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 1emc_1_B DATA FIRST_RESID 4 DATA SEQUENCE GEELFTGVVP ILVELDGDVN GHKFSVSGEG EGDATYGKLT LKFICTTGKL DATA SEQUENCE PVPWPTLVTT LXXXVQCFSR YPDHMKRHDF FKSAMPEGYV QERTIFFKDD DATA SEQUENCE GNYKTRAEVK FEGDTLVNRI ELKGIDFKED GNILGHKLEY NYNSHNVYIM DATA SEQUENCE ADKQKNGIKV NFKTRHNIED GSVQLADHYQ QNTPIGDGPV LLPDNHYLST DATA SEQUENCE QSALSKDPNE KRDHMVLLEF VTAAGIT 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 4 G C 0.000 175.021 174.900 0.202 0.000 0.946 4 G CA 0.000 45.154 45.100 0.090 0.000 0.502 5 E N 0.969 121.247 120.200 0.130 0.000 2.158 5 E HA 0.065 4.416 4.350 0.001 0.000 0.191 5 E C 2.129 178.819 176.600 0.150 0.000 0.982 5 E CA 1.464 57.963 56.400 0.164 0.000 0.823 5 E CB -0.026 29.702 29.700 0.047 0.000 0.766 5 E HN 0.421 nan 8.360 nan 0.000 0.468 6 E N 1.095 121.328 120.200 0.054 0.000 2.472 6 E HA -0.073 4.277 4.350 0.001 0.000 0.200 6 E C 1.790 178.366 176.600 -0.040 0.000 1.046 6 E CA 1.009 57.413 56.400 0.006 0.000 0.871 6 E CB -0.701 28.982 29.700 -0.028 0.000 0.806 6 E HN 0.392 nan 8.360 nan 0.000 0.533 7 L N -2.044 119.132 121.223 -0.078 0.000 2.446 7 L HA 0.245 4.586 4.340 0.001 0.000 0.219 7 L C 1.181 177.881 176.870 -0.282 0.000 1.116 7 L CA 0.261 54.913 54.840 -0.314 0.000 0.844 7 L CB 0.205 41.878 42.059 -0.643 0.000 0.970 7 L HN 0.264 nan 8.230 nan 0.000 0.457 8 F N -0.431 119.556 119.950 0.062 0.000 2.668 8 F HA 0.072 4.600 4.527 0.001 0.000 0.297 8 F C 2.032 177.882 175.800 0.083 0.000 1.124 8 F CA 0.034 58.099 58.000 0.109 0.000 1.353 8 F CB -0.373 38.665 39.000 0.063 0.000 0.992 8 F HN -0.008 nan 8.300 nan 0.000 0.524 9 T N -2.867 111.781 114.554 0.158 0.000 3.055 9 T HA 0.252 4.603 4.350 0.001 0.000 0.265 9 T C 1.230 175.984 174.700 0.091 0.000 1.111 9 T CA 0.731 62.890 62.100 0.099 0.000 1.118 9 T CB -0.051 68.848 68.868 0.051 0.000 0.909 9 T HN 0.271 nan 8.240 nan 0.000 0.501 10 G N 0.405 109.270 108.800 0.107 0.000 3.243 10 G HA2 0.564 4.525 3.960 0.001 0.000 0.248 10 G HA3 0.564 4.525 3.960 0.001 0.000 0.248 10 G C -1.267 173.713 174.900 0.134 0.000 1.267 10 G CA -0.721 44.438 45.100 0.099 0.000 0.906 10 G HN 0.166 nan 8.290 nan 0.000 0.592 11 V N 0.322 120.295 119.914 0.099 0.000 2.498 11 V HA 0.440 4.561 4.120 0.001 0.000 0.279 11 V C -0.183 175.966 176.094 0.093 0.000 1.048 11 V CA -0.304 62.047 62.300 0.084 0.000 0.967 11 V CB 1.122 32.970 31.823 0.042 0.000 0.988 11 V HN 0.383 nan 8.190 nan 0.000 0.473 12 V N 7.588 127.575 119.914 0.121 0.000 2.448 12 V HA 0.389 4.510 4.120 0.001 0.000 0.295 12 V C -2.412 173.725 176.094 0.072 0.000 1.025 12 V CA -2.054 60.350 62.300 0.174 0.000 0.859 12 V CB 1.989 34.063 31.823 0.417 0.000 0.988 12 V HN 0.742 nan 8.190 nan 0.000 0.431 13 P HA 0.400 nan 4.420 nan 0.000 0.271 13 P C -0.803 176.513 177.300 0.026 0.000 1.216 13 P CA 0.049 63.154 63.100 0.009 0.000 0.776 13 P CB 0.628 32.340 31.700 0.020 0.000 0.881 14 I N 2.590 123.146 120.570 -0.023 0.000 2.646 14 I HA 0.493 4.664 4.170 0.001 0.000 0.299 14 I C -0.545 175.570 176.117 -0.004 0.000 1.036 14 I CA -0.945 60.361 61.300 0.009 0.000 1.074 14 I CB 1.890 39.882 38.000 -0.013 0.000 1.258 14 I HN 0.114 nan 8.210 nan 0.000 0.430 15 L N 6.180 127.416 121.223 0.022 0.000 2.409 15 L HA 0.677 5.017 4.340 0.001 0.000 0.272 15 L C -1.131 175.779 176.870 0.065 0.000 0.980 15 L CA -0.425 54.432 54.840 0.028 0.000 0.826 15 L CB 1.971 44.043 42.059 0.022 0.000 1.268 15 L HN 0.309 nan 8.230 nan 0.000 0.407 16 V N 3.433 123.412 119.914 0.108 0.000 2.656 16 V HA 0.656 4.777 4.120 0.001 0.000 0.307 16 V C -0.862 175.329 176.094 0.160 0.000 1.051 16 V CA -0.618 61.781 62.300 0.165 0.000 0.893 16 V CB 1.989 34.001 31.823 0.316 0.000 0.999 16 V HN 0.703 nan 8.190 nan 0.000 0.426 17 E N 3.025 123.295 120.200 0.117 0.000 2.263 17 E HA 0.700 5.051 4.350 0.001 0.000 0.268 17 E C -1.397 175.241 176.600 0.063 0.000 0.884 17 E CA -0.303 56.152 56.400 0.092 0.000 0.766 17 E CB 2.388 32.124 29.700 0.059 0.000 1.196 17 E HN 0.682 nan 8.360 nan 0.000 0.416 18 L N 2.329 123.583 121.223 0.051 0.000 2.410 18 L HA 0.648 4.989 4.340 0.001 0.000 0.270 18 L C -1.462 175.354 176.870 -0.091 0.000 0.983 18 L CA -0.464 54.369 54.840 -0.011 0.000 0.822 18 L CB 1.528 43.593 42.059 0.010 0.000 1.285 18 L HN 0.419 nan 8.230 nan 0.000 0.409 19 D N 3.638 123.942 120.400 -0.161 0.000 2.502 19 D HA 0.624 5.264 4.640 0.001 0.000 0.249 19 D C -0.605 175.455 176.300 -0.400 0.000 1.092 19 D CA -0.079 53.767 54.000 -0.258 0.000 0.839 19 D CB 2.388 43.096 40.800 -0.154 0.000 1.264 19 D HN 0.804 nan 8.370 nan 0.000 0.511 20 G N 0.876 109.218 108.800 -0.762 0.000 2.733 20 G HA2 0.477 4.438 3.960 0.001 0.000 0.288 20 G HA3 0.477 4.438 3.960 0.001 0.000 0.288 20 G C -1.615 172.898 174.900 -0.644 0.000 1.373 20 G CA -0.391 44.234 45.100 -0.791 0.000 0.895 20 G HN 0.339 nan 8.290 nan 0.000 0.479 21 D N -0.575 119.654 120.400 -0.285 0.000 2.890 21 D HA 0.423 5.064 4.640 0.001 0.000 0.233 21 D C -1.488 174.865 176.300 0.088 0.000 1.306 21 D CA -0.219 53.750 54.000 -0.052 0.000 0.929 21 D CB 2.260 43.032 40.800 -0.048 0.000 1.512 21 D HN 0.202 nan 8.370 nan 0.000 0.568 22 V N 4.503 124.543 119.914 0.209 0.000 2.409 22 V HA 0.287 4.408 4.120 0.001 0.000 0.290 22 V C 0.122 176.380 176.094 0.272 0.000 1.017 22 V CA -0.783 61.656 62.300 0.231 0.000 0.841 22 V CB 1.208 33.105 31.823 0.123 0.000 1.003 22 V HN 0.688 nan 8.190 nan 0.000 0.426 23 N N 4.134 122.975 118.700 0.234 0.000 2.721 23 N HA -0.220 4.520 4.740 0.001 0.000 0.249 23 N C 1.169 176.622 175.510 -0.096 0.000 1.072 23 N CA 1.920 55.053 53.050 0.138 0.000 0.710 23 N CB -1.079 37.544 38.487 0.227 0.000 0.993 23 N HN 1.473 nan 8.380 nan 0.000 0.547 24 G N -2.312 106.442 108.800 -0.076 0.000 2.213 24 G HA2 -0.319 3.642 3.960 0.001 0.000 0.236 24 G HA3 -0.319 3.642 3.960 0.001 0.000 0.236 24 G C -0.189 174.600 174.900 -0.186 0.000 0.991 24 G CA 0.254 45.258 45.100 -0.161 0.000 0.629 24 G HN 0.703 nan 8.290 nan 0.000 0.517 25 H N 1.436 120.543 119.070 0.061 0.000 2.800 25 H HA 0.570 5.126 4.556 0.001 0.000 0.291 25 H C 0.373 175.775 175.328 0.125 0.000 1.076 25 H CA 0.160 56.255 56.048 0.079 0.000 1.452 25 H CB 0.785 30.590 29.762 0.071 0.000 1.461 25 H HN 0.252 nan 8.280 nan 0.000 0.488 26 K N 3.855 124.365 120.400 0.184 0.000 2.159 26 K HA 0.458 4.779 4.320 0.001 0.000 0.266 26 K C -0.943 175.757 176.600 0.167 0.000 0.975 26 K CA -0.680 55.652 56.287 0.075 0.000 0.865 26 K CB 1.291 33.786 32.500 -0.009 0.000 1.087 26 K HN 0.504 nan 8.250 nan 0.000 0.446 27 F N -2.154 117.776 119.950 -0.033 0.000 2.711 27 F HA 0.671 5.199 4.527 0.001 0.000 0.313 27 F C -1.166 174.606 175.800 -0.046 0.000 1.141 27 F CA -0.912 57.059 58.000 -0.047 0.000 0.941 27 F CB 1.514 40.459 39.000 -0.092 0.000 1.349 27 F HN 0.287 nan 8.300 nan 0.000 0.464 28 S N 0.740 116.515 115.700 0.125 0.000 2.546 28 S HA 0.848 5.319 4.470 0.001 0.000 0.274 28 S C -1.467 173.247 174.600 0.190 0.000 1.121 28 S CA -0.734 57.491 58.200 0.041 0.000 0.887 28 S CB 2.133 65.342 63.200 0.016 0.000 1.094 28 S HN 0.670 nan 8.310 nan 0.000 0.474 29 V N 1.371 121.393 119.914 0.179 0.000 2.962 29 V HA 0.788 4.908 4.120 0.001 0.000 0.313 29 V C -0.467 175.771 176.094 0.241 0.000 1.099 29 V CA -0.563 61.897 62.300 0.268 0.000 0.971 29 V CB 2.390 34.401 31.823 0.313 0.000 1.028 29 V HN 0.847 nan 8.190 nan 0.000 0.430 30 S N 0.465 116.339 115.700 0.291 0.000 2.549 30 S HA 0.907 5.377 4.470 0.001 0.000 0.280 30 S C -0.198 174.577 174.600 0.291 0.000 1.109 30 S CA -0.314 58.026 58.200 0.233 0.000 0.905 30 S CB 2.052 65.340 63.200 0.146 0.000 1.081 30 S HN 1.264 nan 8.310 nan 0.000 0.477 31 G N 1.142 110.076 108.800 0.223 0.000 2.696 31 G HA2 0.711 4.672 3.960 