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 2qp4_1_A DATA FIRST_RESID 2 DATA SEQUENCE SDDFLWFEGI AFPTMGFRSE TLRKVRDEFV IRDEDVIILT YPKSGTNWLA DATA SEQUENCE EILCLMHSKG DAKWIQSVPI WERSPWVESE IGYTALSETE SPRLFSSHLP DATA SEQUENCE IQLFPKSFFS SKAKVIYLMR NPRDVLVSGY FFWKNWKFIK KPKSWEEYFE DATA SEQUENCE WFCQGTVLYG SWFDHIHGWM PMREEKNFLL LSYEELKQDT GRTIEKICQF DATA SEQUENCE LGKTLEPEEL NLILKNSSFQ SMKENKMSNY SLLSVDYVVD KTQLXXXXXS DATA SEQUENCE GDWKNHFTVA QAEDFDKLFQ EKMADLPREL FPWE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.503 174.600 -0.162 0.000 1.055 2 S CA 0.000 58.147 58.200 -0.088 0.000 1.107 2 S CB 0.000 63.145 63.200 -0.092 0.000 0.593 3 D N 2.397 122.686 120.400 -0.186 0.000 3.624 3 D HA -0.195 4.445 4.640 0.001 0.000 0.198 3 D C 0.352 176.562 176.300 -0.149 0.000 1.553 3 D CA 2.464 56.246 54.000 -0.364 0.000 2.254 3 D CB -0.851 39.377 40.800 -0.954 0.000 1.308 3 D HN 0.808 nan 8.370 nan 0.000 0.404 4 D N -2.213 118.122 120.400 -0.110 0.000 2.839 4 D HA -0.187 4.453 4.640 0.001 0.000 0.194 4 D C 0.042 176.451 176.300 0.182 0.000 0.988 4 D CA 1.521 55.579 54.000 0.098 0.000 1.009 4 D CB -1.615 39.297 40.800 0.186 0.000 1.067 4 D HN 0.527 nan 8.370 nan 0.000 0.444 5 F N -1.143 118.804 119.950 -0.005 0.000 2.619 5 F HA 0.575 5.103 4.527 0.001 0.000 0.308 5 F C -0.887 174.953 175.800 0.068 0.000 1.097 5 F CA -1.527 56.472 58.000 -0.003 0.000 0.953 5 F CB 1.110 40.079 39.000 -0.053 0.000 1.287 5 F HN -0.198 nan 8.300 nan 0.000 0.446 6 L N 3.750 125.069 121.223 0.160 0.000 2.302 6 L HA 0.326 4.666 4.340 0.001 0.000 0.285 6 L C -1.387 175.716 176.870 0.387 0.000 1.090 6 L CA -0.551 54.374 54.840 0.142 0.000 0.866 6 L CB -0.423 41.701 42.059 0.109 0.000 1.244 6 L HN 0.836 nan 8.230 nan 0.000 0.435 7 W N 6.335 127.716 121.300 0.135 0.000 2.316 7 W HA 0.413 5.074 4.660 0.001 0.000 0.311 7 W C -0.882 175.777 176.519 0.233 0.000 1.217 7 W CA -0.190 57.334 57.345 0.299 0.000 1.199 7 W CB 0.916 30.591 29.460 0.358 0.000 1.202 7 W HN 0.445 nan 8.180 nan 0.000 0.528 8 F N 5.033 124.895 119.950 -0.146 0.000 2.588 8 F HA 0.195 4.723 4.527 0.001 0.000 0.314 8 F C 0.333 175.925 175.800 -0.346 0.000 1.134 8 F CA -0.740 57.114 58.000 -0.244 0.000 0.961 8 F CB 1.356 40.121 39.000 -0.391 0.000 1.239 8 F HN 0.329 nan 8.300 nan 0.000 0.448 9 E N 3.850 123.610 120.200 -0.733 0.000 2.403 9 E HA -0.234 4.116 4.350 0.001 0.000 0.241 9 E C 0.885 177.187 176.600 -0.495 0.000 1.201 9 E CA 1.502 57.586 56.400 -0.528 0.000 0.721 9 E CB -1.467 28.050 29.700 -0.305 0.000 1.245 9 E HN 1.368 nan 8.360 nan 0.000 0.392 10 G N -0.328 107.881 108.800 -0.984 0.000 2.198 10 G HA2 -0.297 3.663 3.960 0.001 0.000 0.257 10 G HA3 -0.297 3.663 3.960 0.001 0.000 0.257 10 G C 0.225 174.553 174.900 -0.953 0.000 1.042 10 G CA 0.403 44.716 45.100 -1.312 0.000 0.791 10 G HN 0.370 nan 8.290 nan 0.000 0.502 11 I N -0.055 119.944 120.570 -0.953 0.000 2.644 11 I HA 0.569 4.739 4.170 0.001 0.000 0.291 11 I C 0.476 176.510 176.117 -0.139 0.000 1.180 11 I CA -0.894 60.201 61.300 -0.341 0.000 1.040 11 I CB 2.066 40.069 38.000 0.004 0.000 1.255 11 I HN 0.305 nan 8.210 nan 0.000 0.422 12 A N 6.170 128.951 122.820 -0.065 0.000 2.488 12 A HA 0.629 4.949 4.320 0.001 0.000 0.249 12 A C -1.111 176.185 177.584 -0.480 0.000 1.083 12 A CA 0.701 52.758 52.037 0.033 0.000 0.768 12 A CB -0.139 18.773 19.000 -0.148 0.000 1.017 12 A HN 0.481 nan 8.150 nan 0.000 0.496 13 F N 1.732 121.500 119.950 -0.303 0.000 2.603 13 F HA 0.533 5.061 4.527 0.001 0.000 0.317 13 F C -2.292 173.150 175.800 -0.596 0.000 1.066 13 F CA -2.221 55.359 58.000 -0.700 0.000 0.941 13 F CB 2.105 40.708 39.000 -0.662 0.000 1.291 13 F HN 0.305 nan 8.300 nan 0.000 0.472 14 P HA 0.101 nan 4.420 nan 0.000 0.269 14 P C 0.517 177.837 177.300 0.033 0.000 1.215 14 P CA 0.217 63.081 63.100 -0.392 0.000 0.780 14 P CB 0.743 32.059 31.700 -0.639 0.000 0.898 15 T N -0.671 114.052 114.554 0.281 0.000 2.706 15 T HA 0.048 4.398 4.350 0.001 0.000 0.255 15 T C 1.117 176.011 174.700 0.323 0.000 1.048 15 T CA 0.486 62.726 62.100 0.232 0.000 1.153 15 T CB -0.569 68.393 68.868 0.157 0.000 0.865 15 T HN 0.183 nan 8.240 nan 0.000 0.414 16 M N 2.111 121.956 119.600 0.410 0.000 2.260 16 M HA 0.292 4.773 4.480 0.001 0.000 0.348 16 M C 1.571 178.220 176.300 0.582 0.000 1.342 16 M CA 1.458 56.963 55.300 0.342 0.000 1.040 16 M CB 0.180 32.895 32.600 0.192 0.000 1.810 16 M HN 0.919 nan 8.290 nan 0.000 0.453 17 G N 3.051 112.050 108.800 0.333 0.000 2.148 17 G HA2 -0.270 3.691 3.960 0.001 0.000 0.254 17 G HA3 -0.270 3.691 3.960 0.001 0.000 0.254 17 G C -0.419 174.476 174.900 -0.008 0.000 0.981 17 G CA -0.134 45.108 45.100 0.236 0.000 0.670 17 G HN 0.593 nan 8.290 nan 0.000 0.528 18 F N -1.236 118.780 119.950 0.110 0.000 2.640 18 F HA 0.910 5.437 4.527 0.001 0.000 0.324 18 F C 0.468 176.240 175.800 -0.047 0.000 1.077 18 F CA -1.232 56.785 58.000 0.029 0.000 0.965 18 F CB 2.146 41.173 39.000 0.045 0.000 1.351 18 F HN 0.084 nan 8.300 nan 0.000 0.487 19 R N -0.343 120.186 120.500 0.049 0.000 2.678 19 R HA 0.297 4.637 4.340 0.001 0.000 0.267 19 R C 0.014 176.210 176.300 -0.174 0.000 1.173 19 R CA -0.073 55.996 56.100 -0.052 0.000 1.061 19 R CB 1.698 31.963 30.300 -0.059 0.000 1.262 19 R HN 0.667 nan 8.270 nan 0.000 0.427 20 S N 1.584 117.217 115.700 -0.112 0.000 2.369 20 S HA -0.264 4.207 4.470 0.001 0.000 0.225 20 S C 1.422 176.012 174.600 -0.017 0.000 1.043 20 S CA 1.960 60.142 58.200 -0.030 0.000 1.074 20 S CB -0.190 63.136 63.200 0.210 0.000 0.962 20 S HN 0.709 nan 8.310 nan 0.000 0.433 21 E N 0.892 121.084 120.200 -0.013 0.000 2.114 21 E HA -0.166 4.184 4.350 0.001 0.000 0.199 21 E C 2.021 178.545 176.600 -0.128 0.000 1.008 21 E CA 2.068 58.451 56.400 -0.029 0.000 0.810 21 E CB -0.654 29.020 29.700 -0.042 0.000 0.739 21 E HN 0.511 nan 8.360 nan 0.000 0.456 22 T N 0.474 114.888 114.554 -0.232 0.000 2.857 22 T HA -0.035 4.315 4.350 0.001 0.000 0.266 22 T C 1.750 176.194 174.700 -0.427 0.000 1.048 22 T CA 1.076 62.937 62.100 -0.398 0.000 1.139 22 T CB -0.194 68.439 68.868 -0.391 0.000 0.874 22 T HN 0.150 nan 8.240 nan 0.000 0.455 23 L N 0.497 121.397 121.223 -0.539 0.000 2.353 23 L HA -0.011 4.330 4.340 0.001 0.000 0.220 23 L C 2.706 179.331 176.870 -0.408 0.000 1.133 23 L CA 1.015 55.382 54.840 -0.788 0.000 0.798 23 L CB -0.381 40.491 42.059 -1.980 0.000 0.922 23 L HN 0.167 nan 8.230 nan 0.000 0.445 24 R N 0.252 120.679 120.500 -0.123 0.000 2.123 24 R HA -0.046 4.295 4.340 0.001 0.000 0.209 24 R C 2.000 178.317 176.300 0.028 0.000 1.078 24 R CA 0.296 56.473 56.100 0.128 0.000 1.028 24 R CB 0.214 30.633 30.300 0.199 0.000 0.939 24 R HN -0.059 nan 8.270 nan 0.000 0.463 25 K N 0.215 120.563 120.400 -0.087 0.000 2.520 25 K HA -0.048 4.273 4.320 0.001 0.000 0.197 25 K C 1.400 178.011 176.600 0.019 0.000 1.043 25 K CA 0.629 56.860 56.287 -0.093 0.000 0.944 25 K CB 0.079 32.368 32.500 -0.351 0.000 0.770 25 K HN 0.047 nan 8.250 nan 0.000 0.480 26 V N -1.025 118.881 119.914 -0.014 0.000 2.949 26 V HA 0.024 4.144 4.120 0.001 0.000 0.245 26 V C 2.014 178.221 176.094 0.189 0.000 1.086 26 V CA 0.898 63.263 62.300 0.108 0.000 1.097 26 V CB 0.140 31.930 31.823 -0.056 0.000 0.762 26 V HN 0.178 nan 8.190 nan 0.000 0.470 27 R N 2.192 122.784 120.500 0.154 0.000 2.064 27 R HA -0.028 4.313 4.340 0.001 0.000 0.221 27 R C 1.211 177.613 176.300 0.170 0.000 1.136 27 R CA 2.038 58.245 56.100 0.179 0.000 0.980 27 R CB -0.401 30.006 30.300 0.178 0.000 0.876 27 R HN 0.619 nan 8.270 nan 0.000 0.437 28 D N -0.893 119.590 120.400 0.140 0.000 2.427 28 D HA 0.132 4.772 4.640 0.001 0.000 0.224 28 D C 0.704 177.077 176.300 0.122 0.000 1.157 28 D CA -0.132 53.937 54.000 0.114 0.000 0.828 28 D CB 0.816 41.663 40.800 0.078 0.000 0.974 28 D HN 0.348 nan 8.370 nan 0.000 0.498 29 E N -0.748 119.554 120.200 0.170 0.000 3.454 29 E HA 0.111 4.461 4.350 0.001 0.000 0.208 29 E C -0.209 176.533 176.600 0.237 0.000 1.153 29 E CA -0.486 56.023 56.400 0.182 0.000 1.553 29 E CB 0.353 30.166 29.700 0.189 0.000 1.423 29 E HN 0.136 nan 8.360 nan 0.000 0.662 30 F N 3.201 123.251 119.950 0.167 0.000 2.635 30 F HA -0.041 4.487 4.527 0.001 0.000 0.379 30 F C -0.145 175.707 175.800 0.087 0.000 1.094 30 F CA 0.073 58.165 58.000 0.154 0.000 1.300 30 F CB 0.535 39.660 39.000 0.208 0.000 1.035 30 F HN -0.284 nan 8.300 nan 0.000 0.581 31 V N 7.302 126.804 119.914 -0.686 0.000 2.347 31 V HA 0.356 4.476 4.120 0.001 0.000 0.280 31 V C -0.141 175.621 176.094 -0.554 0.000 1.021 31 V CA -0.919 61.102 62.300 -0.465 0.000 0.847 31 V CB 0.874 32.511 31.823 -0.309 0.000 0.990 31 V HN 0.514 nan 8.190 nan 0.000 0.444 32 I N 5.344 125.812 120.570 -0.171 0.000 2.353 32 I HA 0.482 4.653 4.170 0.001 0.000 0.293 32 I C 0.678 176.822 176.117 0.045 0.000 0.992 32 I CA -0.016 61.304 61.300 0.034 0.000 1.268 32 I CB 1.239 39.391 38.000 0.253 0.000 1.387 32 I HN 0.625 nan 8.210 nan 0.000 0.478 33 R N 4.397 124.937 120.500 0.067 0.000 2.573 33 R HA 0.334 4.674 4.340 0.001 0.000 0.272 33 R C 0.036 176.392 176.300 0.094 0.000 1.009 33 R CA -0.606 55.525 56.100 0.052 0.000 1.059 33 R CB 0.515 30.832 30.300 0.029 0.000 1.112 33 R HN 0.494 nan 8.270 nan 0.000 0.517 34 D N 0.841 121.276 120.400 0.059 0.000 2.363 34 D HA -0.106 4.535 4.640 0.001 0.000 0.220 34 D C 0.271 176.605 176.300 0.056 0.000 0.994 34 D CA 0.795 54.829 54.000 0.057 0.000 0.890 34 D CB 0.298 41.112 40.800 0.023 0.000 0.906 34 D HN 0.504 nan 8.370 nan 0.000 0.530 35 E N 0.893 121.128 120.200 0.058 0.000 2.542 35 E HA 0.147 4.498 4.350 0.001 0.000 0.224 35 E C -0.662 175.993 176.600 0.091 0.000 1.110 35 E CA -0.223 56.209 56.400 0.053 0.000 1.350 35 E CB 0.171 29.890 29.700 0.032 0.000 