 0.240 0.000 2.609 2 Y HA 0.668 5.222 4.550 0.007 0.000 0.342 2 Y C -0.430 175.566 175.900 0.161 0.000 1.058 2 Y CA -1.179 57.014 58.100 0.155 0.000 1.055 2 Y CB 2.422 40.935 38.460 0.088 0.000 1.292 2 Y HN 0.343 nan 8.280 nan 0.000 0.476 3 T N 3.198 117.907 114.554 0.258 0.000 2.841 3 T HA 0.589 4.942 4.350 0.005 0.000 0.285 3 T C -1.045 173.708 174.700 0.088 0.000 0.991 3 T CA -0.621 61.551 62.100 0.120 0.000 0.966 3 T CB 0.586 69.502 68.868 0.081 0.000 0.962 3 T HN 0.353 nan 8.240 nan 0.000 0.438 4 L N 3.970 125.223 121.223 0.049 0.000 2.349 4 L HA 0.469 4.811 4.340 0.005 0.000 0.278 4 L C 0.184 177.108 176.870 0.090 0.000 0.996 4 L CA -0.868 54.025 54.840 0.089 0.000 0.825 4 L CB 1.415 43.553 42.059 0.132 0.000 1.243 4 L HN 0.639 nan 8.230 nan 0.000 0.412 5 N N 2.385 121.134 118.700 0.082 0.000 2.483 5 N HA 0.491 5.234 4.740 0.005 0.000 0.269 5 N C -1.155 174.468 175.510 0.188 0.000 1.209 5 N CA -0.518 52.569 53.050 0.061 0.000 0.969 5 N CB 1.053 39.557 38.487 0.029 0.000 1.173 5 N HN 0.485 nan 8.380 nan 0.000 0.475 6 W N 0.328 121.676 121.300 0.079 0.000 3.083 6 W HA 0.365 5.027 4.660 0.004 0.000 0.333 6 W C -1.429 175.059 176.519 -0.051 0.000 1.217 6 W CA -1.180 56.201 57.345 0.060 0.000 1.170 6 W CB 0.564 30.106 29.460 0.137 0.000 1.437 6 W HN 0.364 nan 8.180 nan 0.000 0.557 7 Q N 3.873 123.896 119.800 0.371 0.000 2.322 7 Q HA 0.514 4.856 4.340 0.005 0.000 0.256 7 Q C -2.374 173.843 176.000 0.361 0.000 0.960 7 Q CA -1.671 54.214 55.803 0.137 0.000 0.934 7 Q CB 1.458 30.220 28.738 0.041 0.000 1.200 7 Q HN 0.192 nan 8.270 nan 0.000 0.435 8 P HA 0.142 nan 4.420 nan 0.000 0.272 8 P C -2.570 174.799 177.300 0.116 0.000 1.230 8 P CA -0.995 62.289 63.100 0.307 0.000 0.788 8 P CB 0.163 31.976 31.700 0.187 0.000 0.949 9 P HA 0.197 nan 4.420 nan 0.000 0.279 9 P C -1.576 175.774 177.300 0.084 0.000 1.252 9 P CA -0.028 63.148 63.100 0.126 0.000 0.811 9 P CB 0.603 32.319 31.700 0.026 0.000 1.035 10 Y N 0.549 120.814 120.300 -0.058 0.000 2.307 10 Y HA 0.212 4.765 4.550 0.004 0.000 0.323 10 Y C -0.882 174.806 175.900 -0.353 0.000 1.100 10 Y CA -1.151 56.700 58.100 -0.415 0.000 1.140 10 Y CB 1.090 38.950 38.460 -1.000 0.000 1.159 10 Y HN 0.244 nan 8.280 nan 0.000 0.436 11 D N 4.761 125.083 120.400 -0.129 0.000 2.435 11 D HA 0.029 4.672 4.640 0.005 0.000 0.230 11 D C 0.309 176.694 176.300 0.143 0.000 1.215 11 D CA 0.177 54.197 54.000 0.034 0.000 0.947 11 D CB 0.183 40.964 40.800 -0.032 0.000 1.048 11 D HN 0.742 nan 8.370 nan 0.000 0.512 12 W N 1.810 123.234 121.300 0.206 0.000 2.436 12 W HA -0.092 4.571 4.660 0.004 0.000 0.284 12 W C 2.650 179.233 176.519 0.107 0.000 1.225 12 W CA 0.130 57.528 57.345 0.088 0.000 1.271 12 W CB 0.010 29.389 29.460 -0.136 0.000 1.114 12 W HN 0.306 nan 8.180 nan 0.000 0.559 13 S N -0.547 115.359 115.700 0.343 0.000 2.370 13 S HA -0.256 4.217 4.470 0.005 0.000 0.226 13 S C 1.432 176.171 174.600 0.232 0.000 1.033 13 S CA 1.707 60.057 58.200 0.250 0.000 1.011 13 S CB -0.575 62.749 63.200 0.208 0.000 0.852 13 S HN 0.449 nan 8.310 nan 0.000 0.457 14 W N 1.267 122.604 121.300 0.062 0.000 2.378 14 W HA -0.077 4.586 4.660 0.004 0.000 0.313 14 W C 2.167 178.696 176.519 0.017 0.000 1.197 14 W CA 1.665 59.011 57.345 0.002 0.000 1.304 14 W CB -0.661 28.741 29.460 -0.096 0.000 1.148 14 W HN 0.290 nan 8.180 nan 0.000 0.494 15 M N 0.725 120.400 119.600 0.125 0.000 2.113 15 M HA -0.277 4.206 4.480 0.005 0.000 0.255 15 M C 2.014 178.296 176.300 -0.030 0.000 1.073 15 M CA 2.089 57.357 55.300 -0.054 0.000 1.091 15 M CB -1.214 31.476 32.600 0.150 0.000 1.309 15 M HN 0.177 nan 8.290 nan 0.000 0.407 16 L N -1.416 119.891 121.223 0.141 0.000 2.156 16 L HA -0.034 4.309 4.340 0.005 0.000 0.208 16 L C 2.417 179.328 176.870 0.068 0.000 1.095 16 L CA 0.894 55.837 54.840 0.172 0.000 0.770 16 L CB -1.432 40.764 42.059 0.229 0.000 0.914 16 L HN 0.547 nan 8.230 nan 0.000 0.439 17 G N 0.239 109.027 108.800 -0.020 0.000 2.480 17 G HA2 -0.363 3.600 3.960 0.005 0.000 0.216 17 G HA3 -0.363 3.600 3.960 0.005 0.000 0.216 17 G C 1.472 176.284 174.900 -0.146 0.000 1.200 17 G CA 0.865 45.920 45.100 -0.075 0.000 0.782 17 G HN 0.285 nan 8.290 nan 0.000 0.554 18 F N 1.274 120.910 119.950 -0.524 0.000 2.091 18 F HA -0.109 4.420 4.527 0.004 0.000 0.299 18 F C 2.524 178.166 175.800 -0.262 0.000 1.103 18 F CA 1.585 59.259 58.000 -0.543 0.000 1.228 18 F CB -0.212 38.190 39.000 -0.995 0.000 0.984 18 F HN 0.054 nan 8.300 nan 0.000 0.477 19 L N -0.465 120.805 121.223 0.079 0.000 2.141 19 L HA -0.155 4.188 4.340 0.005 0.000 0.209 19 L C 2.700 179.608 176.870 0.063 0.000 1.094 19 L CA 0.993 55.895 54.840 0.104 0.000 0.763 19 L CB -1.110 41.036 42.059 0.145 0.000 0.908 19 L HN 0.252 nan 8.230 nan 0.000 0.437 20 A N -0.034 122.815 122.820 0.048 0.000 2.014 20 A HA -0.025 4.297 4.320 0.005 0.000 0.218 20 A C 2.448 180.021 177.584 -0.018 0.000 1.163 20 A CA 1.339 53.406 52.037 0.049 0.000 0.652 20 A CB -0.421 18.616 19.000 0.062 0.000 0.808 20 A HN 0.374 nan 8.150 nan 0.000 0.449 21 A N -0.530 122.231 122.820 -0.098 0.000 2.066 21 A HA 0.015 4.338 4.320 0.005 0.000 0.218 21 A C 2.005 179.511 177.584 -0.130 0.000 1.157 21 A CA 1.069 53.029 52.037 -0.129 0.000 0.670 21 A CB -0.183 18.696 19.000 -0.201 0.000 0.804 21 A HN 0.496 nan 8.150 nan 0.000 0.453 22 R N -0.772 119.647 120.500 -0.135 0.000 2.472 22 R HA 0.338 4.680 4.340 0.005 0.000 0.279 22 R C 0.345 176.639 176.300 -0.009 0.000 0.953 22 R CA 0.347 56.391 56.100 -0.093 0.000 1.088 22 R CB 0.416 30.629 30.300 -0.146 0.000 1.197 22 R HN 0.325 nan 8.270 nan 0.000 0.536 23 A N 1.594 124.423 122.820 0.015 0.000 2.505 23 A HA 0.139 4.462 4.320 0.005 0.000 0.271 23 A C 0.442 178.055 177.584 0.048 0.000 1.112 23 A CA -0.078 51.990 52.037 0.052 0.000 0.781 23 A CB 0.094 19.128 19.000 0.056 0.000 1.059 23 A HN 0.045 nan 8.150 nan 0.000 0.508 24 V N 4.312 124.269 119.914 0.072 0.000 2.403 24 V HA 0.024 4.147 4.120 0.005 0.000 0.265 24 V C 1.287 177.427 176.094 0.076 0.000 1.034 24 V CA 0.285 62.639 62.300 0.090 0.000 1.036 24 V CB 0.182 32.102 31.823 0.162 0.000 1.032 24 V HN 0.976 nan 8.190 nan 0.000 0.478 25 S N 4.561 120.289 115.700 0.047 0.000 2.702 25 S HA -0.004 4.469 4.470 0.005 0.000 0.314 25 S C 1.324 175.943 174.600 0.030 0.000 1.244 25 S CA 0.983 59.199 58.200 0.027 0.000 1.058 25 S CB -0.151 63.056 63.200 0.011 0.000 0.783 25 S HN 1.172 nan 8.310 nan 0.000 0.503 26 S N 1.642 117.347 115.700 0.007 0.000 2.427 26 S HA -0.171 4.302 4.470 0.005 0.000 0.253 26 S C 0.933 175.596 174.600 0.105 0.000 1.246 26 S CA 1.109 59.304 58.200 -0.008 0.000 1.421 26 S CB -1.465 61.733 63.200 -0.003 0.000 1.769 26 S HN 0.649 nan 8.310 nan 0.000 0.620 27 V N 0.764 120.768 119.914 0.150 0.000 2.521 27 V HA 0.184 4.307 4.120 0.005 0.000 0.239 27 V C 0.767 176.988 176.094 0.211 0.000 1.053 27 V CA 1.291 63.721 62.300 0.217 0.000 1.073 27 V CB -0.016 31.933 31.823 0.210 0.000 0.746 27 V HN 0.540 nan 8.190 nan 0.000 0.476 28 E N -0.393 119.875 120.200 0.114 0.000 2.277 28 E HA 0.581 4.934 4.350 0.005 0.000 0.266 28 E C -1.198 175.410 176.600 0.014 0.000 0.901 28 E CA -0.479 55.912 56.400 -0.014 0.000 0.782 28 E CB 2.001 31.625 29.700 -0.126 0.000 1.228 28 E HN 0.046 nan 8.360 nan 0.000 0.424 29 T N 1.333 115.863 114.554 -0.040 0.000 2.815 29 T HA 0.372 4.725 4.350 0.005 0.000 0.289 29 T C -0.827 173.874 174.700 0.002 0.000 1.000 29 T CA -0.597 61.524 62.100 0.035 0.000 0.958 29 T CB 0.964 69.928 68.868 0.159 0.000 0.944 29 T HN 0.198 nan 8.240 nan 0.000 0.442 30 V N 2.660 122.624 119.914 0.083 0.000 2.448 30 V HA 0.906 5.029 4.120 0.005 0.000 0.295 30 V C 0.281 176.494 176.094 0.197 0.000 1.025 30 V CA -0.656 61.746 62.300 0.170 0.000 0.859 30 V CB 1.171 33.119 31.823 0.207 0.000 0.988 30 V HN 1.059 nan 8.190 nan 0.000 0.431 31 A N 2.808 125.789 122.820 0.268 0.000 3.120 31 A HA 0.613 4.936 4.320 0.005 0.000 0.213 31 A C 0.995 178.687 177.584 0.180 0.000 1.202 31 A CA 0.309 52.468 52.037 0.203 0.000 0.876 31 A CB 0.447 19.561 19.000 0.190 0.000 1.456 31 A HN 0.713 nan 8.150 nan 0.000 0.530 32 D N -0.368 120.113 120.400 0.134 0.000 2.092 32 D HA -0.064 4.579 4.640 0.005 0.000 0.193 32 D C 0.678 177.051 176.300 0.122 0.000 0.994 32 D CA 2.328 56.394 54.000 0.110 0.000 0.828 32 D CB 0.084 40.929 40.800 0.074 0.000 0.963 32 D HN 0.233 nan 8.370 nan 0.000 0.450 33 S N -1.255 114.522 115.700 0.129 0.000 2.569 33 S HA 0.230 4.703 4.470 0.005 0.000 0.215 33 S C -1.344 173.344 174.600 0.147 0.000 1.096 33 S CA -0.583 57.668 58.200 0.084 0.000 1.183 33 S CB 0.475 63.690 63.200 0.026 0.000 1.324 33 S HN 0.384 nan 8.310 nan 0.000 0.421 34 Y N 0.684 121.014 120.300 0.049 0.000 2.480 34 Y HA 0.595 5.149 4.550 0.006 0.000 0.329 34 Y C -2.161 173.856 175.900 0.195 0.000 1.127 34 Y CA -0.997 57.152 58.100 0.082 0.000 1.037 34 Y CB 1.237 39.732 38.460 0.059 0.000 1.320 34 Y HN 0.291 nan 8.280 nan 0.000 0.446 35 Y N 4.921 124.907 120.300 -0.522 0.000 2.330 35 Y HA 0.811 5.363 4.550 0.004 0.000 0.324 35 Y C -1.512 174.114 175.900 -0.457 0.000 1.093 35 Y CA -0.436 57.485 58.100 -0.298 0.000 1.103 35 Y CB 1.071 39.572 38.460 0.069 0.000 1.183 35 Y HN 0.881 nan 8.280 nan 0.000 0.433 36 A N 6.227 128.545 122.820 -0.837 0.000 2.386 36 A HA 1.033 5.356 4.320 0.005 0.000 0.308 36 A C -1.131 176.075 177.584 -0.630 0.000 1.128 36 A CA -0.840 50.837 52.037 -0.600 0.000 0.789 36 A CB 1.760 20.570 19.000 -0.316 0.000 1.325 36 A HN 0.942 nan 8.150 nan 0.000 0.437 37 R N -0.686 119.507 120.500 -0.511 0.000 2.753 37 R HA 0.536 4.879 4.340 0.005 0.000 0.272 37 R C -0.675 175.342 176.300 -0.472 0.000 1.034 37 R CA -0.023 55.830 56.100 -0.412 