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 1e2q_1_A DATA FIRST_RESID 4 DATA SEQUENCE RRGALIVLEG VDRAGKSTQS RKLVEALCAA GHRAELLRFP ERSTEIGKLL DATA SEQUENCE SSYLQKKSDV EDHSVHLLFS ANRWEQVPLI KEKLSQGVTL VVDRYAFSGV DATA SEQUENCE AFTGAKENFS LDWCKQPDVG LPKPDLVLFL QLQLADAAKR GAFGHERYEN DATA SEQUENCE GAFQERALRC FHQLMKDTTL NWKMVDASKS IEAVHEDIRV LSEDAIATAT DATA SEQUENCE EKPLGELWK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.304 176.300 0.006 0.000 0.893 4 R CA 0.000 56.104 56.100 0.006 0.000 0.921 4 R CB 0.000 30.305 30.300 0.009 0.000 0.687 5 R N 0.960 121.462 120.500 0.002 0.000 2.707 5 R HA 0.528 4.867 4.340 -0.001 0.000 0.270 5 R C 0.268 176.566 176.300 -0.003 0.000 1.083 5 R CA -0.132 55.967 56.100 -0.002 0.000 1.182 5 R CB 0.521 30.818 30.300 -0.006 0.000 1.084 5 R HN 0.501 nan 8.270 nan 0.000 0.528 6 G N -0.220 108.575 108.800 -0.008 0.000 2.562 6 G HA2 0.456 4.416 3.960 -0.001 0.000 0.275 6 G HA3 0.456 4.416 3.960 -0.001 0.000 0.275 6 G C -0.760 174.119 174.900 -0.035 0.000 1.196 6 G CA -0.556 44.535 45.100 -0.016 0.000 0.908 6 G HN 0.826 nan 8.290 nan 0.000 0.524 7 A N -0.477 122.312 122.820 -0.052 0.000 2.293 7 A HA 0.615 4.935 4.320 -0.001 0.000 0.302 7 A C -0.597 176.934 177.584 -0.089 0.000 1.119 7 A CA -0.486 51.509 52.037 -0.070 0.000 0.823 7 A CB 1.263 20.214 19.000 -0.083 0.000 1.097 7 A HN 0.915 nan 8.150 nan 0.000 0.491 8 L N 2.609 123.767 121.223 -0.107 0.000 2.277 8 L HA 0.574 4.913 4.340 -0.001 0.000 0.284 8 L C -0.975 175.795 176.870 -0.165 0.000 1.028 8 L CA 0.031 54.783 54.840 -0.145 0.000 0.835 8 L CB 0.179 42.136 42.059 -0.170 0.000 1.215 8 L HN 0.527 nan 8.230 nan 0.000 0.425 9 I N 5.553 126.030 120.570 -0.154 0.000 2.362 9 I HA 0.417 4.587 4.170 -0.001 0.000 0.289 9 I C -0.615 175.415 176.117 -0.145 0.000 0.994 9 I CA -0.800 60.415 61.300 -0.142 0.000 1.158 9 I CB 1.851 39.783 38.000 -0.113 0.000 1.315 9 I HN 0.213 nan 8.210 nan 0.000 0.451 10 V N 7.338 127.164 119.914 -0.147 0.000 2.483 10 V HA 0.417 4.536 4.120 -0.001 0.000 0.295 10 V C -0.251 175.821 176.094 -0.037 0.000 1.035 10 V CA -0.644 61.603 62.300 -0.088 0.000 0.896 10 V CB 2.020 33.812 31.823 -0.052 0.000 0.986 10 V HN 0.385 nan 8.190 nan 0.000 0.447 11 L N 4.983 126.214 121.223 0.013 0.000 2.296 11 L HA 0.625 4.964 4.340 -0.001 0.000 0.286 11 L C 0.146 177.059 176.870 0.072 0.000 1.023 11 L CA 0.212 55.060 54.840 0.014 0.000 0.812 11 L CB 1.357 43.412 42.059 -0.007 0.000 1.223 11 L HN 0.562 nan 8.230 nan 0.000 0.421 12 E N 1.381 121.608 120.200 0.045 0.000 2.378 12 E HA 0.913 5.263 4.350 -0.001 0.000 0.265 12 E C -0.478 175.917 176.600 -0.342 0.000 0.932 12 E CA -0.736 55.704 56.400 0.067 0.000 0.795 12 E CB 2.503 32.407 29.700 0.341 0.000 1.296 12 E HN 0.630 nan 8.360 nan 0.000 0.438 13 G N -0.629 107.854 108.800 -0.529 0.000 2.350 13 G HA2 0.250 4.210 3.960 -0.001 0.000 0.304 13 G HA3 0.250 4.210 3.960 -0.001 0.000 0.304 13 G C -0.404 174.341 174.900 -0.258 0.000 1.421 13 G CA -0.338 44.236 45.100 -0.876 0.000 0.934 13 G HN 0.428 nan 8.290 nan 0.000 0.632 14 V N -1.317 118.525 119.914 -0.119 0.000 3.611 14 V HA 0.511 4.630 4.120 -0.001 0.000 0.296 14 V C 0.341 176.578 176.094 0.239 0.000 1.091 14 V CA -0.453 62.009 62.300 0.270 0.000 1.103 14 V CB 0.529 32.496 31.823 0.240 0.000 1.157 14 V HN 0.649 nan 8.190 nan 0.000 0.471 15 D N 0.423 121.039 120.400 0.360 0.000 2.488 15 D HA 0.200 4.839 4.640 -0.001 0.000 0.238 15 D C 1.017 177.397 176.300 0.134 0.000 1.138 15 D CA 0.801 54.947 54.000 0.244 0.000 0.873 15 D CB 0.239 41.234 40.800 0.325 0.000 1.183 15 D HN 0.726 nan 8.370 nan 0.000 0.458 16 R N 0.622 121.164 120.500 0.070 0.000 3.963 16 R HA -0.251 4.089 4.340 -0.001 0.000 0.394 16 R C 1.046 177.338 176.300 -0.013 0.000 1.131 16 R CA 0.809 56.919 56.100 0.015 0.000 1.059 16 R CB -1.620 28.672 30.300 -0.015 0.000 1.614 16 R HN 0.495 nan 8.270 nan 0.000 0.546 17 A N -0.087 122.717 122.820 -0.028 0.000 2.168 17 A HA 0.346 4.666 4.320 -0.001 0.000 0.215 17 A C 1.692 179.233 177.584 -0.071 0.000 1.152 17 A CA 1.534 53.525 52.037 -0.077 0.000 0.716 17 A CB 0.069 18.971 19.000 -0.164 0.000 0.794 17 A HN 1.027 nan 8.150 nan 0.000 0.465 18 G N -0.945 107.828 108.800 -0.046 0.000 2.148 18 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.203 18 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.203 18 G C 0.827 175.706 174.900 -0.035 0.000 0.993 18 G CA 0.511 45.589 45.100 -0.037 0.000 0.661 18 G HN 0.474 nan 8.290 nan 0.000 0.518 19 K N 0.583 120.961 120.400 -0.037 0.000 2.032 19 K HA -0.070 4.250 4.320 -0.001 0.000 0.209 19 K C 2.577 179.171 176.600 -0.011 0.000 1.048 19 K CA 1.799 58.070 56.287 -0.026 0.000 0.927 19 K CB -0.270 32.226 32.500 -0.007 0.000 0.712 19 K HN 0.325 nan 8.250 nan 0.000 0.441 20 S N 0.412 116.108 115.700 -0.006 0.000 2.371 20 S HA -0.091 4.379 4.470 -0.001 0.000 0.224 20 S C 2.074 176.664 174.600 -0.017 0.000 1.029 20 S CA 1.483 59.678 58.200 -0.008 0.000 0.978 20 S CB -0.247 62.950 63.200 -0.004 0.000 0.833 20 S HN 0.328 nan 8.310 nan 0.000 0.466 21 T N 2.244 116.787 114.554 -0.019 0.000 2.746 21 T HA -0.078 4.272 4.350 -0.001 0.000 0.267 21 T C 1.924 176.607 174.700 -0.028 0.000 1.039 21 T CA 1.038 63.121 62.100 -0.028 0.000 1.142 21 T CB -0.232 68.620 68.868 -0.027 0.000 0.866 21 T HN 0.262 nan 8.240 nan 0.000 0.444 22 Q N 0.814 120.606 119.800 -0.012 0.000 2.172 22 Q HA 0.075 4.415 4.340 -0.001 0.000 0.200 22 Q C 2.672 178.681 176.000 0.014 0.000 0.964 22 Q CA 0.868 56.679 55.803 0.014 0.000 0.855 22 Q CB -0.466 28.283 28.738 0.019 0.000 0.918 22 Q HN 0.445 nan 8.270 nan 0.000 0.444 23 S N 0.802 116.499 115.700 -0.005 0.000 2.368 23 S HA -0.071 4.399 4.470 -0.001 0.000 0.224 23 S C 1.904 176.493 174.600 -0.017 0.000 1.029 23 S CA 0.810 59.004 58.200 -0.010 0.000 0.988 23 S CB -0.063 63.127 63.200 -0.017 0.000 0.838 23 S HN 0.346 nan 8.310 nan 0.000 0.462 24 R N 1.342 121.826 120.500 -0.028 0.000 2.073 24 R HA -0.015 4.325 4.340 -0.001 0.000 0.234 24 R C 2.315 178.585 176.300 -0.052 0.000 1.134 24 R CA 1.211 57.288 56.100 -0.038 0.000 0.952 24 R CB -0.240 30.034 30.300 -0.044 0.000 0.850 24 R HN 0.353 nan 8.270 nan 0.000 0.433 25 K N 0.437 120.790 120.400 -0.079 0.000 2.097 25 K HA -0.135 4.185 4.320 -0.001 0.000 0.205 25 K C 2.057 178.627 176.600 -0.050 0.000 1.050 25 K CA 0.870 57.051 56.287 -0.178 0.000 0.938 25 K CB -0.189 32.082 32.500 -0.383 0.000 0.718 25 K HN 0.029 nan 8.250 nan 0.000 0.442 26 L N 1.006 122.270 121.223 0.069 0.000 2.017 26 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 26 L C 2.009 178.914 176.870 0.059 0.000 1.073 26 L CA 1.508 56.428 54.840 0.133 0.000 0.745 26 L CB -0.411 41.687 42.059 0.065 0.000 0.894 26 L HN -0.122 nan 8.230 nan 0.000 0.432 27 V N 0.085 120.006 119.914 0.012 0.000 2.332 27 V HA -0.329 3.791 4.120 -0.001 0.000 0.248 27 V C 2.621 178.723 176.094 0.014 0.000 1.055 27 V CA 2.066 64.366 62.300 0.000 0.000 1.038 27 V CB -0.765 31.048 31.823 -0.016 0.000 0.651 27 V HN 0.641 nan 8.190 nan 0.000 0.450 28 E N 0.309 120.510 120.200 0.002 0.000 2.058 28 E HA -0.252 4.098 4.350 -0.001 0.000 0.194 28 E C 2.231 178.851 176.600 0.033 0.000 0.997 28 E CA 1.551 57.951 56.400 -0.000 0.000 0.801 28 E CB -0.239 29.438 29.700 -0.038 0.000 0.746 28 E HN 0.563 nan 8.360 nan 0.000 0.450 29 A N 0.995 123.858 122.820 0.070 0.000 1.898 29 A HA -0.118 4.202 4.320 -0.001 0.000 0.216 29 A C 