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 1e9a_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 0.000 176.305 176.300 0.008 0.000 0.893 4 R CA 0.000 56.105 56.100 0.008 0.000 0.921 4 R CB 0.000 30.306 30.300 0.011 0.000 0.687 5 R N 1.020 121.522 120.500 0.003 0.000 2.738 5 R HA 0.427 4.767 4.340 -0.001 0.000 0.268 5 R C 0.302 176.600 176.300 -0.003 0.000 1.062 5 R CA 0.051 56.151 56.100 -0.001 0.000 1.158 5 R CB 0.486 30.782 30.300 -0.005 0.000 1.046 5 R HN 0.486 nan 8.270 nan 0.000 0.493 6 G N 0.030 108.826 108.800 -0.008 0.000 2.599 6 G HA2 0.433 4.393 3.960 -0.001 0.000 0.264 6 G HA3 0.433 4.393 3.960 -0.001 0.000 0.264 6 G C -0.753 174.125 174.900 -0.036 0.000 1.200 6 G CA -0.494 44.596 45.100 -0.017 0.000 0.896 6 G HN 0.841 nan 8.290 nan 0.000 0.536 7 A N -0.344 122.444 122.820 -0.054 0.000 2.304 7 A HA 0.604 4.924 4.320 -0.001 0.000 0.301 7 A C -0.577 176.953 177.584 -0.090 0.000 1.132 7 A CA -0.505 51.489 52.037 -0.072 0.000 0.819 7 A CB 1.301 20.250 19.000 -0.085 0.000 1.094 7 A HN 0.905 nan 8.150 nan 0.000 0.492 8 L N 3.124 124.283 121.223 -0.107 0.000 2.277 8 L HA 0.590 4.929 4.340 -0.001 0.000 0.284 8 L C -0.944 175.827 176.870 -0.166 0.000 1.028 8 L CA 0.012 54.765 54.840 -0.145 0.000 0.835 8 L CB 0.164 42.122 42.059 -0.168 0.000 1.215 8 L HN 0.535 nan 8.230 nan 0.000 0.425 9 I N 5.636 126.113 120.570 -0.156 0.000 2.362 9 I HA 0.435 4.604 4.170 -0.001 0.000 0.289 9 I C -0.659 175.369 176.117 -0.148 0.000 0.994 9 I CA -0.773 60.440 61.300 -0.144 0.000 1.158 9 I CB 1.887 39.819 38.000 -0.113 0.000 1.315 9 I HN 0.231 nan 8.210 nan 0.000 0.451 10 V N 7.280 127.104 119.914 -0.150 0.000 2.581 10 V HA 0.436 4.555 4.120 -0.001 0.000 0.303 10 V C -0.324 175.746 176.094 -0.040 0.000 1.041 10 V CA -0.660 61.585 62.300 -0.092 0.000 0.907 10 V CB 2.156 33.941 31.823 -0.064 0.000 0.994 10 V HN 0.386 nan 8.190 nan 0.000 0.442 11 L N 4.952 126.182 121.223 0.011 0.000 2.296 11 L HA 0.612 4.952 4.340 -0.001 0.000 0.286 11 L C 0.149 177.062 176.870 0.071 0.000 1.023 11 L CA 0.222 55.070 54.840 0.013 0.000 0.812 11 L CB 1.341 43.396 42.059 -0.006 0.000 1.223 11 L HN 0.571 nan 8.230 nan 0.000 0.421 12 E N 1.504 121.735 120.200 0.051 0.000 2.378 12 E HA 0.915 5.264 4.350 -0.001 0.000 0.265 12 E C -0.449 175.945 176.600 -0.343 0.000 0.932 12 E CA -0.784 55.659 56.400 0.071 0.000 0.795 12 E CB 2.522 32.431 29.700 0.348 0.000 1.296 12 E HN 0.627 nan 8.360 nan 0.000 0.438 13 G N -0.631 107.871 108.800 -0.496 0.000 2.350 13 G HA2 0.256 4.216 3.960 -0.001 0.000 0.304 13 G HA3 0.256 4.216 3.960 -0.001 0.000 0.304 13 G C -0.463 174.277 174.900 -0.267 0.000 1.421 13 G CA -0.330 44.231 45.100 -0.898 0.000 0.934 13 G HN 0.415 nan 8.290 nan 0.000 0.632 14 V N -1.345 118.489 119.914 -0.133 0.000 3.489 14 V HA 0.662 4.781 4.120 -0.001 0.000 0.297 14 V C 0.845 177.058 176.094 0.198 0.000 1.071 14 V CA 0.252 62.699 62.300 0.245 0.000 1.074 14 V CB 1.046 33.032 31.823 0.272 0.000 1.188 14 V HN 1.003 nan 8.190 nan 0.000 0.458 15 D N 0.251 120.836 120.400 0.308 0.000 2.493 15 D HA 0.116 4.755 4.640 -0.001 0.000 0.240 15 D C 0.896 177.271 176.300 0.125 0.000 1.142 15 D CA 0.875 55.009 54.000 0.224 0.000 0.872 15 D CB -0.003 40.987 40.800 0.316 0.000 1.173 15 D HN 0.733 nan 8.370 nan 0.000 0.467 16 R N 1.572 122.112 120.500 0.068 0.000 3.872 16 R HA -0.228 4.112 4.340 -0.001 0.000 0.341 16 R C 0.865 177.160 176.300 -0.009 0.000 1.172 16 R CA 0.648 56.760 56.100 0.020 0.000 0.901 16 R CB -1.978 28.324 30.300 0.002 0.000 1.422 16 R HN 0.476 nan 8.270 nan 0.000 0.523 17 A N 0.066 122.869 122.820 -0.029 0.000 2.119 17 A HA 0.339 4.658 4.320 -0.001 0.000 0.216 17 A C 1.622 179.169 177.584 -0.062 0.000 1.152 17 A CA 1.546 53.542 52.037 -0.070 0.000 0.708 17 A CB 0.241 19.151 19.000 -0.150 0.000 0.805 17 A HN 0.983 nan 