1.302 35 E HN 0.021 nan 8.360 nan 0.000 0.435 36 D N 0.506 120.987 120.400 0.135 0.000 2.433 36 D HA 0.454 5.094 4.640 0.001 0.000 0.236 36 D C -0.685 175.712 176.300 0.161 0.000 1.026 36 D CA -0.768 53.357 54.000 0.209 0.000 0.884 36 D CB 2.589 43.593 40.800 0.341 0.000 1.384 36 D HN -0.029 nan 8.370 nan 0.000 0.477 37 V N 1.028 121.026 119.914 0.139 0.000 2.525 37 V HA 0.579 4.699 4.120 0.001 0.000 0.299 37 V C -0.142 175.845 176.094 -0.179 0.000 1.034 37 V CA -0.758 61.555 62.300 0.022 0.000 0.863 37 V CB 1.535 33.383 31.823 0.042 0.000 0.999 37 V HN 0.378 nan 8.190 nan 0.000 0.423 38 I N 5.368 125.761 120.570 -0.296 0.000 2.498 38 I HA 0.504 4.674 4.170 0.001 0.000 0.290 38 I C -0.483 175.420 176.117 -0.356 0.000 1.032 38 I CA -0.813 60.176 61.300 -0.518 0.000 1.073 38 I CB 2.330 39.942 38.000 -0.647 0.000 1.251 38 I HN 0.548 nan 8.210 nan 0.000 0.426 39 I N 5.541 125.906 120.570 -0.341 0.000 2.291 39 I HA 0.384 4.555 4.170 0.001 0.000 0.290 39 I C -0.585 175.304 176.117 -0.379 0.000 1.050 39 I CA -0.330 60.780 61.300 -0.316 0.000 1.245 39 I CB 0.415 38.267 38.000 -0.246 0.000 1.405 39 I HN 0.452 nan 8.210 nan 0.000 0.478 40 L N 7.232 128.172 121.223 -0.472 0.000 2.281 40 L HA 0.510 4.851 4.340 0.001 0.000 0.285 40 L C 0.231 176.684 176.870 -0.695 0.000 1.074 40 L CA -0.004 54.491 54.840 -0.575 0.000 0.817 40 L CB 1.214 42.822 42.059 -0.751 0.000 1.168 40 L HN 0.750 nan 8.230 nan 0.000 0.434 41 T N -0.697 113.569 114.554 -0.481 0.000 3.105 41 T HA 0.231 4.581 4.350 0.001 0.000 0.321 41 T C -0.914 173.719 174.700 -0.112 0.000 1.135 41 T CA -0.748 61.130 62.100 -0.370 0.000 1.053 41 T CB 1.075 69.840 68.868 -0.171 0.000 1.133 41 T HN 0.296 nan 8.240 nan 0.000 0.463 42 Y N 4.020 124.104 120.300 -0.360 0.000 2.442 42 Y HA 0.396 4.947 4.550 0.001 0.000 0.330 42 Y C -2.460 173.408 175.900 -0.054 0.000 1.129 42 Y CA -1.585 56.274 58.100 -0.401 0.000 1.365 42 Y CB 0.574 38.884 38.460 -0.249 0.000 1.233 42 Y HN 0.458 nan 8.280 nan 0.000 0.529 43 P HA -0.102 nan 4.420 nan 0.000 0.261 43 P C -1.042 176.101 177.300 -0.262 0.000 1.173 43 P CA 0.768 63.464 63.100 -0.674 0.000 0.760 43 P CB 0.279 31.376 31.700 -1.005 0.000 0.783 44 K N 1.037 121.303 120.400 -0.223 0.000 3.335 44 K HA -0.094 4.226 4.320 0.001 0.000 0.271 44 K C -0.023 176.545 176.600 -0.054 0.000 1.105 44 K CA 0.525 56.711 56.287 -0.168 0.000 0.799 44 K CB -2.438 29.938 32.500 -0.207 0.000 1.309 44 K HN 0.462 nan 8.250 nan 0.000 0.469 45 S N -1.678 114.020 115.700 -0.002 0.000 2.679 45 S HA 0.327 4.797 4.470 0.001 0.000 0.258 45 S C 1.151 175.793 174.600 0.070 0.000 1.068 45 S CA 0.406 58.609 58.200 0.006 0.000 1.115 45 S CB 1.487 64.752 63.200 0.110 0.000 1.078 45 S HN 0.773 nan 8.310 nan 0.000 0.603 46 G N 1.091 109.978 108.800 0.144 0.000 2.935 46 G HA2 -0.196 3.764 3.960 0.001 0.000 0.213 46 G HA3 -0.196 3.764 3.960 0.001 0.000 0.213 46 G C 0.820 175.879 174.900 0.264 0.000 0.984 46 G CA 0.356 45.658 45.100 0.338 0.000 0.790 46 G HN 0.299 nan 8.290 nan 0.000 0.538 47 T N 1.582 116.236 114.554 0.168 0.000 2.572 47 T HA -0.373 3.977 4.350 0.001 0.000 0.258 47 T C 1.987 176.765 174.700 0.130 0.000 1.154 47 T CA 1.796 63.968 62.100 0.121 0.000 1.157 47 T CB -0.655 68.331 68.868 0.197 0.000 0.856 47 T HN 0.416 nan 8.240 nan 0.000 0.443 48 N N -0.450 118.349 118.700 0.166 0.000 2.096 48 N HA -0.176 4.564 4.740 0.001 0.000 0.195 48 N C 1.603 177.220 175.510 0.178 0.000 1.017 48 N CA 1.843 54.964 53.050 0.119 0.000 0.870 48 N CB -0.289 38.225 38.487 0.046 0.000 1.024 48 N HN 0.481 nan 8.380 nan 0.000 0.434 49 W N 1.903 123.218 121.300 0.026 0.000 2.348 49 W HA -0.094 4.566 4.660 0.001 0.000 0.324 49 W C 2.311 178.825 176.519 -0.008 0.000 1.209 49 W CA 0.411 57.771 57.345 0.025 0.000 1.275 49 W CB -1.191 28.311 29.460 0.069 0.000 1.175 49 W HN 0.032 nan 8.180 nan 0.000 0.461 50 L N 1.774 123.093 121.223 0.159 0.000 2.034 50 L HA -0.267 4.074 4.340 0.001 0.000 0.217 50 L C 2.429 179.281 176.870 -0.029 0.000 1.077 50 L CA 3.202 58.017 54.840 -0.042 0.000 0.769 50 L CB -1.619 40.407 42.059 -0.056 0.000 0.890 50 L HN 0.067 nan 8.230 nan 0.000 0.435 51 A N -1.329 121.492 122.820 0.001 0.000 1.892 51 A HA -0.264 4.057 4.320 0.001 0.000 0.218 51 A C 2.198 179.773 177.584 -0.014 0.000 1.188 51 A CA 1.990 54.004 52.037 -0.037 0.000 0.631 51 A CB -0.658 18.306 19.000 -0.059 0.000 0.822 51 A HN 0.529 nan 8.150 nan 0.000 0.447 52 E N -0.061 120.166 120.200 0.045 0.000 2.028 52 E HA -0.073 4.278 4.350 0.001 0.000 0.191 52 E C 1.863 178.490 176.600 0.045 0.000 0.988 52 E CA 0.950 57.387 56.400 0.061 0.000 0.799 52 E CB -0.358 29.424 29.700 0.136 0.000 0.755 52 E HN 0.655 nan 8.360 nan 0.000 0.447 53 I N 0.588 121.175 120.570 0.029 0.000 2.064 53 I HA -0.394 3.777 4.170 0.001 0.000 0.234 53 I C 2.309 178.415 176.117 -0.019 0.000 1.019 53 I CA 1.447 62.728 61.300 -0.032 0.000 1.301 53 I CB -0.699 37.216 38.000 -0.141 0.000 1.017 53 I HN 0.135 nan 8.210 nan 0.000 0.392 54 L N -0.006 121.197 121.223 -0.033 0.000 2.034 54 L HA -0.350 3.990 4.340 0.001 0.000 0.217 54 L C 2.851 179.726 176.870 0.008 0.000 1.077 54 L CA 1.684 56.515 54.840 -0.015 0.000 0.769 54 L CB -1.034 41.008 42.059 -0.028 0.000 0.890 54 L HN 0.526 nan 8.230 nan 0.000 0.435 55 C N -0.071 119.224 119.300 -0.007 0.000 2.403 55 C HA -0.178 4.283 4.460 0.001 0.000 0.277 55 C C 2.868 177.883 174.990 0.042 0.000 1.248 55 C CA 0.743 59.753 59.018 -0.013 0.000 1.762 55 C CB -0.830 26.892 27.740 -0.030 0.000 2.014 55 C HN 0.403 nan 8.230 nan 0.000 0.486 56 L N -0.983 120.270 121.223 0.049 0.000 2.056 56 L HA -0.192 4.149 4.340 0.001 0.000 0.207 56 L C 2.530 179.446 176.870 0.077 0.000 1.078 56 L CA 1.312 56.193 54.840 0.069 0.000 0.749 56 L CB -0.529 41.561 42.059 0.052 0.000 0.901 56 L HN 0.290 nan 8.230 nan 0.000 0.433 57 M N -0.594 119.040 119.600 0.057 0.000 2.539 57 M HA -0.346 4.135 4.480 0.001 0.000 0.265 57 M C 2.456 178.808 176.300 0.088 0.000 1.064 57 M CA 2.138 57.471 55.300 0.054 0.000 1.077 57 M CB -0.963 31.663 32.600 0.043 0.000 1.246 57 M HN 0.235 nan 8.290 nan 0.000 0.470 58 H N -0.361 118.706 119.070 -0.005 0.000 2.400 58 H HA -0.134 4.422 4.556 0.001 0.000 0.295 58 H C 1.831 177.165 175.328 0.009 0.000 1.118 58 H CA 2.204 58.244 56.048 -0.012 0.000 1.256 58 H CB -0.316 29.421 29.762 -0.042 0.000 1.365 58 H HN 0.550 nan 8.280 nan 0.000 0.502 59 S N -0.153 115.724 115.700 0.295 0.000 2.558 59 S HA 0.068 4.539 4.470 0.001 0.000 0.217 59 S C 0.850 175.538 174.600 0.147 0.000 0.975 59 S CA 0.197 58.561 58.200 0.273 0.000 0.912 59 S CB 0.085 63.458 63.200 0.288 0.000 0.776 59 S HN 0.412 nan 8.310 nan 0.000 0.526 60 K N 1.032 121.487 120.400 0.091 0.000 3.148 60 K HA -0.207 4.113 4.320 0.001 0.000 0.267 60 K C 0.995 177.627 176.600 0.055 0.000 0.996 60 K CA 0.232 56.550 56.287 0.052 0.000 0.737 60 K CB -1.882 30.635 32.500 0.027 0.000 1.308 60 K HN 0.840 nan 8.250 nan 0.000 0.470 61 G N 0.538 109.376 108.800 0.064 0.000 2.611 61 G HA2 -0.337 3.624 3.960 0.001 0.000 0.208 61 G HA3 -0.337 3.624 3.960 0.001 0.000 0.208 61 G C -0.082 174.856 174.900 0.064 0.000 1.201 61 G CA 0.101 45.233 45.100 0.054 0.000 0.739 61 G HN 0.559 nan 8.290 nan 0.000 0.528 62 D N 1.995 122.441 120.400 0.077 0.000 2.455 62 D HA 0.466 5.107 4.640 0.001 0.000 0.265 62 D C 1.400 177.756 176.300 0.092 0.000 1.284 62 D CA 1.073 55.116 54.000 0.072 0.000 0.944 62 D CB 0.526 41.378 40.800 0.087 0.000 1.121 62 D HN 0.783 nan 8.370 nan 0.000 0.525 63 A N 4.938 127.792 122.820 0.056 0.000 2.259 63 A HA -0.033 4.287 4.320 0.001 0.000 0.208 63 A C 1.988 179.597 177.584 0.041 0.000 1.201 63 A CA 0.015 52.087 52.037 0.060 0.000 0.824 63 A CB -0.093 18.930 19.000 0.038 0.000 0.838 63 A HN 0.475 nan 8.150 nan 0.000 0.485 64 K N -0.093 120.305 120.400 -0.002 0.000 1.991 64 K HA -0.227 4.093 4.320 0.001 0.000 0.212 64 K C 1.603 178.166 176.600 -0.061 0.000 1.049 64 K CA 1.715 57.946 56.287 -0.093 0.000 0.932 64 K CB -0.535 31.832 32.500 -0.221 0.000 0.717 64 K HN 0.762 nan 8.250 nan 0.000 0.441 65 W N 1.634 122.932 121.300 -0.004 0.000 2.311 65 W HA -0.217 4.444 4.660 0.001 0.000 0.326 65 W C 2.131 178.629 176.519 -0.035 0.000 1.239 65 W CA 0.372 57.708 57.345 -0.016 0.000 1.258 65 W CB -0.388 29.064 29.460 -0.013 0.000 1.165 65 W HN -0.013 nan 8.180 nan 0.000 0.466 66 I N 0.171 120.887 120.570 0.244 0.000 2.290 66 I HA -0.336 3.835 4.170 0.001 0.000 0.253 66 I C 2.252 178.397 176.117 0.047 0.000 1.112 66 I CA 1.642 63.003 61.300 0.101 0.000 1.377 66 I CB -1.872 36.172 38.000 0.074 0.000 1.060 66 I HN 0.244 nan 8.210 nan 0.000 0.428 67 Q N 0.771 120.598 119.800 0.045 0.000 2.096 67 Q HA -0.039 4.301 4.340 0.001 0.000 0.197 67 Q C 1.990 177.992 176.000 0.002 0.000 0.964 67 Q CA 1.593 57.400 55.803 0.006 0.000 0.838 67 Q CB -0.122 28.612 28.738 -0.007 0.000 0.906 67 Q HN 0.676 nan 8.270 nan 0.000 0.444 68 S N -0.874 114.841 115.700 0.025 0.000 2.618 68 S HA 0.353 4.824 4.470 0.001 0.000 0.242 68 S C -0.060 174.574 174.600 0.056 0.000 0.972 68 S CA -0.506 57.711 58.200 0.029 0.000 1.004 68 S CB 0.154 63.360 63.200 0.010 0.000 0.778 68 S HN -0.060 nan 8.310 nan 0.000 0.459 69 V N 1.722 121.648 119.914 0.020 0.000 2.697 69 V HA 0.413 4.533 4.120 0.001 0.000 0.300 69 V C -2.856 173.134 176.094 -0.174 0.000 1.115 69 V CA -1.820 60.467 62.300 -0.023 0.000 0.912 69 V CB 2.222 34.067 31.823 0.038 0.000 1.024 69 V HN 0.144 nan 8.190 nan 0.000 0.431 70 P HA 0.190 nan 4.420 nan 0.000 0.265 70 P C 1.277 178.120 177.300 -0.761 0.000 1.193 70 P CA 0.007 62.624 63.100 -0.804 0.000 0.765 70 P CB 0.606 31.480 31.700 -1.378 0.000 0.823 71 I N 2.494 122.717 120.570 -0.579 0.000 2.248 71 I HA -0.256 