0.001 0.000 0.295 31 G HA3 0.711 4.672 3.960 0.001 0.000 0.295 31 G C -1.906 172.945 174.900 -0.081 0.000 1.398 31 G CA -0.622 44.489 45.100 0.018 0.000 0.920 31 G HN 0.554 nan 8.290 nan 0.000 0.492 32 E N -0.817 119.250 120.200 -0.221 0.000 2.383 32 E HA 0.729 5.080 4.350 0.001 0.000 0.275 32 E C -0.084 176.385 176.600 -0.219 0.000 0.918 32 E CA -0.718 55.592 56.400 -0.149 0.000 0.764 32 E CB 2.834 32.474 29.700 -0.102 0.000 1.252 32 E HN 1.041 nan 8.360 nan 0.000 0.449 33 G N 0.957 109.658 108.800 -0.165 0.000 2.356 33 G HA2 0.350 4.311 3.960 0.001 0.000 0.281 33 G HA3 0.350 4.311 3.960 0.001 0.000 0.281 33 G C -1.724 173.076 174.900 -0.167 0.000 1.246 33 G CA -0.701 44.286 45.100 -0.187 0.000 0.889 33 G HN 0.549 nan 8.290 nan 0.000 0.486 34 E N -1.408 118.663 120.200 -0.215 0.000 2.430 34 E HA 0.631 4.982 4.350 0.001 0.000 0.279 34 E C -0.593 175.754 176.600 -0.421 0.000 1.003 34 E CA -1.053 55.197 56.400 -0.250 0.000 0.801 34 E CB 2.170 31.781 29.700 -0.150 0.000 1.313 34 E HN 1.244 nan 8.360 nan 0.000 0.459 35 G N 0.376 108.794 108.800 -0.635 0.000 2.638 35 G HA2 0.422 4.383 3.960 0.001 0.000 0.302 35 G HA3 0.422 4.383 3.960 0.001 0.000 0.302 35 G C -1.605 173.087 174.900 -0.347 0.000 1.365 35 G CA -0.490 44.075 45.100 -0.893 0.000 0.987 35 G HN 0.402 nan 8.290 nan 0.000 0.495 36 D N 1.744 122.092 120.400 -0.086 0.000 2.462 36 D HA 0.458 5.099 4.640 0.001 0.000 0.249 36 D C 1.374 177.799 176.300 0.208 0.000 1.117 36 D CA -0.066 54.012 54.000 0.130 0.000 0.900 36 D CB 1.417 42.319 40.800 0.170 0.000 1.039 36 D HN 0.375 nan 8.370 nan 0.000 0.516 37 A N 2.362 125.401 122.820 0.366 0.000 1.958 37 A HA -0.213 4.107 4.320 0.001 0.000 0.221 37 A C 2.028 179.652 177.584 0.068 0.000 1.178 37 A CA 1.884 54.081 52.037 0.267 0.000 0.642 37 A CB -0.466 18.690 19.000 0.260 0.000 0.816 37 A HN 0.538 nan 8.150 nan 0.000 0.453 38 T N -1.734 112.789 114.554 -0.052 0.000 2.849 38 T HA -0.146 4.204 4.350 0.001 0.000 0.270 38 T C 0.967 175.283 174.700 -0.641 0.000 1.066 38 T CA 1.785 63.672 62.100 -0.356 0.000 1.130 38 T CB -0.348 68.228 68.868 -0.486 0.000 0.864 38 T HN 0.662 nan 8.240 nan 0.000 0.481 39 Y N -0.396 119.983 120.300 0.132 0.000 2.500 39 Y HA 0.461 5.011 4.550 0.001 0.000 0.246 39 Y C 1.626 177.642 175.900 0.193 0.000 1.146 39 Y CA -0.908 57.286 58.100 0.157 0.000 1.230 39 Y CB 0.062 38.631 38.460 0.181 0.000 1.214 39 Y HN 0.201 nan 8.280 nan 0.000 0.526 40 G N 1.593 110.506 108.800 0.189 0.000 2.273 40 G HA2 -0.352 3.608 3.960 0.001 0.000 0.280 40 G HA3 -0.352 3.608 3.960 0.001 0.000 0.280 40 G C 0.142 175.105 174.900 0.105 0.000 1.047 40 G CA 0.531 45.728 45.100 0.163 0.000 0.869 40 G HN 0.357 nan 8.290 nan 0.000 0.502 41 K N -0.404 120.015 120.400 0.031 0.000 2.159 41 K HA 0.788 5.108 4.320 0.001 0.000 0.266 41 K C -0.108 176.303 176.600 -0.316 0.000 0.975 41 K CA -0.909 55.205 56.287 -0.289 0.000 0.865 41 K CB 0.705 33.124 32.500 -0.136 0.000 1.087 41 K HN 0.168 nan 8.250 nan 0.000 0.446 42 L N 2.883 123.842 121.223 -0.439 0.000 2.431 42 L HA 0.447 4.787 4.340 0.001 0.000 0.266 42 L C -1.117 175.573 176.870 -0.300 0.000 0.978 42 L CA -0.726 53.910 54.840 -0.341 0.000 0.822 42 L CB 2.685 44.597 42.059 -0.244 0.000 1.310 42 L HN 0.735 nan 8.230 nan 0.000 0.409 43 T N 3.912 118.312 114.554 -0.256 0.000 2.881 43 T HA 0.670 5.020 4.350 0.001 0.000 0.291 43 T C -0.932 173.633 174.700 -0.224 0.000 0.990 43 T CA -0.562 61.413 62.100 -0.208 0.000 0.976 43 T CB 1.769 70.533 68.868 -0.173 0.000 0.970 43 T HN 0.084 nan 8.240 nan 0.000 0.438 44 L N 2.564 123.642 121.223 -0.241 0.000 2.445 44 L HA 0.639 4.980 4.340 0.001 0.000 0.262 44 L C -0.353 176.196 176.870 -0.536 0.000 0.974 44 L CA -0.751 53.832 54.840 -0.428 0.000 0.822 44 L CB 2.331 44.109 42.059 -0.468 0.000 1.339 44 L HN 0.648 nan 8.230 nan 0.000 0.409 45 K N 2.156 122.158 120.400 -0.664 0.000 2.397 45 K HA 0.713 5.034 4.320 0.001 0.000 0.253 45 K C -1.750 174.460 176.600 -0.649 0.000 0.932 45 K CA -0.353 55.650 56.287 -0.473 0.000 0.795 45 K CB 1.585 33.961 32.500 -0.208 0.000 1.159 45 K HN 0.276 nan 8.250 nan 0.000 0.424 46 F N 3.952 123.872 119.950 -0.050 0.000 2.546 46 F HA 0.561 5.088 4.527 0.001 0.000 0.320 46 F C -0.000 175.848 175.800 0.080 0.000 1.076 46 F CA -1.026 56.994 58.000 0.032 0.000 0.928 46 F CB 1.431 40.480 39.000 0.081 0.000 1.189 46 F HN 0.143 nan 8.300 nan 0.000 0.465 47 I N 1.319 122.138 120.570 0.415 0.000 2.647 47 I HA 0.213 4.384 4.170 0.001 0.000 0.295 47 I C -0.905 175.495 176.117 0.473 0.000 1.078 47 I CA -0.749 60.789 61.300 0.395 0.000 1.048 47 I CB 1.646 39.776 38.000 0.216 0.000 1.239 47 I HN 0.592 nan 8.210 nan 0.000 0.421 48 C N 5.038 124.614 119.300 0.461 0.000 2.281 48 C HA 0.311 4.772 4.460 0.001 0.000 0.336 48 C C 1.854 176.966 174.990 0.204 0.000 1.217 48 C CA 0.010 59.209 59.018 0.303 0.000 1.730 48 C CB -0.646 27.208 27.740 0.189 0.000 2.338 48 C HN 1.008 nan 8.230 nan 0.000 0.521 49 T N 0.854 115.512 114.554 0.173 0.000 3.055 49 T HA -0.115 4.236 4.350 0.001 0.000 0.265 49 T C 1.303 176.060 174.700 0.095 0.000 1.111 49 T CA 1.637 63.809 62.100 0.120 0.000 1.118 49 T CB -0.424 68.505 68.868 0.102 0.000 0.909 49 T HN 0.834 nan 8.240 nan 0.000 0.501 50 T N -2.023 112.594 114.554 0.105 0.000 3.107 50 T HA 0.582 4.933 4.350 0.001 0.000 0.249 50 T C 1.380 176.122 174.700 0.070 0.000 1.096 50 T CA 0.218 62.369 62.100 0.085 0.000 1.012 50 T CB -0.152 68.781 68.868 0.107 0.000 0.977 50 T HN 0.889 nan 8.240 nan 0.000 0.527 51 G N 1.588 110.431 108.800 0.072 0.000 2.637 51 G HA2 -0.066 3.894 3.960 0.001 0.000 0.211 51 G HA3 -0.066 3.894 3.960 0.001 0.000 0.211 51 G C -1.311 173.614 174.900 0.042 0.000 1.213 51 G CA -0.873 44.258 45.100 0.051 0.000 1.207 51 G HN 0.483 nan 8.290 nan 0.000 0.559 52 K N 0.586 120.987 120.400 0.003 0.000 2.258 52 K HA 0.559 4.880 4.320 0.001 0.000 0.284 52 K C -0.200 176.328 176.600 -0.119 0.000 1.051 52 K CA -0.572 55.691 56.287 -0.040 0.000 0.923 52 K CB 1.973 34.433 32.500 -0.067 0.000 1.046 52 K HN 0.429 nan 8.250 nan 0.000 0.474 53 L N 6.653 127.746 121.223 -0.216 0.000 2.477 53 L HA 0.052 4.393 4.340 0.001 0.000 0.272 53 L C -1.339 175.280 176.870 -0.419 0.000 1.157 53 L CA -0.877 53.675 54.840 -0.480 0.000 0.889 53 L CB 0.589 42.139 42.059 -0.847 0.000 1.158 53 L HN 0.594 nan 8.230 nan 0.000 0.473 54 P HA -0.051 nan 4.420 nan 0.000 0.229 54 P C -0.090 177.024 177.300 -0.310 0.000 1.160 54 P CA 0.681 63.571 63.100 -0.350 0.000 0.777 54 P CB 0.038 31.512 31.700 -0.376 0.000 0.814 55 V N -4.575 115.016 119.914 -0.538 0.000 2.769 55 V HA 0.624 4.744 4.120 0.001 0.000 0.312 55 V C -2.964 172.814 176.094 -0.527 0.000 1.058 55 V CA -3.443 58.501 62.300 -0.593 0.000 0.952 55 V CB 0.953 32.437 31.823 -0.565 0.000 1.019 55 V HN -0.298 nan 8.190 nan 0.000 0.445 56 P HA 0.117 nan 4.420 nan 0.000 0.266 56 P C -0.122 177.118 177.300 -0.100 0.000 1.195 56 P CA 0.368 63.331 63.100 -0.228 0.000 0.768 56 P CB 0.367 31.948 31.700 -0.199 0.000 0.838 57 W N 4.195 125.530 121.300 0.059 0.000 2.338 57 W HA -0.118 4.543 4.660 0.001 0.000 0.304 57 W C -0.642 175.928 176.519 0.086 0.000 1.212 57 W CA 1.356 58.753 57.345 0.086 0.000 1.264 57 W CB -2.192 27.407 29.460 0.233 0.000 1.142 57 W HN 0.574 nan 8.180 nan 0.000 0.512 58 P HA -0.179 nan 4.420 nan 0.000 0.221 58 P C 1.588 179.111 177.300 0.372 0.000 1.145 58 P CA 2.494 65.826 63.100 0.386 0.000 0.795 58 P CB -0.436 31.494 31.700 0.384 0.000 0.775 59 T N -3.747 110.911 114.554 0.174 0.000 2.995 59 T HA -0.019 4.331 4.350 0.001 0.000 0.269 59 T C 1.482 176.404 174.700 0.369 0.000 1.091 59 T CA 0.828 63.051 62.100 0.205 0.000 1.128 59 T CB -0.939 67.965 68.868 0.060 0.000 0.891 59 T HN 0.075 nan 8.240 nan 0.000 0.492 60 