0.000 0.869 37 R CB 0.477 30.621 30.300 -0.260 0.000 1.264 37 R HN 1.072 nan 8.270 nan 0.000 0.481 38 S N 1.187 116.690 115.700 -0.328 0.000 2.593 38 S HA 0.595 5.068 4.470 0.005 0.000 0.269 38 S C -0.237 174.314 174.600 -0.082 0.000 1.334 38 S CA -0.534 57.541 58.200 -0.209 0.000 1.015 38 S CB 1.011 64.206 63.200 -0.009 0.000 0.912 38 S HN 0.528 nan 8.310 nan 0.000 0.541 39 L N 0.885 122.087 121.223 -0.036 0.000 2.526 39 L HA 0.689 5.031 4.340 0.005 0.000 0.263 39 L C -0.851 176.051 176.870 0.054 0.000 0.943 39 L CA -0.192 54.654 54.840 0.010 0.000 0.859 39 L CB 1.765 43.815 42.059 -0.015 0.000 1.313 39 L HN 1.089 nan 8.230 nan 0.000 0.406 40 A N 4.235 127.103 122.820 0.081 0.000 2.318 40 A HA 0.810 5.133 4.320 0.005 0.000 0.317 40 A C -1.351 176.295 177.584 0.103 0.000 1.159 40 A CA -0.518 51.581 52.037 0.103 0.000 0.799 40 A CB 1.409 20.477 19.000 0.114 0.000 1.194 40 A HN 0.428 nan 8.150 nan 0.000 0.479 41 V N 3.611 123.599 119.914 0.123 0.000 2.304 41 V HA 0.605 4.728 4.120 0.005 0.000 0.278 41 V C 1.155 177.351 176.094 0.170 0.000 1.018 41 V CA 0.572 62.942 62.300 0.116 0.000 0.814 41 V CB -0.120 31.750 31.823 0.078 0.000 1.021 41 V HN 1.917 nan 8.190 nan 0.000 0.440 42 G N 4.982 113.860 108.800 0.130 0.000 2.596 42 G HA2 -0.306 3.657 3.960 0.005 0.000 0.304 42 G HA3 -0.306 3.657 3.960 0.005 0.000 0.304 42 G C 0.702 175.661 174.900 0.099 0.000 1.189 42 G CA 0.833 46.006 45.100 0.122 0.000 0.986 42 G HN 0.616 nan 8.290 nan 0.000 0.548 43 E N -0.111 120.127 120.200 0.064 0.000 2.442 43 E HA 0.189 4.542 4.350 0.005 0.000 0.195 43 E C 0.244 176.749 176.600 -0.158 0.000 1.030 43 E CA -0.021 56.325 56.400 -0.089 0.000 0.869 43 E CB 0.185 29.763 29.700 -0.203 0.000 0.857 43 E HN 0.486 nan 8.360 nan 0.000 0.505 44 Y N 0.777 121.097 120.300 0.033 0.000 2.301 44 Y HA 0.263 4.814 4.550 0.002 0.000 0.328 44 Y C 0.821 176.746 175.900 0.042 0.000 1.242 44 Y CA -0.481 57.640 58.100 0.035 0.000 1.323 44 Y CB 0.674 39.151 38.460 0.028 0.000 1.266 44 Y HN -0.257 nan 8.280 nan 0.000 0.527 45 R N 0.929 121.548 120.500 0.197 0.000 2.771 45 R HA 0.804 5.147 4.340 0.005 0.000 0.274 45 R C -0.250 176.136 176.300 0.143 0.000 0.987 45 R CA -0.967 55.217 56.100 0.139 0.000 0.908 45 R CB 1.771 32.136 30.300 0.108 0.000 1.213 45 R HN 0.934 nan 8.270 nan 0.000 0.468 46 G N -0.409 108.456 108.800 0.109 0.000 2.336 46 G HA2 0.314 4.277 3.960 0.005 0.000 0.286 46 G HA3 0.314 4.277 3.960 0.005 0.000 0.286 46 G C -1.908 172.963 174.900 -0.047 0.000 1.269 46 G CA -0.467 44.693 45.100 0.100 0.000 0.873 46 G HN 0.312 nan 8.290 nan 0.000 0.494 47 V N 0.346 120.163 119.914 -0.162 0.000 2.638 47 V HA 0.656 4.779 4.120 0.005 0.000 0.306 47 V C -0.030 175.903 176.094 -0.268 0.000 1.052 47 V CA -0.663 61.407 62.300 -0.382 0.000 0.885 47 V CB 1.592 32.941 31.823 -0.789 0.000 0.999 47 V HN 1.156 nan 8.190 nan 0.000 0.424 48 V N 1.648 121.422 119.914 -0.233 0.000 2.483 48 V HA 0.868 4.991 4.120 0.005 0.000 0.295 48 V C 0.196 176.196 176.094 -0.157 0.000 1.035 48 V CA -0.457 61.766 62.300 -0.129 0.000 0.896 48 V CB 1.413 33.221 31.823 -0.024 0.000 0.986 48 V HN 0.974 nan 8.190 nan 0.000 0.447 49 T N 0.866 115.359 114.554 -0.101 0.000 2.885 49 T HA 0.872 5.225 4.350 0.005 0.000 0.285 49 T C -0.345 174.358 174.700 0.004 0.000 1.019 49 T CA -0.287 61.736 62.100 -0.128 0.000 1.010 49 T CB 1.842 70.663 68.868 -0.077 0.000 1.022 49 T HN 1.587 nan 8.240 nan 0.000 0.466 50 A N 3.110 125.929 122.820 -0.003 0.000 2.353 50 A HA 0.766 5.089 4.320 0.005 0.000 0.299 50 A C -0.654 176.888 177.584 -0.069 0.000 1.089 50 A CA -0.927 51.129 52.037 0.033 0.000 0.736 50 A CB 0.696 19.775 19.000 0.132 0.000 1.195 50 A HN 0.919 nan 8.150 nan 0.000 0.447 51 I N 3.935 124.480 120.570 -0.041 0.000 2.439 51 I HA 0.325 4.498 4.170 0.005 0.000 0.285 51 I C -2.545 173.450 176.117 -0.202 0.000 1.021 51 I CA -2.246 59.020 61.300 -0.057 0.000 1.091 51 I CB 2.589 40.661 38.000 0.120 0.000 1.242 51 I HN 0.375 nan 8.210 nan 0.000 0.439 52 P HA 0.094 nan 4.420 nan 0.000 0.271 52 P C -0.990 176.164 177.300 -0.244 0.000 1.216 52 P CA -0.093 62.577 63.100 -0.717 0.000 0.776 52 P CB 0.717 31.508 31.700 -1.515 0.000 0.881 53 D N 3.219 123.561 120.400 -0.097 0.000 2.420 53 D HA 0.148 4.791 4.640 0.005 0.000 0.255 53 D C 1.006 177.318 176.300 0.021 0.000 1.185 53 D CA -0.396 53.600 54.000 -0.006 0.000 0.904 53 D CB 0.474 41.301 40.800 0.044 0.000 1.102 53 D HN 0.022 nan 8.370 nan 0.000 0.534 54 I N 2.035 122.679 120.570 0.124 0.000 2.315 54 I HA -0.141 4.032 4.170 0.005 0.000 0.248 54 I C 2.172 178.346 176.117 0.094 0.000 1.117 54 I CA 0.716 62.181 61.300 0.276 0.000 1.404 54 I CB -1.029 37.132 38.000 0.269 0.000 1.071 54 I HN 0.366 nan 8.210 nan 0.000 0.419 55 A N 1.198 124.017 122.820 -0.002 0.000 1.929 55 A HA -0.093 4.230 4.320 0.005 0.000 0.216 55 A C 2.154 179.607 177.584 -0.218 0.000 1.176 55 A CA 0.804 52.805 52.037 -0.060 0.000 0.628 55 A CB -0.237 18.737 19.000 -0.043 0.000 0.816 55 A HN 0.314 nan 8.150 nan 0.000 0.444 56 R N -0.089 120.230 120.500 -0.302 0.000 2.317 56 R HA 0.044 4.387 4.340 0.005 0.000 0.208 56 R C -0.105 175.645 176.300 -0.916 0.000 0.914 56 R CA 0.518 56.307 56.100 -0.517 0.000 1.060 56 R CB -0.753 29.364 30.300 -0.305 0.000 1.015 56 R HN 0.885 nan 8.270 nan 0.000 0.498 57 H N 0.267 119.000 119.070 -0.562 0.000 2.415 57 H HA -0.185 4.374 4.556 0.005 0.000 0.323 57 H C -0.703 173.740 175.328 -1.474 0.000 1.035 57 H CA 0.583 55.812 56.048 -1.364 0.000 1.098 57 H CB -2.754 26.318 29.762 -1.149 0.000 1.575 57 H HN 0.314 nan 8.280 nan 0.000 0.387 58 T N -2.050 111.993 114.554 -0.852 0.000 2.883 58 T HA 0.627 4.979 4.350 0.005 0.000 0.296 58 T C -0.549 174.038 174.700 -0.187 0.000 1.117 58 T CA -1.006 60.854 62.100 -0.400 0.000 1.006 58 T CB 2.581 71.227 68.868 -0.371 0.000 1.191 58 T HN 0.401 nan 8.240 nan 0.000 0.508 59 L N 1.344 122.509 121.223 -0.097 0.000 2.322 59 L HA 0.584 4.927 4.340 0.005 0.000 0.281 59 L C -1.039 175.680 176.870 -0.253 0.000 1.014 59 L CA -0.467 54.266 54.840 -0.178 0.000 0.815 59 L CB 1.136 43.158 42.059 -0.062 0.000 1.247 59 L HN 0.860 nan 8.230 nan 0.000 0.421 60 H N 5.446 124.504 119.070 -0.020 0.000 2.517 60 H HA 0.563 5.122 4.556 0.005 0.000 0.317 60 H C -0.617 174.784 175.328 0.123 0.000 1.080 60 H CA -0.483 55.605 56.048 0.068 0.000 1.301 60 H CB 1.027 30.818 29.762 0.049 0.000 1.425 60 H HN 0.358 nan 8.280 nan 0.000 0.471 61 I N 2.736 123.496 120.570 0.317 0.000 2.433 61 I HA 0.207 4.380 4.170 0.005 0.000 0.292 61 I C -0.117 176.148 176.117 0.248 0.000 1.001 61 I CA -0.717 60.735 61.300 0.254 0.000 1.119 61 I CB 1.471 39.614 38.000 0.239 0.000 1.289 61 I HN 0.623 nan 8.210 nan 0.000 0.438 62 N N 6.488 125.233 118.700 0.076 0.000 2.314 62 N HA 0.596 5.339 4.740 0.005 0.000 0.294 62 N C -1.562 173.872 175.510 -0.127 0.000 1.029 62 N CA -0.377 52.524 53.050 -0.248 0.000 0.845 62 N CB 1.594 39.889 38.487 -0.320 0.000 1.321 62 N HN 0.495 nan 8.380 nan 0.000 0.481 63 L N 1.439 122.598 121.223 -0.106 0.000 2.346 63 L HA 0.475 4.818 4.340 0.005 0.000 0.276 63 L C 0.679 177.527 176.870 -0.037 0.000 1.006 63 L CA -1.006 53.820 54.840 -0.024 0.000 0.817 63 L CB 1.760 43.869 42.059 0.084 0.000 1.272 63 L HN 0.595 nan 8.230 nan 0.000 0.421 64 S N 1.857 117.550 115.700 -0.012 0.000 2.576 64 S HA 0.176 4.649 4.470 0.005 0.000 0.272 64 S C 1.253 175.922 174.600 0.114 0.000 1.352 64 S CA 0.281 58.548 58.200 0.112 0.000 1.021 64 S CB 1.450 64.782 63.200 0.219 0.000 0.887 64 S HN 0.725 nan 8.310 nan 0.000 0.542 65 A N 3.492 126.395 122.820 0.137 0.000 1.933 65 A HA 0.113 4.436 4.320 0.005 0.000 0.218 65 A C 2.200 179.849 177.584 0.108 0.000 1.175 65 A CA 1.689 53.785 52.037 0.099 0.000 0.628 65 A CB -1.717 17.332 19.000 0.082 0.000 0.814 65 A HN 1.266 nan 8.150 nan 0.000 0.444 66 G N -0.833 108.049 108.800 0.137 0.000 2.535 66 G HA2 -0.034 3.929 3.960 0.005 0.000 0.218 66 G HA3 -0.034 3.929 3.960 0.005 0.000 0.218 66 G C 1.248 176.254 174.900 0.176 0.000 1.122 66 G CA 0.880 46.082 45.100 0.169 0.000 0.769 66 G HN 0.462 nan 8.290 nan 0.000 0.549 67 L N -0.673 120.609 121.223 0.098 0.000 2.616 67 L HA 0.219 4.561 4.340 0.005 0.000 0.229 67 L C 2.346 179.190 176.870 -0.044 0.000 1.110 67 L CA 0.005 54.863 54.840 0.030 0.000 0.884 67 L CB 0.069 42.140 42.059 0.019 0.000 1.115 67 L HN 0.215 nan 8.230 nan 0.000 0.481 68 E N 0.988 121.186 120.200 -0.003 0.000 2.097 68 E HA -0.224 4.129 4.350 0.005 0.000 0.196 68 E C -0.751 175.795 176.600 -0.092 0.000 1.000 68 E CA 1.361 57.760 56.400 -0.003 0.000 0.804 68 E CB -0.722 29.010 29.700 0.055 0.000 0.740 68 E HN 0.439 nan 8.360 nan 0.000 0.454 69 P HA -0.087 nan 4.420 nan 0.000 0.230 69 P C 0.491 177.575 177.300 -0.360 0.000 1.158 69 P CA 0.955 63.884 63.100 -0.284 0.000 0.769 69 P CB 0.178 31.613 31.700 -0.440 0.000 0.807 70 V N -5.766 113.935 119.914 -0.355 0.000 2.909 70 V HA 0.610 4.733 4.120 0.005 0.000 0.362 70 V C 1.503 177.483 176.094 -0.191 0.000 1.356 70 V CA 0.032 62.171 62.300 -0.269 0.000 1.195 70 V CB -0.435 31.221 31.823 -0.279 0.000 1.256 70 V HN -0.085 nan 8.190 nan 0.000 0.567 71 A N 1.571 124.264 122.820 -0.212 0.000 1.883 71 A HA -0.001 4.322 4.320 0.005 0.000 0.217 71 A C 2.489 179.910 177.584 -0.272 0.000 1.186 71 A CA 2.559 54.414 52.037 -0.303 0.000 0.624 71 A CB -0.852 17.855 19.000 -0.488 0.000 0.822 71 A HN 1.254 nan 8.150 nan 0.000 0.444 72 A N -0.479 122.219 122.820 -0.203 0.000 1.903 72 A HA -0.266 4.057 4.320 0.005 0.000 0.219 72 A C 2.010 179.535 177.584 -0.098 0.000 1.191 72 A CA 2.495 54.451 52.037 -0.134 0.000 0.638 72 A CB -0.548 18.401 19.000 -0.085 0.000 0.823 72 A