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 2oh5_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADVAGTSNRD FRGREQRLFN SEQYNYNNSL NGEVSVWVYA YYSDGSVLVI DATA SEQUENCE NKNSQYKVGI SETFKALKEY RKGQHNDSYD EYEVNQSIYY PNGGDARKFH DATA SEQUENCE SNAKPRAIQI IFSPSVNVRT IKMAKGNAVS VPDEYLQRSH PWEATGIKYR DATA SEQUENCE KIKRDGEIVG YSHYFELPHE YNSISLAVSG VHKNPSSYNV GSAHNVMDVF DATA SEQUENCE QSCDLALRFC NRYWAELELV NHYISPNAYP YLDINNHSYG VALSNRQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.010 0.000 1.274 2 A CA 0.000 52.052 52.037 0.024 0.000 0.836 2 A CB 0.000 19.020 19.000 0.033 0.000 0.831 3 D N 0.428 120.830 120.400 0.003 0.000 2.419 3 D HA 0.345 4.986 4.640 0.001 0.000 0.236 3 D C 0.459 176.747 176.300 -0.020 0.000 1.165 3 D CA 0.390 54.379 54.000 -0.018 0.000 0.882 3 D CB 0.677 41.450 40.800 -0.045 0.000 1.201 3 D HN 0.360 nan 8.370 nan 0.000 0.443 4 V N 1.535 121.436 119.914 -0.023 0.000 2.614 4 V HA 0.305 4.426 4.120 0.001 0.000 0.291 4 V C 0.810 176.885 176.094 -0.032 0.000 1.049 4 V CA -0.825 61.462 62.300 -0.022 0.000 1.038 4 V CB 0.921 32.733 31.823 -0.019 0.000 0.980 4 V HN 0.699 nan 8.190 nan 0.000 0.481 5 A N 3.982 126.786 122.820 -0.027 0.000 2.587 5 A HA 0.437 4.758 4.320 0.001 0.000 0.233 5 A C 1.538 179.101 177.584 -0.034 0.000 1.049 5 A CA 0.578 52.596 52.037 -0.032 0.000 0.754 5 A CB -0.603 18.384 19.000 -0.022 0.000 0.977 5 A HN 2.329 nan 8.150 nan 0.000 0.509 6 G N 1.142 109.917 108.800 -0.042 0.000 2.179 6 G HA2 -0.186 3.774 3.960 0.001 0.000 0.257 6 G HA3 -0.186 3.774 3.960 0.001 0.000 0.257 6 G C 0.637 175.514 174.900 -0.038 0.000 1.010 6 G CA 1.415 46.493 45.100 -0.037 0.000 0.736 6 G HN 2.323 nan 8.290 nan 0.000 0.513 7 T N -4.030 110.496 114.554 -0.046 0.000 3.080 7 T HA 0.608 4.959 4.350 0.001 0.000 0.280 7 T C 0.643 175.312 174.700 -0.050 0.000 0.926 7 T CA 1.316 63.392 62.100 -0.041 0.000 0.883 7 T CB 0.582 69.429 68.868 -0.034 0.000 1.194 7 T HN 1.924 nan 8.240 nan 0.000 0.541 8 S N 1.333 116.990 115.700 -0.071 0.000 2.643 8 S HA 0.414 4.885 4.470 0.001 0.000 0.270 8 S C -0.128 174.399 174.600 -0.123 0.000 1.166 8 S CA -0.274 57.876 58.200 -0.084 0.000 0.815 8 S CB 0.892 64.040 63.200 -0.085 0.000 1.139 8 S HN 0.143 nan 8.310 nan 0.000 0.472 9 N N 0.436 119.061 118.700 -0.124 0.000 2.571 9 N HA 0.013 4.753 4.740 0.001 0.000 0.189 9 N C 0.654 175.970 175.510 -0.323 0.000 1.154 9 N CA 0.110 53.065 53.050 -0.157 0.000 0.907 9 N CB -0.332 38.101 38.487 -0.090 0.000 0.977 9 N HN 0.515 nan 8.380 nan 0.000 0.449 10 R N -0.058 120.198 120.500 -0.406 0.000 2.466 10 R HA 0.091 4.432 4.340 0.001 0.000 0.279 10 R C -0.457 175.350 176.300 -0.822 0.000 0.976 10 R CA -0.180 55.430 56.100 -0.816 0.000 1.081 10 R CB -0.115 29.950 30.300 -0.392 0.000 1.215 10 R HN 0.209 nan 8.270 nan 0.000 0.546 11 D N 0.729 120.835 120.400 -0.490 0.000 2.498 11 D HA -0.003 4.638 4.640 0.001 0.000 0.229 11 D C 0.563 176.708 176.300 -0.257 0.000 1.188 11 D CA -0.169 53.661 54.000 -0.282 0.000 1.028 11 D CB -0.108 40.604 40.800 -0.146 0.000 1.087 11 D HN -0.021 nan 8.370 nan 0.000 0.510 12 F N 1.472 121.422 119.950 -0.001 0.000 2.186 12 F HA -0.003 4.524 4.527 0.001 0.000 0.299 12 F C 2.553 178.352 175.800 -0.002 0.000 1.090 12 F CA 0.465 58.465 58.000 0.001 0.000 1.307 12 F CB -0.362 38.638 39.000 -0.000 0.000 1.019 12 F HN 0.284 nan 8.300 nan 0.000 0.489 13 R N 0.595 121.179 120.500 0.140 0.000 2.103 13 R HA -0.146 4.195 4.340 0.001 0.000 0.242 13 R C 2.453 178.778 176.300 0.042 0.000 1.142 13 R CA 1.655 57.796 56.100 0.068 0.000 0.960 13 R CB -0.911 29.410 30.300 0.035 0.000 0.858 13 R HN 0.378 nan 8.270 nan 0.000 0.439 14 G N 0.276 109.089 108.800 0.022 0.000 2.402 14 G HA2 -0.210 3.751 3.960 0.001 0.000 0.216 14 G HA3 -0.210 3.751 3.960 0.001 0.000 0.216 14 G C 1.366 176.286 174.900 0.033 0.000 1.162 14 G CA 0.316 45.423 45.100 0.012 0.000 0.777 14 G HN 0.269 nan 8.290 nan 0.000 0.539 15 R N 0.281 120.809 120.500 0.047 0.000 2.092 15 R HA -0.009 4.331 4.340 0.001 0.000 0.231 15 R C 2.378 178.738 176.300 0.100 0.000 1.119 15 R CA 1.037 57.181 56.100 0.074 0.000 0.970 15 R CB -0.240 30.122 30.300 0.103 0.000 0.864 15 R HN 0.319 nan 8.270 nan 0.000 0.440 16 E N 0.829 121.096 120.200 0.112 0.000 2.106 16 E HA -0.217 4.134 4.350 0.001 0.000 0.192 16 E C 1.965 178.633 176.600 0.113 0.000 0.984 16 E CA 1.065 57.528 56.400 0.105 0.000 0.806 16 E CB -0.010 29.737 29.700 0.078 0.000 0.750 16 E HN 0.238 nan 8.360 nan 0.000 0.458 17 Q N 1.365 121.214 119.800 0.082 0.000 2.084 17 Q HA -0.125 4.216 4.340 0.001 0.000 0.202 17 Q C 2.135 178.225 176.000 0.150 0.000 0.978 17 Q CA 1.606 57.467 55.803 0.096 0.000 0.844 17 Q CB -0.153 28.614 28.738 0.048 0.000 0.898 17 Q HN 0.088 nan 8.270 nan 0.000 0.426 18 R N -0.570 119.992 120.500 0.104 0.000 2.075 18 R HA -0.058 4.282 4.340 0.001 0.000 0.232 18 R C 2.232 178.595 176.300 0.104 0.000 1.126 18 R CA 1.309 57.462 56.100 0.088 0.000 0.963 18 R CB -0.249 30.084 30.300 0.055 0.000 0.858 18 R HN 0.367 nan 8.270 nan 0.000 0.435 19 L N -0.237 121.057 121.223 0.119 0.000 2.046 19 L HA -0.188 4.152 4.340 0.001 0.000 0.208 19 L C 2.311 179.268 176.870 0.145 0.000 1.077 19 L CA 1.120 56.031 54.840 0.118 0.000 0.747 19 L CB -0.511 41.617 42.059 0.115 0.000 0.896 19 L HN 0.214 nan 8.230 nan 0.000 0.432 20 F N 1.496 121.467 119.950 0.035 0.000 2.126 20 F HA -0.258 4.269 4.527 0.001 0.000 0.299 20 F C 2.378 178.204 175.800 0.043 0.000 1.096 20 F CA 1.745 59.763 58.000 0.030 0.000 1.255 20 F CB -0.251 38.761 39.000 0.021 0.000 0.997 20 F HN 0.132 nan 8.300 nan 0.000 0.479 21 N N 0.031 118.783 118.700 0.087 0.000 2.106 21 N HA -0.133 4.608 4.740 0.001 0.000 0.188 21 N C 2.043 177.557 175.510 0.005 0.000 1.029 21 N CA 1.618 54.668 53.050 0.000 0.000 0.848 21 N CB -0.787 37.747 38.487 0.079 0.000 1.007 21 N HN 0.239 nan 8.380 nan 0.000 0.423 22 S N 1.266 116.992 115.700 0.043 0.000 2.382 22 S HA -0.099 4.372 4.470 0.001 0.000 0.228 22 S C 1.765 176.417 174.600 0.087 0.000 1.027 22 S CA 0.950 59.194 58.200 0.073 0.000 0.991 22 S CB -0.200 63.038 63.200 0.064 0.000 0.823 22 S HN 0.413 nan 8.310 nan 0.000 0.469 23 E N 1.198 121.419 120.200 0.034 0.000 2.085 23 E HA -0.196 4.155 4.350 0.001 0.000 0.194 23 E C 2.399 179.012 176.600 0.023 0.000 0.994 23 E CA 1.182 57.597 56.400 0.025 0.000 0.801 23 E CB -0.149 29.538 29.700 -0.021 0.000 0.743 23 E HN 0.577 nan 8.360 nan 0.000 0.453 24 Q N -0.311 119.447 119.800 -0.070 0.000 2.020 24 Q HA -0.214 4.126 4.340 0.001 0.000 0.202 24 Q C 2.038 178.096 176.000 0.096 0.000 0.982 24 Q CA 1.483 57.264 55.803 -0.037 0.000 0.838 24 Q CB -0.346 28.299 28.738 -0.155 0.000 0.899 24 Q HN 0.332 nan 8.270 nan 0.000 0.423 25 Y N 2.132 122.435 120.300 0.005 0.000 2.081 25 Y HA -0.283 4.268 4.550 0.001 0.000 0.280 25 Y C 1.949 177.879 175.900 0.051 0.000 1.163 25 Y CA 1.722 59.840 58.100 0.030 0.000 1.135 25 Y CB -0.209 38.262 38.460 0.019 0.000 0.970 25 Y HN 0.147 nan 8.280 nan 0.000 0.498 26 N N -1.360 117.425 118.700 0.142 0.000 2.216 26 N HA -0.212 4.529 4.740 0.001 0.000 0.183 26 N C 1.776 177.312 175.510 0.044 0.000 1.017 26 N CA 1.273 54.366 53.050 0.072 0.000 0.861 26 N CB -0.724 37.834 38.487 0.118 0.000 0.986 26 N HN 0.427 nan 8.380 nan 0.000 0.428 27 Y N 2.624 122.911 120.300 -0.022 0.000 2.128 27 Y HA -0.228 4.323 4.550 0.001 0.000 0.284 27 Y C 2.322 178.208 175.900 -0.023 0.000 1.154 27 Y CA 1.608 59.691 58.100 -0.028 0.000 1.149 27 Y CB -0.506 37.931 38.460 -0.039 0.000 0.976 27 Y HN 0.022 nan 8.280 nan 0.000 0.505 28 N N 0.534 119.250 118.700 0.027 0.000 2.149 28 N HA -0.203 4.538 4.740 0.001 0.000 0.188 28 N C 1.113 176.607 175.510 -0.026 0.000 1.019 28 N CA 1.741 54.780 53.050 -0.019 0.000 0.857 28 N CB -0.492 37.971 38.487 -0.040 0.000 0.997 28 N HN 0.389 nan 8.380 nan 0.000 0.426 29 N N -0.124 118.509 118.700 -0.111 0.000 2.463 29 N HA -0.033 4.707 4.740 0.001 0.000 0.181 29 N C 0.212 175.779 175.510 0.095 0.000 1.078 29 N CA 0.154 53.164 53.050 -0.066 0.000 0.902 29 N CB -0.205 38.188 38.487 -0.157 0.000 0.970 29 N HN 0.323 nan 8.380 nan 0.000 0.451 30 S N -0.148 115.511 115.700 -0.068 0.000 2.600 30 S HA 0.168 4.639 4.470 0.001 0.000 0.265 30 S C 1.438 175.878 174.600 -0.267 0.000 1.325 30 S CA -0.511 57.596 58.200 -0.155 0.000 1.002 30 S CB 0.745 63.761 63.200 -0.306 0.000 0.921 30 S HN 0.131 nan 8.310 nan 0.000 0.554 31 L N 1.122 122.180 121.223 -0.275 0.000 2.465 31 L HA -0.015 4.325 4.340 0.001 0.000 0.224 31 L C 1.746 178.335 176.870 -0.468 0.000 1.145 31 L CA 0.773 55.385 54.840 -0.381 0.000 0.834 31 L CB -0.921 41.066 42.059 -0.120 0.000 0.944 31 L HN 0.711 nan 8.230 nan 0.000 0.451 