L N 0.515 121.883 121.223 0.242 0.000 2.585 60 L HA 0.246 4.587 4.340 0.001 0.000 0.226 60 L C 2.489 179.438 176.870 0.132 0.000 1.113 60 L CA -0.175 54.768 54.840 0.172 0.000 0.876 60 L CB -0.162 41.925 42.059 0.046 0.000 1.072 60 L HN 0.099 nan 8.230 nan 0.000 0.468 61 V N 0.630 120.638 119.914 0.156 0.000 2.252 61 V HA -0.358 3.763 4.120 0.001 0.000 0.249 61 V C 2.773 178.894 176.094 0.045 0.000 1.056 61 V CA 2.811 65.103 62.300 -0.014 0.000 1.022 61 V CB -0.928 30.663 31.823 -0.387 0.000 0.641 61 V HN 0.703 nan 8.190 nan 0.000 0.445 62 T N -3.558 111.135 114.554 0.230 0.000 2.962 62 T HA -0.155 4.195 4.350 0.001 0.000 0.270 62 T C 1.643 176.490 174.700 0.246 0.000 1.088 62 T CA 1.801 64.072 62.100 0.285 0.000 1.127 62 T CB -0.429 68.739 68.868 0.501 0.000 0.883 62 T HN 0.495 nan 8.240 nan 0.000 0.493 63 T N 1.741 116.419 114.554 0.207 0.000 2.852 63 T HA 0.326 4.676 4.350 0.001 0.000 0.256 63 T C 0.990 175.742 174.700 0.087 0.000 1.038 63 T CA 0.185 62.378 62.100 0.155 0.000 1.141 63 T CB -0.265 68.679 68.868 0.126 0.000 0.869 63 T HN 0.291 nan 8.240 nan 0.000 0.439 69 Q N 0.033 119.735 119.800 -0.164 0.000 2.561 69 Q HA -0.153 4.187 4.340 0.001 0.000 0.217 69 Q C 1.864 177.451 176.000 -0.689 0.000 0.980 69 Q CA 1.516 57.012 55.803 -0.511 0.000 0.927 69 Q CB -0.246 27.936 28.738 -0.925 0.000 0.980 69 Q HN 1.043 nan 8.270 nan 0.000 0.525 70 C N -2.038 116.989 119.300 -0.455 0.000 2.576 70 C HA 0.151 4.612 4.460 0.001 0.000 0.267 70 C C 1.155 175.650 174.990 -0.826 0.000 1.364 70 C CA -0.591 58.106 59.018 -0.534 0.000 1.723 70 C CB -1.233 26.257 27.740 -0.418 0.000 1.778 70 C HN 0.224 nan 8.230 nan 0.000 0.572 71 F N 1.718 121.521 119.950 -0.245 0.000 2.641 71 F HA 0.295 4.823 4.527 0.001 0.000 0.302 71 F C 1.355 177.104 175.800 -0.086 0.000 1.098 71 F CA -0.260 57.656 58.000 -0.140 0.000 1.318 71 F CB -0.337 38.642 39.000 -0.035 0.000 1.035 71 F HN 0.040 nan 8.300 nan 0.000 0.551 72 S N 0.639 116.358 115.700 0.032 0.000 2.585 72 S HA 0.237 4.708 4.470 0.001 0.000 0.273 72 S C 0.451 175.127 174.600 0.126 0.000 1.339 72 S CA -0.585 57.660 58.200 0.075 0.000 1.028 72 S CB 0.852 64.109 63.200 0.095 0.000 0.906 72 S HN 0.224 nan 8.310 nan 0.000 0.528 73 R N 1.326 121.872 120.500 0.076 0.000 2.265 73 R HA 0.246 4.587 4.340 0.001 0.000 0.314 73 R C -1.679 174.651 176.300 0.050 0.000 1.053 73 R CA -0.148 55.994 56.100 0.071 0.000 0.931 73 R CB 0.323 30.651 30.300 0.047 0.000 1.024 73 R HN 0.601 nan 8.270 nan 0.000 0.457 74 Y N 5.504 125.776 120.300 -0.047 0.000 2.345 74 Y HA 0.313 4.864 4.550 0.001 0.000 0.331 74 Y C -1.829 174.026 175.900 -0.075 0.000 0.959 74 Y CA -2.215 55.841 58.100 -0.072 0.000 1.204 74 Y CB 1.748 40.163 38.460 -0.075 0.000 1.135 74 Y HN 0.603 nan 8.280 nan 0.000 0.477 75 P HA -0.091 nan 4.420 nan 0.000 0.269 75 P C 0.479 177.804 177.300 0.041 0.000 1.205 75 P CA 0.453 63.571 63.100 0.030 0.000 0.780 75 P CB 0.885 32.602 31.700 0.028 0.000 0.858 76 D N 0.532 120.996 120.400 0.107 0.000 2.123 76 D HA -0.245 4.396 4.640 0.001 0.000 0.196 76 D C 1.580 177.942 176.300 0.103 0.000 0.992 76 D CA 1.307 55.363 54.000 0.094 0.000 0.833 76 D CB -0.178 40.677 40.800 0.093 0.000 0.954 76 D HN 0.554 nan 8.370 nan 0.000 0.455 77 H N -0.664 118.431 119.070 0.041 0.000 2.545 77 H HA 0.014 4.571 4.556 0.001 0.000 0.282 77 H C 1.321 176.701 175.328 0.087 0.000 1.020 77 H CA 0.629 56.706 56.048 0.049 0.000 1.243 77 H CB -0.399 29.385 29.762 0.037 0.000 1.377 77 H HN 0.315 nan 8.280 nan 0.000 0.581 78 M N 0.449 119.845 119.600 -0.339 0.000 2.356 78 M HA 0.128 4.608 4.480 0.001 0.000 0.262 78 M C 1.277 177.612 176.300 0.059 0.000 1.097 78 M CA -0.055 55.162 55.300 -0.139 0.000 0.991 78 M CB 0.512 32.932 32.600 -0.301 0.000 1.450 78 M HN 0.060 nan 8.290 nan 0.000 0.495 79 K N 0.483 120.877 120.400 -0.010 0.000 2.362 79 K HA -0.064 4.257 4.320 0.001 0.000 0.200 79 K C 1.422 177.915 176.600 -0.178 0.000 1.046 79 K CA 0.839 57.077 56.287 -0.081 0.000 0.952 79 K CB 0.066 32.533 32.500 -0.055 0.000 0.753 79 K HN 0.389 nan 8.250 nan 0.000 0.466 80 R N -0.302 120.070 120.500 -0.213 0.000 2.313 80 R HA -0.017 4.324 4.340 0.001 0.000 0.199 80 R C 0.579 176.554 176.300 -0.543 0.000 0.958 80 R CA 0.591 56.482 56.100 -0.349 0.000 1.047 80 R CB 0.011 30.092 30.300 -0.365 0.000 0.955 80 R HN 0.315 nan 8.270 nan 0.000 0.481 81 H N -0.861 118.111 119.070 -0.163 0.000 2.542 81 H HA 0.111 4.667 4.556 0.001 0.000 0.283 81 H C -0.397 174.755 175.328 -0.294 0.000 1.059 81 H CA -0.237 55.709 56.048 -0.169 0.000 1.162 81 H CB 0.375 30.021 29.762 -0.193 0.000 1.539 81 H HN -0.066 nan 8.280 nan 0.000 0.543 82 D N 0.592 120.728 120.400 -0.440 0.000 2.522 82 D HA -0.054 4.587 4.640 0.001 0.000 0.218 82 D C 0.833 176.956 176.300 -0.294 0.000 1.149 82 D CA -0.272 53.343 54.000 -0.641 0.000 0.981 82 D CB -0.306 40.038 40.800 -0.760 0.000 1.041 82 D HN 0.227 nan 8.370 nan 0.000 0.518 83 F N 3.341 123.063 119.950 -0.379 0.000 2.069 83 F HA -0.219 4.309 4.527 0.001 0.000 0.298 83 F C 1.362 177.016 175.800 -0.243 0.000 1.113 83 F CA 1.535 59.319 58.000 -0.360 0.000 1.214 83 F CB -0.376 38.296 39.000 -0.546 0.000 0.978 83 F HN 0.197 nan 8.300 nan 0.000 0.474 84 F N 1.104 120.906 119.950 -0.247 0.000 2.063 84 F HA -0.252 4.275 4.527 0.001 0.000 0.298 84 F C 2.426 178.126 175.800 -0.166 0.000 1.109 84 F CA 2.123 59.983 58.000 -0.234 0.000 1.212 84 F CB -1.278 37.691 39.000 -0.051 0.000 0.973 84 F HN -0.070 nan 8.300 nan 0.000 0.480 85 K N 0.173 120.549 120.400 -0.041 0.000 2.155 85 K HA -0.083 4.238 4.320 0.001 0.000 0.203 85 K C 2.228 178.824 176.600 -0.006 0.000 1.052 85 K CA 1.351 57.611 56.287 -0.045 0.000 0.948 85 K CB -0.378 32.017 32.500 -0.176 0.000 0.728 85 K HN 0.348 nan 8.250 nan 0.000 0.448 86 S N 0.828 116.446 115.700 -0.137 0.000 2.423 86 S HA -0.058 4.413 4.470 0.001 0.000 0.231 86 S C 2.092 176.611 174.600 -0.136 0.000 1.014 86 S CA 0.854 58.975 58.200 -0.132 0.000 0.965 86 S CB -0.089 63.011 63.200 -0.167 0.000 0.785 86 S HN 0.262 nan 8.310 nan 0.000 0.495 87 A N 0.993 123.681 122.820 -0.221 0.000 2.208 87 A HA 0.398 4.719 4.320 0.001 0.000 0.209 87 A C 1.013 178.601 177.584 0.007 0.000 1.161 87 A CA 0.167 52.117 52.037 -0.145 0.000 0.782 87 A CB -0.331 18.525 19.000 -0.239 0.000 0.816 87 A HN 0.449 nan 8.150 nan 0.000 0.477 88 M N 0.113 119.756 119.600 0.073 0.000 2.255 88 M HA 0.214 4.694 4.480 0.001 0.000 0.336 88 M C -1.623 174.737 176.300 0.100 0.000 1.135 88 M CA -2.360 53.040 55.300 0.165 0.000 1.145 88 M CB 0.215 33.038 32.600 0.372 0.000 1.473 88 M HN -0.014 nan 8.290 nan 0.000 0.462 89 P HA 0.023 nan 4.420 nan 0.000 0.245 89 P C 0.381 177.761 177.300 0.133 0.000 1.206 89 P CA 0.804 64.017 63.100 0.188 0.000 0.781 89 P CB 0.314 32.035 31.700 0.036 0.000 0.994 90 E N 0.543 120.782 120.200 0.065 0.000 2.153 90 E HA 0.117 4.468 4.350 0.001 0.000 0.194 90 E C 1.384 177.997 176.600 0.021 0.000 0.988 90 E CA 1.354 57.778 56.400 0.041 0.000 0.811 90 E CB -0.672 29.049 29.700 0.035 0.000 0.746 90 E HN 0.351 nan 8.360 nan 0.000 0.466 91 G N -0.775 108.028 108.800 0.005 0.000 2.610 91 G HA2 -0.056 3.905 3.960 0.001 0.000 0.304 91 G HA3 -0.056 3.905 3.960 0.001 0.000 0.304 91 G C -1.138 173.772 174.900 0.017 0.000 1.309 91 G CA -0.542 44.497 45.100 -0.102 0.000 0.906 91 G HN 0.270 nan 8.290 nan 0.000 0.521 92 Y N -3.396 116.955 120.300 0.085 0.000 2.625 92 Y HA 0.774 5.324 4.550 0.000 0.000 0.338 92 Y C -0.267 175.725 175.900 0.155 0.000 1.123 92 Y CA -1.579 56.613 58.100 0.153 0.000 1.046 92 Y CB 0.907 39.521 38.460 0.256 0.000 1.299 92 Y HN 0.808 nan 8.280 nan 0.000 0.464 93 V N 2.402 122.570 119.914 0.423 0.000 2.472 93 V HA 0.440 4.561 4.120 0.001 0.000 0.290 93 V C -0.581 175.732 