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 2wle_1_A DATA FIRST_RESID 6 DATA SEQUENCE YSEQGINNTI NISTTSLTNA TQLTVIGNNN SVYIGNNCKI VSSNIRLKGN DATA SEQUENCE NITLFIADDV EIMGLVCSLH SDCSLQIQAK TTMGNGEITI AEKGKISIGK DATA SEQUENCE DCMLAHGYEI RNTDMHPIYS LENGERINHG KDVIIGNHVW LGRNVTILKG DATA SEQUENCE VCIPNNVVVG SHTVLYKSFK EPNCVIAGSP AKIVKENIVW GRKMYHSTMY DATA SEQUENCE DDPTLNEFY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.895 175.900 -0.008 0.000 1.272 6 Y CA 0.000 58.093 58.100 -0.011 0.000 1.940 6 Y CB 0.000 38.453 38.460 -0.012 0.000 1.050 7 S N 1.215 117.106 115.700 0.318 0.000 2.746 7 S HA 0.353 4.824 4.470 0.002 0.000 0.273 7 S C -1.756 172.936 174.600 0.153 0.000 1.172 7 S CA -0.395 57.917 58.200 0.187 0.000 1.116 7 S CB 0.812 64.066 63.200 0.090 0.000 1.057 7 S HN 0.702 nan 8.310 nan 0.000 0.483 8 E N 3.925 124.228 120.200 0.172 0.000 2.191 8 E HA 0.351 4.702 4.350 0.002 0.000 0.263 8 E C -1.316 175.314 176.600 0.050 0.000 0.881 8 E CA -0.377 56.062 56.400 0.064 0.000 0.757 8 E CB 1.694 31.400 29.700 0.010 0.000 1.147 8 E HN 0.811 nan 8.360 nan 0.000 0.414 9 Q N 3.628 123.441 119.800 0.021 0.000 2.274 9 Q HA 0.617 4.958 4.340 0.002 0.000 0.268 9 Q C -0.738 175.267 176.000 0.009 0.000 1.015 9 Q CA -0.327 55.488 55.803 0.020 0.000 0.775 9 Q CB 1.465 30.215 28.738 0.020 0.000 1.256 9 Q HN 0.785 nan 8.270 nan 0.000 0.442 10 G N 2.603 111.409 108.800 0.010 0.000 2.325 10 G HA2 0.089 4.050 3.960 0.002 0.000 0.285 10 G HA3 0.089 4.050 3.960 0.002 0.000 0.285 10 G C -1.632 173.273 174.900 0.007 0.000 1.303 10 G CA -0.734 44.370 45.100 0.007 0.000 0.970 10 G HN 0.481 nan 8.290 nan 0.000 0.490 11 I N 1.325 121.898 120.570 0.005 0.000 2.377 11 I HA 0.396 4.567 4.170 0.002 0.000 0.293 11 I C 0.473 176.592 176.117 0.004 0.000 0.987 11 I CA -0.409 60.895 61.300 0.006 0.000 1.185 11 I CB 0.891 38.895 38.000 0.007 0.000 1.341 11 I HN 0.687 nan 8.210 nan 0.000 0.455 12 N N 3.685 122.388 118.700 0.005 0.000 2.738 12 N HA -0.194 4.548 4.740 0.002 0.000 0.249 12 N C -0.484 175.024 175.510 -0.002 0.000 1.047 12 N CA 0.462 53.514 53.050 0.004 0.000 0.707 12 N CB -1.084 37.407 38.487 0.006 0.000 0.937 12 N HN 0.541 nan 8.380 nan 0.000 0.545 13 N N 0.134 118.828 118.700 -0.011 0.000 2.499 13 N HA 0.259 5.000 4.740 0.002 0.000 0.281 13 N C -0.253 175.238 175.510 -0.032 0.000 1.098 13 N CA 0.286 53.319 53.050 -0.028 0.000 0.979 13 N CB 0.893 39.351 38.487 -0.050 0.000 1.121 13 N HN 0.058 nan 8.380 nan 0.000 0.466 14 T N 2.570 117.107 114.554 -0.029 0.000 2.791 14 T HA 0.493 4.845 4.350 0.002 0.000 0.288 14 T C 0.356 175.031 174.700 -0.042 0.000 0.999 14 T CA -0.436 61.654 62.100 -0.017 0.000 0.952 14 T CB 0.605 69.483 68.868 0.016 0.000 0.938 14 T HN 0.252 nan 8.240 nan 0.000 0.444 15 I N 4.060 124.586 120.570 -0.073 0.000 2.411 15 I HA 0.377 4.548 4.170 0.002 0.000 0.284 15 I C -0.296 175.804 176.117 -0.030 0.000 1.012 15 I CA -0.819 60.408 61.300 -0.121 0.000 1.119 15 I CB 1.372 39.150 38.000 -0.371 0.000 1.261 15 I HN 0.435 nan 8.210 nan 0.000 0.448 16 N N 8.543 127.237 118.700 -0.010 0.000 2.569 16 N HA 0.480 5.221 4.740 0.002 0.000 0.254 16 N C -1.316 174.116 175.510 -0.130 0.000 1.004 16 N CA -0.285 52.763 53.050 -0.003 0.000 0.904 16 N CB 0.950 39.497 38.487 0.100 0.000 1.165 16 N HN 0.489 nan 8.380 nan 0.000 0.513 17 I N 1.361 121.874 120.570 -0.095 0.000 2.355 17 I HA 0.208 4.379 4.170 0.002 0.000 0.288 17 I C 0.600 176.643 176.117 -0.123 0.000 0.999 17 I CA -0.853 60.359 61.300 -0.146 0.000 1.163 17 I CB 1.619 39.590 38.000 -0.047 0.000 1.316 17 I HN 0.390 nan 8.210 nan 0.000 0.454 18 S N 3.431 119.019 115.700 -0.187 0.000 2.552 18 S HA -0.034 4.437 4.470 0.002 0.000 0.289 18 S C 1.596 176.156 174.600 -0.066 0.000 1.304 18 S CA 0.153 58.284 58.200 -0.115 0.000 1.063 18 S CB 0.643 63.767 63.200 -0.127 0.000 0.848 18 S HN 0.823 nan 8.310 nan 0.000 0.499 19 T N 1.029 115.561 114.554 -0.037 0.000 3.025 19 T HA -0.102 4.250 4.350 0.002 0.000 0.270 19 T C 1.500 176.185 174.700 -0.025 0.000 1.126 19 T CA 1.386 63.472 62.100 -0.024 0.000 1.105 19 T CB -0.942 67.918 68.868 -0.013 0.000 0.884 19 T HN 0.792 nan 8.240 nan 0.000 0.522 20 T N -1.447 113.089 114.554 -0.030 0.000 3.144 20 T HA 0.337 4.688 4.350 0.002 0.000 0.249 20 T C 0.564 175.245 174.700 -0.032 0.000 1.089 20 T CA -0.545 61.540 62.100 -0.025 0.000 0.989 20 T CB -0.074 68.782 68.868 -0.020 0.000 0.992 20 T HN 0.222 nan 8.240 nan 0.000 0.540 21 S N 1.225 116.899 115.700 -0.044 0.000 2.509 21 S HA 0.692 5.163 4.470 0.002 0.000 0.297 21 S C -0.738 173.842 174.600 -0.034 0.000 1.118 21 S CA -0.756 57.416 58.200 -0.047 0.000 1.074 21 S CB 1.053 64.207 63.200 -0.077 0.000 1.038 21 S HN 0.196 nan 8.310 nan 0.000 0.498 22 L N 2.779 123.987 121.223 -0.026 0.000 2.289 22 L HA 0.458 4.799 4.340 0.002 0.000 0.285 22 L C 1.268 178.128 176.870 -0.015 0.000 1.049 22 L CA 0.230 55.059 54.840 -0.018 0.000 0.804 22 L CB 1.094 43.146 42.059 -0.012 0.000 1.195 22 L HN 0.882 nan 8.230 nan 0.000 0.428 23 T N -2.161 112.386 114.554 -0.011 0.000 3.339 23 T HA 0.263 4.614 4.350 0.002 0.000 0.292 23 T C 0.337 175.036 174.700 -0.001 0.000 1.012 23 T CA -0.722 61.376 62.100 -0.003 0.000 0.937 23 T CB -0.843 68.028 68.868 0.004 0.000 1.164 23 T HN 0.397 nan 8.240 nan 0.000 0.509 24 N N 2.824 121.522 118.700 -0.003 0.000 2.217 24 N HA 0.342 5.083 4.740 0.002 0.000 0.268 24 N C 1.135 176.645 175.510 0.001 0.000 1.290 24 N CA 1.107 54.155 53.050 -0.003 0.000 0.831 24 N CB -0.025 38.461 38.487 -0.002 0.000 1.057 24 N HN 0.651 nan 8.380 nan 0.000 0.481 25 A N 0.622 123.442 122.820 -0.001 0.000 2.861 25 A HA -0.220 4.102 4.320 0.002 0.000 0.261 25 A C 0.418 178.006 177.584 0.005 0.000 1.351 25 A CA 1.315 53.352 52.037 0.001 0.000 0.904 25 A CB -2.322 16.678 19.000 0.001 0.000 1.076 25 A HN 0.556 nan 8.150 nan 0.000 0.729 26 T N 0.378 114.937 114.554 0.009 0.000 2.795 26 T HA 0.513 4.865 4.350 0.002 0.000 0.282 26 T C -0.141 174.572 174.700 0.022 0.000 0.980 26 T CA 0.023 62.132 62.100 0.016 0.000 1.012 26 T CB 1.391 70.271 68.868 0.019 0.000 0.936 26 T HN 0.547 nan 8.240 nan 0.000 0.457 27 Q N 3.262 123.075 119.800 0.023 0.000 2.331 27 Q HA 0.531 4.872 4.340 0.002 0.000 0.257 27 Q C -1.407 174.616 176.000 0.038 0.000 0.957 27 Q CA -0.669 55.152 55.803 0.030 0.000 0.923 27 Q CB 0.623 29.373 28.738 0.019 0.000 1.212 27 Q HN 0.480 nan 8.270 nan 0.000 0.443 28 L N 4.051 125.314 121.223 0.065 0.000 2.298 28 L HA 0.650 4.991 4.340 0.002 0.000 0.284 28 L C -1.226 175.682 176.870 0.064 0.000 1.013 28 L CA 0.192 55.068 54.840 0.059 0.000 0.824 28 L CB 1.928 44.034 42.059 0.078 0.000 1.221 28 L HN 0.632 nan 8.230 nan 0.000 0.418 29 T N 4.666 119.233 114.554 0.022 0.000 2.812 29 T HA 0.643 4.995 4.350 0.002 0.000 0.282 29 T C -0.847 173.842 174.700 -0.017 0.000 0.990 29 T CA -0.421 61.689 62.100 0.016 0.000 0.960 29 T CB 1.530 70.404 68.868 0.010 0.000 0.948 29 T HN 0.315 nan 8.240 nan 0.000 0.438 30 V N 5.245 125.145 119.914 -0.024 0.000 2.409 30 V HA 0.513 4.635 4.120 0.002 0.000 0.290 30 V C -0.519 175.559 176.094 -0.026 0.000 1.017 30 V CA -0.719 61.554 62.300 -0.044 0.000 0.841 30 V CB 1.197 32.968 31.823 -0.086 0.000 1.003 30 V HN 0.824 nan 8.190 nan 0.000 0.426 31 I N 4.686 125.241 120.570 -0.025 0.000 2.448 31 I HA 0.835 5.006 4.170 0.002 0.000 0.281 