HN 0.550 nan 8.150 nan 0.000 0.451 73 E N -0.489 119.657 120.200 -0.089 0.000 2.072 73 E HA -0.112 4.241 4.350 0.005 0.000 0.190 73 E C 1.949 178.518 176.600 -0.051 0.000 0.982 73 E CA 1.331 57.698 56.400 -0.054 0.000 0.803 73 E CB -0.789 28.888 29.700 -0.038 0.000 0.755 73 E HN 0.584 nan 8.360 nan 0.000 0.453 74 C N 0.303 119.558 119.300 -0.076 0.000 2.398 74 C HA -0.147 4.316 4.460 0.005 0.000 0.276 74 C C 2.627 177.590 174.990 -0.045 0.000 1.222 74 C CA 0.911 59.892 59.018 -0.061 0.000 1.746 74 C CB -1.267 26.421 27.740 -0.087 0.000 2.039 74 C HN 0.441 nan 8.230 nan 0.000 0.470 75 L N 1.051 122.228 121.223 -0.077 0.000 2.131 75 L HA -0.154 4.189 4.340 0.005 0.000 0.210 75 L C 2.856 179.733 176.870 0.013 0.000 1.092 75 L CA 1.492 56.314 54.840 -0.030 0.000 0.759 75 L CB -0.771 41.250 42.059 -0.065 0.000 0.903 75 L HN 0.355 nan 8.230 nan 0.000 0.435 76 A N 0.251 123.069 122.820 -0.005 0.000 1.933 76 A HA -0.204 4.119 4.320 0.005 0.000 0.218 76 A C 2.330 179.921 177.584 0.012 0.000 1.175 76 A CA 1.599 53.642 52.037 0.010 0.000 0.628 76 A CB -0.273 18.726 19.000 -0.001 0.000 0.814 76 A HN 0.343 nan 8.150 nan 0.000 0.444 77 K N -1.070 119.331 120.400 0.002 0.000 2.103 77 K HA -0.006 4.317 4.320 0.005 0.000 0.204 77 K C 1.974 178.565 176.600 -0.015 0.000 1.052 77 K CA 1.258 57.539 56.287 -0.011 0.000 0.945 77 K CB -0.205 32.287 32.500 -0.013 0.000 0.722 77 K HN 0.304 nan 8.250 nan 0.000 0.443 78 M N 0.771 120.393 119.600 0.037 0.000 2.159 78 M HA -0.094 4.389 4.480 0.005 0.000 0.263 78 M C 2.079 178.488 176.300 0.183 0.000 1.063 78 M CA 1.552 56.925 55.300 0.121 0.000 1.110 78 M CB -0.831 31.894 32.600 0.208 0.000 1.374 78 M HN -0.016 nan 8.290 nan 0.000 0.411 79 S N 0.017 115.797 115.700 0.133 0.000 2.383 79 S HA -0.055 4.418 4.470 0.005 0.000 0.227 79 S C 1.964 176.617 174.600 0.088 0.000 1.026 79 S CA 0.968 59.254 58.200 0.144 0.000 0.981 79 S CB -0.124 63.139 63.200 0.105 0.000 0.818 79 S HN 0.475 nan 8.310 nan 0.000 0.472 80 R N 0.293 120.804 120.500 0.019 0.000 2.127 80 R HA 0.148 4.491 4.340 0.005 0.000 0.217 80 R C 2.204 178.435 176.300 -0.114 0.000 1.074 80 R CA 0.452 56.532 56.100 -0.033 0.000 0.991 80 R CB -0.400 29.877 30.300 -0.039 0.000 0.895 80 R HN 0.260 nan 8.270 nan 0.000 0.450 81 L N -0.039 121.075 121.223 -0.183 0.000 2.083 81 L HA -0.067 4.276 4.340 0.005 0.000 0.209 81 L C 1.181 177.746 176.870 -0.509 0.000 1.083 81 L CA 1.856 56.444 54.840 -0.419 0.000 0.752 81 L CB -0.143 41.537 42.059 -0.632 0.000 0.899 81 L HN -0.008 nan 8.230 nan 0.000 0.433 82 F N -0.767 119.152 119.950 -0.051 0.000 2.704 82 F HA 0.247 4.778 4.527 0.006 0.000 0.304 82 F C 0.790 176.574 175.800 -0.027 0.000 1.094 82 F CA -0.092 57.892 58.000 -0.028 0.000 1.275 82 F CB -0.144 38.910 39.000 0.090 0.000 1.073 82 F HN 0.083 nan 8.300 nan 0.000 0.586 83 D N 0.667 121.134 120.400 0.111 0.000 2.739 83 D HA -0.185 4.458 4.640 0.005 0.000 0.240 83 D C 0.767 177.140 176.300 0.122 0.000 1.114 83 D CA 0.341 54.379 54.000 0.063 0.000 0.695 83 D CB -1.221 39.564 40.800 -0.025 0.000 1.078 83 D HN 0.301 nan 8.370 nan 0.000 0.434 84 L N -0.387 120.948 121.223 0.187 0.000 2.313 84 L HA -0.029 4.314 4.340 0.005 0.000 0.214 84 L C 2.053 179.033 176.870 0.184 0.000 1.119 84 L CA 0.684 55.668 54.840 0.240 0.000 0.809 84 L CB -0.082 42.141 42.059 0.273 0.000 0.933 84 L HN 0.043 nan 8.230 nan 0.000 0.449 85 Q N -0.763 119.111 119.800 0.124 0.000 2.320 85 Q HA 0.059 4.401 4.340 0.005 0.000 0.201 85 Q C 0.422 176.455 176.000 0.055 0.000 0.910 85 Q CA 0.004 55.862 55.803 0.091 0.000 0.946 85 Q CB -0.005 28.780 28.738 0.079 0.000 1.062 85 Q HN 0.405 nan 8.270 nan 0.000 0.503 86 C N 1.711 121.033 119.300 0.037 0.000 2.653 86 C HA 0.221 4.684 4.460 0.005 0.000 0.421 86 C C 0.429 175.351 174.990 -0.113 0.000 1.334 86 C CA -0.645 58.341 59.018 -0.053 0.000 1.885 86 C CB -0.332 27.353 27.740 -0.091 0.000 2.645 86 C HN 0.366 nan 8.230 nan 0.000 0.601 87 N N 7.018 125.599 118.700 -0.199 0.000 2.645 87 N HA 0.283 5.026 4.740 0.005 0.000 0.233 87 N C -1.137 174.159 175.510 -0.357 0.000 1.058 87 N CA -2.035 50.886 53.050 -0.215 0.000 0.942 87 N CB 1.154 39.542 38.487 -0.165 0.000 1.210 87 N HN 0.562 nan 8.380 nan 0.000 0.512 88 P HA -0.163 nan 4.420 nan 0.000 0.216 88 P C 0.781 177.878 177.300 -0.339 0.000 1.150 88 P CA 1.223 64.100 63.100 -0.371 0.000 0.837 88 P CB 0.663 32.216 31.700 -0.246 0.000 0.786 89 Q N -0.249 119.405 119.800 -0.243 0.000 2.084 89 Q HA -0.068 4.275 4.340 0.005 0.000 0.202 89 Q C 2.403 178.258 176.000 -0.241 0.000 0.978 89 Q CA 1.237 56.920 55.803 -0.199 0.000 0.844 89 Q CB -1.042 27.618 28.738 -0.130 0.000 0.898 89 Q HN 0.268 nan 8.270 nan 0.000 0.426 90 I N -0.835 119.563 120.570 -0.288 0.000 2.226 90 I HA -0.258 3.915 4.170 0.005 0.000 0.245 90 I C 1.905 177.700 176.117 -0.537 0.000 1.100 90 I CA 0.718 61.829 61.300 -0.315 0.000 1.374 90 I CB -0.114 37.719 38.000 -0.278 0.000 1.057 90 I HN 0.053 nan 8.210 nan 0.000 0.413 91 V N 1.164 120.589 119.914 -0.815 0.000 2.270 91 V HA -0.263 3.860 4.120 0.005 0.000 0.245 91 V C 2.013 177.741 176.094 -0.611 0.000 1.043 91 V CA 2.000 63.669 62.300 -1.053 0.000 1.014 91 V CB -0.698 30.362 31.823 -1.272 0.000 0.645 91 V HN 0.455 nan 8.190 nan 0.000 0.447 92 N N 0.718 119.132 118.700 -0.477 0.000 2.396 92 N HA -0.073 4.670 4.740 0.005 0.000 0.180 92 N C 1.777 177.148 175.510 -0.231 0.000 1.028 92 N CA 1.284 54.125 53.050 -0.348 0.000 0.893 92 N CB -0.616 37.703 38.487 -0.279 0.000 0.967 92 N HN 0.515 nan 8.380 nan 0.000 0.440 93 G N 0.699 109.376 108.800 -0.204 0.000 2.421 93 G HA2 -0.165 3.797 3.960 0.005 0.000 0.216 93 G HA3 -0.165 3.797 3.960 0.005 0.000 0.216 93 G C 1.513 176.376 174.900 -0.061 0.000 1.171 93 G CA 0.985 46.017 45.100 -0.112 0.000 0.775 93 G HN 0.424 nan 8.290 nan 0.000 0.543 94 A N -0.099 122.681 122.820 -0.067 0.000 2.119 94 A HA 0.339 4.662 4.320 0.005 0.000 0.217 94 A C 2.208 179.857 177.584 0.109 0.000 1.153 94 A CA 0.523 52.603 52.037 0.073 0.000 0.692 94 A CB -0.163 18.970 19.000 0.220 0.000 0.799 94 A HN 0.358 nan 8.150 nan 0.000 0.458 95 L N -1.652 119.532 121.223 -0.065 0.000 2.509 95 L HA 0.177 4.520 4.340 0.005 0.000 0.222 95 L C 1.990 178.851 176.870 -0.014 0.000 1.123 95 L CA 0.357 55.107 54.840 -0.151 0.000 0.856 95 L CB -0.704 41.071 42.059 -0.473 0.000 0.985 95 L HN 0.569 nan 8.230 nan 0.000 0.456 96 G N 1.319 110.124 108.800 0.008 0.000 2.665 96 G HA2 -0.473 3.490 3.960 0.005 0.000 0.326 96 G HA3 -0.473 3.490 3.960 0.005 0.000 0.326 96 G C 1.054 175.976 174.900 0.036 0.000 1.231 96 G CA 0.942 46.072 45.100 0.051 0.000 0.992 96 G HN 0.363 nan 8.290 nan 0.000 0.549 97 R N 0.036 120.613 120.500 0.129 0.000 2.115 97 R HA 0.106 4.448 4.340 0.005 0.000 0.226 97 R C 2.730 179.122 176.300 0.153 0.000 1.100 97 R CA 1.788 57.985 56.100 0.162 0.000 0.980 97 R CB -0.359 30.089 30.300 0.246 0.000 0.875 97 R HN 0.517 nan 8.270 nan 0.000 0.445 98 L N 0.292 121.561 121.223 0.076 0.000 2.131 98 L HA 0.015 4.358 4.340 0.005 0.000 0.210 98 L C 1.920 178.554 176.870 -0.393 0.000 1.092 98 L CA 2.223 56.893 54.840 -0.285 0.000 0.759 98 L CB -0.785 40.906 42.059 -0.613 0.000 0.903 98 L HN 0.259 nan 8.230 nan 0.000 0.435 99 G N -1.822 106.738 108.800 -0.400 0.000 2.623 99 G HA2 0.013 3.976 3.960 0.005 0.000 0.214 99 G HA3 0.013 3.976 3.960 0.005 0.000 0.214 99 G C 1.572 176.389 174.900 -0.137 0.000 1.138 99 G CA 0.484 45.302 45.100 -0.469 0.000 0.794 99 G HN 0.581 nan 8.290 nan 0.000 0.535 100 A N 1.337 124.119 122.820 -0.063 0.000 1.940 100 A HA 0.200 4.523 4.320 0.005 0.000 0.219 100 A C 2.754 180.345 177.584 0.011 0.000 1.176 100 A CA 2.219 54.249 52.037 -0.012 0.000 0.631 100 A CB -0.636 18.378 19.000 0.023 0.000 0.814 100 A HN 0.647 nan 8.150 nan 0.000 0.446 101 A N 0.132 122.974 122.820 0.037 0.000 1.873 101 A HA 0.005 4.328 4.320 0.005 0.000 0.215 101 A C 1.454 179.036 177.584 -0.003 0.000 1.186 101 A CA 1.316 53.375 52.037 0.037 0.000 0.616 101 A CB -0.170 18.871 19.000 0.068 0.000 0.823 101 A HN 0.671 nan 8.150 nan 0.000 0.442 102 R N -1.500 118.983 120.500 -0.027 0.000 2.734 102 R HA 0.317 4.660 4.340 0.005 0.000 0.268 102 R C -2.677 173.559 176.300 -0.106 0.000 1.785 102 R CA -1.389 54.642 56.100 -0.114 0.000 1.461 102 R CB 0.557 30.716 30.300 -0.236 0.000 1.308 102 R HN 0.084 nan 8.270 nan 0.000 0.586 103 P HA -0.115 nan 4.420 nan 0.000 0.222 103 P C 0.927 178.119 177.300 -0.180 0.000 1.147 103 P CA 1.297 64.344 63.100 -0.088 0.000 0.790 103 P CB 0.237 31.884 31.700 -0.089 0.000 0.780 104 G N -0.215 108.455 108.800 -0.215 0.000 3.124 104 G HA2 0.080 4.043 3.960 0.005 0.000 0.212 104 G HA3 0.080 4.043 3.960 0.005 0.000 0.212 104 G C 0.528 175.131 174.900 -0.495 0.000 1.181 104 G CA -0.303 44.610 45.100 -0.312 0.000 0.803 104 G HN 0.214 nan 8.290 nan 0.000 0.529 105 L N 1.545 122.446 121.223 -0.536 0.000 2.410 105 L HA 0.293 4.635 4.340 0.005 0.000 0.273 105 L C 0.393 176.968 176.870 -0.491 0.000 1.144 105 L CA -0.184 54.213 54.840 -0.738 0.000 0.863 105 L CB 0.587 42.018 42.059 -1.047 0.000 1.140 105 L HN 0.127 nan 8.230 nan 0.000 0.463 106 R N 3.043 123.267 120.500 -0.460 0.000 2.893 106 R HA 0.492 4.834 4.340 0.005 0.000 0.245 106 R C -0.834 175.366 176.300 -0.166 0.000 1.192 106 R CA -1.138 54.791 56.100 -0.286 0.000 1.077 106 R CB 1.289 31.250 30.300 -0.565 0.000 1.253 106 R HN 0.380 nan 8.270 nan 0.000 0.505 107 L N 3.650 124.764 121.223 -0.182 0.000 2.282 107 L HA 0.332 4.675 4.340 0.005 0.000 0.287 107 L C -2.192 174.500 176.870 -0.297 0.000 1.075 107 L CA -1.568 53.079 54.840 -0.322 0.000 0.839 107 L CB 0.928 42.706 42.059 -0.468 0.000 1.219 107 L HN 