176.094 0.365 0.000 1.037 93 V CA -0.585 61.895 62.300 0.299 0.000 0.908 93 V CB 1.413 33.349 31.823 0.189 0.000 0.985 93 V HN 0.832 nan 8.190 nan 0.000 0.454 94 Q N 3.237 123.229 119.800 0.319 0.000 2.330 94 Q HA 0.524 4.864 4.340 0.001 0.000 0.269 94 Q C -1.075 175.041 176.000 0.193 0.000 1.022 94 Q CA -0.501 55.474 55.803 0.287 0.000 0.796 94 Q CB 1.856 30.811 28.738 0.362 0.000 1.271 94 Q HN 0.826 nan 8.270 nan 0.000 0.450 95 E N 2.953 123.247 120.200 0.156 0.000 2.277 95 E HA 0.637 4.988 4.350 0.001 0.000 0.266 95 E C -1.052 175.616 176.600 0.114 0.000 0.901 95 E CA -0.919 55.553 56.400 0.119 0.000 0.782 95 E CB 2.393 32.149 29.700 0.094 0.000 1.228 95 E HN 0.418 nan 8.360 nan 0.000 0.424 96 R N 0.431 120.984 120.500 0.088 0.000 2.680 96 R HA 0.480 4.820 4.340 0.001 0.000 0.269 96 R C -1.390 174.907 176.300 -0.005 0.000 1.026 96 R CA -0.772 55.365 56.100 0.062 0.000 0.889 96 R CB 2.534 32.877 30.300 0.071 0.000 1.241 96 R HN 0.417 nan 8.270 nan 0.000 0.463 97 T N 2.343 116.855 114.554 -0.069 0.000 2.881 97 T HA 0.491 4.842 4.350 0.001 0.000 0.291 97 T C -0.380 174.067 174.700 -0.422 0.000 0.990 97 T CA -0.480 61.456 62.100 -0.274 0.000 0.976 97 T CB 0.956 69.620 68.868 -0.340 0.000 0.970 97 T HN 0.301 nan 8.240 nan 0.000 0.438 98 I N 3.671 123.926 120.570 -0.525 0.000 2.355 98 I HA 0.410 4.581 4.170 0.001 0.000 0.288 98 I C -0.878 174.796 176.117 -0.738 0.000 0.999 98 I CA -0.754 60.130 61.300 -0.695 0.000 1.163 98 I CB 0.960 38.510 38.000 -0.750 0.000 1.316 98 I HN 0.540 nan 8.210 nan 0.000 0.454 99 F N 6.347 126.076 119.950 -0.369 0.000 2.371 99 F HA 0.383 4.910 4.527 0.000 0.000 0.363 99 F C -0.062 175.529 175.800 -0.349 0.000 1.122 99 F CA -0.424 57.424 58.000 -0.254 0.000 1.129 99 F CB 0.344 39.285 39.000 -0.099 0.000 1.173 99 F HN 0.211 nan 8.300 nan 0.000 0.489 100 F N 2.838 122.765 119.950 -0.038 0.000 2.420 100 F HA 0.237 4.765 4.527 0.001 0.000 0.352 100 F C 0.759 176.558 175.800 -0.001 0.000 1.108 100 F CA -0.817 57.162 58.000 -0.035 0.000 1.162 100 F CB 0.833 39.797 39.000 -0.060 0.000 1.118 100 F HN 0.334 nan 8.300 nan 0.000 0.510 101 K N 3.922 124.414 120.400 0.153 0.000 2.453 101 K HA -0.055 4.265 4.320 0.001 0.000 0.280 101 K C -0.102 176.551 176.600 0.089 0.000 1.045 101 K CA 0.454 56.796 56.287 0.092 0.000 1.059 101 K CB 0.082 32.622 32.500 0.066 0.000 0.901 101 K HN 0.719 nan 8.250 nan 0.000 0.475 102 D N 1.807 122.237 120.400 0.050 0.000 3.090 102 D HA -0.191 4.450 4.640 0.001 0.000 0.215 102 D C -0.482 175.832 176.300 0.024 0.000 1.140 102 D CA 1.285 55.303 54.000 0.030 0.000 0.937 102 D CB -0.582 40.238 40.800 0.032 0.000 1.108 102 D HN 0.697 nan 8.370 nan 0.000 0.420 103 D N -2.012 118.400 120.400 0.020 0.000 3.009 103 D HA 0.537 5.177 4.640 0.001 0.000 0.318 103 D C 1.021 177.181 176.300 -0.233 0.000 1.273 103 D CA 0.233 54.202 54.000 -0.052 0.000 1.001 103 D CB 0.684 41.502 40.800 0.030 0.000 1.411 103 D HN 0.000 nan 8.370 nan 0.000 0.577 104 G N -0.642 107.722 108.800 -0.727 0.000 2.441 104 G HA2 0.398 4.358 3.960 0.001 0.000 0.258 104 G HA3 0.398 4.358 3.960 0.001 0.000 0.258 104 G C -0.311 174.134 174.900 -0.758 0.000 1.487 104 G CA 0.242 44.578 45.100 -1.272 0.000 1.058 104 G HN 0.756 nan 8.290 nan 0.000 0.552 105 N N -4.185 114.113 118.700 -0.670 0.000 2.859 105 N HA 0.384 5.124 4.740 0.001 0.000 0.250 105 N C -2.100 173.486 175.510 0.127 0.000 1.341 105 N CA -0.836 52.100 53.050 -0.191 0.000 0.881 105 N CB 1.259 39.577 38.487 -0.282 0.000 1.516 105 N HN 0.338 nan 8.380 nan 0.000 0.503 106 Y N 0.005 120.355 120.300 0.082 0.000 2.352 106 Y HA 0.515 5.065 4.550 0.000 0.000 0.339 106 Y C -0.157 175.708 175.900 -0.057 0.000 0.992 106 Y CA -1.092 57.067 58.100 0.098 0.000 1.100 106 Y CB 1.804 40.353 38.460 0.149 0.000 1.192 106 Y HN 0.562 nan 8.280 nan 0.000 0.458 107 K N 2.433 122.926 120.400 0.156 0.000 2.265 107 K HA 0.563 4.883 4.320 0.001 0.000 0.267 107 K C -0.804 175.831 176.600 0.058 0.000 0.994 107 K CA -0.338 55.979 56.287 0.051 0.000 0.860 107 K CB 0.779 33.299 32.500 0.034 0.000 1.099 107 K HN 0.834 nan 8.250 nan 0.000 0.448 108 T N 1.028 115.614 114.554 0.053 0.000 2.900 108 T HA 0.499 4.849 4.350 0.001 0.000 0.295 108 T C -0.861 173.873 174.700 0.057 0.000 1.044 108 T CA -1.023 61.106 62.100 0.048 0.000 0.995 108 T CB 1.751 70.659 68.868 0.068 0.000 1.072 108 T HN 0.600 nan 8.240 nan 0.000 0.473 109 R N 1.142 121.671 120.500 0.048 0.000 2.621 109 R HA 0.757 5.098 4.340 0.001 0.000 0.284 109 R C -1.808 174.531 176.300 0.066 0.000 0.998 109 R CA -0.711 55.427 56.100 0.062 0.000 0.895 109 R CB 1.893 32.220 30.300 0.046 0.000 1.195 109 R HN 1.067 nan 8.270 nan 0.000 0.450 110 A N 3.302 126.179 122.820 0.094 0.000 2.549 110 A HA 0.464 4.784 4.320 0.001 0.000 0.297 110 A C -1.546 176.098 177.584 0.100 0.000 1.061 110 A CA -0.768 51.324 52.037 0.091 0.000 0.690 110 A CB 1.913 20.977 19.000 0.106 0.000 1.287 110 A HN 0.763 nan 8.150 nan 0.000 0.402 111 E N 0.717 120.951 120.200 0.056 0.000 2.145 111 E HA 0.521 4.871 4.350 0.001 0.000 0.270 111 E C -1.324 175.247 176.600 -0.049 0.000 0.906 111 E CA -0.638 55.776 56.400 0.023 0.000 0.761 111 E CB 2.239 31.949 29.700 0.017 0.000 1.116 111 E HN 0.345 nan 8.360 nan 0.000 0.408 112 V N 4.583 124.391 119.914 -0.177 0.000 2.378 112 V HA 0.440 4.561 4.120 0.001 0.000 0.288 112 V C -0.244 175.610 176.094 -0.400 0.000 1.016 112 V CA -0.491 61.619 62.300 -0.316 0.000 0.840 112 V CB 0.870 32.390 31.823 -0.505 0.000 0.994 112 V HN 0.701 nan 8.190 nan 0.000 0.431 113 K N 3.221 123.459 120.400 -0.271 0.000 2.614 113 K HA 0.606 4.927 4.320 0.001 0.000 0.293 113 K C -1.564 174.911 176.600 -0.208 0.000 1.045 113 K CA -0.972 55.187 56.287 -0.213 0.000 0.880 113 K CB 1.177 33.625 32.500 -0.087 0.000 1.552 113 K HN 0.134 nan 8.250 nan 0.000 0.404 114 F N 1.806 121.712 119.950 -0.073 0.000 2.424 114 F HA 0.246 4.773 4.527 0.001 0.000 0.356 114 F C 0.104 175.877 175.800 -0.046 0.000 1.110 114 F CA -0.074 57.886 58.000 -0.066 0.000 1.161 114 F CB 1.152 40.095 39.000 -0.095 0.000 1.115 114 F HN 0.325 nan 8.300 nan 0.000 0.507 115 E N 3.573 123.863 120.200 0.150 0.000 2.400 115 E HA 0.388 4.739 4.350 0.001 0.000 0.232 115 E C 0.845 177.501 176.600 0.093 0.000 0.988 115 E CA 0.074 56.526 56.400 0.087 0.000 0.823 115 E CB 0.849 30.577 29.700 0.046 0.000 1.246 115 E HN 0.888 nan 8.360 nan 0.000 0.441 116 G N 4.324 113.172 108.800 0.079 0.000 2.728 116 G HA2 -0.334 3.627 3.960 0.001 0.000 0.269 116 G HA3 -0.334 3.627 3.960 0.001 0.000 0.269 116 G C 0.384 175.313 174.900 0.049 0.000 1.334 116 G CA 0.318 45.443 45.100 0.041 0.000 0.974 116 G HN 0.518 nan 8.290 nan 0.000 0.550 117 D N 0.468 120.909 120.400 0.068 0.000 2.433 117 D HA 0.310 4.951 4.640 0.001 0.000 0.211 117 D C 0.847 177.275 176.300 0.214 0.000 1.114 117 D CA 1.082 55.130 54.000 0.080 0.000 0.837 117 D CB -0.050 40.754 40.800 0.006 0.000 0.984 117 D HN 0.561 nan 8.370 nan 0.000 0.505 118 T N 1.553 116.224 114.554 0.194 0.000 2.875 118 T HA 0.321 4.672 4.350 0.001 0.000 0.284 118 T C -0.222 174.525 174.700 0.078 0.000 0.995 118 T CA -0.804 61.378 62.100 0.136 0.000 1.060 118 T CB 1.971 70.878 68.868 0.066 0.000 0.967 118 T HN 0.052 nan 8.240 nan 0.000 0.476 119 L N 5.205 126.386 121.223 -0.070 0.000 2.265 119 L HA 0.604 4.944 4.340 0.001 0.000 0.288 119 L C -0.240 176.558 176.870 -0.120 0.000 1.058 119 L CA -0.529 54.105 54.840 -0.344 0.000 0.809 119 L CB 0.517 42.386 42.059 -0.316 0.000 1.179 119 L HN 0.585 nan 8.230 nan 0.000 0.429 120 V N 3.438 123.277 119.914 -0.125 0.000 2.732 120 V HA 0.647 4.767 4.120 0.001 0.000 0.310 120 V C -0.592 175.473 176.094 -0.048 0.000 1.053 120 V CA -0.785 61.487 62.300 -0.046 0.000 0.957 120 V CB 1.905 33.716 