31 I C 0.575 176.685 176.117 -0.012 0.000 1.027 31 I CA -0.110 61.182 61.300 -0.013 0.000 1.111 31 I CB 1.500 39.494 38.000 -0.010 0.000 1.236 31 I HN 0.833 nan 8.210 nan 0.000 0.452 32 G N 5.202 113.998 108.800 -0.007 0.000 2.339 32 G HA2 0.027 3.988 3.960 0.002 0.000 0.275 32 G HA3 0.027 3.988 3.960 0.002 0.000 0.275 32 G C -1.953 172.945 174.900 -0.003 0.000 1.323 32 G CA -0.827 44.272 45.100 -0.002 0.000 0.927 32 G HN 0.408 nan 8.290 nan 0.000 0.486 33 N N 0.323 119.023 118.700 0.001 0.000 2.292 33 N HA 0.527 5.268 4.740 0.002 0.000 0.303 33 N C 0.303 175.814 175.510 0.001 0.000 1.140 33 N CA -0.205 52.845 53.050 0.001 0.000 0.788 33 N CB 1.655 40.145 38.487 0.005 0.000 1.361 33 N HN 0.956 nan 8.380 nan 0.000 0.489 34 N N 0.240 118.941 118.700 0.000 0.000 2.735 34 N HA -0.203 4.538 4.740 0.002 0.000 0.248 34 N C -1.245 174.266 175.510 0.002 0.000 1.083 34 N CA 0.497 53.548 53.050 0.003 0.000 0.703 34 N CB -1.121 37.370 38.487 0.006 0.000 1.005 34 N HN 0.511 nan 8.380 nan 0.000 0.550 35 N N -0.300 118.397 118.700 -0.006 0.000 2.508 35 N HA 0.428 5.170 4.740 0.002 0.000 0.285 35 N C -0.812 174.694 175.510 -0.007 0.000 1.144 35 N CA -0.088 52.958 53.050 -0.007 0.000 0.978 35 N CB 1.403 39.878 38.487 -0.020 0.000 1.180 35 N HN 0.226 nan 8.380 nan 0.000 0.484 36 S N 0.249 115.955 115.700 0.009 0.000 2.571 36 S HA 0.489 4.961 4.470 0.002 0.000 0.284 36 S C -0.579 174.046 174.600 0.041 0.000 1.128 36 S CA -0.765 57.451 58.200 0.026 0.000 0.970 36 S CB 1.846 65.078 63.200 0.053 0.000 1.039 36 S HN 0.232 nan 8.310 nan 0.000 0.485 37 V N 3.549 123.480 119.914 0.028 0.000 2.483 37 V HA 0.461 4.582 4.120 0.002 0.000 0.297 37 V C -1.510 174.627 176.094 0.073 0.000 1.027 37 V CA -0.649 61.667 62.300 0.027 0.000 0.855 37 V CB 1.364 33.152 31.823 -0.059 0.000 0.995 37 V HN 0.908 nan 8.190 nan 0.000 0.424 38 Y N 6.093 126.374 120.300 -0.032 0.000 2.331 38 Y HA 0.749 5.300 4.550 0.002 0.000 0.334 38 Y C -0.678 175.088 175.900 -0.222 0.000 0.960 38 Y CA -0.798 57.245 58.100 -0.095 0.000 1.130 38 Y CB 1.418 39.851 38.460 -0.044 0.000 1.164 38 Y HN 0.559 nan 8.280 nan 0.000 0.458 39 I N 6.455 126.530 120.570 -0.825 0.000 2.436 39 I HA 0.485 4.656 4.170 0.002 0.000 0.289 39 I C 0.654 176.217 176.117 -0.923 0.000 1.010 39 I CA -0.714 60.173 61.300 -0.689 0.000 1.098 39 I CB 1.775 39.576 38.000 -0.331 0.000 1.266 39 I HN 0.840 nan 8.210 nan 0.000 0.434 40 G N 4.656 113.038 108.800 -0.697 0.000 2.504 40 G HA2 0.226 4.188 3.960 0.002 0.000 0.257 40 G HA3 0.226 4.188 3.960 0.002 0.000 0.257 40 G C -0.311 174.466 174.900 -0.204 0.000 1.451 40 G CA -0.576 44.285 45.100 -0.399 0.000 1.059 40 G HN 0.672 nan 8.290 nan 0.000 0.550 41 N N 0.429 119.081 118.700 -0.080 0.000 2.524 41 N HA 0.213 4.954 4.740 0.002 0.000 0.283 41 N C -0.269 175.218 175.510 -0.039 0.000 1.142 41 N CA -0.436 52.584 53.050 -0.049 0.000 0.984 41 N CB 0.588 39.070 38.487 -0.008 0.000 1.155 41 N HN 0.459 nan 8.380 nan 0.000 0.467 42 N N -0.463 118.216 118.700 -0.034 0.000 2.735 42 N HA -0.177 4.565 4.740 0.002 0.000 0.248 42 N C -1.117 174.378 175.510 -0.025 0.000 1.083 42 N CA 0.473 53.510 53.050 -0.022 0.000 0.703 42 N CB -1.751 36.731 38.487 -0.008 0.000 1.005 42 N HN 0.366 nan 8.380 nan 0.000 0.550 43 C N 0.726 120.001 119.300 -0.042 0.000 2.398 43 C HA 0.421 4.882 4.460 0.002 0.000 0.364 43 C C 1.035 176.008 174.990 -0.028 0.000 1.219 43 C CA -0.500 58.494 59.018 -0.040 0.000 2.312 43 C CB 1.178 28.877 27.740 -0.068 0.000 2.428 43 C HN 0.155 nan 8.230 nan 0.000 0.564 44 K N 2.606 122.996 120.400 -0.017 0.000 2.572 44 K HA 0.515 4.836 4.320 0.002 0.000 0.244 44 K C -1.147 175.452 176.600 -0.002 0.000 0.965 44 K CA 0.054 56.336 56.287 -0.008 0.000 0.943 44 K CB 0.852 33.352 32.500 0.000 0.000 1.154 44 K HN 0.546 nan 8.250 nan 0.000 0.447 45 I N 4.586 125.153 120.570 -0.005 0.000 2.460 45 I HA 0.168 4.339 4.170 0.002 0.000 0.277 45 I C -0.052 176.071 176.117 0.011 0.000 1.057 45 I CA -1.023 60.279 61.300 0.004 0.000 1.179 45 I CB 0.875 38.871 38.000 -0.006 0.000 1.329 45 I HN 0.233 nan 8.210 nan 0.000 0.478 46 V N 1.014 120.939 119.914 0.019 0.000 2.769 46 V HA 0.550 4.671 4.120 0.002 0.000 0.312 46 V C 0.780 176.888 176.094 0.023 0.000 1.058 46 V CA -0.515 61.796 62.300 0.018 0.000 0.952 46 V CB 1.630 33.464 31.823 0.017 0.000 1.019 46 V HN 0.759 nan 8.190 nan 0.000 0.445 47 S N 1.207 116.916 115.700 0.016 0.000 3.533 47 S HA -0.169 4.303 4.470 0.002 0.000 0.347 47 S C 0.593 175.202 174.600 0.015 0.000 1.101 47 S CA 1.201 59.409 58.200 0.012 0.000 1.009 47 S CB -1.562 61.645 63.200 0.011 0.000 0.916 47 S HN 1.158 nan 8.310 nan 0.000 0.496 48 S N 1.209 116.921 115.700 0.020 0.000 2.681 48 S HA 0.638 5.109 4.470 0.002 0.000 0.299 48 S C 0.059 174.670 174.600 0.018 0.000 1.113 48 S CA -0.787 57.427 58.200 0.024 0.000 1.013 48 S CB 1.218 64.438 63.200 0.035 0.000 1.076 48 S HN 0.419 nan 8.310 nan 0.000 0.534 49 N N 1.807 120.517 118.700 0.017 0.000 2.576 49 N HA 0.380 5.121 4.740 0.002 0.000 0.269 49 N C -1.716 173.802 175.510 0.013 0.000 1.058 49 N CA -0.227 52.830 53.050 0.013 0.000 0.860 49 N CB 0.345 38.836 38.487 0.006 0.000 1.249 49 N HN 0.526 nan 8.380 nan 0.000 0.525 50 I N 2.434 123.011 120.570 0.013 0.000 2.355 50 I HA 0.379 4.550 4.170 0.002 0.000 0.288 50 I C 0.366 176.479 176.117 -0.006 0.000 0.999 50 I CA -0.684 60.620 61.300 0.008 0.000 1.163 50 I CB 1.500 39.507 38.000 0.011 0.000 1.316 50 I HN 0.151 nan 8.210 nan 0.000 0.454 51 R N 6.582 127.068 120.500 -0.022 0.000 2.393 51 R HA 0.585 4.926 4.340 0.002 0.000 0.315 51 R C -1.777 174.479 176.300 -0.073 0.000 0.952 51 R CA -0.795 55.278 56.100 -0.045 0.000 0.842 51 R CB 1.199 31.467 30.300 -0.054 0.000 1.163 51 R HN 0.455 nan 8.270 nan 0.000 0.450 52 L N 4.646 125.829 121.223 -0.067 0.000 2.277 52 L HA 0.397 4.739 4.340 0.002 0.000 0.284 52 L C -0.535 176.285 176.870 -0.084 0.000 1.028 52 L CA -0.285 54.509 54.840 -0.077 0.000 0.835 52 L CB 1.229 43.259 42.059 -0.049 0.000 1.215 52 L HN 0.430 nan 8.230 nan 0.000 0.425 53 K N 2.563 122.884 120.400 -0.131 0.000 2.449 53 K HA 0.846 5.167 4.320 0.002 0.000 0.257 53 K C -0.126 176.439 176.600 -0.059 0.000 0.989 53 K CA 0.096 56.323 56.287 -0.099 0.000 0.916 53 K CB 1.114 33.533 32.500 -0.134 0.000 1.136 53 K HN 0.661 nan 8.250 nan 0.000 0.439 54 G N 2.298 111.088 108.800 -0.016 0.000 2.320 54 G HA2 0.008 3.969 3.960 0.002 0.000 0.274 54 G HA3 0.008 3.969 3.960 0.002 0.000 0.274 54 G C -1.726 173.180 174.900 0.009 0.000 1.324 54 G CA -0.981 44.127 45.100 0.014 0.000 0.957 54 G HN 0.528 nan 8.290 nan 0.000 0.481 55 N N 0.454 119.165 118.700 0.018 0.000 2.292 55 N HA 0.503 5.244 4.740 0.002 0.000 0.303 55 N C 0.007 175.527 175.510 0.016 0.000 1.140 55 N CA -0.159 52.899 53.050 0.014 0.000 0.788 55 N CB 1.412 39.908 38.487 0.015 0.000 1.361 55 N HN 0.834 nan 8.380 nan 0.000 0.489 56 N N -0.614 118.093 118.700 0.012 0.000 2.754 56 N HA -0.181 4.561 4.740 0.002 0.000 0.248 56 N C -0.945 174.576 175.510 0.018 0.000 1.093 56 N CA 0.351 53.410 53.050 0.014 0.000 0.699 56 N CB -1.365 37.131 38.487 0.014 0.000 1.016 56 N HN 0.515 nan 8.380 nan 0.000 0.552 57 I N 0.462 121.042 120.570 0.016 0.000 2.440 57 I HA 0.336 4.507 4.170 0.002 0.000 0.294 57 I C 0.858 176.991 176.117 0.027 0.000 0.995 57 I CA -0.472 60.841 61.300 