0.241 nan 8.230 nan 0.000 0.434 108 P HA 0.188 nan 4.420 nan 0.000 0.269 108 P C 0.045 177.139 177.300 -0.344 0.000 1.252 108 P CA -0.031 62.812 63.100 -0.429 0.000 0.780 108 P CB 1.004 32.208 31.700 -0.827 0.000 0.829 109 G N 2.307 110.928 108.800 -0.299 0.000 3.022 109 G HA2 0.566 4.529 3.960 0.005 0.000 0.157 109 G HA3 0.566 4.529 3.960 0.005 0.000 0.157 109 G C -0.341 174.402 174.900 -0.262 0.000 1.468 109 G CA 0.005 44.942 45.100 -0.271 0.000 1.058 109 G HN 0.710 nan 8.290 nan 0.000 0.581 110 C N -3.989 115.168 119.300 -0.238 0.000 3.284 110 C HA 0.661 5.124 4.460 0.005 0.000 0.348 110 C C 0.838 175.729 174.990 -0.165 0.000 1.448 110 C CA -0.138 58.754 59.018 -0.209 0.000 1.223 110 C CB 1.019 28.637 27.740 -0.202 0.000 1.588 110 C HN 0.541 nan 8.230 nan 0.000 0.451 111 V N 0.568 120.402 119.914 -0.133 0.000 3.212 111 V HA 0.260 4.382 4.120 0.005 0.000 0.244 111 V C 0.117 176.187 176.094 -0.041 0.000 1.151 111 V CA 1.952 64.204 62.300 -0.080 0.000 1.119 111 V CB 0.061 31.848 31.823 -0.060 0.000 0.838 111 V HN 0.956 nan 8.190 nan 0.000 0.470 112 D N -1.378 118.990 120.400 -0.053 0.000 2.863 112 D HA 0.575 5.218 4.640 0.005 0.000 0.245 112 D C 0.717 177.033 176.300 0.026 0.000 1.211 112 D CA 0.334 54.344 54.000 0.017 0.000 0.888 112 D CB 2.060 42.886 40.800 0.043 0.000 1.483 112 D HN 0.045 nan 8.370 nan 0.000 0.533 113 A N 3.345 126.232 122.820 0.112 0.000 1.902 113 A HA -0.116 4.207 4.320 0.005 0.000 0.217 113 A C 1.816 179.583 177.584 0.305 0.000 1.181 113 A CA 1.134 53.271 52.037 0.167 0.000 0.623 113 A CB -0.769 18.406 19.000 0.291 0.000 0.818 113 A HN 0.671 nan 8.150 nan 0.000 0.443 114 F N 0.908 120.947 119.950 0.148 0.000 2.113 114 F HA -0.111 4.429 4.527 0.020 0.000 0.297 114 F C 2.112 177.976 175.800 0.107 0.000 1.103 114 F CA 1.929 60.008 58.000 0.132 0.000 1.248 114 F CB -0.578 38.497 39.000 0.126 0.000 0.999 114 F HN 0.459 nan 8.300 nan 0.000 0.475 115 E N -0.125 119.941 120.200 -0.224 0.000 2.049 115 E HA -0.373 3.980 4.350 0.005 0.000 0.198 115 E C 2.254 178.579 176.600 -0.459 0.000 1.007 115 E CA 1.704 57.737 56.400 -0.613 0.000 0.809 115 E CB -0.379 28.858 29.700 -0.770 0.000 0.749 115 E HN 0.442 nan 8.360 nan 0.000 0.450 116 Q N 0.147 119.818 119.800 -0.215 0.000 2.152 116 Q HA -0.130 4.212 4.340 0.005 0.000 0.206 116 Q C 1.934 177.977 176.000 0.071 0.000 0.985 116 Q CA 2.058 57.821 55.803 -0.067 0.000 0.863 116 Q CB -0.948 27.746 28.738 -0.072 0.000 0.904 116 Q HN 0.428 nan 8.270 nan 0.000 0.422 117 G N -0.687 108.156 108.800 0.072 0.000 2.459 117 G HA2 -0.250 3.713 3.960 0.005 0.000 0.217 117 G HA3 -0.250 3.713 3.960 0.005 0.000 0.217 117 G C 1.460 176.268 174.900 -0.153 0.000 1.183 117 G CA 1.279 46.272 45.100 -0.178 0.000 0.776 117 G HN 0.326 nan 8.290 nan 0.000 0.552 118 V N 1.049 120.831 119.914 -0.220 0.000 2.324 118 V HA -0.253 3.870 4.120 0.005 0.000 0.250 118 V C 2.952 179.067 176.094 0.035 0.000 1.060 118 V CA 2.233 64.485 62.300 -0.080 0.000 1.042 118 V CB -0.568 31.255 31.823 -0.001 0.000 0.650 118 V HN 0.347 nan 8.190 nan 0.000 0.450 119 R N 0.423 120.945 120.500 0.037 0.000 2.070 119 R HA -0.120 4.223 4.340 0.005 0.000 0.233 119 R C 2.516 178.882 176.300 0.110 0.000 1.137 119 R CA 1.556 57.702 56.100 0.077 0.000 0.945 119 R CB -0.832 29.493 30.300 0.042 0.000 0.845 119 R HN 0.524 nan 8.270 nan 0.000 0.430 120 A N 1.586 124.488 122.820 0.136 0.000 1.986 120 A HA -0.164 4.159 4.320 0.005 0.000 0.220 120 A C 2.108 179.785 177.584 0.156 0.000 1.171 120 A CA 1.308 53.467 52.037 0.203 0.000 0.640 120 A CB -0.374 18.759 19.000 0.221 0.000 0.811 120 A HN 0.110 nan 8.150 nan 0.000 0.451 121 I N -0.300 120.320 120.570 0.084 0.000 2.188 121 I HA -0.142 4.030 4.170 0.005 0.000 0.237 121 I C 2.440 178.600 176.117 0.072 0.000 1.073 121 I CA 1.009 62.354 61.300 0.075 0.000 1.359 121 I CB -1.571 36.457 38.000 0.047 0.000 1.083 121 I HN 0.266 nan 8.210 nan 0.000 0.412 122 L N 0.754 122.015 121.223 0.063 0.000 2.261 122 L HA -0.144 4.199 4.340 0.005 0.000 0.216 122 L C 2.229 179.125 176.870 0.044 0.000 1.114 122 L CA 1.225 56.097 54.840 0.052 0.000 0.777 122 L CB -0.978 41.118 42.059 0.061 0.000 0.910 122 L HN 0.346 nan 8.230 nan 0.000 0.440 123 G N -1.128 107.708 108.800 0.061 0.000 2.985 123 G HA2 -0.015 3.947 3.960 0.005 0.000 0.209 123 G HA3 -0.015 3.947 3.960 0.005 0.000 0.209 123 G C 0.586 175.494 174.900 0.013 0.000 1.165 123 G CA -0.333 44.790 45.100 0.039 0.000 0.776 123 G HN 0.323 nan 8.290 nan 0.000 0.541 124 Q N -1.068 118.747 119.800 0.025 0.000 2.313 124 Q HA 0.330 4.673 4.340 0.005 0.000 0.266 124 Q C 0.671 176.619 176.000 -0.086 0.000 0.989 124 Q CA -0.199 55.587 55.803 -0.029 0.000 0.890 124 Q CB 0.855 29.602 28.738 0.016 0.000 1.200 124 Q HN 0.281 nan 8.270 nan 0.000 0.396 125 C N 1.036 120.237 119.300 -0.165 0.000 4.400 125 C HA -0.145 4.318 4.460 0.005 0.000 0.275 125 C C 0.420 175.335 174.990 -0.125 0.000 1.391 125 C CA 0.447 59.371 59.018 -0.157 0.000 1.816 125 C CB -3.038 24.634 27.740 -0.114 0.000 1.404 125 C HN 0.717 nan 8.230 nan 0.000 0.754 126 V N -2.052 117.796 119.914 -0.110 0.000 3.049 126 V HA 0.880 5.003 4.120 0.005 0.000 0.309 126 V C 0.300 176.344 176.094 -0.083 0.000 1.148 126 V CA 0.088 62.337 62.300 -0.084 0.000 0.990 126 V CB 1.688 33.478 31.823 -0.055 0.000 1.039 126 V HN 0.873 nan 8.190 nan 0.000 0.430 127 S N 1.646 117.302 115.700 -0.073 0.000 2.558 127 S HA 0.145 4.617 4.470 0.005 0.000 0.291 127 S C 1.238 175.797 174.600 -0.067 0.000 1.306 127 S CA 0.194 58.352 58.200 -0.070 0.000 1.056 127 S CB 1.064 64.230 63.200 -0.057 0.000 0.836 127 S HN 1.265 nan 8.310 nan 0.000 0.504 128 V N 2.971 122.836 119.914 -0.082 0.000 2.313 128 V HA -0.344 3.779 4.120 0.005 0.000 0.253 128 V C 2.893 178.945 176.094 -0.068 0.000 1.070 128 V CA 2.657 64.903 62.300 -0.091 0.000 1.057 128 V CB -1.838 29.907 31.823 -0.129 0.000 0.653 128 V HN 1.068 nan 8.190 nan 0.000 0.450 129 A N -1.249 121.536 122.820 -0.058 0.000 1.873 129 A HA -0.205 4.118 4.320 0.005 0.000 0.215 129 A C 2.206 179.773 177.584 -0.029 0.000 1.186 129 A CA 2.072 54.084 52.037 -0.041 0.000 0.616 129 A CB -0.467 18.512 19.000 -0.035 0.000 0.823 129 A HN 0.404 nan 8.150 nan 0.000 0.442 130 M N -0.263 119.318 119.600 -0.031 0.000 2.086 130 M HA -0.117 4.366 4.480 0.005 0.000 0.261 130 M C 2.536 178.828 176.300 -0.014 0.000 1.067 130 M CA 1.563 56.850 55.300 -0.023 0.000 1.116 130 M CB -1.604 30.978 32.600 -0.029 0.000 1.348 130 M HN 0.487 nan 8.290 nan 0.000 0.407 131 A N 0.145 122.955 122.820 -0.016 0.000 1.917 131 A HA -0.128 4.195 4.320 0.005 0.000 0.219 131 A C 2.418 180.011 177.584 0.015 0.000 1.182 131 A CA 2.525 54.563 52.037 0.002 0.000 0.633 131 A CB -1.026 17.973 19.000 -0.000 0.000 0.819 131 A HN 0.512 nan 8.150 nan 0.000 0.448 132 A N -0.287 122.535 122.820 0.004 0.000 1.877 132 A HA -0.155 4.168 4.320 0.005 0.000 0.216 132 A C 2.070 179.666 177.584 0.021 0.000 1.186 132 A CA 1.904 53.950 52.037 0.016 0.000 0.620 132 A CB -0.347 18.652 19.000 -0.002 0.000 0.822 132 A HN 0.402 nan 8.150 nan 0.000 0.443 133 K N -0.411 119.994 120.400 0.008 0.000 2.057 133 K HA -0.071 4.252 4.320 0.005 0.000 0.206 133 K C 1.843 178.451 176.600 0.012 0.000 1.050 133 K CA 0.999 57.291 56.287 0.007 0.000 0.935 133 K CB -1.165 31.334 32.500 -0.001 0.000 0.715 133 K HN 0.413 nan 8.250 nan 0.000 0.439 134 L N 1.937 123.168 121.223 0.014 0.000 1.989 134 L HA -0.157 4.186 4.340 0.005 0.000 0.211 134 L C 1.879 178.767 176.870 0.030 0.000 1.071 134 L CA 2.101 56.952 54.840 0.019 0.000 0.749 134 L CB -1.337 40.733 42.059 0.019 0.000 0.890 134 L HN 0.200 nan 8.230 nan 0.000 0.431 135 T N -0.098 114.484 114.554 0.047 0.000 2.849 135 T HA -0.138 4.214 4.350 0.005 0.000 0.270 135 T C 1.877 176.609 174.700 0.052 0.000 1.066 135 T CA 1.105 63.249 62.100 0.072 0.000 1.130 135 T CB -0.545 68.407 68.868 0.139 0.000 0.864 135 T HN 0.521 nan 8.240 nan 0.000 0.481 136 A N 1.873 124.718 122.820 0.041 0.000 1.898 136 A HA -0.051 4.272 4.320 0.005 0.000 0.216 136 A C 2.428 180.015 177.584 0.005 0.000 1.181 136 A CA 1.067 53.120 52.037 0.028 0.000 0.620 136 A CB -0.429 18.584 19.000 0.021 0.000 0.819 136 A HN 0.367 nan 8.150 nan 0.000 0.442 137 R N -0.585 119.917 120.500 0.003 0.000 2.096 137 R HA -0.077 4.266 4.340 0.005 0.000 0.235 137 R C 2.055 178.346 176.300 -0.014 0.000 1.127 137 R CA 1.427 57.521 56.100 -0.010 0.000 0.968 137 R CB -0.520 29.778 30.300 -0.004 0.000 0.861 137 R HN 0.411 nan 8.270 nan 0.000 0.440 138 V N 0.989 120.909 119.914 0.010 0.000 2.261 138 V HA -0.258 3.865 4.120 0.005 0.000 0.246 138 V C 2.488 178.588 176.094 0.011 0.000 1.047 138 V CA 2.035 64.366 62.300 0.052 0.000 1.015 138 V CB -0.834 31.009 31.823 0.033 0.000 0.642 138 V HN 0.397 nan 8.190 nan 0.000 0.446 139 A N -0.762 122.016 122.820 -0.070 0.000 1.865 139 A HA -0.341 3.981 4.320 0.005 0.000 0.217 139 A C 2.280 179.834 177.584 -0.050 0.000 1.191 139 A CA 2.296 54.269 52.037 -0.107 0.000 0.623 139 A CB -0.741 18.212 19.000 -0.079 0.000 0.826 139 A HN 0.591 nan 8.150 nan 0.000 0.444 140 Q N -1.174 118.601 119.800 -0.041 0.000 2.152 140 Q HA -0.224 4.119 4.340 0.005 0.000 0.206 140 Q C 1.952 177.893 176.000 -0.098 0.000 0.985 140 Q CA 1.890 57.663 55.803 -0.049 0.000 0.863 140 Q CB -0.197 28.515 28.738 -0.043 0.000 0.904 140 Q HN 0.565 nan 8.270 nan 0.000 0.422 141 L N -0.899 120.226 121.223 -0.164 0.000 2.068 141 L HA -0.079 4.264 4.340 0.005 0.000 0.204 141 L C 1.189 177.779 176.870 -0.466 0.000 1.076 141 L CA 1.710 56.332 54.840 -0.363 0.000 0.753 141 L CB -0.257 41.481 42.059 -0.533 0.000 0.910 141 L HN 0.216 nan 8.230 nan 0.000 0.439 142 Y N -0.665 119.605 120.300 -0.051 0.000 2.444 142 Y HA 0.445 4.999 4.550 0.008 0.000 0.249 142 Y C 1.530 177.403 175.900 -0.046 0.000 1.134 142 Y CA -0.283 57.790 58.100 -0.045 0.000 1.261 142 Y CB -0.639 37.790 38.460 -0.052 0.000 1.143 142 Y HN 0.112 nan 8.280 nan 0.000 0.523 143 G N 1.289 110.115 108.800 0.044 0.000 2.554 143 G HA2 0.121 4.084 3.960 0.005 0.000 0.238 143 G HA3 0.121 4.084 3.960 0.005 0.000 0.238 143 G C -0.506 174.425 174.900 0.052 0.000 1.259 143 G CA -0.376 44.743 45.100 0.032 0.000 0.843 143 G HN 0.269 nan 8.290 nan 0.000 0.582 144 E N 1.500 121.745 120.200 0.073 0.000 2.134 144 E HA 0.235 4.588 4.350 0.005 0.000 0.278 144 E C 0.258 176.908 176.600 0.083 0.000 0.959 144 E CA -0.694 55.749 56.400 0.072 0.000 0.783 144 E CB 0.798 30.546 29.700 0.079 0.000 1.095 144 E HN 0.403 nan 8.360 nan 0.000 0.399 145 R N 3.195 123.738 120.500 0.071 0.000 2.679 145 R HA 0.258 4.601 4.340 0.005 0.000 0.269 145 R C 0.093 176.455 176.300 0.104 0.000 1.076 145 R CA -0.304 55.849 56.100 0.089 0.000 1.160 145 R CB 0.580 30.919 30.300 0.067 0.000 1.054 145 R HN 0.547 nan 8.270 nan 0.000 0.507 146 L N 1.922 123.232 121.223 0.144 0.000 2.305 146 L HA 0.051 4.393 4.340 0.005 0.000 0.281 146 L C 1.277 178.212 176.870 0.109 0.000 1.085 146 L CA -0.167 54.768 54.840 0.159 0.000 0.813 146 L CB 1.090 43.309 42.059 0.267 0.000 1.157 146 L HN 0.594 nan 8.230 nan 0.000 0.436 147 D N 1.487 121.929 120.400 0.070 0.000 2.218 147 D HA -0.157 4.486 4.640 0.005 0.000 0.204 147 D C 0.831 177.114 176.300 -0.028 0.000 0.976 147 D CA 1.536 55.549 54.000 0.022 0.000 0.853 147 D CB 0.367 41.175 40.800 0.013 0.000 0.939 147 D HN 0.690 nan 8.370 nan 0.000 0.481 148 D N -1.669 118.691 120.400 -0.066 0.000 2.500 148 D HA -0.027 4.616 4.640 0.005 0.000 0.217 148 D C -0.199 175.726 176.300 -0.626 0.000 1.159 148 D CA -0.246 53.575 54.000 -0.299 0.000 0.828 148 D CB -0.468 40.127 40.800 -0.342 0.000 1.039 148 D HN 0.009 nan 8.370 nan 0.000 0.512 149 F N 0.488 120.494 119.950 0.093 0.000 2.710 149 F HA 0.377 4.906 4.527 0.004 0.000 0.345 149 F C -1.894 173.990 175.800 0.140 0.000 1.362 149 F CA -2.095 55.991 58.000 0.144 0.000 1.175 149 F CB 2.001 41.136 39.000 0.225 0.000 1.561 149 F HN -0.277 nan 8.300 nan 0.000 0.593 150 P HA -0.252 nan 4.420 nan 0.000 0.218 150 P C 1.689 179.050 177.300 0.101 0.000 1.154 150 P CA 1.428 64.593 63.100 0.108 0.000 0.872 150 P CB 0.416 32.149 31.700 0.054 0.000 0.790 151 E N -1.943 118.312 120.200 0.091 0.000 2.401 151 E HA -0.119 4.234 4.350 0.005 0.000 0.199 151 E C -0.145 176.361 176.600 -0.157 0.000 1.023 151 E CA 0.692 57.061 56.400 -0.052 0.000 0.859 151 E CB -0.517 29.117 29.700 -0.109 0.000 0.780 151 E HN 0.265 nan 8.360 nan 0.000 0.523 152 Y N -0.499 119.866 120.300 0.108 0.000 2.409 152 Y HA 0.443 4.996 4.550 0.005 0.000 0.339 152 Y C 0.099 176.047 175.900 0.080 0.000 1.033 152 Y CA -1.097 57.052 58.100 0.081 0.000 1.094 152 Y CB 1.426 39.930 38.460 0.074 0.000 1.210 152 Y HN -0.101 nan 8.280 nan 0.000 0.456 153 I N 2.019 122.751 120.570 0.270 0.000 2.608 153 I HA 0.503 4.676 4.170 0.005 0.000 0.295 153 I C -1.150 175.076 176.117 0.181 0.000 1.049 153 I CA -0.663 60.743 61.300 0.178 0.000 1.063 153 I CB 1.221 39.285 38.000 0.107 0.000 1.248 153 I HN 0.586 nan 8.210 nan 0.000 0.424 154 C N 6.079 125.472 119.300 0.154 0.000 2.593 154 C HA 0.242 4.705 4.460 0.005 0.000 0.409 154 C C 0.364 175.471 174.990 0.195 0.000 1.304 154 C CA -0.289 58.831 59.018 0.170 0.000 2.007 154 C CB -0.272 27.558 27.740 0.150 0.000 2.614 154 C HN 0.640 nan 8.230 nan 0.000 0.585 155 F N 5.119 125.121 119.950 0.086 0.000 2.629 155 F HA 0.160 4.687 4.527 0.001 0.000 0.377 155 F C -1.578 174.294 175.800 0.121 0.000 1.101 155 F CA -0.920 57.132 58.000 0.086 0.000 1.301 155 F CB 0.228 39.264 39.000 0.061 0.000 1.062 155 F HN 0.475 nan 8.300 nan 0.000 0.583 156 P HA 0.022 nan 4.420 nan 0.000 0.264 156 P C -0.614 176.815 177.300 0.214 0.000 1.183 156 P CA 0.015 63.097 63.100 -0.031 0.000 0.763 156 P CB 0.233 31.843 31.700 -0.150 0.000 0.807 157 T N 1.444 116.125 114.554 0.212 0.000 2.788 157 T HA 0.208 4.560 4.350 0.005 0.000 0.287 157 T C -1.762 173.057 174.700 0.198 0.000 1.007 157 T CA -1.558 60.684 62.100 0.237 0.000 1.005 157 T CB -0.118 68.822 68.868 0.119 0.000 1.012 157 T HN 0.163 nan 8.240 nan 0.000 0.530 158 P HA -0.096 nan 4.420 nan 0.000 0.217 158 P C 1.819 179.025 177.300 -0.157 0.000 1.150 158 P CA 1.113 63.961 63.100 -0.419 0.000 0.832 158 P CB 0.019 31.378 31.700 -0.569 0.000 0.787 159 Q N -0.198 119.556 119.800 -0.076 0.000 1.948 159 Q HA -0.160 4.182 4.340 0.005 0.000 0.205 159 Q C 2.256 178.245 176.000 -0.019 0.000 0.992 159 Q CA 1.465 57.245 55.803 -0.038 0.000 0.849 159 Q CB -0.565 28.167 28.738 -0.010 0.000 0.918 159 Q HN 0.267 nan 8.270 nan 0.000 0.421 160 R N 0.147 120.656 120.500 0.016 0.000 2.328 160 R HA -0.023 4.320 4.340 0.005 0.000 0.207 160 R C 1.924 178.181 176.300 -0.072 0.000 1.056 160 R CA 0.352 56.472 56.100 0.032 0.000 1.016 160 R CB 0.055 30.420 30.300 0.108 0.000 0.872 160 R HN 0.244 nan 8.270 nan 0.000 0.471 161 L N -0.842 120.325 121.223 -0.094 0.000 2.388 161 L HA 0.185 4.528 4.340 0.005 0.000 0.209 161 L C 1.824 178.608 176.870 -0.143 0.000 1.061 161 L CA 0.947 55.667 54.840 -0.200 0.000 0.834 161 L CB -0.443 41.625 42.059 0.015 0.000 1.029 161 L HN 0.034 nan 8.230 nan 0.000 0.473 162 A N -0.613 122.162 122.820 -0.075 0.000 2.206 162 A HA 0.172 4.494 4.320 0.005 0.000 0.211 162 A C 1.851 179.405 177.584 -0.050 0.000 1.158 162 A CA 1.038 53.044 52.037 -0.052 0.000 0.761 162 A CB -0.365 18.603 19.000 -0.054 0.000 0.801 162 A HN 0.370 nan 8.150 nan 0.000 0.473 163 A N -0.895 121.888 122.820 -0.062 0.000 2.387 163 A HA 0.668 4.991 4.320 0.005 0.000 0.234 163 A C 1.114 178.676 177.584 -0.037 0.000 1.253 163 A CA 0.504 52.522 52.037 -0.032 0.000 0.894 163 A CB -0.510 18.487 19.000 -0.005 0.000 0.963 163 A HN 0.762 nan 8.150 nan 0.000 0.508 164 A N 0.389 123.131 122.820 -0.130 0.000 2.407 164 A HA 0.432 4.755 4.320 0.005 0.000 0.248 164 A C -0.217 177.354 177.584 -0.022 0.000 1.082 164 A CA -0.124 51.820 52.037 -0.155 0.000 0.785 164 A CB 0.024 18.706 19.000 -0.530 0.000 1.020 164 A HN 0.339 nan 8.150 nan 0.000 0.489 165 D N 1.981 122.422 120.400 0.068 0.000 2.325 165 D HA 0.356 4.999 4.640 0.005 0.000 0.251 165 D C -1.788 174.543 176.300 0.052 0.000 1.196 165 D CA -1.692 52.343 54.000 0.058 0.000 0.866 165 D CB 0.997 41.841 40.800 0.073 0.000 1.101 165 D HN 0.119 nan 8.370 nan 0.000 0.476 166 P HA -0.163 nan 4.420 nan 0.000 0.222 166 P C 0.800 178.120 177.300 0.033 0.000 1.142 166 P CA 0.923 64.038 63.100 0.024 0.000 0.788 166 P CB 0.302 32.010 31.700 0.014 0.000 0.767 167 Q N -1.036 118.787 119.800 0.038 0.000 2.204 167 Q HA 0.153 4.496 4.340 0.005 0.000 0.198 167 Q C 2.122 178.149 176.000 0.045 0.000 0.946 167 Q CA 1.163 56.986 55.803 0.034 0.000 0.859 167 Q CB -1.001 27.753 28.738 0.026 0.000 0.946 167 Q HN 0.084 nan 8.270 nan 0.000 0.474 168 A N -0.172 122.689 122.820 0.068 0.000 1.930 168 A HA -0.117 4.206 4.320 0.005 0.000 0.217 168 A C 1.832 179.476 177.584 0.101 0.000 1.175 168 A CA 1.018 53.105 52.037 0.082 0.000 0.627 168 A CB -0.543 18.530 19.000 0.122 0.000 0.815 168 A HN 0.363 nan 8.150 nan 0.000 0.443 169 L N 0.018 121.313 121.223 0.120 0.000 1.994 169 L HA -0.166 4.177 4.340 0.005 0.000 0.208 169 L C 2.486 179.393 176.870 0.062 0.000 1.071 169 L CA 2.373 57.278 54.840 0.108 0.000 0.745 169 L CB -0.511 41.593 42.059 0.074 0.000 0.892 169 L HN 0.465 nan 8.230 nan 0.000 0.431 170 K N -0.528 119.898 120.400 0.044 0.000 2.113 170 K HA -0.235 4.088 4.320 0.005 0.000 0.208 170 K C 1.973 178.587 176.600 0.023 0.000 1.047 170 K CA 1.445 57.749 56.287 0.029 0.000 0.928 170 K CB -0.134 32.378 32.500 0.021 0.000 0.716 170 K HN 0.332 nan 8.250 nan 0.000 0.446 171 A N 1.392 124.227 122.820 0.025 0.000 1.933 171 A HA -0.108 4.215 4.320 0.005 0.000 0.218 171 A C 2.028 179.620 177.584 0.013 0.000 1.175 171 A CA 1.225 53.271 52.037 0.016 0.000 0.628 171 A CB -0.545 18.463 19.000 0.014 0.000 0.814 171 A HN 0.350 nan 8.150 nan 0.000 0.444 172 L N -1.388 119.848 121.223 0.021 0.000 2.353 172 L HA 0.046 4.389 4.340 0.005 0.000 0.220 172 L C 1.377 178.254 176.870 0.013 0.000 1.133 172 L CA 0.709 55.559 54.840 0.017 0.000 0.798 172 L CB -0.616 41.462 42.059 0.031 0.000 0.922 172 L HN 0.616 nan 8.230 nan 0.000 0.445 173 G N 0.708 109.516 108.800 0.013 0.000 2.441 173 G HA2 -0.048 3.915 3.960 0.005 0.000 0.139 173 G HA3 -0.048 3.915 3.960 0.005 0.000 0.139 173 G C -0.322 174.583 174.900 0.007 0.000 1.067 173 G CA -0.106 44.998 45.100 0.007 0.000 0.766 173 G HN 0.226 nan 8.290 nan 0.000 0.484 174 M N -2.044 117.562 119.600 0.011 0.000 2.520 174 M HA 0.758 5.241 4.480 0.005 0.000 0.283 174 M C -3.077 173.229 176.300 0.009 0.000 1.237 174 M CA -2.279 53.027 55.300 0.010 0.000 0.885 174 M CB 1.428 34.038 32.600 0.017 0.000 1.727 174 M HN -0.101 nan 8.290 nan 0.000 0.468 175 P HA -0.017 nan 4.420 nan 0.000 0.269 175 P C 0.333 177.640 177.300 0.011 0.000 1.205 175 P CA -0.294 62.809 63.100 0.005 0.000 0.780 175 P CB 0.485 32.187 31.700 0.003 0.000 0.858 176 L N 3.090 124.319 121.223 0.009 0.000 2.044 176 L HA -0.176 4.166 4.340 0.005 0.000 0.205 176 L C 2.171 179.049 176.870 0.014 0.000 1.075 176 L CA 1.829 56.676 54.840 0.012 0.000 0.747 176 L CB -1.009 41.055 42.059 0.008 0.000 0.903 176 L HN 0.313 nan 8.230 nan 0.000 0.435 177 K N -0.806 119.601 120.400 0.012 0.000 2.089 177 K HA -0.303 4.019 4.320 0.005 0.000 0.210 177 K C 2.276 178.892 176.600 0.027 0.000 1.048 177 K CA 2.036 58.332 56.287 0.016 0.000 