3.914 4.170 0.001 0.000 0.248 71 I C 1.394 177.399 176.117 -0.187 0.000 1.107 71 I CA 1.327 62.458 61.300 -0.282 0.000 1.373 71 I CB -0.689 37.243 38.000 -0.115 0.000 1.055 71 I HN 0.362 nan 8.210 nan 0.000 0.418 72 W N 1.554 122.961 121.300 0.177 0.000 2.387 72 W HA -0.055 4.605 4.660 0.001 0.000 0.272 72 W C 1.877 178.457 176.519 0.101 0.000 1.224 72 W CA 1.195 58.667 57.345 0.212 0.000 1.210 72 W CB -1.051 28.683 29.460 0.457 0.000 1.125 72 W HN 0.187 nan 8.180 nan 0.000 0.572 73 E N 0.249 120.451 120.200 0.004 0.000 2.127 73 E HA -0.054 4.297 4.350 0.001 0.000 0.191 73 E C 2.434 179.008 176.600 -0.044 0.000 0.964 73 E CA 0.196 56.628 56.400 0.052 0.000 0.832 73 E CB -0.154 29.550 29.700 0.007 0.000 0.790 73 E HN 0.040 nan 8.360 nan 0.000 0.465 74 R N 0.771 121.197 120.500 -0.122 0.000 2.080 74 R HA -0.013 4.327 4.340 0.001 0.000 0.236 74 R C 1.200 177.431 176.300 -0.115 0.000 1.137 74 R CA 0.855 56.877 56.100 -0.131 0.000 0.943 74 R CB -0.403 29.814 30.300 -0.139 0.000 0.846 74 R HN -0.042 nan 8.270 nan 0.000 0.431 75 S N 0.954 116.575 115.700 -0.133 0.000 2.279 75 S HA 0.363 4.834 4.470 0.001 0.000 0.176 75 S C -2.654 171.823 174.600 -0.205 0.000 1.554 75 S CA -1.619 56.498 58.200 -0.138 0.000 1.242 75 S CB 1.000 64.086 63.200 -0.190 0.000 1.163 75 S HN -0.142 nan 8.310 nan 0.000 0.449 76 P HA 0.019 nan 4.420 nan 0.000 0.269 76 P C -0.670 176.667 177.300 0.061 0.000 1.211 76 P CA -0.076 63.068 63.100 0.075 0.000 0.781 76 P CB 0.379 32.141 31.700 0.104 0.000 0.877 77 W N 2.854 124.292 121.300 0.231 0.000 2.283 77 W HA 0.135 4.795 4.660 0.001 0.000 0.317 77 W C 1.542 178.171 176.519 0.182 0.000 1.042 77 W CA -0.231 57.262 57.345 0.246 0.000 1.348 77 W CB 1.043 30.662 29.460 0.264 0.000 1.216 77 W HN 0.231 nan 8.180 nan 0.000 0.404 78 V N 5.351 125.505 119.914 0.401 0.000 2.233 78 V HA -0.366 3.754 4.120 0.001 0.000 0.252 78 V C 2.207 178.387 176.094 0.143 0.000 1.063 78 V CA 2.959 65.341 62.300 0.135 0.000 1.032 78 V CB -0.145 31.774 31.823 0.161 0.000 0.645 78 V HN 0.641 nan 8.190 nan 0.000 0.446 79 E N 1.553 121.921 120.200 0.280 0.000 2.187 79 E HA -0.197 4.153 4.350 0.001 0.000 0.199 79 E C 1.501 178.145 176.600 0.073 0.000 1.004 79 E CA 1.343 57.886 56.400 0.238 0.000 0.813 79 E CB -0.824 29.186 29.700 0.517 0.000 0.736 79 E HN 0.790 nan 8.360 nan 0.000 0.468 80 S N 0.521 116.224 115.700 0.006 0.000 2.603 80 S HA 0.049 4.519 4.470 0.001 0.000 0.268 80 S C 1.009 175.517 174.600 -0.154 0.000 1.317 80 S CA -0.706 57.274 58.200 -0.366 0.000 1.012 80 S CB 1.828 64.842 63.200 -0.310 0.000 0.926 80 S HN 0.037 nan 8.310 nan 0.000 0.539 81 E N 1.345 121.425 120.200 -0.200 0.000 2.000 81 E HA -0.134 4.217 4.350 0.001 0.000 0.199 81 E C 2.153 178.777 176.600 0.040 0.000 1.011 81 E CA 1.328 57.697 56.400 -0.052 0.000 0.836 81 E CB -0.548 29.124 29.700 -0.046 0.000 0.778 81 E HN 0.708 nan 8.360 nan 0.000 0.462 82 I N 1.142 121.735 120.570 0.038 0.000 2.143 82 I HA -0.260 3.910 4.170 0.001 0.000 0.245 82 I C 2.460 178.642 176.117 0.109 0.000 1.068 82 I CA 1.735 63.087 61.300 0.086 0.000 1.326 82 I CB -1.947 36.115 38.000 0.103 0.000 1.028 82 I HN 0.170 nan 8.210 nan 0.000 0.412 83 G N -0.110 108.766 108.800 0.127 0.000 2.586 83 G HA2 -0.358 3.603 3.960 0.001 0.000 0.218 83 G HA3 -0.358 3.603 3.960 0.001 0.000 0.218 83 G C 1.738 176.673 174.900 0.059 0.000 1.216 83 G CA 1.255 46.441 45.100 0.142 0.000 0.786 83 G HN 0.368 nan 8.290 nan 0.000 0.583 84 Y N 1.756 122.007 120.300 -0.081 0.000 2.049 84 Y HA -0.198 4.353 4.550 0.001 0.000 0.277 84 Y C 3.363 179.245 175.900 -0.030 0.000 1.143 84 Y CA 2.619 60.644 58.100 -0.126 0.000 1.115 84 Y CB -0.738 37.642 38.460 -0.132 0.000 0.975 84 Y HN 0.250 nan 8.280 nan 0.000 0.487 85 T N 0.702 115.368 114.554 0.187 0.000 2.653 85 T HA -0.387 3.964 4.350 0.001 0.000 0.267 85 T C 1.924 176.634 174.700 0.017 0.000 1.037 85 T CA 1.999 64.163 62.100 0.107 0.000 1.159 85 T CB -1.041 67.889 68.868 0.102 0.000 0.859 85 T HN 0.544 nan 8.240 nan 0.000 0.449 86 A N 1.114 123.945 122.820 0.017 0.000 1.826 86 A HA 0.096 4.417 4.320 0.001 0.000 0.214 86 A C 2.220 179.767 177.584 -0.061 0.000 1.212 86 A CA 1.098 53.134 52.037 -0.001 0.000 0.605 86 A CB -1.085 17.937 19.000 0.036 0.000 0.861 86 A HN 0.328 nan 8.150 nan 0.000 0.447 87 L N 0.539 121.701 121.223 -0.103 0.000 2.113 87 L HA -0.280 4.060 4.340 0.001 0.000 0.221 87 L C 2.688 179.475 176.870 -0.139 0.000 1.084 87 L CA 2.588 57.324 54.840 -0.173 0.000 0.787 87 L CB -0.865 41.015 42.059 -0.299 0.000 0.893 87 L HN 0.403 nan 8.230 nan 0.000 0.440 88 S N -0.918 114.687 115.700 -0.159 0.000 2.371 88 S HA -0.149 4.322 4.470 0.001 0.000 0.224 88 S C 1.334 175.870 174.600 -0.106 0.000 1.029 88 S CA 1.116 59.219 58.200 -0.160 0.000 0.978 88 S CB -0.355 62.691 63.200 -0.256 0.000 0.833 88 S HN 0.749 nan 8.310 nan 0.000 0.466 89 E N 1.460 121.615 120.200 -0.075 0.000 2.321 89 E HA 0.094 4.444 4.350 0.001 0.000 0.189 89 E C -0.574 176.001 176.600 -0.042 0.000 1.125 89 E CA 0.053 56.427 56.400 -0.043 0.000 1.005 89 E CB -0.207 29.482 29.700 -0.018 0.000 1.140 89 E HN 0.119 nan 8.360 nan 0.000 0.457 90 T N 0.999 115.517 114.554 -0.060 0.000 2.888 90 T HA 0.236 4.587 4.350 0.001 0.000 0.284 90 T C -0.319 174.350 174.700 -0.051 0.000 1.017 90 T CA -0.875 61.193 62.100 -0.054 0.000 1.022 90 T CB 1.780 70.608 68.868 -0.067 0.000 1.013 90 T HN 0.096 nan 8.240 nan 0.000 0.465 91 E N 1.085 121.262 120.200 -0.039 0.000 2.318 91 E HA 0.423 4.773 4.350 0.001 0.000 0.265 91 E C -0.124 176.463 176.600 -0.021 0.000 1.069 91 E CA -0.321 56.062 56.400 -0.029 0.000 0.893 91 E CB 1.409 31.097 29.700 -0.021 0.000 1.076 91 E HN 0.440 nan 8.360 nan 0.000 0.414 92 S N 0.928 116.621 115.700 -0.012 0.000 2.651 92 S HA 0.486 4.957 4.470 0.001 0.000 0.291 92 S C -2.006 172.603 174.600 0.014 0.000 1.141 92 S CA -1.275 56.928 58.200 0.005 0.000 1.027 92 S CB 0.542 63.745 63.200 0.005 0.000 1.043 92 S HN 0.321 nan 8.310 nan 0.000 0.530 93 P HA 0.355 nan 4.420 nan 0.000 0.274 93 P C -1.084 176.249 177.300 0.054 0.000 1.260 93 P CA -0.307 62.821 63.100 0.047 0.000 0.793 93 P CB 0.454 32.187 31.700 0.055 0.000 1.048 94 R N -0.931 119.627 120.500 0.097 0.000 2.740 94 R HA 0.699 5.039 4.340 0.001 0.000 0.273 94 R C -1.121 175.320 176.300 0.236 0.000 0.998 94 R CA -0.966 55.210 56.100 0.126 0.000 0.900 94 R CB 1.771 32.130 30.300 0.098 0.000 1.223 94 R HN 0.396 nan 8.270 nan 0.000 0.466 95 L N 2.762 124.132 121.223 0.245 0.000 2.431 95 L HA 0.722 5.062 4.340 0.001 0.000 0.266 95 L C -1.743 175.361 176.870 0.389 0.000 0.978 95 L CA -0.406 54.585 54.840 0.252 0.000 0.822 95 L CB 1.645 43.743 42.059 0.065 0.000 1.310 95 L HN 0.631 nan 8.230 nan 0.000 0.409 96 F N 0.796 120.718 119.950 -0.046 0.000 2.713 96 F HA 0.842 5.369 4.527 0.001 0.000 0.311 96 F C -0.809 174.892 175.800 -0.164 0.000 1.141 96 F CA -1.092 56.847 58.000 -0.102 0.000 0.939 96 F CB 0.690 39.680 39.000 -0.017 0.000 1.325 96 F HN 0.368 nan 8.300 nan 0.000 0.453 97 S N 0.255 115.822 115.700 -0.222 0.000 2.722 97 S HA 0.803 5.273 4.470 0.001 0.000 0.292 97 S C -0.788 173.740 174.600 -0.120 0.000 1.135 97 S CA -0.695 57.256 58.200 -0.415 0.000 1.003 97 S CB 1.523 64.163 63.200 -0.934 0.000 1.067 97 S HN 0.901 nan 8.310 nan 0.000 0.546 98 S N -0.501 115.151 115.700 -0.080 0.000 2.582 98 S HA 0.293 4.763 4.470 0.001 0.000 0.287 98 S C -0.798 173.788 174.600 -0.022 0.000 1.146 98 S CA -0.639 57.679 58.200 0.196 0.000 0.941 98 S CB 0.432 63.851 63.200 0.366 0.000 1.115 98 S HN 0.785 nan 8.310 nan 0.000 0.458 99 H N 3.585 122.914 119.070 0.431 0.000 2.575 99 H HA 0.299 4.855 4.556 0.001 0.000 0.267 99 H C 0.485 176.176 175.328 0.605 0.000 0.966 99 H CA 0.022 56.217 56.048 0.244 0.000 1.165 99 H CB 0.211 29.741 29.762 -0.386 0.000 1.433 99 H HN 0.422 nan 8.280 nan 0.000 0.544 100 L N 4.366 126.024 121.223 0.725 0.000 2.615 100 L HA -0.041 4.300 4.340 0.001 0.000 0.284 100 L C -1.783 175.482 176.870 0.659 0.000 1.237 100 L CA -1.008 54.267 54.840 0.725 0.000 0.905 100 L CB 0.135 42.632 42.059 0.731 0.000 1.149 100 L HN -0.012 nan 8.230 nan 0.000 0.499 101 P HA 0.042 nan 4.420 nan 0.000 0.276 101 P C 0.867 178.145 177.300 -0.038 0.000 1.244 101 P CA -0.576 62.596 63.100 0.120 0.000 0.801 101 P CB 1.235 33.015 31.700 0.135 0.000 1.006 102 I N 1.917 122.096 120.570 -0.651 0.000 2.132 102 I HA -0.340 3.831 4.170 0.001 0.000 0.238 102 I C 2.311 178.278 176.117 -0.250 0.000 1.012 102 I CA 2.136 62.832 61.300 -1.007 0.000 1.288 102 I CB -1.111 36.232 38.000 -1.094 0.000 0.997 102 I HN 0.502 nan 8.210 nan 0.000 0.402 103 Q N 0.122 119.826 119.800 -0.160 0.000 2.449 103 Q HA -0.193 4.147 4.340 0.001 0.000 0.214 103 Q C 1.782 177.831 176.000 0.081 0.000 0.986 103 Q CA 1.749 57.520 55.803 -0.052 0.000 0.893 103 Q CB -0.737 27.964 28.738 -0.062 0.000 0.940 103 Q HN 0.659 nan 8.270 nan 0.000 0.477 104 L N -0.601 120.737 121.223 0.192 0.000 2.693 104 L HA 0.311 4.651 4.340 0.001 0.000 0.235 104 L C 0.302 177.408 176.870 0.393 0.000 1.127 104 L CA -0.558 54.457 54.840 0.292 0.000 0.914 104 L CB 0.230 42.499 42.059 0.350 0.000 1.193 104 L HN 0.003 nan 8.230 nan 0.000 0.502 105 F N 3.842 123.957 119.950 0.275 0.000 2.484 105 F HA 0.227 4.755 4.527 0.001 0.000 0.360 105 F C -1.571 174.511 175.800 0.470 0.000 1.101 105 F CA -3.076 55.155 58.000 0.386 0.000 1.251 105 F CB 0.390 39.633 39.000 0.404 0.000 1.132 105 F HN -0.157 nan 8.300 nan 0.000 0.570 106 P HA -0.106 nan 4.420 nan 0.000 0.260 106 P C -0.238 177.326 177.300 0.441 0.000 1.172 106 P CA 0.351 63.552 63.100 0.170 0.000 0.760 106 P CB 0.397 32.184 31.700 0.144 0.000 0.773 107 K N 2.175 122.818 120.400 0.405 0.000 