32 N N -0.227 118.204 118.700 -0.449 0.000 2.494 32 N HA -0.005 4.735 4.740 0.001 0.000 0.182 32 N C 0.949 176.122 175.510 -0.561 0.000 1.076 32 N CA 0.356 53.135 53.050 -0.452 0.000 0.908 32 N CB 0.145 38.395 38.487 -0.395 0.000 0.967 32 N HN 0.271 nan 8.380 nan 0.000 0.449 33 G N -0.125 108.299 108.800 -0.625 0.000 2.502 33 G HA2 0.214 4.174 3.960 0.001 0.000 0.305 33 G HA3 0.214 4.174 3.960 0.001 0.000 0.305 33 G C -0.233 174.546 174.900 -0.202 0.000 1.190 33 G CA -0.534 44.330 45.100 -0.393 0.000 0.933 33 G HN -0.026 nan 8.290 nan 0.000 0.503 34 E N -1.006 119.179 120.200 -0.025 0.000 2.383 34 E HA 0.246 4.597 4.350 0.001 0.000 0.264 34 E C -0.543 176.142 176.600 0.141 0.000 1.050 34 E CA -0.206 56.205 56.400 0.018 0.000 0.896 34 E CB 2.176 31.894 29.700 0.031 0.000 0.982 34 E HN 0.152 nan 8.360 nan 0.000 0.424 35 V N 1.568 121.549 119.914 0.112 0.000 2.604 35 V HA 0.428 4.548 4.120 0.001 0.000 0.305 35 V C -1.004 175.086 176.094 -0.006 0.000 1.043 35 V CA -0.280 62.075 62.300 0.091 0.000 0.888 35 V CB 2.072 33.972 31.823 0.129 0.000 0.995 35 V HN 0.645 nan 8.190 nan 0.000 0.429 36 S N 4.314 119.984 115.700 -0.050 0.000 2.536 36 S HA 0.763 5.233 4.470 0.001 0.000 0.287 36 S C -1.038 173.317 174.600 -0.407 0.000 1.101 36 S CA -0.519 57.466 58.200 -0.359 0.000 0.950 36 S CB 1.876 64.681 63.200 -0.658 0.000 1.056 36 S HN 0.895 nan 8.310 nan 0.000 0.481 37 V N 3.148 122.681 119.914 -0.634 0.000 2.823 37 V HA 0.710 4.831 4.120 0.001 0.000 0.312 37 V C -1.783 173.930 176.094 -0.634 0.000 1.072 37 V CA -0.575 61.342 62.300 -0.638 0.000 0.937 37 V CB 1.582 33.007 31.823 -0.663 0.000 1.013 37 V HN 0.928 nan 8.190 nan 0.000 0.430 38 W N 4.606 125.720 121.300 -0.312 0.000 2.739 38 W HA 0.649 5.310 4.660 0.001 0.000 0.331 38 W C -1.233 175.081 176.519 -0.342 0.000 1.049 38 W CA -0.692 56.458 57.345 -0.327 0.000 1.234 38 W CB 2.204 31.482 29.460 -0.304 0.000 1.404 38 W HN 0.356 nan 8.180 nan 0.000 0.477 39 V N 3.785 123.586 119.914 -0.189 0.000 2.384 39 V HA 0.309 4.430 4.120 0.001 0.000 0.287 39 V C -1.022 174.881 176.094 -0.319 0.000 1.020 39 V CA -0.728 61.485 62.300 -0.144 0.000 0.850 39 V CB 1.077 32.859 31.823 -0.067 0.000 0.987 39 V HN 0.291 nan 8.190 nan 0.000 0.436 40 Y N 2.883 123.185 120.300 0.003 0.000 2.331 40 Y HA 0.711 5.262 4.550 0.001 0.000 0.338 40 Y C 0.449 176.149 175.900 -0.333 0.000 0.976 40 Y CA -0.616 57.368 58.100 -0.194 0.000 1.137 40 Y CB 1.827 40.172 38.460 -0.191 0.000 1.172 40 Y HN 0.670 nan 8.280 nan 0.000 0.478 41 A N 4.214 126.839 122.820 -0.324 0.000 2.273 41 A HA 0.643 4.964 4.320 0.001 0.000 0.315 41 A C -1.645 175.488 177.584 -0.751 0.000 1.256 41 A CA -0.622 51.181 52.037 -0.390 0.000 0.851 41 A CB -0.055 18.774 19.000 -0.285 0.000 1.172 41 A HN 0.721 nan 8.150 nan 0.000 0.508 42 Y N 1.746 121.827 120.300 -0.365 0.000 2.326 42 Y HA 0.489 5.040 4.550 0.001 0.000 0.337 42 Y C -0.362 175.334 175.900 -0.339 0.000 1.023 42 Y CA 0.161 58.084 58.100 -0.296 0.000 1.143 42 Y CB 0.871 39.301 38.460 -0.051 0.000 1.183 42 Y HN 0.632 nan 8.280 nan 0.000 0.485 43 Y N -0.395 120.018 120.300 0.189 0.000 2.496 43 Y HA 0.204 4.755 4.550 0.001 0.000 0.331 43 Y C 1.447 177.421 175.900 0.124 0.000 1.140 43 Y CA -1.285 56.890 58.100 0.125 0.000 1.166 43 Y CB 1.457 39.961 38.460 0.074 0.000 1.249 43 Y HN 0.631 nan 8.280 nan 0.000 0.479 44 S N -0.764 115.105 115.700 0.280 0.000 2.419 44 S HA -0.201 4.270 4.470 0.001 0.000 0.233 44 S C 0.988 175.671 174.600 0.138 0.000 1.016 44 S CA 1.462 59.768 58.200 0.177 0.000 0.974 44 S CB -0.535 62.762 63.200 0.161 0.000 0.786 44 S HN 0.811 nan 8.310 nan 0.000 0.492 45 D N 0.583 121.069 120.400 0.143 0.000 2.352 45 D HA 0.241 4.882 4.640 0.001 0.000 0.232 45 D C 1.439 177.800 176.300 0.103 0.000 1.055 45 D CA 0.649 54.701 54.000 0.086 0.000 0.891 45 D CB -0.754 40.066 40.800 0.033 0.000 0.897 45 D HN 0.600 nan 8.370 nan 0.000 0.529 46 G N -0.110 108.782 108.800 0.153 0.000 2.217 46 G HA2 -0.302 3.658 3.960 0.001 0.000 0.246 46 G HA3 -0.302 3.658 3.960 0.001 0.000 0.246 46 G C 0.490 175.513 174.900 0.205 0.000 0.990 46 G CA 0.454 45.649 45.100 0.159 0.000 0.627 46 G HN 0.871 nan 8.290 nan 0.000 0.522 47 S N -0.809 115.036 115.700 0.242 0.000 2.614 47 S HA 0.720 5.190 4.470 0.001 0.000 0.265 47 S C -0.113 174.634 174.600 0.244 0.000 1.303 47 S CA 0.082 58.459 58.200 0.294 0.000 1.000 47 S CB 2.440 65.833 63.200 0.322 0.000 0.935 47 S HN 1.234 nan 8.310 nan 0.000 0.551 48 V N 1.951 121.975 119.914 0.184 0.000 2.612 48 V HA 0.401 4.522 4.120 0.001 0.000 0.301 48 V C -0.829 175.291 176.094 0.044 0.000 1.059 48 V CA -0.770 61.497 62.300 -0.055 0.000 0.886 48 V CB 1.452 33.207 31.823 -0.113 0.000 1.007 48 V HN 0.926 nan 8.190 nan 0.000 0.426 49 L N 6.019 127.201 121.223 -0.068 0.000 2.281 49 L HA 0.713 5.053 4.340 0.001 0.000 0.285 49 L C -0.326 176.508 176.870 -0.061 0.000 1.074 49 L CA 0.265 55.116 54.840 0.018 0.000 0.817 49 L CB 1.483 43.598 42.059 0.093 0.000 1.168 49 L HN 0.546 nan 8.230 nan 0.000 0.434 50 V N 7.201 127.091 119.914 -0.039 0.000 2.483 50 V HA 0.582 4.703 4.120 0.001 0.000 0.295 50 V C -0.278 175.739 176.094 -0.129 0.000 1.035 50 V CA -0.492 61.719 62.300 -0.148 0.000 0.896 50 V CB 1.650 33.375 31.823 -0.164 0.000 0.986 50 V HN 0.731 nan 8.190 nan 0.000 0.447 51 I N 6.087 126.568 120.570 -0.148 0.000 2.436 51 I HA 0.487 4.658 4.170 0.001 0.000 0.289 51 I C -0.569 175.499 176.117 -0.082 0.000 1.010 51 I CA -0.480 60.764 61.300 -0.093 0.000 1.098 51 I CB 1.874 39.816 38.000 -0.098 0.000 1.266 51 I HN 0.680 nan 8.210 nan 0.000 0.434 52 N N 5.957 124.651 118.700 -0.011 0.000 2.284 52 N HA 0.471 5.212 4.740 0.001 0.000 0.300 52 N C -1.403 173.989 175.510 -0.196 0.000 1.047 52 N CA -0.666 52.258 53.050 -0.209 0.000 0.821 52 N CB 2.102 40.552 38.487 -0.061 0.000 1.337 52 N HN 0.518 nan 8.380 nan 0.000 0.482 53 K N 2.059 122.257 120.400 -0.338 0.000 2.427 53 K HA 0.481 4.802 4.320 0.001 0.000 0.252 53 K C -1.527 174.897 176.600 -0.293 0.000 0.931 53 K CA -0.752 55.402 56.287 -0.222 0.000 0.793 53 K CB 0.828 33.245 32.500 -0.138 0.000 1.211 53 K HN 0.604 nan 8.250 nan 0.000 0.426 54 N N 1.549 120.138 118.700 -0.185 0.000 2.442 54 N HA 0.291 5.032 4.740 0.001 0.000 0.274 54 N C -1.526 173.936 175.510 -0.080 0.000 1.002 54 N CA -0.434 52.520 53.050 -0.160 0.000 0.910 54 N CB 2.033 40.447 38.487 -0.122 0.000 1.244 54 N HN 0.467 nan 8.380 nan 0.000 0.492 55 S N 0.667 116.327 115.700 -0.067 0.000 2.625 55 S HA 0.296 4.767 4.470 0.001 0.000 0.271 55 S C -1.311 173.242 174.600 -0.079 0.000 1.161 55 S CA -0.628 57.543 58.200 -0.049 0.000 0.820 55 S CB 1.753 64.942 63.200 -0.018 0.000 1.137 55 S HN 0.541 nan 8.310 nan 0.000 0.470 56 Q N 0.712 120.421 119.800 -0.152 0.000 2.306 56 Q HA 0.418 4.758 4.340 0.001 0.000 0.241 56 Q C -0.334 175.506 176.000 -0.266 0.000 0.948 56 Q CA 0.119 55.681 55.803 -0.402 0.000 0.886 56 Q CB 0.277 28.584 28.738 -0.719 0.000 1.227 56 Q HN 0.799 nan 8.270 nan 0.000 0.457 57 Y N -0.399 119.843 120.300 -0.097 0.000 2.749 57 Y HA -0.436 4.114 4.550 0.002 0.000 0.482 57 Y C -0.431 175.464 175.900 -0.009 0.000 1.210 57 Y CA 1.841 59.897 58.100 -0.074 0.000 2.729 57 Y CB -1.650 36.761 38.460 -0.083 0.000 0.974 57 Y HN 0.734 nan 8.280 nan 0.000 0.548 58 K N -0.859 119.627 120.400 0.143 0.000 2.607 58 K HA 0.825 5.145 4.320 0.001 0.000 0.287 58 K C -1.736 174.897 176.600 0.054 0.000 0.996 58 K CA -0.410 55.921 56.287 0.072 0.000 0.876 58 K CB 2.996 35.508 32.500 0.020 0.000 1.496 58 K HN 0.291 nan 8.250 nan 0.000 0.415 59 V N -0.568 119.381 119.914 0.058 0.000 3.120 59 V HA 0.933 5.053 4.120 0.001 0.000 0.303 59 V C -1.290 174.849 176.094 0.075 0.000 1.238 59 V CA 0.384 62.712 62.300 0.047 0.000 1.008 59 V CB 2.113 33.950 31.823 0.024 0.000 1.064 59 V HN 1.270 nan 8.190 nan 0.000 0.434 60 G N 3.834 112.653 108.800 0.031 0.000 2.576 60 G HA2 0.703 4.663 3.960 0.001 0.000 0.290 60 G HA3 0.703 4.663 3.960 0.001 0.000 0.290 60 G C -2.156 172.743 174.900 -0.001 0.000 1.442 60 G CA -0.519 44.604 45.100 0.040 0.000 0.792 60 G HN 0.789 nan 8.290 nan 0.000 0.491 61 I N 0.376 120.951 120.570 0.008 0.000 2.647 61 I HA 0.630 4.801 4.170 0.001 0.000 0.295 61 I C -0.442 175.692 176.117 0.029 0.000 1.078 61 I CA -0.899 60.398 61.300 -0.004 0.000 1.048 61 I CB 2.527 40.507 38.000 -0.035 0.000 1.239 61 I HN 0.485 nan 8.210 nan 0.000 0.421 62 S N 4.980 120.696 115.700 0.026 0.000 2.614 62 S HA 0.571 5.041 4.470 0.001 0.000 0.288 62 S C -1.308 173.313 174.600 0.035 0.000 1.137 62 S CA -0.542 57.684 58.200 0.043 0.000 0.992 62 S CB 1.178 64.404 63.200 0.045 0.000 1.026 62 S HN 0.522 nan 8.310 nan 0.000 