0.926 177 K CB -0.673 31.835 32.500 0.014 0.000 0.714 177 K HN 0.270 nan 8.250 nan 0.000 0.448 178 R N 1.045 121.561 120.500 0.028 0.000 2.070 178 R HA -0.095 4.248 4.340 0.005 0.000 0.233 178 R C 2.516 178.840 176.300 0.040 0.000 1.137 178 R CA 1.476 57.598 56.100 0.037 0.000 0.945 178 R CB -0.520 29.798 30.300 0.030 0.000 0.845 178 R HN 0.344 nan 8.270 nan 0.000 0.430 179 A N 0.707 123.546 122.820 0.032 0.000 1.997 179 A HA -0.272 4.051 4.320 0.005 0.000 0.221 179 A C 1.884 179.487 177.584 0.032 0.000 1.172 179 A CA 2.065 54.120 52.037 0.030 0.000 0.645 179 A CB -0.500 18.516 19.000 0.027 0.000 0.813 179 A HN 0.568 nan 8.150 nan 0.000 0.454 180 E N -0.780 119.441 120.200 0.034 0.000 2.076 180 E HA 0.070 4.422 4.350 0.005 0.000 0.190 180 E C 2.407 179.055 176.600 0.081 0.000 0.979 180 E CA 0.663 57.086 56.400 0.038 0.000 0.807 180 E CB -0.275 29.434 29.700 0.014 0.000 0.761 180 E HN 0.609 nan 8.360 nan 0.000 0.454 181 A N 1.197 124.073 122.820 0.092 0.000 1.892 181 A HA -0.226 4.096 4.320 0.005 0.000 0.218 181 A C 2.124 179.798 177.584 0.150 0.000 1.188 181 A CA 1.264 53.388 52.037 0.145 0.000 0.631 181 A CB -0.662 18.409 19.000 0.118 0.000 0.822 181 A HN 0.166 nan 8.150 nan 0.000 0.447 182 L N -0.102 121.183 121.223 0.103 0.000 2.012 182 L HA -0.161 4.182 4.340 0.005 0.000 0.210 182 L C 2.401 179.348 176.870 0.128 0.000 1.073 182 L CA 1.732 56.633 54.840 0.101 0.000 0.748 182 L CB -0.441 41.651 42.059 0.054 0.000 0.891 182 L HN 0.460 nan 8.230 nan 0.000 0.431 183 I N -2.021 118.604 120.570 0.092 0.000 2.439 183 I HA -0.276 3.897 4.170 0.005 0.000 0.251 183 I C 2.432 178.621 176.117 0.121 0.000 1.139 183 I CA 0.953 62.297 61.300 0.073 0.000 1.438 183 I CB -0.512 37.508 38.000 0.033 0.000 1.085 183 I HN 0.371 nan 8.210 nan 0.000 0.427 184 H N 1.412 120.496 119.070 0.025 0.000 2.333 184 H HA -0.137 4.422 4.556 0.006 0.000 0.302 184 H C 1.998 177.357 175.328 0.052 0.000 1.075 184 H CA 1.583 57.623 56.048 -0.013 0.000 1.348 184 H CB -0.308 29.421 29.762 -0.055 0.000 1.393 184 H HN 0.144 nan 8.280 nan 0.000 0.509 185 L N 0.451 121.726 121.223 0.087 0.000 1.971 185 L HA -0.177 4.166 4.340 0.005 0.000 0.215 185 L C 2.603 179.558 176.870 0.142 0.000 1.072 185 L CA 2.180 57.115 54.840 0.158 0.000 0.758 185 L CB -1.110 41.091 42.059 0.236 0.000 0.889 185 L HN 0.377 nan 8.230 nan 0.000 0.433 186 A N -0.786 122.153 122.820 0.199 0.000 1.958 186 A HA -0.323 4.000 4.320 0.005 0.000 0.221 186 A C 2.064 179.560 177.584 -0.146 0.000 1.178 186 A CA 2.543 54.572 52.037 -0.012 0.000 0.642 186 A CB -1.087 17.964 19.000 0.085 0.000 0.816 186 A HN 0.708 nan 8.150 nan 0.000 0.453 187 N N -0.608 118.058 118.700 -0.057 0.000 2.250 187 N HA 0.104 4.847 4.740 0.005 0.000 0.181 187 N C 1.961 177.425 175.510 -0.077 0.000 1.017 187 N CA 0.989 54.005 53.050 -0.058 0.000 0.866 187 N CB -0.264 38.228 38.487 0.008 0.000 0.985 187 N HN 0.462 nan 8.380 nan 0.000 0.429 188 A N 1.257 124.015 122.820 -0.104 0.000 1.859 188 A HA -0.160 4.163 4.320 0.005 0.000 0.217 188 A C 2.311 179.890 177.584 -0.008 0.000 1.198 188 A CA 2.038 54.050 52.037 -0.041 0.000 0.629 188 A CB -1.327 17.732 19.000 0.098 0.000 0.830 188 A HN 0.339 nan 8.150 nan 0.000 0.446 189 A N -1.108 121.684 122.820 -0.048 0.000 1.958 189 A HA -0.138 4.185 4.320 0.005 0.000 0.221 189 A C 2.106 179.626 177.584 -0.105 0.000 1.178 189 A CA 1.998 53.978 52.037 -0.095 0.000 0.642 189 A CB -0.566 18.240 19.000 -0.324 0.000 0.816 189 A HN 0.615 nan 8.150 nan 0.000 0.453 190 L N 0.321 121.466 121.223 -0.130 0.000 2.156 190 L HA -0.089 4.254 4.340 0.005 0.000 0.208 190 L C 2.393 179.234 176.870 -0.048 0.000 1.095 190 L CA 2.311 57.092 54.840 -0.099 0.000 0.770 190 L CB -0.623 41.374 42.059 -0.104 0.000 0.914 190 L HN 0.691 nan 8.230 nan 0.000 0.439 191 E N -1.435 118.746 120.200 -0.031 0.000 2.042 191 E HA 0.196 4.549 4.350 0.005 0.000 0.189 191 E C 1.303 177.906 176.600 0.004 0.000 0.974 191 E CA 0.783 57.177 56.400 -0.010 0.000 0.806 191 E CB -0.181 29.517 29.700 -0.003 0.000 0.769 191 E HN 0.293 nan 8.360 nan 0.000 0.451 192 G N 0.466 109.276 108.800 0.017 0.000 2.240 192 G HA2 -0.132 3.831 3.960 0.005 0.000 0.181 192 G HA3 -0.132 3.831 3.960 0.005 0.000 0.181 192 G C 0.697 175.634 174.900 0.062 0.000 1.028 192 G CA 0.176 45.297 45.100 0.035 0.000 0.760 192 G HN 0.190 nan 8.290 nan 0.000 0.508 193 T N 0.241 114.844 114.554 0.082 0.000 3.067 193 T HA 0.220 4.573 4.350 0.005 0.000 0.261 193 T C 0.798 175.621 174.700 0.205 0.000 1.110 193 T CA 0.784 62.965 62.100 0.135 0.000 1.113 193 T CB 0.353 69.302 68.868 0.136 0.000 0.917 193 T HN 0.395 nan 8.240 nan 0.000 0.499 194 L N 3.243 124.578 121.223 0.188 0.000 2.262 194 L HA 0.450 4.793 4.340 0.005 0.000 0.288 194 L C -2.763 174.246 176.870 0.232 0.000 1.035 194 L CA -2.438 52.530 54.840 0.214 0.000 0.820 194 L CB 0.775 42.949 42.059 0.191 0.000 1.204 194 L HN -0.226 nan 8.230 nan 0.000 0.424 195 P HA 0.108 nan 4.420 nan 0.000 0.263 195 P C 0.238 177.748 177.300 0.350 0.000 1.195 195 P CA -0.019 63.187 63.100 0.177 0.000 0.762 195 P CB 0.540 32.208 31.700 -0.054 0.000 0.799 196 M N 0.751 120.479 119.600 0.213 0.000 2.509 196 M HA 0.062 4.545 4.480 0.005 0.000 0.250 196 M C 1.013 177.433 176.300 0.200 0.000 1.132 196 M CA 0.758 56.206 55.300 0.246 0.000 1.080 196 M CB -0.853 31.841 32.600 0.157 0.000 1.408 196 M HN 0.372 nan 8.290 nan 0.000 0.484 197 T N -2.294 112.299 114.554 0.064 0.000 2.888 197 T HA 0.550 4.903 4.350 0.005 0.000 0.288 197 T C -0.150 174.374 174.700 -0.294 0.000 1.063 197 T CA -0.825 61.265 62.100 -0.018 0.000 1.010 197 T CB 2.004 70.849 68.868 -0.040 0.000 1.214 197 T HN 0.107 nan 8.240 nan 0.000 0.533 198 I N 3.589 124.003 120.570 -0.260 0.000 2.581 198 I HA 0.252 4.425 4.170 0.005 0.000 0.285 198 I C -1.664 174.184 176.117 -0.448 0.000 1.129 198 I CA -2.030 59.003 61.300 -0.445 0.000 1.397 198 I CB 0.821 38.728 38.000 -0.154 0.000 1.399 198 I HN 0.576 nan 8.210 nan 0.000 0.537 199 P HA 0.066 nan 4.420 nan 0.000 0.269 199 P C 0.535 177.669 177.300 -0.276 0.000 1.215 199 P CA -0.155 62.678 63.100 -0.444 0.000 0.780 199 P CB 0.724 32.083 31.700 -0.569 0.000 0.898 200 G N 1.246 109.934 108.800 -0.187 0.000 2.453 200 G HA2 -0.169 3.794 3.960 0.005 0.000 0.215 200 G HA3 -0.169 3.794 3.960 0.005 0.000 0.215 200 G C 0.366 175.197 174.900 -0.115 0.000 1.201 200 G CA 0.595 45.618 45.100 -0.128 0.000 0.784 200 G HN 0.558 nan 8.290 nan 0.000 0.545 201 D N 0.341 120.675 120.400 -0.110 0.000 2.479 201 D HA 0.347 4.990 4.640 0.005 0.000 0.218 201 D C 1.496 177.738 176.300 -0.097 0.000 1.131 201 D CA -0.361 53.589 54.000 -0.083 0.000 0.916 201 D CB 1.330 42.096 40.800 -0.057 0.000 1.022 201 D HN -0.044 nan 8.370 nan 0.000 0.515 202 V N 3.872 123.732 119.914 -0.089 0.000 2.270 202 V HA -0.199 3.924 4.120 0.005 0.000 0.245 202 V C 2.412 178.521 176.094 0.025 0.000 1.043 202 V CA 1.923 64.187 62.300 -0.059 0.000 1.014 202 V CB -0.473 31.341 31.823 -0.015 0.000 0.645 202 V HN 0.674 nan 8.190 nan 0.000 0.447 203 E N -0.107 120.104 120.200 0.017 0.000 2.187 203 E HA -0.363 3.990 4.350 0.005 0.000 0.199 203 E C 2.089 178.714 176.600 0.041 0.000 1.004 203 E CA 2.029 58.450 56.400 0.035 0.000 0.813 203 E CB -0.093 29.615 29.700 0.014 0.000 0.736 203 E HN 0.569 nan 8.360 nan 0.000 0.468 204 Q N -0.297 119.515 119.800 0.020 0.000 2.302 204 Q HA 0.161 4.504 4.340 0.005 0.000 0.202 204 Q C 1.706 177.730 176.000 0.041 0.000 0.936 204 Q CA 1.258 57.076 55.803 0.024 0.000 0.886 204 Q CB 0.076 28.816 28.738 0.002 0.000 0.986 204 Q HN 0.399 nan 8.270 nan 0.000 0.487 205 A N -0.508 122.333 122.820 0.034 0.000 2.072 205 A HA -0.024 4.299 4.320 0.005 0.000 0.216 205 A C 1.839 179.544 177.584 0.201 0.000 1.156 205 A CA 0.729 52.807 52.037 0.068 0.000 0.701 205 A CB -0.285 18.660 19.000 -0.092 0.000 0.816 205 A HN 0.344 nan 8.150 nan 0.000 0.458 206 M N -1.031 118.696 119.600 0.212 0.000 2.156 206 M HA -0.099 4.383 4.480 0.005 0.000 0.264 206 M C 2.149 178.518 176.300 0.115 0.000 1.067 206 M CA 1.609 57.024 55.300 0.192 0.000 1.131 206 M CB -0.386 32.310 32.600 0.159 0.000 1.368 206 M HN 0.301 nan 8.290 nan 0.000 0.416 207 K N 0.746 121.206 120.400 0.100 0.000 2.000 207 K HA -0.164 4.159 4.320 0.005 0.000 0.218 207 K C 1.808 178.469 176.600 0.102 0.000 1.053 207 K CA 2.497 58.838 56.287 0.089 0.000 0.946 207 K CB -0.618 31.926 32.500 0.074 0.000 0.723 207 K HN 0.220 nan 8.250 nan 0.000 0.446 208 T N 1.406 116.025 114.554 0.109 0.000 2.737 208 T HA -0.183 4.170 4.350 0.005 0.000 0.269 208 T C 1.717 176.508 174.700 0.151 0.000 1.040 208 T CA 1.512 63.699 62.100 0.144 0.000 1.142 208 T CB -0.238 68.714 68.868 0.140 0.000 0.861 208 T HN 0.132 nan 8.240 nan 0.000 0.456 209 L N 0.753 121.984 121.223 0.012 0.000 2.012 209 L HA -0.184 4.159 4.340 0.005 0.000 0.210 209 L C 2.886 179.727 176.870 -0.049 0.000 1.073 209 L CA 1.587 56.272 54.840 -0.259 0.000 0.748 209 L CB -0.573 41.361 42.059 -0.208 0.000 0.891 209 L HN 0.399 nan 8.230 nan 0.000 0.431 210 Q N -0.940 118.900 119.800 0.065 0.000 2.368 210 Q HA -0.195 4.148 4.340 0.005 0.000 0.210 210 Q C 2.011 178.126 176.000 0.192 0.000 0.982 210 Q CA 1.844 57.717 55.803 0.117 0.000 0.884 210 Q CB -0.348 28.452 28.738 0.104 0.000 0.933 210 Q HN 0.676 nan 8.270 nan 0.000 0.460 211 T N -1.082 113.626 114.554 0.256 0.000 2.746 211 T HA -0.150 4.203 4.350 0.005 0.000 0.267 211 T C 0.574 175.477 174.700 0.338 0.000 1.039 211 T CA 0.171 62.431 62.100 0.266 0.000 1.142 211 T CB -0.487 68.533 68.868 0.254 0.000 0.866 211 T HN 0.003 nan 8.240 nan 0.000 0.444 212 F N 4.243 124.270 119.950 0.129 0.000 2.623 212 F HA 0.190 