2.160 107 K HA -0.141 4.179 4.320 0.001 0.000 0.206 107 K C 2.035 178.963 176.600 0.547 0.000 1.047 107 K CA 1.947 58.506 56.287 0.453 0.000 0.930 107 K CB -0.573 32.036 32.500 0.181 0.000 0.720 107 K HN 0.548 nan 8.250 nan 0.000 0.450 108 S N 0.779 116.684 115.700 0.343 0.000 2.571 108 S HA -0.166 4.305 4.470 0.001 0.000 0.245 108 S C 1.617 176.373 174.600 0.260 0.000 0.976 108 S CA 0.690 59.035 58.200 0.240 0.000 0.954 108 S CB -0.528 62.753 63.200 0.134 0.000 0.756 108 S HN 0.430 nan 8.310 nan 0.000 0.535 109 F N 1.663 121.724 119.950 0.185 0.000 2.317 109 F HA 0.291 4.819 4.527 0.001 0.000 0.293 109 F C 1.186 176.933 175.800 -0.088 0.000 1.085 109 F CA -0.046 57.966 58.000 0.020 0.000 1.390 109 F CB -0.261 38.740 39.000 0.002 0.000 1.077 109 F HN 0.165 nan 8.300 nan 0.000 0.517 110 F N 0.856 120.750 119.950 -0.094 0.000 2.604 110 F HA -0.007 4.520 4.527 0.001 0.000 0.298 110 F C 2.634 178.317 175.800 -0.196 0.000 1.131 110 F CA 0.762 58.607 58.000 -0.258 0.000 1.457 110 F CB -1.297 37.710 39.000 0.012 0.000 1.095 110 F HN 0.151 nan 8.300 nan 0.000 0.574 111 S N -0.680 115.037 115.700 0.028 0.000 2.355 111 S HA -0.010 4.460 4.470 0.001 0.000 0.216 111 S C 1.376 175.940 174.600 -0.061 0.000 1.037 111 S CA 0.191 58.398 58.200 0.012 0.000 0.955 111 S CB -1.055 62.178 63.200 0.054 0.000 0.877 111 S HN 0.286 nan 8.310 nan 0.000 0.488 112 S N 1.707 117.364 115.700 -0.073 0.000 2.612 112 S HA 0.275 4.746 4.470 0.001 0.000 0.253 112 S C 0.441 174.967 174.600 -0.124 0.000 1.346 112 S CA -0.469 57.694 58.200 -0.063 0.000 0.976 112 S CB 0.283 63.490 63.200 0.011 0.000 0.949 112 S HN 0.468 nan 8.310 nan 0.000 0.584 113 K N 0.125 120.496 120.400 -0.048 0.000 2.358 113 K HA 0.341 4.662 4.320 0.001 0.000 0.200 113 K C 0.811 177.432 176.600 0.036 0.000 1.030 113 K CA 0.250 56.517 56.287 -0.033 0.000 1.097 113 K CB 0.133 32.621 32.500 -0.020 0.000 0.862 113 K HN 0.746 nan 8.250 nan 0.000 0.534 114 A N 2.293 125.171 122.820 0.097 0.000 2.653 114 A HA -0.135 4.185 4.320 0.001 0.000 0.227 114 A C -0.328 177.408 177.584 0.253 0.000 1.066 114 A CA 0.728 52.879 52.037 0.190 0.000 0.771 114 A CB 0.012 19.193 19.000 0.301 0.000 0.980 114 A HN 0.218 nan 8.150 nan 0.000 0.507 115 K N 0.510 121.025 120.400 0.192 0.000 2.213 115 K HA 0.567 4.888 4.320 0.001 0.000 0.270 115 K C -1.122 175.637 176.600 0.266 0.000 1.002 115 K CA -0.450 55.971 56.287 0.225 0.000 0.868 115 K CB 2.009 34.519 32.500 0.016 0.000 1.093 115 K HN 0.336 nan 8.250 nan 0.000 0.454 116 V N 5.319 125.428 119.914 0.325 0.000 2.588 116 V HA 0.454 4.574 4.120 0.001 0.000 0.304 116 V C -0.896 175.115 176.094 -0.139 0.000 1.042 116 V CA -0.794 61.530 62.300 0.039 0.000 0.877 116 V CB 1.480 33.273 31.823 -0.051 0.000 0.996 116 V HN 0.619 nan 8.190 nan 0.000 0.425 117 I N 5.725 126.118 120.570 -0.294 0.000 2.404 117 I HA 0.396 4.566 4.170 0.001 0.000 0.293 117 I C -1.293 174.541 176.117 -0.471 0.000 0.992 117 I CA -0.784 60.233 61.300 -0.471 0.000 1.149 117 I CB 1.562 39.345 38.000 -0.361 0.000 1.315 117 I HN 0.617 nan 8.210 nan 0.000 0.446 118 Y N 7.575 127.450 120.300 -0.709 0.000 2.686 118 Y HA 0.427 4.978 4.550 0.001 0.000 0.331 118 Y C -0.876 174.833 175.900 -0.318 0.000 0.996 118 Y CA -1.152 56.621 58.100 -0.545 0.000 1.293 118 Y CB 1.104 39.196 38.460 -0.612 0.000 1.092 118 Y HN 0.494 nan 8.280 nan 0.000 0.524 119 L N 8.092 129.116 121.223 -0.333 0.000 2.325 119 L HA 0.369 4.709 4.340 0.001 0.000 0.284 119 L C -0.335 176.495 176.870 -0.066 0.000 1.089 119 L CA -0.184 54.581 54.840 -0.125 0.000 0.836 119 L CB 0.184 42.188 42.059 -0.092 0.000 1.184 119 L HN 0.735 nan 8.230 nan 0.000 0.444 120 M N 5.525 125.260 119.600 0.225 0.000 2.367 120 M HA 0.583 5.063 4.480 0.001 0.000 0.339 120 M C -0.748 175.842 176.300 0.482 0.000 1.177 120 M CA -0.414 55.143 55.300 0.429 0.000 1.068 120 M CB 1.368 34.384 32.600 0.693 0.000 1.602 120 M HN 0.767 nan 8.290 nan 0.000 0.457 121 R N 2.616 123.364 120.500 0.414 0.000 2.795 121 R HA 0.330 4.670 4.340 0.001 0.000 0.275 121 R C -0.885 175.163 176.300 -0.421 0.000 0.981 121 R CA -0.801 55.389 56.100 0.148 0.000 0.917 121 R CB 1.350 31.633 30.300 -0.027 0.000 1.202 121 R HN 0.953 nan 8.270 nan 0.000 0.469 122 N N 4.274 122.352 118.700 -1.036 0.000 2.365 122 N HA -0.038 4.703 4.740 0.001 0.000 0.265 122 N C -1.645 173.128 175.510 -1.228 0.000 1.288 122 N CA -1.137 50.738 53.050 -1.959 0.000 0.869 122 N CB 1.030 38.701 38.487 -1.360 0.000 1.071 122 N HN 0.423 nan 8.380 nan 0.000 0.480 123 P HA -0.188 nan 4.420 nan 0.000 0.215 123 P C 0.926 177.619 177.300 -1.012 0.000 1.153 123 P CA 1.453 63.731 63.100 -1.370 0.000 0.853 123 P CB 0.272 30.858 31.700 -1.856 0.000 0.788 124 R N -0.162 119.658 120.500 -1.133 0.000 2.103 124 R HA -0.137 4.204 4.340 0.001 0.000 0.242 124 R C 2.063 177.982 176.300 -0.636 0.000 1.142 124 R CA 1.739 57.121 56.100 -1.196 0.000 0.960 124 R CB -0.736 28.300 30.300 -2.107 0.000 0.858 124 R HN 0.259 nan 8.270 nan 0.000 0.439 125 D N -0.118 119.947 120.400 -0.558 0.000 2.224 125 D HA -0.064 4.576 4.640 0.001 0.000 0.205 125 D C 1.875 178.041 176.300 -0.224 0.000 0.965 125 D CA 0.756 54.627 54.000 -0.216 0.000 0.852 125 D CB 0.105 40.795 40.800 -0.183 0.000 0.947 125 D HN 0.038 nan 8.370 nan 0.000 0.494 126 V N 1.336 121.039 119.914 -0.351 0.000 2.453 126 V HA -0.145 3.976 4.120 0.001 0.000 0.247 126 V C 2.519 178.514 176.094 -0.164 0.000 1.048 126 V CA 0.755 62.941 62.300 -0.191 0.000 1.049 126 V CB -0.259 31.495 31.823 -0.115 0.000 0.672 126 V HN 0.186 nan 8.190 nan 0.000 0.457 127 L N -0.407 120.498 121.223 -0.530 0.000 1.989 127 L HA -0.182 4.159 4.340 0.001 0.000 0.211 127 L C 2.390 179.216 176.870 -0.072 0.000 1.071 127 L CA 1.730 56.137 54.840 -0.721 0.000 0.749 127 L CB -0.142 41.319 42.059 -0.996 0.000 0.890 127 L HN 0.162 nan 8.230 nan 0.000 0.431 128 V N -0.856 119.115 119.914 0.095 0.000 2.216 128 V HA -0.334 3.786 4.120 0.001 0.000 0.242 128 V C 2.632 178.885 176.094 0.265 0.000 1.042 128 V CA 2.026 64.495 62.300 0.280 0.000 0.991 128 V CB -0.834 31.140 31.823 0.250 0.000 0.633 128 V HN 0.611 nan 8.190 nan 0.000 0.449 129 S N 0.284 116.081 115.700 0.162 0.000 2.389 129 S HA -0.252 4.219 4.470 0.001 0.000 0.231 129 S C 2.005 176.676 174.600 0.119 0.000 1.052 129 S CA 2.243 60.523 58.200 0.134 0.000 1.053 129 S CB -0.958 62.239 63.200 -0.004 0.000 0.886 129 S HN 0.712 nan 8.310 nan 0.000 0.456 130 G N 0.014 108.873 108.800 0.099 0.000 2.511 130 G HA2 -0.251 3.709 3.960 0.001 0.000 0.216 130 G HA3 -0.251 3.709 3.960 0.001 0.000 0.216 130 G C 1.129 176.082 174.900 0.088 0.000 1.218 130 G CA 1.156 46.348 45.100 0.153 0.000 0.788 130 G HN 0.627 nan 8.290 nan 0.000 0.560 131 Y N 1.235 121.306 120.300 -0.381 0.000 1.938 131 Y HA -0.323 4.228 4.550 0.001 0.000 0.253 131 Y C 2.583 178.213 175.900 -0.451 0.000 1.163 131 Y CA 2.339 59.853 58.100 -0.975 0.000 1.086 131 Y CB -1.037 36.901 38.460 -0.869 0.000 0.928 131 Y HN 0.175 nan 8.280 nan 0.000 0.493 132 F N -0.710 119.104 119.950 -0.226 0.000 2.087 132 F HA -0.280 4.247 4.527 0.001 0.000 0.299 132 F C 2.343 178.042 175.800 -0.168 0.000 1.100 132 F CA 2.004 59.850 58.000 -0.257 0.000 1.226 132 F CB -1.408 37.573 39.000 -0.031 0.000 0.983 132 F HN 0.239 nan 8.300 nan 0.000 0.479 133 F N -0.722 119.197 119.950 -0.052 0.000 2.075 133 F HA -0.215 4.313 4.527 0.001 0.000 0.297 133 F C 2.140 177.901 175.800 -0.066 0.000 1.113 133 F CA 1.610 59.522 58.000 -0.146 0.000 1.218 133 F CB -0.832 37.928 39.000 -0.399 0.000 0.984 133 F HN -0.056 nan 8.300 nan 0.000 0.472 134 W N 1.295 122.637 121.300 0.070 0.000 2.425 134 W HA -0.118 4.542 4.660 0.001 0.000 0.277 134 W C 2.336 178.856 176.519 0.001 0.000 1.231 134 W CA 0.782 58.167 57.345 0.067 0.000 1.248 134 W CB -0.209 29.384 29.460 0.221 0.000 1.117 134 W HN 0.073 nan 8.180 nan 0.000 0.568 135 K N 0.163 120.591 120.400 0.047 0.000 2.288 135 K HA -0.112 4.209 4.320 0.001 0.000 0.201 135 K C 1.229 177.808 176.600 -0.035 0.000 1.048 135 K CA 1.440 57.687 56.287 -0.066 0.000 0.956 135 K CB -0.580 31.674 32.500 -0.410 0.000 0.746 135 K HN 0.176 nan 8.250 nan 0.000 0.461 136 N N -0.398 118.263 118.700 -0.066 0.000 2.251 136 N HA 0.018 4.759 4.740 0.001 0.000 0.217 136 N C -1.231 174.210 175.510 -0.114 0.000 1.124 136 N CA -0.583 52.404 53.050 -0.106 0.000 0.843 136 N CB 0.310 38.713 38.487 -0.140 0.000 1.024 136 N HN 0.206 nan 8.380 nan 0.000 0.501 137 W N 2.376 123.596 121.300 -0.134 0.000 2.349 137 W HA 0.331 4.991 4.660 0.001 0.000 0.309 137 W C -0.033 176.473 176.519 -0.022 0.000 1.083 137 W CA -0.671 56.644 57.345 -0.049 0.000 1.224 137 W CB 0.825 30.415 29.460 0.217 0.000 1.256 137 W HN -0.213 nan 8.180 nan 0.000 0.461 138 K N 4.735 124.827 120.400 -0.512 0.000 2.350 138 K HA 0.144 4.464 4.320 0.001 0.000 0.279 138 K C -0.486 175.926 176.600 -0.314 0.000 1.027 138 K CA 0.058 55.991 56.287 -0.589 0.000 0.969 138 K CB 0.136 32.101 32.500 -0.891 0.000 0.954 138 K HN 0.505 nan 8.250 nan 0.000 0.474 139 F N 1.696 121.658 119.950 0.019 0.000 2.986 139 F HA -0.211 4.316 4.527 0.001 0.000 0.309 139 F C -0.244 175.669 175.800 0.188 0.000 0.884 139 F CA 0.504 58.553 58.000 0.082 0.000 1.263 139 F CB -2.165 36.857 39.000 0.037 0.000 1.315 139 F HN 0.467 nan 8.300 nan 0.000 0.595 140 I N -3.171 117.590 120.570 0.318 0.000 2.913 140 I HA 0.496 4.667 4.170 0.001 0.000 0.302 140 I C 0.209 176.454 176.117 0.213 0.000 1.246 140 I CA -1.607 59.856 61.300 0.273 0.000 1.010 140 I CB 1.958 40.124 38.000 0.276 0.000 1.259 140 I HN -0.016 nan 8.210 nan 0.000 0.434 141 K N 2.769 123.276 120.400 0.177 0.000 2.542 141 K HA 0.107 4.427 4.320 0.001 0.000 0.276 141 K C -0.808 