0.486 63 E N 2.274 122.503 120.200 0.048 0.000 2.293 63 E HA 0.368 4.719 4.350 0.001 0.000 0.270 63 E C -0.219 176.422 176.600 0.068 0.000 0.879 63 E CA -0.598 55.827 56.400 0.042 0.000 0.756 63 E CB 1.893 31.611 29.700 0.030 0.000 1.208 63 E HN 0.788 nan 8.360 nan 0.000 0.428 64 T N -1.203 113.390 114.554 0.065 0.000 2.813 64 T HA 0.128 4.479 4.350 0.001 0.000 0.297 64 T C 1.231 176.018 174.700 0.144 0.000 1.036 64 T CA -0.548 61.618 62.100 0.109 0.000 1.044 64 T CB 0.375 69.303 68.868 0.100 0.000 0.993 64 T HN 0.429 nan 8.240 nan 0.000 0.535 65 F N 1.474 121.485 119.950 0.102 0.000 2.063 65 F HA -0.130 4.398 4.527 0.001 0.000 0.298 65 F C 2.478 178.348 175.800 0.117 0.000 1.109 65 F CA 2.265 60.343 58.000 0.130 0.000 1.212 65 F CB -0.338 38.781 39.000 0.198 0.000 0.973 65 F HN 0.753 nan 8.300 nan 0.000 0.480 66 K N 0.174 120.621 120.400 0.078 0.000 2.057 66 K HA -0.117 4.204 4.320 0.001 0.000 0.207 66 K C 2.130 178.666 176.600 -0.107 0.000 1.049 66 K CA 1.225 57.486 56.287 -0.043 0.000 0.931 66 K CB -0.459 32.137 32.500 0.161 0.000 0.714 66 K HN 0.339 nan 8.250 nan 0.000 0.440 67 A N 0.728 123.522 122.820 -0.043 0.000 2.066 67 A HA -0.009 4.312 4.320 0.001 0.000 0.218 67 A C 1.862 179.420 177.584 -0.043 0.000 1.157 67 A CA 0.809 52.820 52.037 -0.043 0.000 0.670 67 A CB -0.275 18.713 19.000 -0.019 0.000 0.804 67 A HN 0.327 nan 8.150 nan 0.000 0.453 68 L N -0.777 120.405 121.223 -0.069 0.000 2.509 68 L HA 0.046 4.386 4.340 0.001 0.000 0.222 68 L C 0.452 177.336 176.870 0.024 0.000 1.123 68 L CA 0.127 54.955 54.840 -0.020 0.000 0.856 68 L CB -0.104 41.941 42.059 -0.023 0.000 0.985 68 L HN 0.218 nan 8.230 nan 0.000 0.456 69 K N 1.376 121.694 120.400 -0.137 0.000 2.355 69 K HA 0.019 4.339 4.320 0.001 0.000 0.270 69 K C 0.300 176.800 176.600 -0.167 0.000 1.003 69 K CA -0.122 56.068 56.287 -0.161 0.000 0.957 69 K CB 0.584 32.922 32.500 -0.271 0.000 0.939 69 K HN -0.001 nan 8.250 nan 0.000 0.482 70 E N 2.288 122.141 120.200 -0.579 0.000 2.465 70 E HA -0.135 4.216 4.350 0.001 0.000 0.260 70 E C -1.454 174.987 176.600 -0.265 0.000 0.980 70 E CA 0.279 56.166 56.400 -0.854 0.000 0.927 70 E CB 0.366 29.271 29.700 -1.325 0.000 0.934 70 E HN 0.378 nan 8.360 nan 0.000 0.459 71 Y N 4.399 124.556 120.300 -0.238 0.000 2.326 71 Y HA 0.315 4.866 4.550 0.001 0.000 0.329 71 Y C -0.937 174.906 175.900 -0.095 0.000 0.973 71 Y CA -0.925 57.093 58.100 -0.136 0.000 1.162 71 Y CB 0.967 39.372 38.460 -0.091 0.000 1.147 71 Y HN 0.430 nan 8.280 nan 0.000 0.456 72 R N 5.821 125.947 120.500 -0.624 0.000 2.235 72 R HA 0.258 4.598 4.340 0.001 0.000 0.338 72 R C -0.506 175.456 176.300 -0.565 0.000 1.087 72 R CA -0.640 55.208 56.100 -0.420 0.000 0.948 72 R CB 0.674 30.797 30.300 -0.294 0.000 1.099 72 R HN 0.593 nan 8.270 nan 0.000 0.483 73 K N 1.112 121.356 120.400 -0.259 0.000 2.472 73 K HA 0.003 4.324 4.320 0.001 0.000 0.280 73 K C 1.060 177.602 176.600 -0.096 0.000 1.028 73 K CA 0.894 57.132 56.287 -0.081 0.000 1.045 73 K CB 0.540 33.078 32.500 0.062 0.000 0.902 73 K HN 0.903 nan 8.250 nan 0.000 0.478 74 G N 2.205 110.953 108.800 -0.087 0.000 2.168 74 G HA2 -0.301 3.660 3.960 0.001 0.000 0.263 74 G HA3 -0.301 3.660 3.960 0.001 0.000 0.263 74 G C -0.068 174.742 174.900 -0.151 0.000 0.977 74 G CA 0.272 45.322 45.100 -0.084 0.000 0.659 74 G HN 0.615 nan 8.290 nan 0.000 0.533 75 Q N -0.928 118.742 119.800 -0.216 0.000 2.495 75 Q HA 0.514 4.854 4.340 0.001 0.000 0.283 75 Q C -0.355 175.478 176.000 -0.277 0.000 1.097 75 Q CA -1.150 54.510 55.803 -0.239 0.000 0.836 75 Q CB 1.225 29.858 28.738 -0.175 0.000 1.426 75 Q HN 0.411 nan 8.270 nan 0.000 0.459 76 H N 1.364 120.371 119.070 -0.105 0.000 2.732 76 H HA 0.138 4.695 4.556 0.001 0.000 0.351 76 H C -0.123 175.133 175.328 -0.119 0.000 1.090 76 H CA 0.482 56.479 56.048 -0.085 0.000 1.431 76 H CB 0.704 30.435 29.762 -0.051 0.000 1.447 76 H HN 0.534 nan 8.280 nan 0.000 0.582 77 N N 2.044 120.773 118.700 0.047 0.000 2.299 77 N HA -0.036 4.705 4.740 0.001 0.000 0.246 77 N C -0.641 174.884 175.510 0.027 0.000 1.254 77 N CA -0.072 52.964 53.050 -0.025 0.000 0.879 77 N CB 0.654 39.086 38.487 -0.091 0.000 1.214 77 N HN 0.523 nan 8.380 nan 0.000 0.510 78 D N 0.839 121.270 120.400 0.052 0.000 2.686 78 D HA -0.147 4.494 4.640 0.001 0.000 0.235 78 D C 1.338 177.686 176.300 0.081 0.000 1.160 78 D CA 0.978 55.010 54.000 0.052 0.000 0.645 78 D CB -1.096 39.717 40.800 0.023 0.000 1.039 78 D HN 0.410 nan 8.370 nan 0.000 0.423 79 S N -1.441 114.329 115.700 0.116 0.000 2.383 79 S HA -0.278 4.193 4.470 0.001 0.000 0.229 79 S C 1.881 176.554 174.600 0.123 0.000 1.030 79 S CA 1.153 59.429 58.200 0.127 0.000 1.002 79 S CB -0.360 62.933 63.200 0.154 0.000 0.829 79 S HN 0.508 nan 8.310 nan 0.000 0.467 80 Y N 2.493 122.840 120.300 0.079 0.000 2.133 80 Y HA -0.060 4.491 4.550 0.001 0.000 0.287 80 Y C 2.247 178.223 175.900 0.127 0.000 1.134 80 Y CA 1.806 59.962 58.100 0.093 0.000 1.133 80 Y CB -0.850 37.641 38.460 0.051 0.000 0.987 80 Y HN 0.289 nan 8.280 nan 0.000 0.502 81 D N -0.286 120.164 120.400 0.083 0.000 2.149 81 D HA -0.178 4.463 4.640 0.001 0.000 0.198 81 D C 1.876 178.133 176.300 -0.071 0.000 0.990 81 D CA 1.550 55.558 54.000 0.013 0.000 0.839 81 D CB -0.011 40.826 40.800 0.061 0.000 0.948 81 D HN 0.353 nan 8.370 nan 0.000 0.460 82 E N -0.835 119.341 120.200 -0.040 0.000 2.208 82 E HA -0.165 4.185 4.350 0.001 0.000 0.193 82 E C 1.815 178.373 176.600 -0.069 0.000 0.988 82 E CA 0.303 56.675 56.400 -0.047 0.000 0.828 82 E CB -0.441 29.253 29.700 -0.009 0.000 0.763 82 E HN 0.536 nan 8.360 nan 0.000 0.478 83 Y N 2.484 122.665 120.300 -0.198 0.000 2.128 83 Y HA -0.216 4.335 4.550 0.001 0.000 0.284 83 Y C 2.034 177.787 175.900 -0.245 0.000 1.154 83 Y CA 1.753 59.719 58.100 -0.223 0.000 1.149 83 Y CB 0.106 38.366 38.460 -0.334 0.000 0.976 83 Y HN -0.079 nan 8.280 nan 0.000 0.505 84 E N -0.306 119.687 120.200 -0.345 0.000 2.106 84 E HA -0.149 4.202 4.350 0.001 0.000 0.192 84 E C 2.480 178.907 176.600 -0.287 0.000 0.984 84 E CA 1.280 57.489 56.400 -0.319 0.000 0.806 84 E CB -0.576 29.036 29.700 -0.148 0.000 0.750 84 E HN 0.441 nan 8.360 nan 0.000 0.458 85 V N 2.625 122.403 119.914 -0.226 0.000 2.287 85 V HA -0.280 3.841 4.120 0.001 0.000 0.248 85 V C 1.945 177.851 176.094 -0.313 0.000 1.053 85 V CA 1.864 64.041 62.300 -0.204 0.000 1.027 85 V CB -0.571 31.175 31.823 -0.128 0.000 0.646 85 V HN 0.212 nan 8.190 nan 0.000 0.447 86 N N 0.025 118.496 118.700 -0.382 0.000 2.149 86 N HA -0.179 4.561 4.740 0.001 0.000 0.188 86 N C 1.842 176.745 175.510 -1.012 0.000 1.019 86 N CA 1.186 53.816 53.050 -0.701 0.000 0.857 86 N CB -0.421 37.736 38.487 -0.550 0.000 0.997 86 N HN 0.476 nan 8.380 nan 0.000 0.426 87 Q N 0.304 119.710 119.800 -0.656 0.000 2.170 87 Q HA 0.064 4.404 4.340 0.001 0.000 0.203 87 Q C 1.933 177.779 176.000 -0.256 0.000 0.976 87 Q CA 0.784 56.346 55.803 -0.401 0.000 0.858 87 Q CB -0.564 27.968 28.738 -0.344 0.000 0.907 87 Q HN 0.264 nan 8.270 nan 0.000 0.433 88 S N 0.183 115.716 115.700 -0.278 0.000 2.461 88 S HA 0.025 4.496 4.470 0.001 0.000 0.228 88 S C 1.727 176.175 174.600 -0.253 0.000 1.005 88 S CA 0.120 58.200 58.200 -0.199 0.000 0.942 88 S CB 0.137 63.233 63.200 -0.174 0.000 0.776 88 S HN 0.207 nan 8.310 nan 0.000 0.514 89 I N 0.635 120.969 120.570 -0.394 0.000 2.406 89 I HA -0.042 4.129 4.170 0.001 0.000 0.249 89 I C 1.706 177.639 176.117 -0.307 0.000 1.122 89 I CA 1.127 62.160 61.300 -0.445 0.000 1.431 89 I CB -1.449 36.110 38.000 -0.735 0.000 1.087 89 I HN 0.287 nan 8.210 nan 0.000 0.424 90 Y N -0.226 119.944 120.300 -0.216 0.000 2.293 90 Y HA -0.099 4.452 4.550 0.001 0.000 0.291 90 Y C 0.778 176.674 175.900 -0.006 0.000 1.137 90 Y CA 0.073 58.096 58.100 -0.129 0.000 1.202 90 Y CB -0.791 37.617 38.460 -0.087 0.000 0.990 90 Y HN 0.140 nan 8.280 nan 0.000 0.537 91 Y N 0.945 121.243 120.300 -0.003 0.000 2.399 91 Y HA 0.435 4.986 4.550 0.001 0.000 0.327 91 Y C -2.896 172.970 175.900 -0.057 0.000 1.111 91 Y CA -3.556 54.529 58.100 -0.025 0.000 1.047 91 Y CB 1.686 40.144 38.460 -0.003 0.000 1.259 91 Y HN -0.258 nan 8.280 nan 0.000 0.434 92 P HA 0.050 nan 4.420 nan 0.000 0.265 92 P C -0.765 176.350 177.300 -0.309 0.000 1.193 92 P CA 0.883 63.724 63.100 -0.431 0.000 0.765 92 P CB 0.426 31.865 31.700 -0.435 0.000 0.823 93 N N 0.594 119.211 118.700 -0.138 0.000 2.741 93 N HA -0.174 4.567 4.740 0.001 0.000 0.251 93 N C 1.071 176.614 175.510 0.054 0.000 1.112 93 N CA 0.852 53.881 53.050 -0.036 0.000 0.750 93 N CB -1.747 36.729 38.487 -0.018 0.000 1.119 93 N HN 0.681 nan 8.380 nan 0.000 0.561 94 G N -1.061 107.782 108.800 0.072 0.000 2.777 94 G HA2 0.393 