8.150 nan 0.000 0.460 18 G N -0.822 107.953 108.800 -0.042 0.000 2.141 18 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.164 18 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.164 18 G C 0.729 175.610 174.900 -0.032 0.000 1.009 18 G CA 0.479 45.559 45.100 -0.032 0.000 0.677 18 G HN 0.451 nan 8.290 nan 0.000 0.508 19 K N 0.527 120.906 120.400 -0.035 0.000 2.032 19 K HA -0.060 4.260 4.320 -0.001 0.000 0.209 19 K C 2.607 179.202 176.600 -0.009 0.000 1.048 19 K CA 1.832 58.104 56.287 -0.024 0.000 0.927 19 K CB -0.239 32.257 32.500 -0.008 0.000 0.712 19 K HN 0.328 nan 8.250 nan 0.000 0.441 20 S N 0.442 116.139 115.700 -0.005 0.000 2.368 20 S HA -0.099 4.371 4.470 -0.001 0.000 0.224 20 S C 2.079 176.670 174.600 -0.014 0.000 1.029 20 S CA 1.545 59.741 58.200 -0.006 0.000 0.988 20 S CB -0.326 62.872 63.200 -0.003 0.000 0.838 20 S HN 0.321 nan 8.310 nan 0.000 0.462 21 T N 2.501 117.045 114.554 -0.016 0.000 2.684 21 T HA -0.108 4.241 4.350 -0.001 0.000 0.267 21 T C 1.919 176.604 174.700 -0.024 0.000 1.036 21 T CA 1.141 63.227 62.100 -0.024 0.000 1.148 21 T CB -0.295 68.559 68.868 -0.023 0.000 0.863 21 T HN 0.293 nan 8.240 nan 0.000 0.436 22 Q N 1.028 120.823 119.800 -0.008 0.000 2.230 22 Q HA -0.032 4.308 4.340 -0.001 0.000 0.202 22 Q C 2.774 178.787 176.000 0.020 0.000 0.963 22 Q CA 1.421 57.236 55.803 0.019 0.000 0.866 22 Q CB -0.580 28.173 28.738 0.024 0.000 0.931 22 Q HN 0.720 nan 8.270 nan 0.000 0.452 23 S N 0.689 116.388 115.700 -0.001 0.000 2.355 23 S HA -0.101 4.369 4.470 -0.001 0.000 0.222 23 S C 1.958 176.551 174.600 -0.012 0.000 1.031 23 S CA 0.621 58.817 58.200 -0.006 0.000 0.993 23 S CB -0.260 62.932 63.200 -0.014 0.000 0.859 23 S HN 0.274 nan 8.310 nan 0.000 0.453 24 R N 1.563 122.049 120.500 -0.023 0.000 2.073 24 R HA 0.044 4.384 4.340 -0.001 0.000 0.234 24 R C 2.572 178.845 176.300 -0.044 0.000 1.134 24 R CA 1.547 57.627 56.100 -0.033 0.000 0.952 24 R CB -0.307 29.969 30.300 -0.039 0.000 0.850 24 R HN 0.473 nan 8.270 nan 0.000 0.433 25 K N 0.457 120.815 120.400 -0.070 0.000 2.097 25 K HA -0.137 4.182 4.320 -0.001 0.000 0.206 25 K C 2.057 178.638 176.600 -0.030 0.000 1.049 25 K CA 0.887 57.075 56.287 -0.164 0.000 0.933 25 K CB -0.195 32.083 32.500 -0.370 0.000 0.717 25 K HN 0.025 nan 8.250 nan 0.000 0.442 26 L N 0.974 122.251 121.223 0.089 0.000 2.017 26 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 26 L C 1.995 178.907 176.870 0.069 0.000 1.073 26 L CA 1.518 56.445 54.840 0.146 0.000 0.745 26 L CB -0.365 41.736 42.059 0.070 0.000 0.894 26 L HN -0.115 nan 8.230 nan 0.000 0.432 27 V N 0.019 119.945 119.914 0.021 0.000 2.343 27 V HA -0.307 3.813 4.120 -0.001 0.000 0.247 27 V C 2.605 178.710 176.094 0.019 0.000 1.051 27 V CA 2.000 64.304 62.300 0.006 0.000 1.036 27 V CB -0.742 31.075 31.823 -0.011 0.000 0.654 27 V HN 0.643 nan 8.190 nan 0.000 0.451 28 E N 0.423 120.628 120.200 0.008 0.000 2.077 28 E HA -0.242 4.108 4.350 -0.001 0.000 0.193 28 E C 2.205 178.827 176.600 0.037 0.000 0.989 28 E CA 1.521 57.924 56.400 0.005 0.000 0.800 28 E CB -0.223 29.458 29.700 -0.031 0.000 0.746 28 E HN 0.560 nan 8.360 nan 0.000 0.452 29 A N 1.036 123.902 122.820 0.078 0.000 1.898 29 A HA -0.099 4.221 4.320 -0.001 0.000 0.216 29 A C 2.229 179.884 177.584 0.118 0.000 1.181 29 A CA 0.983 53.097 52.037 0.129 0.000 0.620 29 A CB -0.570 18.594 19.000 0.274 0.000 0.819 29 A HN 0.308 nan 8.150 nan 0.000 0.442 30 L N -0.810 120.476 121.223 0.104 0.000 2.017 30 L HA -0.247 4.093 4.340 -0.001 0.000 0.208 30 L C 2.706 179.687 176.870 0.186 0.000 1.073 30 L CA 1.346 56.272 54.840 0.144 0.000 0.745 30 L CB -0.750 41.307 42.059 -0.002 0.000 0.894 30 L HN 0.471 nan 8.230 nan 0.000 0.432 31 C N -0.196 119.165 119.300 0.102 0.000 2.425 31 C HA -0.109 4.351 4.460 -0.001 0.000 0.277 31 C C 3.076 178.098 174.990 