175.968 176.600 0.293 0.000 0.963 141 K CA 0.446 56.843 56.287 0.184 0.000 0.975 141 K CB 0.538 33.059 32.500 0.035 0.000 0.901 141 K HN 0.569 nan 8.250 nan 0.000 0.506 142 K N 3.115 123.750 120.400 0.393 0.000 2.426 142 K HA 0.392 4.713 4.320 0.001 0.000 0.251 142 K C -2.651 174.201 176.600 0.421 0.000 0.941 142 K CA -2.041 54.489 56.287 0.405 0.000 0.808 142 K CB 1.763 34.389 32.500 0.210 0.000 1.265 142 K HN 0.440 nan 8.250 nan 0.000 0.432 143 P HA 0.163 nan 4.420 nan 0.000 0.279 143 P C 0.193 177.450 177.300 -0.072 0.000 1.239 143 P CA -0.452 62.444 63.100 -0.340 0.000 0.789 143 P CB 0.650 32.167 31.700 -0.305 0.000 0.933 144 K N 0.553 120.895 120.400 -0.096 0.000 2.366 144 K HA 0.106 4.427 4.320 0.001 0.000 0.198 144 K C 0.126 176.732 176.600 0.009 0.000 1.044 144 K CA 0.376 56.659 56.287 -0.006 0.000 0.973 144 K CB -0.010 32.492 32.500 0.004 0.000 0.767 144 K HN 0.462 nan 8.250 nan 0.000 0.475 145 S N -1.022 114.664 115.700 -0.023 0.000 2.547 145 S HA 0.074 4.544 4.470 0.001 0.000 0.270 145 S C -0.149 174.485 174.600 0.056 0.000 1.150 145 S CA -1.100 57.130 58.200 0.050 0.000 0.850 145 S CB 0.408 63.616 63.200 0.014 0.000 1.118 145 S HN 0.382 nan 8.310 nan 0.000 0.461 146 W N 2.094 123.334 121.300 -0.100 0.000 2.387 146 W HA -0.121 4.540 4.660 0.001 0.000 0.272 146 W C 0.502 176.860 176.519 -0.267 0.000 1.224 146 W CA 2.081 59.173 57.345 -0.421 0.000 1.210 146 W CB -0.446 28.619 29.460 -0.658 0.000 1.125 146 W HN 0.860 nan 8.180 nan 0.000 0.572 147 E N 0.575 120.660 120.200 -0.193 0.000 2.107 147 E HA -0.204 4.147 4.350 0.001 0.000 0.191 147 E C 1.986 178.430 176.600 -0.261 0.000 0.982 147 E CA 1.867 58.112 56.400 -0.258 0.000 0.809 147 E CB -0.559 29.093 29.700 -0.080 0.000 0.756 147 E HN 0.477 nan 8.360 nan 0.000 0.459 148 E N -0.812 119.218 120.200 -0.282 0.000 2.072 148 E HA -0.193 4.157 4.350 0.001 0.000 0.190 148 E C 1.772 177.957 176.600 -0.692 0.000 0.982 148 E CA 0.624 56.740 56.400 -0.472 0.000 0.803 148 E CB -0.172 29.189 29.700 -0.565 0.000 0.755 148 E HN 0.337 nan 8.360 nan 0.000 0.453 149 Y N -0.109 119.822 120.300 -0.615 0.000 2.181 149 Y HA -0.245 4.305 4.550 0.001 0.000 0.288 149 Y C 1.882 177.628 175.900 -0.257 0.000 1.146 149 Y CA 1.902 59.783 58.100 -0.366 0.000 1.164 149 Y CB -0.349 38.083 38.460 -0.046 0.000 0.982 149 Y HN 0.191 nan 8.280 nan 0.000 0.515 150 F N 1.189 120.815 119.950 -0.540 0.000 2.161 150 F HA -0.248 4.279 4.527 0.001 0.000 0.300 150 F C 2.118 177.791 175.800 -0.211 0.000 1.089 150 F CA 2.023 59.688 58.000 -0.559 0.000 1.282 150 F CB -0.220 38.272 39.000 -0.846 0.000 1.010 150 F HN 0.081 nan 8.300 nan 0.000 0.485 151 E N -0.181 119.965 120.200 -0.091 0.000 2.047 151 E HA -0.231 4.120 4.350 0.001 0.000 0.191 151 E C 2.174 178.818 176.600 0.073 0.000 0.987 151 E CA 1.436 57.830 56.400 -0.011 0.000 0.799 151 E CB -1.131 28.570 29.700 0.002 0.000 0.752 151 E HN 0.496 nan 8.360 nan 0.000 0.449 152 W N 0.720 121.917 121.300 -0.172 0.000 2.335 152 W HA -0.144 4.517 4.660 0.001 0.000 0.311 152 W C 2.334 178.728 176.519 -0.209 0.000 1.213 152 W CA 0.369 57.583 57.345 -0.217 0.000 1.274 152 W CB -1.484 27.785 29.460 -0.318 0.000 1.148 152 W HN 0.069 nan 8.180 nan 0.000 0.498 153 F N 0.388 120.232 119.950 -0.176 0.000 2.134 153 F HA -0.196 4.331 4.527 0.001 0.000 0.299 153 F C 2.043 177.846 175.800 0.005 0.000 1.097 153 F CA 1.531 59.452 58.000 -0.130 0.000 1.264 153 F CB -0.512 38.363 39.000 -0.208 0.000 1.001 153 F HN -0.306 nan 8.300 nan 0.000 0.479 154 C N 0.622 120.005 119.300 0.138 0.000 2.507 154 C HA 0.065 4.525 4.460 0.001 0.000 0.301 154 C C 1.637 176.664 174.990 0.062 0.000 1.351 154 C CA 0.443 59.549 59.018 0.147 0.000 1.650 154 C CB -2.151 25.566 27.740 -0.039 0.000 1.676 154 C HN 0.578 nan 8.230 nan 0.000 0.594 155 Q N -1.607 118.215 119.800 0.036 0.000 2.043 155 Q HA 0.204 4.544 4.340 0.001 0.000 0.219 155 Q C 1.677 177.670 176.000 -0.010 0.000 0.762 155 Q CA 0.667 56.473 55.803 0.005 0.000 0.943 155 Q CB 0.940 29.683 28.738 0.008 0.000 1.194 155 Q HN 0.516 nan 8.270 nan 0.000 0.447 156 G N 1.173 109.952 108.800 -0.035 0.000 2.284 156 G HA2 -0.360 3.600 3.960 0.001 0.000 0.247 156 G HA3 -0.360 3.600 3.960 0.001 0.000 0.247 156 G C 0.774 175.620 174.900 -0.090 0.000 1.012 156 G CA 0.585 45.657 45.100 -0.046 0.000 0.618 156 G HN 0.458 nan 8.290 nan 0.000 0.521 157 T N -0.049 114.428 114.554 -0.128 0.000 4.653 157 T HA 0.438 4.788 4.350 0.001 0.000 0.236 157 T C 0.593 175.062 174.700 -0.384 0.000 0.740 157 T CA 0.992 62.932 62.100 -0.267 0.000 1.250 157 T CB -0.815 67.850 68.868 -0.338 0.000 1.403 157 T HN 2.035 nan 8.240 nan 0.000 0.813 158 V N -1.460 118.293 119.914 -0.268 0.000 3.181 158 V HA 0.622 4.743 4.120 0.001 0.000 0.307 158 V C -0.126 175.803 176.094 -0.274 0.000 1.310 158 V CA -1.860 60.274 62.300 -0.277 0.000 1.067 158 V CB 1.540 33.283 31.823 -0.133 0.000 1.081 158 V HN 0.345 nan 8.190 nan 0.000 0.453 159 L N 1.478 122.472 121.223 -0.381 0.000 2.525 159 L HA 0.193 4.534 4.340 0.001 0.000 0.278 159 L C 0.217 176.971 176.870 -0.193 0.000 1.218 159 L CA 0.530 55.082 54.840 -0.480 0.000 0.878 159 L CB -0.470 41.114 42.059 -0.793 0.000 1.127 159 L HN 0.982 nan 8.230 nan 0.000 0.492 160 Y N 0.998 120.956 120.300 -0.570 0.000 4.409 160 Y HA -0.222 4.328 4.550 0.001 0.000 0.228 160 Y C 1.212 177.071 175.900 -0.069 0.000 1.108 160 Y CA 0.979 58.839 58.100 -0.401 0.000 1.955 160 Y CB -2.323 35.909 38.460 -0.379 0.000 1.615 160 Y HN 0.959 nan 8.280 nan 0.000 0.665 161 G N -0.310 108.512 108.800 0.037 0.000 2.806 161 G HA2 -0.205 3.756 3.960 0.001 0.000 0.236 161 G HA3 -0.205 3.756 3.960 0.001 0.000 0.236 161 G C 0.019 175.062 174.900 0.238 0.000 1.387 161 G CA -0.222 44.947 45.100 0.116 0.000 0.884 161 G HN 1.117 nan 8.290 nan 0.000 0.560 162 S N -0.577 115.213 115.700 0.150 0.000 2.596 162 S HA 0.098 4.569 4.470 0.001 0.000 0.298 162 S C 1.185 175.830 174.600 0.075 0.000 1.255 162 S CA 1.094 59.359 58.200 0.108 0.000 1.083 162 S CB -0.094 63.196 63.200 0.151 0.000 0.837 162 S HN 1.165 nan 8.310 nan 0.000 0.499 163 W N 6.855 127.815 121.300 -0.567 0.000 2.342 163 W HA -0.152 4.509 4.660 0.001 0.000 0.297 163 W C 0.965 177.203 176.519 -0.468 0.000 1.213 163 W CA 1.214 57.872 57.345 -1.145 0.000 1.251 163 W CB -0.402 28.177 29.460 -1.468 0.000 1.136 163 W HN 0.846 nan 8.180 nan 0.000 0.526 164 F N 1.497 121.454 119.950 0.011 0.000 2.010 164 F HA -0.254 4.274 4.527 0.001 0.000 0.296 164 F C 2.406 178.108 175.800 -0.164 0.000 1.146 164 F CA 2.291 60.223 58.000 -0.113 0.000 1.181 164 F CB -1.482 37.538 39.000 0.032 0.000 0.965 164 F HN -0.215 nan 8.300 nan 0.000 0.480 165 D N -0.818 119.714 120.400 0.220 0.000 2.355 165 D HA -0.296 4.344 4.640 0.001 0.000 0.192 165 D C 2.288 178.656 176.300 0.113 0.000 1.014 165 D CA 2.015 56.112 54.000 0.162 0.000 0.862 165 D CB -0.858 40.027 40.800 0.142 0.000 0.986 165 D HN 0.263 nan 8.370 nan 0.000 0.456 166 H N -0.072 119.019 119.070 0.036 0.000 2.437 166 H HA -0.162 4.394 4.556 0.001 0.000 0.296 166 H C 2.030 177.425 175.328 0.113 0.000 1.121 166 H CA 1.148 57.283 56.048 0.145 0.000 1.255 166 H CB -0.139 29.783 29.762 0.266 0.000 1.366 166 H HN 0.147 nan 8.280 nan 0.000 0.512 167 I N 0.116 120.636 120.570 -0.084 0.000 2.188 167 I HA -0.203 3.968 4.170 0.001 0.000 0.237 167 I C 2.454 178.535 176.117 -0.061 0.000 1.073 167 I CA 0.908 62.100 61.300 -0.180 0.000 1.359 167 I CB -1.433 36.148 38.000 -0.698 0.000 1.083 167 I HN 0.317 nan 8.210 nan 0.000 0.412 168 H N 0.918 119.945 119.070 -0.073 0.000 2.466 168 H HA -0.157 4.400 4.556 0.001 0.000 0.297 168 H C 2.182 177.478 175.328 -0.054 0.000 1.113 168 H CA 1.486 57.512 56.048 -0.037 0.000 1.273 168 H CB -0.492 29.253 29.762 -0.028 0.000 1.371 168 H HN 0.388 nan 8.280 nan 0.000 0.528 169 G N -1.028 107.804 108.800 0.054 0.000 2.394 169 G HA2 -0.194 3.766 3.960 0.001 0.000 0.215 169 G HA3 -0.194 3.766 3.960 0.001 0.000 0.215 169 G C 1.134 175.935 174.900 -0.165 0.000 1.165 169 G CA 0.451 45.486 45.100 -0.109 0.000 0.784 169 G HN 0.388 nan 8.290 nan 0.000 0.535 170 W N -0.560 120.619 121.300 -0.203 0.000 3.107 170 W HA 0.415 5.076 4.660 0.001 0.000 0.293 170 W C 2.301 178.585 176.519 -0.392 0.000 1.239 170 W CA -0.585 56.579 57.345 -0.303 0.000 1.653 170 W CB 0.049 29.288 29.460 -0.367 0.000 1.068 170 W HN -0.060 nan 8.180 nan 0.000 0.615 171 M N 0.895 120.470 119.600 -0.042 0.000 2.106 171 M HA -0.111 4.369 4.480 0.001 0.000 0.259 171 M C -0.803 175.441 176.300 -0.092 0.000 1.068 171 M CA 1.521 56.786 55.300 -0.059 0.000 1.100 171 M CB -2.420 30.186 32.600 0.011 0.000 1.351 171 M HN -0.192 nan 8.290 nan 0.000 0.404 172 P HA -0.109 nan 4.420 nan 0.000 0.223 172 P C 1.520 178.751 177.300 -0.116 0.000 1.144 172 P CA 1.111 64.172 63.100 -0.064 0.000 0.783 172 P CB -0.173 31.502 31.700 -0.042 0.000 0.771 173 M N -0.781 118.680 119.600 -0.232 0.000 2.431 173 M HA 0.064 4.544 4.480 0.001 0.000 0.237 173 M C 1.738 177.645 176.300 -0.655 0.000 1.130 173 M CA 0.155 55.245 55.300 -0.350 0.000 1.002 173 M CB 0.051 32.457 32.600 -0.323 0.000 1.524 173 M HN -0.131 nan 8.290 nan 0.000 0.482 174 R N -0.773 119.453 120.500 -0.457 0.000 2.127 174 R HA -0.163 4.177 4.340 0.001 0.000 0.238 174 R C 1.106 177.503 176.300 0.162 0.000 1.134 174 R CA 1.477 57.535 56.100 -0.070 0.000 0.975 174 R CB -0.559 29.826 30.300 0.143 0.000 0.865 174 R HN 0.229 nan 8.270 nan 0.000 0.447 175 E N 1.130 121.359 120.200 0.049 0.000 2.285 175 E HA -0.002 4.348 4.350 0.001 0.000 0.194 175 E C 0.034 176.706 176.600 0.120 0.000 0.997 175 E CA 0.405 56.858 56.400 0.088 0.000 0.845 175 E CB 0.046 29.772 29.700 0.042 0.000 0.782 175 E HN 0.273 nan 8.360 