0.021 0.000 1.306 57 I CB 1.363 39.370 38.000 0.011 0.000 1.407 57 I HN 0.115 nan 8.210 nan 0.000 0.501 58 T N 4.164 118.743 114.554 0.041 0.000 2.861 58 T HA 0.686 5.038 4.350 0.002 0.000 0.287 58 T C -0.918 173.833 174.700 0.085 0.000 1.003 58 T CA -0.759 61.380 62.100 0.064 0.000 0.977 58 T CB 1.855 70.764 68.868 0.068 0.000 0.996 58 T HN 0.353 nan 8.240 nan 0.000 0.448 59 L N 3.451 124.738 121.223 0.107 0.000 2.376 59 L HA 0.817 5.158 4.340 0.002 0.000 0.275 59 L C -1.844 175.151 176.870 0.208 0.000 0.987 59 L CA -1.069 53.845 54.840 0.123 0.000 0.828 59 L CB 1.468 43.563 42.059 0.060 0.000 1.249 59 L HN 0.842 nan 8.230 nan 0.000 0.409 60 F N 6.434 126.434 119.950 0.084 0.000 2.499 60 F HA 0.708 5.236 4.527 0.002 0.000 0.333 60 F C -1.210 174.669 175.800 0.132 0.000 1.138 60 F CA -0.556 57.532 58.000 0.146 0.000 0.945 60 F CB 1.112 40.171 39.000 0.098 0.000 1.181 60 F HN 0.350 nan 8.300 nan 0.000 0.435 61 I N 6.327 126.713 120.570 -0.307 0.000 2.418 61 I HA 0.545 4.717 4.170 0.002 0.000 0.287 61 I C 0.175 176.055 176.117 -0.395 0.000 1.008 61 I CA -0.703 60.464 61.300 -0.222 0.000 1.104 61 I CB 1.596 39.514 38.000 -0.136 0.000 1.264 61 I HN 0.767 nan 8.210 nan 0.000 0.438 62 A N 5.302 128.013 122.820 -0.182 0.000 2.336 62 A HA 0.350 4.672 4.320 0.002 0.000 0.278 62 A C -0.204 177.360 177.584 -0.033 0.000 1.371 62 A CA -0.414 51.586 52.037 -0.062 0.000 0.842 62 A CB 0.235 19.341 19.000 0.175 0.000 1.363 62 A HN 0.638 nan 8.150 nan 0.000 0.517 63 D N 0.352 120.770 120.400 0.030 0.000 2.362 63 D HA 0.273 4.914 4.640 0.002 0.000 0.242 63 D C -0.374 175.934 176.300 0.012 0.000 1.132 63 D CA 0.674 54.681 54.000 0.012 0.000 0.907 63 D CB 0.398 41.221 40.800 0.039 0.000 1.195 63 D HN 0.448 nan 8.370 nan 0.000 0.429 64 D N -0.558 119.841 120.400 -0.001 0.000 2.981 64 D HA -0.151 4.491 4.640 0.002 0.000 0.223 64 D C -0.528 175.778 176.300 0.010 0.000 1.151 64 D CA 0.408 54.412 54.000 0.008 0.000 0.827 64 D CB -1.184 39.629 40.800 0.020 0.000 1.101 64 D HN 0.065 nan 8.370 nan 0.000 0.426 65 V N 0.787 120.700 119.914 -0.002 0.000 2.509 65 V HA 0.233 4.354 4.120 0.002 0.000 0.284 65 V C 0.660 176.752 176.094 -0.003 0.000 1.047 65 V CA 0.017 62.318 62.300 0.001 0.000 0.952 65 V CB 1.829 33.647 31.823 -0.008 0.000 0.988 65 V HN -0.018 nan 8.190 nan 0.000 0.469 66 E N 5.478 125.681 120.200 0.005 0.000 2.191 66 E HA 0.636 4.987 4.350 0.002 0.000 0.263 66 E C -1.266 175.345 176.600 0.017 0.000 0.881 66 E CA -0.465 55.939 56.400 0.008 0.000 0.757 66 E CB 2.544 32.249 29.700 0.008 0.000 1.147 66 E HN 0.506 nan 8.360 nan 0.000 0.414 67 I N 3.104 123.691 120.570 0.028 0.000 2.534 67 I HA 0.370 4.542 4.170 0.002 0.000 0.288 67 I C -0.764 175.390 176.117 0.062 0.000 1.077 67 I CA -0.675 60.657 61.300 0.054 0.000 1.051 67 I CB 1.941 39.974 38.000 0.054 0.000 1.234 67 I HN 0.440 nan 8.210 nan 0.000 0.425 68 M N 5.810 125.464 119.600 0.091 0.000 2.067 68 M HA 0.541 5.023 4.480 0.002 0.000 0.286 68 M C 0.268 176.632 176.300 0.107 0.000 0.922 68 M CA 0.052 55.406 55.300 0.091 0.000 0.937 68 M CB 1.357 34.018 32.600 0.102 0.000 1.550 68 M HN 0.826 nan 8.290 nan 0.000 0.433 69 G N 3.696 112.536 108.800 0.067 0.000 2.204 69 G HA2 -0.212 3.749 3.960 0.002 0.000 0.244 69 G HA3 -0.212 3.749 3.960 0.002 0.000 0.244 69 G C -0.838 174.080 174.900 0.032 0.000 1.062 69 G CA 0.086 45.207 45.100 0.036 0.000 0.798 69 G HN 0.756 nan 8.290 nan 0.000 0.496 70 L N 0.705 121.970 121.223 0.069 0.000 2.360 70 L HA 0.651 4.992 4.340 0.002 0.000 0.276 70 L C 0.286 177.180 176.870 0.041 0.000 1.121 70 L CA -0.476 54.416 54.840 0.087 0.000 0.845 70 L CB 1.536 43.680 42.059 0.143 0.000 1.143 70 L HN 0.124 nan 8.230 nan 0.000 0.452 71 V N 5.832 125.757 119.914 0.018 0.000 2.328 71 V HA 0.316 4.437 4.120 0.002 0.000 0.278 71 V C -0.194 175.920 176.094 0.035 0.000 1.021 71 V CA -0.455 61.852 62.300 0.013 0.000 0.838 71 V CB 0.940 32.757 31.823 -0.011 0.000 0.999 71 V HN 0.939 nan 8.190 nan 0.000 0.447 72 C N 4.869 124.189 119.300 0.034 0.000 2.396 72 C HA 0.765 5.226 4.460 0.002 0.000 0.321 72 C C 0.174 175.172 174.990 0.013 0.000 1.233 72 C CA -0.238 58.804 59.018 0.041 0.000 1.440 72 C CB 0.979 28.748 27.740 0.048 0.000 2.110 72 C HN 0.854 nan 8.230 nan 0.000 0.473 73 S N 6.235 121.944 115.700 0.015 0.000 2.596 73 S HA 0.779 5.251 4.470 0.002 0.000 0.318 73 S C -1.127 173.453 174.600 -0.034 0.000 1.097 73 S CA -0.477 57.704 58.200 -0.033 0.000 1.080 73 S CB 0.328 63.527 63.200 -0.002 0.000 0.991 73 S HN 0.745 nan 8.310 nan 0.000 0.471 74 L N 4.841 125.993 121.223 -0.118 0.000 2.365 74 L HA 0.631 4.973 4.340 0.002 0.000 0.273 74 L C -0.428 176.314 176.870 -0.214 0.000 1.000 74 L CA -0.940 53.863 54.840 -0.062 0.000 0.819 74 L CB 1.804 43.856 42.059 -0.012 0.000 1.284 74 L HN 0.677 nan 8.230 nan 0.000 0.418 75 H N -0.399 118.676 119.070 0.008 0.000 2.649 75 H HA 0.391 4.948 4.556 0.002 0.000 0.337 75 H C -0.173 175.159 175.328 0.007 0.000 1.282 75 H CA -0.640 55.410 56.048 0.005 0.000 1.333 75 H CB 1.168 30.929 29.762 -0.001 0.000 1.787 75 H HN 0.480 nan 8.280 nan 0.000 0.632 76 S N 1.459 117.245 115.700 0.144 0.000 2.593 76 S HA -0.076 4.396 4.470 0.002 0.000 0.300 76 S C 0.038 174.676 174.600 0.063 0.000 1.267 76 S CA 0.656 58.901 58.200 0.075 0.000 1.065 76 S CB -0.286 62.952 63.200 0.063 0.000 0.807 76 S HN 0.764 nan 8.310 nan 0.000 0.499 77 D N -0.562 119.863 120.400 0.043 0.000 3.079 77 D HA -0.162 4.479 4.640 0.002 0.000 0.214 77 D C -0.083 176.240 176.300 0.038 0.000 1.145 77 D CA 0.723 54.743 54.000 0.034 0.000 0.958 77 D CB -1.834 38.984 40.800 0.029 0.000 1.117 77 D HN 0.488 nan 8.370 nan 0.000 0.416 78 C N 0.255 119.584 119.300 0.049 0.000 2.362 78 C HA 0.714 5.175 4.460 0.002 0.000 0.363 78 C C 0.961 175.978 174.990 0.045 0.000 1.220 78 C CA -0.344 58.705 59.018 0.052 0.000 2.379 78 C CB 1.802 29.587 27.740 0.074 0.000 2.351 78 C HN 0.371 nan 8.230 nan 0.000 0.582 79 S N 0.543 116.271 115.700 0.046 0.000 2.546 79 S HA 0.709 5.180 4.470 0.002 0.000 0.272 79 S C -1.638 172.997 174.600 0.058 0.000 1.140 79 S CA -0.429 57.801 58.200 0.050 0.000 0.920 79 S CB 1.081 64.303 63.200 0.037 0.000 1.083 79 S HN 0.656 nan 8.310 nan 0.000 0.476 80 L N 4.230 125.498 121.223 0.075 0.000 2.381 80 L HA 0.664 5.005 4.340 0.002 0.000 0.274 80 L C -1.129 175.816 176.870 0.125 0.000 0.988 80 L CA 0.093 54.983 54.840 0.083 0.000 0.824 80 L CB 1.764 43.867 42.059 0.074 0.000 1.263 80 L HN 0.799 nan 8.230 nan 0.000 0.410 81 Q N 5.864 125.739 119.800 0.124 0.000 2.321 81 Q HA 0.660 5.002 4.340 0.002 0.000 0.270 81 Q C -1.399 174.704 176.000 0.172 0.000 1.032 81 Q CA -0.434 55.487 55.803 0.196 0.000 0.784 81 Q CB 2.853 31.664 28.738 0.122 0.000 1.264 81 Q HN 0.618 nan 8.270 nan 0.000 0.448 82 I N 2.522 123.225 120.570 0.221 0.000 2.439 82 I HA 0.248 4.419 4.170 0.002 0.000 0.285 82 I C -0.195 176.031 176.117 0.182 0.000 1.021 82 I CA -0.864 60.523 61.300 0.144 0.000 1.091 82 I CB 1.564 39.611 38.000 0.078 0.000 1.242 82 I HN 0.392 nan 8.210 nan 0.000 0.439 83 Q N 3.319 123.214 119.800 0.158 0.000 2.237 83 Q HA 0.547 4.889 4.340 0.002 0.000 0.219 83 Q C 0.151 176.225 176.000 0.123 0.000 0.999 83 Q CA -0.617 55.290 55.803 0.173 0.000 0.959 83 Q CB 1.318 30.141 28.738 0.142 0.000 1.173 83 Q HN 0.736 nan 8.270 nan 0.000 0.527 84 A N 0.857 