0.053 0.000 1.280 31 C CA 0.680 59.742 59.018 0.074 0.000 1.744 31 C CB -1.047 26.717 27.740 0.040 0.000 1.989 31 C HN 0.604 nan 8.230 nan 0.000 0.491 32 A N 0.004 122.856 122.820 0.053 0.000 2.066 32 A HA 0.264 4.583 4.320 -0.001 0.000 0.218 32 A C 2.032 179.634 177.584 0.029 0.000 1.157 32 A CA 1.536 53.593 52.037 0.034 0.000 0.670 32 A CB -0.421 18.600 19.000 0.033 0.000 0.804 32 A HN 0.576 nan 8.150 nan 0.000 0.453 33 A N -1.601 121.249 122.820 0.051 0.000 2.370 33 A HA 0.454 4.774 4.320 -0.001 0.000 0.238 33 A C 1.593 179.119 177.584 -0.097 0.000 1.289 33 A CA 0.933 52.978 52.037 0.014 0.000 0.885 33 A CB -1.019 18.031 19.000 0.083 0.000 0.961 33 A HN 1.745 nan 8.150 nan 0.000 0.499 34 G N -0.926 107.835 108.800 -0.066 0.000 2.179 34 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.260 34 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.260 34 G C 0.184 175.003 174.900 -0.136 0.000 0.977 34 G CA 0.329 45.361 45.100 -0.112 0.000 0.641 34 G HN 0.683 nan 8.290 nan 0.000 0.533 35 H N 0.248 119.316 119.070 -0.004 0.000 2.551 35 H HA 0.412 4.968 4.556 -0.000 0.000 0.358 35 H C 0.747 176.071 175.328 -0.007 0.000 1.151 35 H CA -0.092 55.952 56.048 -0.006 0.000 1.374 35 H CB 0.626 30.383 29.762 -0.007 0.000 1.473 35 H HN 0.221 nan 8.280 nan 0.000 0.574 36 R N 1.037 121.616 120.500 0.132 0.000 2.205 36 R HA 0.528 4.867 4.340 -0.001 0.000 0.342 36 R C -0.644 175.687 176.300 0.052 0.000 1.058 36 R CA -0.381 55.759 56.100 0.067 0.000 0.904 36 R CB 0.748 31.072 30.300 0.040 0.000 1.089 36 R HN 0.566 nan 8.270 nan 0.000 0.471 37 A N 3.178 126.019 122.820 0.034 0.000 2.475 37 A HA 0.555 4.875 4.320 -0.001 0.000 0.301 37 A C -1.025 176.556 177.584 -0.006 0.000 1.059 37 A CA -0.783 51.255 52.037 0.001 0.000 0.710 37 A CB 1.694 20.687 19.000 -0.011 0.000 1.288 37 A HN 0.663 nan 8.150 nan 0.000 0.408 38 E N 0.163 120.351 120.200 -0.021 0.000 2.367 38 E HA 0.483 4.833 4.350 -0.001 0.000 0.273 38 E C -1.674 174.903 176.600 -0.038 0.000 0.903 38 E CA -0.911 55.474 56.400 -0.025 0.000 0.764 38 E CB 2.650 32.337 29.700 -0.023 0.000 1.252 38 E HN 0.503 nan 8.360 nan 0.000 0.446 39 L N 2.868 124.066 121.223 -0.042 0.000 2.307 39 L HA 0.495 4.834 4.340 -0.001 0.000 0.282 39 L C -1.491 175.332 176.870 -0.080 0.000 1.051 39 L CA -0.038 54.769 54.840 -0.055 0.000 0.804 39 L CB 0.523 42.553 42.059 -0.048 0.000 1.197 39 L HN 0.464 nan 8.230 nan 0.000 0.431 40 L N 4.979 126.139 121.223 -0.104 0.000 2.309 40 L HA 0.758 5.098 4.340 -0.001 0.000 0.261 40 L C -0.750 175.978 176.870 -0.237 0.000 1.021 40 L CA -1.101 53.626 54.840 -0.189 0.000 0.823 40 L CB 2.070 44.019 42.059 -0.184 0.000 1.366 40 L HN 0.660 nan 8.230 nan 0.000 0.423 41 R N 0.713 120.957 120.500 -0.426 0.000 2.707 41 R HA 0.587 4.926 4.340 -0.001 0.000 0.272 41 R C -2.304 173.594 176.300 -0.671 0.000 1.011 41 R CA -0.581 55.318 56.100 -0.335 0.000 0.893 41 R CB 1.486 31.699 30.300 -0.145 0.000 1.233 41 R HN 0.311 nan 8.270 nan 0.000 0.464 42 F N 1.463 121.469 119.950 0.094 0.000 2.551 42 F HA 0.562 5.088 4.527 -0.000 0.000 0.316 42 F C -1.908 173.969 175.800 0.129 0.000 1.089 42 F CA -2.193 55.877 58.000 0.116 0.000 0.915 42 F CB 2.218 41.295 39.000 0.128 0.000 1.186 42 F HN 0.370 nan 8.300 nan 0.000 0.456 43 P HA 0.059 nan 4.420 nan 0.000 0.272 43 P C -0.807 176.583 177.300 0.149 0.000 1.223 43 P CA -0.229 63.096 63.100 0.375 0.000 0.784 43 P CB 1.025 32.934 31.700 0.349 0.000 0.923 44 E N 2.057 122.334 120.200 0.129 0.000 2.001 44 E HA 0.101 4.451 4.350 -0.001 0.000 0.279 44 E C 0.549 177.166 176.600 0.029 0.000 1.045 44 E CA -0.117 56.269 56.400 -0.024 0.000 0.833 44 E CB 0.020 29.674 29.700 -0.076 0.000 1.077 44 E HN 0.189 nan 8.360 nan 0.000 0.397 45 R N 2.277 122.785 120.500 0.013 0.000 2.313 45 R HA 0.006 4.346 4.340 -0.001 0.000 0.199 45 R C 1.436 