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 2i29_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKYMITSKGD EKSDLLRLNM IAGFGEYDME YDDVEPEIVI SIGGDGTFLS DATA SEQUENCE AFHQYEERLD EIAFIGIHTX XXGFYADWRP AEADKLVKLL AKGEYQKVSY DATA SEQUENCE PLLKTTVKYX XXXXEATYLA LNESTVKSSG GPFVVDVVIN DIHFERFRGD DATA SEQUENCE GLCMSTPSGT TAYNKSLGGA LMHPSIEAMQ LTEMASINNR VYRTIGSPLV DATA SEQUENCE FPKHHVVSLQ PVNDKDFQIS VDHLSILHRD VQEIRYEVSA KKIHFARFRS DATA SEQUENCE FPFWRRVHDS FIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 K N 1.378 121.754 120.400 -0.042 0.000 2.448 2 K HA 0.410 4.732 4.320 0.004 0.000 0.278 2 K C -1.432 175.095 176.600 -0.122 0.000 1.009 2 K CA 0.391 56.624 56.287 -0.090 0.000 0.995 2 K CB 0.320 32.739 32.500 -0.135 0.000 0.917 2 K HN 0.657 nan 8.250 nan 0.000 0.481 3 Y N 0.024 120.097 120.300 -0.379 0.000 2.609 3 Y HA 0.560 5.112 4.550 0.004 0.000 0.336 3 Y C -1.170 174.331 175.900 -0.664 0.000 1.129 3 Y CA -1.650 56.153 58.100 -0.495 0.000 1.040 3 Y CB 1.044 39.160 38.460 -0.573 0.000 1.310 3 Y HN 0.521 nan 8.280 nan 0.000 0.460 4 M N 2.098 121.260 119.600 -0.730 0.000 2.618 4 M HA 0.814 5.296 4.480 0.004 0.000 0.281 4 M C -2.259 173.898 176.300 -0.239 0.000 1.267 4 M CA -0.868 53.862 55.300 -0.951 0.000 0.845 4 M CB 2.486 34.638 32.600 -0.748 0.000 1.732 4 M HN 0.557 nan 8.290 nan 0.000 0.461 5 I N 1.575 122.152 120.570 0.012 0.000 2.478 5 I HA 0.491 4.663 4.170 0.004 0.000 0.287 5 I C -0.369 175.872 176.117 0.207 0.000 1.042 5 I CA -0.723 60.703 61.300 0.211 0.000 1.067 5 I CB 2.331 40.549 38.000 0.365 0.000 1.233 5 I HN 0.973 nan 8.210 nan 0.000 0.431 6 T N 1.843 116.498 114.554 0.168 0.000 2.922 6 T HA 0.566 4.918 4.350 0.004 0.000 0.285 6 T C -0.167 174.623 174.700 0.149 0.000 1.005 6 T CA -0.581 61.613 62.100 0.157 0.000 1.061 6 T CB 1.928 70.884 68.868 0.146 0.000 1.007 6 T HN 0.531 nan 8.240 nan 0.000 0.502 7 S N 0.401 116.176 115.700 0.124 0.000 2.548 7 S HA 0.371 4.843 4.470 0.004 0.000 0.286 7 S C 0.885 175.538 174.600 0.088 0.000 1.098 7 S CA -0.949 57.316 58.200 0.108 0.000 0.930 7 S CB 1.759 65.015 63.200 0.094 0.000 1.070 7 S HN 0.889 nan 8.310 nan 0.000 0.480 8 K N 2.216 122.665 120.400 0.083 0.000 2.211 8 K HA -0.039 4.284 4.320 0.004 0.000 0.204 8 K C 1.289 177.917 176.600 0.046 0.000 1.047 8 K CA 1.663 57.988 56.287 0.064 0.000 0.935 8 K CB -0.716 31.820 32.500 0.060 0.000 0.728 8 K HN 1.269 nan 8.250 nan 0.000 0.452 9 G N 1.880 110.707 108.800 0.045 0.000 2.194 9 G HA2 -0.232 3.731 3.960 0.004 0.000 0.236 9 G HA3 -0.232 3.731 3.960 0.004 0.000 0.236 9 G C -0.155 174.761 174.900 0.026 0.000 0.987 9 G CA 0.382 45.502 45.100 0.035 0.000 0.635 9 G HN 0.617 nan 8.290 nan 0.000 0.520 10 D N 0.280 120.695 120.400 0.025 0.000 2.377 10 D HA 0.559 5.201 4.640 0.004 0.000 0.245 10 D C 1.316 177.626 176.300 0.018 0.000 1.196 10 D CA 0.660 54.671 54.000 0.018 0.000 0.962 10 D CB -0.026 40.783 40.800 0.015 0.000 1.127 10 D HN 0.609 nan 8.370 nan 0.000 0.471 11 E N 0.073 120.280 120.200 0.013 0.000 2.077 11 E HA -0.173 4.179 4.350 0.004 0.000 0.193 11 E C 2.223 178.830 176.600 0.011 0.000 0.989 11 E CA 2.812 59.218 56.400 0.011 0.000 0.800 11 E CB -1.334 28.371 29.700 0.007 0.000 0.746 11 E HN 0.736 nan 8.360 nan 0.000 0.452 12 K N 0.689 121.094 120.400 0.009 0.000 2.026 12 K HA -0.089 4.233 4.320 0.004 0.000 0.208 12 K C 2.631 179.241 176.600 0.016 0.000 1.048 12 K CA 1.877 58.168 56.287 0.008 0.000 0.929 12 K CB -1.066 31.434 32.500 -0.001 0.000 0.713 12 K HN 0.426 nan 8.250 nan 0.000 0.439 13 S N 1.339 117.053 115.700 0.024 0.000 2.368 13 S HA -0.122 4.350 4.470 0.004 0.000 0.224 13 S C 1.870 176.499 174.600 0.048 0.000 1.029 13 S CA 1.093 59.318 58.200 0.041 0.000 0.988 13 S CB -0.244 62.986 63.200 0.050 0.000 0.838 13 S HN 0.644 nan 8.310 nan 0.000 0.462 14 D N 1.776 122.201 120.400 0.040 0.000 2.097 14 D HA -0.083 4.560 4.640 0.004 0.000 0.195 14 D C 2.404 178.724 176.300 0.034 0.000 0.989 14 D CA 1.453 55.476 54.000 0.040 0.000 0.827 14 D CB -0.900 39.917 40.800 0.028 0.000 0.966 14 D HN 0.376 nan 8.370 nan 0.000 0.456 15 L N 0.515 121.751 121.223 0.023 0.000 2.046 15 L HA -0.027 4.315 4.340 0.004 0.000 0.208 15 L C 2.565 179.445 176.870 0.018 0.000 1.077 15 L CA 1.595 56.445 54.840 0.016 0.000 0.747 15 L CB -1.602 40.462 42.059 0.008 0.000 0.896 15 L HN 0.108 nan 8.230 nan 0.000 0.432 16 L N -0.672 120.564 121.223 0.023 0.000 2.093 16 L HA -0.121 4.221 4.340 0.004 0.000 0.208 16 L C 2.809 179.703 176.870 0.040 0.000 1.085 16 L CA 2.257 57.110 54.840 0.022 0.000 0.755 16 L CB -0.691 41.383 42.059 0.026 0.000 0.904 16 L HN 0.601 nan 8.230 nan 0.000 0.435 17 R N -0.701 119.840 120.500 0.068 0.000 2.073 17 R HA -0.143 4.199 4.340 0.004 0.000 0.234 17 R C 2.267 178.629 176.300 0.104 0.000 1.134 17 R CA 1.745 57.912 56.100 0.112 0.000 0.952 17 R CB -0.407 29.969 30.300 0.127 0.000 0.850 17 R HN 0.421 nan 8.270 nan 0.000 0.433 18 L N 1.054 122.313 121.223 0.059 0.000 2.012 18 L HA -0.225 4.117 4.340 0.004 0.000 0.210 18 L C 2.161 179.051 176.870 0.034 0.000 1.073 18 L CA 1.367 56.231 54.840 0.039 0.000 0.748 18 L CB -0.657 41.411 42.059 0.015 0.000 0.891 18 L HN 0.303 nan 8.230 nan 0.000 0.431 19 N N -0.220 118.488 118.700 0.013 0.000 2.166 19 N HA -0.168 4.574 4.740 0.004 0.000 0.186 19 N C 1.875 177.357 175.510 -0.047 0.000 1.019 19 N CA 1.403 54.443 53.050 -0.017 0.000 0.856 19 N CB -0.194 38.276 38.487 -0.029 0.000 0.993 19 N HN 0.328 nan 8.380 nan 0.000 0.426 20 M N 0.063 119.641 119.600 -0.037 0.000 2.099 20 M HA -0.062 4.421 4.480 0.004 0.000 0.262 20 M C 1.990 178.291 176.300 0.002 0.000 1.067 20 M CA 1.131 56.354 55.300 -0.129 0.000 1.124 20 M CB -0.302 32.282 32.600 -0.027 0.000 1.353 20 M HN 0.060 nan 8.290 nan 0.000 0.410 21 I N 0.355 121.066 120.570 0.235 0.000 2.151 21 I HA -0.311 3.861 4.170 0.004 0.000 0.243 21 I C 2.712 178.967 176.117 0.229 0.000 1.080 21 I CA 1.454 62.980 61.300 0.377 0.000 1.339 21 I CB -0.561 37.583 38.000 0.239 0.000 1.039 21 I HN 0.277 nan 8.210 nan 0.000 0.409 22 A N 0.767 123.642 122.820 0.091 0.000 1.902 22 A HA -0.128 4.195 4.320 0.004 0.000 0.217 22 A C 2.444 180.034 177.584 0.010 0.000 1.181 22 A CA 1.863 53.926 52.037 0.043 0.000 0.623 22 A CB -1.438 17.564 19.000 0.004 0.000 0.818 22 A HN 0.472 nan 8.150 nan 0.000 0.443 23 G N -1.211 107.547 108.800 -0.071 0.000 2.440 23 G HA2 -0.204 3.758 3.960 0.004 0.000 0.218 23 G HA3 -0.204 3.758 3.960 0.004 0.000 0.218 23 G C 1.431 176.304 174.900 -0.044 0.000 1.154 23 G CA 1.065 46.080 45.100 -0.141 0.000 0.767 23 G HN 0.503 nan 8.290 nan 0.000 0.552 24 F N 1.284 121.281 119.950 0.079 0.000 2.234 24 F HA 0.060 4.589 4.527 0.003 0.000 0.299 24 F C 2.922 178.812 175.800 0.150 0.000 1.087 24 F CA 0.371 58.420 58.000 0.081 0.000 1.340 24 F CB -0.129 38.756 39.000 -0.192 0.000 1.031 24 F HN 0.218 nan 8.300 nan 0.000 0.500 25 G N 0.091 109.062 108.800 0.284 0.000 2.450 25 G HA2 -0.229 3.734 3.960 0.004 0.000 0.220 25 G HA3 -0.229 3.734 3.960 0.004 0.000 0.220 25 G C 1.462 176.409 174.900 0.079 0.000 1.130 25 G CA 0.810 46.014 45.100 0.174 0.000 0.760 25 G HN 0.264 nan 8.290 nan 0.000 0.557 26 E N -0.272 119.924 120.200 -0.007 0.000 2.268 26 E HA -0.014 4.338 4.350 0.004 0.000 0.195 26 E C 0.594 177.001 176.600 -0.320 0.000 0.995 26 E CA 0.558 56.838 56.400 -0.200 0.000 0.836 26 E CB -0.138 29.355 29.700 -0.345 0.000 0.763 26 E HN 0.587 nan 8.360 nan 0.000 0.491 27 Y N 0.946 121.284 120.300 0.064 0.000 2.861 27 Y HA 0.481 5.033 4.550 0.004 0.000 0.370 27 Y C 0.645 176.598 175.900 0.087 0.000 1.249 27 Y CA 0.046 58.189 58.100 0.073 0.000 1.306 27 Y CB 0.550 39.066 38.460 0.094 0.000 1.503 27 Y HN -0.080 nan 8.280 nan 0.000 0.750 28 D N -0.441 120.124 120.400 0.275 0.000 2.198 28 D HA 0.439 5.082 4.640 0.004 0.000 0.147 28 D C -0.716 175.661 176.300 0.129 0.000 1.149 28 D CA -0.524 53.584 54.000 0.181 0.000 1.107 28 D CB -0.151 nan 40.800 nan 0.000 2.198 28 D HN 0.604 nan 8.370 nan 0.000 0.584 29 M N 0.446 120.114 119.600 0.113 0.000 2.833 29 M HA -0.069 4.413 4.480 0.004 0.000 0.209 29 M C -0.272 176.178 176.300 0.249 0.000 0.796 29 M CA 0.076 55.465 55.300 0.148 0.000 0.714 29 M CB -1.047 31.660 32.600 0.178 0.000 2.168 29 M HN 0.794 nan 8.290 nan 0.000 0.761 30 E N 0.439 120.746 120.200 0.177 0.000 2.313 30 E HA 0.213 4.565 4.350 0.004 0.000 0.276 30 E C -0.949 175.671 176.600 0.033 0.000 1.031 30 E CA -0.530 55.949 56.400 0.131 0.000 0.857 30 E CB 0.747 30.475 29.700 0.047 0.000 1.040 30 E HN 0.417 nan 8.360 nan 0.000 0.408 31 Y N 4.328 124.509 120.300 -0.198 0.000 2.393 31 Y HA 0.151 4.703 4.550 0.003 0.000 0.338 31 Y C -0.620 175.068 175.900 -0.354 0.000 1.029 31 Y CA 0.231 57.960 58.100 -0.618 0.000 1.239 31 Y CB 0.718 38.900 38.460 -0.463 