nan 0.000 0.491 176 E N 0.373 120.645 120.200 0.120 0.000 2.458 176 E HA -0.106 4.244 4.350 0.001 0.000 0.264 176 E C 0.406 177.138 176.600 0.221 0.000 1.097 176 E CA 0.490 56.981 56.400 0.150 0.000 0.973 176 E CB 0.371 30.168 29.700 0.162 0.000 0.963 176 E HN 0.094 nan 8.360 nan 0.000 0.451 177 K N 1.152 121.652 120.400 0.166 0.000 2.458 177 K HA 0.003 4.323 4.320 0.001 0.000 0.194 177 K C 0.709 177.414 176.600 0.176 0.000 1.024 177 K CA 0.141 56.522 56.287 0.157 0.000 1.108 177 K CB 0.157 32.699 32.500 0.069 0.000 0.846 177 K HN 0.329 nan 8.250 nan 0.000 0.518 178 N N -0.201 118.663 118.700 0.274 0.000 2.177 178 N HA -0.017 4.724 4.740 0.001 0.000 0.218 178 N C -0.631 175.260 175.510 0.636 0.000 1.182 178 N CA -0.342 52.894 53.050 0.309 0.000 0.882 178 N CB 0.140 38.755 38.487 0.213 0.000 1.052 178 N HN 0.004 nan 8.380 nan 0.000 0.519 179 F N 1.532 121.758 119.950 0.459 0.000 2.496 179 F HA 0.520 5.048 4.527 0.001 0.000 0.341 179 F C -1.373 174.458 175.800 0.052 0.000 1.134 179 F CA -1.315 56.847 58.000 0.270 0.000 0.968 179 F CB 1.172 40.295 39.000 0.204 0.000 1.205 179 F HN -0.122 nan 8.300 nan 0.000 0.436 180 L N 8.089 128.799 121.223 -0.855 0.000 2.276 180 L HA 0.532 4.873 4.340 0.001 0.000 0.286 180 L C -1.648 174.666 176.870 -0.926 0.000 1.024 180 L CA -0.785 53.418 54.840 -1.062 0.000 0.826 180 L CB 1.171 42.007 42.059 -2.038 0.000 1.211 180 L HN 0.660 nan 8.230 nan 0.000 0.422 181 L N 6.350 127.215 121.223 -0.596 0.000 2.261 181 L HA 0.520 4.860 4.340 0.001 0.000 0.289 181 L C -0.926 175.839 176.870 -0.174 0.000 1.059 181 L CA 0.316 54.941 54.840 -0.357 0.000 0.816 181 L CB 0.399 42.425 42.059 -0.056 0.000 1.191 181 L HN 0.668 nan 8.230 nan 0.000 0.431 182 L N 3.515 124.656 121.223 -0.138 0.000 2.491 182 L HA 0.796 5.136 4.340 0.001 0.000 0.264 182 L C 0.078 176.989 176.870 0.069 0.000 1.053 182 L CA -0.600 54.197 54.840 -0.072 0.000 0.858 182 L CB 1.846 43.825 42.059 -0.133 0.000 1.519 182 L HN 0.766 nan 8.230 nan 0.000 0.508 183 S N -2.321 113.437 115.700 0.097 0.000 2.537 183 S HA 0.251 4.721 4.470 0.001 0.000 0.271 183 S C 0.187 174.933 174.600 0.243 0.000 1.148 183 S CA -0.736 57.618 58.200 0.256 0.000 0.868 183 S CB 0.680 64.061 63.200 0.302 0.000 1.115 183 S HN 0.610 nan 8.310 nan 0.000 0.461 184 Y N 2.009 122.436 120.300 0.212 0.000 2.040 184 Y HA -0.252 4.298 4.550 0.001 0.000 0.275 184 Y C 2.214 178.203 175.900 0.147 0.000 1.171 184 Y CA 2.729 60.932 58.100 0.172 0.000 1.123 184 Y CB -0.340 38.215 38.460 0.158 0.000 0.963 184 Y HN 0.910 nan 8.280 nan 0.000 0.493 185 E N 0.277 120.644 120.200 0.278 0.000 2.072 185 E HA -0.336 4.015 4.350 0.001 0.000 0.218 185 E C 1.937 178.544 176.600 0.012 0.000 1.051 185 E CA 2.334 58.830 56.400 0.160 0.000 0.880 185 E CB -0.648 29.203 29.700 0.252 0.000 0.783 185 E HN 0.794 nan 8.360 nan 0.000 0.473 186 E N 0.183 120.394 120.200 0.018 0.000 2.333 186 E HA -0.171 4.180 4.350 0.001 0.000 0.198 186 E C 1.844 178.363 176.600 -0.135 0.000 1.007 186 E CA 0.879 57.251 56.400 -0.047 0.000 0.845 186 E CB -0.195 29.485 29.700 -0.034 0.000 0.766 186 E HN 0.221 nan 8.360 nan 0.000 0.507 187 L N 0.357 121.459 121.223 -0.202 0.000 2.418 187 L HA 0.133 4.474 4.340 0.001 0.000 0.218 187 L C 1.851 178.447 176.870 -0.456 0.000 1.125 187 L CA 1.423 56.023 54.840 -0.400 0.000 0.835 187 L CB -0.069 41.702 42.059 -0.480 0.000 0.953 187 L HN 0.041 nan 8.230 nan 0.000 0.454 188 K N -1.493 118.748 120.400 -0.263 0.000 2.309 188 K HA 0.013 4.334 4.320 0.001 0.000 0.210 188 K C 1.700 178.247 176.600 -0.089 0.000 1.114 188 K CA 0.058 56.268 56.287 -0.129 0.000 0.912 188 K CB -0.083 32.240 32.500 -0.294 0.000 1.198 188 K HN 0.208 nan 8.250 nan 0.000 0.471 189 Q N 1.434 121.185 119.800 -0.080 0.000 2.615 189 Q HA -0.149 4.192 4.340 0.001 0.000 0.220 189 Q C -1.340 174.639 176.000 -0.036 0.000 0.981 189 Q CA 1.666 57.446 55.803 -0.038 0.000 0.939 189 Q CB -0.244 28.488 28.738 -0.009 0.000 0.982 189 Q HN 0.482 nan 8.270 nan 0.000 0.550 190 D N -4.529 115.836 120.400 -0.058 0.000 3.279 190 D HA -0.031 4.609 4.640 0.001 0.000 0.170 190 D C -0.169 176.074 176.300 -0.095 0.000 1.215 190 D CA -0.063 53.903 54.000 -0.056 0.000 1.618 190 D CB -0.761 40.013 40.800 -0.044 0.000 1.028 190 D HN -0.177 nan 8.370 nan 0.000 0.783 191 T N -0.205 114.284 114.554 -0.108 0.000 2.969 191 T HA -0.050 4.301 4.350 0.001 0.000 0.271 191 T C 1.953 176.570 174.700 -0.139 0.000 1.127 191 T CA 1.596 63.588 62.100 -0.180 0.000 1.102 191 T CB -0.089 68.688 68.868 -0.152 0.000 0.855 191 T HN 0.622 nan 8.240 nan 0.000 0.536 192 G N 1.609 110.358 108.800 -0.085 0.000 2.464 192 G HA2 -0.174 3.787 3.960 0.001 0.000 0.214 192 G HA3 -0.174 3.787 3.960 0.001 0.000 0.214 192 G C 1.661 176.519 174.900 -0.070 0.000 1.218 192 G CA 0.152 45.213 45.100 -0.065 0.000 0.794 192 G HN 0.255 nan 8.290 nan 0.000 0.542 193 R N 0.547 121.008 120.500 -0.065 0.000 2.235 193 R HA -0.168 4.173 4.340 0.001 0.000 0.222 193 R C 2.950 179.202 176.300 -0.080 0.000 1.095 193 R CA 2.153 58.217 56.100 -0.060 0.000 0.863 193 R CB -1.634 28.631 30.300 -0.058 0.000 0.824 193 R HN 0.496 nan 8.270 nan 0.000 0.432 194 T N 1.401 115.891 114.554 -0.107 0.000 2.412 194 T HA -0.298 4.053 4.350 0.001 0.000 0.228 194 T C 2.052 176.675 174.700 -0.129 0.000 1.426 194 T CA 2.637 64.653 62.100 -0.141 0.000 1.096 194 T CB -1.181 67.561 68.868 -0.209 0.000 0.834 194 T HN 0.417 nan 8.240 nan 0.000 0.439 195 I N 2.150 122.637 120.570 -0.139 0.000 2.381 195 I HA -0.266 3.905 4.170 0.001 0.000 0.255 195 I C 2.817 178.896 176.117 -0.064 0.000 1.140 195 I CA 2.124 63.358 61.300 -0.109 0.000 1.404 195 I CB -0.664 37.275 38.000 -0.102 0.000 1.075 195 I HN 0.472 nan 8.210 nan 0.000 0.433 196 E N 2.039 122.207 120.200 -0.054 0.000 2.016 196 E HA -0.211 4.140 4.350 0.001 0.000 0.190 196 E C 2.058 178.651 176.600 -0.013 0.000 0.985 196 E CA 1.520 57.903 56.400 -0.028 0.000 0.802 196 E CB -0.127 29.557 29.700 -0.028 0.000 0.762 196 E HN 0.366 nan 8.360 nan 0.000 0.448 197 K N 0.610 120.995 120.400 -0.025 0.000 2.074 197 K HA -0.167 4.153 4.320 0.001 0.000 0.209 197 K C 2.147 178.763 176.600 0.027 0.000 1.048 197 K CA 1.578 57.861 56.287 -0.007 0.000 0.926 197 K CB -0.398 32.069 32.500 -0.055 0.000 0.713 197 K HN 0.189 nan 8.250 nan 0.000 0.444 198 I N 2.336 122.894 120.570 -0.020 0.000 2.036 198 I HA -0.327 3.844 4.170 0.001 0.000 0.231 198 I C 3.006 179.177 176.117 0.090 0.000 1.044 198 I CA 1.478 62.788 61.300 0.015 0.000 1.315 198 I CB -1.914 36.059 38.000 -0.046 0.000 1.051 198 I HN 0.393 nan 8.210 nan 0.000 0.391 199 C N 0.503 119.825 119.300 0.036 0.000 2.396 199 C HA -0.235 4.225 4.460 0.001 0.000 0.277 199 C C 2.759 177.776 174.990 0.045 0.000 1.231 199 C CA 1.180 60.218 59.018 0.033 0.000 1.775 199 C CB -1.815 25.930 27.740 0.008 0.000 2.036 199 C HN 0.627 nan 8.230 nan 0.000 0.484 200 Q N 0.650 120.483 119.800 0.056 0.000 1.917 200 Q HA -0.180 4.161 4.340 0.001 0.000 0.205 200 Q C 2.143 178.196 176.000 0.088 0.000 0.988 200 Q CA 1.988 57.826 55.803 0.057 0.000 0.851 200 Q CB -0.556 28.216 28.738 0.056 0.000 0.916 200 Q HN 0.692 nan 8.270 nan 0.000 0.424 201 F N 0.807 120.742 119.950 -0.025 0.000 2.085 201 F HA -0.278 4.250 4.527 0.001 0.000 0.299 201 F C 1.813 177.604 175.800 -0.015 0.000 1.096 201 F CA 1.742 59.730 58.000 -0.020 0.000 1.227 201 F CB -0.285 38.694 39.000 -0.035 0.000 0.983 201 F HN 0.239 nan 8.300 nan 0.000 0.482 202 L N 0.475 121.753 121.223 0.092 0.000 2.551 202 L HA 0.131 4.471 4.340 0.001 0.000 0.228 202 L C 1.054 177.871 176.870 -0.088 0.000 1.153 202 L CA 0.801 55.614 54.840 -0.045 0.000 0.851 202 L CB -0.932 41.187 42.059 0.100 0.000 0.959 202 L HN 0.484 nan 8.230 nan 0.000 0.451 203 G N 1.132 109.895 108.800 -0.062 0.000 2.422 203 G HA2 -0.288 3.672 3.960 0.001 0.000 0.290 203 G HA3 -0.288 3.672 3.960 0.001 0.000 0.290 203 G C -0.408 174.474 174.900 -0.029 0.000 1.059 203 G CA 0.509 45.577 45.100 -0.053 0.000 1.242 203 G HN 0.329 nan 8.290 nan 0.000 0.520 204 K N -0.406 119.987 120.400 -0.012 0.000 2.551 204 K HA 0.842 5.162 4.320 0.001 0.000 0.269 204 K C -0.007 176.590 176.600 -0.006 0.000 0.949 204 K CA 0.005 56.287 56.287 -0.010 0.000 0.849 204 K CB 1.630 34.127 32.500 -0.005 0.000 1.411 204 K HN 0.727 nan 8.250 nan 0.000 0.432 205 T N 0.040 114.589 114.554 -0.009 0.000 2.906 205 T HA 0.847 5.198 4.350 0.001 0.000 0.295 205 T C -1.094 173.601 174.700 -0.008 0.000 1.061 205 T CA -0.899 61.197 62.100 -0.007 0.000 1.000 205 T CB 1.050 69.914 68.868 -0.008 0.000 1.103 205 T HN 0.231 nan 8.240 nan 0.000 0.486 206 L N -0.372 120.847 121.223 -0.006 0.000 2.409 206 L HA 0.776 5.116 4.340 0.001 0.000 0.255 206 L C -0.035 176.833 176.870 -0.004 0.000 1.027 206 L CA -1.309 53.528 54.840 -0.006 0.000 0.834 206 L CB 0.783 42.841 42.059 -0.003 0.000 1.426 206 L HN 0.525 nan 8.230 nan 0.000 0.411 207 E N 2.412 122.610 120.200 -0.003 0.000 2.461 207 E HA 0.043 4.394 4.350 0.001 0.000 0.263 207 E C -1.653 174.947 176.600 -0.001 0.000 1.143 207 E CA -0.880 55.519 56.400 -0.002 0.000 0.994 207 E CB 0.240 29.939 29.700 -0.000 0.000 0.973 207 E HN 0.450 nan 8.360 nan 0.000 0.457 208 P HA -0.098 nan 4.420 nan 0.000 0.217 208 P C 0.204 177.505 177.300 0.002 0.000 1.154 208 P CA 1.260 64.360 63.100 -0.000 0.000 0.841 208 P CB 0.260 31.959 31.700 -0.001 0.000 0.788 209 E N -0.223 119.979 120.200 0.002 0.000 2.516 209 E HA -0.100 4.250 4.350 0.001 0.000 0.199 209 E C 1.724 178.327 176.600 0.007 0.000 1.069 209 E CA 0.508 56.910 56.400 0.004 0.000 0.876 209 E CB -0.031 29.671 29.700 0.004 0.000 0.843 209 E HN 0.487 nan 8.360 nan 0.000 0.530 210 E N -0.011 120.192 120.200 0.006 0.000 2.206 