31.823 -0.020 0.000 1.018 120 V HN 0.911 nan 8.190 nan 0.000 0.452 121 N N 2.586 121.289 118.700 0.006 0.000 2.648 121 N HA 0.519 5.260 4.740 0.001 0.000 0.261 121 N C -0.364 175.171 175.510 0.041 0.000 1.138 121 N CA 0.050 53.114 53.050 0.023 0.000 0.804 121 N CB 1.462 39.992 38.487 0.072 0.000 1.237 121 N HN 1.210 nan 8.380 nan 0.000 0.532 122 R N 2.683 123.197 120.500 0.023 0.000 2.234 122 R HA 0.687 5.027 4.340 0.001 0.000 0.324 122 R C -0.277 176.042 176.300 0.030 0.000 1.054 122 R CA -0.086 56.030 56.100 0.027 0.000 0.912 122 R CB -0.428 29.881 30.300 0.015 0.000 1.030 122 R HN 0.607 nan 8.270 nan 0.000 0.455 123 I N 0.623 121.208 120.570 0.026 0.000 2.740 123 I HA 0.475 4.646 4.170 0.001 0.000 0.303 123 I C -0.057 176.049 176.117 -0.018 0.000 1.044 123 I CA -1.026 60.285 61.300 0.018 0.000 1.064 123 I CB 2.701 40.718 38.000 0.028 0.000 1.249 123 I HN 0.745 nan 8.210 nan 0.000 0.433 124 E N 5.143 125.330 120.200 -0.022 0.000 2.246 124 E HA 0.678 5.028 4.350 0.001 0.000 0.266 124 E C -1.852 174.712 176.600 -0.060 0.000 0.880 124 E CA -0.660 55.708 56.400 -0.053 0.000 0.762 124 E CB 2.445 32.128 29.700 -0.028 0.000 1.180 124 E HN 0.566 nan 8.360 nan 0.000 0.416 125 L N 3.698 124.852 121.223 -0.114 0.000 2.431 125 L HA 0.659 5.000 4.340 0.001 0.000 0.266 125 L C -1.706 175.097 176.870 -0.111 0.000 0.978 125 L CA -0.698 54.072 54.840 -0.117 0.000 0.822 125 L CB 1.518 43.464 42.059 -0.189 0.000 1.310 125 L HN 0.421 nan 8.230 nan 0.000 0.409 126 K N 2.967 123.349 120.400 -0.030 0.000 2.397 126 K HA 0.790 5.111 4.320 0.001 0.000 0.253 126 K C -0.853 175.838 176.600 0.152 0.000 0.932 126 K CA -0.310 55.993 56.287 0.028 0.000 0.795 126 K CB 2.149 34.670 32.500 0.036 0.000 1.159 126 K HN 0.700 nan 8.250 nan 0.000 0.424 127 G N 4.835 113.781 108.800 0.242 0.000 2.530 127 G HA2 0.650 4.610 3.960 0.001 0.000 0.316 127 G HA3 0.650 4.610 3.960 0.001 0.000 0.316 127 G C -0.882 174.288 174.900 0.451 0.000 1.298 127 G CA -0.754 44.689 45.100 0.571 0.000 0.948 127 G HN 0.667 nan 8.290 nan 0.000 0.486 128 I N -0.659 120.113 120.570 0.337 0.000 2.769 128 I HA 0.608 4.779 4.170 0.001 0.000 0.298 128 I C -0.847 175.235 176.117 -0.058 0.000 1.128 128 I CA -0.855 60.535 61.300 0.149 0.000 1.031 128 I CB 2.581 40.623 38.000 0.070 0.000 1.235 128 I HN 0.484 nan 8.210 nan 0.000 0.423 129 D N 1.954 122.343 120.400 -0.018 0.000 2.947 129 D HA -0.190 4.450 4.640 0.001 0.000 0.224 129 D C -0.768 175.411 176.300 -0.202 0.000 1.132 129 D CA 1.006 54.944 54.000 -0.103 0.000 0.801 129 D CB -1.621 39.099 40.800 -0.134 0.000 1.097 129 D HN 0.489 nan 8.370 nan 0.000 0.431 130 F N 1.122 121.092 119.950 0.034 0.000 2.410 130 F HA 0.234 4.762 4.527 0.001 0.000 0.348 130 F C 1.657 177.459 175.800 0.004 0.000 1.106 130 F CA -0.334 57.666 58.000 0.000 0.000 1.163 130 F CB 0.780 39.768 39.000 -0.019 0.000 1.129 130 F HN -0.411 nan 8.300 nan 0.000 0.516 131 K N 1.884 122.372 120.400 0.147 0.000 2.436 131 K HA -0.049 4.272 4.320 0.001 0.000 0.275 131 K C 0.813 177.473 176.600 0.100 0.000 0.999 131 K CA 0.000 56.341 56.287 0.089 0.000 0.980 131 K CB 0.615 33.149 32.500 0.056 0.000 0.919 131 K HN 0.546 nan 8.250 nan 0.000 0.484 132 E N 1.359 121.605 120.200 0.077 0.000 2.358 132 E HA -0.114 4.236 4.350 0.001 0.000 0.195 132 E C 0.188 176.815 176.600 0.045 0.000 1.010 132 E CA 1.190 57.631 56.400 0.068 0.000 0.856 132 E CB 0.178 29.916 29.700 0.064 0.000 0.795 132 E HN 0.433 nan 8.360 nan 0.000 0.504 133 D N -0.772 119.651 120.400 0.039 0.000 2.440 133 D HA 0.176 4.816 4.640 0.001 0.000 0.216 133 D C 0.407 176.720 176.300 0.023 0.000 1.150 133 D CA 0.191 54.208 54.000 0.028 0.000 0.832 133 D CB 0.286 41.102 40.800 0.025 0.000 0.992 133 D HN 0.154 nan 8.370 nan 0.000 0.502 134 G N -0.016 108.799 108.800 0.025 0.000 2.570 134 G HA2 -0.046 3.914 3.960 0.001 0.000 0.276 134 G HA3 -0.046 3.914 3.960 0.001 0.000 0.276 134 G C 1.132 176.025 174.900 -0.011 0.000 1.346 134 G CA -0.326 44.784 45.100 0.017 0.000 1.034 134 G HN 0.049 nan 8.290 nan 0.000 0.512 135 N N -0.839 117.847 118.700 -0.024 0.000 2.300 135 N HA -0.072 4.668 4.740 0.001 0.000 0.179 135 N C 2.146 177.572 175.510 -0.139 0.000 1.016 135 N CA 0.644 53.666 53.050 -0.047 0.000 0.876 135 N CB -0.018 38.456 38.487 -0.021 0.000 0.979 135 N HN 0.331 nan 8.380 nan 0.000 0.432 136 I N 1.648 122.095 120.570 -0.205 0.000 2.130 136 I HA -0.163 4.007 4.170 0.001 0.000 0.232 136 I C 2.327 178.179 176.117 -0.440 0.000 1.064 136 I CA 0.855 61.920 61.300 -0.391 0.000 1.338 136 I CB -0.672 37.008 38.000 -0.533 0.000 1.084 136 I HN -0.036 nan 8.210 nan 0.000 0.404 137 L N 0.259 121.304 121.223 -0.297 0.000 2.191 137 L HA -0.124 4.216 4.340 0.001 0.000 0.212 137 L C 2.253 179.086 176.870 -0.061 0.000 1.103 137 L CA 1.277 55.988 54.840 -0.215 0.000 0.769 137 L CB -1.111 40.900 42.059 -0.081 0.000 0.908 137 L HN 0.461 nan 8.230 nan 0.000 0.438 138 G N -2.784 105.985 108.800 -0.051 0.000 2.920 138 G HA2 -0.090 3.870 3.960 0.001 0.000 0.208 138 G HA3 -0.090 3.870 3.960 0.001 0.000 0.208 138 G C 0.388 175.344 174.900 0.094 0.000 1.159 138 G CA -0.236 44.884 45.100 0.032 0.000 0.784 138 G HN 0.577 nan 8.290 nan 0.000 0.535 139 H N -0.605 118.415 119.070 -0.083 0.000 2.672 139 H HA -0.120 4.437 4.556 0.001 0.000 0.325 139 H C 0.926 176.239 175.328 -0.025 0.000 1.158 139 H CA 1.228 57.236 56.048 -0.067 0.000 1.134 139 H CB -1.011 28.709 29.762 -0.070 0.000 1.553 139 H HN 0.470 nan 8.280 nan 0.000 0.419 140 K N 0.081 120.494 120.400 0.022 0.000 2.353 140 K HA 0.130 4.451 4.320 0.001 0.000 0.195 140 K C 0.577 177.208 176.600 0.052 0.000 1.031 140 K CA -0.237 56.075 56.287 0.042 0.000 1.079 140 K CB 0.655 33.172 32.500 0.029 0.000 0.857 140 K HN -0.025 nan 8.250 nan 0.000 0.535 141 L N 2.234 123.480 121.223 0.039 0.000 2.456 141 L HA 0.019 4.360 4.340 0.001 0.000 0.272 141 L C 0.454 177.401 176.870 0.128 0.000 1.189 141 L CA 0.730 55.617 54.840 0.079 0.000 0.846 141 L CB 0.326 42.419 42.059 0.058 0.000 1.111 141 L HN 0.053 nan 8.230 nan 0.000 0.475 142 E N 0.835 121.120 120.200 0.142 0.000 2.318 142 E HA 0.051 4.401 4.350 0.001 0.000 0.265 142 E C -1.069 175.668 176.600 0.229 0.000 1.069 142 E CA -0.611 55.888 56.400 0.165 0.000 0.893 142 E CB 0.745 30.520 29.700 0.126 0.000 1.076 142 E HN 0.391 nan 8.360 nan 0.000 0.414 143 Y N 4.023 124.391 120.300 0.114 0.000 2.623 143 Y HA 0.084 4.634 4.550 0.001 0.000 0.341 143 Y C -0.883 175.097 175.900 0.133 0.000 1.292 143 Y CA -0.195 57.984 58.100 0.131 0.000 1.840 143 Y CB -0.916 37.601 38.460 0.096 0.000 1.865 143 Y HN 0.441 nan 8.280 nan 0.000 0.440 144 N N 0.630 119.337 118.700 0.012 0.000 3.106 144 N HA 0.380 5.121 4.740 0.001 0.000 0.253 144 N C -2.296 173.296 175.510 0.137 0.000 1.506 144 N CA -0.992 52.068 53.050 0.017 0.000 0.876 144 N CB 1.259 39.780 38.487 0.058 0.000 1.452 144 N HN 0.076 nan 8.380 nan 0.000 0.542 145 Y N -0.954 119.330 120.300 -0.026 0.000 2.588 145 Y HA 0.555 5.105 4.550 0.001 0.000 0.343 145 Y C -1.038 174.842 175.900 -0.035 0.000 1.065 145 Y CA -0.711 57.397 58.100 0.014 0.000 1.038 145 Y CB 1.997 40.472 38.460 0.026 0.000 1.297 145 Y HN 0.607 nan 8.280 nan 0.000 0.467 146 N N 0.021 118.585 118.700 -0.226 0.000 2.592 146 N HA 0.486 5.226 4.740 0.001 0.000 0.292 146 N C -1.310 173.918 175.510 -0.471 0.000 1.260 146 N CA -0.634 52.225 53.050 -0.318 0.000 0.910 146 N CB 1.683 39.934 38.487 -0.394 0.000 1.257 146 N HN 0.463 nan 8.380 nan 0.000 0.569 147 S N -0.671 114.742 115.700 -0.479 0.000 2.617 147 S HA 0.534 5.004 4.470 0.001 0.000 0.283 147 S C -0.820 173.412 174.600 -0.614 0.000 1.189 147 S CA -0.449 57.526 58.200 -0.375 0.000 1.036 147 S CB 0.671 63.778 63.200 -0.155 0.000 1.014 147 S HN 0.484 nan 