2.232 179.886 177.584 0.117 0.000 1.181 29 A CA 1.061 53.173 52.037 0.126 0.000 0.620 29 A CB -0.595 18.572 19.000 0.278 0.000 0.819 29 A HN 0.310 nan 8.150 nan 0.000 0.442 30 L N -0.876 120.407 121.223 0.100 0.000 2.046 30 L HA -0.241 4.099 4.340 -0.001 0.000 0.208 30 L C 2.699 179.681 176.870 0.186 0.000 1.077 30 L CA 1.287 56.211 54.840 0.139 0.000 0.747 30 L CB -0.738 41.311 42.059 -0.015 0.000 0.896 30 L HN 0.470 nan 8.230 nan 0.000 0.432 31 C N -0.192 119.168 119.300 0.100 0.000 2.425 31 C HA -0.109 4.351 4.460 -0.001 0.000 0.277 31 C C 3.086 178.108 174.990 0.053 0.000 1.280 31 C CA 0.700 59.761 59.018 0.072 0.000 1.744 31 C CB -1.017 26.746 27.740 0.038 0.000 1.989 31 C HN 0.604 nan 8.230 nan 0.000 0.491 32 A N -0.013 122.839 122.820 0.053 0.000 2.066 32 A HA 0.253 4.573 4.320 -0.001 0.000 0.218 32 A C 2.028 179.631 177.584 0.032 0.000 1.157 32 A CA 1.563 53.621 52.037 0.035 0.000 0.670 32 A CB -0.429 18.591 19.000 0.034 0.000 0.804 32 A HN 0.576 nan 8.150 nan 0.000 0.453 33 A N -1.632 121.222 122.820 0.057 0.000 2.370 33 A HA 0.457 4.777 4.320 -0.001 0.000 0.238 33 A C 1.579 179.109 177.584 -0.089 0.000 1.289 33 A CA 0.937 52.986 52.037 0.020 0.000 0.885 33 A CB -1.017 18.038 19.000 0.093 0.000 0.961 33 A HN 1.748 nan 8.150 nan 0.000 0.499 34 G N -0.982 107.780 108.800 -0.062 0.000 2.176 34 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.253 34 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.253 34 G C 0.197 175.020 174.900 -0.128 0.000 0.979 34 G CA 0.280 45.314 45.100 -0.109 0.000 0.641 34 G HN 0.675 nan 8.290 nan 0.000 0.530 35 H N 0.372 119.439 119.070 -0.005 0.000 2.551 35 H HA 0.407 4.963 4.556 -0.000 0.000 0.358 35 H C 0.758 176.081 175.328 -0.008 0.000 1.151 35 H CA -0.033 56.011 56.048 -0.007 0.000 1.374 35 H CB 0.593 30.350 29.762 -0.008 0.000 1.473 35 H HN 0.231 nan 8.280 nan 0.000 0.574 36 R N 1.018 121.593 120.500 0.125 0.000 2.196 36 R HA 0.526 4.866 4.340 -0.001 0.000 0.340 36 R C -0.619 175.713 176.300 0.053 0.000 1.043 36 R CA -0.373 55.766 56.100 0.064 0.000 0.883 36 R CB 0.770 31.093 30.300 0.037 0.000 1.078 36 R HN 0.569 nan 8.270 nan 0.000 0.462 37 A N 3.191 126.032 122.820 0.035 0.000 2.475 37 A HA 0.556 4.876 4.320 -0.001 0.000 0.301 37 A C -1.027 176.553 177.584 -0.008 0.000 1.059 37 A CA -0.788 51.250 52.037 0.002 0.000 0.710 37 A CB 1.668 20.662 19.000 -0.011 0.000 1.288 37 A HN 0.671 nan 8.150 nan 0.000 0.408 38 E N 0.192 120.378 120.200 -0.023 0.000 2.367 38 E HA 0.479 4.829 4.350 -0.001 0.000 0.273 38 E C -1.658 174.917 176.600 -0.041 0.000 0.903 38 E CA -0.918 55.465 56.400 -0.028 0.000 0.764 38 E CB 2.647 32.331 29.700 -0.026 0.000 1.252 38 E HN 0.514 nan 8.360 nan 0.000 0.446 39 L N 2.708 123.904 121.223 -0.045 0.000 2.307 39 L HA 0.499 4.838 4.340 -0.001 0.000 0.282 39 L C -1.534 175.286 176.870 -0.084 0.000 1.051 39 L CA -0.067 54.738 54.840 -0.059 0.000 0.804 39 L CB 0.565 42.594 42.059 -0.051 0.000 1.197 39 L HN 0.468 nan 8.230 nan 0.000 0.431 40 L N 5.133 126.290 121.223 -0.110 0.000 2.333 40 L HA 0.752 5.092 4.340 -0.001 0.000 0.263 40 L C -0.776 175.948 176.870 -0.244 0.000 1.014 40 L CA -1.057 53.666 54.840 -0.195 0.000 0.820 40 L CB 2.011 43.951 42.059 -0.198 0.000 1.352 40 L HN 0.674 nan 8.230 nan 0.000 0.421 41 R N 1.119 121.363 120.500 -0.427 0.000 2.707 41 R HA 0.590 4.930 4.340 -0.001 0.000 0.272 41 R C -2.231 173.692 176.300 -0.629 0.000 1.011 41 R CA -0.605 55.295 56.100 -0.333 0.000 0.893 41 R CB 1.354 31.569 30.300 -0.142 0.000 1.233 41 R HN 0.297 nan 8.270 nan 0.000 0.464 42 F N 1.699 121.705 119.950 0.095 0.000 2.551 42 F HA 0.579 5.105 4.527 -0.000 0.000 0.316 42 F C -1.837 174.043 175.800 0.132 0.000 1.089 42 F CA -2.202 55.870 58.000 0.119 0.000 0.915 42 F CB 2.120 41.198 39.000 0.130 0.000 1.186 42 F HN 0.377 nan 8.300 nan 0.000 0.456 43 P HA 0.048 nan 4.420 nan 0.000 0.272 43 P C -0.799 176.594 177.300 0.155 0.000 1.223 43 P CA -0.231 63.101 63.100 0.387 0.000 0.784 43 P CB 1.016 32.932 31.700 0.360 0.000 0.923 44 E N 1.954 122.227 120.200 0.122 0.000 1.963 44 E HA 0.100 4.449 4.350 -0.001 0.000 0.274 44 E C 0.584 177.201 176.600 0.028 0.000 1.061 44 E CA -0.129 56.255 56.400 -0.027 0.000 0.847 44 E CB -0.125 29.528 29.700 -0.078 0.000 1.083 44 E HN 0.185 nan 8.360 nan 0.000 0.402 45 R N 2.128 122.637 120.500 0.014 0.000 2.323 45 R HA -0.008 4.332 4.340 -0.001 0.000 0.198 45 R C 1.408 177.711 176.300 0.004 0.000 0.988 45 R CA 0.880 56.989 56.100 0.015 0.000 1.041 45 R CB 0.044 30.354 30.300 0.017 0.000 0.926 45 R HN 0.511 nan 8.270 nan 0.000 0.476 46 S N -0.254 115.446 115.700 -0.001 0.000 2.470 46 S HA -0.068 4.402 4.470 -0.001 0.000 0.225 46 S C 1.297 175.900 174.600 0.005 0.000 1.006 46 S CA 0.325 58.524 58.200 -0.002 0.000 0.934 46 S CB -0.176 63.019 63.200 -0.009 0.000 0.778 46 S HN 0.296 nan 8.310 nan 0.000 0.517 47 T N 0.008 114.570 114.554 0.013 0.000 2.788 47 T HA 0.371 4.721 4.350 -0.001 0.000 0.280 47 T C 0.828 175.534 174.700 0.009 0.000 0.984 47 T CA -0.492 61.618 62.100 0.017 0.000 0.972 47 T CB 0.677 69.565 68.868 0.034 0.000 1.039 47 T HN 0.268 nan 8.240 nan 0.000 0.530 48 E N 0.085 120.290 120.200 0.008 0.000 2.070 48 E HA -0.118 4.231 4.350 -0.001 0.000 0.197 48 E C 2.034 178.629 176.600 -0.007 0.000 1.004 48 E CA 1.400 57.801 56.400 0.001 0.000 0.805 48 E CB -0.400 29.303 29.700 0.004 0.000 0.744 48 E HN 0.624 nan 8.360 nan 0.000 0.451 49 I N 0.912 121.479 120.570 -0.006 0.000 2.179 49 I HA -0.184 3.986 4.170 -0.001 0.000 0.242 49 I C 2.609 178.698 176.117 -0.047 0.000 1.088 49 I CA 1.208 62.492 61.300 -0.027 0.000 1.357 49 I CB -0.626 37.366 38.000 -0.013 0.000 1.051 49 I HN 0.184 nan 8.210 nan 0.000 0.409 50 G N 0.839 109.629 108.800 -0.015 0.000 2.450 50 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.220 50 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.220 50 G C 1.734 176.619 174.900 -0.024 0.000 1.130 50 G CA 0.687 45.779 45.100 -0.014 0.000 0.760 50 G HN 0.339 nan 8.290 nan 0.000 0.557 51 K N -0.230 120.160 120.400 -0.017 0.000 2.097 51 K HA 0.130 4.449 4.320 -0.001 0.000 0.205 51 K C 2.457 179.046 176.600 -0.019 0.000 1.050 51 K CA 0.533 56.813 56.287 -0.013 0.000 0.938 51 K CB -0.206 32.289 32.500 -0.007 0.000 0.718 51 K HN 0.284 nan 8.250 nan 0.000 0.442 52 L N 0.773 121.976 121.223 -0.035 0.000 2.056 52 L HA -0.173 4.167 4.340 -0.001 0.000 0.207 52 L C 2.256 179.096 176.870 -0.051 0.000 1.078 52 L CA 1.025 55.842 54.840 -0.038 0.000 0.749 52 L CB -0.504 41.522 42.059 -0.055 0.000 0.901 52 L HN 0.163 nan 8.230 nan 0.000 0.433 53 L N -0.933 120.216 121.223 -0.124 0.000 2.046 53 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 53 L C 2.861 179.725 176.870 -0.010 0.000 1.077 53 L CA 1.309 56.034 54.840 -0.191 0.000 0.747 53 L CB -0.526 41.298 42.059 -0.391 0.000 0.896 53 L HN 0.239 nan 8.230 nan 0.000 0.432 54 S N -0.946 114.753 115.700 -0.001 0.000 2.368 54 S HA -0.209 4.261 4.470 -0.001 0.000 0.224 54 S C 2.306 176.916 174.600 0.018 0.000 1.029 54 S CA 1.665 59.878 58.200 0.021 0.000 0.988 54 S CB -0.153 63.053 63.200 0.011 0.000 0.838 54 S HN 0.432 nan 8.310 nan 0.000 0.462 55 S N -0.471 115.241 115.700 0.019 0.000 2.368 55 S HA -0.167 4.303 4.470 -0.001 0.000 0.225 55 S C 1.722 176.337 174.600 0.025 0.000 1.030 55 S CA 1.539 59.748 58.200 0.015 0.000 0.999 55 S CB -0.757 62.454 63.200 0.019 0.000 0.844 55 S HN 0.744 nan 