0.000 1.170 31 Y HN 0.430 nan 8.280 nan 0.000 0.515 32 D N 5.489 125.529 120.400 -0.600 0.000 2.470 32 D HA 0.046 4.689 4.640 0.004 0.000 0.233 32 D C -0.712 175.345 176.300 -0.406 0.000 1.372 32 D CA -0.355 53.458 54.000 -0.311 0.000 0.994 32 D CB 0.934 41.618 40.800 -0.193 0.000 1.377 32 D HN 0.791 nan 8.370 nan 0.000 0.586 33 D N 2.103 122.363 120.400 -0.234 0.000 2.340 33 D HA -0.023 4.619 4.640 0.004 0.000 0.220 33 D C 1.354 177.706 176.300 0.087 0.000 1.039 33 D CA 0.126 54.074 54.000 -0.086 0.000 0.866 33 D CB 0.534 41.368 40.800 0.058 0.000 0.913 33 D HN 0.152 nan 8.370 nan 0.000 0.523 34 V N 0.248 120.172 119.914 0.017 0.000 2.341 34 V HA 0.173 4.295 4.120 0.004 0.000 0.240 34 V C 1.762 177.884 176.094 0.047 0.000 1.035 34 V CA 1.864 64.194 62.300 0.050 0.000 1.033 34 V CB -0.582 31.247 31.823 0.010 0.000 0.678 34 V HN 0.459 nan 8.190 nan 0.000 0.464 35 E N 1.375 121.546 120.200 -0.048 0.000 3.896 35 E HA 0.421 4.774 4.350 0.004 0.000 0.217 35 E C -2.646 173.845 176.600 -0.183 0.000 1.150 35 E CA -1.643 54.705 56.400 -0.087 0.000 1.338 35 E CB -0.052 29.613 29.700 -0.059 0.000 1.242 35 E HN 0.515 nan 8.360 nan 0.000 0.435 36 P HA 0.310 nan 4.420 nan 0.000 0.277 36 P C -0.058 177.030 177.300 -0.352 0.000 1.240 36 P CA -0.000 62.869 63.100 -0.384 0.000 0.798 36 P CB 1.675 33.027 31.700 -0.579 0.000 0.979 37 E N 0.378 120.410 120.200 -0.279 0.000 2.415 37 E HA 0.206 4.558 4.350 0.004 0.000 0.197 37 E C 0.205 176.638 176.600 -0.280 0.000 1.007 37 E CA 0.304 56.565 56.400 -0.230 0.000 0.890 37 E CB 0.202 29.820 29.700 -0.137 0.000 0.891 37 E HN 0.409 nan 8.360 nan 0.000 0.496 38 I N 1.150 121.525 120.570 -0.325 0.000 2.534 38 I HA 0.234 4.406 4.170 0.004 0.000 0.288 38 I C -1.146 174.736 176.117 -0.392 0.000 1.077 38 I CA -0.900 60.201 61.300 -0.331 0.000 1.051 38 I CB 2.612 40.468 38.000 -0.240 0.000 1.234 38 I HN -0.269 nan 8.210 nan 0.000 0.425 39 V N 7.271 126.902 119.914 -0.470 0.000 2.378 39 V HA 0.477 4.599 4.120 0.004 0.000 0.288 39 V C -0.158 175.875 176.094 -0.101 0.000 1.016 39 V CA -0.398 61.662 62.300 -0.400 0.000 0.840 39 V CB 1.809 33.225 31.823 -0.678 0.000 0.994 39 V HN 0.453 nan 8.190 nan 0.000 0.431 40 I N 4.030 124.610 120.570 0.016 0.000 2.354 40 I HA 0.448 4.621 4.170 0.004 0.000 0.292 40 I C 0.288 176.515 176.117 0.182 0.000 0.989 40 I CA 0.013 61.399 61.300 0.144 0.000 1.188 40 I CB 1.907 40.002 38.000 0.159 0.000 1.342 40 I HN 0.605 nan 8.210 nan 0.000 0.457 41 S N 7.761 123.614 115.700 0.255 0.000 2.449 41 S HA 0.664 5.136 4.470 0.004 0.000 0.310 41 S C -0.681 174.086 174.600 0.278 0.000 1.096 41 S CA -0.575 57.779 58.200 0.256 0.000 1.095 41 S CB 0.528 63.888 63.200 0.267 0.000 1.007 41 S HN 0.466 nan 8.310 nan 0.000 0.474 42 I N 5.095 125.792 120.570 0.213 0.000 2.382 42 I HA 0.673 4.845 4.170 0.004 0.000 0.285 42 I C 0.847 177.057 176.117 0.155 0.000 1.007 42 I CA -0.388 61.021 61.300 0.181 0.000 1.142 42 I CB 0.995 39.079 38.000 0.140 0.000 1.289 42 I HN 0.962 nan 8.210 nan 0.000 0.453 43 G N 4.260 113.156 108.800 0.161 0.000 2.553 43 G HA2 0.348 4.310 3.960 0.004 0.000 0.106 43 G HA3 0.348 4.310 3.960 0.004 0.000 0.106 43 G C -0.607 174.390 174.900 0.161 0.000 1.126 43 G CA 0.031 45.208 45.100 0.129 0.000 1.075 43 G HN 0.735 nan 8.290 nan 0.000 0.472 44 G N -1.228 107.681 108.800 0.182 0.000 2.971 44 G HA2 0.503 4.465 3.960 0.004 0.000 0.235 44 G HA3 0.503 4.465 3.960 0.004 0.000 0.235 44 G C 0.094 175.168 174.900 0.290 0.000 1.351 44 G CA 0.766 46.003 45.100 0.227 0.000 1.039 44 G HN 0.320 nan 8.290 nan 0.000 0.563 45 D N -0.162 120.410 120.400 0.287 0.000 2.178 45 D HA -0.068 4.574 4.640 0.004 0.000 0.202 45 D C 2.481 178.984 176.300 0.340 0.000 0.974 45 D CA 1.358 55.581 54.000 0.373 0.000 0.841 45 D CB -0.425 40.583 40.800 0.347 0.000 0.953 45 D HN 0.405 nan 8.370 nan 0.000 0.478 46 G N 0.548 109.481 108.800 0.222 0.000 2.440 46 G HA2 -0.279 3.683 3.960 0.004 0.000 0.218 46 G HA3 -0.279 3.683 3.960 0.004 0.000 0.218 46 G C 1.715 176.705 174.900 0.151 0.000 1.154 46 G CA 1.540 46.724 45.100 0.141 0.000 0.767 46 G HN 0.229 nan 8.290 nan 0.000 0.552 47 T N 0.498 115.160 114.554 0.179 0.000 2.737 47 T HA -0.093 4.259 4.350 0.004 0.000 0.265 47 T C 1.962 176.797 174.700 0.224 0.000 1.038 47 T CA 1.058 63.264 62.100 0.175 0.000 1.144 47 T CB -0.315 68.661 68.868 0.181 0.000 0.866 47 T HN 0.236 nan 8.240 nan 0.000 0.434 48 F N 1.442 121.497 119.950 0.175 0.000 2.126 48 F HA -0.097 4.431 4.527 0.003 0.000 0.299 48 F C 1.911 177.771 175.800 0.101 0.000 1.096 48 F CA 0.870 58.966 58.000 0.161 0.000 1.255 48 F CB -0.233 38.882 39.000 0.192 0.000 0.997 48 F HN -0.007 nan 8.300 nan 0.000 0.479 49 L N -0.306 121.118 121.223 0.335 0.000 2.012 49 L HA -0.218 4.124 4.340 0.004 0.000 0.210 49 L C 2.614 179.683 176.870 0.332 0.000 1.073 49 L CA 1.729 56.756 54.840 0.311 0.000 0.748 49 L CB -1.780 40.474 42.059 0.324 0.000 0.891 49 L HN 0.107 nan 8.230 nan 0.000 0.431 50 S N -0.302 115.525 115.700 0.212 0.000 2.370 50 S HA -0.210 4.262 4.470 0.004 0.000 0.226 50 S C 2.127 176.801 174.600 0.123 0.000 1.033 50 S CA 1.238 59.532 58.200 0.157 0.000 1.011 50 S CB -0.293 62.959 63.200 0.086 0.000 0.852 50 S HN 0.537 nan 8.310 nan 0.000 0.457 51 A N 1.108 123.979 122.820 0.085 0.000 1.865 51 A HA -0.144 4.178 4.320 0.004 0.000 0.217 51 A C 1.926 179.613 177.584 0.172 0.000 1.191 51 A CA 1.835 53.941 52.037 0.116 0.000 0.623 51 A CB -1.036 17.977 19.000 0.022 0.000 0.826 51 A HN 0.541 nan 8.150 nan 0.000 0.444 52 F N 0.255 120.038 119.950 -0.278 0.000 2.126 52 F HA -0.242 4.286 4.527 0.002 0.000 0.299 52 F C 2.375 178.055 175.800 -0.200 0.000 1.096 52 F CA 2.331 60.059 58.000 -0.453 0.000 1.255 52 F CB -0.365 38.208 39.000 -0.712 0.000 0.997 52 F HN 0.393 nan 8.300 nan 0.000 0.479 53 H N -0.874 118.128 119.070 -0.114 0.000 2.495 53 H HA -0.075 4.486 4.556 0.007 0.000 0.287 53 H C 1.991 177.199 175.328 -0.200 0.000 1.033 53 H CA 1.254 57.186 56.048 -0.194 0.000 1.307 53 H CB -0.124 29.654 29.762 0.027 0.000 1.401 53 H HN 0.338 nan 8.280 nan 0.000 0.555 54 Q N 0.471 120.211 119.800 -0.100 0.000 2.167 54 Q HA -0.120 4.222 4.340 0.004 0.000 0.202 54 Q C 0.311 175.980 176.000 -0.552 0.000 0.970 54 Q CA 1.340 56.942 55.803 -0.335 0.000 0.855 54 Q CB 0.024 28.510 28.738 -0.419 0.000 0.911 54 Q HN 0.436 nan 8.270 nan 0.000 0.438 55 Y N -0.181 120.064 120.300 -0.092 0.000 2.716 55 Y HA 0.210 4.763 4.550 0.005 0.000 0.260 55 Y C 0.720 176.514 175.900 -0.175 0.000 1.141 55 Y CA -0.173 57.868 58.100 -0.098 0.000 1.168 55 Y CB 0.059 38.482 38.460 -0.061 0.000 1.189 55 Y HN 0.292 nan 8.280 nan 0.000 0.549 56 E N -0.554 119.502 120.200 -0.239 0.000 2.472 56 E HA -0.170 4.182 4.350 0.004 0.000 0.200 56 E C 0.735 177.237 176.600 -0.164 0.000 1.046 56 E CA 1.174 57.338 56.400 -0.393 0.000 0.871 56 E CB 0.113 29.452 29.700 -0.601 0.000 0.806 56 E HN 0.320 nan 8.360 nan 0.000 0.533 57 E N 0.013 120.166 120.200 -0.079 0.000 2.442 57 E HA 0.073 4.425 4.350 0.004 0.000 0.195 57 E C 1.349 177.945 176.600 -0.006 0.000 1.030 57 E CA 0.991 57.370 56.400 -0.035 0.000 0.869 57 E CB 0.589 30.272 29.700 -0.028 0.000 0.857 57 E HN 0.350 nan 8.360 nan 0.000 0.505 58 R N 0.522 121.031 120.500 0.014 0.000 2.700 58 R HA 0.318 4.660 4.340 0.004 0.000 0.399 58 R C 1.118 177.428 176.300 0.017 0.000 1.115 58 R CA -0.121 55.987 56.100 0.014 0.000 1.058 58 R CB -1.417 28.889 30.300 0.011 0.000 1.389 58 R HN 0.118 nan 8.270 nan 0.000 0.582 59 L N -0.448 120.798 121.223 0.038 0.000 2.127 59 L HA -0.141 4.202 4.340 0.004 0.000 0.211 59 L C 1.493 178.449 176.870 0.144 0.000 1.089 59 L CA 1.476 56.369 54.840 0.089 0.000 0.757 59 L CB 0.060 42.149 42.059 0.050 0.000 0.899 59 L HN 0.391 nan 8.230 nan 0.000 0.434 60 D N -0.406 120.072 120.400 0.129 0.000 2.355 60 D HA -0.085 4.557 4.640 0.004 0.000 0.218 60 D C 1.573 177.937 176.300 0.107 0.000 1.004 60 D CA 0.635 54.755 54.000 0.199 0.000 0.880 60 D CB 0.431 41.305 40.800 0.123 0.000 0.911 60 D HN 0.300 nan 8.370 nan 0.000 0.528 61 E N -0.882 119.345 120.200 0.046 0.000 2.447 61 E HA 0.280 4.632 4.350 0.004 0.000 0.204 61 E C 0.219 176.771 176.600 -0.079 0.000 0.977 61 E CA 0.070 56.453 56.400 -0.028 0.000 0.950 61 E CB 1.302 30.971 29.700 -0.051 0.000 0.975 61 E HN 0.212 nan 8.360 nan 0.000 0.496 62 I N 0.747 121.266 120.570 -0.086 0.000 2.493 62 I HA 0.525 4.697 4.170 0.004 0.000 0.298 62 I C -0.512 175.501 176.117 -0.174 0.000 0.998 62 I CA -1.202 59.937 61.300 -0.268 0.000 1.137 62 I CB 1.830 39.491 38.000 -0.566 0.000 1.310 62 I HN -0.099 nan 8.210 nan 0.000 0.445 63 A N 5.948 128.626 122.820 -0.237 0.000 2.318 63 A HA 0.766 5.088 4.320 0.004 0.000 0.324 63 A C -1.109 176.330 177.584 -0.242 0.000 1.170 63 A CA -0.320 51.657 52.037 -0.101 0.000 0.810 63 A CB 0.484 19.482 19.000 -0.003 0.000 1.198 63 A HN 0.514 nan 8.150 nan 0.000 0.484 64 F N 1.288 121.215 119.950 -0.039 0.000 2.422 64 F HA 0.662 5.192 4.527 0.004 0.000 0.333 64 F C 0.031 176.017 175.800 0.310 0.000 1.095 64 F CA -0.212 57.811 58.000 0.038 0.000 1.038 64 F CB 1.764 40.737 39.000 -0.046 0.000 1.156 64 F HN 0.323 nan 8.300 nan 0.000 0.483 65 I N 1.410 122.301 120.570 0.535 0.000 2.647 65 I HA 0.629 4.801 4.170 0.004 0.000 0.295 65 I C -0.036 176.484 176.117 0.670 0.000 1.078 65 I CA -0.455 61.202 61.300 0.594 0.000 1.048 65 I CB 2.205 40.437 38.000 0.387 0.000 1.239 65 I HN 0.616 nan 8.210 nan 0.000 0.421 66 G N 5.768 114.980 108.800 0.688 0.000 2.470 66 G HA2 0.787 4.749 3.960 0.004 0.000 0.320 66 G HA3 0.787 4.749 3.960 0.004 0.000 0.320 66 G C -0.904 174.289 174.900 0.487 0.000 1.245 66 G CA -0.460 45.009 45.100 0.616 0.000 0.935 66 G HN 0.463 nan 8.290 nan 0.000 0.476 67 I N 1.412 122.217 120.570 0.393 0.000 2.378 67 I HA 0.231 4.403 4.170 0.004 0.000 0.291 67 I C -0.427 175.869 176.117 0.298 0.000 0.992 67 I CA -0.973 60.526 61.300 0.333 0.000 1.154 67 I CB 1.991 40.125 38.000 0.223 0.000 1.315 67 I HN 0.652 nan 8.210 nan 0.000 0.448 68 H N 5.135 124.311 119.070 0.178 0.000 2.556 68 H HA 0.348 4.906 4.556 0.003 0.000 0.310 68 H C 0.120 175.505 175.328 0.096 0.000 1.057 68 H CA -0.531 55.594 56.048 0.129 0.000 1.264 68 H CB 0.956 30.774 29.762 0.093 0.000 1.404 68 H HN 0.722 nan 8.280 nan 0.000 0.462 74 F N 1.355 121.188 119.950 -0.196 0.000 2.102 74 F HA 0.008 4.538 4.527 0.005 0.000 0.298 74 F C 2.022 177.600 175.800 -0.371 0.000 1.105 74 F CA 1.527 59.324 58.000 -0.338 0.000 1.239 74 F CB 0.197 38.933 39.000 -0.441 0.000 0.991 74 F HN 0.435 nan 8.300 nan 0.000 0.474 75 Y N 0.241 120.474 120.300 -0.112 0.000 2.616 75 Y HA 0.259 4.810 4.550 0.003 0.000 0.296 75 Y C 1.109 176.802 175.900 -0.344 0.000 1.154 75 Y CA 0.094 57.954 58.100 -0.400 0.000 1.325 75 Y CB -1.069 36.960 38.460 -0.718 0.000 1.007 75 Y HN 0.034 nan 8.280 nan 0.000 0.542 76 A N -0.074 122.738 122.820 -0.013 0.000 2.290 76 A HA 0.536 4.858 4.320 0.004 0.000 0.310 76 A C 0.238 177.844 177.584 0.037 0.000 1.202 76 A CA -0.120 51.980 52.037 0.105 0.000 0.837 76 A CB 0.248 19.383 19.000 0.225 0.000 1.139 76 A HN 0.458 nan 8.150 nan 0.000 0.509 77 D N -0.506 119.951 120.400 0.094 0.000 4.286 77 D HA -0.191 4.452 4.640 0.004 0.000 0.203 77 D C -0.451 175.600 176.300 -0.416 0.000 1.071 77 D CA 3.027 56.988 54.000 -0.065 0.000 2.291 77 D CB -1.037 39.849 40.800 0.144 0.000 1.164 77 D HN 0.728 nan 8.370 nan 0.000 0.407 78 W N 0.917 122.248 121.300 0.051 0.000 3.022 78 W HA 0.620 5.282 4.660 0.003 0.000 0.335 78 W C 0.073 176.622 176.519 0.051 0.000 1.133 78 W CA -0.865 56.487 57.345 0.011 0.000 1.219 78 W CB 1.281 30.739 29.460 -0.002 0.000 1.409 78 W HN -0.143 nan 8.180 nan 0.000 0.507 79 R N 2.104 122.753 120.500 0.249 0.000 2.500 79 R HA 0.263 4.606 4.340 0.004 0.000 0.277 79 R C -1.562 174.834 176.300 0.160 0.000 1.026 79 R CA -1.447 54.764 56.100 0.184 0.000 1.058 79 R CB 0.886 31.251 30.300 0.109 0.000 1.078 79 R HN 0.114 nan 8.270 nan 0.000 0.509 80 P HA -0.243 nan 4.420 nan 0.000 0.216 80 P C 0.726 178.049 177.300 0.039 0.000 1.154 80 P CA 1.629 64.762 63.100 0.055 0.000 0.865 80 P CB 0.148 31.863 31.700 0.025 0.000 0.789 81 A N -0.556 122.289 122.820 0.042 0.000 2.172 81 A HA -0.161 4.161 4.320 0.004 0.000 0.216 81 A C 1.797 179.401 177.584 0.034 0.000 1.154 81 A CA 1.240 53.293 52.037 0.026 0.000 0.701 81 A CB -0.897 18.116 19.000 0.022 0.000 0.789 81 A HN 0.263 nan 8.150 nan 0.000 0.465 82 E N -0.494 119.754 120.200 0.080 0.000 2.474 82 E HA 0.234 4.586 4.350 0.004 0.000 0.195 82 E C 1.899 178.490 176.600 -0.015 0.000 1.039 82 E CA 0.298 56.770 56.400 0.120 0.000 0.881 82 E CB 0.034 29.946 29.700 0.354 0.000 0.970 82 E HN 0.594 nan 8.360 nan 0.000 0.486 83 A N 1.848 124.630 122.820 -0.064 0.000 1.940 83 A HA -0.242 4.080 4.320 0.004 0.000 0.219 83 A C 1.611 179.031 177.584 -0.274 0.000 1.176 83 A CA 1.706 53.628 52.037 -0.191 0.000 0.631 83 A CB -0.227 18.703 19.000 -0.117 0.000 0.814 83 A HN 0.088 nan 8.150 nan 0.000 0.446 84 D N -0.284 120.003 120.400 -0.188 0.000 2.178 84 D HA -0.030 4.612 4.640 0.004 0.000 0.202 84 D C 2.349 178.526 176.300 -0.205 0.000 0.974 84 D CA 1.950 55.837 54.000 -0.189 0.000 0.841 84 D CB -0.316 40.418 40.800 -0.111 0.000 0.953 84 D HN 0.573 nan 8.370 nan 0.000 0.478 85 K N 1.101 121.391 120.400 -0.183 0.000 2.026 85 K HA -0.091 4.232 4.320 0.004 0.000 0.208 85 K C 2.061 178.436 176.600 -0.376 0.000 1.048 85 K CA 1.164 57.347 56.287 -0.174 0.000 0.929 85 K CB -1.253 31.225 32.500 -0.037 0.000 0.713 85 K HN 0.116 nan 8.250 nan 0.000 0.439 86 L N 0.979 121.784 121.223 -0.697 0.000 1.990 86 L HA -0.146 4.196 4.340 0.004 0.000 0.213 86 L C 2.506 179.005 176.870 -0.617 0.000 1.072 86 L CA 1.908 56.113 54.840 -1.058 0.000 0.755 86 L CB -0.594 40.617 42.059 -1.414 0.000 0.889 86 L HN 0.220 nan 8.230 nan 0.000 0.432 87 V N 0.292 119.887 119.914 -0.531 0.000 2.282 87 V HA -0.379 3.743 4.120 0.004 0.000 0.249 87 V C 3.060 178.918 176.094 -0.393 0.000 1.057 87 V CA 2.918 64.862 62.300 -0.593 0.000 1.032 87 V CB -1.562 29.798 31.823 -0.771 0.000 0.645 87 V HN 0.673 nan 8.190 nan 0.000 0.447 88 K N -0.320 119.901 120.400 -0.300 0.000 2.026 88 K HA -0.102 4.220 4.320 0.004 0.000 0.208 88 K C 2.039 178.523 176.600 -0.194 0.000 1.048 88 K CA 1.966 58.113 56.287 -0.234 0.000 0.929 88 K CB -0.923 31.539 32.500 -0.063 0.000 0.713 88 K HN 0.519 nan 8.250 nan 0.000 0.439 89 L N -0.334 120.810 121.223 -0.132 0.000 2.056 89 L HA -0.013 4.329 4.340 0.004 0.000 0.207 89 L C 2.791 179.794 176.870 0.221 0.000 1.078 89 L CA 0.949 55.829 54.840 0.065 0.000 0.749 89 L CB -0.272 41.841 42.059 0.091 0.000 0.901 89 L HN 0.351 nan 8.230 nan 0.000 0.433 90 L N -0.305 120.986 121.223 0.113 0.000 2.046 90 L HA -0.221 4.121 4.340 0.004 0.000 0.208 90 L C 2.759 179.658 176.870 0.050 0.000 1.077 90 L CA 1.447 56.401 54.840 0.189 0.000 0.747 90 L CB -0.309 41.812 42.059 0.104 0.000 0.896 90 L HN 0.233 nan 8.230 nan 0.000 0.432 91 A N -0.013 122.721 122.820 -0.144 0.000 1.908 91 A HA -0.275 4.047 4.320 0.004 0.000 0.218 91 A C 2.492 179.976 177.584 -0.167 0.000 1.181 91 A CA 2.486 54.311 52.037 -0.354 0.000 0.627 91 A CB -0.884 nan 19.000 nan 0.000 0.818 91 A HN 0.409 nan 8.150 nan 0.000 0.445 92 K N -1.547 118.799 120.400 -0.089 0.000 2.366 92 K HA 0.319 4.642 4.320 0.004 0.000 0.198 92 K C 1.724 178.361 176.600 0.063 0.000 1.044 92 K CA 1.436 57.727 56.287 0.008 0.000 0.973 92 K CB -1.392 31.128 32.500 0.033 0.000 0.767 92 K HN 2.050 nan 8.250 nan 0.000 0.475 93 G N 1.103 109.989 108.800 0.144 0.000 2.198 93 G HA2 -0.236 3.727 3.960 0.004 0.000 0.257 93 G HA3 -0.236 3.727 3.960 0.004 0.000 0.257 93 G C -0.144 174.818 174.900 0.104 0.000 1.042 93 G CA 0.256 45.472 45.100 0.193 0.000 0.791 93 G HN 0.645 nan 8.290 nan 0.000 0.502 94 E N -0.082 120.254 120.200 0.226 0.000 2.110 94 E HA 0.429 4.781 4.350 0.004 0.000 0.300 94 E C 0.006 176.728 176.600 0.203 0.000 1.278 94 E CA -0.219 56.281 56.400 0.166 0.000 1.365 94 E CB -0.145 29.671 29.700 0.193 0.000 1.283 94 E HN 0.794 nan 8.360 nan 0.000 0.490 95 Y N -2.807 117.406 120.300 -0.145 0.000 2.592 95 Y HA 0.544 5.096 4.550 0.004 0.000 0.334 95 Y C -0.776 174.990 175.900 -0.223 0.000 1.136 95 Y CA -1.174 56.708 58.100 -0.364 0.000 1.042 95 Y CB 0.414 38.247 38.460 -1.045 0.000 1.325 95 Y HN 0.018 nan 8.280 nan 0.000 0.457 96 Q N 1.936 121.686 119.800 -0.083 0.000 2.359 96 Q HA 0.732 5.074 4.340 0.004 0.000 0.275 96 Q C -1.528 174.518 176.000 0.075 0.000 1.082 96 Q CA -1.372 54.388 55.803 -0.072 0.000 0.849 96 Q CB 1.984 30.710 28.738 -0.021 0.000 1.377 96 Q HN 0.730 nan 8.270 nan 0.000 0.452 97 K N 0.265 120.697 120.400 0.054 0.000 2.206 97 K HA 0.687 5.010 4.320 0.004 0.000 0.264 97 K C -1.155 175.528 176.600 0.137 0.000 0.967 97 K CA -0.708 55.652 56.287 0.123 0.000 0.844 97 K CB 2.072 34.609 32.500 0.061 0.000 1.099 97 K HN 0.444 nan 8.250 nan 0.000 0.441 98 V N 2.008 122.040 119.914 0.197 0.000 2.495 98 V HA 0.283 4.406 4.120 0.004 0.000 0.298 98 V C -0.435 175.815 176.094 0.262 0.000 1.031 98 V CA -0.731 61.687 62.300 0.197 0.000 0.871 98 V CB 1.874 33.776 31.823 0.132 0.000 0.988 98 V HN 0.726 nan 8.190 nan 0.000 0.432 99 S N 4.013 119.885 115.700 0.285 0.000 2.449 99 S HA 0.700 5.173 4.470 0.004 0.000 0.310 99 S C -1.153 173.699 174.600 0.420 0.000 1.096 99 S CA -0.432 57.951 58.200 0.304 0.000 1.095 99 S CB 0.684 64.071 63.200 0.312 0.000 1.007 99 S HN 0.506 nan 8.310 nan 0.000 0.474 100 Y N 2.517 122.909 120.300 0.155 0.000 2.387 100 Y HA 0.474 5.026 4.550 0.003 0.000 0.336 100 Y C -2.350 173.553 