177.740 176.300 0.006 0.000 0.958 45 R CA 0.857 56.966 56.100 0.015 0.000 1.047 45 R CB 0.086 30.396 30.300 0.017 0.000 0.955 45 R HN 0.537 nan 8.270 nan 0.000 0.481 46 S N -0.213 115.487 115.700 0.001 0.000 2.470 46 S HA -0.068 4.402 4.470 -0.001 0.000 0.225 46 S C 1.306 175.910 174.600 0.007 0.000 1.006 46 S CA 0.383 58.584 58.200 0.000 0.000 0.934 46 S CB -0.184 63.013 63.200 -0.006 0.000 0.778 46 S HN 0.294 nan 8.310 nan 0.000 0.517 47 T N -0.234 114.328 114.554 0.014 0.000 2.810 47 T HA 0.400 4.749 4.350 -0.001 0.000 0.277 47 T C 0.811 175.517 174.700 0.010 0.000 0.973 47 T CA -0.526 61.585 62.100 0.018 0.000 0.949 47 T CB 0.673 69.562 68.868 0.034 0.000 1.075 47 T HN 0.220 nan 8.240 nan 0.000 0.537 48 E N -0.088 120.118 120.200 0.010 0.000 2.058 48 E HA -0.098 4.252 4.350 -0.001 0.000 0.194 48 E C 2.017 178.613 176.600 -0.006 0.000 0.997 48 E CA 1.329 57.731 56.400 0.003 0.000 0.801 48 E CB -0.371 29.332 29.700 0.004 0.000 0.746 48 E HN 0.609 nan 8.360 nan 0.000 0.450 49 I N 0.697 121.265 120.570 -0.004 0.000 2.252 49 I HA -0.169 4.000 4.170 -0.001 0.000 0.245 49 I C 2.533 178.623 176.117 -0.045 0.000 1.102 49 I CA 1.082 62.367 61.300 -0.025 0.000 1.385 49 I CB -0.490 37.503 38.000 -0.011 0.000 1.064 49 I HN 0.177 nan 8.210 nan 0.000 0.414 50 G N 0.908 109.699 108.800 -0.014 0.000 2.422 50 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.218 50 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.218 50 G C 1.726 176.612 174.900 -0.023 0.000 1.146 50 G CA 0.593 45.685 45.100 -0.013 0.000 0.769 50 G HN 0.330 nan 8.290 nan 0.000 0.547 51 K N -0.099 120.291 120.400 -0.015 0.000 2.097 51 K HA 0.096 4.415 4.320 -0.001 0.000 0.205 51 K C 2.458 179.047 176.600 -0.019 0.000 1.050 51 K CA 0.646 56.926 56.287 -0.011 0.000 0.938 51 K CB -0.253 32.244 32.500 -0.005 0.000 0.718 51 K HN 0.278 nan 8.250 nan 0.000 0.442 52 L N 0.790 121.992 121.223 -0.035 0.000 2.083 52 L HA -0.185 4.155 4.340 -0.001 0.000 0.209 52 L C 2.282 179.117 176.870 -0.059 0.000 1.083 52 L CA 1.082 55.897 54.840 -0.042 0.000 0.752 52 L CB -0.500 41.523 42.059 -0.061 0.000 0.899 52 L HN 0.168 nan 8.230 nan 0.000 0.433 53 L N -1.107 120.041 121.223 -0.125 0.000 2.093 53 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 53 L C 2.837 179.691 176.870 -0.027 0.000 1.085 53 L CA 1.072 55.794 54.840 -0.196 0.000 0.755 53 L CB -0.457 41.360 42.059 -0.403 0.000 0.904 53 L HN 0.210 nan 8.230 nan 0.000 0.435 54 S N -0.936 114.756 115.700 -0.012 0.000 2.368 54 S HA -0.205 4.265 4.470 -0.001 0.000 0.224 54 S C 2.305 176.911 174.600 0.010 0.000 1.029 54 S CA 1.649 59.856 58.200 0.012 0.000 0.988 54 S CB -0.144 63.062 63.200 0.010 0.000 0.838 54 S HN 0.424 nan 8.310 nan 0.000 0.462 55 S N -0.469 115.241 115.700 0.017 0.000 2.382 55 S HA -0.159 4.311 4.470 -0.001 0.000 0.228 55 S C 1.725 176.342 174.600 0.028 0.000 1.027 55 S CA 1.478 59.690 58.200 0.019 0.000 0.991 55 S CB -0.716 62.498 63.200 0.023 0.000 0.823 55 S HN 0.748 nan 8.310 nan 0.000 0.469 56 Y N 1.802 122.056 120.300 -0.077 0.000 2.145 56 Y HA 0.018 4.568 4.550 -0.001 0.000 0.286 56 Y C 1.885 177.712 175.900 -0.122 0.000 1.145 56 Y CA 1.685 59.732 58.100 -0.088 0.000 1.148 56 Y CB -0.497 37.907 38.460 -0.095 0.000 0.981 56 Y HN 0.258 nan 8.280 nan 0.000 0.507 57 L N -0.005 121.123 121.223 -0.160 0.000 2.141 57 L HA -0.221 4.118 4.340 -0.001 0.000 0.209 57 L C 2.139 178.819 176.870 -0.316 0.000 1.094 57 L CA 1.408 56.067 54.840 -0.302 0.000 0.763 57 L CB -0.478 41.533 42.059 -0.081 0.000 0.908 57 L HN 0.291 nan 8.230 nan 0.000 0.437 58 Q N 0.042 119.727 119.800 -0.192 0.000 2.444 58 Q HA -0.046 4.293 4.340 -0.001 0.000 0.206 58 Q C 0.145 176.067 176.000 -0.131 0.000 0.948 58 Q CA 0.046 55.761 55.803 -0.147 0.000 0.946 58 Q CB 0.271 28.995 28.738 -0.022 0.000 1.027 58 Q HN 0.281 