8.310 nan 0.000 0.459 56 Y N 1.835 122.096 120.300 -0.066 0.000 2.145 56 Y HA -0.027 4.523 4.550 -0.001 0.000 0.286 56 Y C 1.947 177.790 175.900 -0.094 0.000 1.145 56 Y CA 1.821 59.878 58.100 -0.072 0.000 1.148 56 Y CB -0.558 37.856 38.460 -0.076 0.000 0.981 56 Y HN 0.256 nan 8.280 nan 0.000 0.507 57 L N 0.039 121.199 121.223 -0.104 0.000 2.191 57 L HA -0.243 4.097 4.340 -0.001 0.000 0.212 57 L C 2.040 178.771 176.870 -0.232 0.000 1.103 57 L CA 1.515 56.223 54.840 -0.220 0.000 0.769 57 L CB -0.455 41.608 42.059 0.005 0.000 0.908 57 L HN 0.353 nan 8.230 nan 0.000 0.438 58 Q N -0.175 119.537 119.800 -0.147 0.000 2.403 58 Q HA -0.011 4.329 4.340 -0.001 0.000 0.203 58 Q C 0.155 176.073 176.000 -0.137 0.000 0.932 58 Q CA -0.038 55.696 55.803 -0.114 0.000 0.945 58 Q CB 0.334 29.037 28.738 -0.059 0.000 1.045 58 Q HN 0.279 nan 8.270 nan 0.000 0.511 59 K N -0.599 119.678 120.400 -0.206 0.000 3.281 59 K HA -0.247 4.072 4.320 -0.001 0.000 0.295 59 K C 0.363 176.902 176.600 -0.102 0.000 1.233 59 K CA 0.879 57.052 56.287 -0.190 0.000 0.866 59 K CB -1.081 31.316 32.500 -0.173 0.000 1.265 59 K HN 0.203 nan 8.250 nan 0.000 0.482 60 K N 0.751 121.107 120.400 -0.073 0.000 2.365 60 K HA -0.006 4.314 4.320 -0.001 0.000 0.197 60 K C 0.829 177.420 176.600 -0.015 0.000 1.042 60 K CA 1.018 57.284 56.287 -0.035 0.000 0.987 60 K CB 0.340 32.826 32.500 -0.024 0.000 0.779 60 K HN 0.402 nan 8.250 nan 0.000 0.484 61 S N -0.035 115.661 115.700 -0.007 0.000 2.579 61 S HA 0.391 4.861 4.470 -0.001 0.000 0.272 61 S C -1.638 173.010 174.600 0.081 0.000 1.141 61 S CA -1.152 57.071 58.200 0.038 0.000 0.843 61 S CB 2.338 65.573 63.200 0.058 0.000 1.122 61 S HN -0.094 nan 8.310 nan 0.000 0.468 62 D N 0.145 120.609 120.400 0.107 0.000 2.248 62 D HA 0.727 5.366 4.640 -0.001 0.000 0.246 62 D C -1.196 175.222 176.300 0.195 0.000 1.027 62 D CA -0.229 53.872 54.000 0.168 0.000 0.853 62 D CB 1.895 42.753 40.800 0.097 0.000 1.243 62 D HN 0.516 nan 8.370 nan 0.000 0.462 63 V N 2.008 122.079 119.914 0.261 0.000 2.760 63 V HA 0.248 4.368 4.120 -0.001 0.000 0.309 63 V C -0.074 176.072 176.094 0.086 0.000 1.077 63 V CA -1.047 61.304 62.300 0.085 0.000 0.910 63 V CB 1.973 33.724 31.823 -0.119 0.000 1.008 63 V HN 0.481 nan 8.190 nan 0.000 0.424 64 E N 2.422 122.676 120.200 0.089 0.000 2.452 64 E HA -0.043 4.307 4.350 -0.001 0.000 0.261 64 E C 0.407 177.101 176.600 0.157 0.000 0.987 64 E CA 0.155 56.640 56.400 0.141 0.000 0.926 64 E CB 0.999 30.786 29.700 0.145 0.000 0.934 64 E HN 0.669 nan 8.360 nan 0.000 0.452 65 D N 3.535 124.056 120.400 0.201 0.000 2.123 65 D HA -0.189 4.451 4.640 -0.001 0.000 0.196 65 D C 1.468 177.878 176.300 0.183 0.000 0.992 65 D CA 1.498 55.583 54.000 0.143 0.000 0.833 65 D CB -0.090 40.788 40.800 0.130 0.000 0.954 65 D HN 0.577 nan 8.370 nan 0.000 0.455 66 H N -0.197 119.091 119.070 0.363 0.000 2.363 66 H HA 0.002 4.558 4.556 -0.001 0.000 0.301 66 H C 2.248 177.824 175.328 0.413 0.000 1.074 66 H CA 1.336 57.658 56.048 0.458 0.000 1.354 66 H CB -0.326 29.585 29.762 0.248 0.000 1.397 66 H HN -0.037 nan 8.280 nan 0.000 0.516 67 S N -0.124 115.792 115.700 0.360 0.000 2.359 67 S HA -0.176 4.293 4.470 -0.001 0.000 0.224 67 S C 2.370 177.051 174.600 0.135 0.000 1.035 67 S CA 1.238 59.567 58.200 0.215 0.000 1.018 67 S CB -0.647 62.625 63.200 0.120 0.000 0.876 67 S HN 0.280 nan 8.310 nan 0.000 0.448 68 V N 1.179 121.127 119.914 0.058 0.000 2.427 68 V HA -0.129 3.991 4.120 -0.001 0.000 0.248 68 V C 2.245 178.441 176.094 0.170 0.000 1.051 68 V CA 2.736 64.984 62.300 -0.087 0.000 1.048 68 V CB -0.796 30.768 31.823 -0.432 0.000 0.666 68 V HN 0.782 nan 8.190 nan 0.000 0.456 69 H N -0.133 119.074 119.070 0.229 0.000 2.353 69 H HA -0.156 4.400 4.556 -0.000 0.000 0.298 69 H C 1.960 177.449 175.328 0.268 0.000 1.103 69 H CA 2.575 58.812 56.048 0.316 0.000 1.293 69 H CB -0.235 29.747 29.762 0.367 0.000 1.372 69 H HN 0.446 nan 8.280 nan 0.000 0.501 70 L N -0.417 120.953 121.223 0.245 0.000 2.156 70 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 70 L C 2.426 179.322 176.870 0.045 0.000 1.095 70 L CA 0.626 55.535 54.840 0.114 0.000 0.770 70 L CB -0.291 41.878 42.059 0.185 0.000 0.914 70 L HN 0.310 nan 8.230 nan 0.000 0.439 71 L N -1.459 119.774 121.223 0.016 0.000 2.093 71 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 71 L C 2.533 179.357 176.870 -0.077 0.000 1.085 71 L CA 1.167 55.969 54.840 -0.064 0.000 0.755 71 L CB -0.465 41.495 42.059 -0.166 0.000 0.904 71 L HN 0.117 nan 8.230 nan 0.000 0.435 72 F N -0.242 119.668 119.950 -0.066 0.000 2.126 72 F HA -0.261 4.265 4.527 -0.001 0.000 0.299 72 F C 3.000 178.716 175.800 -0.140 0.000 1.096 72 F CA 1.814 59.766 58.000 -0.080 0.000 1.255 72 F CB -0.681 38.259 39.000 -0.100 0.000 0.997 72 F HN 0.015 nan 8.300 nan 0.000 0.479 73 S N -0.409 115.292 115.700 0.002 0.000 2.387 73 S HA -0.098 4.372 4.470 -0.001 0.000 0.226 73 S C 2.284 176.932 174.600 0.082 0.000 1.026 73 S CA 0.955 59.121 58.200 -0.056 0.000 0.972 73 S CB -0.509 62.659 63.200 -0.053 0.000 0.814 73 S HN 0.277 nan 8.310 nan 0.000 0.477 74 A N 1.862 124.748 122.820 0.110 0.000 1.972 74 A HA -0.110 4.210 4.320 -0.001 0.000 0.219 74 A C 2.048 179.708 177.584 0.127 0.000 1.169 74 A CA 1.595 53.724 52.037 0.152 0.000 0.635 74 A CB -1.019 18.023 19.000 0.071 0.000 0.810 74 A HN 0.774 nan 8.150 nan 0.000 0.446 75 N N -0.639 118.107 118.700 0.076 0.000 2.309 75 N HA -0.148 4.592 4.740 -0.001 0.000 0.182 75 N C 1.943 177.526 175.510 0.122 0.000 1.018 75 N CA 0.949 54.070 53.050 0.119 0.000 0.876 75 N CB -0.060 38.510 38.487 0.137 0.000 0.972 75 N HN 0.528 nan 8.380 nan 0.000 0.434 76 R N -0.510 119.902 120.500 -0.146 0.000 2.055 76 R HA -0.065 4.275 4.340 -0.001 0.000 0.226 76 R C 1.994 178.149 176.300 -0.242 0.000 1.135 76 R CA 1.430 57.219 56.100 -0.518 0.000 0.959 76 R CB -0.369 29.328 30.300 -1.006 0.000 0.854 76 R HN 0.307 nan 8.270 nan 0.000 0.431 77 W N 2.155 123.378 121.300 -0.130 0.000 2.325 77 W HA -0.218 4.442 4.660 -0.001 0.000 0.299 77 W C 2.172 178.688 176.519 -0.004 0.000 1.215 77 W CA 1.507 58.812 57.345 -0.067 0.000 1.244 77 W CB -0.103 29.315 29.460 -0.070 0.000 1.140 77 W HN 0.323 nan 8.180 nan 0.000 0.523 78 E N -0.404 119.935 120.200 0.232 0.000 2.265 78 E HA -0.225 4.125 4.350 -0.001 0.000 0.196 78 E C 1.550 178.243 176.600 0.156 0.000 0.996 78 E CA 1.006 57.508 56.400 0.170 0.000 0.832 78 E CB -0.405 29.374 29.700 0.131 0.000 0.756 78 E HN 0.280 nan 8.360 nan 0.000 0.491 79 Q N 0.481 120.388 119.800 0.178 0.000 2.319 79 Q HA 0.110 4.450 4.340 -0.001 0.000 0.202 79 Q C 2.132 178.214 176.000 0.137 0.000 0.896 79 Q CA 0.149 56.061 55.803 0.181 0.000 0.942 79 Q CB 0.854 29.788 28.738 0.327 0.000 1.083 79 Q HN 0.240 nan 8.270 nan 0.000 0.510 80 V N 1.744 121.725 119.914 0.112 0.000 2.343 80 V HA -0.183 3.937 4.120 -0.001 0.000 0.247 80 V C -0.705 175.440 176.094 0.086 0.000 1.051 80 V CA 1.866 64.212 62.300 0.076 0.000 1.036 80 V CB -1.479 30.393 31.823 0.081 0.000 0.654 80 V HN 0.210 nan 8.190 nan 0.000 0.451 81 P HA -0.168 nan 4.420 nan 0.000 0.215 81 P C 1.908 179.241 177.300 0.055 0.000 1.153 81 P CA 1.255 64.398 63.100 0.073 0.000 0.853 81 P CB -0.064 31.679 31.700 0.071 0.000 0.788 82 L N -0.843 120.414 121.223 0.058 0.000 2.017 82 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 82 L C 2.212 179.104 176.870 0.036 0.000 1.073 82 L CA 1.748 56.614 54.840 