210 E HA -0.038 4.312 4.350 0.001 0.000 0.195 210 E C 1.822 178.428 176.600 0.009 0.000 0.935 210 E CA -0.000 56.406 56.400 0.010 0.000 0.875 210 E CB 0.083 29.788 29.700 0.008 0.000 0.841 210 E HN 0.076 nan 8.360 nan 0.000 0.477 211 L N 1.952 123.178 121.223 0.005 0.000 2.353 211 L HA -0.129 4.211 4.340 0.001 0.000 0.220 211 L C 1.351 178.223 176.870 0.004 0.000 1.133 211 L CA 1.476 56.316 54.840 0.002 0.000 0.798 211 L CB -0.358 41.700 42.059 -0.003 0.000 0.922 211 L HN 0.089 nan 8.230 nan 0.000 0.445 212 N N -0.953 117.751 118.700 0.006 0.000 2.081 212 N HA -0.176 4.565 4.740 0.001 0.000 0.191 212 N C 1.697 177.215 175.510 0.013 0.000 1.053 212 N CA 1.115 54.170 53.050 0.008 0.000 0.846 212 N CB -0.297 38.194 38.487 0.007 0.000 1.032 212 N HN 0.255 nan 8.380 nan 0.000 0.431 213 L N 2.066 123.298 121.223 0.015 0.000 2.103 213 L HA -0.200 4.140 4.340 0.001 0.000 0.215 213 L C 1.820 178.705 176.870 0.026 0.000 1.080 213 L CA 1.469 56.321 54.840 0.020 0.000 0.764 213 L CB -0.707 41.364 42.059 0.021 0.000 0.890 213 L HN 0.268 nan 8.230 nan 0.000 0.435 214 I N -0.779 119.806 120.570 0.023 0.000 2.072 214 I HA -0.330 3.841 4.170 0.001 0.000 0.235 214 I C 2.560 178.694 176.117 0.027 0.000 1.058 214 I CA 1.655 62.970 61.300 0.025 0.000 1.320 214 I CB -1.156 36.852 38.000 0.014 0.000 1.047 214 I HN 0.288 nan 8.210 nan 0.000 0.397 215 L N 0.505 121.738 121.223 0.016 0.000 2.085 215 L HA -0.334 4.007 4.340 0.001 0.000 0.218 215 L C 2.581 179.477 176.870 0.043 0.000 1.080 215 L CA 1.871 56.723 54.840 0.019 0.000 0.776 215 L CB -0.891 41.174 42.059 0.011 0.000 0.891 215 L HN 0.276 nan 8.230 nan 0.000 0.437 216 K N 1.064 121.486 120.400 0.038 0.000 1.971 216 K HA -0.181 4.140 4.320 0.001 0.000 0.221 216 K C 1.320 177.956 176.600 0.060 0.000 1.050 216 K CA 2.040 58.353 56.287 0.043 0.000 0.967 216 K CB -0.232 32.286 32.500 0.031 0.000 0.733 216 K HN 0.255 nan 8.250 nan 0.000 0.445 217 N N 0.171 118.905 118.700 0.057 0.000 2.535 217 N HA -0.033 4.707 4.740 0.001 0.000 0.203 217 N C -0.306 175.271 175.510 0.113 0.000 1.301 217 N CA 0.797 53.889 53.050 0.069 0.000 0.859 217 N CB 0.279 38.799 38.487 0.055 0.000 1.055 217 N HN 0.348 nan 8.380 nan 0.000 0.457 218 S N -2.549 113.235 115.700 0.141 0.000 3.031 218 S HA 0.173 4.643 4.470 0.001 0.000 0.253 218 S C 0.147 174.965 174.600 0.363 0.000 0.996 218 S CA -0.769 57.566 58.200 0.225 0.000 1.098 218 S CB -0.340 62.912 63.200 0.086 0.000 1.042 218 S HN 0.131 nan 8.310 nan 0.000 0.593 219 S N 0.450 116.349 115.700 0.332 0.000 2.593 219 S HA 0.673 5.144 4.470 0.001 0.000 0.297 219 S C 0.634 175.498 174.600 0.440 0.000 1.112 219 S CA -0.620 57.827 58.200 0.411 0.000 1.043 219 S CB 0.745 64.082 63.200 0.229 0.000 1.054 219 S HN 0.077 nan 8.310 nan 0.000 0.516 220 F N 2.553 122.662 119.950 0.265 0.000 2.184 220 F HA -0.331 4.196 4.527 0.001 0.000 0.292 220 F C 2.305 178.003 175.800 -0.169 0.000 1.154 220 F CA 2.852 60.736 58.000 -0.194 0.000 1.288 220 F CB -1.475 37.451 39.000 -0.123 0.000 0.915 220 F HN 0.752 nan 8.300 nan 0.000 0.540 221 Q N 0.369 120.131 119.800 -0.064 0.000 1.928 221 Q HA -0.305 4.036 4.340 0.001 0.000 0.223 221 Q C 2.412 178.320 176.000 -0.153 0.000 1.042 221 Q CA 3.102 58.803 55.803 -0.171 0.000 0.892 221 Q CB -1.506 27.201 28.738 -0.051 0.000 1.001 221 Q HN 0.619 nan 8.270 nan 0.000 0.419 222 S N 0.082 115.756 115.700 -0.043 0.000 2.409 222 S HA -0.345 4.126 4.470 0.001 0.000 0.237 222 S C 1.720 176.284 174.600 -0.060 0.000 1.060 222 S CA 2.025 60.211 58.200 -0.023 0.000 1.052 222 S CB -0.561 62.665 63.200 0.043 0.000 0.871 222 S HN 0.493 nan 8.310 nan 0.000 0.465 223 M N 3.492 123.035 119.600 -0.096 0.000 2.085 223 M HA 0.026 4.507 4.480 0.001 0.000 0.258 223 M C 0.883 177.004 176.300 -0.299 0.000 1.089 223 M CA 1.442 56.620 55.300 -0.204 0.000 1.123 223 M CB -1.016 31.300 32.600 -0.472 0.000 1.284 223 M HN 0.231 nan 8.290 nan 0.000 0.421 224 K N 1.561 121.680 120.400 -0.469 0.000 2.146 224 K HA 0.025 4.346 4.320 0.001 0.000 0.220 224 K C -0.007 176.397 176.600 -0.326 0.000 1.227 224 K CA 0.832 56.834 56.287 -0.474 0.000 1.185 224 K CB -0.830 31.181 32.500 -0.815 0.000 1.333 224 K HN 0.762 nan 8.250 nan 0.000 0.242 225 E N 1.544 121.611 120.200 -0.222 0.000 2.197 225 E HA -0.060 4.291 4.350 0.001 0.000 0.113 225 E C -1.341 175.191 176.600 -0.114 0.000 0.767 225 E CA -0.147 56.161 56.400 -0.153 0.000 1.376 225 E CB -0.173 29.444 29.700 -0.140 0.000 1.664 225 E HN 0.667 nan 8.360 nan 0.000 0.514 226 N N 1.591 120.216 118.700 -0.126 0.000 2.426 226 N HA 0.118 4.859 4.740 0.001 0.000 0.275 226 N C 0.829 176.282 175.510 -0.094 0.000 1.019 226 N CA -0.164 52.828 53.050 -0.098 0.000 0.941 226 N CB 0.737 39.163 38.487 -0.101 0.000 1.123 226 N HN 0.133 nan 8.380 nan 0.000 0.486 227 K N 3.308 123.669 120.400 -0.065 0.000 2.551 227 K HA 0.042 4.362 4.320 0.001 0.000 0.192 227 K C 0.575 177.145 176.600 -0.051 0.000 1.027 227 K CA 0.747 57.008 56.287 -0.043 0.000 1.059 227 K CB 0.215 32.703 32.500 -0.021 0.000 0.831 227 K HN 0.500 nan 8.250 nan 0.000 0.508 228 M N -0.261 119.284 119.600 -0.091 0.000 2.879 228 M HA 0.100 4.581 4.480 0.001 0.000 0.241 228 M C 1.765 177.952 176.300 -0.189 0.000 1.523 228 M CA 0.559 55.778 55.300 -0.135 0.000 1.195 228 M CB -0.637 31.886 32.600 -0.128 0.000 1.277 228 M HN 0.140 nan 8.290 nan 0.000 0.557 229 S N 2.558 118.151 115.700 -0.180 0.000 2.720 229 S HA -0.012 4.459 4.470 0.001 0.000 0.222 229 S C 0.967 175.327 174.600 -0.401 0.000 0.958 229 S CA 0.862 58.925 58.200 -0.228 0.000 0.943 229 S CB -0.612 62.505 63.200 -0.137 0.000 0.779 229 S HN 0.539 nan 8.310 nan 0.000 0.526 230 N N -0.646 117.821 118.700 -0.387 0.000 2.194 230 N HA 0.041 4.782 4.740 0.001 0.000 0.231 230 N C 0.150 175.488 175.510 -0.286 0.000 1.247 230 N CA -0.056 52.746 53.050 -0.413 0.000 0.884 230 N CB -0.300 38.091 38.487 -0.160 0.000 1.146 230 N HN 0.284 nan 8.380 nan 0.000 0.516 231 Y N -0.171 120.220 120.300 0.153 0.000 2.740 231 Y HA -0.429 4.121 4.550 0.001 0.000 0.482 231 Y C 1.835 177.879 175.900 0.240 0.000 1.156 231 Y CA 1.021 59.297 58.100 0.294 0.000 2.839 231 Y CB -2.107 36.595 38.460 0.402 0.000 0.979 231 Y HN 0.176 nan 8.280 nan 0.000 0.561 232 S N -0.966 114.922 115.700 0.314 0.000 4.158 232 S HA -0.292 4.179 4.470 0.001 0.000 0.539 232 S C 0.280 175.027 174.600 0.244 0.000 1.860 232 S CA 1.640 59.965 58.200 0.208 0.000 4.243 232 S CB -1.275 61.996 63.200 0.119 0.000 0.295 232 S HN 0.436 nan 8.310 nan 0.000 0.455 233 L N 2.321 123.692 121.223 0.248 0.000 2.511 233 L HA 0.424 4.764 4.340 0.001 0.000 0.239 233 L C 0.036 177.122 176.870 0.360 0.000 1.400 233 L CA 0.835 55.826 54.840 0.251 0.000 1.226 233 L CB -0.937 41.244 42.059 0.203 0.000 1.475 233 L HN 0.348 nan 8.230 nan 0.000 0.428 234 L N 0.120 121.547 121.223 0.340 0.000 2.295 234 L HA 0.351 4.691 4.340 0.001 0.000 0.285 234 L C 0.836 177.826 176.870 0.199 0.000 1.035 234 L CA -0.414 54.593 54.840 0.278 0.000 0.806 234 L CB 1.613 43.811 42.059 0.232 0.000 1.214 234 L HN 0.327 nan 8.230 nan 0.000 0.426 235 S N 2.496 118.333 115.700 0.228 0.000 2.810 235 S HA -0.103 4.367 4.470 0.001 0.000 0.329 235 S C 1.194 175.859 174.600 0.110 0.000 1.231 235 S CA 0.049 58.354 58.200 0.175 0.000 1.042 235 S CB 0.685 63.977 63.200 0.154 0.000 0.756 235 S HN 0.572 nan 8.310 nan 0.000 0.504 236 V N 4.688 124.626 119.914 0.041 0.000 2.828 236 V HA -0.117 4.004 4.120 0.001 0.000 0.260 236 V C 1.835 177.883 176.094 -0.077 0.000 1.101 236 V CA 2.283 64.576 62.300 -0.012 0.000 1.123 236 V CB -0.471 31.345 31.823 -0.010 0.000 0.704 236 V HN 0.918 nan 8.190 nan 0.000 0.493 237 D N -1.358 118.987 120.400 -0.091 0.000 2.269 237 D HA -0.125 4.516 4.640 0.001 0.000 0.208 237 D C 1.732 177.867 176.300 -0.274 0.000 0.963 237 D CA 1.142 55.054 54.000 -0.146 0.000 0.864 237 D CB 0.117 40.825 40.800 -0.154 0.000 0.936 237 D HN 0.574 nan 8.370 nan 0.000 0.505 238 Y N 0.768 120.900 120.300 -0.279 0.000 2.286 238 Y HA -0.050 4.500 4.550 0.001 0.000 0.293 238 Y C 1.234 176.665 175.900 -0.781 0.000 1.124 238 Y CA 0.275 58.036 58.100 -0.565 0.000 1.178 238 Y CB 0.158 38.395 38.460 -0.372 0.000 1.010 238 Y HN -0.229 nan 8.280 nan 0.000 0.536 239 V N -2.539 117.194 119.914 -0.302 0.000 2.581 239 V HA 0.281 4.401 4.120 0.001 0.000 0.303 239 V C 0.736 176.673 176.094 -0.262 0.000 1.041 239 V CA -0.997 61.116 62.300 -0.312 0.000 0.907 239 V CB 1.492 33.210 31.823 -0.176 0.000 0.994 239 V HN -0.109 nan 8.190 nan 0.000 0.442 240 V N 1.179 120.945 119.914 -0.246 0.000 2.667 240 V HA 0.020 4.141 4.120 0.001 0.000 0.252 240 V C 0.629 176.646 176.094 -0.129 0.000 1.065 240 V CA 1.915 64.095 62.300 -0.200 0.000 1.083 240 V CB -0.662 31.062 31.823 -0.165 0.000 0.692 240 V HN 1.107 nan 8.190 nan 0.000 0.468 241 D N -1.588 118.751 120.400 -0.103 0.000 2.788 241 D HA 0.367 5.008 4.640 0.001 0.000 0.247 241 D C 0.655 176.930 176.300 -0.041 0.000 1.236 241 D CA -0.545 53.418 54.000 -0.062 0.000 0.898 241 D CB 1.726 42.499 40.800 -0.045 0.000 1.401 241 D HN -0.192 nan 8.370 nan 0.000 0.549 242 K N 0.678 121.063 120.400 -0.026 0.000 2.020 242 K HA -0.128 4.192 4.320 0.001 0.000 0.212 242 K C 1.800 178.407 176.600 0.011 0.000 1.050 242 K CA 1.764 58.050 56.287 -0.002 0.000 0.929 242 K CB -0.713 31.788 32.500 0.002 0.000 0.714 242 K HN 0.445 nan 8.250 nan 0.000 0.443 243 T N 0.219 114.776 114.554 0.004 0.000 2.812 243 T HA -0.134 4.216 4.350 0.001 0.000 0.264 243 T C 1.762 176.469 174.700 0.011 0.000 1.042 243 T CA 0.820 62.925 62.100 0.008 0.000 1.140 243 T CB -0.151 68.718 68.868 0.000 0.000 0.870 243 T HN 0.105 nan 8.240 nan 0.000 0.445 244 Q N 0.721 120.524 119.800 0.005 0.000 