4.715 4.527 -0.003 0.000 0.381 212 F C -1.752 174.134 175.800 0.142 0.000 1.081 212 F CA -2.300 55.820 58.000 0.199 0.000 1.293 212 F CB -0.401 38.669 39.000 0.117 0.000 1.006 212 F HN 0.154 nan 8.300 nan 0.000 0.578 213 P HA 0.157 nan 4.420 nan 0.000 0.271 213 P C 0.741 178.138 177.300 0.162 0.000 1.226 213 P CA 0.848 64.032 63.100 0.141 0.000 0.765 213 P CB 0.985 32.708 31.700 0.039 0.000 0.835 214 G N 3.264 112.136 108.800 0.120 0.000 2.217 214 G HA2 -0.225 3.738 3.960 0.005 0.000 0.246 214 G HA3 -0.225 3.738 3.960 0.005 0.000 0.246 214 G C 0.068 175.038 174.900 0.116 0.000 0.990 214 G CA -0.293 44.870 45.100 0.105 0.000 0.627 214 G HN 0.523 nan 8.290 nan 0.000 0.522 215 I N 2.405 123.059 120.570 0.140 0.000 2.337 215 I HA 0.538 4.710 4.170 0.005 0.000 0.285 215 I C 1.189 177.381 176.117 0.125 0.000 1.041 215 I CA -0.175 61.197 61.300 0.119 0.000 1.199 215 I CB 1.011 39.059 38.000 0.081 0.000 1.370 215 I HN 0.183 nan 8.210 nan 0.000 0.470 216 G N 4.232 113.118 108.800 0.144 0.000 2.532 216 G HA2 0.253 4.216 3.960 0.005 0.000 0.291 216 G HA3 0.253 4.216 3.960 0.005 0.000 0.291 216 G C 0.725 175.722 174.900 0.162 0.000 1.349 216 G CA -0.461 44.728 45.100 0.148 0.000 1.038 216 G HN 0.612 nan 8.290 nan 0.000 0.518 217 R N -1.547 119.053 120.500 0.167 0.000 2.091 217 R HA -0.128 4.215 4.340 0.005 0.000 0.238 217 R C 2.137 178.553 176.300 0.193 0.000 1.136 217 R CA 2.016 58.211 56.100 0.158 0.000 0.959 217 R CB -0.350 30.041 30.300 0.152 0.000 0.856 217 R HN 0.678 nan 8.270 nan 0.000 0.437 218 W N 0.537 121.882 121.300 0.075 0.000 2.380 218 W HA -0.136 4.528 4.660 0.005 0.000 0.317 218 W C 2.046 178.632 176.519 0.112 0.000 1.196 218 W CA 2.059 59.459 57.345 0.092 0.000 1.307 218 W CB -0.624 28.885 29.460 0.083 0.000 1.157 218 W HN -0.039 nan 8.180 nan 0.000 0.483 219 T N 0.800 115.631 114.554 0.461 0.000 2.737 219 T HA -0.265 4.088 4.350 0.005 0.000 0.269 219 T C 1.824 176.547 174.700 0.038 0.000 1.040 219 T CA 2.014 64.263 62.100 0.248 0.000 1.142 219 T CB -0.894 68.147 68.868 0.288 0.000 0.861 219 T HN 0.301 nan 8.240 nan 0.000 0.456 220 A N 1.525 124.367 122.820 0.037 0.000 1.930 220 A HA -0.117 4.206 4.320 0.005 0.000 0.217 220 A C 2.152 179.719 177.584 -0.028 0.000 1.175 220 A CA 1.696 53.731 52.037 -0.003 0.000 0.627 220 A CB -0.733 18.277 19.000 0.017 0.000 0.815 220 A HN 0.610 nan 8.150 nan 0.000 0.443 221 N N -1.810 116.841 118.700 -0.082 0.000 2.051 221 N HA -0.190 4.553 4.740 0.005 0.000 0.192 221 N C 1.762 177.135 175.510 -0.228 0.000 1.049 221 N CA 1.526 54.488 53.050 -0.146 0.000 0.845 221 N CB -0.368 38.009 38.487 -0.183 0.000 1.031 221 N HN 0.502 nan 8.380 nan 0.000 0.425 222 Y N 0.865 120.851 120.300 -0.525 0.000 2.181 222 Y HA -0.301 4.252 4.550 0.004 0.000 0.284 222 Y C 2.093 177.813 175.900 -0.299 0.000 1.179 222 Y CA 1.536 59.343 58.100 -0.488 0.000 1.179 222 Y CB -0.420 37.559 38.460 -0.802 0.000 0.973 222 Y HN 0.135 nan 8.280 nan 0.000 0.519 223 F N -0.053 119.706 119.950 -0.318 0.000 2.146 223 F HA -0.071 4.456 4.527 0.001 0.000 0.298 223 F C 2.282 177.714 175.800 -0.614 0.000 1.096 223 F CA 1.326 59.068 58.000 -0.431 0.000 1.275 223 F CB -0.820 37.931 39.000 -0.414 0.000 1.008 223 F HN 0.017 nan 8.300 nan 0.000 0.480 224 A N 0.782 123.223 122.820 -0.632 0.000 1.908 224 A HA -0.163 4.160 4.320 0.005 0.000 0.218 224 A C 2.280 179.599 177.584 -0.441 0.000 1.181 224 A CA 1.803 53.497 52.037 -0.572 0.000 0.627 224 A CB -1.239 17.715 19.000 -0.077 0.000 0.818 224 A HN 0.578 nan 8.150 nan 0.000 0.445 225 L N -0.871 120.096 121.223 -0.428 0.000 1.948 225 L HA -0.157 4.186 4.340 0.005 0.000 0.212 225 L C 2.702 179.285 176.870 -0.479 0.000 1.074 225 L CA 1.525 56.118 54.840 -0.411 0.000 0.753 225 L CB -0.268 41.527 42.059 -0.441 0.000 0.888 225 L HN 0.257 nan 8.230 nan 0.000 0.432 226 R N -0.365 119.765 120.500 -0.617 0.000 2.148 226 R HA -0.009 4.334 4.340 0.005 0.000 0.223 226 R C 1.950 177.937 176.300 -0.521 0.000 1.088 226 R CA 1.050 56.828 56.100 -0.536 0.000 0.985 226 R CB -0.583 29.376 30.300 -0.570 0.000 0.880 226 R HN 0.573 nan 8.270 nan 0.000 0.451 227 G N -0.431 107.892 108.800 -0.796 0.000 2.447 227 G HA2 -0.135 3.828 3.960 0.005 0.000 0.211 227 G HA3 -0.135 3.828 3.960 0.005 0.000 0.211 227 G C 0.797 175.252 174.900 -0.741 0.000 1.184 227 G CA -0.127 44.327 45.100 -1.077 0.000 0.813 227 G HN 0.236 nan 8.290 nan 0.000 0.540 228 W N 0.214 121.176 121.300 -0.563 0.000 3.278 228 W HA 0.343 5.003 4.660 0.000 0.000 0.308 228 W C 0.658 177.028 176.519 -0.249 0.000 1.253 228 W CA -0.399 56.748 57.345 -0.330 0.000 1.759 228 W CB -0.226 29.075 29.460 -0.265 0.000 1.093 228 W HN 0.275 nan 8.180 nan 0.000 0.648 229 Q N -0.644 119.080 119.800 -0.126 0.000 2.451 229 Q HA -0.160 4.183 4.340 0.005 0.000 0.305 229 Q C 0.167 176.126 176.000 -0.069 0.000 1.345 229 Q CA 0.903 56.625 55.803 -0.135 0.000 0.854 229 Q CB -1.887 26.791 28.738 -0.101 0.000 1.162 229 Q HN 0.154 nan 8.270 nan 0.000 0.440 230 A N 0.181 122.967 122.820 -0.057 0.000 2.409 230 A HA 0.425 4.748 4.320 0.005 0.000 0.262 230 A C 0.743 178.281 177.584 -0.076 0.000 1.113 230 A CA -0.206 51.817 52.037 -0.024 0.000 0.790 230 A CB 0.653 19.670 19.000 0.028 0.000 1.046 230 A HN 0.265 nan 8.150 nan 0.000 0.496 231 K N 0.506 120.888 120.400 -0.029 0.000 2.367 231 K HA 0.090 4.413 4.320 0.005 0.000 0.194 231 K C -0.171 176.444 176.600 0.025 0.000 1.027 231 K CA 0.476 56.771 56.287 0.014 0.000 1.075 231 K CB 0.478 33.162 32.500 0.306 0.000 0.845 231 K HN 0.647 nan 8.250 nan 0.000 0.529 232 D N 0.775 121.153 120.400 -0.038 0.000 2.930 232 D HA 0.157 4.800 4.640 0.005 0.000 0.304 232 D C -1.439 174.864 176.300 0.005 0.000 1.298 232 D CA -0.161 53.818 54.000 -0.035 0.000 0.949 232 D CB 0.257 40.986 40.800 -0.118 0.000 1.013 232 D HN -0.278 nan 8.370 nan 0.000 0.510 233 V N 2.070 121.998 119.914 0.023 0.000 2.709 233 V HA 0.571 4.694 4.120 0.005 0.000 0.308 233 V C -1.005 175.143 176.094 0.090 0.000 1.062 233 V CA -0.879 61.439 62.300 0.030 0.000 0.901 233 V CB 2.202 33.996 31.823 -0.047 0.000 1.003 233 V HN 0.140 nan 8.190 nan 0.000 0.425 234 F N 4.514 124.419 119.950 -0.075 0.000 2.591 234 F HA 0.696 5.225 4.527 0.004 0.000 0.309 234 F C -1.078 174.684 175.800 -0.064 0.000 1.098 234 F CA -0.705 57.245 58.000 -0.083 0.000 0.937 234 F CB 2.077 41.061 39.000 -0.027 0.000 1.250 234 F HN 0.237 nan 8.300 nan 0.000 0.447 235 L N 7.724 128.644 121.223 -0.506 0.000 2.504 235 L HA 0.380 4.723 4.340 0.005 0.000 0.249 235 L C -1.752 175.047 176.870 -0.117 0.000 1.120 235 L CA -1.820 52.899 54.840 -0.202 0.000 0.997 235 L CB 0.331 42.302 42.059 -0.147 0.000 1.349 235 L HN 0.347 nan 8.230 nan 0.000 0.439 236 P HA -0.118 nan 4.420 nan 0.000 0.223 236 P C 0.247 177.610 177.300 0.105 0.000 1.151 236 P CA 0.986 64.176 63.100 0.150 0.000 0.787 236 P CB 0.381 32.191 31.700 0.183 0.000 0.788 237 D N -1.759 118.730 120.400 0.147 0.000 2.360 237 D HA -0.023 4.620 4.640 0.005 0.000 0.210 237 D C 0.682 177.115 176.300 0.221 0.000 1.047 237 D CA -0.220 53.882 54.000 0.170 0.000 0.854 237 D CB -1.006 39.899 40.800 0.175 0.000 0.936 237 D HN 0.097 nan 8.370 nan 0.000 0.514 238 D N 0.345 120.914 120.400 0.282 0.000 2.472 238 D HA -0.132 4.511 4.640 0.005 0.000 0.237 238 D C 0.882 177.312 176.300 0.217 0.000 1.141 238 D CA -0.082 54.122 54.000 0.339 0.000 0.875 238 D CB 0.755 41.828 40.800 0.456 0.000 1.192 238 D HN 0.247 nan 8.370 nan 0.000 0.450 239 Y N 2.500 122.864 120.300 0.105 0.000 2.206 239 Y HA -0.001 4.551 4.550 0.004 0.000 0.292 239 Y C 2.143 178.113 175.900 0.117 0.000 1.123 239 Y CA 0.314 58.455 58.100 0.068 0.000 1.142 239 Y CB -0.406 38.048 38.460 -0.010 0.000 1.006 239 Y HN 0.359 nan 8.280 nan 0.000 0.518 240 L N 0.238 120.996 121.223 -0.775 0.000 2.265 240 L HA -0.151 4.192 4.340 0.005 0.000 0.215 240 L C 2.199 179.089 176.870 0.034 0.000 1.117 240 L CA 1.140 55.712 54.840 -0.448 0.000 0.782 240 L CB -0.278 41.404 42.059 -0.628 0.000 0.914 240 L HN 0.452 nan 8.230 nan 0.000 0.441 241 I N 0.076 120.723 120.570 0.127 0.000 2.235 241 I HA -0.295 3.878 4.170 0.005 0.000 0.241 241 I C 2.468 178.712 176.117 0.212 0.000 1.085 241 I CA 1.253 62.654 61.300 0.169 0.000 1.378 241 I CB -0.206 37.807 38.000 0.021 0.000 1.076 241 I HN 0.291 nan 8.210 nan 0.000 0.415 242 K N 0.871 121.366 120.400 0.158 0.000 2.280 242 K HA -0.185 4.138 4.320 0.005 0.000 0.202 242 K C 1.727 178.460 176.600 0.222 0.000 1.047 242 K CA 1.108 57.509 56.287 0.190 0.000 0.942 242 K CB -0.357 32.230 32.500 0.145 0.000 0.739 242 K HN 0.429 nan 8.250 nan 0.000 0.457 243 Q N 0.615 120.530 119.800 0.193 0.000 2.291 243 Q HA -0.077 4.266 4.340 0.005 0.000 0.206 243 Q C 1.911 178.018 176.000 0.180 0.000 0.976 243 Q CA 1.129 57.033 55.803 0.169 0.000 0.875 243 Q CB 0.001 28.826 28.738 0.146 0.000 0.927 243 Q HN 0.343 nan 8.270 nan 0.000 0.450 244 R N -0.789 119.871 120.500 0.266 0.000 2.290 244 R HA 0.064 4.407 4.340 0.005 0.000 0.197 244 R C -0.300 176.132 176.300 0.221 0.000 0.913 244 R CA 0.029 56.286 56.100 0.262 0.000 1.040 244 R CB 0.592 31.121 30.300 0.382 0.000 0.992 244 R HN -0.021 nan 8.270 nan 0.000 0.500 245 F N 1.974 121.964 119.950 0.067 0.000 2.387 245 F HA 0.373 4.904 4.527 0.006 0.000 0.332 245 F C -2.091 173.721 175.800 0.019 0.000 1.174 245 F CA -3.251 54.758 58.000 0.016 0.000 1.257 245 F CB 0.801 39.816 39.000 0.025 0.000 1.569 245 F HN -0.222 nan 8.300 nan 0.000 0.554 246 P HA -0.008 nan 4.420 nan 0.000 0.255 246 P C 0.572 177.919 177.300 0.078 0.000 1.161 246 P CA 0.777 63.917 63.100 0.067 0.000 0.768 246 P CB 0.278 31.984 31.700 0.009 0.000 0.746 247 G N 3.603 112.455 108.800 