175.900 0.005 0.000 1.067 100 Y CA -3.283 54.861 58.100 0.075 0.000 1.114 100 Y CB 0.357 38.922 38.460 0.174 0.000 1.208 100 Y HN 0.391 nan 8.280 nan 0.000 0.458 101 P HA 0.295 nan 4.420 nan 0.000 0.274 101 P C -0.762 176.555 177.300 0.028 0.000 1.237 101 P CA -0.084 63.039 63.100 0.038 0.000 0.793 101 P CB 0.890 32.580 31.700 -0.017 0.000 0.977 102 L N 0.748 121.984 121.223 0.022 0.000 2.279 102 L HA 0.610 4.952 4.340 0.004 0.000 0.262 102 L C -0.297 176.594 176.870 0.036 0.000 1.019 102 L CA -1.200 53.656 54.840 0.027 0.000 0.823 102 L CB 1.329 43.429 42.059 0.067 0.000 1.358 102 L HN 0.183 nan 8.230 nan 0.000 0.432 103 L N 1.632 122.889 121.223 0.056 0.000 2.307 103 L HA 0.453 4.795 4.340 0.004 0.000 0.284 103 L C -0.377 176.567 176.870 0.124 0.000 1.023 103 L CA -0.052 54.831 54.840 0.071 0.000 0.810 103 L CB 1.186 43.274 42.059 0.047 0.000 1.231 103 L HN 0.460 nan 8.230 nan 0.000 0.423 104 K N 3.260 123.731 120.400 0.119 0.000 2.211 104 K HA 0.464 4.786 4.320 0.004 0.000 0.275 104 K C -1.114 175.588 176.600 0.169 0.000 1.024 104 K CA -0.358 56.005 56.287 0.126 0.000 0.887 104 K CB 0.912 33.454 32.500 0.069 0.000 1.084 104 K HN 0.726 nan 8.250 nan 0.000 0.463 105 T N 2.858 117.524 114.554 0.187 0.000 2.779 105 T HA 0.262 4.614 4.350 0.004 0.000 0.280 105 T C -0.818 173.905 174.700 0.039 0.000 0.987 105 T CA -0.448 61.730 62.100 0.131 0.000 0.966 105 T CB 1.531 70.552 68.868 0.255 0.000 0.933 105 T HN 0.480 nan 8.240 nan 0.000 0.442 106 T N 2.956 117.443 114.554 -0.113 0.000 2.792 106 T HA 0.533 4.885 4.350 0.004 0.000 0.280 106 T C -0.325 174.249 174.700 -0.210 0.000 0.990 106 T CA -0.543 61.478 62.100 -0.131 0.000 0.960 106 T CB 1.096 69.886 68.868 -0.129 0.000 0.939 106 T HN 0.339 nan 8.240 nan 0.000 0.439 107 V N 4.621 124.412 119.914 -0.204 0.000 2.384 107 V HA 0.463 4.585 4.120 0.004 0.000 0.287 107 V C 0.001 175.773 176.094 -0.536 0.000 1.020 107 V CA -0.920 61.160 62.300 -0.368 0.000 0.850 107 V CB 1.360 32.953 31.823 -0.384 0.000 0.987 107 V HN 0.719 nan 8.190 nan 0.000 0.436 108 K N 4.113 124.199 120.400 -0.524 0.000 2.164 108 K HA 0.678 5.000 4.320 0.004 0.000 0.258 108 K C -1.409 174.865 176.600 -0.544 0.000 0.951 108 K CA -0.590 55.425 56.287 -0.453 0.000 0.844 108 K CB 2.119 34.496 32.500 -0.205 0.000 1.099 108 K HN 0.546 nan 8.250 nan 0.000 0.435 116 A N 2.238 125.065 122.820 0.011 0.000 2.331 116 A HA 0.778 5.101 4.320 0.004 0.000 0.320 116 A C -0.539 176.870 177.584 -0.291 0.000 1.138 116 A CA -0.405 51.576 52.037 -0.093 0.000 0.790 116 A CB 1.595 20.647 19.000 0.087 0.000 1.206 116 A HN 0.328 nan 8.150 nan 0.000 0.470 117 T N 2.074 116.383 114.554 -0.407 0.000 2.829 117 T HA 0.643 4.995 4.350 0.004 0.000 0.280 117 T C -1.267 173.130 174.700 -0.505 0.000 0.999 117 T CA 0.105 62.012 62.100 -0.321 0.000 0.983 117 T CB 0.533 69.317 68.868 -0.141 0.000 0.968 117 T HN 0.435 nan 8.240 nan 0.000 0.446 118 Y N 0.938 121.279 120.300 0.069 0.000 2.499 118 Y HA 0.617 5.171 4.550 0.007 0.000 0.347 118 Y C -0.302 175.681 175.900 0.139 0.000 0.987 118 Y CA -1.246 56.923 58.100 0.116 0.000 1.044 118 Y CB 1.461 40.000 38.460 0.131 0.000 1.245 118 Y HN 0.380 nan 8.280 nan 0.000 0.461 119 L N 2.623 124.052 121.223 0.342 0.000 2.307 119 L HA 0.838 5.180 4.340 0.004 0.000 0.284 119 L C -0.419 176.715 176.870 0.439 0.000 1.023 119 L CA -0.839 54.188 54.840 0.312 0.000 0.810 119 L CB 1.428 43.629 42.059 0.237 0.000 1.231 119 L HN 0.821 nan 8.230 nan 0.000 0.423 120 A N 2.912 125.924 122.820 0.320 0.000 2.342 120 A HA 0.496 4.818 4.320 0.004 0.000 0.323 120 A C -0.011 177.615 177.584 0.071 0.000 1.125 120 A CA -0.472 51.730 52.037 0.275 0.000 0.785 120 A CB 1.550 20.665 19.000 0.192 0.000 1.221 120 A HN 0.719 nan 8.150 nan 0.000 0.463 121 L N 1.875 123.025 121.223 -0.122 0.000 2.298 121 L HA 0.208 4.550 4.340 0.004 0.000 0.209 121 L C 1.195 178.031 176.870 -0.057 0.000 1.084 121 L CA 1.667 56.270 54.840 -0.394 0.000 0.816 121 L CB -0.330 41.098 42.059 -1.051 0.000 0.967 121 L HN 0.722 nan 8.230 nan 0.000 0.460 122 N N -0.448 118.287 118.700 0.058 0.000 2.530 122 N HA 0.099 4.841 4.740 0.004 0.000 0.216 122 N C -0.038 175.513 175.510 0.068 0.000 1.031 122 N CA 1.027 54.150 53.050 0.122 0.000 1.063 122 N CB 0.325 38.920 38.487 0.180 0.000 1.346 122 N HN 0.489 nan 8.380 nan 0.000 0.515 123 E N -1.080 119.165 120.200 0.076 0.000 2.437 123 E HA 0.350 4.702 4.350 0.004 0.000 0.280 123 E C -1.483 175.131 176.600 0.025 0.000 1.044 123 E CA -0.645 55.762 56.400 0.013 0.000 0.826 123 E CB 1.438 31.131 29.700 -0.012 0.000 1.358 123 E HN -0.066 nan 8.360 nan 0.000 0.459 124 S N 0.152 115.820 115.700 -0.052 0.000 2.594 124 S HA 0.648 5.121 4.470 0.004 0.000 0.296 124 S C -0.893 173.660 174.600 -0.080 0.000 1.124 124 S CA 0.025 58.225 58.200 0.001 0.000 1.011 124 S CB 0.835 64.121 63.200 0.144 0.000 1.016 124 S HN 0.710 nan 8.310 nan 0.000 0.485 125 T N 0.662 115.189 114.554 -0.045 0.000 2.930 125 T HA 0.833 5.186 4.350 0.004 0.000 0.290 125 T C -0.399 174.262 174.700 -0.064 0.000 1.052 125 T CA -0.712 61.322 62.100 -0.111 0.000 1.017 125 T CB 1.219 69.998 68.868 -0.150 0.000 1.137 125 T HN 1.176 nan 8.240 nan 0.000 0.511 126 V N -0.927 118.901 119.914 -0.143 0.000 2.686 126 V HA 0.872 4.994 4.120 0.004 0.000 0.306 126 V C -0.982 174.854 176.094 -0.430 0.000 1.065 126 V CA -1.001 61.209 62.300 -0.149 0.000 0.894 126 V CB 1.302 33.080 31.823 -0.074 0.000 1.004 126 V HN 1.129 nan 8.190 nan 0.000 0.424 127 K N 2.089 122.339 120.400 -0.250 0.000 2.466 127 K HA 0.744 5.066 4.320 0.004 0.000 0.260 127 K C 0.017 176.697 176.600 0.133 0.000 1.011 127 K CA -0.382 55.701 56.287 -0.340 0.000 0.871 127 K CB 2.372 34.789 32.500 -0.137 0.000 1.404 127 K HN 1.011 nan 8.250 nan 0.000 0.450 128 S N -0.606 115.237 115.700 0.239 0.000 2.641 128 S HA 0.033 4.506 4.470 0.004 0.000 0.261 128 S C 0.934 175.618 174.600 0.140 0.000 1.257 128 S CA 0.012 58.402 58.200 0.317 0.000 0.983 128 S CB 1.029 64.401 63.200 0.286 0.000 0.990 128 S HN 0.656 nan 8.310 nan 0.000 0.572 129 S N -0.966 114.766 115.700 0.053 0.000 2.593 129 S HA 0.421 4.893 4.470 0.004 0.000 0.217 129 S C 1.079 175.697 174.600 0.030 0.000 0.966 129 S CA -0.022 58.198 58.200 0.033 0.000 0.914 129 S CB -0.996 62.200 63.200 -0.006 0.000 0.776 129 S HN 2.281 nan 8.310 nan 0.000 0.523 130 G N -0.116 108.711 108.800 0.045 0.000 2.956 130 G HA2 0.426 4.389 3.960 0.004 0.000 0.263 130 G HA3 0.426 4.389 3.960 0.004 0.000 0.263 130 G C 0.365 175.284 174.900 0.031 0.000 1.090 130 G CA -0.448 44.678 45.100 0.044 0.000 1.185 130 G HN 1.852 nan 8.290 nan 0.000 0.566 131 G N 0.337 109.157 108.800 0.034 0.000 3.017 131 G HA2 0.331 4.293 3.960 0.004 0.000 0.680 131 G HA3 0.331 4.293 3.960 0.004 0.000 0.680 131 G C -1.784 173.172 174.900 0.093 0.000 1.179 131 G CA -0.180 44.953 45.100 0.055 0.000 1.142 131 G HN 0.870 nan 8.290 nan 0.000 0.489 132 P HA 0.414 nan 4.420 nan 0.000 0.271 132 P C -0.354 177.043 177.300 0.161 0.000 1.226 132 P CA -0.247 62.911 63.100 0.098 0.000 0.765 132 P CB 0.459 32.180 31.700 0.036 0.000 0.835 133 F N 5.294 125.291 119.950 0.078 0.000 2.411 133 F HA 0.437 4.965 4.527 0.002 0.000 0.355 133 F C -0.780 175.109 175.800 0.149 0.000 1.117 133 F CA -0.372 57.727 58.000 0.165 0.000 1.139 133 F CB 0.668 39.806 39.000 0.230 0.000 1.120 133 F HN 0.018 nan 8.300 nan 0.000 0.493 134 V N 7.269 126.956 119.914 -0.378 0.000 2.612 134 V HA 0.577 4.700 4.120 0.004 0.000 0.301 134 V C -0.949 174.932 176.094 -0.355 0.000 1.059 134 V CA -0.778 61.334 62.300 -0.313 0.000 0.886 134 V CB 1.540 33.257 31.823 -0.175 0.000 1.007 134 V HN 0.737 nan 8.190 nan 0.000 0.426 135 V N 0.018 119.750 119.914 -0.303 0.000 3.007 135 V HA 0.752 4.874 4.120 0.004 0.000 0.311 135 V C -1.197 174.897 176.094 0.001 0.000 1.120 135 V CA -0.794 61.403 62.300 -0.171 0.000 0.980 135 V CB 2.549 34.202 31.823 -0.283 0.000 1.033 135 V HN 0.642 nan 8.190 nan 0.000 0.429 136 D N 1.909 122.339 120.400 0.049 0.000 2.249 136 D HA 0.530 5.172 4.640 0.004 0.000 0.246 136 D C -0.373 175.983 176.300 0.094 0.000 1.114 136 D CA 0.017 54.108 54.000 0.152 0.000 0.854 136 D CB 2.027 42.978 40.800 0.251 0.000 1.132 136 D HN 0.531 nan 8.370 nan 0.000 0.461 137 V N 2.962 122.921 119.914 0.076 0.000 2.350 137 V HA 0.261 4.384 4.120 0.004 0.000 0.276 137 V C 0.280 176.403 176.094 0.048 0.000 1.028 137 V CA -0.667 61.673 62.300 0.066 0.000 0.860 137 V CB 1.566 33.475 31.823 0.145 0.000 0.990 137 V HN 0.226 nan 8.190 nan 0.000 0.453 138 V N 6.842 126.775 119.914 0.033 0.000 2.409 138 V HA 0.517 4.639 4.120 0.004 0.000 0.291 138 V C -0.208 175.867 176.094 -0.031 0.000 1.020 138 V CA -0.391 61.931 62.300 0.037 0.000 0.848 138 V CB 1.845 33.695 31.823 0.045 0.000 0.990 138 V HN 0.697 nan 