8.310 nan 0.000 0.522 148 H N -0.080 118.992 119.070 0.003 0.000 3.017 148 H HA 0.424 4.981 4.556 0.001 0.000 0.346 148 H C -1.194 174.108 175.328 -0.044 0.000 1.286 148 H CA -0.884 55.153 56.048 -0.018 0.000 1.120 148 H CB 1.325 31.067 29.762 -0.034 0.000 1.860 148 H HN 0.541 nan 8.280 nan 0.000 0.542 149 N N 0.200 118.969 118.700 0.115 0.000 2.372 149 N HA 0.443 5.183 4.740 0.001 0.000 0.285 149 N C -1.477 173.980 175.510 -0.088 0.000 1.008 149 N CA -0.610 52.447 53.050 0.011 0.000 0.880 149 N CB 2.488 40.976 38.487 0.003 0.000 1.239 149 N HN 0.086 nan 8.380 nan 0.000 0.484 150 V N 3.314 123.077 119.914 -0.251 0.000 2.350 150 V HA 0.249 4.370 4.120 0.001 0.000 0.276 150 V C -0.834 175.151 176.094 -0.181 0.000 1.028 150 V CA -0.454 61.672 62.300 -0.289 0.000 0.860 150 V CB -0.175 31.345 31.823 -0.506 0.000 0.990 150 V HN 0.590 nan 8.190 nan 0.000 0.453 151 Y N 5.412 125.756 120.300 0.072 0.000 2.313 151 Y HA 0.587 5.138 4.550 0.001 0.000 0.332 151 Y C 0.318 176.217 175.900 -0.002 0.000 1.071 151 Y CA -0.231 57.897 58.100 0.048 0.000 1.169 151 Y CB 1.146 39.626 38.460 0.033 0.000 1.192 151 Y HN 0.443 nan 8.280 nan 0.000 0.487 152 I N 5.322 125.872 120.570 -0.034 0.000 2.646 152 I HA 0.565 4.735 4.170 0.001 0.000 0.299 152 I C -0.545 175.516 176.117 -0.093 0.000 1.036 152 I CA -0.904 60.315 61.300 -0.135 0.000 1.074 152 I CB 1.785 39.538 38.000 -0.412 0.000 1.258 152 I HN 0.605 nan 8.210 nan 0.000 0.430 153 M N 3.911 123.478 119.600 -0.055 0.000 2.520 153 M HA 0.801 5.282 4.480 0.001 0.000 0.280 153 M C -1.599 174.669 176.300 -0.053 0.000 1.232 153 M CA -0.766 54.525 55.300 -0.016 0.000 0.892 153 M CB 2.065 34.675 32.600 0.018 0.000 1.728 153 M HN 0.482 nan 8.290 nan 0.000 0.475 154 A N 1.074 123.876 122.820 -0.029 0.000 2.371 154 A HA 0.453 4.774 4.320 0.001 0.000 0.257 154 A C -0.660 176.889 177.584 -0.059 0.000 1.089 154 A CA -0.053 51.945 52.037 -0.064 0.000 0.794 154 A CB 0.215 19.205 19.000 -0.017 0.000 1.029 154 A HN 0.811 nan 8.150 nan 0.000 0.488 155 D N 1.566 121.911 120.400 -0.092 0.000 2.483 155 D HA 0.215 4.855 4.640 0.001 0.000 0.281 155 D C 0.698 176.969 176.300 -0.048 0.000 1.174 155 D CA -0.291 53.672 54.000 -0.061 0.000 0.938 155 D CB 0.248 41.003 40.800 -0.074 0.000 1.002 155 D HN 0.529 nan 8.370 nan 0.000 0.501 156 K N 0.787 121.172 120.400 -0.025 0.000 2.362 156 K HA -0.203 4.118 4.320 0.001 0.000 0.202 156 K C 1.696 178.293 176.600 -0.005 0.000 1.045 156 K CA 0.828 57.108 56.287 -0.011 0.000 0.936 156 K CB 0.327 32.827 32.500 0.001 0.000 0.747 156 K HN 0.468 nan 8.250 nan 0.000 0.467 157 Q N 1.425 121.220 119.800 -0.008 0.000 1.965 157 Q HA -0.146 4.195 4.340 0.001 0.000 0.200 157 Q C 1.284 177.284 176.000 0.000 0.000 0.981 157 Q CA 1.368 57.170 55.803 -0.002 0.000 0.834 157 Q CB 0.205 28.941 28.738 -0.003 0.000 0.900 157 Q HN 0.093 nan 8.270 nan 0.000 0.426 158 K N 0.896 121.291 120.400 -0.008 0.000 2.487 158 K HA -0.025 4.295 4.320 0.001 0.000 0.192 158 K C 0.279 176.881 176.600 0.004 0.000 1.027 158 K CA 0.352 56.638 56.287 -0.001 0.000 1.054 158 K CB -0.272 32.222 32.500 -0.010 0.000 0.824 158 K HN 0.342 nan 8.250 nan 0.000 0.510 159 N N 0.506 119.204 118.700 -0.002 0.000 2.738 159 N HA -0.174 4.566 4.740 0.001 0.000 0.249 159 N C -0.236 175.272 175.510 -0.003 0.000 1.047 159 N CA 0.975 54.036 53.050 0.018 0.000 0.707 159 N CB -0.925 37.595 38.487 0.055 0.000 0.937 159 N HN 0.469 nan 8.380 nan 0.000 0.545 160 G N -0.834 107.881 108.800 -0.140 0.000 3.039 160 G HA2 0.734 4.694 3.960 0.001 0.000 0.202 160 G HA3 0.734 4.694 3.960 0.001 0.000 0.202 160 G C -0.679 173.897 174.900 -0.541 0.000 1.151 160 G CA -0.230 44.609 45.100 -0.435 0.000 0.836 160 G HN 0.736 nan 8.290 nan 0.000 0.598 161 I N -2.685 117.526 120.570 -0.598 0.000 3.006 161 I HA 0.793 4.963 4.170 0.001 0.000 0.306 161 I C -1.568 174.410 176.117 -0.231 0.000 1.250 161 I CA -1.160 59.883 61.300 -0.429 0.000 0.996 161 I CB 2.625 40.263 38.000 -0.603 0.000 1.261 161 I HN 0.316 nan 8.210 nan 0.000 0.442 162 K N 2.932 123.261 120.400 -0.118 0.000 2.318 162 K HA 0.856 5.176 4.320 0.001 0.000 0.249 162 K C -1.520 175.094 176.600 0.023 0.000 0.942 162 K CA -0.892 55.384 56.287 -0.018 0.000 0.808 162 K CB 2.953 35.462 32.500 0.015 0.000 1.189 162 K HN 0.488 nan 8.250 nan 0.000 0.428 163 V N 1.604 121.571 119.914 0.089 0.000 2.888 163 V HA 0.448 4.569 4.120 0.001 0.000 0.309 163 V C -1.017 175.172 176.094 0.158 0.000 1.114 163 V CA -1.023 61.367 62.300 0.150 0.000 0.940 163 V CB 2.090 34.038 31.823 0.209 0.000 1.021 163 V HN 0.897 nan 8.190 nan 0.000 0.426 164 N N 2.929 121.738 118.700 0.183 0.000 2.308 164 N HA 0.727 5.467 4.740 0.001 0.000 0.283 164 N C -1.698 173.921 175.510 0.183 0.000 1.105 164 N CA -0.218 52.835 53.050 0.004 0.000 0.840 164 N CB 3.192 41.643 38.487 -0.060 0.000 1.633 164 N HN 0.682 nan 8.380 nan 0.000 0.476 165 F N -0.274 119.619 119.950 -0.095 0.000 2.807 165 F HA 0.535 5.063 4.527 0.001 0.000 0.316 165 F C -1.693 174.048 175.800 -0.100 0.000 1.162 165 F CA -0.993 56.972 58.000 -0.058 0.000 0.910 165 F CB 1.130 40.101 39.000 -0.047 0.000 1.314 165 F HN 0.346 nan 8.300 nan 0.000 0.454 166 K N 0.805 121.267 120.400 0.103 0.000 2.375 166 K HA 0.756 5.077 4.320 0.001 0.000 0.249 166 K C -1.395 175.148 176.600 -0.095 0.000 0.942 166 K CA -0.492 55.779 56.287 -0.026 0.000 0.806 166 K CB 2.287 34.775 32.500 -0.019 0.000 1.227 166 K HN 1.010 nan 8.250 nan 0.000 0.430 167 T N 0.168 114.621 114.554 -0.168 0.000 2.863 167 T HA 0.535 4.886 4.350 0.001 0.000 0.285 167 T C -0.547 173.979 174.700 -0.290 0.000 1.009 167 T CA -1.001 60.806 62.100 -0.487 0.000 0.989 167 T CB 1.358 69.933 68.868 -0.488 0.000 1.004 167 T HN 0.551 nan 8.240 nan 0.000 0.455 168 R N 1.993 122.350 120.500 -0.238 0.000 2.393 168 R HA 0.442 4.782 4.340 0.001 0.000 0.310 168 R C -0.517 175.547 176.300 -0.394 0.000 0.968 168 R CA -0.867 55.139 56.100 -0.158 0.000 0.867 168 R CB 0.895 31.184 30.300 -0.019 0.000 1.124 168 R HN 0.671 nan 8.270 nan 0.000 0.450 169 H N 2.089 121.177 119.070 0.029 0.000 2.539 169 H HA 0.226 4.783 4.556 0.001 0.000 0.332 169 H C -0.355 174.993 175.328 0.033 0.000 1.031 169 H CA -0.901 55.156 56.048 0.016 0.000 1.206 169 H CB 1.413 31.223 29.762 0.080 0.000 1.446 169 H HN 0.406 nan 8.280 nan 0.000 0.496 170 N N 2.811 121.566 118.700 0.092 0.000 2.479 170 N HA 0.147 4.888 4.740 0.001 0.000 0.257 170 N C 0.209 175.779 175.510 0.100 0.000 1.232 170 N CA 0.255 53.352 53.050 0.078 0.000 0.920 170 N CB 1.259 39.779 38.487 0.055 0.000 1.105 170 N HN 0.496 nan 8.380 nan 0.000 0.444 171 I N 0.865 121.483 120.570 0.079 0.000 2.569 171 I HA 0.110 4.281 4.170 0.001 0.000 0.296 171 I C 1.368 177.522 176.117 0.061 0.000 1.028 171 I CA -0.568 60.775 61.300 0.073 0.000 1.082 171 I CB 1.989 40.028 38.000 0.064 0.000 1.264 171 I HN 0.442 nan 8.210 nan 0.000 0.429 172 E N 1.893 122.129 120.200 0.061 0.000 2.284 172 E HA -0.269 4.082 4.350 0.001 0.000 0.200 172 E C 1.068 177.693 176.600 0.042 0.000 1.008 172 E CA 1.613 58.046 56.400 0.054 0.000 0.829 172 E CB 0.107 29.840 29.700 0.055 0.000 0.744 172 E HN 0.673 nan 8.360 nan 0.000 0.491 173 D N -2.275 118.148 120.400 0.039 0.000 2.354 173 D HA 0.031 4.672 4.640 0.001 0.000 0.209 173 D C 1.355 177.673 176.300 0.030 0.000 1.015 173 D CA 0.924 54.943 54.000 0.032 0.000 0.867 173 D CB 0.504 41.322 40.800 0.029 0.000 0.933 173 D HN 0.206 nan 8.370 nan 0.000 0.520 174 G N -0.077 108.744 108.800 0.034 0.000 2.255 174 G HA2 -0.209 3.751 3.960 0.001 0.000 0.196 174 G HA3 -0.209 3.751 3.960 0.001 0.000 0.196 174 G C 0.489 175.407 174.900 0.031 0.000 0.998 174 G CA 0.242 45.361 45.100 0.031 0.000 0.656 174 G HN 0.649 nan 8.290 nan 0.000 0.490 175 S N -0.782 