123.749 122.820 0.120 0.000 2.531 84 A HA 0.069 4.391 4.320 0.002 0.000 0.236 84 A C 0.306 177.935 177.584 0.075 0.000 1.062 84 A CA 0.487 52.577 52.037 0.088 0.000 0.760 84 A CB -0.115 18.935 19.000 0.083 0.000 0.995 84 A HN 0.754 nan 8.150 nan 0.000 0.501 85 K N -0.497 119.938 120.400 0.058 0.000 3.512 85 K HA -0.129 4.193 4.320 0.002 0.000 0.309 85 K C 0.082 176.721 176.600 0.065 0.000 1.350 85 K CA 1.238 57.559 56.287 0.057 0.000 0.960 85 K CB -2.276 30.262 32.500 0.065 0.000 1.290 85 K HN 0.756 nan 8.250 nan 0.000 0.454 86 T N 2.024 116.614 114.554 0.060 0.000 2.907 86 T HA 0.246 4.598 4.350 0.002 0.000 0.298 86 T C 0.433 175.146 174.700 0.021 0.000 1.017 86 T CA 0.334 62.464 62.100 0.050 0.000 1.118 86 T CB 1.052 69.945 68.868 0.043 0.000 0.948 86 T HN 0.291 nan 8.240 nan 0.000 0.531 87 T N 1.385 115.941 114.554 0.003 0.000 2.863 87 T HA 0.797 5.149 4.350 0.002 0.000 0.285 87 T C -0.583 174.091 174.700 -0.044 0.000 1.009 87 T CA -1.045 61.045 62.100 -0.016 0.000 0.989 87 T CB 1.138 69.991 68.868 -0.025 0.000 1.004 87 T HN 0.479 nan 8.240 nan 0.000 0.455 88 M N 1.852 121.443 119.600 -0.016 0.000 2.324 88 M HA 0.560 5.041 4.480 0.002 0.000 0.288 88 M C 0.512 176.884 176.300 0.119 0.000 1.097 88 M CA -0.763 54.547 55.300 0.016 0.000 0.928 88 M CB 2.628 35.218 32.600 -0.017 0.000 1.648 88 M HN 0.984 nan 8.290 nan 0.000 0.460 89 G N 1.451 110.353 108.800 0.170 0.000 2.531 89 G HA2 0.351 4.312 3.960 0.002 0.000 0.253 89 G HA3 0.351 4.312 3.960 0.002 0.000 0.253 89 G C -0.422 174.682 174.900 0.339 0.000 1.439 89 G CA -0.801 44.382 45.100 0.140 0.000 1.056 89 G HN 0.807 nan 8.290 nan 0.000 0.555 90 N N -0.161 118.814 118.700 0.457 0.000 2.458 90 N HA 0.437 5.178 4.740 0.002 0.000 0.258 90 N C 0.249 175.532 175.510 -0.380 0.000 1.219 90 N CA 0.636 53.722 53.050 0.061 0.000 0.902 90 N CB 0.760 39.216 38.487 -0.053 0.000 1.076 90 N HN 0.779 nan 8.380 nan 0.000 0.455 91 G N 0.508 108.957 108.800 -0.585 0.000 2.340 91 G HA2 0.180 4.141 3.960 0.002 0.000 0.299 91 G HA3 0.180 4.141 3.960 0.002 0.000 0.299 91 G C -1.942 172.676 174.900 -0.471 0.000 1.291 91 G CA -0.627 43.812 45.100 -1.101 0.000 0.841 91 G HN 0.499 nan 8.290 nan 0.000 0.500 92 E N -0.506 119.522 120.200 -0.287 0.000 2.275 92 E HA 0.621 4.972 4.350 0.002 0.000 0.270 92 E C -1.231 175.450 176.600 0.134 0.000 0.882 92 E CA -0.660 55.730 56.400 -0.017 0.000 0.758 92 E CB 1.953 31.628 29.700 -0.041 0.000 1.195 92 E HN 0.404 nan 8.360 nan 0.000 0.419 93 I N 2.934 123.585 120.570 0.135 0.000 2.466 93 I HA 0.327 4.499 4.170 0.002 0.000 0.289 93 I C -0.749 175.420 176.117 0.087 0.000 1.026 93 I CA -0.537 60.840 61.300 0.128 0.000 1.078 93 I CB 2.348 40.429 38.000 0.136 0.000 1.249 93 I HN 0.394 nan 8.210 nan 0.000 0.429 94 T N 7.000 121.602 114.554 0.079 0.000 2.841 94 T HA 0.636 4.987 4.350 0.002 0.000 0.285 94 T C -0.410 174.342 174.700 0.085 0.000 0.991 94 T CA -0.369 61.782 62.100 0.085 0.000 0.966 94 T CB 1.365 70.278 68.868 0.076 0.000 0.962 94 T HN 0.268 nan 8.240 nan 0.000 0.438 95 I N 2.356 122.997 120.570 0.119 0.000 2.498 95 I HA 0.826 4.998 4.170 0.002 0.000 0.290 95 I C 0.062 176.277 176.117 0.165 0.000 1.032 95 I CA -0.962 60.402 61.300 0.107 0.000 1.073 95 I CB 1.759 39.812 38.000 0.088 0.000 1.251 95 I HN 0.759 nan 8.210 nan 0.000 0.426 96 A N 3.781 126.637 122.820 0.061 0.000 2.583 96 A HA 0.660 4.981 4.320 0.002 0.000 0.299 96 A C -0.266 177.308 177.584 -0.017 0.000 1.258 96 A CA -0.514 51.514 52.037 -0.016 0.000 0.682 96 A CB 0.870 19.727 19.000 -0.238 0.000 1.332 96 A HN 0.771 nan 8.150 nan 0.000 0.485 97 E N 0.088 120.258 120.200 -0.049 0.000 2.440 97 E HA -0.229 4.122 4.350 0.002 0.000 0.246 97 E C -0.618 175.993 176.600 0.019 0.000 1.165 97 E CA 0.810 57.205 56.400 -0.009 0.000 0.726 97 E CB -1.660 28.041 29.700 0.003 0.000 1.271 97 E HN 0.614 nan 8.360 nan 0.000 0.397 98 K N -2.710 117.705 120.400 0.027 0.000 3.016 98 K HA -0.231 4.090 4.320 0.002 0.000 0.262 98 K C 0.502 177.120 176.600 0.029 0.000 1.043 98 K CA 0.851 57.157 56.287 0.032 0.000 0.761 98 K CB -1.657 30.858 32.500 0.025 0.000 1.230 98 K HN 0.469 nan 8.250 nan 0.000 0.485 99 G N 0.981 109.800 108.800 0.032 0.000 2.642 99 G HA2 0.623 4.585 3.960 0.002 0.000 0.291 99 G HA3 0.623 4.585 3.960 0.002 0.000 0.291 99 G C -0.560 174.360 174.900 0.033 0.000 1.345 99 G CA -0.642 44.475 45.100 0.029 0.000 1.043 99 G HN 0.176 nan 8.290 nan 0.000 0.528 100 K N -1.495 118.923 120.400 0.030 0.000 2.512 100 K HA 0.705 5.026 4.320 0.002 0.000 0.263 100 K C -1.646 174.974 176.600 0.034 0.000 0.966 100 K CA -0.878 55.428 56.287 0.033 0.000 0.851 100 K CB 2.395 34.909 32.500 0.025 0.000 1.395 100 K HN 0.358 nan 8.250 nan 0.000 0.440 101 I N 1.181 121.775 120.570 0.039 0.000 2.582 101 I HA 0.270 4.441 4.170 0.002 0.000 0.292 101 I C -0.979 175.163 176.117 0.042 0.000 1.066 101 I CA -0.832 60.492 61.300 0.039 0.000 1.053 101 I CB 2.295 40.320 38.000 0.042 0.000 1.241 101 I HN 0.818 nan 8.210 nan 0.000 0.421 102 S N 7.402 123.125 115.700 0.038 0.000 2.557 102 S HA 0.718 5.189 4.470 0.002 0.000 0.291 102 S C -1.075 173.551 174.600 0.043 0.000 1.116 102 S CA -0.533 57.694 58.200 0.043 0.000 0.992 102 S CB 1.140 64.360 63.200 0.034 0.000 1.028 102 S HN 0.484 nan 8.310 nan 0.000 0.484 103 I N 4.086 124.686 120.570 0.051 0.000 2.406 103 I HA 0.477 4.649 4.170 0.002 0.000 0.290 103 I C 1.144 177.301 176.117 0.067 0.000 0.999 103 I CA -0.936 60.390 61.300 0.043 0.000 1.124 103 I CB 1.814 39.824 38.000 0.016 0.000 1.289 103 I HN 0.819 nan 8.210 nan 0.000 0.441 104 G N 5.226 114.071 108.800 0.076 0.000 2.516 104 G HA2 0.291 4.253 3.960 0.002 0.000 0.276 104 G HA3 0.291 4.253 3.960 0.002 0.000 0.276 104 G C -0.235 174.731 174.900 0.110 0.000 1.390 104 G CA -0.622 44.535 45.100 0.095 0.000 1.050 104 G HN 0.536 nan 8.290 nan 0.000 0.519 105 K N -0.190 120.282 120.400 0.120 0.000 2.270 105 K HA 0.179 4.501 4.320 0.002 0.000 0.276 105 K C -0.122 176.579 176.600 0.167 0.000 1.023 105 K CA 0.197 56.559 56.287 0.124 0.000 0.955 105 K CB 0.731 33.292 32.500 0.102 0.000 0.975 105 K HN 0.553 nan 8.250 nan 0.000 0.471 106 D N 0.833 121.326 120.400 0.155 0.000 2.708 106 D HA -0.180 4.461 4.640 0.002 0.000 0.236 106 D C -0.919 175.544 176.300 0.272 0.000 1.146 106 D CA 0.378 54.500 54.000 0.203 0.000 0.662 106 D CB -1.137 39.806 40.800 0.239 0.000 1.059 106 D HN 0.419 nan 8.370 nan 0.000 0.428 107 C N 0.322 119.738 119.300 0.193 0.000 2.422 107 C HA 0.704 5.166 4.460 0.002 0.000 0.364 107 C C 0.906 175.949 174.990 0.088 0.000 1.251 107 C CA -0.678 58.445 59.018 0.175 0.000 2.441 107 C CB 1.032 28.822 27.740 0.083 0.000 2.393 107 C HN 0.585 nan 8.230 nan 0.000 0.606 108 M N 2.447 122.023 119.600 -0.041 0.000 2.090 108 M HA 0.492 4.973 4.480 0.002 0.000 0.277 108 M C -1.908 174.303 176.300 -0.148 0.000 0.935 108 M CA -0.348 54.841 55.300 -0.184 0.000 0.966 108 M CB 0.461 32.764 32.600 -0.496 0.000 1.635 108 M HN 0.464 nan 8.290 nan 0.000 0.446 109 L N 4.473 125.624 121.223 -0.119 0.000 2.277 109 L HA 0.678 5.019 4.340 0.002 0.000 0.284 109 L C 0.277 177.160 176.870 0.022 0.000 1.028 109 L CA 0.037 54.817 54.840 -0.101 0.000 0.835 109 L CB 1.288 43.122 42.059 -0.374 0.000 1.215 109 L HN 0.770 nan 8.230 nan 0.000 0.425 110 A N 2.633 125.500 122.820 0.078 0.000 2.346 110 A HA 0.333 