0.043 0.000 0.745 82 L CB -1.142 40.944 42.059 0.046 0.000 0.894 82 L HN -0.148 nan 8.230 nan 0.000 0.432 83 I N -0.437 120.161 120.570 0.047 0.000 2.163 83 I HA -0.336 3.834 4.170 -0.001 0.000 0.243 83 I C 2.436 178.561 176.117 0.013 0.000 1.085 83 I CA 1.612 62.930 61.300 0.029 0.000 1.347 83 I CB -0.364 37.660 38.000 0.040 0.000 1.044 83 I HN 0.278 nan 8.210 nan 0.000 0.408 84 K N 0.215 120.627 120.400 0.021 0.000 2.097 84 K HA -0.207 4.113 4.320 -0.001 0.000 0.205 84 K C 2.055 178.663 176.600 0.014 0.000 1.050 84 K CA 1.218 57.515 56.287 0.015 0.000 0.938 84 K CB -0.132 32.384 32.500 0.027 0.000 0.718 84 K HN 0.328 nan 8.250 nan 0.000 0.442 85 E N 1.267 121.479 120.200 0.019 0.000 2.031 85 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 85 E C 1.777 178.382 176.600 0.008 0.000 0.994 85 E CA 1.171 57.580 56.400 0.015 0.000 0.800 85 E CB 0.265 29.975 29.700 0.018 0.000 0.752 85 E HN 0.043 nan 8.360 nan 0.000 0.447 86 K N 0.475 120.879 120.400 0.007 0.000 2.032 86 K HA -0.163 4.156 4.320 -0.001 0.000 0.209 86 K C 2.352 178.950 176.600 -0.004 0.000 1.048 86 K CA 1.088 57.375 56.287 0.000 0.000 0.927 86 K CB -0.544 31.954 32.500 -0.003 0.000 0.712 86 K HN 0.287 nan 8.250 nan 0.000 0.441 87 L N 1.485 122.703 121.223 -0.008 0.000 2.079 87 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 87 L C 2.641 179.507 176.870 -0.006 0.000 1.081 87 L CA 1.586 56.418 54.840 -0.013 0.000 0.752 87 L CB -0.723 41.323 42.059 -0.022 0.000 0.896 87 L HN 0.240 nan 8.230 nan 0.000 0.433 88 S N -0.830 114.869 115.700 -0.001 0.000 2.423 88 S HA -0.212 4.258 4.470 -0.001 0.000 0.231 88 S C 1.775 176.377 174.600 0.003 0.000 1.014 88 S CA 0.798 58.999 58.200 0.002 0.000 0.965 88 S CB -0.263 62.941 63.200 0.006 0.000 0.785 88 S HN 0.510 nan 8.310 nan 0.000 0.495 89 Q N 0.446 120.248 119.800 0.003 0.000 2.403 89 Q HA 0.311 4.650 4.340 -0.001 0.000 0.203 89 Q C 1.241 177.244 176.000 0.005 0.000 0.932 89 Q CA 0.321 56.127 55.803 0.004 0.000 0.945 89 Q CB 0.123 28.864 28.738 0.004 0.000 1.045 89 Q HN 0.814 nan 8.270 nan 0.000 0.511 90 G N 0.122 108.925 108.800 0.005 0.000 2.159 90 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.227 90 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.227 90 G C -0.022 174.885 174.900 0.012 0.000 0.986 90 G CA -0.145 44.961 45.100 0.009 0.000 0.651 90 G HN 0.186 nan 8.290 nan 0.000 0.523 91 V N 1.885 121.801 119.914 0.004 0.000 2.406 91 V HA 0.502 4.621 4.120 -0.001 0.000 0.272 91 V C 0.999 177.085 176.094 -0.013 0.000 1.043 91 V CA 0.098 62.399 62.300 0.002 0.000 0.915 91 V CB 1.342 33.164 31.823 -0.002 0.000 0.988 91 V HN 0.282 nan 8.190 nan 0.000 0.466 92 T N 7.234 121.777 114.554 -0.018 0.000 2.884 92 T HA 0.484 4.834 4.350 -0.001 0.000 0.298 92 T C -0.153 174.515 174.700 -0.054 0.000 0.998 92 T CA 0.035 62.106 62.100 -0.049 0.000 1.124 92 T CB 0.200 69.020 68.868 -0.080 0.000 0.931 92 T HN 0.360 nan 8.240 nan 0.000 0.531 93 L N 3.643 124.825 121.223 -0.068 0.000 2.313 93 L HA 0.552 4.892 4.340 -0.001 0.000 0.283 93 L C -0.456 176.362 176.870 -0.086 0.000 1.013 93 L CA -1.072 53.727 54.840 -0.069 0.000 0.816 93 L CB 1.803 43.822 42.059 -0.067 0.000 1.236 93 L HN 0.311 nan 8.230 nan 0.000 0.419 94 V N 4.516 124.385 119.914 -0.074 0.000 2.333 94 V HA 0.320 4.439 4.120 -0.001 0.000 0.274 94 V C -0.011 176.044 176.094 -0.065 0.000 1.028 94 V CA -0.525 61.732 62.300 -0.071 0.000 0.851 94 V CB 1.774 33.565 31.823 -0.054 0.000 1.000 94 V HN 0.422 nan 8.190 nan 0.000 0.456 95 V N 3.812 123.686 119.914 -0.065 0.000 2.384 95 V HA 0.367 4.486 4.120 -0.001 0.000 0.287 95 V C -0.165 175.946 176.094 0.030 0.000 1.020 95 V CA -0.633 61.652 62.300 -0.026 0.000 0.850 95 V CB 1.882 33.673 31.823 -0.052 0.000 0.987 95 V HN 0.841 nan 8.190 nan 0.000 0.436 96 D N 6.187 126.609 120.400 0.037 0.000 2.441 96 D HA 0.394 5.033 4.640 -0.001 0.000 0.221 96 D C 0.247 176.641 176.300 0.156 0.000 1.156 96 D CA -0.016 54.023 54.000 0.065 0.000 0.896 96 D CB -0.115 40.694 40.800 0.015 0.000 1.028 96 D HN 0.596 nan 8.370 nan 0.000 0.509 97 R N 1.054 121.687 120.500 0.222 0.000 0.959 97 R HA -0.224 4.116 4.340 -0.001 0.000 0.432 97 R C -1.402 175.186 176.300 0.480 0.000 1.366 97 R CA 0.112 56.409 56.100 0.327 0.000 1.194 97 R CB -0.992 29.472 30.300 0.272 0.000 3.435 97 R HN 0.544 nan 8.270 nan 0.000 0.516 98 Y N -0.079 120.359 120.300 0.230 0.000 3.193 98 Y HA 0.561 5.111 4.550 -0.000 0.000 0.256 98 Y C 0.715 176.510 175.900 -0.175 0.000 2.210 98 Y CA 0.372 58.472 58.100 -0.000 0.000 0.989 98 Y CB -0.031 38.410 38.460 -0.032 0.000 1.988 98 Y HN 0.577 nan 8.280 nan 0.000 0.441 99 A N 0.267 122.599 122.820 -0.814 0.000 2.019 99 A HA -0.065 4.255 4.320 -0.001 0.000 0.219 99 A C 1.697 179.093 177.584 -0.312 0.000 1.164 99 A CA 1.744 53.334 52.037 -0.745 0.000 0.644 99 A CB -1.210 17.081 19.000 -1.182 0.000 0.805 99 A HN 0.533 nan 8.150 nan 0.000 0.449 100 F N 0.304 120.394 119.950 0.233 0.000 2.134 100 F HA -0.112 4.415 4.527 -0.001 0.000 0.299 100 F C 2.770 178.752 175.800 0.304 0.000 1.097 100 F CA 1.376 59.637 58.000 0.436 0.000 1.264 100 F CB -0.946 38.461 39.000 0.678 0.000 1.001 100 F HN 0.102 nan 8.300 nan 0.000 0.479 101 S N 0.199 116.220 115.700 0.536 0.000 2.370 101 S HA -0.134 4.336 4.470 -0.001 0.000 0.226 101 S C 2.509 177.238 174.600 0.215 0.000 1.033 101 S CA 1.217 59.697 58.200 0.467 0.000 1.011 101 S CB -1.112 62.317 63.200 0.383 0.000 0.852 101 S HN 0.511 nan 8.310 nan 0.000 0.457 102 G N 1.289 110.122 108.800 0.054 0.000 2.459 102 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.217 102 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.217 102 G C 1.468 176.457 174.900 0.149 0.000 1.183 102 G CA 1.268 46.343 45.100 -0.041 0.000 0.776 102 G HN 0.436 nan 8.290 nan 0.000 0.552 103 V N 1.497 121.512 119.914 0.169 0.000 2.358 103 V HA -0.082 4.038 4.120 -0.001 0.000 0.246 103 V C 3.321 179.392 176.094 -0.039 0.000 1.047 103 V CA 2.010 64.394 62.300 0.140 0.000 1.035 103 V CB -0.874 31.028 31.823 0.132 0.000 0.658 103 V HN 0.489 nan 8.190 nan 0.000 0.452 104 A N -0.669 122.034 122.820 -0.195 0.000 1.930 104 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 104 A C 2.023 179.309 177.584 -0.497 0.000 1.175 104 A CA 1.677 53.407 52.037 -0.512 0.000 0.627 104 A CB -0.617 17.598 19.000 -1.308 0.000 0.815 104 A HN 0.470 nan 8.150 nan 0.000 0.443 105 F N 0.138 119.940 119.950 -0.247 0.000 2.149 105 F HA -0.065 4.462 4.527 -0.000 0.000 0.294 105 F C 2.753 178.452 175.800 -0.168 0.000 1.095 105 F CA 1.870 59.754 58.000 -0.194 0.000 1.276 105 F CB -0.729 38.153 39.000 -0.196 0.000 1.023 105 F HN 0.105 nan 8.300 nan 0.000 0.480 106 T N -0.883 113.672 114.554 0.002 0.000 2.821 106 T HA -0.083 4.267 4.350 -0.001 0.000 0.267 106 T C 2.253 176.762 174.700 -0.319 0.000 1.046 106 T CA 1.292 63.262 62.100 -0.216 0.000 1.139 106 T CB -0.870 67.863 68.868 -0.225 0.000 0.871 106 T HN 0.407 nan 8.240 nan 0.000 0.454 107 G N 0.734 109.418 108.800 -0.194 0.000 2.559 107 G HA2 0.085 4.045 3.960 -0.001 0.000 0.216 107 G HA3 0.085 4.045 3.960 -0.001 0.000 0.216 107 G C 1.508 176.289 174.900 -0.198 0.000 1.126 107 G CA 0.650 45.668 45.100 -0.137 0.000 0.778 107 G HN 0.565 nan 8.290 nan 0.000 0.543 108 A N -0.236 122.380 122.820 -0.341 0.000 2.208 108 A HA 0.304 4.624 4.320 -0.001 0.000 0.209 108 A C 1.294 178.709 177.584 -0.282 0.000 1.161 108 A CA 0.281 52.013 