8.190 nan 0.000 0.430 139 I N 4.961 125.517 120.570 -0.022 0.000 2.382 139 I HA 0.439 4.612 4.170 0.004 0.000 0.285 139 I C 0.070 176.127 176.117 -0.100 0.000 1.007 139 I CA -0.656 60.584 61.300 -0.100 0.000 1.142 139 I CB 1.285 39.238 38.000 -0.079 0.000 1.289 139 I HN 0.629 nan 8.210 nan 0.000 0.453 140 N N 5.323 123.937 118.700 -0.142 0.000 2.705 140 N HA -0.226 4.516 4.740 0.004 0.000 0.255 140 N C -0.085 175.387 175.510 -0.064 0.000 1.008 140 N CA 1.192 54.164 53.050 -0.130 0.000 0.742 140 N CB -0.832 37.523 38.487 -0.220 0.000 0.906 140 N HN 0.802 nan 8.380 nan 0.000 0.541 141 D N -2.462 117.915 120.400 -0.038 0.000 2.946 141 D HA -0.213 4.429 4.640 0.004 0.000 0.202 141 D C 0.550 176.868 176.300 0.030 0.000 1.068 141 D CA 1.605 55.602 54.000 -0.005 0.000 1.011 141 D CB -1.294 39.501 40.800 -0.009 0.000 1.105 141 D HN 0.832 nan 8.370 nan 0.000 0.425 142 I N -0.562 120.031 120.570 0.039 0.000 2.331 142 I HA 0.442 4.614 4.170 0.004 0.000 0.292 142 I C 0.346 176.548 176.117 0.143 0.000 0.998 142 I CA -0.811 60.543 61.300 0.090 0.000 1.267 142 I CB 1.246 39.299 38.000 0.087 0.000 1.386 142 I HN -0.157 nan 8.210 nan 0.000 0.476 143 H N 6.028 125.146 119.070 0.080 0.000 3.017 143 H HA 0.107 4.664 4.556 0.003 0.000 0.276 143 H C -0.274 175.142 175.328 0.146 0.000 1.062 143 H CA 0.125 56.228 56.048 0.093 0.000 1.486 143 H CB 0.580 30.372 29.762 0.049 0.000 1.507 143 H HN 0.687 nan 8.280 nan 0.000 0.508 144 F N 3.925 123.636 119.950 -0.399 0.000 2.317 144 F HA 0.179 4.708 4.527 0.003 0.000 0.290 144 F C 0.185 175.799 175.800 -0.310 0.000 1.075 144 F CA 0.858 58.716 58.000 -0.237 0.000 1.380 144 F CB 0.505 39.458 39.000 -0.079 0.000 1.093 144 F HN 0.756 nan 8.300 nan 0.000 0.524 145 E N -0.320 119.585 120.200 -0.493 0.000 2.401 145 E HA 0.245 4.597 4.350 0.004 0.000 0.280 145 E C -1.291 175.227 176.600 -0.137 0.000 1.039 145 E CA -1.074 55.140 56.400 -0.309 0.000 0.814 145 E CB 1.250 30.879 29.700 -0.119 0.000 1.275 145 E HN 0.102 nan 8.360 nan 0.000 0.448 146 R N 2.140 122.672 120.500 0.055 0.000 2.215 146 R HA 0.342 4.684 4.340 0.004 0.000 0.336 146 R C -1.486 174.865 176.300 0.085 0.000 0.996 146 R CA -0.544 55.628 56.100 0.121 0.000 0.847 146 R CB 0.545 30.916 30.300 0.119 0.000 1.127 146 R HN 0.529 nan 8.270 nan 0.000 0.465 147 F N 4.468 124.411 119.950 -0.012 0.000 2.420 147 F HA 0.392 4.919 4.527 0.000 0.000 0.352 147 F C -0.377 175.394 175.800 -0.048 0.000 1.108 147 F CA -0.196 57.810 58.000 0.010 0.000 1.162 147 F CB 0.658 39.708 39.000 0.083 0.000 1.118 147 F HN 0.427 nan 8.300 nan 0.000 0.510 148 R N 4.350 124.431 120.500 -0.697 0.000 2.599 148 R HA 0.801 5.143 4.340 0.004 0.000 0.295 148 R C -0.291 175.595 176.300 -0.691 0.000 0.963 148 R CA -0.784 55.007 56.100 -0.515 0.000 0.883 148 R CB 1.817 31.833 30.300 -0.472 0.000 1.171 148 R HN 0.943 nan 8.270 nan 0.000 0.450 149 G N 1.071 109.763 108.800 -0.181 0.000 2.367 149 G HA2 -0.074 3.889 3.960 0.004 0.000 0.272 149 G HA3 -0.074 3.889 3.960 0.004 0.000 0.272 149 G C -0.773 174.314 174.900 0.312 0.000 1.271 149 G CA -0.531 44.579 45.100 0.017 0.000 0.893 149 G HN 0.439 nan 8.290 nan 0.000 0.485 150 D N -0.067 120.509 120.400 0.293 0.000 2.240 150 D HA 0.430 5.072 4.640 0.004 0.000 0.206 150 D C 1.249 177.543 176.300 -0.010 0.000 0.963 150 D CA 2.004 56.102 54.000 0.164 0.000 0.863 150 D CB 0.719 41.579 40.800 0.099 0.000 0.973 150 D HN 1.058 nan 8.370 nan 0.000 0.501 151 G N -1.072 107.729 108.800 0.002 0.000 2.317 151 G HA2 0.437 4.399 3.960 0.004 0.000 0.293 151 G HA3 0.437 4.399 3.960 0.004 0.000 0.293 151 G C -1.987 172.670 174.900 -0.406 0.000 1.287 151 G CA -0.854 43.895 45.100 -0.585 0.000 0.850 151 G HN 0.036 nan 8.290 nan 0.000 0.515 152 L N -0.777 120.157 121.223 -0.482 0.000 2.371 152 L HA 0.748 5.090 4.340 0.004 0.000 0.262 152 L C -0.681 175.976 176.870 -0.356 0.000 1.006 152 L CA -0.913 53.678 54.840 -0.416 0.000 0.818 152 L CB 2.521 44.359 42.059 -0.369 0.000 1.354 152 L HN 0.778 nan 8.230 nan 0.000 0.415 153 C N 3.117 122.198 119.300 -0.365 0.000 2.441 153 C HA 0.778 5.240 4.460 0.004 0.000 0.318 153 C C -0.466 174.310 174.990 -0.357 0.000 1.222 153 C CA -0.560 58.224 59.018 -0.390 0.000 1.474 153 C CB 1.221 28.660 27.740 -0.502 0.000 2.125 153 C HN 0.797 nan 8.230 nan 0.000 0.479 154 M N 5.464 124.804 119.600 -0.432 0.000 2.125 154 M HA 0.556 5.038 4.480 0.004 0.000 0.321 154 M C -0.295 175.823 176.300 -0.304 0.000 0.983 154 M CA 0.393 55.405 55.300 -0.481 0.000 0.934 154 M CB 1.384 33.360 32.600 -1.040 0.000 1.542 154 M HN 0.755 nan 8.290 nan 0.000 0.424 155 S N 2.714 118.299 115.700 -0.192 0.000 2.532 155 S HA 0.831 5.303 4.470 0.004 0.000 0.301 155 S C -0.134 174.416 174.600 -0.084 0.000 1.083 155 S CA -0.406 57.726 58.200 -0.113 0.000 1.025 155 S CB 0.957 64.101 63.200 -0.094 0.000 1.056 155 S HN 0.859 nan 8.310 nan 0.000 0.494 156 T N 2.187 116.710 114.554 -0.052 0.000 2.754 156 T HA 0.415 4.768 4.350 0.004 0.000 0.286 156 T C -1.998 172.654 174.700 -0.080 0.000 0.997 156 T CA -1.258 60.811 62.100 -0.051 0.000 0.982 156 T CB 0.104 68.959 68.868 -0.022 0.000 1.027 156 T HN 0.383 nan 8.240 nan 0.000 0.529 157 P HA -0.076 nan 4.420 nan 0.000 0.216 157 P C 1.890 179.051 177.300 -0.232 0.000 1.153 157 P CA 1.416 64.378 63.100 -0.230 0.000 0.848 157 P CB -0.167 31.315 31.700 -0.364 0.000 0.787 158 S N -1.263 114.346 115.700 -0.152 0.000 2.453 158 S HA 0.015 4.487 4.470 0.004 0.000 0.231 158 S C 2.172 176.806 174.600 0.057 0.000 1.005 158 S CA 1.005 59.236 58.200 0.051 0.000 0.949 158 S CB -1.683 61.744 63.200 0.378 0.000 0.774 158 S HN 0.186 nan 8.310 nan 0.000 0.510 159 G N 1.857 110.678 108.800 0.035 0.000 2.650 159 G HA2 -0.029 3.933 3.960 0.004 0.000 0.214 159 G HA3 -0.029 3.933 3.960 0.004 0.000 0.214 159 G C 1.489 176.351 174.900 -0.063 0.000 1.136 159 G CA 0.985 46.089 45.100 0.006 0.000 0.789 159 G HN 0.695 nan 8.290 nan 0.000 0.536 160 T N -0.683 113.824 114.554 -0.078 0.000 2.881 160 T HA -0.171 4.181 4.350 0.004 0.000 0.270 160 T C 2.309 176.934 174.700 -0.125 0.000 1.068 160 T CA 1.949 64.001 62.100 -0.079 0.000 1.131 160 T CB -0.713 68.126 68.868 -0.049 0.000 0.871 160 T HN 0.301 nan 8.240 nan 0.000 0.479 161 T N -0.911 113.511 114.554 -0.220 0.000 3.113 161 T HA 0.586 4.939 4.350 0.004 0.000 0.256 161 T C 1.382 175.982 174.700 -0.166 0.000 1.131 161 T CA 0.206 62.123 62.100 -0.304 0.000 1.074 161 T CB -0.212 68.287 68.868 -0.616 0.000 0.944 161 T HN 0.612 nan 8.240 nan 0.000 0.516 162 A N 0.772 123.512 122.820 -0.133 0.000 3.748 162 A HA 0.520 4.842 4.320 0.004 0.000 0.180 162 A C 1.508 179.133 177.584 0.068 0.000 1.758 162 A CA -0.299 51.721 52.037 -0.028 0.000 1.736 162 A CB -1.120 17.878 19.000 -0.003 0.000 1.559 162 A HN 0.143 nan 8.150 nan 0.000 0.575 163 Y N 1.320 121.597 120.300 -0.038 0.000 2.151 163 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 163 Y C 2.351 178.220 175.900 -0.052 0.000 1.166 163 Y CA 2.064 60.143 58.100 -0.034 0.000 1.163 163 Y CB -1.112 37.330 38.460 -0.029 0.000 0.974 163 Y HN 0.737 nan 8.280 nan 0.000 0.511 164 N N 0.270 119.009 118.700 0.065 0.000 2.069 164 N HA -0.294 4.448 4.740 0.004 0.000 0.196 164 N C 2.049 177.540 175.510 -0.031 0.000 1.024 164 N CA 2.401 55.425 53.050 -0.043 0.000 0.869 164 N CB -0.396 38.052 38.487 -0.066 0.000 1.035 164 N HN 0.374 nan 8.380 nan 0.000 0.434 165 K N -0.316 120.062 120.400 -0.037 0.000 2.026 165 K HA -0.050 4.273 4.320 0.004 0.000 0.208 165 K C 1.886 178.466 176.600 -0.034 0.000 1.048 165 K CA 1.569 57.806 56.287 -0.084 0.000 0.929 165 K CB -0.162 32.234 32.500 -0.174 0.000 0.713 165 K HN 0.154 nan 8.250 nan 0.000 0.439 166 S N 1.003 116.723 115.700 0.034 0.000 2.419 166 S HA -0.079 4.393 4.470 0.004 0.000 0.235 166 S C 1.488 176.129 174.600 0.069 0.000 1.019 166 S CA 0.928 59.169 58.200 0.069 0.000 0.982 166 S CB -0.071 63.210 63.200 0.135 0.000 0.789 166 S HN 0.296 nan 8.310 nan 0.000 0.490 167 L N 0.381 121.636 121.223 0.052 0.000 2.611 167 L HA 0.276 4.619 4.340 0.004 0.000 0.229 167 L C 1.549 178.416 176.870 -0.004 0.000 1.137 167 L CA 0.278 55.129 54.840 0.017 0.000 0.901 167 L CB -0.219 41.813 42.059 -0.046 0.000 1.098 167 L HN 0.466 nan 8.230 nan 0.000 0.456 168 G N -0.140 108.651 108.800 -0.014 0.000 2.157 168 G HA2 -0.213 3.749 3.960 0.004 0.000 0.239 168 G HA3 -0.213 3.749 3.960 0.004 0.000 0.239 168 G C 0.562 175.440 174.900 -0.037 0.000 0.982 168 G CA -0.234 44.852 45.100 -0.023 0.000 0.650 168 G HN 0.497 nan 8.290 nan 0.000 0.527 169 G N 0.050 108.821 108.800 -0.049 0.000 2.569 169 G HA2 0.675 4.637 3.960 0.004 0.000 0.249 169 G HA3 0.675 4.637 3.960 0.004 0.000 0.249 169 G C 0.622 175.487 174.900 -0.057 0.000 1.216 169 G CA 0.632 45.698 45.100 -0.057 0.000 0.845 169 G