4.353 3.960 0.001 0.000 0.211 94 G HA3 0.393 4.353 3.960 0.001 0.000 0.211 94 G C 0.690 175.605 174.900 0.025 0.000 1.149 94 G CA 0.566 45.745 45.100 0.132 0.000 0.785 94 G HN 0.500 nan 8.290 nan 0.000 0.536 95 G N -0.919 107.863 108.800 -0.029 0.000 3.042 95 G HA2 0.450 4.410 3.960 0.001 0.000 0.278 95 G HA3 0.450 4.410 3.960 0.001 0.000 0.278 95 G C -1.460 173.430 174.900 -0.017 0.000 1.371 95 G CA -0.323 44.740 45.100 -0.061 0.000 1.009 95 G HN -0.085 nan 8.290 nan 0.000 0.523 96 D N -0.512 119.888 120.400 0.001 0.000 2.945 96 D HA 0.509 5.150 4.640 0.001 0.000 0.366 96 D C 0.678 177.005 176.300 0.046 0.000 1.352 96 D CA -0.297 53.729 54.000 0.044 0.000 0.810 96 D CB 0.281 41.135 40.800 0.091 0.000 1.170 96 D HN 0.553 nan 8.370 nan 0.000 0.461 97 A N 0.253 123.076 122.820 0.004 0.000 2.313 97 A HA 0.509 4.830 4.320 0.001 0.000 0.261 97 A C 0.883 178.488 177.584 0.036 0.000 1.090 97 A CA -0.394 51.648 52.037 0.007 0.000 0.807 97 A CB 0.619 19.596 19.000 -0.039 0.000 1.055 97 A HN 0.338 nan 8.150 nan 0.000 0.492 98 R N -0.098 120.429 120.500 0.045 0.000 2.552 98 R HA 0.166 4.506 4.340 0.001 0.000 0.314 98 R C -0.577 175.759 176.300 0.060 0.000 1.041 98 R CA 0.118 56.251 56.100 0.055 0.000 1.076 98 R CB -0.101 30.233 30.300 0.056 0.000 1.290 98 R HN 0.724 nan 8.270 nan 0.000 0.563 99 K N -1.689 118.749 120.400 0.063 0.000 2.546 99 K HA 0.170 4.491 4.320 0.001 0.000 0.264 99 K C -0.451 176.228 176.600 0.131 0.000 0.937 99 K CA -0.836 55.512 56.287 0.101 0.000 0.833 99 K CB 0.885 33.430 32.500 0.076 0.000 1.378 99 K HN -0.142 nan 8.250 nan 0.000 0.432 100 F N 1.474 121.450 119.950 0.042 0.000 2.187 100 F HA 0.045 4.573 4.527 0.001 0.000 0.295 100 F C 0.574 176.435 175.800 0.102 0.000 1.091 100 F CA 1.082 59.117 58.000 0.058 0.000 1.308 100 F CB 0.424 39.460 39.000 0.060 0.000 1.030 100 F HN 0.693 nan 8.300 nan 0.000 0.487 101 H N 0.317 119.512 119.070 0.207 0.000 2.658 101 H HA 0.240 4.797 4.556 0.001 0.000 0.337 101 H C -0.978 174.396 175.328 0.076 0.000 1.009 101 H CA -0.587 55.524 56.048 0.105 0.000 1.231 101 H CB 1.641 31.539 29.762 0.227 0.000 1.508 101 H HN 0.033 nan 8.280 nan 0.000 0.517 102 S N 3.631 119.095 115.700 -0.393 0.000 2.488 102 S HA 0.013 4.484 4.470 0.001 0.000 0.278 102 S C 0.867 175.238 174.600 -0.382 0.000 1.259 102 S CA -0.332 57.698 58.200 -0.283 0.000 1.061 102 S CB -0.129 62.951 63.200 -0.199 0.000 0.910 102 S HN 0.810 nan 8.310 nan 0.000 0.491 103 N N 3.781 122.427 118.700 -0.090 0.000 2.573 103 N HA -0.029 4.712 4.740 0.001 0.000 0.187 103 N C 1.547 177.033 175.510 -0.039 0.000 1.107 103 N CA 0.674 53.741 53.050 0.028 0.000 0.918 103 N CB -0.025 38.503 38.487 0.068 0.000 0.966 103 N HN 0.688 nan 8.380 nan 0.000 0.448 104 A N 0.751 123.490 122.820 -0.135 0.000 2.169 104 A HA -0.000 4.320 4.320 0.001 0.000 0.212 104 A C 0.667 178.169 177.584 -0.137 0.000 1.153 104 A CA 0.368 52.267 52.037 -0.230 0.000 0.756 104 A CB 0.116 18.980 19.000 -0.227 0.000 0.813 104 A HN 0.144 nan 8.150 nan 0.000 0.471 105 K N 1.367 121.726 120.400 -0.067 0.000 2.412 105 K HA 0.238 4.559 4.320 0.001 0.000 0.281 105 K C -2.638 174.099 176.600 0.229 0.000 1.027 105 K CA -1.699 54.607 56.287 0.031 0.000 0.989 105 K CB 0.230 32.733 32.500 0.005 0.000 0.935 105 K HN 0.099 nan 8.250 nan 0.000 0.475 106 P HA 0.014 nan 4.420 nan 0.000 0.265 106 P C 0.065 177.461 177.300 0.160 0.000 1.193 106 P CA -0.104 63.113 63.100 0.195 0.000 0.765 106 P CB 0.648 32.394 31.700 0.077 0.000 0.823 107 R N 1.541 122.125 120.500 0.140 0.000 2.246 107 R HA 0.403 4.744 4.340 0.001 0.000 0.199 107 R C 0.596 176.904 176.300 0.013 0.000 0.984 107 R CA 0.240 56.396 56.100 0.093 0.000 1.015 107 R CB -0.299 30.062 30.300 0.101 0.000 0.930 107 R HN 0.587 nan 8.270 nan 0.000 0.475 108 A N 0.310 123.142 122.820 0.021 0.000 2.597 108 A HA 0.585 4.905 4.320 0.001 0.000 0.292 108 A C -1.512 176.053 177.584 -0.031 0.000 1.057 108 A CA -0.685 51.287 52.037 -0.109 0.000 0.674 108 A CB 1.238 20.132 19.000 -0.178 0.000 1.278 108 A HN -0.027 nan 8.150 nan 0.000 0.416 109 I N 1.069 121.413 120.570 -0.376 0.000 2.498 109 I HA 0.465 4.636 4.170 0.001 0.000 0.290 109 I C -0.237 175.690 176.117 -0.317 0.000 1.032 109 I CA -0.157 60.925 61.300 -0.362 0.000 1.073 109 I CB 1.762 39.320 38.000 -0.735 0.000 1.251 109 I HN 0.884 nan 8.210 nan 0.000 0.426 110 Q N 5.901 125.835 119.800 0.223 0.000 2.333 110 Q HA 0.651 4.992 4.340 0.001 0.000 0.267 110 Q C -1.525 174.641 176.000 0.278 0.000 1.012 110 Q CA -0.600 55.391 55.803 0.314 0.000 0.824 110 Q CB 2.359 31.387 28.738 0.484 0.000 1.290 110 Q HN 0.573 nan 8.270 nan 0.000 0.449 111 I N 5.183 125.882 120.570 0.216 0.000 2.362 111 I HA 0.420 4.591 4.170 0.001 0.000 0.289 111 I C -0.500 175.855 176.117 0.398 0.000 0.994 111 I CA -0.575 60.895 61.300 0.283 0.000 1.158 111 I CB 1.378 39.593 38.000 0.357 0.000 1.315 111 I HN 0.523 nan 8.210 nan 0.000 0.451 112 I N 5.763 126.560 120.570 0.378 0.000 2.509 112 I HA 0.432 4.602 4.170 0.001 0.000 0.293 112 I C -0.881 175.456 176.117 0.366 0.000 1.020 112 I CA -0.532 61.044 61.300 0.461 0.000 1.088 112 I CB 1.929 40.191 38.000 0.437 0.000 1.267 112 I HN 0.331 nan 8.210 nan 0.000 0.430 113 F N 2.606 122.884 119.950 0.548 0.000 2.507 113 F HA 0.369 4.897 4.527 0.001 0.000 0.327 113 F C 0.924 177.019 175.800 0.491 0.000 1.068 113 F CA -0.421 57.844 58.000 0.442 0.000 0.965 113 F CB 1.951 41.097 39.000 0.243 0.000 1.192 113 F HN 0.465 nan 8.300 nan 0.000 0.476 114 S N 2.266 118.341 115.700 0.625 0.000 2.580 114 S HA 0.133 4.604 4.470 0.001 0.000 0.266 114 S C -1.865 172.947 174.600 0.354 0.000 1.354 114 S CA -0.863 57.611 58.200 0.456 0.000 1.008 114 S CB 0.623 64.003 63.200 0.301 0.000 0.898 114 S HN 0.501 nan 8.310 nan 0.000 0.555 115 P HA 0.038 nan 4.420 nan 0.000 0.242 115 P C 0.987 178.325 177.300 0.063 0.000 1.197 115 P CA 0.640 63.833 63.100 0.154 0.000 0.765 115 P CB -0.314 31.422 31.700 0.060 0.000 0.936 116 S N -1.798 113.872 115.700 -0.051 0.000 2.593 116 S HA 0.062 4.532 4.470 0.001 0.000 0.217 116 S C 0.862 175.233 174.600 -0.381 0.000 0.966 116 S CA -0.346 57.670 58.200 -0.307 0.000 0.914 116 S CB -0.978 61.995 63.200 -0.378 0.000 0.776 116 S HN -0.019 nan 8.310 nan 0.000 0.523 117 V N 2.942 122.781 119.914 -0.126 0.000 2.881 117 V HA 0.279 4.399 4.120 0.001 0.000 0.303 117 V C -0.011 175.916 176.094 -0.279 0.000 1.070 117 V CA -0.605 61.566 62.300 -0.216 0.000 1.074 117 V CB 1.113 32.779 31.823 -0.263 0.000 1.012 117 V HN 0.541 nan 8.190 nan 0.000 0.482 118 N N 4.438 122.947 118.700 -0.319 0.000 2.426 118 N HA 0.099 4.840 4.740 0.001 0.000 0.257 118 N C 0.570 175.812 175.510 -0.447 0.000 1.002 118 N CA 0.127 52.991 53.050 -0.310 0.000 0.942 118 N CB 1.617 39.980 38.487 -0.206 0.000 1.112 118 N HN 0.546 nan 8.380 nan 0.000 0.499 119 V N 5.613 125.204 119.914 -0.537 0.000 2.594 119 V HA -0.134 3.987 4.120 0.001 0.000 0.253 119 V C 2.028 177.860 176.094 -0.436 0.000 1.069 119 V CA 1.686 63.602 62.300 -0.641 0.000 1.082 119 V CB -0.267 31.141 31.823 -0.692 0.000 0.680 119 V HN 0.634 nan 8.190 nan 0.000 0.469 120 R N 0.078 120.399 120.500 -0.299 0.000 2.280 120 R HA -0.057 4.283 4.340 0.001 0.000 0.207 120 R C 1.981 178.147 176.300 -0.224 0.000 1.043 120 R CA 1.475 57.452 56.100 -0.205 0.000 1.006 120 R CB -0.456 29.762 30.300 -0.137 0.000 0.885 120 R HN 0.766 nan 8.270 nan 0.000 0.467 121 T N -2.087 112.289 114.554 -0.297 0.000 3.060 121 T HA 0.214 4.564 4.350 0.001 0.000 0.249 121 T C 0.881 175.355 174.700 -0.377 0.000 1.079 121 T CA -0.194 61.723 62.100 -0.305 0.000 1.013 121 T CB -0.013 68.689 68.868 -0.277 0.000 0.975 121 T HN -0.041 nan 8.240 nan 0.000 0.518 122 I N 2.008 122.312 120.570 -0.444 0.000 2.618 122 I HA 0.252 4.422 4.170 0.001 0.000 0.284 122 I C 0.224 176.199 176.117 -0.235 0.000 1.146 122 I CA 0.121 61.142 61.300 -0.465 0.000 1.425 122 I CB 0.523 38.100 38.000 -0.705 0.000 1.383 122 I HN 0.081 nan 8.210 nan 0.000 0.562 123 K N 7.149 127.463 120.400 -0.143 0.000 2.464 123 K HA 0.648 4.968 4.320 0.001 0.000 0.253 123 K C -1.086 175.596 176.600 0.136 0.000 0.933 123 K CA -0.765 55.486 56.287 -0.059 0.000 0.801 123 K CB 2.795 35.053 32.500 -0.402 0.000 1.271 123 K HN 0.513 nan 8.250 nan 0.000 0.430 124 M N 1.872 121.622 119.600 0.249 0.000 2.327 124 M HA 0.517 4.998 4.480 0.001 0.000 0.298 124 M C -1.698 174.754 176.300 0.253 0.000 1.065 124 M CA -0.492 54.971 55.300 0.271 0.000 0.916 124 M CB 1.938 34.731 32.600 0.321 0.000 1.630 124 M HN 0.784 nan 8.290 nan 0.000 0.442 125 A N 4.839 127.784 122.820 0.208 0.000 2.412 125 A HA 0.411 4.731 4.320 0.001 0.000 0.334 125 A C -0.756 176.910 177.584 