0.087 0.000 2.274 247 G HA2 -0.214 3.749 3.960 0.005 0.000 0.251 247 G HA3 -0.214 3.749 3.960 0.005 0.000 0.251 247 G C -0.350 174.609 174.900 0.097 0.000 0.836 247 G CA -0.221 44.927 45.100 0.079 0.000 1.246 247 G HN 0.477 nan 8.290 nan 0.000 0.355 248 M N 0.715 120.388 119.600 0.121 0.000 2.470 248 M HA 0.335 4.818 4.480 0.005 0.000 0.285 248 M C 0.484 176.846 176.300 0.104 0.000 1.213 248 M CA -0.767 54.610 55.300 0.129 0.000 0.901 248 M CB 2.505 35.228 32.600 0.205 0.000 1.718 248 M HN 0.445 nan 8.290 nan 0.000 0.469 249 T N -1.023 113.584 114.554 0.088 0.000 2.904 249 T HA 0.313 4.665 4.350 0.005 0.000 0.290 249 T C -2.328 172.414 174.700 0.070 0.000 1.018 249 T CA -1.568 60.576 62.100 0.073 0.000 1.075 249 T CB 0.301 69.207 68.868 0.063 0.000 0.986 249 T HN 0.361 nan 8.240 nan 0.000 0.523 250 P HA 0.119 nan 4.420 nan 0.000 0.261 250 P C 0.469 177.809 177.300 0.067 0.000 1.288 250 P CA 0.361 63.504 63.100 0.072 0.000 0.751 250 P CB -0.358 31.391 31.700 0.082 0.000 1.103 251 A N -1.690 121.166 122.820 0.060 0.000 2.027 251 A HA 0.064 4.387 4.320 0.005 0.000 0.196 251 A C 1.957 179.575 177.584 0.056 0.000 1.573 251 A CA 0.113 52.182 52.037 0.052 0.000 1.097 251 A CB -0.290 18.738 19.000 0.047 0.000 1.196 251 A HN -0.010 nan 8.150 nan 0.000 0.462 252 Q N -0.037 119.806 119.800 0.071 0.000 2.226 252 Q HA -0.039 4.304 4.340 0.005 0.000 0.204 252 Q C 1.592 177.671 176.000 0.131 0.000 0.975 252 Q CA 1.523 57.386 55.803 0.100 0.000 0.866 252 Q CB -0.155 28.651 28.738 0.113 0.000 0.915 252 Q HN 0.772 nan 8.270 nan 0.000 0.440 253 I N -0.749 119.863 120.570 0.070 0.000 2.512 253 I HA -0.133 4.040 4.170 0.005 0.000 0.247 253 I C 2.195 178.301 176.117 -0.018 0.000 1.094 253 I CA 0.095 61.379 61.300 -0.026 0.000 1.427 253 I CB -0.232 37.641 38.000 -0.212 0.000 1.149 253 I HN 0.027 nan 8.210 nan 0.000 0.438 254 R N 1.019 121.525 120.500 0.010 0.000 2.198 254 R HA -0.238 4.105 4.340 0.005 0.000 0.258 254 R C 2.302 178.575 176.300 -0.045 0.000 1.173 254 R CA 1.603 57.702 56.100 -0.002 0.000 0.991 254 R CB -0.604 29.719 30.300 0.038 0.000 0.879 254 R HN 0.380 nan 8.270 nan 0.000 0.460 255 R N -0.824 119.670 120.500 -0.009 0.000 2.112 255 R HA -0.088 4.255 4.340 0.005 0.000 0.216 255 R C 2.038 178.303 176.300 -0.059 0.000 1.080 255 R CA 0.695 56.776 56.100 -0.031 0.000 0.996 255 R CB -0.283 30.014 30.300 -0.006 0.000 0.902 255 R HN 0.220 nan 8.270 nan 0.000 0.449 256 Y N 0.678 120.903 120.300 -0.124 0.000 2.256 256 Y HA -0.165 4.388 4.550 0.004 0.000 0.288 256 Y C 1.703 177.363 175.900 -0.399 0.000 1.155 256 Y CA 1.736 59.738 58.100 -0.164 0.000 1.203 256 Y CB 0.029 38.529 38.460 0.067 0.000 0.980 256 Y HN 0.153 nan 8.280 nan 0.000 0.530 257 A N -0.538 122.160 122.820 -0.202 0.000 2.302 257 A HA 0.069 4.391 4.320 0.005 0.000 0.219 257 A C 1.652 179.072 177.584 -0.275 0.000 1.243 257 A CA 0.312 52.124 52.037 -0.375 0.000 0.856 257 A CB -0.528 17.922 19.000 -0.916 0.000 0.893 257 A HN 0.593 nan 8.150 nan 0.000 0.491 258 E N 0.139 120.182 120.200 -0.262 0.000 2.371 258 E HA -0.104 4.249 4.350 0.005 0.000 0.194 258 E C 1.810 178.284 176.600 -0.209 0.000 1.012 258 E CA 0.464 56.755 56.400 -0.183 0.000 0.860 258 E CB 0.003 29.614 29.700 -0.149 0.000 0.811 258 E HN 0.798 nan 8.360 nan 0.000 0.502 259 R N -0.056 120.209 120.500 -0.392 0.000 2.346 259 R HA -0.058 4.285 4.340 0.005 0.000 0.199 259 R C 0.515 176.621 176.300 -0.322 0.000 1.015 259 R CA 0.461 56.295 56.100 -0.443 0.000 1.058 259 R CB 0.016 29.883 30.300 -0.722 0.000 0.921 259 R HN 0.158 nan 8.270 nan 0.000 0.475 260 W N 1.386 122.648 121.300 -0.063 0.000 2.518 260 W HA 0.341 5.003 4.660 0.004 0.000 0.352 260 W C -0.094 176.423 176.519 -0.003 0.000 0.952 260 W CA -1.352 55.988 57.345 -0.008 0.000 1.624 260 W CB 0.124 29.578 29.460 -0.011 0.000 1.135 260 W HN -0.029 nan 8.180 nan 0.000 0.540 261 K N 2.734 123.198 120.400 0.107 0.000 2.436 261 K HA 0.037 4.360 4.320 0.005 0.000 0.275 261 K C -1.669 174.882 176.600 -0.083 0.000 0.999 261 K CA -0.463 55.810 56.287 -0.023 0.000 0.980 261 K CB 1.297 33.755 32.500 -0.069 0.000 0.919 261 K HN -0.261 nan 8.250 nan 0.000 0.484 262 P HA 0.179 nan 4.420 nan 0.000 0.241 262 P C -1.353 175.499 177.300 -0.747 0.000 1.783 262 P CA -0.165 62.587 63.100 -0.580 0.000 1.052 262 P CB -0.152 31.083 31.700 -0.775 0.000 1.594 263 W N -0.518 120.839 121.300 0.094 0.000 1.433 263 W HA 0.412 5.075 4.660 0.005 0.000 0.307 263 W C 1.401 177.995 176.519 0.125 0.000 0.846 263 W CA -0.551 56.878 57.345 0.140 0.000 2.535 263 W CB 0.323 29.840 29.460 0.097 0.000 1.570 263 W HN -0.123 nan 8.180 nan 0.000 0.544 264 R N -0.028 120.611 120.500 0.232 0.000 2.115 264 R HA -0.106 4.237 4.340 0.005 0.000 0.230 264 R C 2.052 178.478 176.300 0.209 0.000 1.111 264 R CA 1.726 57.976 56.100 0.249 0.000 0.976 264 R CB -0.108 30.323 30.300 0.218 0.000 0.870 264 R HN 0.074 nan 8.270 nan 0.000 0.445 265 S N -0.025 115.718 115.700 0.072 0.000 2.370 265 S HA -0.172 4.301 4.470 0.005 0.000 0.226 265 S C 1.581 176.061 174.600 -0.200 0.000 1.033 265 S CA 1.349 59.469 58.200 -0.134 0.000 1.011 265 S CB -0.329 62.717 63.200 -0.257 0.000 0.852 265 S HN 0.338 nan 8.310 nan 0.000 0.457 266 Y N 1.729 122.016 120.300 -0.022 0.000 2.242 266 Y HA -0.056 4.497 4.550 0.005 0.000 0.291 266 Y C 2.630 178.445 175.900 -0.140 0.000 1.137 266 Y CA 0.550 58.608 58.100 -0.070 0.000 1.181 266 Y CB -0.839 37.566 38.460 -0.091 0.000 0.989 266 Y HN 0.259 nan 8.280 nan 0.000 0.527 267 A N 0.145 122.908 122.820 -0.095 0.000 1.865 267 A HA -0.205 4.118 4.320 0.005 0.000 0.217 267 A C 2.190 179.579 177.584 -0.326 0.000 1.191 267 A CA 1.763 53.540 52.037 -0.433 0.000 0.623 267 A CB -1.161 17.506 19.000 -0.554 0.000 0.826 267 A HN 0.393 nan 8.150 nan 0.000 0.444 268 L N 0.056 121.147 121.223 -0.219 0.000 1.971 268 L HA -0.183 4.160 4.340 0.005 0.000 0.215 268 L C 2.330 178.814 176.870 -0.643 0.000 1.072 268 L CA 2.012 56.482 54.840 -0.616 0.000 0.758 268 L CB -1.080 40.497 42.059 -0.805 0.000 0.889 268 L HN 0.433 nan 8.230 nan 0.000 0.433 269 L N -1.195 119.818 121.223 -0.351 0.000 2.043 269 L HA -0.303 4.040 4.340 0.005 0.000 0.212 269 L C 2.538 179.402 176.870 -0.010 0.000 1.075 269 L CA 1.611 56.421 54.840 -0.051 0.000 0.752 269 L CB -0.720 41.298 42.059 -0.068 0.000 0.891 269 L HN 0.423 nan 8.230 nan 0.000 0.432 270 H N -0.312 118.618 119.070 -0.234 0.000 2.253 270 H HA -0.181 4.378 4.556 0.004 0.000 0.296 270 H C 2.215 177.400 175.328 -0.239 0.000 1.067 270 H CA 2.291 58.170 56.048 -0.280 0.000 1.245 270 H CB -0.292 29.209 29.762 -0.436 0.000 1.364 270 H HN 0.133 nan 8.280 nan 0.000 0.494 271 I N -0.610 119.795 120.570 -0.275 0.000 2.182 271 I HA -0.407 3.765 4.170 0.005 0.000 0.248 271 I C 2.002 178.167 176.117 0.080 0.000 1.073 271 I CA 1.226 62.404 61.300 -0.203 0.000 1.335 271 I CB -0.357 37.515 38.000 -0.214 0.000 1.031 271 I HN 0.383 nan 8.210 nan 0.000 0.420 272 W N 0.585 121.829 121.300 -0.094 0.000 2.352 272 W HA -0.180 4.482 4.660 0.004 0.000 0.322 272 W C 2.286 178.645 176.519 -0.266 0.000 1.208 272 W CA 1.058 58.280 57.345 -0.205 0.000 1.286 272 W CB -1.338 27.952 29.460 -0.283 0.000 1.167 272 W HN 0.157 nan 8.180 nan 0.000 0.469 273 Y N -0.961 119.481 120.300 0.236 0.000 2.495 273 Y HA 0.170 4.723 4.550 0.004 0.000 0.293 273 Y C 0.801 176.703 175.900 0.002 0.000 1.186 273 Y CA 0.566 58.741 58.100 0.125 0.000 1.266 273 Y CB -0.221 38.309 38.460 0.117 0.000 1.101 273 Y HN -0.336 nan 8.280 nan 0.000 0.517 274 T N 0.669 115.293 114.554 0.118 0.000 3.150 274 T HA 0.148 4.501 4.350 0.005 0.000 0.383 274 T C 0.778 175.586 174.700 0.181 0.000 1.313 274 T CA -0.400 61.763 62.100 0.106 0.000 1.235 274 T CB 0.141 69.041 68.868 0.053 0.000 1.088 274 T HN 0.203 nan 8.240 nan 0.000 0.556 275 E N 2.318 122.612 120.200 0.157 0.000 2.152 275 E HA 0.004 4.357 4.350 0.005 0.000 0.192 275 E C 2.115 178.817 176.600 0.169 0.000 0.983 275 E CA 0.794 57.287 56.400 0.155 0.000 0.818 275 E CB -0.184 29.583 29.700 0.112 0.000 0.758 275 E HN 0.756 nan 8.360 nan 0.000 0.467 276 G N 0.407 109.305 108.800 0.164 0.000 2.679 276 G HA2 -0.151 3.812 3.960 0.005 0.000 0.212 276 G HA3 -0.151 3.812 3.960 0.005 0.000 0.212 276 G C 0.211 175.216 174.900 0.175 0.000 1.137 276 G CA -0.407 44.776 45.100 0.139 0.000 0.787 276 G HN 0.149 nan 8.290 nan 0.000 0.534 277 W N 0.723 122.054 121.300 0.052 0.000 2.170 277 W HA 0.581 5.244 4.660 0.006 0.000 0.336 277 W C -0.141 176.406 176.519 0.046 0.000 1.283 277 W CA -0.429 56.949 57.345 0.056 0.000 1.224 277 W CB 0.900 30.404 29.460 0.074 0.000 1.132 277 W HN -0.034 nan 8.180 nan 0.000 0.571 278 Q N 6.874 126.163 119.800 -0.853 0.000 2.284 278 Q HA 0.403 4.746 4.340 0.005 0.000 0.269 278 Q C -2.324 172.866 176.000 -1.350 0.000 1.026 278 Q CA -2.129 53.148 55.803 -0.877 0.000 0.831 278 Q CB 2.190 30.683 28.738 -0.408 0.000 1.322 278 Q HN 0.200 nan 8.270 nan 0.000 0.419 279 P HA 0.016 nan 4.420 nan 0.000 0.271 279 P C -0.839 176.200 177.300 -0.435 0.000 1.233 279 P CA 0.099 62.638 63.100 -0.935 0.000 0.795 279 P CB 0.592 31.671 31.700 -1.035 0.000 0.936 280 D N 1.159 121.504 120.400 -0.092 0.000 2.280 280 D HA 0.132 4.775 4.640 0.005 0.000 0.243 280 D C 0.604 176.912 176.300 0.013 0.000 1.129 280 D CA -0.086 53.913 54.000 -0.002 0.000 0.848 280 D CB 1.090 41.947 40.800 0.096 0.000 1.107 280 D HN 0.353 nan 8.370 nan 0.000 0.471 281 E N 0.000 120.173 120.200 -0.045 0.000 2.725 281 E HA 0.000 4.353 4.350 0.005 0.000 0.291 281 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 281 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 281 E HN 0.000 nan 8.360 nan 0.000 0.440