52.037 -0.508 0.000 0.782 108 A CB 0.051 18.337 19.000 -1.190 0.000 0.816 108 A HN 0.359 nan 8.150 nan 0.000 0.477 109 K N 0.413 120.763 120.400 -0.084 0.000 2.098 109 K HA 0.356 4.675 4.320 -0.001 0.000 0.257 109 K C -0.292 176.404 176.600 0.159 0.000 0.999 109 K CA -0.579 55.767 56.287 0.097 0.000 0.924 109 K CB 0.651 33.171 32.500 0.032 0.000 1.028 109 K HN 0.112 nan 8.250 nan 0.000 0.466 110 E N 1.716 122.021 120.200 0.174 0.000 2.392 110 E HA -0.012 4.338 4.350 -0.001 0.000 0.264 110 E C -0.513 176.169 176.600 0.136 0.000 1.024 110 E CA 0.551 57.023 56.400 0.120 0.000 0.903 110 E CB 0.182 29.928 29.700 0.077 0.000 0.963 110 E HN 0.488 nan 8.360 nan 0.000 0.432 111 N N 1.958 120.672 118.700 0.024 0.000 2.754 111 N HA -0.242 4.498 4.740 -0.001 0.000 0.248 111 N C -1.292 174.037 175.510 -0.302 0.000 1.093 111 N CA 0.807 53.786 53.050 -0.118 0.000 0.699 111 N CB -1.441 36.948 38.487 -0.163 0.000 1.016 111 N HN 0.260 nan 8.380 nan 0.000 0.552 112 F N 0.800 120.673 119.950 -0.128 0.000 2.445 112 F HA 0.282 4.809 4.527 -0.000 0.000 0.348 112 F C 0.784 176.540 175.800 -0.074 0.000 1.125 112 F CA -0.772 57.138 58.000 -0.150 0.000 0.983 112 F CB 1.228 40.124 39.000 -0.173 0.000 1.198 112 F HN -0.033 nan 8.300 nan 0.000 0.436 113 S N 3.041 118.792 115.700 0.086 0.000 2.580 113 S HA 0.215 4.685 4.470 -0.001 0.000 0.274 113 S C 1.041 175.705 174.600 0.107 0.000 1.329 113 S CA -0.754 57.492 58.200 0.076 0.000 1.036 113 S CB 1.283 64.519 63.200 0.061 0.000 0.919 113 S HN 0.688 nan 8.310 nan 0.000 0.515 114 L N 1.647 122.885 121.223 0.025 0.000 2.042 114 L HA -0.076 4.263 4.340 -0.001 0.000 0.210 114 L C 2.169 179.018 176.870 -0.036 0.000 1.076 114 L CA 2.315 57.140 54.840 -0.025 0.000 0.749 114 L CB -0.915 41.098 42.059 -0.076 0.000 0.893 114 L HN 1.019 nan 8.230 nan 0.000 0.432 115 D N -1.878 118.513 120.400 -0.014 0.000 2.092 115 D HA -0.326 4.314 4.640 -0.001 0.000 0.193 115 D C 1.968 178.289 176.300 0.034 0.000 0.994 115 D CA 1.727 55.711 54.000 -0.027 0.000 0.828 115 D CB -0.370 40.432 40.800 0.003 0.000 0.963 115 D HN 0.449 nan 8.370 nan 0.000 0.450 116 W N 0.357 121.638 121.300 -0.031 0.000 2.358 116 W HA -0.205 4.455 4.660 -0.001 0.000 0.303 116 W C 2.306 178.844 176.519 0.032 0.000 1.208 116 W CA 1.337 58.689 57.345 0.013 0.000 1.274 116 W CB -0.436 29.036 29.460 0.020 0.000 1.138 116 W HN 0.112 nan 8.180 nan 0.000 0.515 117 C N 0.454 119.896 119.300 0.236 0.000 2.422 117 C HA -0.132 4.328 4.460 -0.001 0.000 0.279 117 C C 2.484 177.523 174.990 0.082 0.000 1.305 117 C CA 1.392 60.450 59.018 0.068 0.000 1.757 117 C CB -1.204 26.560 27.740 0.040 0.000 1.962 117 C HN 0.309 nan 8.230 nan 0.000 0.499 118 K N 0.202 120.551 120.400 -0.085 0.000 2.155 118 K HA -0.115 4.205 4.320 -0.001 0.000 0.203 118 K C 2.279 178.880 176.600 0.002 0.000 1.052 118 K CA 0.852 57.035 56.287 -0.173 0.000 0.948 118 K CB -0.132 31.988 32.500 -0.634 0.000 0.728 118 K HN 0.458 nan 8.250 nan 0.000 0.448 119 Q N 0.277 120.019 119.800 -0.097 0.000 2.077 119 Q HA -0.137 4.202 4.340 -0.001 0.000 0.206 119 Q C -0.725 175.277 176.000 0.003 0.000 0.989 119 Q CA 1.710 57.471 55.803 -0.070 0.000 0.853 119 Q CB -1.626 27.003 28.738 -0.182 0.000 0.907 119 Q HN 0.288 nan 8.270 nan 0.000 0.418 120 P HA -0.098 nan 4.420 nan 0.000 0.218 120 P C 0.458 177.915 177.300 0.262 0.000 1.148 120 P CA 1.249 64.378 63.100 0.050 0.000 0.822 120 P CB -0.015 31.675 31.700 -0.015 0.000 0.784 121 D N -1.384 119.130 120.400 0.190 0.000 2.340 121 D HA 0.031 4.671 4.640 -0.001 0.000 0.220 121 D C 0.244 176.637 176.300 0.155 0.000 1.039 121 D CA 0.169 54.220 54.000 0.084 0.000 0.866 121 D CB 0.004 40.741 40.800 -0.104 0.000 0.913 121 D HN -0.007 nan 8.370 nan 0.000 0.523 122 V N 0.484 120.579 119.914 0.301 0.000 2.599 122 V HA 0.276 4.395 4.120 -0.001 0.000 0.300 122 V C 1.657 177.930 176.094 0.298 0.000 1.034 122 V CA 1.294 63.770 62.300 0.294 0.000 1.115 122 V CB 0.804 32.770 31.823 0.239 0.000 0.934 122 V HN 0.495 nan 8.190 nan 0.000 0.485 123 G N 3.833 112.747 108.800 0.190 0.000 2.195 123 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.246 123 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.246 123 G C 0.145 175.097 174.900 0.087 0.000 0.984 123 G CA 0.047 45.283 45.100 0.226 0.000 0.633 123 G HN 0.550 nan 8.290 nan 0.000 0.525 124 L N 1.359 122.417 121.223 -0.275 0.000 2.476 124 L HA 0.296 4.635 4.340 -0.001 0.000 0.264 124 L C -1.476 175.230 176.870 -0.273 0.000 1.224 124 L CA -1.651 52.805 54.840 -0.640 0.000 0.821 124 L CB 0.247 41.802 42.059 -0.840 0.000 1.101 124 L HN -0.082 nan 8.230 nan 0.000 0.488 125 P HA -0.064 nan 4.420 nan 0.000 0.261 125 P C -1.009 176.249 177.300 -0.069 0.000 1.173 125 P CA 0.354 63.403 63.100 -0.085 0.000 0.760 125 P CB 0.271 31.934 31.700 -0.061 0.000 0.783 126 K N 5.834 126.185 120.400 -0.082 0.000 2.276 126 K HA 0.276 4.595 4.320 -0.001 0.000 0.285 126 K C -2.371 174.165 176.600 -0.107 0.000 1.062 126 K CA -2.114 54.117 56.287 -0.093 0.000 0.918 126 K CB 0.112 32.566 32.500 -0.077 0.000 1.055 126 K HN 0.257 nan 8.250 nan 0.000 0.477 127 P HA -0.017 nan 4.420 nan 0.000 0.266 127 P C -0.424 176.789 177.300 -0.144 0.000 1.195 127 P CA -0.040 62.955 63.100 -0.175 0.000 0.768 127 P CB 0.606 32.199 31.700 -0.179 0.000 0.838 128 D N 1.066 121.386 120.400 -0.134 0.000 2.317 128 D HA 0.037 4.677 4.640 -0.001 0.000 0.211 128 D C 0.309 176.536 176.300 -0.120 0.000 0.966 128 D CA 1.164 55.100 54.000 -0.107 0.000 0.876 128 D CB 0.218 40.965 40.800 -0.088 0.000 0.927 128 D HN 0.120 nan 8.370 nan 0.000 0.519 129 L N 0.284 121.415 121.223 -0.153 0.000 2.543 129 L HA 0.274 4.614 4.340 -0.001 0.000 0.265 129 L C -1.704 175.031 176.870 -0.225 0.000 0.945 129 L CA -0.665 54.078 54.840 -0.161 0.000 0.869 129 L CB 2.327 44.318 42.059 -0.114 0.000 1.294 129 L HN -0.357 nan 8.230 nan 0.000 0.405 130 V N 6.185 125.908 119.914 -0.319 0.000 2.326 130 V HA 0.465 4.584 4.120 -0.001 0.000 0.281 130 V C -0.104 175.883 176.094 -0.179 0.000 1.015 130 V CA -0.457 61.585 62.300 -0.430 0.000 0.823 130 V CB 1.304 32.436 31.823 -1.152 0.000 1.009 130 V HN 0.620 nan 8.190 nan 0.000 0.436 131 L N 5.168 126.350 121.223 -0.067 0.000 2.276 131 L HA 0.505 4.844 4.340 -0.001 0.000 0.286 131 L C -0.565 176.381 176.870 0.126 0.000 1.061 131 L CA -0.120 54.742 54.840 0.038 0.000 0.807 131 L CB 0.952 43.005 42.059 -0.009 0.000 1.177 131 L HN 0.566 nan 8.230 nan 0.000 0.429 132 F N 4.469 124.452 119.950 0.055 0.000 2.375 132 F HA 0.444 4.970 4.527 -0.000 0.000 0.361 132 F C -0.602 175.174 175.800 -0.040 0.000 1.117 132 F CA -0.773 57.233 58.000 0.009 0.000 1.037 132 F CB 0.956 39.969 39.000 0.022 0.000 1.192 132 F HN 0.183 nan 8.300 nan 0.000 0.452 133 L N 5.932 126.805 121.223 -0.583 0.000 2.385 133 L HA 0.235 4.575 4.340 -0.001 0.000 0.285 133 L C 0.116 176.700 176.870 -0.478 0.000 1.125 133 L CA 0.375 54.984 54.840 -0.385 0.000 0.890 133 L CB 0.461 42.346 42.059 -0.291 0.000 1.251 133 L HN 0.612 nan 8.230 nan 0.000 0.445 134 Q N 3.103 122.800 119.800 -0.172 0.000 2.288 134 Q HA 0.622 4.962 4.340 -0.001 0.000 0.254 134 Q C -1.307 174.684 176.000 -0.016 0.000 0.932 134 Q CA -0.426 55.371 55.803 -0.010 0.000 0.902 134 Q CB 1.102 29.942 28.738 0.172 0.000 1.203 134 Q HN 0.516 nan 8.270 nan 0.000 0.415 135 L N 2.563 123.790 121.223 0.007 0.000 2.545 135 L HA 0.277 4.617 4.340 -0.001 0.000 0.258 135 L C -1.592 