nan 8.270 nan 0.000 0.513 59 K N -0.688 119.585 120.400 -0.210 0.000 3.281 59 K HA -0.239 4.080 4.320 -0.001 0.000 0.295 59 K C 0.309 176.864 176.600 -0.075 0.000 1.233 59 K CA 0.785 56.966 56.287 -0.176 0.000 0.866 59 K CB -0.945 31.464 32.500 -0.152 0.000 1.265 59 K HN 0.193 nan 8.250 nan 0.000 0.482 60 K N 0.609 120.982 120.400 -0.045 0.000 2.400 60 K HA 0.005 4.324 4.320 -0.001 0.000 0.194 60 K C 0.659 177.262 176.600 0.005 0.000 1.033 60 K CA 0.930 57.212 56.287 -0.009 0.000 1.021 60 K CB 0.409 32.911 32.500 0.003 0.000 0.808 60 K HN 0.401 nan 8.250 nan 0.000 0.505 61 S N -0.190 115.517 115.700 0.012 0.000 2.570 61 S HA 0.367 4.837 4.470 -0.001 0.000 0.270 61 S C -1.666 172.995 174.600 0.101 0.000 1.149 61 S CA -1.211 57.020 58.200 0.052 0.000 0.837 61 S CB 2.266 65.504 63.200 0.063 0.000 1.124 61 S HN -0.127 nan 8.310 nan 0.000 0.465 62 D N 0.528 120.999 120.400 0.119 0.000 2.252 62 D HA 0.704 5.344 4.640 -0.001 0.000 0.245 62 D C -0.948 175.462 176.300 0.183 0.000 1.009 62 D CA -0.317 53.796 54.000 0.188 0.000 0.870 62 D CB 2.089 42.959 40.800 0.116 0.000 1.251 62 D HN 0.454 nan 8.370 nan 0.000 0.460 63 V N 1.278 121.320 119.914 0.212 0.000 2.733 63 V HA 0.113 4.233 4.120 -0.001 0.000 0.306 63 V C 0.207 176.320 176.094 0.032 0.000 1.084 63 V CA -0.985 61.330 62.300 0.024 0.000 0.905 63 V CB 2.297 33.992 31.823 -0.213 0.000 1.010 63 V HN 0.435 nan 8.190 nan 0.000 0.424 64 E N 2.599 122.836 120.200 0.061 0.000 2.502 64 E HA -0.073 4.276 4.350 -0.001 0.000 0.261 64 E C 0.416 177.097 176.600 0.135 0.000 0.974 64 E CA 0.255 56.727 56.400 0.121 0.000 0.936 64 E CB 0.914 30.693 29.700 0.132 0.000 0.926 64 E HN 0.675 nan 8.360 nan 0.000 0.459 65 D N 3.463 123.977 120.400 0.190 0.000 2.117 65 D HA -0.171 4.469 4.640 -0.001 0.000 0.197 65 D C 1.514 177.918 176.300 0.174 0.000 0.987 65 D CA 1.428 55.511 54.000 0.137 0.000 0.829 65 D CB -0.097 40.777 40.800 0.124 0.000 0.961 65 D HN 0.571 nan 8.370 nan 0.000 0.460 66 H N -0.062 119.220 119.070 0.353 0.000 2.326 66 H HA -0.014 4.542 4.556 -0.001 0.000 0.301 66 H C 2.259 177.823 175.328 0.393 0.000 1.081 66 H CA 1.409 57.725 56.048 0.447 0.000 1.334 66 H CB -0.330 29.590 29.762 0.263 0.000 1.385 66 H HN -0.039 nan 8.280 nan 0.000 0.504 67 S N -0.085 115.825 115.700 0.349 0.000 2.359 67 S HA -0.184 4.285 4.470 -0.001 0.000 0.224 67 S C 2.370 177.044 174.600 0.123 0.000 1.035 67 S CA 1.302 59.624 58.200 0.203 0.000 1.018 67 S CB -0.674 62.590 63.200 0.108 0.000 0.876 67 S HN 0.277 nan 8.310 nan 0.000 0.448 68 V N 1.143 121.082 119.914 0.042 0.000 2.427 68 V HA -0.118 4.001 4.120 -0.001 0.000 0.248 68 V C 2.247 178.435 176.094 0.156 0.000 1.051 68 V CA 2.673 64.915 62.300 -0.096 0.000 1.048 68 V CB -0.780 30.769 31.823 -0.457 0.000 0.666 68 V HN 0.786 nan 8.190 nan 0.000 0.456 69 H N -0.220 118.981 119.070 0.219 0.000 2.352 69 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 69 H C 1.983 177.464 175.328 0.255 0.000 1.097 69 H CA 2.456 58.686 56.048 0.304 0.000 1.311 69 H CB -0.195 29.771 29.762 0.340 0.000 1.377 69 H HN 0.433 nan 8.280 nan 0.000 0.504 70 L N -0.354 121.018 121.223 0.248 0.000 2.141 70 L HA -0.128 4.211 4.340 -0.001 0.000 0.209 70 L C 2.424 179.321 176.870 0.045 0.000 1.094 70 L CA 0.704 55.616 54.840 0.120 0.000 0.763 70 L CB -0.318 41.851 42.059 0.183 0.000 0.908 70 L HN 0.318 nan 8.230 nan 0.000 0.437 71 L N -1.446 119.785 121.223 0.013 0.000 2.056 71 L HA -0.202 4.138 4.340 -0.001 0.000 0.207 71 L C 2.544 179.368 176.870 -0.077 0.000 1.078 71 L CA 1.220 56.020 54.840 -0.066 0.000 0.749 71 L CB -0.501 41.454 42.059 -0.173 0.000 0.901 71 L HN 0.109 nan 8.230 nan 0.000 0.433 72 F N -0.241 119.668 119.950 -0.068 0.000 2.126 72 F HA -0.272 4.255 4.527 -0.001 0.000 0.299 72 F C 3.004 178.716 175.800 -0.147 0.000 1.096 72 F CA 1.830 59.779 