HN 1.560 nan 8.290 nan 0.000 0.568 170 A N 0.566 123.358 122.820 -0.047 0.000 2.371 170 A HA 0.546 4.869 4.320 0.004 0.000 0.257 170 A C 0.406 177.990 177.584 0.001 0.000 1.089 170 A CA -0.406 51.617 52.037 -0.023 0.000 0.794 170 A CB 0.263 19.252 19.000 -0.017 0.000 1.029 170 A HN 0.644 nan 8.150 nan 0.000 0.488 171 L N 2.407 123.668 121.223 0.065 0.000 2.290 171 L HA 0.359 4.701 4.340 0.004 0.000 0.284 171 L C -0.040 176.983 176.870 0.255 0.000 1.078 171 L CA 0.216 55.151 54.840 0.158 0.000 0.815 171 L CB 0.550 42.771 42.059 0.270 0.000 1.162 171 L HN 0.684 nan 8.230 nan 0.000 0.435 172 M N 2.715 122.379 119.600 0.106 0.000 2.364 172 M HA 0.340 4.823 4.480 0.004 0.000 0.334 172 M C -0.152 175.998 176.300 -0.250 0.000 1.107 172 M CA -0.658 54.658 55.300 0.027 0.000 0.988 172 M CB 1.927 34.482 32.600 -0.075 0.000 1.673 172 M HN 0.469 nan 8.290 nan 0.000 0.441 173 H N 4.830 123.710 119.070 -0.317 0.000 2.886 173 H HA 0.106 4.665 4.556 0.004 0.000 0.329 173 H C -1.865 173.012 175.328 -0.752 0.000 1.044 173 H CA -0.749 54.827 56.048 -0.786 0.000 1.456 173 H CB 1.172 30.720 29.762 -0.357 0.000 1.464 173 H HN 0.359 nan 8.280 nan 0.000 0.573 174 P HA -0.089 nan 4.420 nan 0.000 0.239 174 P C 1.137 178.091 177.300 -0.576 0.000 1.184 174 P CA 0.656 63.095 63.100 -1.102 0.000 0.760 174 P CB -0.050 30.527 31.700 -1.871 0.000 0.884 175 S N -1.257 114.280 115.700 -0.272 0.000 2.527 175 S HA 0.034 4.506 4.470 0.004 0.000 0.222 175 S C 0.793 175.388 174.600 -0.008 0.000 0.985 175 S CA -0.055 58.155 58.200 0.017 0.000 0.921 175 S CB -0.961 62.364 63.200 0.210 0.000 0.772 175 S HN 0.046 nan 8.310 nan 0.000 0.529 176 I N 2.450 122.984 120.570 -0.059 0.000 2.337 176 I HA 0.217 4.389 4.170 0.004 0.000 0.291 176 I C -0.032 176.034 176.117 -0.084 0.000 1.046 176 I CA -0.238 61.027 61.300 -0.057 0.000 1.324 176 I CB 0.899 38.867 38.000 -0.055 0.000 1.409 176 I HN 0.152 nan 8.210 nan 0.000 0.494 177 E N 6.650 126.817 120.200 -0.055 0.000 1.865 177 E HA 0.483 4.835 4.350 0.004 0.000 0.269 177 E C -0.273 176.292 176.600 -0.059 0.000 1.177 177 E CA -0.242 56.124 56.400 -0.055 0.000 0.932 177 E CB 0.542 30.217 29.700 -0.041 0.000 1.066 177 E HN 0.717 nan 8.360 nan 0.000 0.405 178 A N 3.083 125.865 122.820 -0.062 0.000 2.588 178 A HA 0.807 5.129 4.320 0.004 0.000 0.290 178 A C -1.046 176.521 177.584 -0.029 0.000 1.136 178 A CA -0.972 51.039 52.037 -0.042 0.000 0.681 178 A CB 1.326 20.292 19.000 -0.057 0.000 1.282 178 A HN 0.471 nan 8.150 nan 0.000 0.421 179 M N -0.537 119.074 119.600 0.019 0.000 2.550 179 M HA 0.771 5.253 4.480 0.004 0.000 0.292 179 M C -0.975 175.362 176.300 0.063 0.000 1.221 179 M CA -0.499 54.810 55.300 0.017 0.000 0.873 179 M CB 2.149 34.756 32.600 0.012 0.000 1.727 179 M HN 0.695 nan 8.290 nan 0.000 0.459 180 Q N 2.249 122.046 119.800 -0.004 0.000 2.304 180 Q HA 0.641 4.984 4.340 0.004 0.000 0.270 180 Q C -2.283 173.693 176.000 -0.040 0.000 1.035 180 Q CA -0.899 54.891 55.803 -0.022 0.000 0.781 180 Q CB 2.750 31.444 28.738 -0.073 0.000 1.261 180 Q HN 0.884 nan 8.270 nan 0.000 0.444 181 L N 3.958 125.192 121.223 0.018 0.000 2.282 181 L HA 0.596 4.939 4.340 0.004 0.000 0.288 181 L C -0.894 175.931 176.870 -0.075 0.000 1.033 181 L CA 0.234 55.059 54.840 -0.026 0.000 0.807 181 L CB 1.613 43.748 42.059 0.128 0.000 1.209 181 L HN 0.773 nan 8.230 nan 0.000 0.423 182 T N 0.933 115.404 114.554 -0.138 0.000 2.908 182 T HA 0.614 4.966 4.350 0.004 0.000 0.290 182 T C -0.409 174.197 174.700 -0.157 0.000 1.034 182 T CA -0.951 61.077 62.100 -0.120 0.000 1.010 182 T CB 1.450 70.241 68.868 -0.127 0.000 1.068 182 T HN 0.618 nan 8.240 nan 0.000 0.481 183 E N 1.563 121.726 120.200 -0.061 0.000 2.277 183 E HA 0.415 4.767 4.350 0.004 0.000 0.274 183 E C -0.606 176.025 176.600 0.052 0.000 1.022 183 E CA -0.659 55.748 56.400 0.011 0.000 0.853 183 E CB 1.322 31.201 29.700 0.299 0.000 1.086 183 E HN 0.567 nan 8.360 nan 0.000 0.397 184 M N 1.627 121.300 119.600 0.121 0.000 2.044 184 M HA 0.353 4.835 4.480 0.004 0.000 0.333 184 M C -0.266 176.174 176.300 0.234 0.000 1.004 184 M CA -0.550 54.818 55.300 0.114 0.000 0.954 184 M CB 1.518 34.127 32.600 0.016 0.000 1.468 184 M HN 0.753 nan 8.290 nan 0.000 0.414 185 A N 2.187 125.106 122.820 0.165 0.000 2.519 185 A HA -0.122 4.200 4.320 0.004 0.000 0.297 185 A C 0.475 178.130 177.584 0.119 0.000 1.472 185 A CA 0.667 52.781 52.037 0.128 0.000 0.739 185 A CB -2.198 16.863 19.000 0.102 0.000 1.096 185 A HN 0.926 nan 8.150 nan 0.000 0.414 186 S N -0.389 115.389 115.700 0.129 0.000 2.562 186 S HA 0.610 5.083 4.470 0.004 0.000 0.281 186 S C 0.187 174.732 174.600 -0.093 0.000 1.333 186 S CA -0.280 57.866 58.200 -0.090 0.000 1.052 186 S CB 1.077 64.284 63.200 0.013 0.000 0.884 186 S HN 0.702 nan 8.310 nan 0.000 0.506 187 I N 3.069 123.534 120.570 -0.176 0.000 2.342 187 I HA 0.279 4.451 4.170 0.004 0.000 0.291 187 I C 0.202 176.315 176.117 -0.006 0.000 1.010 187 I CA -0.261 61.011 61.300 -0.046 0.000 1.308 187 I CB 0.518 38.516 38.000 -0.003 0.000 1.400 187 I HN 0.642 nan 8.210 nan 0.000 0.488 188 N N 6.271 124.989 118.700 0.029 0.000 2.461 188 N HA 0.363 5.105 4.740 0.004 0.000 0.284 188 N C -1.318 174.207 175.510 0.025 0.000 1.049 188 N CA -0.558 52.513 53.050 0.035 0.000 0.889 188 N CB 2.044 40.543 38.487 0.021 0.000 1.365 188 N HN 0.701 nan 8.380 nan 0.000 0.499 189 N N -0.489 118.216 118.700 0.009 0.000 3.506 189 N HA 0.346 5.088 4.740 0.004 0.000 0.331 189 N C 0.993 176.462 175.510 -0.069 0.000 1.631 189 N CA -0.572 52.452 53.050 -0.043 0.000 0.786 189 N CB 0.156 38.594 38.487 -0.082 0.000 2.023 189 N HN 0.193 nan 8.380 nan 0.000 0.621 190 R N -0.597 119.845 120.500 -0.096 0.000 2.127 190 R HA 0.152 4.494 4.340 0.004 0.000 0.238 190 R C 2.128 178.358 176.300 -0.117 0.000 1.134 190 R CA 2.510 58.556 56.100 -0.092 0.000 0.975 190 R CB -2.085 28.162 30.300 -0.089 0.000 0.865 190 R HN 0.657 nan 8.270 nan 0.000 0.447 191 V N -1.758 118.024 119.914 -0.221 0.000 2.672 191 V HA 0.319 4.441 4.120 0.004 0.000 0.242 191 V C 0.820 176.839 176.094 -0.124 0.000 1.059 191 V CA 0.244 62.384 62.300 -0.266 0.000 1.081 191 V CB -0.043 nan 31.823 nan 0.000 0.752 191 V HN 0.453 nan 8.190 nan 0.000 0.472 192 Y N 1.003 121.283 120.300 -0.033 0.000 2.320 192 Y HA 0.760 5.314 4.550 0.006 0.000 0.334 192 Y C 0.426 176.295 175.900 -0.052 0.000 1.055 192 Y CA -1.343 56.729 58.100 -0.047 0.000 1.143 192 Y CB 0.405 38.827 38.460 -0.063 0.000 1.193 192 Y HN 0.385 nan 8.280 nan 0.000 0.477 193 R N 0.564 121.128 120.500 0.107 0.000 2.538 193 R HA 0.812 5.154 4.340 0.004 0.000 0.292 193 R C -0.418 175.889 176.300 0.011 0.000 1.008 193 R CA -0.573 55.548 56.100 0.035 0.000 0.896 193 R CB 0.620 30.925 30.300 0.009 0.000 1.187 193 R HN 0.802 nan 8.270 nan 0.000 0.440 194 T N -1.568 112.999 114.554 0.021 0.000 2.910 194 T HA 0.500 4.852 4.350 0.004 0.000 0.287 194 T C 0.933 175.678 174.700 0.075 0.000 1.050 194 T CA -0.190 61.954 62.100 0.074 0.000 1.011 194 T CB 1.286 70.255 68.868 0.169 0.000 1.195 194 T HN 0.471 nan 8.240 nan 0.000 0.540 195 I N 1.286 121.938 120.570 0.138 0.000 2.394 195 I HA 0.208 4.380 4.170 0.004 0.000 0.251 195 I C 1.968 178.160 176.117 0.126 0.000 1.136 195 I CA 1.831 63.219 61.300 0.147 0.000 1.425 195 I CB -1.050 37.141 38.000 0.318 0.000 1.079 195 I HN 1.243 nan 8.210 nan 0.000 0.425 196 G N 0.373 109.261 108.800 0.146 0.000 2.176 196 G HA2 -0.236 3.727 3.960 0.004 0.000 0.252 196 G HA3 -0.236 3.727 3.960 0.004 0.000 0.252 196 G C 0.359 175.309 174.900 0.083 0.000 1.024 196 G CA 0.404 45.570 45.100 0.110 0.000 0.755 196 G HN 0.559 nan 8.290 nan 0.000 0.507 197 S N -0.199 115.553 115.700 0.087 0.000 2.537 197 S HA 0.677 5.150 4.470 0.004 0.000 0.270 197 S C -2.769 171.848 174.600 0.027 0.000 1.142 197 S CA -0.874 57.352 58.200 0.044 0.000 0.870 197 S CB 2.798 66.019 63.200 0.036 0.000 1.112 197 S HN 0.146 nan 8.310 nan 0.000 0.466 198 P HA 0.399 nan 4.420 nan 0.000 0.272 198 P C -1.232 176.003 177.300 -0.108 0.000 1.223 198 P CA -0.314 62.755 63.100 -0.052 0.000 0.784 198 P CB 0.369 32.032 31.700 -0.062 0.000 0.923 199 L N 1.279 122.395 121.223 -0.178 0.000 2.385 199 L HA 0.507 4.849 4.340 0.004 0.000 0.273 199 L C -0.699 175.836 176.870 -0.559 0.000 0.990 199 L CA -1.111 53.477 54.840 -0.419 0.000 0.821 199 L CB 2.223 43.960 42.059 -0.537 0.000 1.279 199 L HN 0.023 nan 8.230 nan 0.000 0.412 200 V N 3.119 122.670 119.914 -0.604 0.000 2.384 200 V HA 0.454 4.576 4.120 0.004 0.000 0.287 200 V C -0.551 175.215 176.094 -0.546 0.000 1.020 200 V CA -0.328 61.714 62.300 -0.431 0.000 0.850 200 V CB 1.372 33.060 31.823 -0.226 0.000 0.987 200 V HN 0.389 nan 8.190 nan 0.000 0.436 201 F N 6.546 126.435 119.950 -0.102 0.000 2.469 201 F HA 0.644 5.173 4.527 0.004 