175.301 176.870 0.039 0.000 0.942 135 L CA -0.549 54.295 54.840 0.007 0.000 0.855 135 L CB 2.300 44.343 42.059 -0.026 0.000 1.374 135 L HN 0.664 nan 8.230 nan 0.000 0.411 136 Q N 3.685 123.506 119.800 0.034 0.000 2.361 136 Q HA 0.184 4.524 4.340 -0.001 0.000 0.276 136 Q C 1.054 177.080 176.000 0.045 0.000 1.022 136 Q CA 0.126 55.955 55.803 0.044 0.000 0.898 136 Q CB 0.943 29.699 28.738 0.031 0.000 1.246 136 Q HN 0.784 nan 8.270 nan 0.000 0.410 137 L N 1.299 122.561 121.223 0.065 0.000 2.079 137 L HA -0.287 4.052 4.340 -0.001 0.000 0.210 137 L C 2.119 179.017 176.870 0.047 0.000 1.081 137 L CA 1.546 56.432 54.840 0.076 0.000 0.752 137 L CB -0.524 41.601 42.059 0.110 0.000 0.896 137 L HN 0.783 nan 8.230 nan 0.000 0.433 138 A N 0.041 122.884 122.820 0.039 0.000 1.858 138 A HA -0.244 4.076 4.320 -0.001 0.000 0.216 138 A C 1.943 179.522 177.584 -0.008 0.000 1.190 138 A CA 2.060 54.109 52.037 0.021 0.000 0.617 138 A CB -0.582 18.433 19.000 0.024 0.000 0.827 138 A HN 0.364 nan 8.150 nan 0.000 0.443 139 D N 0.095 120.492 120.400 -0.004 0.000 2.178 139 D HA -0.052 4.587 4.640 -0.001 0.000 0.201 139 D C 2.136 178.415 176.300 -0.035 0.000 0.980 139 D CA 1.417 55.406 54.000 -0.017 0.000 0.842 139 D CB -0.436 40.359 40.800 -0.008 0.000 0.948 139 D HN 0.446 nan 8.370 nan 0.000 0.472 140 A N 0.942 123.744 122.820 -0.031 0.000 1.972 140 A HA -0.008 4.312 4.320 -0.001 0.000 0.219 140 A C 2.290 179.803 177.584 -0.119 0.000 1.169 140 A CA 1.899 53.907 52.037 -0.048 0.000 0.635 140 A CB -0.449 18.544 19.000 -0.011 0.000 0.810 140 A HN 0.241 nan 8.150 nan 0.000 0.446 141 A N -0.595 122.134 122.820 -0.151 0.000 1.968 141 A HA 0.193 4.513 4.320 -0.001 0.000 0.217 141 A C 2.212 179.663 177.584 -0.221 0.000 1.169 141 A CA 1.983 53.831 52.037 -0.315 0.000 0.638 141 A CB -0.657 18.181 19.000 -0.270 0.000 0.812 141 A HN 0.654 nan 8.150 nan 0.000 0.446 142 K N 0.281 120.611 120.400 -0.117 0.000 2.525 142 K HA 0.110 4.430 4.320 -0.001 0.000 0.192 142 K C 1.099 177.656 176.600 -0.071 0.000 1.029 142 K CA 0.586 56.827 56.287 -0.077 0.000 1.029 142 K CB -0.675 31.799 32.500 -0.043 0.000 0.814 142 K HN 0.548 nan 8.250 nan 0.000 0.503 143 R N 0.325 120.771 120.500 -0.090 0.000 4.138 143 R HA 0.344 4.684 4.340 -0.001 0.000 0.206 143 R C 0.955 177.210 176.300 -0.076 0.000 1.667 143 R CA 0.586 56.646 56.100 -0.068 0.000 1.481 143 R CB -0.557 29.708 30.300 -0.058 0.000 1.388 143 R HN 0.648 nan 8.270 nan 0.000 0.776 144 G N 0.606 109.367 108.800 -0.064 0.000 2.498 144 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.245 144 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.245 144 G C -0.648 174.202 174.900 -0.084 0.000 1.204 144 G CA -0.384 44.684 45.100 -0.054 0.000 0.933 144 G HN 0.648 nan 8.290 nan 0.000 0.574 145 A N -1.376 121.402 122.820 -0.069 0.000 2.435 145 A HA 0.837 5.157 4.320 -0.001 0.000 0.296 145 A C -0.312 177.236 177.584 -0.059 0.000 1.147 145 A CA -0.436 51.553 52.037 -0.079 0.000 0.775 145 A CB 0.953 19.959 19.000 0.009 0.000 1.340 145 A HN 1.345 nan 8.150 nan 0.000 0.427 146 F N 0.673 120.645 119.950 0.036 0.000 2.595 146 F HA 0.370 4.897 4.527 -0.001 0.000 0.359 146 F C 1.472 177.288 175.800 0.028 0.000 1.147 146 F CA 1.674 59.699 58.000 0.042 0.000 1.341 146 F CB 0.553 39.582 39.000 0.048 0.000 1.104 146 F HN 0.684 nan 8.300 nan 0.000 0.603 147 G N -0.672 108.294 108.800 0.277 0.000 2.557 147 G HA2 0.436 4.395 3.960 -0.001 0.000 0.302 147 G HA3 0.436 4.395 3.960 -0.001 0.000 0.302 147 G C 0.116 175.079 174.900 0.106 0.000 1.311 147 G CA -0.022 45.163 45.100 0.141 0.000 1.030 147 G HN 0.948 nan 8.290 nan 0.000 0.509 148 H N -0.845 118.252 119.070 0.045 0.000 2.519 148 H HA 0.447 5.003 4.556 -0.001 0.000 0.289 148 H C 0.772 176.077 175.328 -0.038 0.000 1.040 148 H CA 0.291 56.340 56.048 0.001 0.000 1.165 148 H CB -0.260 29.498 29.762 -0.007 0.000 1.462 148 H HN 0.500 nan 8.280 nan 0.000 0.555 149 E N 0.584 120.768 120.200 -0.027 0.000 2.318 149 E HA 0.276 4.626 4.350 -0.001 0.000 0.265 149 E C 0.081 176.589 176.600 -0.152 0.000 1.069 149 E CA -0.958 55.391 56.400 -0.085 0.000 0.893 149 E CB 1.450 31.120 29.700 -0.049 0.000 1.076 149 E HN 0.556 nan 8.360 nan 0.000 0.414 150 R N 1.055 121.370 120.500 -0.308 0.000 2.619 150 R HA -0.187 4.153 4.340 -0.001 0.000 0.268 150 R C -0.468 175.578 176.300 -0.423 0.000 0.990 150 R CA 0.868 56.654 56.100 -0.523 0.000 1.092 150 R CB -0.043 29.705 30.300 -0.920 0.000 0.935 150 R HN 0.637 nan 8.270 nan 0.000 0.415 151 Y N -0.703 119.447 120.300 -0.249 0.000 4.936 151 Y HA -0.258 4.291 4.550 -0.001 0.000 0.260 151 Y C -0.057 175.839 175.900 -0.008 0.000 0.928 151 Y CA 1.049 58.996 58.100 -0.255 0.000 1.869 151 Y CB -1.893 36.526 38.460 -0.069 0.000 1.344 151 Y HN 0.737 nan 8.280 nan 0.000 0.521 152 E N 2.204 122.439 120.200 0.059 0.000 2.860 152 E HA 0.124 4.473 4.350 -0.001 0.000 0.318 152 E C 0.166 176.375 176.600 -0.652 0.000 1.481 152 E CA 0.517 56.924 56.400 0.012 0.000 1.613 152 E CB -0.951 28.807 29.700 0.097 0.000 1.279 152 E HN 0.774 nan 8.360 nan 0.000 0.489 153 N N -3.368 115.023 118.700 -0.515 0.000 2.329 153 N HA 0.262 5.001 4.740 -0.001 0.000 0.282 153 N C 0.915 176.322 175.510 -0.171 0.000 1.198 153 N CA -0.749 51.870 53.050 -0.717 0.000 0.790 153 N CB 0.989 39.294 38.487 -0.304 0.000 1.579 153 N HN -0.116 nan 8.380 nan 0.000 0.475 154 G N -0.048 108.737 108.800 -0.025 0.000 2.442 154 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.219 154 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.219 154 G C 1.234 176.219 174.900 0.141 0.000 1.141 154 G CA 0.992 46.215 45.100 0.204 0.000 0.763 154 G HN 0.786 nan 8.290 nan 0.000 0.554 155 A N -0.002 122.877 122.820 0.099 0.000 1.929 155 A HA 0.179 4.499 4.320 -0.001 0.000 0.216 155 A C 2.141 179.768 177.584 0.071 0.000 1.176 155 A CA 1.297 53.380 52.037 0.076 0.000 0.628 155 A CB -0.434 18.606 19.000 0.067 0.000 0.816 155 A HN 0.360 nan 8.150 nan 0.000 0.444 156 F N 0.475 120.430 119.950 0.008 0.000 2.163 156 F HA -0.144 4.383 4.527 -0.001 0.000 0.297 156 F C 2.557 178.338 175.800 -0.031 0.000 1.094 156 F CA 1.779 59.773 58.000 -0.011 0.000 1.290 156 F CB -0.046 38.980 39.000 0.043 0.000 1.017 156 F HN 0.178 nan 8.300 nan 0.000 0.483 157 Q N 0.352 120.285 119.800 0.221 0.000 2.096 157 Q HA -0.269 4.071 4.340 -0.001 0.000 0.204 157 Q C 2.102 178.105 176.000 0.005 0.000 0.982 157 Q CA 1.946 57.846 55.803 0.161 0.000 0.850 157 Q CB -0.682 28.245 28.738 0.314 0.000 0.901 157 Q HN 0.558 nan 8.270 nan 0.000 0.422 158 E N 1.168 121.374 120.200 0.011 0.000 2.110 158 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 158 E C 1.839 178.374 176.600 -0.109 0.000 0.988 158 E CA 1.286 57.678 56.400 -0.012 0.000 0.804 158 E CB -0.051 29.656 29.700 0.012 0.000 0.745 158 E HN 0.251 nan 8.360 nan 0.000 0.458 159 R N 0.054 120.407 120.500 -0.245 0.000 2.092 159 R HA 0.070 4.410 4.340 -0.001 0.000 0.231 159 R C 2.449 178.503 176.300 -0.410 0.000 1.119 159 R CA 1.042 56.947 56.100 -0.326 0.000 0.970 159 R CB -0.400 29.638 30.300 -0.436 0.000 0.864 159 R HN 0.285 nan 8.270 nan 0.000 0.440 160 A N 1.495 123.962 122.820 -0.588 0.000 1.902 160 A HA -0.165 4.155 4.320 -0.001 0.000 0.217 160 A C 2.091 179.526 177.584 -0.249 0.000 1.181 160 A CA 1.077 52.711 52.037 -0.671 0.000 0.623 160 A CB -0.482 17.862 19.000 -1.093 0.000 0.818 160 A HN 0.226 nan 8.150 nan 0.000 0.443 161 L N -0.217 121.004 121.223 -0.003 0.000 2.042 161 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 161 L C 2.410 179.401 176.870 0.201 0.000 1.076 161 L CA 1.815 56.808 54.840 0.256 0.000 0.749 161 L CB -0.530 41.673 42.059 0.240 0.000 0.893 161 L HN 0.256 nan 8.230 nan 0.000 0.432 162 R N -0.892 119.640 120.500 0.052 0.000 2.096 162 R HA -0.146 4.194 4.340 -0.001 0.000 0.235 162 R C 2.327 178.617 176.300 -0.016 0.000 1.127 162 R CA 1.644 57.761 56.100 0.028 0.000 0.968 162 R CB -1.671 28.599 30.300 -0.052 0.000 0.861 162 R HN 0.463 nan 8.270 nan 0.000 0.440 163 C N 0.038 119.266 119.300 -0.120 0.000 2.446 163 C HA -0.055 4.405 4.460 -0.001 0.000 0.277 163 C C 2.581 177.484 174.990 -0.145 0.000 1.275 163 C CA 0.192 59.106 59.018 -0.173 0.000 1.727 163 C CB -1.204 26.358 27.740 -0.296 0.000 2.010 163 C HN 0.304 nan 8.230 nan 0.000 0.486 164 F N 0.513 120.381 119.950 -0.136 0.000 2.126 164 F HA -0.175 4.352 4.527 -0.001 0.000 0.299 164 F C 2.655 178.140 175.800 -0.526 0.000 1.096 164 F CA 1.799 59.638 58.000 -0.269 0.000 1.255 164 F CB -0.965 37.837 39.000 -0.330 0.000 0.997 164 F HN 0.417 nan 8.300 nan 0.000 0.479 165 H N -0.593 118.373 119.070 -0.174 0.000 2.421 165 H HA -0.117 4.439 4.556 -0.001 0.000 0.298 165 H C 2.215 177.399 175.328 -0.240 0.000 1.087 165 H CA 1.322 57.200 56.048 -0.283 0.000 1.330 165 H CB -0.158 29.482 29.762 -0.203 0.000 1.388 165 H HN 0.284 nan 8.280 nan 0.000 0.526 166 Q N 0.698 120.460 119.800 -0.063 0.000 2.084 166 Q HA -0.069 4.271 4.340 -0.001 0.000 0.202 166 Q C 2.706 178.656 176.000 -0.083 0.000 0.978 166 Q CA 0.607 56.366 55.803 -0.073 0.000 0.844 166 Q CB -0.324 28.376 28.738 -0.063 0.000 0.898 166 Q HN 0.481 nan 8.270 nan 0.000 0.426 167 L N -0.379 120.803 121.223 -0.069 0.000 2.201 167 L HA -0.082 4.258 4.340 -0.001 0.000 0.212 167 L C 2.249 179.058 176.870 -0.102 0.000 1.105 167 L CA 0.602 55.492 54.840 0.083 0.000 0.775 167 L CB -0.288 41.986 42.059 0.359 0.000 0.913 167 L HN 0.210 nan 8.230 nan 0.000 0.440 168 M N -0.821 118.427 119.600 -0.587 0.000 2.619 168 M HA -0.100 4.379 4.480 -0.001 0.000 0.251 168 M C 1.766 177.781 176.300 -0.475 0.000 1.106 168 M CA 1.060 55.694 55.300 -1.109 0.000 1.086 168 M CB -0.038 31.850 32.600 -1.187 0.000 1.465 168 M HN 0.111 nan 8.290 nan 0.000 0.506 169 K N -0.114 120.165 120.400 -0.203 0.000 2.296 169 K HA -0.055 4.265 4.320 -0.001 0.000 0.200 169 K C 0.436 177.054 176.600 0.029 0.000 1.048 169 K CA 0.373 56.614 56.287 -0.075 0.000 0.966 169 K CB -0.097 32.375 32.500 -0.047 0.000 0.754 169 K HN 0.166 nan 8.250 nan 0.000 0.466 170 D N 2.064 122.538 120.400 0.123 0.000 2.346 170 D HA -0.048 4.591 4.640 -0.001 0.000 0.267 170 D C 0.828 177.304 176.300 0.293 0.000 1.320 170 D CA 0.338 54.492 54.000 0.257 0.000 0.951 170 D CB 0.944 42.016 40.800 0.454 0.000 1.079 170 D HN 0.206 nan 8.370 nan 0.000 0.509 171 T N -0.662 114.006 114.554 0.191 0.000 3.118 171 T HA -0.133 4.217 4.350 -0.001 0.000 0.260 171 T C 1.652 176.454 174.700 0.169 0.000 1.139 171 T CA 0.976 63.178 62.100 0.170 0.000 1.085 171 T CB -0.302 68.629 68.868 0.106 0.000 0.934 171 T HN 0.353 nan 8.240 nan 0.000 0.518 172 T N -0.065 114.605 114.554 0.192 0.000 3.113 172 T HA 0.271 4.621 4.350 -0.001 0.000 0.263 172 T C 0.455 175.231 174.700 0.127 0.000 1.143 172 T CA 0.037 62.229 62.100 0.154 0.000 1.090 172 T CB -0.511 68.462 68.868 0.174 0.000 0.922 172 T HN 0.402 nan 8.240 nan 0.000 0.521 173 L N 1.453 122.774 121.223 0.163 0.000 2.342 173 L HA 0.502 4.842 4.340 -0.001 0.000 0.271 173 L C 0.024 176.887 176.870 -0.012 0.000 1.008 173 L CA -1.141 53.702 54.840 0.006 0.000 0.818 173 L CB 1.627 43.599 42.059 -0.145 0.000 1.296 173 L HN -0.094 nan 8.230 nan 0.000 0.427 174 N N 1.816 120.441 118.700 -0.126 0.000 2.968 174 N HA 0.098 4.837 4.740 -0.001 0.000 0.271 174 N C -1.297 174.143 175.510 -0.117 0.000 1.174 174 N CA -0.309 52.700 53.050 -0.068 0.000 1.096 174 N CB -0.020 38.424 38.487 -0.071 0.000 1.403 174 N HN 0.293 nan 8.380 nan 0.000 0.522 175 W N 2.764 124.033 121.300 -0.051 0.000 2.272 175 W HA 0.356 5.016 4.660 -0.000 0.000 0.318 175 W C 0.404 176.900 176.519 -0.038 0.000 1.255 175 W CA -0.545 56.758 57.345 -0.070 0.000 1.200 175 W CB 0.884 30.292 29.460 -0.086 0.000 1.170 175 W HN -0.057 nan 8.180 nan 0.000 0.549 176 K N 4.568 125.102 120.400 0.223 0.000 2.507 176 K HA 0.374 4.693 4.320 -0.001 0.000 0.252 176 K C -0.490 176.212 176.600 0.170 0.000 0.943 176 K CA -0.957 55.416 56.287 0.143 0.000 0.808 176 K CB 1.699 34.239 32.500 0.066 0.000 1.142 176 K HN 0.272 nan 8.250 nan 0.000 0.426 177 M N 2.380 122.064 119.600 0.141 0.000 2.211 177 M HA 0.294 4.774 4.480 -0.001 0.000 0.356 177 M C 0.048 176.404 176.300 0.094 0.000 1.216 177 M CA -0.729 54.661 55.300 0.149 0.000 1.134 177 M CB 0.647 33.317 32.600 0.117 0.000 1.564 177 M HN 0.165 nan 8.290 nan 0.000 0.463 178 V N 2.167 122.129 119.914 0.080 0.000 2.540 178 V HA 0.206 4.326 4.120 -0.001 0.000 0.302 178 V C -0.353 175.753 176.094 0.019 0.000 1.035 178 V CA -1.000 61.318 62.300 0.030 0.000 0.873 178 V CB 2.095 33.918 31.823 0.001 0.000 0.992 178 V HN 0.739 nan 8.190 nan 0.000 0.428 179 D N 3.999 124.407 120.400 0.014 0.000 2.435 179 D HA 0.313 4.952 4.640 -0.001 0.000 0.230 179 D C 0.858 177.154 176.300 -0.005 0.000 1.215 179 D CA -0.010 53.997 54.000 0.011 0.000 0.947 179 D CB 1.401 42.209 40.800 0.013 0.000 1.048 179 D HN 0.649 nan 8.370 nan 0.000 0.512 180 A N 2.801 125.609 122.820 -0.021 0.000 2.259 180 A HA -0.007 4.313 4.320 -0.001 0.000 0.208 180 A C 1.881 179.451 177.584 -0.023 0.000 1.201 180 A CA 0.606 52.623 52.037 -0.034 0.000 0.824 180 A CB -0.312 18.644 19.000 -0.073 0.000 0.838 180 A HN 0.507 nan 8.150 nan 0.000 0.485 181 S N -0.451 115.242 115.700 -0.011 0.000 2.527 181 S HA 0.078 4.548 4.470 -0.001 0.000 0.222 181 S C 0.894 175.491 174.600 -0.005 0.000 0.985 181 S CA -0.030 58.165 58.200 -0.008 0.000 0.921 181 S CB -0.085 63.114 63.200 -0.001 0.000 0.772 181 S HN 0.547 nan 8.310 nan 0.000 0.529 182 K N 2.085 122.483 120.400 -0.003 0.000 2.273 182 K HA 0.314 4.634 4.320 -0.001 0.000 0.240 182 K C 0.731 177.331 176.600 0.001 0.000 1.056 182 K CA 0.088 56.375 56.287 0.000 0.000 0.910 182 K CB 0.118 32.620 32.500 0.003 0.000 1.196 182 K HN 0.395 nan 8.250 nan 0.000 0.509 183 S N -0.416 115.287 115.700 0.005 0.000 2.596 183 S HA 0.052 4.522 4.470 -0.001 0.000 0.260 183 S C 1.491 176.097 174.600 0.011 0.000 1.336 183 S CA -0.458 57.746 58.200 0.005 0.000 0.993 183 S CB 0.169 63.373 63.200 0.008 0.000 0.923 183 S HN 0.511 nan 8.310 nan 0.000 0.567 184 I N 0.824 121.399 120.570 0.008 0.000 2.163 184 I HA -0.155 4.014 4.170 -0.001 0.000 0.243 184 I C 2.568 178.711 176.117 0.044 0.000 1.085 184 I CA 1.475 62.783 61.300 0.013 0.000 1.347 184 I CB -0.412 37.584 38.000 -0.008 0.000 1.044 184 I HN 0.675 nan 8.210 nan 0.000 0.408 185 E N 0.797 121.022 120.200 0.041 0.000 2.150 185 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 185 E C 2.280 178.933 176.600 0.089 0.000 0.985 185 E CA 1.317 57.766 56.400 0.082 0.000 0.814 185 E CB -0.209 29.522 29.700 0.052 0.000 0.752 185 E HN 0.499 nan 8.360 nan 0.000 0.466 186 A N 0.891 123.739 122.820 0.047 0.000 1.897 186 A HA -0.094 4.226 4.320 -0.001 0.000 0.215 186 A C 2.588 180.186 177.584 0.023 0.000 1.181 186 A CA 1.108 53.161 52.037 0.028 0.000 0.620 186 A CB -0.546 18.462 19.000 0.014 0.000 0.821 186 