58.000 -0.086 0.000 1.255 72 F CB -0.720 38.217 39.000 -0.106 0.000 0.997 72 F HN 0.028 nan 8.300 nan 0.000 0.479 73 S N -0.313 115.384 115.700 -0.005 0.000 2.368 73 S HA -0.124 4.345 4.470 -0.001 0.000 0.224 73 S C 2.326 176.975 174.600 0.081 0.000 1.029 73 S CA 1.023 59.190 58.200 -0.056 0.000 0.988 73 S CB -0.584 62.584 63.200 -0.052 0.000 0.838 73 S HN 0.280 nan 8.310 nan 0.000 0.462 74 A N 2.014 124.905 122.820 0.118 0.000 1.978 74 A HA -0.153 4.167 4.320 -0.001 0.000 0.220 74 A C 2.069 179.730 177.584 0.129 0.000 1.170 74 A CA 1.744 53.875 52.037 0.156 0.000 0.636 74 A CB -1.106 17.938 19.000 0.073 0.000 0.810 74 A HN 0.785 nan 8.150 nan 0.000 0.448 75 N N -0.641 118.105 118.700 0.077 0.000 2.309 75 N HA -0.146 4.594 4.740 -0.001 0.000 0.182 75 N C 1.930 177.514 175.510 0.123 0.000 1.018 75 N CA 1.005 54.125 53.050 0.117 0.000 0.876 75 N CB -0.076 38.491 38.487 0.133 0.000 0.972 75 N HN 0.538 nan 8.380 nan 0.000 0.434 76 R N -0.770 119.642 120.500 -0.147 0.000 2.075 76 R HA -0.043 4.297 4.340 -0.001 0.000 0.226 76 R C 1.911 178.057 176.300 -0.257 0.000 1.114 76 R CA 1.185 56.977 56.100 -0.513 0.000 0.972 76 R CB -0.254 29.447 30.300 -0.998 0.000 0.869 76 R HN 0.310 nan 8.270 nan 0.000 0.437 77 W N 2.065 123.288 121.300 -0.127 0.000 2.374 77 W HA -0.169 4.491 4.660 -0.001 0.000 0.288 77 W C 2.121 178.637 176.519 -0.005 0.000 1.218 77 W CA 1.290 58.595 57.345 -0.067 0.000 1.245 77 W CB -0.006 29.412 29.460 -0.069 0.000 1.126 77 W HN 0.276 nan 8.180 nan 0.000 0.545 78 E N -0.387 119.952 120.200 0.231 0.000 2.268 78 E HA -0.215 4.134 4.350 -0.001 0.000 0.195 78 E C 1.542 178.235 176.600 0.155 0.000 0.995 78 E CA 0.946 57.447 56.400 0.169 0.000 0.836 78 E CB -0.384 29.394 29.700 0.131 0.000 0.763 78 E HN 0.267 nan 8.360 nan 0.000 0.491 79 Q N 0.493 120.399 119.800 0.177 0.000 2.360 79 Q HA 0.105 4.445 4.340 -0.001 0.000 0.202 79 Q C 2.176 178.259 176.000 0.138 0.000 0.915 79 Q CA 0.182 56.093 55.803 0.180 0.000 0.943 79 Q CB 0.724 29.653 28.738 0.319 0.000 1.064 79 Q HN 0.234 nan 8.270 nan 0.000 0.511 80 V N 1.836 121.818 119.914 0.113 0.000 2.407 80 V HA -0.187 3.933 4.120 -0.001 0.000 0.248 80 V C -0.725 175.422 176.094 0.089 0.000 1.055 80 V CA 1.874 64.222 62.300 0.080 0.000 1.049 80 V CB -1.428 30.450 31.823 0.092 0.000 0.662 80 V HN 0.219 nan 8.190 nan 0.000 0.455 81 P HA -0.146 nan 4.420 nan 0.000 0.216 81 P C 1.893 179.228 177.300 0.058 0.000 1.153 81 P CA 1.136 64.281 63.100 0.075 0.000 0.848 81 P CB -0.051 31.692 31.700 0.073 0.000 0.787 82 L N -0.849 120.411 121.223 0.061 0.000 2.056 82 L HA -0.097 4.243 4.340 -0.001 0.000 0.207 82 L C 2.182 179.076 176.870 0.040 0.000 1.078 82 L CA 1.688 56.556 54.840 0.046 0.000 0.749 82 L CB -1.164 40.924 42.059 0.049 0.000 0.901 82 L HN -0.151 nan 8.230 nan 0.000 0.433 83 I N -0.407 120.194 120.570 0.052 0.000 2.163 83 I HA -0.335 3.834 4.170 -0.001 0.000 0.243 83 I C 2.425 178.552 176.117 0.017 0.000 1.085 83 I CA 1.611 62.932 61.300 0.035 0.000 1.347 83 I CB -0.344 37.684 38.000 0.047 0.000 1.044 83 I HN 0.257 nan 8.210 nan 0.000 0.408 84 K N 0.189 120.604 120.400 0.024 0.000 2.097 84 K HA -0.214 4.106 4.320 -0.001 0.000 0.205 84 K C 2.059 178.669 176.600 0.017 0.000 1.050 84 K CA 1.257 57.555 56.287 0.018 0.000 0.938 84 K CB -0.142 32.376 32.500 0.030 0.000 0.718 84 K HN 0.335 nan 8.250 nan 0.000 0.442 85 E N 1.228 121.441 120.200 0.021 0.000 2.047 85 E HA -0.187 4.163 4.350 -0.001 0.000 0.191 85 E C 1.734 178.340 176.600 0.011 0.000 0.987 85 E CA 1.101 57.511 56.400 0.017 0.000 0.799 85 E CB 0.279 29.991 29.700 0.020 0.000 0.752 85 E HN 0.050 nan 8.360 nan 0.000 0.449 86 K N 0.484 120.890 120.400 0.009 0.000 2.026 86 K HA -0.146 4.174 4.320 -0.001 0.000 0.208 86 K C 2.340 178.939 176.600 -0.001 0.000 1.048 86 K CA 0.963 57.252 56.287 0.003 