114.940 115.700 0.035 0.000 2.646 175 S HA 0.825 5.296 4.470 0.001 0.000 0.273 175 S C -0.019 174.609 174.600 0.047 0.000 1.168 175 S CA -0.220 58.003 58.200 0.037 0.000 1.013 175 S CB 2.274 65.497 63.200 0.037 0.000 1.098 175 S HN 1.005 nan 8.310 nan 0.000 0.544 176 V N 1.135 121.080 119.914 0.052 0.000 2.789 176 V HA 0.538 4.659 4.120 0.001 0.000 0.311 176 V C -1.004 175.144 176.094 0.090 0.000 1.073 176 V CA -0.636 61.704 62.300 0.066 0.000 0.921 176 V CB 1.915 33.765 31.823 0.045 0.000 1.009 176 V HN 0.912 nan 8.190 nan 0.000 0.426 177 Q N 3.484 123.368 119.800 0.141 0.000 2.325 177 Q HA 0.601 4.942 4.340 0.001 0.000 0.262 177 Q C -1.571 174.573 176.000 0.241 0.000 0.968 177 Q CA -0.291 55.627 55.803 0.192 0.000 0.877 177 Q CB 1.471 30.344 28.738 0.224 0.000 1.253 177 Q HN 0.515 nan 8.270 nan 0.000 0.448 178 L N 2.591 123.918 121.223 0.174 0.000 2.360 178 L HA 0.886 5.227 4.340 0.001 0.000 0.271 178 L C -0.544 176.381 176.870 0.091 0.000 1.057 178 L CA -0.400 54.511 54.840 0.119 0.000 0.803 178 L CB 1.488 43.578 42.059 0.052 0.000 1.207 178 L HN 0.823 nan 8.230 nan 0.000 0.445 179 A N 1.618 124.430 122.820 -0.013 0.000 2.402 179 A HA 0.531 4.851 4.320 0.001 0.000 0.291 179 A C -1.137 176.332 177.584 -0.191 0.000 1.051 179 A CA -0.618 51.248 52.037 -0.286 0.000 0.716 179 A CB 0.833 19.497 19.000 -0.559 0.000 1.223 179 A HN 0.573 nan 8.150 nan 0.000 0.425 180 D N 1.281 121.559 120.400 -0.205 0.000 2.249 180 D HA 0.446 5.087 4.640 0.001 0.000 0.246 180 D C -0.857 175.220 176.300 -0.373 0.000 1.114 180 D CA 0.432 54.322 54.000 -0.184 0.000 0.854 180 D CB 0.626 41.422 40.800 -0.005 0.000 1.132 180 D HN 0.555 nan 8.370 nan 0.000 0.461 181 H N 2.198 120.834 119.070 -0.723 0.000 2.481 181 H HA 0.332 4.889 4.556 0.001 0.000 0.333 181 H C -0.812 174.035 175.328 -0.801 0.000 1.066 181 H CA -0.302 55.273 56.048 -0.787 0.000 1.209 181 H CB 0.657 29.574 29.762 -1.408 0.000 1.445 181 H HN 0.270 nan 8.280 nan 0.000 0.488 182 Y N 1.679 121.939 120.300 -0.066 0.000 2.331 182 Y HA 0.313 4.864 4.550 0.002 0.000 0.334 182 Y C -0.019 175.896 175.900 0.024 0.000 0.960 182 Y CA -0.653 57.456 58.100 0.016 0.000 1.130 182 Y CB 1.668 40.175 38.460 0.078 0.000 1.164 182 Y HN 0.571 nan 8.280 nan 0.000 0.458 183 Q N 2.946 122.835 119.800 0.148 0.000 2.389 183 Q HA 0.629 4.969 4.340 0.001 0.000 0.277 183 Q C -1.845 174.228 176.000 0.121 0.000 1.082 183 Q CA -1.052 54.839 55.803 0.147 0.000 0.810 183 Q CB 2.773 31.628 28.738 0.194 0.000 1.374 183 Q HN 0.713 nan 8.270 nan 0.000 0.422 184 Q N 2.242 122.102 119.800 0.099 0.000 2.289 184 Q HA 0.490 4.831 4.340 0.001 0.000 0.270 184 Q C -2.042 173.984 176.000 0.045 0.000 1.038 184 Q CA -0.414 55.414 55.803 0.043 0.000 0.812 184 Q CB 1.983 30.747 28.738 0.043 0.000 1.300 184 Q HN 0.710 nan 8.270 nan 0.000 0.427 185 N N 1.211 119.883 118.700 -0.047 0.000 2.314 185 N HA 0.695 5.436 4.740 0.001 0.000 0.294 185 N C -1.772 173.713 175.510 -0.040 0.000 1.029 185 N CA -0.425 52.623 53.050 -0.004 0.000 0.845 185 N CB 2.242 40.657 38.487 -0.121 0.000 1.321 185 N HN 0.653 nan 8.380 nan 0.000 0.481 186 T N -1.226 113.441 114.554 0.187 0.000 2.912 186 T HA 0.584 4.934 4.350 0.001 0.000 0.299 186 T C -3.037 171.888 174.700 0.375 0.000 1.052 186 T CA -1.953 60.279 62.100 0.219 0.000 0.996 186 T CB 2.256 71.198 68.868 0.124 0.000 1.070 186 T HN 0.167 nan 8.240 nan 0.000 0.465 187 P HA 0.362 nan 4.420 nan 0.000 0.275 187 P C 0.425 177.831 177.300 0.178 0.000 1.227 187 P CA -0.551 62.716 63.100 0.278 0.000 0.781 187 P CB 1.276 33.105 31.700 0.215 0.000 0.906 188 I N 1.149 121.805 120.570 0.144 0.000 2.400 188 I HA 0.019 4.190 4.170 0.001 0.000 0.248 188 I C 1.672 177.831 176.117 0.071 0.000 1.109 188 I CA 0.783 62.141 61.300 0.096 0.000 1.425 188 I CB -0.584 37.460 38.000 0.073 0.000 1.094 188 I HN 0.440 nan 8.210 nan 0.000 0.425 189 G N 0.278 109.116 108.800 0.063 0.000 2.572 189 G HA2 0.033 3.994 3.960 0.001 0.000 0.261 189 G HA3 0.033 3.994 3.960 0.001 0.000 0.261 189 G C 0.017 174.945 174.900 0.047 0.000 1.197 189 G CA -0.276 44.851 45.100 0.045 0.000 0.870 189 G HN 0.183 nan 8.290 nan 0.000 0.548 190 D N 0.122 120.543 120.400 0.035 0.000 2.339 190 D HA 0.080 4.720 4.640 0.001 0.000 0.217 190 D C 1.525 177.843 176.300 0.029 0.000 1.050 190 D CA 0.211 54.231 54.000 0.033 0.000 0.856 190 D CB 0.386 41.202 40.800 0.026 0.000 0.922 190 D HN 0.394 nan 8.370 nan 0.000 0.518 191 G N 2.246 111.061 108.800 0.025 0.000 2.572 191 G HA2 0.327 4.288 3.960 0.001 0.000 0.261 191 G HA3 0.327 4.288 3.960 0.001 0.000 0.261 191 G C -2.168 172.745 174.900 0.022 0.000 1.197 191 G CA -0.742 44.368 45.100 0.017 0.000 0.870 191 G HN -0.056 nan 8.290 nan 0.000 0.548 192 P HA 0.310 nan 4.420 nan 0.000 0.280 192 P C -0.034 177.273 177.300 0.010 0.000 1.244 192 P CA -0.205 62.906 63.100 0.019 0.000 0.784 192 P CB 1.497 33.203 31.700 0.009 0.000 0.913 193 V N 1.285 121.219 119.914 0.033 0.000 3.177 193 V HA 0.525 4.646 4.120 0.001 0.000 0.319 193 V C -0.466 175.649 176.094 0.035 0.000 1.125 193 V CA -1.202 61.107 62.300 0.015 0.000 1.029 193 V CB 1.411 33.271 31.823 0.063 0.000 1.119 193 V HN 0.170 nan 8.190 nan 0.000 0.452 194 L N 2.193 123.426 121.223 0.017 0.000 2.265 194 L HA 0.493 4.834 4.340 0.001 0.000 0.288 194 L C -0.271 176.653 176.870 0.090 0.000 1.058 194 L CA -0.150 54.691 54.840 0.002 0.000 0.809 194 L CB 0.653 42.661 42.059 -0.085 0.000 1.179 194 L HN 0.567 nan 8.230 nan 0.000 0.429 195 L N 7.590 128.847 121.223 0.056 0.000 2.265 195 L HA 0.543 4.884 4.340 0.001 0.000 0.288 195 L C -1.879 175.045 176.870 0.089 0.000 1.058 195 L CA -1.520 53.356 54.840 0.059 0.000 0.809 195 L CB 0.888 42.967 42.059 0.034 0.000 1.179 195 L HN 0.464 nan 8.230 nan 0.000 0.429 196 P HA 0.278 nan 4.420 nan 0.000 0.281 196 P C -1.005 176.469 177.300 0.289 0.000 1.264 196 P CA -0.668 62.632 63.100 0.332 0.000 0.824 196 P CB 1.412 33.350 31.700 0.397 0.000 1.092 197 D N 0.432 121.015 120.400 0.306 0.000 2.354 197 D HA 0.165 4.806 4.640 0.001 0.000 0.247 197 D C 0.254 176.641 176.300 0.146 0.000 1.138 197 D CA 0.007 54.067 54.000 0.100 0.000 0.958 197 D CB 0.192 40.936 40.800 -0.093 0.000 1.144 197 D HN 0.234 nan 8.370 nan 0.000 0.458 198 N N 1.895 120.663 118.700 0.113 0.000 2.412 198 N HA 0.063 4.803 4.740 0.001 0.000 0.254 198 N C 0.227 175.868 175.510 0.218 0.000 1.232 198 N CA 0.569 53.701 53.050 0.138 0.000 0.880 198 N CB 0.236 38.789 38.487 0.110 0.000 1.076 198 N HN 0.533 nan 8.380 nan 0.000 0.458 199 H N -1.158 117.965 119.070 0.089 0.000 2.888 199 H HA 0.376 4.933 4.556 0.001 0.000 0.267 199 H C -1.402 173.994 175.328 0.113 0.000 1.482 199 H CA -0.824 55.276 56.048 0.088 0.000 1.165 199 H CB 0.673 30.398 29.762 -0.061 0.000 1.866 199 H HN 0.534 nan 8.280 nan 0.000 0.599 200 Y N -0.401 119.769 120.300 -0.217 0.000 2.670 200 Y HA 0.709 5.259 4.550 0.001 0.000 0.334 200 Y C -2.011 173.732 175.900 -0.261 0.000 1.185 200 Y CA -1.522 56.301 58.100 -0.462 0.000 1.053 200 Y CB 1.224 39.110 38.460 -0.956 0.000 1.298 200 Y HN 0.582 nan 8.280 nan 0.000 0.459 201 L N 2.243 123.297 121.223 -0.281 0.000 2.341 201 L HA 0.603 4.943 4.340 0.001 0.000 0.278 201 L C -0.209 176.557 176.870 -0.174 0.000 1.005 201 L CA -1.056 53.621 54.840 -0.272 0.000 0.818 201 L CB 2.101 44.062 42.059 -0.163 0.000 1.259 201 L HN 0.774 nan 8.230 nan 0.000 0.418 202 S N 1.609 117.207 115.700 -0.169 0.000 2.475 202 S HA 0.586 5.056 4.470 0.001 0.000 0.281 202 S C -0.177 174.404 174.600 -0.033 0.000 1.198 202 S CA -0.432 57.744 58.200 -0.041 0.000 1.063 202 S CB 0.573 63.758 63.200 -0.025 0.000 0.972 202 S HN 0.693 nan 8.310 nan 0.000 0.486 203 T N 2.823 117.373 114.554 -0.007 0.000 2.876 203 T HA 0.685 5.036 4.350 0.001 0.000 