0.000 0.332 201 F C -1.938 173.767 175.800 -0.158 0.000 1.103 201 F CA -2.389 55.545 58.000 -0.110 0.000 0.979 201 F CB 1.942 40.923 39.000 -0.032 0.000 1.137 201 F HN 0.327 nan 8.300 nan 0.000 0.463 202 P HA 0.142 nan 4.420 nan 0.000 0.282 202 P C -1.008 176.256 177.300 -0.059 0.000 1.287 202 P CA -0.842 62.179 63.100 -0.131 0.000 0.792 202 P CB 0.787 32.337 31.700 -0.251 0.000 1.163 203 K N -0.130 120.226 120.400 -0.073 0.000 2.355 203 K HA -0.029 4.293 4.320 0.004 0.000 0.270 203 K C 0.182 176.740 176.600 -0.070 0.000 1.003 203 K CA 0.173 56.369 56.287 -0.152 0.000 0.957 203 K CB -0.223 32.122 32.500 -0.258 0.000 0.939 203 K HN 0.560 nan 8.250 nan 0.000 0.482 204 H N -0.206 118.910 119.070 0.076 0.000 3.415 204 H HA -0.196 4.363 4.556 0.004 0.000 0.213 204 H C -0.616 174.830 175.328 0.196 0.000 1.091 204 H CA 1.062 57.172 56.048 0.103 0.000 1.182 204 H CB -1.889 27.928 29.762 0.090 0.000 1.160 204 H HN 0.685 nan 8.280 nan 0.000 0.319 205 H N -0.057 119.067 119.070 0.090 0.000 2.502 205 H HA 0.452 5.010 4.556 0.003 0.000 0.327 205 H C 0.089 175.387 175.328 -0.050 0.000 1.099 205 H CA -0.579 55.496 56.048 0.044 0.000 1.323 205 H CB 1.609 31.434 29.762 0.106 0.000 1.450 205 H HN -0.137 nan 8.280 nan 0.000 0.502 206 V N 4.969 124.859 119.914 -0.041 0.000 2.417 206 V HA 0.162 4.284 4.120 0.004 0.000 0.291 206 V C -0.117 175.853 176.094 -0.208 0.000 1.024 206 V CA -0.718 61.522 62.300 -0.100 0.000 0.861 206 V CB 1.653 33.437 31.823 -0.065 0.000 0.985 206 V HN 0.429 nan 8.190 nan 0.000 0.436 207 V N 3.754 123.517 119.914 -0.251 0.000 2.384 207 V HA 0.553 4.675 4.120 0.004 0.000 0.287 207 V C 0.143 176.141 176.094 -0.161 0.000 1.020 207 V CA -0.182 61.947 62.300 -0.286 0.000 0.850 207 V CB 1.794 33.329 31.823 -0.480 0.000 0.987 207 V HN 0.879 nan 8.190 nan 0.000 0.436 208 S N 5.823 121.438 115.700 -0.140 0.000 2.473 208 S HA 0.760 5.232 4.470 0.004 0.000 0.307 208 S C -0.911 173.623 174.600 -0.111 0.000 1.094 208 S CA -0.612 57.501 58.200 -0.144 0.000 1.070 208 S CB 0.846 63.980 63.200 -0.109 0.000 1.019 208 S HN 0.573 nan 8.310 nan 0.000 0.480 209 L N 4.452 125.579 121.223 -0.161 0.000 2.296 209 L HA 0.549 4.891 4.340 0.004 0.000 0.286 209 L C -0.209 176.574 176.870 -0.146 0.000 1.023 209 L CA -0.533 54.224 54.840 -0.138 0.000 0.812 209 L CB 1.620 43.575 42.059 -0.174 0.000 1.223 209 L HN 0.628 nan 8.230 nan 0.000 0.421 210 Q N 4.165 123.920 119.800 -0.075 0.000 2.330 210 Q HA 0.424 4.766 4.340 0.004 0.000 0.269 210 Q C -2.472 173.534 176.000 0.009 0.000 1.022 210 Q CA -1.998 53.786 55.803 -0.031 0.000 0.796 210 Q CB 2.579 31.320 28.738 0.004 0.000 1.271 210 Q HN 0.317 nan 8.270 nan 0.000 0.450 211 P HA -0.048 nan 4.420 nan 0.000 0.269 211 P C -0.199 177.148 177.300 0.078 0.000 1.209 211 P CA 0.002 63.214 63.100 0.186 0.000 0.776 211 P CB 0.964 32.826 31.700 0.271 0.000 0.876 212 V N 1.660 121.602 119.914 0.048 0.000 2.743 212 V HA -0.039 4.084 4.120 0.004 0.000 0.237 212 V C 1.388 177.482 176.094 0.001 0.000 1.113 212 V CA 1.637 63.941 62.300 0.008 0.000 1.141 212 V CB -0.898 30.912 31.823 -0.022 0.000 0.873 212 V HN 0.531 nan 8.190 nan 0.000 0.486 213 N N -0.426 118.268 118.700 -0.010 0.000 2.063 213 N HA 0.095 4.837 4.740 0.004 0.000 0.238 213 N C -0.113 175.378 175.510 -0.031 0.000 1.094 213 N CA 0.017 53.054 53.050 -0.022 0.000 1.128 213 N CB -0.545 37.924 38.487 -0.030 0.000 1.498 213 N HN 0.091 nan 8.380 nan 0.000 0.563 214 D N -0.275 120.087 120.400 -0.062 0.000 3.514 214 D HA -0.145 4.497 4.640 0.004 0.000 0.213 214 D C -0.609 175.558 176.300 -0.222 0.000 1.118 214 D CA 0.632 54.548 54.000 -0.140 0.000 1.071 214 D CB -0.280 40.427 40.800 -0.155 0.000 0.781 214 D HN 0.512 nan 8.370 nan 0.000 0.384 215 K N 0.960 121.232 120.400 -0.213 0.000 2.387 215 K HA 0.102 4.424 4.320 0.004 0.000 0.203 215 K C -0.468 175.973 176.600 -0.266 0.000 1.030 215 K CA -0.375 55.825 56.287 -0.145 0.000 1.099 215 K CB 0.701 33.218 32.500 0.029 0.000 0.863 215 K HN 0.206 nan 8.250 nan 0.000 0.529 216 D N 0.397 120.521 120.400 -0.460 0.000 2.233 216 D HA 0.270 4.912 4.640 0.004 0.000 0.240 216 D C -0.706 175.269 176.300 -0.542 0.000 1.074 216 D CA -0.059 53.764 54.000 -0.295 0.000 0.838 216 D CB 0.803 41.525 40.800 -0.131 0.000 1.124 216 D HN -0.133 nan 8.370 nan 0.000 0.475 217 F N 0.536 120.593 119.950 0.178 0.000 2.565 217 F HA 0.259 4.790 4.527 0.006 0.000 0.313 217 F C 0.409 176.310 175.800 0.168 0.000 1.091 217 F CA -1.150 56.960 58.000 0.184 0.000 0.915 217 F CB 1.728 40.844 39.000 0.193 0.000 1.208 217 F HN -0.045 nan 8.300 nan 0.000 0.453 218 Q N 2.991 122.971 119.800 0.300 0.000 2.361 218 Q HA 0.509 4.851 4.340 0.004 0.000 0.250 218 Q C -1.182 174.919 176.000 0.170 0.000 1.023 218 Q CA 0.316 56.234 55.803 0.192 0.000 0.915 218 Q CB 0.310 29.111 28.738 0.105 0.000 1.238 218 Q HN 0.549 nan 8.270 nan 0.000 0.451 219 I N 2.815 123.498 120.570 0.188 0.000 2.354 219 I HA 0.329 4.501 4.170 0.004 0.000 0.292 219 I C -0.093 176.030 176.117 0.010 0.000 0.989 219 I CA -0.702 60.645 61.300 0.079 0.000 1.188 219 I CB 1.666 39.666 38.000 -0.000 0.000 1.342 219 I HN 0.608 nan 8.210 nan 0.000 0.457 220 S N 5.979 121.670 115.700 -0.015 0.000 2.565 220 S HA 0.757 5.230 4.470 0.004 0.000 0.290 220 S C -0.681 173.891 174.600 -0.047 0.000 1.150 220 S CA -0.579 57.601 58.200 -0.034 0.000 1.058 220 S CB 1.973 65.180 63.200 0.012 0.000 1.032 220 S HN 0.331 nan 8.310 nan 0.000 0.510 221 V N 3.727 123.601 119.914 -0.067 0.000 2.462 221 V HA 0.356 4.478 4.120 0.004 0.000 0.288 221 V C -0.236 175.875 176.094 0.028 0.000 1.020 221 V CA -0.455 61.843 62.300 -0.004 0.000 0.857 221 V CB 0.482 32.278 31.823 -0.044 0.000 1.013 221 V HN 1.134 nan 8.190 nan 0.000 0.431 222 D N 2.166 122.633 120.400 0.111 0.000 3.927 222 D HA -0.364 4.278 4.640 0.004 0.000 0.142 222 D C 1.277 177.644 176.300 0.111 0.000 0.830 222 D CA 2.431 56.523 54.000 0.153 0.000 1.091 222 D CB -0.328 40.631 40.800 0.265 0.000 0.495 222 D HN 0.869 nan 8.370 nan 0.000 0.489 223 H N 0.485 119.563 119.070 0.013 0.000 2.512 223 H HA 0.234 4.796 4.556 0.009 0.000 0.279 223 H C 0.744 176.054 175.328 -0.030 0.000 0.999 223 H CA 0.316 56.366 56.048 0.003 0.000 1.283 223 H CB 0.003 29.779 29.762 0.022 0.000 1.421 223 H HN 0.149 nan 8.280 nan 0.000 0.554 224 L N 1.183 122.360 121.223 -0.077 0.000 2.410 224 L HA 0.225 4.568 4.340 0.004 0.000 0.273 224 L C -0.349 176.443 176.870 -0.130 0.000 1.144 224 L CA 0.392 55.163 54.840 -0.115 0.000 0.863 224 L CB 0.888 42.878 42.059 -0.114 0.000 1.140 224 L HN 0.089 nan 8.230 nan 0.000 0.463 225 S N 6.470 122.096 115.700 -0.123 0.000 2.707 225 S HA 0.735 5.207 4.470 0.004 0.000 0.303 225 S C -0.776 173.796 174.600 -0.046 0.000 1.132 225 S CA -0.729 57.422 58.200 -0.081 0.000 1.046 225 S CB 0.249 63.392 63.200 -0.096 0.000 1.004 225 S HN 0.562 nan 8.310 nan 0.000 0.483 226 I N 2.095 122.660 120.570 -0.009 0.000 2.686 226 I HA 0.639 4.812 4.170 0.004 0.000 0.295 226 I C -1.066 175.079 176.117 0.046 0.000 1.114 226 I CA -1.418 59.872 61.300 -0.017 0.000 1.038 226 I CB 1.668 39.619 38.000 -0.082 0.000 1.238 226 I HN 0.459 nan 8.210 nan 0.000 0.420 227 L N 4.858 126.082 121.223 0.002 0.000 2.360 227 L HA 0.416 4.758 4.340 0.004 0.000 0.276 227 L C -0.890 175.981 176.870 0.002 0.000 1.121 227 L CA 0.633 55.509 54.840 0.060 0.000 0.845 227 L CB -0.131 41.946 42.059 0.030 0.000 1.143 227 L HN 0.549 nan 8.230 nan 0.000 0.452 228 H N 4.443 123.611 119.070 0.164 0.000 2.466 228 H HA 0.615 5.175 4.556 0.006 0.000 0.338 228 H C -0.537 174.918 175.328 0.212 0.000 1.091 228 H CA -0.459 55.734 56.048 0.241 0.000 1.207 228 H CB 1.107 31.087 29.762 0.364 0.000 1.466 228 H HN 0.546 nan 8.280 nan 0.000 0.493 229 R N 1.363 122.016 120.500 0.254 0.000 2.604 229 R HA 0.215 4.557 4.340 0.004 0.000 0.287 229 R C -0.618 175.825 176.300 0.238 0.000 0.970 229 R CA -0.879 55.318 56.100 0.162 0.000 0.946 229 R CB 1.147 31.477 30.300 0.050 0.000 1.127 229 R HN 0.801 nan 8.270 nan 0.000 0.473 230 D N 0.802 121.308 120.400 0.176 0.000 2.705 230 D HA -0.135 4.507 4.640 0.004 0.000 0.240 230 D C -1.079 175.405 176.300 0.307 0.000 1.137 230 D CA 0.481 54.594 54.000 0.189 0.000 0.677 230 D CB -0.515 40.368 40.800 0.139 0.000 1.049 230 D HN 0.166 nan 8.370 nan 0.000 0.427 231 V N 0.631 120.730 119.914 0.308 0.000 2.546 231 V HA 0.566 4.688 4.120 0.004 0.000 0.284 231 V C 1.692 177.882 176.094 0.159 0.000 1.050 231 V CA 0.860 63.311 62.300 0.252 0.000 0.981 231 V CB 1.118 33.146 31.823 0.341 0.000 0.990 231 V HN 0.445 nan 8.190 nan 0.000 0.474 232 Q N 3.031 122.858 119.800 0.046 0.000 2.373 232 Q HA 0.280 4.623 4.340 0.004 0.000 0.210 232 Q C 0.753 176.736 176.000 -0.028 0.000 0.913 232 Q CA 0.954 56.770 55.803 0.022 0.000 0.911 232 Q CB 