0.000 0.929 86 K CB -0.467 32.032 32.500 -0.000 0.000 0.713 86 K HN 0.284 nan 8.250 nan 0.000 0.439 87 L N 1.474 122.694 121.223 -0.006 0.000 2.083 87 L HA -0.180 4.160 4.340 -0.001 0.000 0.209 87 L C 2.608 179.475 176.870 -0.004 0.000 1.083 87 L CA 1.565 56.398 54.840 -0.011 0.000 0.752 87 L CB -0.681 41.367 42.059 -0.019 0.000 0.899 87 L HN 0.229 nan 8.230 nan 0.000 0.433 88 S N -0.925 114.776 115.700 0.001 0.000 2.447 88 S HA -0.198 4.272 4.470 -0.001 0.000 0.233 88 S C 1.732 176.334 174.600 0.005 0.000 1.006 88 S CA 0.716 58.918 58.200 0.004 0.000 0.957 88 S CB -0.247 62.958 63.200 0.007 0.000 0.773 88 S HN 0.510 nan 8.310 nan 0.000 0.507 89 Q N 0.486 120.289 119.800 0.005 0.000 2.403 89 Q HA 0.324 4.663 4.340 -0.001 0.000 0.203 89 Q C 1.112 177.116 176.000 0.007 0.000 0.932 89 Q CA 0.268 56.074 55.803 0.006 0.000 0.945 89 Q CB 0.189 28.930 28.738 0.006 0.000 1.045 89 Q HN 0.796 nan 8.270 nan 0.000 0.511 90 G N 0.290 109.094 108.800 0.006 0.000 2.131 90 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.223 90 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.223 90 G C -0.079 174.829 174.900 0.014 0.000 0.990 90 G CA -0.168 44.938 45.100 0.011 0.000 0.671 90 G HN 0.188 nan 8.290 nan 0.000 0.521 91 V N 1.450 121.367 119.914 0.005 0.000 2.407 91 V HA 0.541 4.661 4.120 -0.001 0.000 0.278 91 V C 0.971 177.058 176.094 -0.013 0.000 1.037 91 V CA -0.055 62.246 62.300 0.003 0.000 0.900 91 V CB 1.502 33.325 31.823 -0.001 0.000 0.983 91 V HN 0.286 nan 8.190 nan 0.000 0.459 92 T N 7.072 121.614 114.554 -0.020 0.000 2.851 92 T HA 0.496 4.846 4.350 -0.001 0.000 0.298 92 T C -0.175 174.494 174.700 -0.053 0.000 0.977 92 T CA 0.032 62.101 62.100 -0.051 0.000 1.126 92 T CB 0.186 69.003 68.868 -0.085 0.000 0.916 92 T HN 0.357 nan 8.240 nan 0.000 0.529 93 L N 3.644 124.827 121.223 -0.066 0.000 2.313 93 L HA 0.574 4.913 4.340 -0.001 0.000 0.283 93 L C -0.467 176.354 176.870 -0.083 0.000 1.013 93 L CA -1.073 53.727 54.840 -0.066 0.000 0.816 93 L CB 1.753 43.774 42.059 -0.063 0.000 1.236 93 L HN 0.305 nan 8.230 nan 0.000 0.419 94 V N 4.425 124.297 119.914 -0.071 0.000 2.347 94 V HA 0.355 4.474 4.120 -0.001 0.000 0.280 94 V C -0.059 175.998 176.094 -0.062 0.000 1.021 94 V CA -0.543 61.716 62.300 -0.069 0.000 0.847 94 V CB 1.893 33.685 31.823 -0.052 0.000 0.990 94 V HN 0.429 nan 8.190 nan 0.000 0.444 95 V N 3.791 123.668 119.914 -0.061 0.000 2.409 95 V HA 0.351 4.471 4.120 -0.001 0.000 0.291 95 V C -0.190 175.925 176.094 0.035 0.000 1.020 95 V CA -0.638 61.650 62.300 -0.020 0.000 0.848 95 V CB 1.875 33.674 31.823 -0.040 0.000 0.990 95 V HN 0.857 nan 8.190 nan 0.000 0.430 96 D N 6.438 126.859 120.400 0.035 0.000 2.422 96 D HA 0.356 4.996 4.640 -0.001 0.000 0.227 96 D C 0.307 176.698 176.300 0.152 0.000 1.190 96 D CA 0.116 54.153 54.000 0.063 0.000 0.905 96 D CB -0.162 40.646 40.800 0.014 0.000 1.034 96 D HN 0.593 nan 8.370 nan 0.000 0.507 97 R N 1.071 121.704 120.500 0.221 0.000 0.959 97 R HA -0.220 4.119 4.340 -0.001 0.000 0.432 97 R C -1.397 175.193 176.300 0.484 0.000 1.366 97 R CA 0.054 56.351 56.100 0.328 0.000 1.194 97 R CB -1.053 29.412 30.300 0.275 0.000 3.435 97 R HN 0.549 nan 8.270 nan 0.000 0.516 98 Y N -0.153 120.287 120.300 0.233 0.000 3.080 98 Y HA 0.547 5.097 4.550 -0.000 0.000 0.254 98 Y C 0.681 176.476 175.900 -0.174 0.000 2.152 98 Y CA 0.405 58.509 58.100 0.007 0.000 1.006 98 Y CB -0.023 38.420 38.460 -0.030 0.000 2.289 98 Y HN 0.583 nan 8.280 nan 0.000 0.403 99 A N 0.270 122.614 122.820 -0.794 0.000 2.070 99 A HA -0.061 4.259 4.320 -0.001 0.000 0.220 99 A C 1.676 179.068 177.584 -0.321 0.000 1.159 99 A CA 1.743 53.335 52.037 -0.741 0.000 0.656 99 A CB -1.206 17.115 19.000 -1.132 0.000 0.800 99 A HN 0.533 nan 8.150 nan 0.000 0.453 100 F N 0.241 120.328 119.950 0.228 0.000 2.146 100 F HA -0.107 