0.136 0.000 1.419 125 A CA -0.572 51.563 52.037 0.164 0.000 0.930 125 A CB 0.226 19.314 19.000 0.147 0.000 1.149 125 A HN 0.810 nan 8.150 nan 0.000 0.515 126 K N 3.185 123.649 120.400 0.108 0.000 2.300 126 K HA 0.475 4.796 4.320 0.001 0.000 0.264 126 K C 0.437 177.079 176.600 0.071 0.000 1.083 126 K CA -0.114 56.225 56.287 0.086 0.000 0.958 126 K CB 0.449 32.953 32.500 0.006 0.000 1.318 126 K HN 0.702 nan 8.250 nan 0.000 0.448 127 G N 2.385 111.237 108.800 0.087 0.000 2.511 127 G HA2 0.105 4.065 3.960 0.001 0.000 0.316 127 G HA3 0.105 4.065 3.960 0.001 0.000 0.316 127 G C -0.314 174.626 174.900 0.067 0.000 1.210 127 G CA -0.820 44.319 45.100 0.064 0.000 0.969 127 G HN 0.773 nan 8.290 nan 0.000 0.492 128 N N -1.057 117.662 118.700 0.031 0.000 2.285 128 N HA 0.308 5.048 4.740 0.001 0.000 0.262 128 N C 1.340 176.871 175.510 0.035 0.000 1.299 128 N CA 0.216 53.278 53.050 0.020 0.000 0.930 128 N CB 0.392 38.860 38.487 -0.032 0.000 1.157 128 N HN 0.476 nan 8.380 nan 0.000 0.532 129 A N -0.987 121.826 122.820 -0.012 0.000 2.121 129 A HA -0.005 4.315 4.320 0.001 0.000 0.218 129 A C 1.514 179.116 177.584 0.030 0.000 1.154 129 A CA 1.485 53.505 52.037 -0.029 0.000 0.679 129 A CB -0.964 17.861 19.000 -0.292 0.000 0.795 129 A HN 0.791 nan 8.150 nan 0.000 0.458 130 V N -5.042 114.848 119.914 -0.039 0.000 3.271 130 V HA 0.373 4.494 4.120 0.001 0.000 0.327 130 V C 0.449 176.497 176.094 -0.076 0.000 1.389 130 V CA 0.345 62.565 62.300 -0.133 0.000 1.156 130 V CB -0.955 30.782 31.823 -0.144 0.000 1.103 130 V HN 0.499 nan 8.190 nan 0.000 0.453 131 S N -0.987 114.704 115.700 -0.015 0.000 3.787 131 S HA -0.115 4.356 4.470 0.001 0.000 0.321 131 S C 0.020 174.622 174.600 0.003 0.000 1.119 131 S CA 0.624 58.831 58.200 0.011 0.000 0.918 131 S CB -1.765 61.438 63.200 0.006 0.000 0.913 131 S HN 0.775 nan 8.310 nan 0.000 0.506 132 V N 1.303 121.213 119.914 -0.008 0.000 2.417 132 V HA 0.281 4.401 4.120 0.001 0.000 0.291 132 V C -1.307 174.786 176.094 -0.002 0.000 1.024 132 V CA -1.754 60.538 62.300 -0.013 0.000 0.861 132 V CB 1.665 33.459 31.823 -0.049 0.000 0.985 132 V HN 0.047 nan 8.190 nan 0.000 0.436 133 P HA -0.067 nan 4.420 nan 0.000 0.216 133 P C 0.297 177.602 177.300 0.009 0.000 1.153 133 P CA 1.209 64.320 63.100 0.019 0.000 0.848 133 P CB 0.299 32.008 31.700 0.015 0.000 0.787 134 D N -1.766 118.635 120.400 0.002 0.000 2.621 134 D HA 0.110 4.751 4.640 0.001 0.000 0.274 134 D C 0.078 176.375 176.300 -0.004 0.000 1.215 134 D CA -0.267 53.734 54.000 0.003 0.000 0.810 134 D CB -0.244 40.567 40.800 0.017 0.000 1.248 134 D HN -0.066 nan 8.370 nan 0.000 0.517 135 E N -0.371 119.786 120.200 -0.073 0.000 4.458 135 E HA -0.291 4.059 4.350 0.001 0.000 0.172 135 E C -0.569 175.762 176.600 -0.448 0.000 1.192 135 E CA 1.391 57.672 56.400 -0.198 0.000 2.456 135 E CB -0.799 28.868 29.700 -0.055 0.000 1.755 135 E HN 0.399 nan 8.360 nan 0.000 0.473 136 Y N -0.629 119.671 120.300 -0.000 0.000 2.492 136 Y HA 0.396 4.946 4.550 0.001 0.000 0.346 136 Y C 1.006 176.905 175.900 -0.002 0.000 0.997 136 Y CA -0.626 57.474 58.100 -0.000 0.000 1.025 136 Y CB 1.164 39.623 38.460 -0.002 0.000 1.263 136 Y HN -0.066 nan 8.280 nan 0.000 0.454 137 L N 0.596 121.909 121.223 0.150 0.000 2.042 137 L HA -0.280 4.061 4.340 0.001 0.000 0.210 137 L C 1.754 178.670 176.870 0.076 0.000 1.076 137 L CA 1.678 56.568 54.840 0.083 0.000 0.749 137 L CB -0.271 41.826 42.059 0.063 0.000 0.893 137 L HN 0.784 nan 8.230 nan 0.000 0.432 138 Q N -0.071 119.782 119.800 0.089 0.000 2.135 138 Q HA -0.206 4.135 4.340 0.001 0.000 0.204 138 Q C 1.901 177.924 176.000 0.037 0.000 0.981 138 Q CA 1.603 57.433 55.803 0.046 0.000 0.856 138 Q CB -0.185 28.565 28.738 0.019 0.000 0.902 138 Q HN 0.522 nan 8.270 nan 0.000 0.425 139 R N -1.053 119.482 120.500 0.059 0.000 2.468 139 R HA 0.327 4.668 4.340 0.001 0.000 0.280 139 R C -0.295 176.028 176.300 0.038 0.000 0.963 139 R CA -0.029 56.095 56.100 0.039 0.000 1.083 139 R CB 0.545 30.872 30.300 0.044 0.000 1.200 139 R HN -0.132 nan 8.270 nan 0.000 0.541 140 S N 1.912 117.638 115.700 0.043 0.000 2.474 140 S HA 0.064 4.534 4.470 0.001 0.000 0.276 140 S C -0.580 174.034 174.600 0.023 0.000 1.227 140 S CA -0.424 57.793 58.200 0.029 0.000 1.050 140 S CB 0.425 63.639 63.200 0.023 0.000 0.939 140 S HN 0.309 nan 8.310 nan 0.000 0.490 141 H N 4.505 123.495 119.070 -0.133 0.000 2.803 141 H HA 0.096 4.653 4.556 0.001 0.000 0.330 141 H C -1.861 173.323 175.328 -0.241 0.000 1.057 141 H CA -1.754 54.139 56.048 -0.258 0.000 1.458 141 H CB 0.966 30.501 29.762 -0.379 0.000 1.470 141 H HN 0.382 nan 8.280 nan 0.000 0.560 142 P HA -0.034 nan 4.420 nan 0.000 0.239 142 P C -0.690 176.542 177.300 -0.114 0.000 1.184 142 P CA 0.689 63.650 63.100 -0.233 0.000 0.760 142 P CB 0.045 31.698 31.700 -0.078 0.000 0.884 143 W N -2.334 118.776 121.300 -0.316 0.000 2.989 143 W HA 0.491 5.151 4.660 0.000 0.000 0.344 143 W C -1.168 175.336 176.519 -0.024 0.000 1.233 143 W CA -0.708 56.556 57.345 -0.136 0.000 1.187 143 W CB 0.702 30.090 29.460 -0.120 0.000 1.443 143 W HN -0.393 nan 8.180 nan 0.000 0.573 144 E N 1.049 121.512 120.200 0.439 0.000 2.222 144 E HA 0.487 4.838 4.350 0.001 0.000 0.267 144 E C -0.650 176.255 176.600 0.509 0.000 0.884 144 E CA -0.837 55.808 56.400 0.409 0.000 0.764 144 E CB 2.423 32.255 29.700 0.220 0.000 1.169 144 E HN 0.521 nan 8.360 nan 0.000 0.413 145 A N 1.992 125.120 122.820 0.514 0.000 2.539 145 A HA 0.273 4.594 4.320 0.001 0.000 0.306 145 A C 0.889 178.582 177.584 0.183 0.000 1.392 145 A CA -0.292 51.922 52.037 0.295 0.000 1.060 145 A CB -0.583 18.592 19.000 0.291 0.000 1.134 145 A HN 0.547 nan 8.150 nan 0.000 0.542 146 T N -0.522 114.138 114.554 0.177 0.000 3.145 146 T HA 0.208 4.559 4.350 0.001 0.000 0.255 146 T C 1.565 176.393 174.700 0.212 0.000 1.039 146 T CA 0.581 62.792 62.100 0.185 0.000 0.928 146 T CB 0.362 69.396 68.868 0.277 0.000 1.029 146 T HN 0.626 nan 8.240 nan 0.000 0.554 147 G N 2.181 111.024 108.800 0.073 0.000 2.469 147 G HA2 -0.203 3.758 3.960 0.001 0.000 0.220 147 G HA3 -0.203 3.758 3.960 0.001 0.000 0.220 147 G C 1.273 176.235 174.900 0.105 0.000 1.136 147 G CA 0.824 45.914 45.100 -0.016 0.000 0.759 147 G HN 0.607 nan 8.290 nan 0.000 0.562 148 I N -0.156 120.456 120.570 0.070 0.000 2.454 148 I HA -0.104 4.067 4.170 0.001 0.000 0.254 148 I C 2.338 178.497 176.117 0.070 0.000 1.156 148 I CA 1.223 62.559 61.300 0.059 0.000 1.433 148 I CB 0.014 38.038 38.000 0.039 0.000 1.082 148 I HN 0.117 nan 8.210 nan 0.000 0.432 149 K N -0.428 119.996 120.400 0.040 0.000 2.418 149 K HA -0.017 4.303 4.320 0.001 0.000 0.195 149 K C -0.259 176.314 176.600 -0.044 0.000 1.035 149 K CA 0.050 56.289 56.287 -0.081 0.000 1.003 149 K CB 0.037 32.289 32.500 -0.413 0.000 0.793 149 K HN 0.166 nan 8.250 nan 0.000 0.494 150 Y N 2.121 122.428 120.300 0.013 0.000 2.402 150 Y HA 0.076 4.627 4.550 0.001 0.000 0.333 150 Y C 0.605 176.623 175.900 0.197 0.000 1.076 150 Y CA -0.226 57.972 58.100 0.164 0.000 1.299 150 Y CB 0.444 39.017 38.460 0.189 0.000 1.197 150 Y HN -0.167 nan 8.280 nan 0.000 0.517 151 R N 2.874 123.539 120.500 0.275 0.000 2.500 151 R HA 0.309 4.650 4.340 0.001 0.000 0.275 151 R C -0.443 176.006 176.300 0.249 0.000 1.051 151 R CA -0.965 55.260 56.100 0.209 0.000 1.088 151 R CB 0.892 31.261 30.300 0.114 0.000 1.063 151 R HN 0.535 nan 8.270 nan 0.000 0.511 152 K N 2.274 122.767 120.400 0.155 0.000 2.297 152 K HA 0.235 4.556 4.320 0.001 0.000 0.286 152 K C -0.189 176.389 176.600 -0.036 0.000 1.053 152 K CA -0.072 56.227 56.287 0.020 0.000 0.940 152 K CB 0.754 33.258 32.500 0.007 0.000 1.019 152 K HN 0.364 nan 8.250 nan 0.000 0.475 153 I N 3.907 124.424 120.570 -0.088 0.000 2.352 153 I HA 0.137 4.307 4.170 0.001 0.000 0.290 153 I C 0.078 176.137 176.117 -0.097 0.000 1.036 153 I CA -0.217 61.036 61.300 -0.077 0.000 1.336 153 I CB 0.604 38.575 38.000 -0.047 0.000 1.407 153 I HN 0.358 nan 8.210 nan 0.000 0.497 154 K N 6.647 126.990 120.400 -0.095 0.000 2.316 154 K HA 0.650 4.970 4.320 0.001 0.000 0.251 154 K C -0.846 175.690 176.600 -0.106 0.000 0.934 154 K CA -1.043 55.189 56.287 -0.091 0.000 0.802 154 K CB 2.115 34.566 32.500 -0.081 0.000 1.171 154 K HN 0.394 nan 8.250 nan 0.000 0.426 155 R N 2.075 122.522 120.500 -0.088 0.000 2.538 155 R HA 0.159 4.500 4.340 0.001 0.000 0.292 155 R C -1.017 175.235 176.300 -0.080 0.000 1.008 155 R CA -0.652 55.393 56.100 -0.092 0.000 0.896 155 R CB 1.280 31.539 30.300 -0.068 0.000 1.187 155 R HN 0.789 nan 8.270 nan 0.000 0.440 156 D N 1.582 121.935 120.400 -0.079 0.000 2.811 156 D HA -0.204 4.437 4.640 0.001 0.000 0.231 156 D C 0.856 177.115 176.300 -0.070 0.000 