0.504 29.246 28.738 0.006 0.000 1.040 232 Q HN 0.825 nan 8.270 nan 0.000 0.521 233 E N -1.272 118.868 120.200 -0.101 0.000 2.400 233 E HA 0.535 4.887 4.350 0.004 0.000 0.285 233 E C -1.872 174.577 176.600 -0.252 0.000 1.005 233 E CA -0.498 55.808 56.400 -0.156 0.000 0.816 233 E CB 1.786 31.403 29.700 -0.138 0.000 1.220 233 E HN 0.382 nan 8.360 nan 0.000 0.426 234 I N 3.014 123.398 120.570 -0.310 0.000 2.389 234 I HA 0.479 4.651 4.170 0.004 0.000 0.288 234 I C -0.233 175.579 176.117 -0.507 0.000 0.999 234 I CA -0.576 60.462 61.300 -0.437 0.000 1.129 234 I CB 1.806 39.508 38.000 -0.496 0.000 1.288 234 I HN 0.205 nan 8.210 nan 0.000 0.444 235 R N 5.137 125.320 120.500 -0.528 0.000 2.480 235 R HA 0.544 4.886 4.340 0.004 0.000 0.306 235 R C -1.805 174.199 176.300 -0.494 0.000 0.958 235 R CA -0.640 55.210 56.100 -0.416 0.000 0.861 235 R CB 1.259 31.417 30.300 -0.237 0.000 1.171 235 R HN 0.399 nan 8.270 nan 0.000 0.445 236 Y N 2.581 122.803 120.300 -0.130 0.000 2.352 236 Y HA 0.333 4.884 4.550 0.001 0.000 0.339 236 Y C -0.046 175.782 175.900 -0.120 0.000 0.992 236 Y CA -0.762 57.265 58.100 -0.121 0.000 1.100 236 Y CB 1.751 40.119 38.460 -0.154 0.000 1.192 236 Y HN 0.513 nan 8.280 nan 0.000 0.458 237 E N 0.478 120.738 120.200 0.101 0.000 2.366 237 E HA 0.484 4.836 4.350 0.004 0.000 0.278 237 E C -1.677 174.942 176.600 0.033 0.000 0.923 237 E CA -1.138 55.285 56.400 0.037 0.000 0.761 237 E CB 2.072 31.782 29.700 0.016 0.000 1.231 237 E HN 0.252 nan 8.360 nan 0.000 0.443 238 V N 1.965 121.878 119.914 -0.002 0.000 2.557 238 V HA -0.024 4.099 4.120 0.004 0.000 0.301 238 V C 0.768 176.845 176.094 -0.027 0.000 1.026 238 V CA 0.395 62.683 62.300 -0.021 0.000 1.137 238 V CB 0.877 32.667 31.823 -0.055 0.000 0.917 238 V HN 0.742 nan 8.190 nan 0.000 0.484 239 S N 4.143 119.845 115.700 0.003 0.000 2.579 239 S HA 0.363 4.836 4.470 0.004 0.000 0.275 239 S C 1.319 175.917 174.600 -0.003 0.000 1.345 239 S CA -0.011 58.197 58.200 0.015 0.000 1.031 239 S CB 1.291 64.519 63.200 0.046 0.000 0.892 239 S HN 0.966 nan 8.310 nan 0.000 0.529 240 A N 3.898 126.723 122.820 0.009 0.000 2.016 240 A HA 0.164 4.486 4.320 0.004 0.000 0.217 240 A C 0.841 178.444 177.584 0.031 0.000 1.162 240 A CA 0.745 52.792 52.037 0.017 0.000 0.662 240 A CB -0.249 18.772 19.000 0.034 0.000 0.812 240 A HN 0.795 nan 8.150 nan 0.000 0.450 241 K N 0.685 121.105 120.400 0.034 0.000 2.237 241 K HA 0.406 4.729 4.320 0.004 0.000 0.270 241 K C -0.452 176.161 176.600 0.021 0.000 1.015 241 K CA 0.157 56.465 56.287 0.035 0.000 0.949 241 K CB 0.781 33.306 32.500 0.041 0.000 0.976 241 K HN 0.214 nan 8.250 nan 0.000 0.472 242 K N 1.594 121.978 120.400 -0.028 0.000 2.395 242 K HA 0.406 4.729 4.320 0.004 0.000 0.247 242 K C -0.739 175.700 176.600 -0.269 0.000 0.973 242 K CA -0.887 55.340 56.287 -0.099 0.000 0.828 242 K CB 2.110 34.569 32.500 -0.068 0.000 1.272 242 K HN 0.472 nan 8.250 nan 0.000 0.439 243 I N 2.525 122.970 120.570 -0.207 0.000 2.396 243 I HA 0.160 4.332 4.170 0.004 0.000 0.292 243 I C -0.626 175.240 176.117 -0.419 0.000 0.999 243 I CA -0.508 60.620 61.300 -0.286 0.000 1.310 243 I CB 0.481 38.294 38.000 -0.312 0.000 1.404 243 I HN 0.524 nan 8.210 nan 0.000 0.496 244 H N 7.477 126.533 119.070 -0.024 0.000 2.459 244 H HA 0.340 4.899 4.556 0.004 0.000 0.332 244 H C -1.153 174.106 175.328 -0.114 0.000 1.094 244 H CA -0.309 55.730 56.048 -0.015 0.000 1.224 244 H CB 1.055 30.847 29.762 0.049 0.000 1.449 244 H HN 0.401 nan 8.280 nan 0.000 0.484 245 F N 0.675 120.737 119.950 0.186 0.000 2.450 245 F HA 0.487 5.015 4.527 0.003 0.000 0.332 245 F C 0.710 176.596 175.800 0.144 0.000 1.093 245 F CA -0.982 57.124 58.000 0.176 0.000 1.003 245 F CB 1.306 40.322 39.000 0.026 0.000 1.151 245 F HN 0.526 nan 8.300 nan 0.000 0.474 246 A N 4.390 127.388 122.820 0.296 0.000 2.328 246 A HA 0.815 5.137 4.320 0.004 0.000 0.284 246 A C -0.195 177.484 177.584 0.157 0.000 1.160 246 A CA -0.546 51.523 52.037 0.052 0.000 0.818 246 A CB 0.335 19.084 19.000 -0.419 0.000 1.087 246 A HN 0.847 nan 8.150 nan 0.000 0.504 247 R N 1.151 121.664 120.500 0.022 0.000 2.739 247 R HA 0.773 5.115 4.340 0.004 0.000 0.271 247 R C -1.133 175.198 176.300 0.052 0.000 1.010 247 R CA -0.660 55.547 56.100 0.179 0.000 0.897 247 R CB 1.233 31.659 30.300 0.210 0.000 1.236 247 R HN 0.788 nan 8.270 nan 0.000 0.466 248 F N -1.629 118.471 119.950 0.250 0.000 1.649 248 F HA 0.031 4.560 4.527 0.003 0.000 0.396 248 F C 0.219 176.135 175.800 0.194 0.000 1.082 248 F CA 0.236 58.414 58.000 0.296 0.000 1.112 248 F CB 0.331 39.612 39.000 0.469 0.000 1.703 248 F HN 0.717 nan 8.300 nan 0.000 0.240 249 R N 0.453 121.138 120.500 0.309 0.000 2.728 249 R HA 0.620 4.962 4.340 0.004 0.000 0.274 249 R C -0.997 175.376 176.300 0.121 0.000 1.032 249 R CA -0.016 56.174 56.100 0.150 0.000 0.866 249 R CB 0.701 31.026 30.300 0.043 0.000 1.263 249 R HN 0.197 nan 8.270 nan 0.000 0.475 250 S N 0.771 116.526 115.700 0.093 0.000 2.488 250 S HA 0.558 5.030 4.470 0.004 0.000 0.278 250 S C -0.833 173.865 174.600 0.164 0.000 1.259 250 S CA -0.020 58.247 58.200 0.111 0.000 1.061 250 S CB -0.255 62.997 63.200 0.087 0.000 0.910 250 S HN 1.132 nan 8.310 nan 0.000 0.491 251 F N 7.617 127.543 119.950 -0.041 0.000 2.931 251 F HA 0.467 4.996 4.527 0.003 0.000 0.375 251 F C -2.730 173.040 175.800 -0.050 0.000 1.243 251 F CA -2.570 55.379 58.000 -0.086 0.000 1.206 251 F CB 0.603 39.504 39.000 -0.166 0.000 1.643 251 F HN 0.401 nan 8.300 nan 0.000 0.593 252 P HA 0.078 nan 4.420 nan 0.000 0.268 252 P C 1.092 178.284 177.300 -0.179 0.000 1.205 252 P CA 0.011 63.111 63.100 0.001 0.000 0.771 252 P CB 0.549 32.317 31.700 0.113 0.000 0.858 253 F N 1.829 121.591 119.950 -0.313 0.000 2.087 253 F HA -0.215 4.313 4.527 0.003 0.000 0.299 253 F C 1.596 177.182 175.800 -0.356 0.000 1.100 253 F CA 1.566 59.268 58.000 -0.497 0.000 1.226 253 F CB -0.562 38.019 39.000 -0.697 0.000 0.983 253 F HN 0.390 nan 8.300 nan 0.000 0.479 254 W N 0.167 121.503 121.300 0.060 0.000 2.402 254 W HA -0.107 4.555 4.660 0.004 0.000 0.286 254 W C 2.756 179.244 176.519 -0.052 0.000 1.221 254 W CA 0.972 58.313 57.345 -0.006 0.000 1.257 254 W CB -0.464 29.056 29.460 0.100 0.000 1.120 254 W HN -0.073 nan 8.180 nan 0.000 0.551 255 R N 1.250 121.823 120.500 0.122 0.000 2.075 255 R HA -0.144 4.198 4.340 0.004 0.000 0.232 255 R C 2.361 178.683 176.300 0.037 0.000 1.126 255 R CA 1.597 57.761 56.100 0.107 0.000 0.963 255 R CB -0.436 29.956 30.300 0.153 0.000 0.858 255 R HN 0.056 nan 8.270 nan 0.000 0.435 256 R N 0.113 120.376 120.500 -0.395 0.000 2.091 256 R HA -0.122 4.220 4.340 0.004 0.000 0.238 256 R C 1.987 178.122 176.300 -0.275 0.000 1.136 256 R CA 1.809 57.523 56.100 -0.643 0.000 0.959 256 R CB -0.197 29.315 30.300 -1.313 0.000 0.856 256 R HN 0.176 nan 8.270 nan 0.000 0.437 257 V N 0.734 120.535 119.914 -0.187 0.000 2.307 257 V HA -0.265 3.857 4.120 0.004 0.000 0.245 257 V C 2.487 178.742 176.094 0.267 0.000 1.045 257 V CA 2.102 64.493 62.300 0.152 0.000 1.024 257 V CB -0.848 31.049 31.823 0.123 0.000 0.651 257 V HN 0.533 nan 8.190 nan 0.000 0.449 258 H N 0.630 119.779 119.070 0.131 0.000 2.289 258 H HA -0.221 4.338 4.556 0.004 0.000 0.296 258 H C 2.062 177.434 175.328 0.072 0.000 1.091 258 H CA 2.374 58.492 56.048 0.117 0.000 1.274 258 H CB -0.223 29.594 29.762 0.092 0.000 1.364 258 H HN 0.404 nan 8.280 nan 0.000 0.490 259 D N -0.166 120.325 120.400 0.152 0.000 2.144 259 D HA -0.091 4.551 4.640 0.004 0.000 0.199 259 D C 2.341 178.571 176.300 -0.117 0.000 0.984 259 D CA 1.216 55.247 54.000 0.051 0.000 0.834 259 D CB -0.199 40.679 40.800 0.130 0.000 0.955 259 D HN 0.292 nan 8.370 nan 0.000 0.465 260 S N -1.049 114.541 115.700 -0.184 0.000 2.446 260 S HA 0.070 4.543 4.470 0.004 0.000 0.225 260 S C 1.333 175.529 174.600 -0.673 0.000 1.016 260 S CA 0.373 58.294 58.200 -0.464 0.000 0.943 260 S CB 0.130 62.956 63.200 -0.622 0.000 0.786 260 S HN 0.235 nan 8.310 nan 0.000 0.508 261 F N -0.477 119.426 119.950 -0.079 0.000 2.667 261 F HA 0.369 4.897 4.527 0.002 0.000 0.288 261 F C 1.629 177.352 175.800 -0.128 0.000 1.086 261 F CA -0.162 57.787 58.000 -0.085 0.000 1.297 261 F CB 0.183 39.147 39.000 -0.060 0.000 1.059 261 F HN 0.081 nan 8.300 nan 0.000 0.624 262 I N 0.452 120.967 120.570 -0.092 0.000 2.681 262 I HA 0.240 4.413 4.170 0.004 0.000 0.247 262 I C 0.946 176.925 176.117 -0.231 0.000 1.091 262 I CA 1.405 62.581 61.300 -0.206 0.000 1.442 262 I CB -1.011 36.776 38.000 -0.355 0.000 1.219 262 I HN 0.116 nan 8.210 nan 0.000 0.451 263 E N 0.000 119.983 120.200 -0.362 0.000 2.725 263 E HA 0.000 4.352 4.350 0.004 0.000 0.291 263 E CA 0.000 56.299 56.400 -0.169 0.000 0.976 263 E CB 0.000 29.657 29.700 -0.071 0.000 0.812 263 E HN 0.000 nan 8.360 nan 0.000 0.440