4.655 4.320 0.002 0.000 0.252 110 A C 0.136 177.791 177.584 0.118 0.000 1.089 110 A CA -0.401 51.657 52.037 0.035 0.000 0.797 110 A CB 0.017 19.065 19.000 0.080 0.000 1.047 110 A HN 0.631 nan 8.150 nan 0.000 0.494 111 H N -0.476 118.643 119.070 0.083 0.000 3.038 111 H HA 0.216 4.773 4.556 0.002 0.000 0.338 111 H C 1.534 176.826 175.328 -0.059 0.000 1.041 111 H CA 1.712 57.761 56.048 0.001 0.000 1.394 111 H CB 0.263 30.012 29.762 -0.022 0.000 1.357 111 H HN 1.376 nan 8.280 nan 0.000 0.600 112 G N 2.337 111.110 108.800 -0.045 0.000 2.141 112 G HA2 -0.250 3.711 3.960 0.002 0.000 0.242 112 G HA3 -0.250 3.711 3.960 0.002 0.000 0.242 112 G C 0.063 174.882 174.900 -0.136 0.000 0.982 112 G CA 0.234 45.258 45.100 -0.127 0.000 0.662 112 G HN 0.807 nan 8.290 nan 0.000 0.527 113 Y N -0.023 120.269 120.300 -0.014 0.000 2.480 113 Y HA 0.684 5.236 4.550 0.002 0.000 0.338 113 Y C 0.390 176.278 175.900 -0.020 0.000 1.220 113 Y CA -0.548 57.535 58.100 -0.028 0.000 1.430 113 Y CB 0.895 39.343 38.460 -0.020 0.000 1.311 113 Y HN 0.244 nan 8.280 nan 0.000 0.575 114 E N 4.203 124.485 120.200 0.136 0.000 2.260 114 E HA 0.515 4.866 4.350 0.002 0.000 0.266 114 E C -1.850 174.811 176.600 0.103 0.000 0.887 114 E CA -0.688 55.765 56.400 0.088 0.000 0.777 114 E CB 1.166 30.871 29.700 0.008 0.000 1.205 114 E HN 0.841 nan 8.360 nan 0.000 0.414 115 I N 4.960 125.605 120.570 0.125 0.000 2.499 115 I HA 0.492 4.663 4.170 0.002 0.000 0.288 115 I C -0.558 175.595 176.117 0.059 0.000 1.048 115 I CA -0.802 60.547 61.300 0.081 0.000 1.062 115 I CB 1.746 39.797 38.000 0.085 0.000 1.238 115 I HN 0.453 nan 8.210 nan 0.000 0.426 116 R N 3.868 124.386 120.500 0.031 0.000 2.626 116 R HA 0.403 4.744 4.340 0.002 0.000 0.274 116 R C -0.530 175.782 176.300 0.018 0.000 1.031 116 R CA -0.864 55.252 56.100 0.027 0.000 0.898 116 R CB 1.123 31.433 30.300 0.017 0.000 1.222 116 R HN 0.589 nan 8.270 nan 0.000 0.455 117 N N 1.007 119.721 118.700 0.023 0.000 2.322 117 N HA -0.011 4.730 4.740 0.002 0.000 0.194 117 N C -0.767 174.749 175.510 0.010 0.000 1.126 117 N CA 0.013 53.076 53.050 0.020 0.000 0.845 117 N CB 0.963 39.466 38.487 0.027 0.000 0.976 117 N HN 0.621 nan 8.380 nan 0.000 0.475 118 T N -0.911 113.641 114.554 -0.002 0.000 2.923 118 T HA 0.243 4.594 4.350 0.002 0.000 0.311 118 T C -0.846 173.837 174.700 -0.027 0.000 1.183 118 T CA -0.537 61.548 62.100 -0.025 0.000 1.020 118 T CB 1.470 70.305 68.868 -0.056 0.000 1.165 118 T HN -0.149 nan 8.240 nan 0.000 0.482 119 D N 3.029 123.408 120.400 -0.034 0.000 2.348 119 D HA 0.089 4.730 4.640 0.002 0.000 0.211 119 D C 1.310 177.594 176.300 -0.027 0.000 0.998 119 D CA 0.270 54.263 54.000 -0.011 0.000 0.873 119 D CB 0.182 40.983 40.800 0.002 0.000 0.925 119 D HN 0.522 nan 8.370 nan 0.000 0.524 120 M N -0.402 119.115 119.600 -0.138 0.000 2.949 120 M HA -0.208 4.274 4.480 0.002 0.000 0.194 120 M C -0.596 175.261 176.300 -0.738 0.000 0.618 120 M CA 1.334 56.420 55.300 -0.356 0.000 0.742 120 M CB -1.671 30.754 32.600 -0.291 0.000 2.662 120 M HN 0.242 nan 8.290 nan 0.000 0.291 121 H N -1.289 117.731 119.070 -0.083 0.000 3.046 121 H HA 0.541 5.098 4.556 0.002 0.000 0.363 121 H C -2.471 172.763 175.328 -0.157 0.000 1.203 121 H CA -1.226 54.765 56.048 -0.096 0.000 1.169 121 H CB 2.035 31.760 29.762 -0.062 0.000 1.851 121 H HN -0.033 nan 8.280 nan 0.000 0.546 122 P HA 0.357 nan 4.420 nan 0.000 0.282 122 P C -0.326 176.698 177.300 -0.460 0.000 1.249 122 P CA -0.308 62.555 63.100 -0.395 0.000 0.806 122 P CB 1.444 32.788 31.700 -0.593 0.000 0.984 123 I N 2.839 123.118 120.570 -0.484 0.000 2.436 123 I HA 0.329 4.501 4.170 0.002 0.000 0.289 123 I C -0.442 175.431 176.117 -0.407 0.000 1.010 123 I CA -0.939 60.151 61.300 -0.350 0.000 1.098 123 I CB 1.322 39.236 38.000 -0.144 0.000 1.266 123 I HN 0.284 nan 8.210 nan 0.000 0.434 124 Y N 3.198 123.490 120.300 -0.013 0.000 2.446 124 Y HA 0.395 4.946 4.550 0.002 0.000 0.338 124 Y C 0.598 176.496 175.900 -0.003 0.000 1.055 124 Y CA -0.859 57.236 58.100 -0.009 0.000 1.101 124 Y CB 1.804 40.260 38.460 -0.008 0.000 1.221 124 Y HN 0.446 nan 8.280 nan 0.000 0.460 125 S N 2.244 118.037 115.700 0.156 0.000 2.545 125 S HA 0.240 4.711 4.470 0.002 0.000 0.275 125 S C 0.761 175.410 174.600 0.081 0.000 1.299 125 S CA -0.567 57.687 58.200 0.090 0.000 1.048 125 S CB 0.309 63.548 63.200 0.064 0.000 0.938 125 S HN 0.794 nan 8.310 nan 0.000 0.496 126 L N 4.053 125.308 121.223 0.055 0.000 2.376 126 L HA 0.017 4.359 4.340 0.002 0.000 0.219 126 L C 2.280 179.164 176.870 0.023 0.000 1.133 126 L CA 0.788 55.648 54.840 0.035 0.000 0.816 126 L CB -0.326 41.748 42.059 0.025 0.000 0.933 126 L HN 0.756 nan 8.230 nan 0.000 0.449 127 E N 0.945 121.161 120.200 0.026 0.000 2.150 127 E HA -0.168 4.183 4.350 0.002 0.000 0.193 127 E C 0.811 177.421 176.600 0.018 0.000 0.985 127 E CA 1.352 57.764 56.400 0.019 0.000 0.814 127 E CB -0.010 29.701 29.700 0.018 0.000 0.752 127 E HN 0.644 nan 8.360 nan 0.000 0.466 128 N N -2.196 116.519 118.700 0.026 0.000 1.986 128 N HA 0.073 4.814 4.740 0.002 0.000 0.227 128 N C 0.926 176.450 175.510 0.022 0.000 1.387 128 N CA 0.513 53.576 53.050 0.022 0.000 0.810 128 N CB 0.554 39.057 38.487 0.028 0.000 1.140 128 N HN 0.112 nan 8.380 nan 0.000 0.504 129 G N -0.014 108.802 108.800 0.028 0.000 2.189 129 G HA2 -0.299 3.663 3.960 0.002 0.000 0.267 129 G HA3 -0.299 3.663 3.960 0.002 0.000 0.267 129 G C -0.439 174.503 174.900 0.071 0.000 0.975 129 G CA 0.549 45.650 45.100 0.003 0.000 0.644 129 G HN 0.406 nan 8.290 nan 0.000 0.537 130 E N 0.171 120.446 120.200 0.125 0.000 2.343 130 E HA 0.319 4.670 4.350 0.002 0.000 0.269 130 E C 0.764 177.520 176.600 0.260 0.000 1.047 130 E CA -0.764 55.744 56.400 0.180 0.000 0.874 130 E CB 0.985 30.758 29.700 0.121 0.000 1.033 130 E HN 0.468 nan 8.360 nan 0.000 0.409 131 R N 2.611 123.271 120.500 0.266 0.000 2.489 131 R HA 0.064 4.405 4.340 0.002 0.000 0.287 131 R C 1.078 177.390 176.300 0.020 0.000 1.053 131 R CA 0.141 56.253 56.100 0.021 0.000 1.036 131 R CB 0.065 30.241 30.300 -0.207 0.000 0.966 131 R HN 0.631 nan 8.270 nan 0.000 0.432 132 I N 1.107 121.650 120.570 -0.044 0.000 4.082 132 I HA 0.200 4.371 4.170 0.002 0.000 0.337 132 I C 0.095 176.207 176.117 -0.008 0.000 1.352 132 I CA -0.417 60.891 61.300 0.013 0.000 1.097 132 I CB 0.290 38.297 38.000 0.012 0.000 1.048 132 I HN 0.461 nan 8.210 nan 0.000 0.393 133 N N 0.628 119.271 118.700 -0.095 0.000 2.598 133 N HA 0.111 4.852 4.740 0.002 0.000 0.309 133 N C -0.420 175.039 175.510 -0.086 0.000 1.645 133 N CA -0.419 52.589 53.050 -0.071 0.000 0.936 133 N CB -0.446 37.988 38.487 -0.088 0.000 1.323 133 N HN 0.284 nan 8.380 nan 0.000 0.497 134 H N 0.227 119.275 119.070 -0.036 0.000 2.871 134 H HA 0.152 4.710 4.556 0.003 0.000 0.355 134 H C 1.036 176.351 175.328 -0.022 0.000 1.092 134 H CA 0.770 56.800 56.048 -0.031 0.000 1.420 134 H CB 0.929 30.681 29.762 -0.018 0.000 1.400 134 H HN 0.410 nan 8.280 nan 0.000 0.604 135 G N 1.825 110.685 108.800 0.101 0.000 2.554 135 G HA2 0.218 4.179 3.960 0.002 0.000 0.238 135 G HA3 0.218 4.179 3.960 0.002 0.000 0.238 135 G C -0.412 174.523 174.900 0.059 0.000 1.259 135 G CA -0.236 44.896 45.100 0.053 0.000 0.843 135 G HN 0.504 nan 8.290 nan 0.000 0.582 136 K N 0.717 121.141 120.400 0.040 0.000 2.535 136 K HA 0.184 4.505 4.320 0.002 0.000 