1.157 156 D CA 1.863 55.822 54.000 -0.068 0.000 0.716 156 D CB -0.755 40.009 40.800 -0.061 0.000 1.077 156 D HN 1.062 nan 8.370 nan 0.000 0.428 157 G N 0.158 108.916 108.800 -0.070 0.000 2.179 157 G HA2 -0.354 3.607 3.960 0.001 0.000 0.260 157 G HA3 -0.354 3.607 3.960 0.001 0.000 0.260 157 G C 0.077 174.934 174.900 -0.072 0.000 0.977 157 G CA 0.712 45.774 45.100 -0.063 0.000 0.641 157 G HN 0.639 nan 8.290 nan 0.000 0.533 158 E N -0.006 120.140 120.200 -0.089 0.000 2.191 158 E HA 0.597 4.948 4.350 0.001 0.000 0.274 158 E C 0.361 176.920 176.600 -0.067 0.000 0.948 158 E CA -1.171 55.164 56.400 -0.109 0.000 0.802 158 E CB 0.705 30.291 29.700 -0.190 0.000 1.137 158 E HN 0.261 nan 8.360 nan 0.000 0.397 159 I N 5.338 125.889 120.570 -0.032 0.000 2.421 159 I HA -0.008 4.163 4.170 0.001 0.000 0.291 159 I C 1.087 177.213 176.117 0.015 0.000 1.089 159 I CA -0.136 61.130 61.300 -0.057 0.000 1.354 159 I CB 0.732 38.683 38.000 -0.082 0.000 1.413 159 I HN 0.503 nan 8.210 nan 0.000 0.513 160 V N 2.872 122.770 119.914 -0.027 0.000 3.621 160 V HA 0.633 4.754 4.120 0.001 0.000 0.285 160 V C 0.679 176.781 176.094 0.015 0.000 1.346 160 V CA 0.426 62.756 62.300 0.050 0.000 1.104 160 V CB -0.325 31.526 31.823 0.047 0.000 0.913 160 V HN 0.872 nan 8.190 nan 0.000 0.432 161 G N -0.956 107.765 108.800 -0.130 0.000 2.322 161 G HA2 0.494 4.454 3.960 0.001 0.000 0.295 161 G HA3 0.494 4.454 3.960 0.001 0.000 0.295 161 G C -2.254 172.471 174.900 -0.293 0.000 1.369 161 G CA -0.727 44.328 45.100 -0.075 0.000 0.821 161 G HN 0.097 nan 8.290 nan 0.000 0.536 162 Y N -0.295 120.181 120.300 0.293 0.000 2.442 162 Y HA 0.756 5.306 4.550 0.001 0.000 0.344 162 Y C 0.361 176.554 175.900 0.489 0.000 0.976 162 Y CA -0.752 57.571 58.100 0.370 0.000 1.040 162 Y CB 2.730 41.422 38.460 0.387 0.000 1.228 162 Y HN 0.626 nan 8.280 nan 0.000 0.451 163 S N 2.645 118.661 115.700 0.526 0.000 2.532 163 S HA 0.382 4.853 4.470 0.001 0.000 0.299 163 S C -1.799 172.873 174.600 0.120 0.000 1.105 163 S CA -0.476 57.922 58.200 0.330 0.000 1.018 163 S CB 0.538 63.819 63.200 0.134 0.000 1.021 163 S HN 0.859 nan 8.310 nan 0.000 0.483 164 H N 3.935 122.851 119.070 -0.258 0.000 2.589 164 H HA 0.441 4.997 4.556 0.001 0.000 0.335 164 H C -1.961 173.382 175.328 0.024 0.000 1.019 164 H CA -0.690 55.129 56.048 -0.381 0.000 1.213 164 H CB 1.023 30.178 29.762 -1.012 0.000 1.472 164 H HN 0.696 nan 8.280 nan 0.000 0.508 165 Y N 7.021 127.278 120.300 -0.072 0.000 2.376 165 Y HA 0.345 4.895 4.550 0.001 0.000 0.340 165 Y C -1.851 173.969 175.900 -0.134 0.000 0.965 165 Y CA -1.340 56.636 58.100 -0.207 0.000 1.078 165 Y CB 0.753 39.137 38.460 -0.127 0.000 1.193 165 Y HN 0.543 nan 8.280 nan 0.000 0.452 166 F N 2.294 121.833 119.950 -0.686 0.000 2.561 166 F HA 0.658 5.186 4.527 0.001 0.000 0.313 166 F C -0.819 174.578 175.800 -0.673 0.000 1.126 166 F CA -1.249 56.413 58.000 -0.564 0.000 0.918 166 F CB 1.125 39.934 39.000 -0.318 0.000 1.199 166 F HN 0.390 nan 8.300 nan 0.000 0.444 167 E N 2.879 122.823 120.200 -0.428 0.000 2.349 167 E HA 0.487 4.838 4.350 0.001 0.000 0.262 167 E C -0.762 175.782 176.600 -0.094 0.000 1.088 167 E CA -0.685 55.519 56.400 -0.328 0.000 0.899 167 E CB 1.517 31.073 29.700 -0.239 0.000 1.044 167 E HN 0.714 nan 8.360 nan 0.000 0.420 168 L N 2.919 124.091 121.223 -0.084 0.000 2.732 168 L HA 0.235 4.575 4.340 0.001 0.000 0.246 168 L C -1.892 174.908 176.870 -0.116 0.000 1.407 168 L CA -1.048 53.778 54.840 -0.023 0.000 0.861 168 L CB 0.850 42.953 42.059 0.073 0.000 1.161 168 L HN 0.377 nan 8.230 nan 0.000 0.510 169 P HA 0.035 nan 4.420 nan 0.000 0.251 169 P C 0.185 177.222 177.300 -0.438 0.000 1.223 169 P CA 0.553 63.437 63.100 -0.359 0.000 0.796 169 P CB 0.313 31.750 31.700 -0.439 0.000 1.068 170 H N -0.260 118.676 119.070 -0.224 0.000 2.525 170 H HA 0.206 4.763 4.556 0.001 0.000 0.340 170 H C 0.931 176.055 175.328 -0.340 0.000 1.168 170 H CA -0.426 55.381 56.048 -0.403 0.000 1.247 170 H CB 1.445 30.649 29.762 -0.930 0.000 1.568 170 H HN -0.137 nan 8.280 nan 0.000 0.536 171 E N 1.418 121.560 120.200 -0.098 0.000 2.153 171 E HA -0.160 4.190 4.350 0.001 0.000 0.194 171 E C 1.366 177.979 176.600 0.022 0.000 0.988 171 E CA 1.204 57.623 56.400 0.032 0.000 0.811 171 E CB -0.244 29.521 29.700 0.109 0.000 0.746 171 E HN 0.656 nan 8.360 nan 0.000 0.466 172 Y N -1.329 119.034 120.300 0.106 0.000 2.529 172 Y HA 0.299 4.849 4.550 0.001 0.000 0.290 172 Y C 0.125 176.074 175.900 0.082 0.000 1.177 172 Y CA -0.194 57.938 58.100 0.054 0.000 1.305 172 Y CB -0.529 37.945 38.460 0.023 0.000 1.047 172 Y HN -0.171 nan 8.280 nan 0.000 0.522 173 N N 1.899 120.605 118.700 0.009 0.000 2.895 173 N HA 0.077 4.818 4.740 0.001 0.000 0.277 173 N C -0.903 174.709 175.510 0.170 0.000 1.185 173 N CA 0.220 53.340 53.050 0.117 0.000 1.106 173 N CB 0.397 38.918 38.487 0.056 0.000 1.422 173 N HN 0.173 nan 8.380 nan 0.000 0.521 174 S N 1.867 117.672 115.700 0.174 0.000 2.640 174 S HA 0.569 5.040 4.470 0.001 0.000 0.320 174 S C 0.321 175.050 174.600 0.215 0.000 1.097 174 S CA -0.816 57.507 58.200 0.205 0.000 1.092 174 S CB 0.826 63.993 63.200 -0.054 0.000 0.988 174 S HN 0.469 nan 8.310 nan 0.000 0.470 175 I N 0.255 121.056 120.570 0.386 0.000 2.828 175 I HA 0.844 5.014 4.170 0.001 0.000 0.302 175 I C -0.205 176.128 176.117 0.360 0.000 1.101 175 I CA -0.860 60.619 61.300 0.298 0.000 1.031 175 I CB 2.357 40.507 38.000 0.249 0.000 1.231 175 I HN 0.511 nan 8.210 nan 0.000 0.427 176 S N 4.477 120.324 115.700 0.245 0.000 2.681 176 S HA 0.881 5.351 4.470 0.001 0.000 0.299 176 S C -0.792 173.909 174.600 0.168 0.000 1.113 176 S CA -0.728 57.595 58.200 0.205 0.000 1.013 176 S CB 2.036 65.332 63.200 0.159 0.000 1.076 176 S HN 0.806 nan 8.310 nan 0.000 0.534 177 L N 0.522 121.833 121.223 0.148 0.000 2.588 177 L HA 0.770 5.111 4.340 0.001 0.000 0.263 177 L C -1.110 175.837 176.870 0.129 0.000 0.935 177 L CA -0.192 54.741 54.840 0.156 0.000 0.891 177 L CB 1.426 43.596 42.059 0.185 0.000 1.318 177 L HN 1.176 nan 8.230 nan 0.000 0.409 178 A N 3.807 126.710 122.820 0.137 0.000 2.414 178 A HA 0.928 5.248 4.320 0.001 0.000 0.306 178 A C -1.765 175.914 177.584 0.158 0.000 1.054 178 A CA -0.485 51.625 52.037 0.122 0.000 0.724 178 A CB 2.130 21.190 19.000 0.100 0.000 1.267 178 A HN 1.000 nan 8.150 nan 0.000 0.418 179 V N 0.834 120.839 119.914 0.152 0.000 3.049 179 V HA 0.910 5.031 4.120 0.001 0.000 0.309 179 V C -0.675 175.539 176.094 0.200 0.000 1.148 179 V CA 0.168 62.598 62.300 0.217 0.000 0.990 179 V CB 2.395 34.389 31.823 0.286 0.000 1.039 179 V HN 1.589 nan 8.190 nan 0.000 0.430 180 S N 2.699 118.549 115.700 0.250 0.000 2.533 180 S HA 0.901 5.371 4.470 0.001 0.000 0.271 180 S C -0.622 174.042 174.600 0.107 0.000 1.143 180 S CA 0.207 58.509 58.200 0.171 0.000 0.891 180 S CB 1.586 64.790 63.200 0.007 0.000 1.105 180 S HN 1.717 nan 8.310 nan 0.000 0.468 181 G N 1.481 110.321 108.800 0.065 0.000 2.660 181 G HA2 0.649 4.609 3.960 0.001 0.000 0.294 181 G HA3 0.649 4.609 3.960 0.001 0.000 0.294 181 G C -1.698 173.113 174.900 -0.148 0.000 1.369 181 G CA -0.506 44.407 45.100 -0.312 0.000 0.912 181 G HN 0.834 nan 8.290 nan 0.000 0.479 182 V N 1.705 121.495 119.914 -0.207 0.000 2.513 182 V HA 0.347 4.468 4.120 0.001 0.000 0.299 182 V C 0.173 176.228 176.094 -0.064 0.000 1.035 182 V CA -1.019 61.225 62.300 -0.094 0.000 0.889 182 V CB 1.518 33.276 31.823 -0.108 0.000 0.988 182 V HN 0.827 nan 8.190 nan 0.000 0.440 183 H N 4.392 123.422 119.070 -0.066 0.000 2.928 183 H HA 0.101 4.658 4.556 0.001 0.000 0.338 183 H C 0.380 175.669 175.328 -0.064 0.000 1.047 183 H CA 0.215 56.227 56.048 -0.060 0.000 1.435 183 H CB 0.501 30.235 29.762 -0.046 0.000 1.428 183 H HN 0.592 nan 8.280 nan 0.000 0.590 184 K N 3.770 124.062 120.400 -0.180 0.000 2.548 184 K HA -0.185 4.135 4.320 0.001 0.000 0.277 184 K C 0.290 176.995 176.600 0.174 0.000 1.001 184 K CA 0.951 57.210 56.287 -0.046 0.000 1.102 184 K CB 0.103 32.514 32.500 -0.149 0.000 0.848 184 K HN 0.632 nan 8.250 nan 0.000 0.487 185 N N 3.568 122.314 118.700 0.077 0.000 2.732 185 N HA 0.120 4.860 4.740 0.001 0.000 0.247 185 N C -1.997 173.538 175.510 0.040 0.000 1.305 185 N CA -1.080 52.019 53.050 0.082 0.000 0.762 185 N CB 0.886 39.424 38.487 0.085 0.000 1.361 185 N HN 0.340 nan 8.380 nan 0.000 0.545 186 P HA -0.019 nan 4.420 nan 0.000 0.233 186 P C 0.596 177.912 177.300 0.028 0.000 1.167 186 P CA 0.378 63.492 63.100 0.022 0.000 0.770 186 P CB 0.171 31.884 31.700 0.021 0.000 0.837 187 S N 0.616 116.341 115.700 0.042 0.000 2.634 187 S HA 0.201 4.671 4.470 0.001 0.000 0.261 187 S C 1.041 175.672 174.600 0.052 0.000 1.271 187 S CA 0.106 58.338 