A HN 0.123 nan 8.150 nan 0.000 0.443 187 V N -0.113 119.821 119.914 0.033 0.000 2.343 187 V HA -0.298 3.822 4.120 -0.001 0.000 0.247 187 V C 2.508 178.625 176.094 0.039 0.000 1.051 187 V CA 2.538 64.853 62.300 0.024 0.000 1.036 187 V CB -1.066 30.769 31.823 0.020 0.000 0.654 187 V HN 0.879 nan 8.190 nan 0.000 0.451 188 H N 0.790 119.849 119.070 -0.018 0.000 2.319 188 H HA -0.226 4.330 4.556 -0.001 0.000 0.299 188 H C 2.188 177.507 175.328 -0.015 0.000 1.092 188 H CA 2.365 58.402 56.048 -0.019 0.000 1.302 188 H CB -0.108 29.644 29.762 -0.017 0.000 1.373 188 H HN 0.467 nan 8.280 nan 0.000 0.497 189 E N 0.198 120.282 120.200 -0.194 0.000 2.077 189 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 189 E C 1.711 178.203 176.600 -0.180 0.000 0.989 189 E CA 1.672 57.923 56.400 -0.247 0.000 0.800 189 E CB -0.314 29.331 29.700 -0.092 0.000 0.746 189 E HN 0.564 nan 8.360 nan 0.000 0.452 190 D N -0.033 120.306 120.400 -0.102 0.000 2.104 190 D HA -0.153 4.487 4.640 -0.001 0.000 0.194 190 D C 2.000 178.250 176.300 -0.083 0.000 0.994 190 D CA 1.214 55.172 54.000 -0.070 0.000 0.830 190 D CB -0.209 40.570 40.800 -0.035 0.000 0.959 190 D HN 0.319 nan 8.370 nan 0.000 0.452 191 I N 0.320 120.832 120.570 -0.096 0.000 2.315 191 I HA -0.193 3.976 4.170 -0.001 0.000 0.248 191 I C 2.588 178.631 176.117 -0.123 0.000 1.117 191 I CA 0.678 61.928 61.300 -0.083 0.000 1.404 191 I CB -0.084 37.891 38.000 -0.043 0.000 1.071 191 I HN -0.073 nan 8.210 nan 0.000 0.419 192 R N 0.659 121.023 120.500 -0.226 0.000 2.081 192 R HA -0.137 4.203 4.340 -0.001 0.000 0.235 192 R C 2.284 178.505 176.300 -0.133 0.000 1.131 192 R CA 1.435 57.402 56.100 -0.221 0.000 0.960 192 R CB -0.107 29.950 30.300 -0.404 0.000 0.856 192 R HN 0.157 nan 8.270 nan 0.000 0.436 193 V N 1.373 121.215 119.914 -0.121 0.000 2.358 193 V HA -0.228 3.892 4.120 -0.001 0.000 0.246 193 V C 2.331 178.391 176.094 -0.057 0.000 1.047 193 V CA 1.520 63.777 62.300 -0.071 0.000 1.035 193 V CB -0.314 31.473 31.823 -0.061 0.000 0.658 193 V HN 0.331 nan 8.190 nan 0.000 0.452 194 L N -0.388 120.800 121.223 -0.059 0.000 2.083 194 L HA -0.145 4.195 4.340 -0.001 0.000 0.209 194 L C 2.597 179.432 176.870 -0.058 0.000 1.083 194 L CA 1.591 56.403 54.840 -0.047 0.000 0.752 194 L CB -0.588 41.448 42.059 -0.038 0.000 0.899 194 L HN 0.294 nan 8.230 nan 0.000 0.433 195 S N -0.733 114.922 115.700 -0.076 0.000 2.368 195 S HA -0.144 4.325 4.470 -0.001 0.000 0.224 195 S C 1.851 176.386 174.600 -0.109 0.000 1.029 195 S CA 0.900 59.042 58.200 -0.097 0.000 0.988 195 S CB -0.160 62.973 63.200 -0.111 0.000 0.838 195 S HN 0.382 nan 8.310 nan 0.000 0.462 196 E N 1.055 121.200 120.200 -0.091 0.000 2.085 196 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 196 E C 1.769 178.353 176.600 -0.028 0.000 0.994 196 E CA 1.312 57.679 56.400 -0.055 0.000 0.801 196 E CB -0.380 29.320 29.700 0.001 0.000 0.743 196 E HN 0.475 nan 8.360 nan 0.000 0.453 197 D N 0.136 120.518 120.400 -0.030 0.000 2.117 197 D HA -0.090 4.550 4.640 -0.001 0.000 0.198 197 D C 1.862 178.147 176.300 -0.026 0.000 0.982 197 D CA 1.498 55.487 54.000 -0.019 0.000 0.828 197 D CB -0.014 40.775 40.800 -0.018 0.000 0.967 197 D HN 0.130 nan 8.370 nan 0.000 0.464 198 A N 0.047 122.841 122.820 -0.043 0.000 1.933 198 A HA -0.095 4.224 4.320 -0.001 0.000 0.218 198 A C 2.372 179.926 177.584 -0.049 0.000 1.175 198 A CA 1.043 53.051 52.037 -0.049 0.000 0.628 198 A CB -0.745 18.215 19.000 -0.067 0.000 0.814 198 A HN 0.366 nan 8.150 nan 0.000 0.444 199 I N -0.370 120.162 120.570 -0.063 0.000 2.226 199 I HA -0.259 3.911 4.170 -0.001 0.000 0.245 199 I C 2.866 178.982 176.117 -0.003 0.000 1.100 199 I CA 1.107 62.375 61.300 -0.054 0.000 1.374 199 I CB -0.224 37.708 38.000 -0.113 0.000 1.057 199 I HN 0.355 nan 8.210 nan 0.000 0.413 200 A N 0.034 122.860 122.820 0.011 0.000 1.970 200 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 200 A C 2.292 179.880 177.584 0.008 0.000 1.170 200 A CA 2.063 54.113 52.037 0.023 0.000 0.645 200 A CB -0.583 18.433 19.000 0.027 0.000 0.816 200 A HN 0.503 nan 8.150 nan 0.000 0.447 201 T N -5.389 109.163 114.554 -0.003 0.000 2.989 201 T HA 0.431 4.781 4.350 -0.001 0.000 0.250 201 T C 1.800 176.495 174.700 -0.009 0.000 0.981 201 T CA 0.998 63.096 62.100 -0.004 0.000 0.980 201 T CB -0.247 68.619 68.868 -0.003 0.000 1.133 201 T HN 0.423 nan 8.240 nan 0.000 0.489 202 A N 2.181 124.991 122.820 -0.017 0.000 2.119 202 A HA 0.117 4.437 4.320 -0.001 0.000 0.217 202 A C 2.413 179.984 177.584 -0.022 0.000 1.153 202 A CA 1.702 53.725 52.037 -0.023 0.000 0.692 202 A CB -1.159 17.818 19.000 -0.037 0.000 0.799 202 A HN 0.722 nan 8.150 nan 0.000 0.458 203 T N -2.906 111.637 114.554 -0.018 0.000 3.129 203 T HA 0.096 4.445 4.350 -0.001 0.000 0.251 203 T C 1.178 175.873 174.700 -0.008 0.000 1.117 203 T CA 0.786 62.877 62.100 -0.016 0.000 1.034 203 T CB -0.110 68.751 68.868 -0.013 0.000 0.968 203 T HN 0.580 nan 8.240 nan 0.000 0.526 204 E N 1.473 121.670 120.200 -0.005 0.000 2.204 204 E HA -0.069 4.281 4.350 -0.001 0.000 0.195 204 E C 1.002 177.602 176.600 -0.001 0.000 0.990 204 E CA 0.651 57.050 56.400 -0.002 0.000 0.821 204 E CB 0.062 29.762 29.700 0.000 0.000 0.750 204 E HN 0.544 nan 8.360 nan 0.000 0.477 205 K N 1.232 121.629 120.400 -0.004 0.000 2.118 205 K HA 0.336 4.655 4.320 -0.001 0.000 0.254 205 K C -2.907 173.690 176.600 -0.004 0.000 0.961 205 K CA -2.709 53.577 56.287 -0.002 0.000 0.876 205 K CB 0.364 32.864 32.500 -0.001 0.000 1.077 205 K HN -0.333 nan 8.250 nan 0.000 0.440 206 P HA 0.015 nan 4.420 nan 0.000 0.270 206 P C -0.325 176.971 177.300 -0.007 0.000 1.223 206 P CA -0.631 62.468 63.100 -0.002 0.000 0.785 206 P CB 0.245 31.947 31.700 0.004 0.000 0.923 207 L N 1.663 122.880 121.223 -0.010 0.000 2.540 207 L HA 0.302 4.642 4.340 -0.001 0.000 0.276 207 L C 0.759 177.622 176.870 -0.012 0.000 1.212 207 L CA 0.814 55.643 54.840 -0.018 0.000 0.893 207 L CB -0.642 41.406 42.059 -0.019 0.000 1.138 207 L HN 0.490 nan 8.230 nan 0.000 0.491 208 G N 3.994 112.782 108.800 -0.020 0.000 2.537 208 G HA2 0.443 4.403 3.960 -0.001 0.000 0.297 208 G HA3 0.443 4.403 3.960 -0.001 0.000 0.297 208 G C -0.994 173.896 174.900 -0.016 0.000 1.310 208 G CA -0.581 44.513 45.100 -0.010 0.000 1.027 208 G HN 0.705 nan 8.290 nan 0.000 0.505 209 E N -0.833 119.365 120.200 -0.003 0.000 2.187 209 E HA 0.291 4.641 4.350 -0.001 0.000 0.268 209 E C -0.971 175.615 176.600 -0.024 0.000 0.896 209 E CA -0.797 55.602 56.400 -0.003 0.000 0.766 209 E CB 2.537 32.263 29.700 0.042 0.000 1.142 209 E HN 0.256 nan 8.360 nan 0.000 0.408 210 L N 3.908 125.069 121.223 -0.104 0.000 2.455 210 L HA 0.028 4.367 4.340 -0.001 0.000 0.272 210 L C -0.329 176.533 176.870 -0.012 0.000 1.174 210 L CA 0.475 55.176 54.840 -0.233 0.000 0.869 210 L CB -0.238 41.508 42.059 -0.523 0.000 1.130 210 L HN 0.727 nan 8.230 nan 0.000 0.474 211 W N 3.975 125.308 121.300 0.056 0.000 4.551 211 W HA -0.280 4.380 4.660 -0.000 0.000 0.343 211 W C 0.456 177.005 176.519 0.050 0.000 1.269 211 W CA 0.951 58.331 57.345 0.059 0.000 0.799 211 W CB -1.874 27.613 29.460 0.044 0.000 2.352 211 W HN 0.724 nan 8.180 nan 0.000 1.462 212 K N 0.000 120.532 120.400 0.219 0.000 2.780 212 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 212 K CA 0.000 56.376 56.287 0.149 0.000 0.838 212 K CB 0.000 32.576 32.500 0.126 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543