0.251 136 K C -1.295 175.323 176.600 0.029 0.000 0.942 136 K CA -0.879 55.429 56.287 0.035 0.000 0.798 136 K CB 2.058 34.581 32.500 0.037 0.000 1.267 136 K HN 0.417 nan 8.250 nan 0.000 0.434 137 D N 1.373 121.789 120.400 0.025 0.000 2.449 137 D HA 0.035 4.676 4.640 0.002 0.000 0.236 137 D C -0.349 175.968 176.300 0.028 0.000 1.149 137 D CA 0.222 54.237 54.000 0.025 0.000 0.878 137 D CB 0.816 41.629 40.800 0.021 0.000 1.198 137 D HN -0.003 nan 8.370 nan 0.000 0.446 138 V N 3.069 123.001 119.914 0.030 0.000 2.435 138 V HA 0.412 4.533 4.120 0.002 0.000 0.290 138 V C 0.343 176.458 176.094 0.034 0.000 1.030 138 V CA -0.658 61.662 62.300 0.032 0.000 0.881 138 V CB 1.401 33.242 31.823 0.030 0.000 0.983 138 V HN 0.330 nan 8.190 nan 0.000 0.445 139 I N 5.900 126.493 120.570 0.039 0.000 2.439 139 I HA 0.466 4.637 4.170 0.002 0.000 0.283 139 I C -0.700 175.447 176.117 0.049 0.000 1.023 139 I CA -0.229 61.096 61.300 0.041 0.000 1.100 139 I CB 1.721 39.746 38.000 0.041 0.000 1.238 139 I HN 0.419 nan 8.210 nan 0.000 0.445 140 I N 5.509 126.106 120.570 0.045 0.000 2.312 140 I HA 0.356 4.527 4.170 0.002 0.000 0.290 140 I C 1.159 177.316 176.117 0.067 0.000 1.008 140 I CA -0.260 61.069 61.300 0.050 0.000 1.226 140 I CB 1.381 39.397 38.000 0.027 0.000 1.371 140 I HN 0.616 nan 8.210 nan 0.000 0.468 141 G N 5.494 114.344 108.800 0.084 0.000 2.647 141 G HA2 0.046 4.008 3.960 0.002 0.000 0.271 141 G HA3 0.046 4.008 3.960 0.002 0.000 0.271 141 G C 0.098 175.079 174.900 0.135 0.000 1.300 141 G CA -0.535 44.627 45.100 0.104 0.000 0.997 141 G HN 0.609 nan 8.290 nan 0.000 0.533 142 N N -0.517 118.280 118.700 0.161 0.000 2.508 142 N HA 0.131 4.872 4.740 0.002 0.000 0.264 142 N C 0.331 176.034 175.510 0.322 0.000 1.216 142 N CA 0.077 53.255 53.050 0.212 0.000 0.943 142 N CB 0.503 39.106 38.487 0.194 0.000 1.113 142 N HN 0.738 nan 8.380 nan 0.000 0.447 143 H N -1.246 117.955 119.070 0.218 0.000 2.748 143 H HA -0.150 4.407 4.556 0.002 0.000 0.322 143 H C -1.358 174.283 175.328 0.521 0.000 1.208 143 H CA 0.194 56.408 56.048 0.276 0.000 1.151 143 H CB -1.290 28.490 29.762 0.031 0.000 1.505 143 H HN 0.181 nan 8.280 nan 0.000 0.429 144 V N 1.496 121.638 119.914 0.380 0.000 2.483 144 V HA 0.235 4.357 4.120 0.002 0.000 0.295 144 V C 0.013 176.145 176.094 0.064 0.000 1.035 144 V CA -0.292 62.158 62.300 0.250 0.000 0.896 144 V CB 1.362 33.254 31.823 0.113 0.000 0.986 144 V HN 0.525 nan 8.190 nan 0.000 0.447 145 W N 6.946 127.933 121.300 -0.522 0.000 2.361 145 W HA 0.643 5.304 4.660 0.002 0.000 0.314 145 W C -1.672 174.547 176.519 -0.500 0.000 1.041 145 W CA -1.788 55.034 57.345 -0.872 0.000 1.241 145 W CB 1.188 29.584 29.460 -1.773 0.000 1.279 145 W HN 0.310 nan 8.180 nan 0.000 0.436 146 L N 6.704 127.911 121.223 -0.027 0.000 2.257 146 L HA 0.522 4.863 4.340 0.002 0.000 0.290 146 L C 1.244 178.029 176.870 -0.141 0.000 1.044 146 L CA -0.246 54.507 54.840 -0.144 0.000 0.810 146 L CB 0.519 42.537 42.059 -0.069 0.000 1.193 146 L HN 0.620 nan 8.230 nan 0.000 0.425 147 G N 3.814 112.377 108.800 -0.395 0.000 2.647 147 G HA2 0.106 4.067 3.960 0.002 0.000 0.271 147 G HA3 0.106 4.067 3.960 0.002 0.000 0.271 147 G C 0.193 175.026 174.900 -0.112 0.000 1.300 147 G CA -0.705 44.224 45.100 -0.285 0.000 0.997 147 G HN 0.474 nan 8.290 nan 0.000 0.533 148 R N 0.619 121.063 120.500 -0.093 0.000 2.623 148 R HA 0.007 4.349 4.340 0.002 0.000 0.271 148 R C 0.270 176.414 176.300 -0.261 0.000 1.043 148 R CA 0.042 56.078 56.100 -0.108 0.000 1.083 148 R CB -0.170 30.079 30.300 -0.086 0.000 0.974 148 R HN 0.708 nan 8.270 nan 0.000 0.436 149 N N -0.339 118.235 118.700 -0.211 0.000 2.738 149 N HA -0.175 4.567 4.740 0.002 0.000 0.249 149 N C -0.779 174.603 175.510 -0.214 0.000 1.047 149 N CA 0.596 53.478 53.050 -0.280 0.000 0.707 149 N CB -1.019 37.104 38.487 -0.608 0.000 0.937 149 N HN 0.226 nan 8.380 nan 0.000 0.545 150 V N 0.622 120.478 119.914 -0.096 0.000 2.539 150 V HA 0.387 4.508 4.120 0.002 0.000 0.292 150 V C 0.853 176.939 176.094 -0.012 0.000 1.045 150 V CA -0.071 62.194 62.300 -0.059 0.000 0.945 150 V CB 2.099 33.884 31.823 -0.063 0.000 0.993 150 V HN 0.205 nan 8.190 nan 0.000 0.464 151 T N 5.971 120.509 114.554 -0.026 0.000 2.786 151 T HA 0.560 4.911 4.350 0.002 0.000 0.283 151 T C -0.581 174.091 174.700 -0.046 0.000 0.992 151 T CA -0.247 61.835 62.100 -0.030 0.000 0.954 151 T CB 0.721 69.555 68.868 -0.057 0.000 0.934 151 T HN 0.280 nan 8.240 nan 0.000 0.440 152 I N 4.952 125.506 120.570 -0.026 0.000 2.354 152 I HA 0.405 4.576 4.170 0.002 0.000 0.286 152 I C 0.130 176.220 176.117 -0.045 0.000 1.007 152 I CA -0.585 60.699 61.300 -0.026 0.000 1.167 152 I CB 0.956 38.958 38.000 0.004 0.000 1.320 152 I HN 0.478 nan 8.210 nan 0.000 0.458 153 L N 5.153 126.323 121.223 -0.089 0.000 2.544 153 L HA 0.461 4.802 4.340 0.002 0.000 0.256 153 L C 0.880 177.737 176.870 -0.022 0.000 1.097 153 L CA -1.133 53.650 54.840 -0.094 0.000 0.812 153 L CB 0.711 42.632 42.059 -0.230 0.000 1.440 153 L HN 0.551 nan 8.230 nan 0.000 0.496 154 K N -0.077 120.322 120.400 -0.002 0.000 2.469 154 K HA 0.203 4.524 4.320 0.002 0.000 0.274 154 K C 0.736 177.358 176.600 0.036 0.000 0.983 154 K CA 0.338 56.638 56.287 0.022 0.000 0.974 154 K CB 0.167 32.684 32.500 0.027 0.000 0.913 154 K HN 0.780 nan 8.250 nan 0.000 0.493 155 G N 0.693 109.514 108.800 0.035 0.000 2.205 155 G HA2 -0.262 3.699 3.960 0.002 0.000 0.261 155 G HA3 -0.262 3.699 3.960 0.002 0.000 0.261 155 G C 0.022 174.945 174.900 0.039 0.000 0.980 155 G CA 0.115 45.236 45.100 0.036 0.000 0.632 155 G HN 0.520 nan 8.290 nan 0.000 0.533 156 V N 0.887 120.827 119.914 0.043 0.000 2.508 156 V HA 0.447 4.569 4.120 0.002 0.000 0.281 156 V C 0.868 176.999 176.094 0.062 0.000 1.041 156 V CA -0.029 62.306 62.300 0.058 0.000 1.016 156 V CB 1.310 33.172 31.823 0.065 0.000 0.984 156 V HN 0.524 nan 8.190 nan 0.000 0.478 157 C N 7.894 127.239 119.300 0.075 0.000 2.281 157 C HA 0.627 5.089 4.460 0.002 0.000 0.323 157 C C -0.157 174.907 174.990 0.124 0.000 1.270 157 C CA -0.698 58.369 59.018 0.081 0.000 1.559 157 C CB -0.951 26.828 27.740 0.065 0.000 2.239 157 C HN 0.789 nan 8.230 nan 0.000 0.488 158 I N 8.413 129.049 120.570 0.110 0.000 2.378 158 I HA 0.367 4.539 4.170 0.002 0.000 0.291 158 I C -2.017 174.163 176.117 0.104 0.000 0.992 158 I CA -1.857 59.514 61.300 0.119 0.000 1.154 158 I CB 1.713 39.758 38.000 0.076 0.000 1.315 158 I HN 0.407 nan 8.210 nan 0.000 0.448 159 P HA 0.077 nan 4.420 nan 0.000 0.273 159 P C -0.816 176.551 177.300 0.111 0.000 1.250 159 P CA -0.422 62.742 63.100 0.106 0.000 0.793 159 P CB 0.346 32.111 31.700 0.108 0.000 1.011 160 N N 1.730 120.506 118.700 0.126 0.000 2.441 160 N HA -0.040 4.702 4.740 0.002 0.000 0.251 160 N C 0.491 176.092 175.510 0.153 0.000 1.242 160 N CA 0.545 53.695 53.050 0.167 0.000 0.898 160 N CB -0.850 37.752 38.487 0.193 0.000 1.100 160 N HN 0.504 nan 8.380 nan 0.000 0.443 161 N N -0.328 118.480 118.700 0.180 0.000 2.708 161 N HA -0.179 4.563 4.740 0.002 0.000 0.255 161 N C -1.892 173.717 175.510 0.167 0.000 1.046 161 N CA 0.331 53.442 53.050 0.101 0.000 0.715 161 N CB -0.955 37.412 38.487 -0.200 0.000 0.895 161 N HN 0.247 nan 8.380 nan 0.000 0.545 162 V N 0.546 120.590 119.914 0.217 0.000 2.769 162 V HA 0.631 4.753 4.120 0.002 0.000 0.312 162 V C 0.197 176.306 176.094 