58.200 0.053 0.000 0.985 187 S CB 0.520 63.766 63.200 0.077 0.000 0.968 187 S HN 0.148 nan 8.310 nan 0.000 0.568 188 S N -0.669 115.066 115.700 0.058 0.000 2.582 188 S HA 0.167 4.638 4.470 0.001 0.000 0.234 188 S C -0.349 174.280 174.600 0.049 0.000 0.961 188 S CA -0.550 57.670 58.200 0.034 0.000 0.953 188 S CB -0.749 62.459 63.200 0.014 0.000 0.800 188 S HN 0.706 nan 8.310 nan 0.000 0.471 189 Y N 3.690 123.972 120.300 -0.029 0.000 2.504 189 Y HA 0.420 4.970 4.550 0.001 0.000 0.351 189 Y C 0.094 175.969 175.900 -0.042 0.000 0.988 189 Y CA -1.015 57.063 58.100 -0.037 0.000 1.239 189 Y CB 0.163 38.610 38.460 -0.022 0.000 1.128 189 Y HN 0.176 nan 8.280 nan 0.000 0.525 190 N N 5.146 123.659 118.700 -0.311 0.000 2.420 190 N HA -0.019 4.722 4.740 0.001 0.000 0.262 190 N C 0.980 176.305 175.510 -0.308 0.000 1.144 190 N CA 0.187 53.096 53.050 -0.235 0.000 0.952 190 N CB 1.279 39.634 38.487 -0.219 0.000 1.081 190 N HN 0.671 nan 8.380 nan 0.000 0.480 191 V N 2.149 121.990 119.914 -0.122 0.000 2.913 191 V HA 0.107 4.227 4.120 0.001 0.000 0.260 191 V C 1.431 177.353 176.094 -0.287 0.000 1.098 191 V CA 1.774 63.992 62.300 -0.137 0.000 1.121 191 V CB -0.709 31.036 31.823 -0.130 0.000 0.714 191 V HN 0.585 nan 8.190 nan 0.000 0.487 192 G N 0.579 109.227 108.800 -0.253 0.000 3.277 192 G HA2 0.229 4.190 3.960 0.001 0.000 0.243 192 G HA3 0.229 4.190 3.960 0.001 0.000 0.243 192 G C 0.654 175.442 174.900 -0.186 0.000 1.107 192 G CA 0.558 45.513 45.100 -0.242 0.000 0.771 192 G HN 0.754 nan 8.290 nan 0.000 0.544 193 S N -0.276 115.294 115.700 -0.216 0.000 2.608 193 S HA 0.526 4.997 4.470 0.001 0.000 0.261 193 S C 1.853 176.382 174.600 -0.118 0.000 1.314 193 S CA 0.275 58.362 58.200 -0.188 0.000 0.992 193 S CB 1.492 64.526 63.200 -0.277 0.000 0.935 193 S HN 0.447 nan 8.310 nan 0.000 0.564 194 A N 0.098 122.886 122.820 -0.054 0.000 1.940 194 A HA -0.133 4.188 4.320 0.001 0.000 0.219 194 A C 2.047 179.696 177.584 0.108 0.000 1.176 194 A CA 1.686 53.744 52.037 0.035 0.000 0.631 194 A CB -1.603 17.434 19.000 0.060 0.000 0.814 194 A HN 0.996 nan 8.150 nan 0.000 0.446 195 H N -1.494 117.536 119.070 -0.068 0.000 2.422 195 H HA -0.089 4.467 4.556 0.001 0.000 0.298 195 H C 1.587 176.930 175.328 0.025 0.000 1.098 195 H CA 1.263 57.308 56.048 -0.006 0.000 1.315 195 H CB 0.212 29.992 29.762 0.031 0.000 1.382 195 H HN 0.588 nan 8.280 nan 0.000 0.523 196 N N 0.146 118.901 118.700 0.091 0.000 2.143 196 N HA -0.048 4.693 4.740 0.001 0.000 0.222 196 N C 1.561 177.029 175.510 -0.070 0.000 1.264 196 N CA -0.007 53.068 53.050 0.043 0.000 0.897 196 N CB 0.766 39.319 38.487 0.110 0.000 1.092 196 N HN 0.050 nan 8.380 nan 0.000 0.516 197 V N 1.552 121.436 119.914 -0.050 0.000 2.392 197 V HA -0.192 3.928 4.120 0.001 0.000 0.249 197 V C 2.241 178.365 176.094 0.050 0.000 1.059 197 V CA 1.416 63.675 62.300 -0.068 0.000 1.051 197 V CB -0.271 31.555 31.823 0.005 0.000 0.658 197 V HN 0.290 nan 8.190 nan 0.000 0.455 198 M N -0.448 119.236 119.600 0.139 0.000 2.296 198 M HA -0.114 4.367 4.480 0.001 0.000 0.265 198 M C 1.743 178.134 176.300 0.151 0.000 1.064 198 M CA 1.607 57.039 55.300 0.220 0.000 1.109 198 M CB -1.492 31.183 32.600 0.125 0.000 1.396 198 M HN 0.415 nan 8.290 nan 0.000 0.430 199 D N 0.004 120.439 120.400 0.059 0.000 2.178 199 D HA -0.089 4.552 4.640 0.001 0.000 0.202 199 D C 2.143 178.467 176.300 0.039 0.000 0.974 199 D CA 0.824 54.867 54.000 0.071 0.000 0.841 199 D CB 0.026 40.875 40.800 0.081 0.000 0.953 199 D HN 0.129 nan 8.370 nan 0.000 0.478 200 V N 0.174 119.973 119.914 -0.192 0.000 2.453 200 V HA -0.176 3.945 4.120 0.001 0.000 0.247 200 V C 1.837 177.869 176.094 -0.103 0.000 1.048 200 V CA 1.053 63.203 62.300 -0.250 0.000 1.049 200 V CB -0.533 31.003 31.823 -0.479 0.000 0.672 200 V HN 0.105 nan 8.190 nan 0.000 0.457 201 F N 0.729 120.663 119.950 -0.026 0.000 2.126 201 F HA -0.191 4.336 4.527 0.000 0.000 0.299 201 F C 2.649 178.463 175.800 0.024 0.000 1.096 201 F CA 1.647 59.647 58.000 -0.001 0.000 1.255 201 F CB -0.624 38.370 39.000 -0.009 0.000 0.997 201 F HN 0.161 nan 8.300 nan 0.000 0.479 202 Q N -0.462 119.470 119.800 0.220 0.000 2.124 202 Q HA -0.179 4.162 4.340 0.001 0.000 0.202 202 Q C 2.464 178.543 176.000 0.132 0.000 0.977 202 Q CA 1.768 57.661 55.803 0.150 0.000 0.850 202 Q CB -0.459 28.354 28.738 0.126 0.000 0.901 202 Q HN 0.501 nan 8.270 nan 0.000 0.429 203 S N -0.051 115.743 115.700 0.158 0.000 2.400 203 S HA -0.176 4.295 4.470 0.001 0.000 0.232 203 S C 2.149 176.807 174.600 0.096 0.000 1.025 203 S CA 1.235 59.524 58.200 0.148 0.000 0.993 203 S CB -0.657 62.709 63.200 0.278 0.000 0.808 203 S HN 0.429 nan 8.310 nan 0.000 0.478 204 C N 2.036 121.392 119.300 0.093 0.000 2.425 204 C HA -0.022 4.439 4.460 0.001 0.000 0.277 204 C C 2.484 177.516 174.990 0.071 0.000 1.280 204 C CA 0.750 59.813 59.018 0.075 0.000 1.744 204 C CB -1.261 26.537 27.740 0.097 0.000 1.989 204 C HN 0.617 nan 8.230 nan 0.000 0.491 205 D N 0.663 121.112 120.400 0.081 0.000 2.194 205 D HA 0.005 4.646 4.640 0.001 0.000 0.204 205 D C 1.884 178.213 176.300 0.048 0.000 0.964 205 D CA 0.897 54.934 54.000 0.061 0.000 0.846 205 D CB -0.272 40.566 40.800 0.062 0.000 0.962 205 D HN 0.458 nan 8.370 nan 0.000 0.490 206 L N 0.774 122.029 121.223 0.052 0.000 2.492 206 L HA 0.152 4.493 4.340 0.001 0.000 0.223 206 L C 1.084 177.970 176.870 0.027 0.000 1.132 206 L CA -0.253 54.611 54.840 0.039 0.000 0.850 206 L CB -0.173 41.911 42.059 0.042 0.000 0.966 206 L HN -0.164 nan 8.230 nan 0.000 0.454 207 A N 1.189 124.024 122.820 0.024 0.000 2.567 207 A HA 0.222 4.542 4.320 0.001 0.000 0.240 207 A C -0.078 177.511 177.584 0.009 0.000 1.053 207 A CA 0.190 52.231 52.037 0.007 0.000 0.755 207 A CB -0.176 18.826 19.000 0.004 0.000 0.978 207 A HN 0.218 nan 8.150 nan 0.000 0.507 208 L N 3.090 124.315 121.223 0.003 0.000 2.289 208 L HA 0.508 4.848 4.340 0.001 0.000 0.285 208 L C 0.754 177.637 176.870 0.022 0.000 1.049 208 L CA -0.384 54.469 54.840 0.023 0.000 0.804 208 L CB 1.268 43.349 42.059 0.036 0.000 1.195 208 L HN 0.892 nan 8.230 nan 0.000 0.428 209 R N 3.001 123.529 120.500 0.046 0.000 2.604 209 R HA 0.576 4.916 4.340 0.001 0.000 0.287 209 R C -1.772 174.619 176.300 0.150 0.000 0.970 209 R CA -0.476 55.654 56.100 0.051 0.000 0.946 209 R CB 1.677 31.984 30.300 0.011 0.000 1.127 209 R HN 0.460 nan 8.270 nan 0.000 0.473 210 F N 3.809 123.756 119.950 -0.004 0.000 2.569 210 F HA 0.545 5.072 4.527 0.001 0.000 0.312 210 F C -1.626 174.179 175.800 0.008 0.000 1.109 210 F CA -0.684 57.341 58.000 0.043 0.000 0.919 210 F CB 1.612 40.700 39.000 0.146 0.000 1.211 210 F HN 0.633 nan 8.300 nan 0.000 0.446 211 C N 6.104 124.875 119.300 -0.881 0.000 2.686 211 C HA 0.829 5.290 4.460 0.001 0.000 0.318 211 C C -1.618 172.868 174.990 -0.840 0.000 1.160 211 C CA -0.281 58.345 59.018 -0.654 0.000 1.396 211 C CB 0.941 28.492 27.740 -0.314 0.000 1.924 211 C HN 0.997 nan 8.230 nan 0.000 0.471 212 N N 2.323 120.687 118.700 -0.559 0.000 2.815 212 N HA 0.393 5.134 4.740 0.001 0.000 0.253 212 N C -1.669 173.685 175.510 -0.260 0.000 1.202 212 N CA -0.470 52.310 53.050 -0.449 0.000 0.925 212 N CB 1.431 39.580 38.487 -0.563 0.000 1.622 212 N HN 0.831 nan 8.380 nan 0.000 0.497 213 R N 2.909 123.288 120.500 -0.202 0.000 2.229 213 R HA 0.368 4.709 4.340 0.001 0.000 0.332 213 R C -1.051 175.176 176.300 -0.122 0.000 0.989 213 R CA -0.297 55.785 56.100 -0.030 0.000 0.842 213 R CB 0.259 30.618 30.300 0.098 0.000 1.119 213 R HN 0.532 nan 8.270 nan 0.000 0.456 214 Y N 2.626 122.978 120.300 0.086 0.000 2.320 214 Y HA 0.146 4.696 4.550 0.001 0.000 0.324 214 Y C 0.537 176.585 175.900 0.247 0.000 1.190 214 Y CA -0.400 57.747 58.100 0.077 0.000 1.215 214 Y CB 0.770 39.244 38.460 0.022 0.000 1.221 214 Y HN 0.641 nan 8.280 nan 0.000 0.486 215 W N 1.173 122.585 121.300 0.188 0.000 2.519 215 W HA 0.321 4.982 4.660 0.001 0.000 0.266 215 W C 0.269 176.854 176.519 0.109 0.000 1.253 215 W CA 0.391 57.806 57.345 0.117 0.000 1.274 215 W CB -0.529 28.981 29.460 0.084 0.000 1.114 215 W HN 0.473 nan 8.180 nan 0.000 0.596 216 A N -1.100 121.915 122.820 0.325 0.000 2.612 216 A HA 0.334 4.655 4.320 0.001 0.000 0.293 216 A C 0.709 178.358 177.584 0.108 0.000 1.075 216 A CA -0.273 51.881 52.037 0.194 0.000 0.680 216 A CB 0.799 19.896 19.000 0.160 0.000 1.279 216 A HN 0.021 nan 8.150 nan 0.000 0.411 217 E N 0.122 120.376 120.200 0.090 0.000 2.085 217 E HA -0.234 4.117 4.350 0.001 0.000 0.194 217 E C 1.647 178.194 176.600 -0.088 0.000 0.994 217 E CA 1.856 58.270 56.400 0.024 0.000 0.801 217 E CB -0.143 29.620 29.700 0.105 0.000 0.743 217 E HN 0.674 nan 8.360 nan 0.000 0.453 218 L N 