0.289 203 T C -1.172 173.559 174.700 0.051 0.000 1.014 203 T CA -0.898 61.215 62.100 0.022 0.000 0.986 203 T CB 1.471 70.341 68.868 0.005 0.000 1.021 203 T HN 0.577 nan 8.240 nan 0.000 0.458 204 Q N 1.531 121.388 119.800 0.094 0.000 2.285 204 Q HA 0.672 5.012 4.340 0.001 0.000 0.269 204 Q C -1.177 174.907 176.000 0.140 0.000 1.030 204 Q CA -0.719 55.147 55.803 0.105 0.000 0.788 204 Q CB 2.614 31.415 28.738 0.106 0.000 1.266 204 Q HN 0.806 nan 8.270 nan 0.000 0.438 205 S N 0.750 116.523 115.700 0.122 0.000 2.568 205 S HA 0.933 5.404 4.470 0.001 0.000 0.293 205 S C -1.204 173.441 174.600 0.076 0.000 1.089 205 S CA -0.933 57.310 58.200 0.073 0.000 0.945 205 S CB 1.883 65.066 63.200 -0.029 0.000 1.077 205 S HN 0.655 nan 8.310 nan 0.000 0.485 206 A N 2.064 124.905 122.820 0.035 0.000 2.393 206 A HA 0.808 5.129 4.320 0.001 0.000 0.306 206 A C -1.215 176.351 177.584 -0.029 0.000 1.050 206 A CA -0.699 51.353 52.037 0.026 0.000 0.724 206 A CB 0.748 19.778 19.000 0.050 0.000 1.248 206 A HN 0.754 nan 8.150 nan 0.000 0.424 207 L N 2.277 123.455 121.223 -0.075 0.000 2.329 207 L HA 0.765 5.106 4.340 0.001 0.000 0.279 207 L C 0.372 177.245 176.870 0.004 0.000 1.014 207 L CA -0.441 54.295 54.840 -0.174 0.000 0.814 207 L CB 1.873 43.573 42.059 -0.598 0.000 1.257 207 L HN 0.940 nan 8.230 nan 0.000 0.424 208 S N 1.756 117.532 115.700 0.126 0.000 2.688 208 S HA 0.696 5.167 4.470 0.001 0.000 0.275 208 S C -1.316 173.341 174.600 0.095 0.000 1.175 208 S CA -1.121 57.193 58.200 0.190 0.000 0.818 208 S CB 2.668 65.918 63.200 0.082 0.000 1.157 208 S HN 0.404 nan 8.310 nan 0.000 0.482 209 K N 0.617 121.029 120.400 0.020 0.000 2.328 209 K HA 0.505 4.826 4.320 0.001 0.000 0.246 209 K C -1.693 174.994 176.600 0.144 0.000 0.955 209 K CA -0.561 55.697 56.287 -0.048 0.000 0.817 209 K CB 1.719 34.150 32.500 -0.115 0.000 1.208 209 K HN 0.767 nan 8.250 nan 0.000 0.432 210 D N 3.117 123.783 120.400 0.443 0.000 2.359 210 D HA 0.158 4.799 4.640 0.001 0.000 0.230 210 D C -1.441 174.913 176.300 0.090 0.000 1.118 210 D CA -2.167 51.939 54.000 0.177 0.000 0.844 210 D CB 1.329 42.152 40.800 0.039 0.000 1.059 210 D HN 0.095 nan 8.370 nan 0.000 0.493 211 P HA -0.102 nan 4.420 nan 0.000 0.220 211 P C 0.352 177.646 177.300 -0.011 0.000 1.148 211 P CA 0.651 63.763 63.100 0.019 0.000 0.803 211 P CB 0.472 32.180 31.700 0.012 0.000 0.782 212 N N 0.089 118.768 118.700 -0.035 0.000 2.313 212 N HA 0.028 4.769 4.740 0.001 0.000 0.207 212 N C 0.127 175.580 175.510 -0.095 0.000 1.141 212 N CA 0.336 53.355 53.050 -0.052 0.000 0.830 212 N CB 0.048 38.506 38.487 -0.048 0.000 1.008 212 N HN 0.236 nan 8.380 nan 0.000 0.481 213 E N 0.841 120.955 120.200 -0.142 0.000 2.133 213 E HA 0.233 4.583 4.350 0.001 0.000 0.274 213 E C 0.497 177.012 176.600 -0.141 0.000 0.930 213 E CA -0.423 55.822 56.400 -0.258 0.000 0.770 213 E CB 0.859 30.135 29.700 -0.706 0.000 1.104 213 E HN -0.267 nan 8.360 nan 0.000 0.403 214 K N 2.912 123.258 120.400 -0.090 0.000 2.211 214 K HA 0.166 4.486 4.320 0.001 0.000 0.201 214 K C 0.262 176.869 176.600 0.010 0.000 1.052 214 K CA 0.425 56.697 56.287 -0.025 0.000 0.973 214 K CB 0.019 32.508 32.500 -0.018 0.000 0.766 214 K HN 0.405 nan 8.250 nan 0.000 0.466 215 R N 1.693 122.190 120.500 -0.005 0.000 2.641 215 R HA 0.038 4.379 4.340 0.001 0.000 0.269 215 R C -0.037 176.377 176.300 0.189 0.000 1.074 215 R CA -0.359 55.782 56.100 0.068 0.000 1.133 215 R CB 0.230 30.563 30.300 0.054 0.000 1.029 215 R HN -0.048 nan 8.270 nan 0.000 0.488 216 D N 2.180 122.726 120.400 0.244 0.000 2.401 216 D HA 0.003 4.644 4.640 0.001 0.000 0.254 216 D C -0.462 176.169 176.300 0.552 0.000 1.192 216 D CA 0.588 54.817 54.000 0.383 0.000 0.885 216 D CB 0.320 41.314 40.800 0.323 0.000 1.147 216 D HN 0.518 nan 8.370 nan 0.000 0.478 217 H N 1.694 120.881 119.070 0.194 0.000 2.933 217 H HA 0.590 5.146 4.556 0.001 0.000 0.310 217 H C -1.603 173.247 175.328 -0.798 0.000 1.351 217 H CA -1.171 54.788 56.048 -0.147 0.000 1.137 217 H CB 0.972 30.686 29.762 -0.080 0.000 1.853 217 H HN 0.422 nan 8.280 nan 0.000 0.539 218 M N 1.976 120.965 119.600 -1.019 0.000 2.365 218 M HA 0.492 4.972 4.480 0.001 0.000 0.287 218 M C -2.143 173.980 176.300 -0.296 0.000 1.154 218 M CA -0.670 54.113 55.300 -0.862 0.000 0.941 218 M CB 2.161 34.093 32.600 -1.114 0.000 1.704 218 M HN 0.376 nan 8.290 nan 0.000 0.479 219 V N 4.548 124.363 119.914 -0.165 0.000 2.547 219 V HA 0.741 4.862 4.120 0.001 0.000 0.299 219 V C -1.079 174.991 176.094 -0.040 0.000 1.040 219 V CA -0.758 61.498 62.300 -0.075 0.000 0.913 219 V CB 1.777 33.581 31.823 -0.032 0.000 0.992 219 V HN 0.816 nan 8.190 nan 0.000 0.449 220 L N 4.952 126.151 121.223 -0.041 0.000 2.470 220 L HA 0.723 5.064 4.340 0.001 0.000 0.268 220 L C -1.472 175.358 176.870 -0.066 0.000 0.964 220 L CA -0.366 54.459 54.840 -0.024 0.000 0.839 220 L CB 1.736 43.843 42.059 0.080 0.000 1.276 220 L HN 0.614 nan 8.230 nan 0.000 0.403 221 L N 4.276 125.461 121.223 -0.064 0.000 2.322 221 L HA 0.711 5.052 4.340 0.001 0.000 0.281 221 L C -0.865 175.944 176.870 -0.101 0.000 1.014 221 L CA 0.253 55.031 54.840 -0.103 0.000 0.815 221 L CB 1.536 43.572 42.059 -0.038 0.000 1.247 221 L HN 0.831 nan 8.230 nan 0.000 0.421 222 E N 3.496 123.561 120.200 -0.225 0.000 2.343 222 E HA 0.489 4.839 4.350 0.001 0.000 0.278 222 E C -1.958 174.438 176.600 -0.340 0.000 0.910 222 E CA -0.558 55.751 56.400 -0.151 0.000 0.757 222 E CB 1.509 31.151 29.700 -0.097 0.000 1.218 222 E HN 0.495 nan 8.360 nan 0.000 0.435 223 F N 2.332 122.281 119.950 -0.002 0.000 2.493 223 F HA 0.480 5.008 4.527 0.001 0.000 0.329 223 F C -0.654 175.142 175.800 -0.007 0.000 1.126 223 F CA -0.680 57.324 58.000 0.007 0.000 0.937 223 F CB 1.945 40.950 39.000 0.008 0.000 1.146 223 F HN 0.123 nan 8.300 nan 0.000 0.442 224 V N 2.490 122.492 119.914 0.146 0.000 2.483 224 V HA 0.624 4.744 4.120 0.001 0.000 0.297 224 V C -0.601 175.508 176.094 0.026 0.000 1.027 224 V CA -0.590 61.740 62.300 0.050 0.000 0.855 224 V CB 1.987 33.811 31.823 0.001 0.000 0.995 224 V HN 0.794 nan 8.190 nan 0.000 0.424 225 T N 3.478 118.005 114.554 -0.044 0.000 2.881 225 T HA 0.724 5.074 4.350 0.001 0.000 0.290 225 T C 0.021 174.563 174.700 -0.263 0.000 1.000 225 T CA -0.339 61.695 62.100 -0.111 0.000 0.978 225 T CB 1.865 70.691 68.868 -0.070 0.000 0.997 225 T HN 0.940 nan 8.240 nan 0.000 0.443 226 A N 2.151 124.713 122.820 -0.430 0.000 2.340 226 A HA 0.923 5.244 4.320 0.001 0.000 0.268 226 A C 0.288 177.540 177.584 -0.554 0.000 1.100 226 A CA -0.197 51.441 52.037 -0.665 0.000 0.803 226 A CB 0.157 18.271 19.000 -1.476 0.000 1.043 226 A HN 1.345 nan 8.150 nan 0.000 0.488 227 A N -0.420 122.013 122.820 -0.645 0.000 2.511 227 A HA 0.746 5.067 4.320 0.001 0.000 0.293 227 A C 0.545 177.819 177.584 -0.516 0.000 1.098 227 A CA 0.047 51.730 52.037 -0.589 0.000 0.643 227 A CB -0.147 18.458 19.000 -0.658 0.000 1.302 227 A HN 2.657 nan 8.150 nan 0.000 0.446 228 G N -1.290 107.460 108.800 -0.085 0.000 2.157 228 G HA2 -0.098 3.862 3.960 0.001 0.000 0.239 228 G HA3 -0.098 3.862 3.960 0.001 0.000 0.239 228 G C -0.135 174.850 174.900 0.142 0.000 0.982 228 G CA 0.338 45.599 45.100 0.268 0.000 0.650 228 G HN 1.185 nan 8.290 nan 0.000 0.527 229 I N 2.193 122.794 120.570 0.052 0.000 2.418 229 I HA 0.350 4.521 4.170 0.001 0.000 0.287 229 I C 1.023 177.229 176.117 0.148 0.000 1.008 229 I CA -0.661 60.654 61.300 0.026 0.000 1.104 229 I CB 1.827 39.737 38.000 -0.150 0.000 1.264 229 I HN 0.177 nan 8.210 nan 0.000 0.438 230 T N 0.000 114.624 114.554 0.117 0.000 3.816 230 T HA 0.000 4.351 4.350 0.001 0.000 0.228 230 T CA 0.000 62.163 62.100 0.105 0.000 1.349 230 T CB 0.000 68.903 68.868 0.058 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658