0.026 0.000 1.061 162 V CA -0.874 61.479 62.300 0.088 0.000 0.931 162 V CB 2.268 34.088 31.823 -0.006 0.000 1.010 162 V HN 0.056 nan 8.190 nan 0.000 0.433 163 V N 4.359 124.207 119.914 -0.111 0.000 2.417 163 V HA 0.452 4.574 4.120 0.002 0.000 0.291 163 V C -0.257 175.612 176.094 -0.375 0.000 1.024 163 V CA -0.630 61.456 62.300 -0.356 0.000 0.861 163 V CB 1.822 33.393 31.823 -0.419 0.000 0.985 163 V HN 0.587 nan 8.190 nan 0.000 0.436 164 V N 4.282 123.941 119.914 -0.426 0.000 2.350 164 V HA 0.532 4.653 4.120 0.002 0.000 0.276 164 V C 1.038 176.892 176.094 -0.400 0.000 1.028 164 V CA -0.344 61.749 62.300 -0.344 0.000 0.860 164 V CB 1.275 32.954 31.823 -0.240 0.000 0.990 164 V HN 0.988 nan 8.190 nan 0.000 0.453 165 G N 3.874 112.482 108.800 -0.320 0.000 2.554 165 G HA2 0.286 4.247 3.960 0.002 0.000 0.238 165 G HA3 0.286 4.247 3.960 0.002 0.000 0.238 165 G C 0.463 175.240 174.900 -0.204 0.000 1.259 165 G CA 0.013 44.943 45.100 -0.283 0.000 0.843 165 G HN 0.931 nan 8.290 nan 0.000 0.582 166 S N 0.503 116.103 115.700 -0.166 0.000 2.568 166 S HA 0.137 4.608 4.470 0.002 0.000 0.282 166 S C 0.675 175.290 174.600 0.025 0.000 1.338 166 S CA 0.146 58.282 58.200 -0.107 0.000 1.045 166 S CB 0.424 63.598 63.200 -0.043 0.000 0.873 166 S HN 0.865 nan 8.310 nan 0.000 0.516 167 H N -1.571 117.465 119.070 -0.058 0.000 3.211 167 H HA -0.131 4.426 4.556 0.002 0.000 0.240 167 H C -0.151 175.156 175.328 -0.036 0.000 1.148 167 H CA 1.227 57.252 56.048 -0.037 0.000 1.160 167 H CB -2.418 27.326 29.762 -0.030 0.000 1.232 167 H HN 0.791 nan 8.280 nan 0.000 0.321 168 T N 1.487 116.052 114.554 0.020 0.000 2.907 168 T HA 0.406 4.757 4.350 0.002 0.000 0.298 168 T C 0.845 175.547 174.700 0.003 0.000 1.017 168 T CA -0.340 61.766 62.100 0.009 0.000 1.118 168 T CB 2.251 71.098 68.868 -0.035 0.000 0.948 168 T HN 0.031 nan 8.240 nan 0.000 0.531 169 V N 4.724 124.652 119.914 0.024 0.000 2.384 169 V HA 0.387 4.509 4.120 0.002 0.000 0.287 169 V C -0.087 176.021 176.094 0.022 0.000 1.020 169 V CA -0.797 61.495 62.300 -0.014 0.000 0.850 169 V CB 1.139 32.945 31.823 -0.028 0.000 0.987 169 V HN 0.683 nan 8.190 nan 0.000 0.436 170 L N 4.805 126.025 121.223 -0.005 0.000 2.282 170 L HA 0.444 4.786 4.340 0.002 0.000 0.288 170 L C -0.022 176.845 176.870 -0.005 0.000 1.033 170 L CA -0.371 54.520 54.840 0.085 0.000 0.807 170 L CB 1.338 43.474 42.059 0.129 0.000 1.209 170 L HN 0.628 nan 8.230 nan 0.000 0.423 171 Y N 1.578 121.913 120.300 0.059 0.000 2.558 171 Y HA 0.240 4.791 4.550 0.002 0.000 0.273 171 Y C 0.692 176.593 175.900 0.001 0.000 1.100 171 Y CA 0.209 58.324 58.100 0.025 0.000 1.276 171 Y CB 0.821 39.289 38.460 0.013 0.000 1.196 171 Y HN 0.424 nan 8.280 nan 0.000 0.527 172 K N -0.468 120.017 120.400 0.142 0.000 2.385 172 K HA 0.477 4.799 4.320 0.002 0.000 0.248 172 K C -0.396 176.162 176.600 -0.071 0.000 0.955 172 K CA -0.722 55.560 56.287 -0.009 0.000 0.816 172 K CB 2.259 34.684 32.500 -0.125 0.000 1.250 172 K HN -0.220 nan 8.250 nan 0.000 0.434 173 S N 0.924 116.571 115.700 -0.088 0.000 2.593 173 S HA 0.372 4.844 4.470 0.002 0.000 0.269 173 S C -0.579 173.890 174.600 -0.219 0.000 1.334 173 S CA -0.234 57.946 58.200 -0.033 0.000 1.015 173 S CB 0.169 63.367 63.200 -0.003 0.000 0.912 173 S HN 0.274 nan 8.310 nan 0.000 0.541 174 F N 0.256 120.222 119.950 0.027 0.000 2.579 174 F HA 0.473 5.001 4.527 0.002 0.000 0.324 174 F C 1.166 176.983 175.800 0.027 0.000 1.058 174 F CA -0.750 57.265 58.000 0.025 0.000 0.944 174 F CB 1.752 40.765 39.000 0.022 0.000 1.245 174 F HN 0.463 nan 8.300 nan 0.000 0.477 175 K N -0.350 120.176 120.400 0.211 0.000 2.399 175 K HA 0.071 4.392 4.320 0.002 0.000 0.196 175 K C -0.228 176.449 176.600 0.128 0.000 1.103 175 K CA 0.059 56.423 56.287 0.130 0.000 0.986 175 K CB 0.560 33.106 32.500 0.078 0.000 0.952 175 K HN 0.466 nan 8.250 nan 0.000 0.541 176 E N 3.234 123.526 120.200 0.154 0.000 2.180 176 E HA 0.076 4.428 4.350 0.002 0.000 0.283 176 E C -2.411 174.241 176.600 0.087 0.000 1.061 176 E CA -2.531 53.934 56.400 0.109 0.000 0.861 176 E CB 0.728 30.493 29.700 0.108 0.000 1.056 176 E HN -0.086 nan 8.360 nan 0.000 0.407 177 P HA 0.164 nan 4.420 nan 0.000 0.276 177 P C -0.878 176.456 177.300 0.057 0.000 1.261 177 P CA -0.315 62.831 63.100 0.076 0.000 0.800 177 P CB 0.488 32.242 31.700 0.090 0.000 1.066 178 N N -2.856 115.874 118.700 0.050 0.000 2.783 178 N HA -0.126 4.616 4.740 0.002 0.000 0.247 178 N C -0.032 175.493 175.510 0.025 0.000 1.089 178 N CA 0.958 54.028 53.050 0.033 0.000 0.690 178 N CB -2.428 36.085 38.487 0.043 0.000 0.991 178 N HN 0.777 nan 8.380 nan 0.000 0.552 179 C N -3.638 115.668 119.300 0.009 0.000 3.236 179 C HA 0.841 5.302 4.460 0.002 0.000 0.312 179 C C 0.265 175.212 174.990 -0.070 0.000 1.374 179 C CA -0.931 58.072 59.018 -0.026 0.000 1.455 179 C CB 1.812 29.528 27.740 -0.040 0.000 1.834 179 C HN 0.056 nan 8.230 nan 0.000 0.460 180 V N 1.783 121.638 119.914 -0.098 0.000 2.427 180 V HA 0.547 4.668 4.120 0.002 0.000 0.286 180 V C -0.106 175.867 176.094 -0.202 0.000 1.034 180 V CA -0.182 62.024 62.300 -0.156 0.000 0.893 180 V CB 1.305 33.046 31.823 -0.135 0.000 0.982 180 V HN 0.780 nan 8.190 nan 0.000 0.452 181 I N 3.772 124.179 120.570 -0.271 0.000 2.465 181 I HA 0.843 5.014 4.170 0.002 0.000 0.291 181 I C 0.114 176.097 176.117 -0.223 0.000 1.014 181 I CA -0.195 60.909 61.300 -0.327 0.000 1.093 181 I CB 1.835 39.489 38.000 -0.577 0.000 1.267 181 I HN 0.810 nan 8.210 nan 0.000 0.431 182 A N 4.160 126.897 122.820 -0.138 0.000 2.581 182 A HA 0.951 5.272 4.320 0.002 0.000 0.290 182 A C -0.323 177.247 177.584 -0.022 0.000 1.119 182 A CA -0.159 51.828 52.037 -0.084 0.000 0.670 182 A CB 1.151 20.094 19.000 -0.094 0.000 1.280 182 A HN 1.306 nan 8.150 nan 0.000 0.425 183 G N -1.027 107.769 108.800 -0.007 0.000 2.756 183 G HA2 0.418 4.379 3.960 0.002 0.000 0.678 183 G HA3 0.418 4.379 3.960 0.002 0.000 0.678 183 G C -0.109 174.816 174.900 0.043 0.000 1.349 183 G CA 0.365 45.474 45.100 0.015 0.000 0.847 183 G HN 2.218 nan 8.290 nan 0.000 0.548 184 S N 0.652 116.379 115.700 0.044 0.000 2.561 184 S HA 0.782 5.253 4.470 0.002 0.000 0.303 184 S C -1.425 173.205 174.600 0.049 0.000 1.110 184 S CA -0.297 57.940 58.200 0.062 0.000 1.034 184 S CB 1.031 64.269 63.200 0.064 0.000 1.010 184 S HN 0.848 nan 8.310 nan 0.000 0.482 185 P HA 0.447 nan 4.420 nan 0.000 0.274 185 P C -0.898 176.470 177.300 0.114 0.000 1.260 185 P CA -0.659 62.493 63.100 0.087 0.000 0.793 185 P CB 0.170 31.909 31.700 0.065 0.000 1.048 186 A N 0.978 123.900 122.820 0.171 0.000 2.454 186 A HA 0.460 4.782 4.320 0.002 0.000 0.260 186 A C 0.320 178.106 177.584 0.337 0.000 1.106 186 A CA 0.031 52.202 52.037 0.224 0.000 0.780 186 A CB -0.586 18.597 19.000 0.304 0.000 1.044 186 A HN 0.620 nan 8.150 nan 0.000 0.498 187 K N 2.111 122.637 120.400 0.210 0.000 2.536 187 K HA 0.674 4.995 4.320 0.002 0.000 0.269 187 K C -1.242 175.388 176.600 0.049 0.000 0.965 187 K CA -0.896 55.532 56.287 0.235 0.000 0.860 187 K CB 1.185 33.771 32.500 0.144 0.000 1.423 187 K HN 0.386 nan 8.250 nan 0.000 0.438 188 I N 2.146 122.762 120.570 0.077 0.000 2.598 188 I HA -0.060 4.111 4.170 0.002 0.000 0.284 188 I C 0.609 176.716 176.117 -0.017 0.000 1.140 188 I CA -0.141 61.139 61.300 -0.033 0.000 1.420 188 I CB 1.180 39.197 38.000 0.028 0.000 1.387 188 