1.608 122.799 121.223 -0.053 0.000 2.013 218 L HA -0.253 4.088 4.340 0.001 0.000 0.212 218 L C 2.259 179.011 176.870 -0.197 0.000 1.073 218 L CA 2.444 57.220 54.840 -0.108 0.000 0.753 218 L CB -0.533 41.490 42.059 -0.059 0.000 0.890 218 L HN 0.223 nan 8.230 nan 0.000 0.432 219 E N -0.996 119.114 120.200 -0.151 0.000 2.106 219 E HA -0.248 4.103 4.350 0.001 0.000 0.192 219 E C 2.215 178.615 176.600 -0.333 0.000 0.984 219 E CA 1.228 57.497 56.400 -0.219 0.000 0.806 219 E CB -0.191 29.501 29.700 -0.013 0.000 0.750 219 E HN 0.495 nan 8.360 nan 0.000 0.458 220 L N 0.290 121.296 121.223 -0.361 0.000 2.017 220 L HA -0.156 4.185 4.340 0.001 0.000 0.208 220 L C 2.263 178.815 176.870 -0.531 0.000 1.073 220 L CA 1.282 55.779 54.840 -0.571 0.000 0.745 220 L CB -0.358 41.408 42.059 -0.488 0.000 0.894 220 L HN 0.027 nan 8.230 nan 0.000 0.432 221 V N 0.226 119.821 119.914 -0.532 0.000 2.295 221 V HA -0.284 3.837 4.120 0.001 0.000 0.246 221 V C 2.340 178.196 176.094 -0.397 0.000 1.049 221 V CA 1.999 63.952 62.300 -0.578 0.000 1.024 221 V CB -0.855 30.609 31.823 -0.599 0.000 0.648 221 V HN 0.516 nan 8.190 nan 0.000 0.447 222 N N -0.438 118.055 118.700 -0.346 0.000 2.171 222 N HA -0.102 4.638 4.740 0.001 0.000 0.184 222 N C 1.688 177.133 175.510 -0.108 0.000 1.021 222 N CA 1.616 54.499 53.050 -0.279 0.000 0.854 222 N CB -0.317 37.895 38.487 -0.458 0.000 0.994 222 N HN 0.678 nan 8.380 nan 0.000 0.426 223 H N -3.124 115.834 119.070 -0.187 0.000 2.827 223 H HA 0.127 4.684 4.556 0.001 0.000 0.269 223 H C 0.595 175.848 175.328 -0.124 0.000 1.031 223 H CA -0.104 55.870 56.048 -0.122 0.000 1.202 223 H CB 0.855 30.604 29.762 -0.021 0.000 1.511 223 H HN 0.142 nan 8.280 nan 0.000 0.517 224 Y N 0.255 120.376 120.300 -0.298 0.000 2.740 224 Y HA 0.056 4.606 4.550 0.001 0.000 0.257 224 Y C 1.803 177.545 175.900 -0.263 0.000 1.064 224 Y CA 0.025 57.947 58.100 -0.296 0.000 1.351 224 Y CB -0.015 38.141 38.460 -0.507 0.000 1.439 224 Y HN -0.093 nan 8.280 nan 0.000 0.488 225 I N 0.159 120.501 120.570 -0.380 0.000 2.090 225 I HA -0.247 3.923 4.170 0.001 0.000 0.236 225 I C 2.301 178.191 176.117 -0.377 0.000 1.064 225 I CA 1.860 62.931 61.300 -0.381 0.000 1.324 225 I CB -1.562 36.194 38.000 -0.408 0.000 1.044 225 I HN 0.201 nan 8.210 nan 0.000 0.399 226 S N 1.148 116.678 115.700 -0.284 0.000 2.356 226 S HA -0.071 4.399 4.470 0.001 0.000 0.223 226 S C -0.203 174.276 174.600 -0.202 0.000 1.032 226 S CA 1.360 59.452 58.200 -0.180 0.000 1.005 226 S CB -1.349 61.786 63.200 -0.109 0.000 0.867 226 S HN 0.341 nan 8.310 nan 0.000 0.449 227 P HA -0.002 nan 4.420 nan 0.000 0.220 227 P C 0.162 177.283 177.300 -0.299 0.000 1.148 227 P CA 1.043 64.018 63.100 -0.207 0.000 0.803 227 P CB -0.207 31.389 31.700 -0.174 0.000 0.782 228 N N -1.158 117.219 118.700 -0.538 0.000 2.230 228 N HA 0.347 5.087 4.740 0.001 0.000 0.202 228 N C 0.304 175.477 175.510 -0.562 0.000 1.119 228 N CA 0.461 53.065 53.050 -0.744 0.000 0.851 228 N CB 0.091 37.646 38.487 -1.553 0.000 0.990 228 N HN -0.122 nan 8.380 nan 0.000 0.497 229 A N -0.025 122.603 122.820 -0.319 0.000 2.869 229 A HA -0.240 4.081 4.320 0.001 0.000 0.280 229 A C -0.641 176.978 177.584 0.059 0.000 1.458 229 A CA 0.677 52.662 52.037 -0.087 0.000 0.776 229 A CB -2.477 16.515 19.000 -0.012 0.000 1.028 229 A HN 0.329 nan 8.150 nan 0.000 0.547 230 Y N -0.371 119.856 120.300 -0.120 0.000 2.307 230 Y HA 0.541 5.091 4.550 0.001 0.000 0.324 230 Y C -1.491 174.301 175.900 -0.180 0.000 1.238 230 Y CA -2.358 55.616 58.100 -0.210 0.000 1.280 230 Y CB 0.292 38.475 38.460 -0.462 0.000 1.248 230 Y HN 0.295 nan 8.280 nan 0.000 0.508 231 P HA 0.222 nan 4.420 nan 0.000 0.282 231 P C -1.439 175.881 177.300 0.034 0.000 1.249 231 P CA -0.025 63.079 63.100 0.006 0.000 0.806 231 P CB 1.486 33.188 31.700 0.003 0.000 0.984 232 Y N 2.019 122.302 120.300 -0.028 0.000 2.656 232 Y HA 0.569 5.120 4.550 0.001 0.000 0.334 232 Y C -1.966 173.982 175.900 0.079 0.000 1.179 232 Y CA -1.207 56.859 58.100 -0.057 0.000 1.050 232 Y CB 1.701 40.048 38.460 -0.188 0.000 1.308 232 Y HN 0.253 nan 8.280 nan 0.000 0.456 233 L N 4.963 125.731 121.223 -0.757 0.000 2.441 233 L HA 0.430 4.771 4.340 0.001 0.000 0.270 233 L C -1.125 175.259 176.870 -0.809 0.000 0.973 233 L CA -0.455 54.086 54.840 -0.498 0.000 0.842 233 L CB 0.979 42.807 42.059 -0.384 0.000 1.239 233 L HN 0.789 nan 8.230 nan 0.000 0.406 234 D N 2.790 123.060 120.400 -0.215 0.000 2.478 234 D HA 0.094 4.735 4.640 0.001 0.000 0.269 234 D C 1.258 177.438 176.300 -0.200 0.000 1.232 234 D CA -0.318 53.629 54.000 -0.088 0.000 1.059 234 D CB 0.693 41.660 40.800 0.279 0.000 1.104 234 D HN 0.553 nan 8.370 nan 0.000 0.566 235 I N -0.622 119.854 120.570 -0.158 0.000 2.454 235 I HA -0.192 3.979 4.170 0.001 0.000 0.254 235 I C 0.748 176.785 176.117 -0.132 0.000 1.156 235 I CA 0.869 62.041 61.300 -0.213 0.000 1.433 235 I CB -0.254 37.653 38.000 -0.155 0.000 1.082 235 I HN 0.301 nan 8.210 nan 0.000 0.432 236 N N 1.444 120.109 118.700 -0.059 0.000 2.370 236 N HA -0.043 4.697 4.740 0.001 0.000 0.198 236 N C 0.278 175.775 175.510 -0.022 0.000 1.156 236 N CA 0.096 53.130 53.050 -0.028 0.000 0.839 236 N CB 0.099 38.587 38.487 0.002 0.000 0.989 236 N HN 0.267 nan 8.380 nan 0.000 0.468 237 N N 0.732 119.393 118.700 -0.066 0.000 2.776 237 N HA -0.272 4.469 4.740 0.001 0.000 0.250 237 N C -1.169 174.305 175.510 -0.060 0.000 1.112 237 N CA 0.507 53.506 53.050 -0.085 0.000 0.733 237 N CB -1.706 36.737 38.487 -0.073 0.000 1.097 237 N HN 0.466 nan 8.380 nan 0.000 0.558 238 H N 0.137 119.138 119.070 -0.114 0.000 2.527 238 H HA 0.417 4.974 4.556 0.001 0.000 0.321 238 H C -0.492 174.689 175.328 -0.246 0.000 1.087 238 H CA 0.100 56.033 56.048 -0.191 0.000 1.337 238 H CB 0.743 30.379 29.762 -0.210 0.000 1.440 238 H HN 0.191 nan 8.280 nan 0.000 0.490 239 S N 4.748 120.080 115.700 -0.613 0.000 2.537 239 S HA 0.281 4.752 4.470 0.001 0.000 0.275 239 S C -0.966 173.355 174.600 -0.466 0.000 1.272 239 S CA -0.376 57.601 58.200 -0.372 0.000 1.050 239 S CB 0.269 63.290 63.200 -0.299 0.000 0.961 239 S HN 0.443 nan 8.310 nan 0.000 0.496 240 Y N 0.647 120.941 120.300 -0.010 0.000 2.485 240 Y HA 0.758 5.308 4.550 0.001 0.000 0.345 240 Y C 0.771 176.677 175.900 0.010 0.000 0.998 240 Y CA -0.368 57.759 58.100 0.045 0.000 1.059 240 Y CB 2.335 40.863 38.460 0.114 0.000 1.234 240 Y HN 0.922 nan 8.280 nan 0.000 0.461 241 G N -0.050 108.839 108.800 0.147 0.000 2.341 241 G HA2 0.361 4.322 3.960 0.001 0.000 0.293 241 G HA3 0.361 4.322 3.960 0.001 0.000 0.293 241 G C -2.472 172.462 174.900 0.057 0.000 1.298 241 G CA -0.929 44.225 45.100 0.090 0.000 0.868 241 G HN 0.481 nan 8.290 nan 0.000 0.540 242 V N 0.761 120.708 119.914 0.055 0.000 2.407 242 V HA 0.713 4.834 4.120 0.001 0.000 0.291 242 V C 0.752 176.867 176.094 0.034 0.000 1.018 242 V CA -0.169 62.155 62.300 0.040 0.000 0.842 242 V CB 1.011 32.862 31.823 0.047 0.000 0.996 242 V HN 1.726 nan 8.190 nan 0.000 0.426 243 A N 4.845 127.663 122.820 -0.004 0.000 2.409 243 A HA 0.705 5.025 4.320 0.001 0.000 0.262 243 A C 0.525 178.081 177.584 -0.046 0.000 1.113 243 A CA 0.022 52.029 52.037 -0.049 0.000 0.790 243 A CB 0.355 19.308 19.000 -0.077 0.000 1.046 243 A HN 0.922 nan 8.150 nan 0.000 0.496 244 L N 1.845 123.014 121.223 -0.090 0.000 2.766 244 L HA 0.156 4.497 4.340 0.001 0.000 0.241 244 L C 1.278 178.087 176.870 -0.102 0.000 1.080 244 L CA 0.209 55.025 54.840 -0.041 0.000 0.909 244 L CB 0.234 42.340 42.059 0.077 0.000 1.277 244 L HN 0.649 nan 8.230 nan 0.000 0.510 245 S N 1.412 116.932 115.700 -0.301 0.000 2.465 245 S HA 0.090 4.561 4.470 0.001 0.000 0.280 245 S C 0.718 175.241 174.600 -0.128 0.000 1.232 245 S CA -0.113 57.932 58.200 -0.257 0.000 1.066 245 S CB -0.178 62.703 63.200 -0.530 0.000 0.929 245 S HN 0.458 nan 8.310 nan 0.000 0.494 246 N N 2.159 120.831 118.700 -0.047 0.000 2.782 246 N HA -0.151 4.590 4.740 0.001 0.000 0.251 246 N C -0.522 174.975 175.510 -0.021 0.000 1.101 246 N CA 1.010 54.046 53.050 -0.023 0.000 0.764 246 N CB -0.887 37.580 38.487 -0.033 0.000 1.122 246 N HN 0.668 nan 8.380 nan 0.000 0.561 247 R N 0.285 120.775 120.500 -0.018 0.000 2.778 247 R HA 0.430 4.771 4.340 0.001 0.000 0.277 247 R C 0.338 176.651 176.300 0.021 0.000 0.977 247 R CA -0.552 55.542 56.100 -0.010 0.000 0.950 247 R CB 1.744 32.026 30.300 -0.029 0.000 1.165 247 R HN 0.109 nan 8.270 nan 0.000 0.474 248 Q N 0.000 119.813 119.800 0.021 0.000 2.315 248 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 248 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 248 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 248 Q HN 0.000 nan 8.270 nan 0.000 0.481