2.182 244 Q HA -0.132 4.209 4.340 0.001 0.000 0.213 244 Q C 1.387 177.407 176.000 0.033 0.000 1.000 244 Q CA 1.018 56.827 55.803 0.010 0.000 0.889 244 Q CB -1.006 27.732 28.738 -0.000 0.000 0.932 244 Q HN 0.673 nan 8.270 nan 0.000 0.415 252 G N 1.639 110.468 108.800 0.049 0.000 2.555 252 G HA2 0.221 4.182 3.960 0.001 0.000 0.686 252 G HA3 0.221 4.182 3.960 0.001 0.000 0.686 252 G C -1.237 173.755 174.900 0.153 0.000 1.275 252 G CA -0.230 44.926 45.100 0.093 0.000 0.871 252 G HN 0.927 nan 8.290 nan 0.000 0.603 253 D N -0.283 120.153 120.400 0.060 0.000 2.312 253 D HA 0.437 5.077 4.640 0.001 0.000 0.248 253 D C 1.853 178.217 176.300 0.107 0.000 1.086 253 D CA 0.072 54.094 54.000 0.037 0.000 0.948 253 D CB 0.255 40.983 40.800 -0.120 0.000 1.162 253 D HN 0.702 nan 8.370 nan 0.000 0.446 254 W N 2.758 124.098 121.300 0.068 0.000 2.387 254 W HA -0.138 4.522 4.660 0.001 0.000 0.272 254 W C 0.600 177.169 176.519 0.083 0.000 1.224 254 W CA 0.307 57.707 57.345 0.092 0.000 1.210 254 W CB -0.458 28.856 29.460 -0.243 0.000 1.125 254 W HN 0.357 nan 8.180 nan 0.000 0.572 255 K N 0.598 120.386 120.400 -1.022 0.000 2.288 255 K HA -0.091 4.230 4.320 0.001 0.000 0.201 255 K C 1.419 177.777 176.600 -0.404 0.000 1.048 255 K CA 0.896 56.595 56.287 -0.981 0.000 0.956 255 K CB -0.186 31.711 32.500 -1.006 0.000 0.746 255 K HN 0.079 nan 8.250 nan 0.000 0.461 256 N N 0.108 118.611 118.700 -0.328 0.000 2.467 256 N HA -0.050 4.690 4.740 0.001 0.000 0.184 256 N C 0.969 176.130 175.510 -0.580 0.000 1.106 256 N CA 0.797 53.598 53.050 -0.414 0.000 0.892 256 N CB 0.251 38.450 38.487 -0.479 0.000 0.969 256 N HN 0.368 nan 8.380 nan 0.000 0.454 257 H N -1.768 117.262 119.070 -0.067 0.000 2.926 257 H HA 0.169 4.726 4.556 0.001 0.000 0.249 257 H C -0.171 175.122 175.328 -0.057 0.000 0.963 257 H CA -0.258 55.673 56.048 -0.195 0.000 1.158 257 H CB 0.334 29.985 29.762 -0.185 0.000 1.445 257 H HN 0.001 nan 8.280 nan 0.000 0.452 258 F N 3.353 123.420 119.950 0.195 0.000 2.456 258 F HA 0.109 4.636 4.527 0.001 0.000 0.358 258 F C 1.435 177.304 175.800 0.115 0.000 1.095 258 F CA -0.448 57.742 58.000 0.317 0.000 1.216 258 F CB 0.812 40.150 39.000 0.564 0.000 1.125 258 F HN -0.063 nan 8.300 nan 0.000 0.549 259 T N 0.018 114.666 114.554 0.158 0.000 2.828 259 T HA 0.250 4.601 4.350 0.001 0.000 0.290 259 T C 1.211 175.992 174.700 0.135 0.000 1.019 259 T CA -0.855 61.286 62.100 0.069 0.000 1.031 259 T CB 1.104 69.969 68.868 -0.005 0.000 1.001 259 T HN 0.307 nan 8.240 nan 0.000 0.531 260 V N 1.923 121.893 119.914 0.094 0.000 2.332 260 V HA -0.140 3.980 4.120 0.001 0.000 0.248 260 V C 3.067 179.240 176.094 0.131 0.000 1.055 260 V CA 2.441 64.812 62.300 0.118 0.000 1.038 260 V CB -1.608 30.258 31.823 0.071 0.000 0.651 260 V HN 1.082 nan 8.190 nan 0.000 0.450 261 A N -1.053 121.815 122.820 0.079 0.000 1.873 261 A HA -0.258 4.062 4.320 0.001 0.000 0.215 261 A C 2.132 179.772 177.584 0.093 0.000 1.186 261 A CA 1.844 53.926 52.037 0.075 0.000 0.616 261 A CB -0.469 18.551 19.000 0.033 0.000 0.823 261 A HN 0.627 nan 8.150 nan 0.000 0.442 262 Q N -0.555 119.241 119.800 -0.007 0.000 1.927 262 Q HA -0.227 4.113 4.340 0.001 0.000 0.210 262 Q C 2.474 178.671 176.000 0.329 0.000 1.001 262 Q CA 1.715 57.424 55.803 -0.157 0.000 0.862 262 Q CB -0.556 27.784 28.738 -0.663 0.000 0.934 262 Q HN 0.641 nan 8.270 nan 0.000 0.420 263 A N 1.171 124.321 122.820 0.549 0.000 1.954 263 A HA -0.347 3.973 4.320 0.001 0.000 0.222 263 A C 1.893 179.763 177.584 0.477 0.000 1.199 263 A CA 2.220 54.678 52.037 0.702 0.000 0.657 263 A CB -0.801 18.588 19.000 0.648 0.000 0.823 263 A HN 0.467 nan 8.150 nan 0.000 0.463 264 E N -0.459 119.944 120.200 0.339 0.000 2.012 264 E HA -0.212 4.138 4.350 0.001 0.000 0.197 264 E C 1.749 178.515 176.600 0.276 0.000 1.007 264 E CA 1.243 57.796 56.400 0.256 0.000 0.816 264 E CB -0.348 29.461 29.700 0.181 0.000 0.762 264 E HN 0.608 nan 8.360 nan 0.000 0.451 265 D N 0.416 120.990 120.400 0.290 0.000 2.133 265 D HA -0.202 4.438 4.640 0.001 0.000 0.192 265 D C 1.744 178.251 176.300 0.346 0.000 1.001 265 D CA 0.985 55.161 54.000 0.293 0.000 0.844 265 D CB -0.462 40.539 40.800 0.335 0.000 0.944 265 D HN 0.099 nan 8.370 nan 0.000 0.447 266 F N 1.562 121.748 119.950 0.394 0.000 2.408 266 F HA -0.145 4.383 4.527 0.001 0.000 0.300 266 F C 1.676 177.645 175.800 0.281 0.000 1.090 266 F CA 1.014 59.240 58.000 0.378 0.000 1.427 266 F CB 0.225 39.547 39.000 0.538 0.000 1.070 266 F HN -0.188 nan 8.300 nan 0.000 0.549 267 D N -0.159 120.414 120.400 0.289 0.000 2.162 267 D HA -0.122 4.519 4.640 0.001 0.000 0.205 267 D C 2.087 178.468 176.300 0.134 0.000 0.964 267 D CA 0.857 54.974 54.000 0.194 0.000 0.847 267 D CB -0.212 40.704 40.800 0.194 0.000 0.988 267 D HN 0.172 nan 8.370 nan 0.000 0.480 268 K N 0.860 121.330 120.400 0.116 0.000 2.209 268 K HA -0.101 4.220 4.320 0.001 0.000 0.204 268 K C 1.882 178.493 176.600 0.019 0.000 1.048 268 K CA 0.509 56.842 56.287 0.076 0.000 0.940 268 K CB -0.291 32.253 32.500 0.073 0.000 0.729 268 K HN 0.001 nan 8.250 nan 0.000 0.451 269 L N -0.328 120.872 121.223 -0.038 0.000 2.023 269 L HA 0.076 4.417 4.340 0.001 0.000 0.205 269 L C 1.955 178.720 176.870 -0.175 0.000 1.073 269 L CA 1.531 56.260 54.840 -0.185 0.000 0.745 269 L CB -0.706 41.163 42.059 -0.318 0.000 0.900 269 L HN 0.237 nan 8.230 nan 0.000 0.435 270 F N -0.025 119.804 119.950 -0.201 0.000 2.134 270 F HA -0.277 4.250 4.527 0.001 0.000 0.299 270 F C 2.598 178.438 175.800 0.067 0.000 1.097 270 F CA 1.907 59.935 58.000 0.046 0.000 1.264 270 F CB -0.248 38.766 39.000 0.023 0.000 1.001 270 F HN 0.247 nan 8.300 nan 0.000 0.479 271 Q N 0.826 120.791 119.800 0.274 0.000 1.927 271 Q HA -0.269 4.071 4.340 0.001 0.000 0.210 271 Q C 2.129 178.186 176.000 0.095 0.000 1.001 271 Q CA 2.615 58.538 55.803 0.200 0.000 0.862 271 Q CB -0.611 28.212 28.738 0.142 0.000 0.934 271 Q HN 0.531 nan 8.270 nan 0.000 0.420 272 E N -0.109 120.104 120.200 0.022 0.000 2.035 272 E HA -0.253 4.098 4.350 0.001 0.000 0.204 272 E C 2.118 178.687 176.600 -0.052 0.000 1.025 272 E CA 1.729 58.115 56.400 -0.023 0.000 0.835 272 E CB -0.154 29.509 29.700 -0.062 0.000 0.764 272 E HN 0.260 nan 8.360 nan 0.000 0.457 273 K N -0.204 120.101 120.400 -0.158 0.000 2.009 273 K HA -0.135 4.185 4.320 0.001 0.000 0.210 273 K C 1.930 178.554 176.600 0.040 0.000 1.049 273 K CA 1.320 57.498 56.287 -0.180 0.000 0.929 273 K CB -0.081 32.042 32.500 -0.628 0.000 0.714 273 K HN 0.149 nan 8.250 nan 0.000 0.440 274 M N -0.126 119.441 119.600 -0.055 0.000 2.595 274 M HA 0.085 4.566 4.480 0.001 0.000 0.248 274 M C 1.984 178.396 176.300 0.187 0.000 1.119 274 M CA 0.345 55.649 55.300 0.008 0.000 1.079 274 M CB -0.786 31.615 32.600 -0.332 0.000 1.472 274 M HN 0.082 nan 8.290 nan 0.000 0.501 275 A N 1.537 124.446 122.820 0.150 0.000 2.042 275 A HA -0.190 4.131 4.320 0.001 0.000 0.222 275 A C 1.491 179.156 177.584 0.135 0.000 1.167 275 A CA 1.950 54.075 52.037 0.147 0.000 0.649 275 A CB -0.901 18.156 19.000 0.096 0.000 0.809 275 A HN 0.664 nan 8.150 nan 0.000 0.457 276 D N -1.311 119.177 120.400 0.146 0.000 2.325 276 D HA 0.201 4.842 4.640 0.001 0.000 0.234 276 D C 0.306 176.693 176.300 0.146 0.000 1.122 276 D CA 0.101 54.171 54.000 0.117 0.000 0.850 276 D CB -0.059 40.783 40.800 0.069 0.000 0.921 276 D HN 0.417 nan 8.370 nan 0.000 0.513 277 L N -0.110 121.219 121.223 0.176 0.000 2.309 277 L HA 0.403 4.744 4.340 0.001 0.000 0.261 277 L C -2.442 174.467 176.870 0.066 0.000 1.021 277 L CA -2.350 52.573 54.840 0.137 0.000 0.823 277 L CB 2.348 44.526 42.059 0.198 0.000 1.366 277 L HN -0.326 nan 8.230 nan 0.000 0.423 278 P HA 0.138 nan 4.420 nan 0.000 0.266 278 P C 0.140 177.317 177.300 -0.206 0.000 1.215 278 P CA -0.269 62.771 63.100 -0.099 0.000 0.763 278 P CB 0.608 32.232 31.700 -0.127 0.000 0.806 279 R N 2.881 123.332 120.500 -0.082 0.000 2.094 279 R HA -0.194 4.147 4.340 0.001 0.000 0.239 279 R C 1.279 177.435 176.300 -0.239 0.000 1.137 279 R CA 1.821 57.890 56.100 -0.052 0.000 0.943 279 R CB -0.552 29.766 30.300 0.030 0.000 0.850 279 R HN 0.491 nan 8.270 nan 0.000 0.433 280 E N 0.702 120.782 120.200 -0.200 0.000 2.339 280 E HA -0.174 4.177 4.350 0.001 0.000 0.201 280 E C 1.776 178.165 176.600 -0.351 0.000 1.015 280 E CA 0.536 56.808 56.400 -0.213 0.000 0.841 280 E CB -0.342 29.273 29.700 -0.141 0.000 0.754 280 E HN 0.319 nan 8.360 nan 0.000 0.508 281 L N -0.526 120.331 121.223 -0.610 0.000 2.456 281 L HA -0.011 4.329 4.340 0.001 0.000 0.224 281 L C -0.103 176.194 176.870 -0.955 0.000 1.148 281 L CA 0.382 54.727 54.840 -0.825 0.000 0.825 281 L CB 0.070 41.504 42.059 -1.042 0.000 0.937 281 L HN 0.071 nan 8.230 nan 0.000 0.450 282 F N -1.087 118.652 119.950 -0.352 0.000 2.513 282 F HA 0.319 4.846 4.527 0.001 0.000 0.358 282 F C -1.404 173.829 175.800 -0.945 0.000 1.118 282 F CA -2.124 55.308 58.000 -0.947 0.000 1.037 282 F CB 0.557 38.941 39.000 -1.025 0.000 1.276 282 F HN -0.223 nan 8.300 nan 0.000 0.446 283 P HA -0.229 nan 4.420 nan 0.000 0.209 283 P C 0.336 177.545 177.300 -0.151 0.000 1.167 283 P CA 1.290 64.257 63.100 -0.222 0.000 0.941 283 P CB -0.375 31.326 31.700 0.001 0.000 0.787 284 W N 2.046 123.413 121.300 0.112 0.000 2.571 284 W HA -0.019 4.641 4.660 0.001 0.000 0.334 284 W C 0.483 177.020 176.519 0.029 0.000 1.141 284 W CA -0.796 56.583 57.345 0.056 0.000 1.299 284 W CB -1.062 28.396 29.460 -0.003 0.000 1.154 284 W HN 0.021 nan 8.180 nan 0.000 0.563 285 E N 0.000 120.335 120.200 0.225 0.000 2.725 285 E HA 0.000 4.350 4.350 0.001 0.000 0.291 285 E CA 0.000 56.480 56.400 0.134 0.000 0.976 285 E CB 0.000 29.792 29.700 0.153 0.000 0.812 285 E HN 0.000 nan 8.360 nan 0.000 0.440