I HN 0.508 nan 8.210 nan 0.000 0.553 189 V N 5.788 125.671 119.914 -0.052 0.000 3.604 189 V HA 0.215 4.336 4.120 0.002 0.000 0.277 189 V C -0.015 176.059 176.094 -0.033 0.000 1.399 189 V CA 0.496 62.774 62.300 -0.037 0.000 1.034 189 V CB 0.218 32.009 31.823 -0.054 0.000 0.824 189 V HN 0.795 nan 8.190 nan 0.000 0.439 190 K N 0.904 121.281 120.400 -0.039 0.000 2.575 190 K HA 0.427 4.748 4.320 0.002 0.000 0.255 190 K C -1.004 175.585 176.600 -0.018 0.000 0.953 190 K CA -0.239 56.033 56.287 -0.025 0.000 0.840 190 K CB 1.690 34.172 32.500 -0.031 0.000 1.303 190 K HN 0.238 nan 8.250 nan 0.000 0.438 191 E N 1.896 122.095 120.200 -0.001 0.000 2.232 191 E HA 0.405 4.756 4.350 0.002 0.000 0.264 191 E C -0.703 175.906 176.600 0.015 0.000 0.973 191 E CA -1.004 55.401 56.400 0.008 0.000 0.849 191 E CB 0.878 30.589 29.700 0.018 0.000 1.198 191 E HN 0.673 nan 8.360 nan 0.000 0.407 192 N N 0.380 119.094 118.700 0.023 0.000 2.726 192 N HA -0.171 4.570 4.740 0.002 0.000 0.253 192 N C -1.504 174.021 175.510 0.025 0.000 1.059 192 N CA 0.664 53.731 53.050 0.028 0.000 0.701 192 N CB -1.307 37.197 38.487 0.029 0.000 0.899 192 N HN 0.428 nan 8.380 nan 0.000 0.548 193 I N -4.141 116.444 120.570 0.025 0.000 3.206 193 I HA 0.925 5.096 4.170 0.002 0.000 0.313 193 I C -0.468 175.658 176.117 0.016 0.000 1.103 193 I CA -1.265 60.052 61.300 0.028 0.000 0.985 193 I CB 2.236 40.261 38.000 0.042 0.000 1.240 193 I HN -0.161 nan 8.210 nan 0.000 0.464 194 V N 3.525 123.448 119.914 0.015 0.000 2.851 194 V HA 0.593 4.715 4.120 0.002 0.000 0.307 194 V C -1.602 174.525 176.094 0.056 0.000 1.129 194 V CA -0.326 61.934 62.300 -0.067 0.000 0.932 194 V CB 1.886 33.615 31.823 -0.158 0.000 1.024 194 V HN 1.019 nan 8.190 nan 0.000 0.426 195 W N 4.962 126.281 121.300 0.033 0.000 2.497 195 W HA 0.928 5.589 4.660 0.003 0.000 0.359 195 W C -0.265 176.310 176.519 0.093 0.000 1.131 195 W CA -0.516 56.887 57.345 0.096 0.000 1.280 195 W CB 1.490 31.085 29.460 0.225 0.000 1.319 195 W HN 0.912 nan 8.180 nan 0.000 0.626 196 G N 0.566 109.554 108.800 0.313 0.000 2.733 196 G HA2 0.414 4.375 3.960 0.002 0.000 0.288 196 G HA3 0.414 4.375 3.960 0.002 0.000 0.288 196 G C 0.050 175.067 174.900 0.195 0.000 1.373 196 G CA -0.964 44.206 45.100 0.116 0.000 0.895 196 G HN 0.534 nan 8.290 nan 0.000 0.479 197 R N -0.731 119.815 120.500 0.077 0.000 2.112 197 R HA 0.125 4.466 4.340 0.002 0.000 0.216 197 R C 0.133 176.373 176.300 -0.100 0.000 1.080 197 R CA 0.595 56.691 56.100 -0.006 0.000 0.996 197 R CB 0.075 30.390 30.300 0.024 0.000 0.902 197 R HN 0.186 nan 8.270 nan 0.000 0.449 198 K N 1.401 121.709 120.400 -0.153 0.000 2.244 198 K HA 0.212 4.534 4.320 0.002 0.000 0.260 198 K C 0.647 177.015 176.600 -0.386 0.000 0.951 198 K CA -0.239 55.834 56.287 -0.357 0.000 0.826 198 K CB 1.874 33.860 32.500 -0.857 0.000 1.108 198 K HN 0.079 nan 8.250 nan 0.000 0.433 199 M N 0.787 120.237 119.600 -0.251 0.000 2.561 199 M HA 0.073 4.554 4.480 0.002 0.000 0.238 199 M C 0.334 176.540 176.300 -0.156 0.000 1.131 199 M CA 0.428 55.644 55.300 -0.140 0.000 1.046 199 M CB -0.619 31.966 32.600 -0.024 0.000 1.532 199 M HN 0.448 nan 8.290 nan 0.000 0.497 200 Y N -0.148 120.020 120.300 -0.219 0.000 3.040 200 Y HA 0.487 5.039 4.550 0.002 0.000 0.392 200 Y C -0.934 174.756 175.900 -0.350 0.000 1.105 200 Y CA -0.579 57.377 58.100 -0.241 0.000 1.950 200 Y CB -1.408 36.915 38.460 -0.229 0.000 2.014 200 Y HN 0.226 nan 8.280 nan 0.000 0.433 201 H N -0.299 118.763 119.070 -0.013 0.000 3.239 201 H HA 0.191 4.749 4.556 0.002 0.000 0.320 201 H C 0.678 176.018 175.328 0.021 0.000 1.074 201 H CA -0.284 55.766 56.048 0.003 0.000 1.553 201 H CB 1.484 31.199 29.762 -0.079 0.000 1.752 201 H HN 0.445 nan 8.280 nan 0.000 0.513 202 S N 1.672 117.472 115.700 0.166 0.000 2.374 202 S HA -0.177 4.295 4.470 0.002 0.000 0.227 202 S C 1.243 175.898 174.600 0.091 0.000 1.037 202 S CA 1.625 59.890 58.200 0.108 0.000 1.024 202 S CB -0.167 63.089 63.200 0.094 0.000 0.861 202 S HN 0.700 nan 8.310 nan 0.000 0.456 203 T N -1.767 112.844 114.554 0.095 0.000 2.888 203 T HA 0.602 4.953 4.350 0.002 0.000 0.288 203 T C 0.976 175.651 174.700 -0.042 0.000 1.063 203 T CA -0.493 61.634 62.100 0.045 0.000 1.010 203 T CB 1.427 70.373 68.868 0.130 0.000 1.214 203 T HN 0.258 nan 8.240 nan 0.000 0.533 204 M N -0.400 119.068 119.600 -0.219 0.000 2.476 204 M HA 0.141 4.623 4.480 0.002 0.000 0.262 204 M C 0.916 177.034 176.300 -0.304 0.000 1.079 204 M CA 1.067 56.192 55.300 -0.292 0.000 1.104 204 M CB -0.878 31.492 32.600 -0.382 0.000 1.409 204 M HN 0.659 nan 8.290 nan 0.000 0.467 205 Y N 1.356 121.595 120.300 -0.103 0.000 2.583 205 Y HA 0.003 4.554 4.550 0.002 0.000 0.293 205 Y C 1.444 177.317 175.900 -0.044 0.000 1.157 205 Y CA 0.432 58.495 58.100 -0.062 0.000 1.315 205 Y CB -0.357 38.034 38.460 -0.114 0.000 1.021 205 Y HN 0.377 nan 8.280 nan 0.000 0.536 206 D N -0.627 119.762 120.400 -0.018 0.000 2.349 206 D HA -0.048 4.594 4.640 0.002 0.000 0.214 206 D C -0.085 175.919 176.300 -0.494 0.000 1.063 206 D CA 0.564 54.481 54.000 -0.139 0.000 0.847 206 D CB 0.231 41.005 40.800 -0.043 0.000 0.933 206 D HN 0.234 nan 8.370 nan 0.000 0.513 207 D N 1.171 121.304 120.400 -0.446 0.000 2.454 207 D HA 0.102 4.743 4.640 0.002 0.000 0.225 207 D C -1.504 174.706 176.300 -0.150 0.000 1.081 207 D CA -2.146 51.590 54.000 -0.440 0.000 0.864 207 D CB 2.213 42.819 40.800 -0.323 0.000 1.040 207 D HN -0.100 nan 8.370 nan 0.000 0.517 208 P HA -0.155 nan 4.420 nan 0.000 0.218 208 P C 1.198 178.449 177.300 -0.082 0.000 1.148 208 P CA 1.183 64.250 63.100 -0.056 0.000 0.822 208 P CB -0.074 31.609 31.700 -0.029 0.000 0.784 209 T N -2.833 111.675 114.554 -0.078 0.000 3.007 209 T HA -0.022 4.330 4.350 0.002 0.000 0.270 209 T C 1.782 176.401 174.700 -0.135 0.000 1.107 209 T CA 0.690 62.732 62.100 -0.096 0.000 1.118 209 T CB -0.972 67.860 68.868 -0.059 0.000 0.889 209 T HN 0.098 nan 8.240 nan 0.000 0.506 210 L N 0.396 121.564 121.223 -0.093 0.000 2.585 210 L HA 0.275 4.616 4.340 0.002 0.000 0.226 210 L C 2.201 178.972 176.870 -0.164 0.000 1.113 210 L CA 0.038 54.877 54.840 -0.002 0.000 0.876 210 L CB -0.509 41.581 42.059 0.052 0.000 1.072 210 L HN 0.322 nan 8.230 nan 0.000 0.468 211 N N 1.202 119.690 118.700 -0.352 0.000 2.094 211 N HA -0.257 4.484 4.740 0.002 0.000 0.191 211 N C 1.425 176.438 175.510 -0.829 0.000 1.023 211 N CA 1.521 54.096 53.050 -0.790 0.000 0.857 211 N CB -0.108 38.122 38.487 -0.428 0.000 1.013 211 N HN 0.523 nan 8.380 nan 0.000 0.426 212 E N 0.689 120.487 120.200 -0.670 0.000 2.515 212 E HA -0.139 4.213 4.350 0.002 0.000 0.201 212 E C 0.277 176.400 176.600 -0.795 0.000 1.071 212 E CA 0.678 56.651 56.400 -0.713 0.000 0.880 212 E CB -0.310 28.935 29.700 -0.759 0.000 0.828 212 E HN 0.500 nan 8.360 nan 0.000 0.540 213 F N -0.014 119.734 119.950 -0.337 0.000 2.654 213 F HA 0.236 4.764 4.527 0.002 0.000 0.303 213 F C -0.074 175.703 175.800 -0.039 0.000 1.099 213 F CA -0.887 57.008 58.000 -0.175 0.000 1.270 213 F CB 0.394 39.297 39.000 -0.161 0.000 1.024 213 F HN 0.066 nan 8.300 nan 0.000 0.548 214 Y N 0.000 120.317 120.300 0.028 0.000 2.660 214 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 214 Y CA 0.000 58.121 58.100 0.035 0.000 1.940 214 Y CB 0.000 38.478 38.460 0.030 0.000 1.050 214 Y HN 0.000 nan 8.280 nan 0.000 0.758