4.420 4.527 -0.001 0.000 0.298 100 F C 2.766 178.729 175.800 0.272 0.000 1.096 100 F CA 1.389 59.641 58.000 0.419 0.000 1.275 100 F CB -0.902 38.499 39.000 0.669 0.000 1.008 100 F HN 0.102 nan 8.300 nan 0.000 0.480 101 S N 0.139 116.145 115.700 0.510 0.000 2.382 101 S HA -0.118 4.352 4.470 -0.001 0.000 0.228 101 S C 2.501 177.215 174.600 0.189 0.000 1.027 101 S CA 1.168 59.632 58.200 0.440 0.000 0.991 101 S CB -1.066 62.371 63.200 0.396 0.000 0.823 101 S HN 0.508 nan 8.310 nan 0.000 0.469 102 G N 1.120 109.939 108.800 0.032 0.000 2.446 102 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.217 102 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.217 102 G C 1.443 176.409 174.900 0.111 0.000 1.168 102 G CA 1.201 46.261 45.100 -0.066 0.000 0.771 102 G HN 0.441 nan 8.290 nan 0.000 0.551 103 V N 1.313 121.307 119.914 0.133 0.000 2.379 103 V HA -0.027 4.093 4.120 -0.001 0.000 0.245 103 V C 3.283 179.337 176.094 -0.067 0.000 1.044 103 V CA 1.881 64.248 62.300 0.111 0.000 1.036 103 V CB -0.690 31.199 31.823 0.111 0.000 0.664 103 V HN 0.473 nan 8.190 nan 0.000 0.453 104 A N -0.668 122.015 122.820 -0.229 0.000 1.930 104 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 104 A C 2.016 179.285 177.584 -0.525 0.000 1.175 104 A CA 1.613 53.322 52.037 -0.546 0.000 0.627 104 A CB -0.598 17.605 19.000 -1.328 0.000 0.815 104 A HN 0.470 nan 8.150 nan 0.000 0.443 105 F N 0.060 119.842 119.950 -0.279 0.000 2.187 105 F HA -0.053 4.474 4.527 -0.000 0.000 0.295 105 F C 2.709 178.370 175.800 -0.232 0.000 1.091 105 F CA 1.826 59.675 58.000 -0.253 0.000 1.308 105 F CB -0.600 38.246 39.000 -0.256 0.000 1.030 105 F HN 0.102 nan 8.300 nan 0.000 0.487 106 T N -0.946 113.589 114.554 -0.032 0.000 2.904 106 T HA -0.067 4.283 4.350 -0.001 0.000 0.267 106 T C 2.247 176.749 174.700 -0.331 0.000 1.059 106 T CA 1.245 63.210 62.100 -0.226 0.000 1.137 106 T CB -0.774 67.971 68.868 -0.206 0.000 0.879 106 T HN 0.403 nan 8.240 nan 0.000 0.467 107 G N 0.734 109.407 108.800 -0.212 0.000 2.534 107 G HA2 0.099 4.059 3.960 -0.001 0.000 0.217 107 G HA3 0.099 4.059 3.960 -0.001 0.000 0.217 107 G C 1.583 176.355 174.900 -0.212 0.000 1.128 107 G CA 0.650 45.661 45.100 -0.148 0.000 0.784 107 G HN 0.553 nan 8.290 nan 0.000 0.542 108 A N -0.036 122.564 122.820 -0.366 0.000 2.119 108 A HA 0.257 4.576 4.320 -0.001 0.000 0.216 108 A C 1.388 178.769 177.584 -0.338 0.000 1.152 108 A CA 0.430 52.136 52.037 -0.551 0.000 0.708 108 A CB 0.019 18.283 19.000 -1.227 0.000 0.805 108 A HN 0.363 nan 8.150 nan 0.000 0.460 109 K N 1.167 121.496 120.400 -0.118 0.000 2.126 109 K HA 0.279 4.599 4.320 -0.001 0.000 0.257 109 K C -0.345 176.345 176.600 0.149 0.000 1.007 109 K CA -0.537 55.806 56.287 0.093 0.000 0.928 109 K CB 0.537 33.077 32.500 0.066 0.000 1.013 109 K HN 0.223 nan 8.250 nan 0.000 0.473 110 E N 2.047 122.346 120.200 0.164 0.000 2.392 110 E HA -0.037 4.313 4.350 -0.001 0.000 0.264 110 E C -0.171 176.498 176.600 0.116 0.000 1.024 110 E CA 0.116 56.582 56.400 0.109 0.000 0.903 110 E CB 0.307 30.049 29.700 0.069 0.000 0.963 110 E HN 0.528 nan 8.360 nan 0.000 0.432 111 N N 1.011 119.714 118.700 0.004 0.000 2.747 111 N HA -0.222 4.517 4.740 -0.001 0.000 0.249 111 N C -1.182 174.121 175.510 -0.346 0.000 1.107 111 N CA 0.825 53.790 53.050 -0.143 0.000 0.707 111 N CB -1.579 36.798 38.487 -0.183 0.000 1.054 111 N HN 0.322 nan 8.380 nan 0.000 0.555 112 F N 0.868 120.735 119.950 -0.138 0.000 2.434 112 F HA 0.290 4.816 4.527 -0.000 0.000 0.355 112 F C 0.811 176.562 175.800 -0.081 0.000 1.115 112 F CA -0.753 57.151 58.000 -0.160 0.000 1.010 112 F CB 1.117 40.011 39.000 -0.176 0.000 1.234 112 F HN -0.023 nan 8.300 nan 0.000 0.439 113 S N 3.702 119.449 115.700 0.077 0.000 2.592 113 S HA 0.259 4.729 4.470 -0.001 0.000 0.271 113 S C 1.237 175.898 174.600 0.100 0.000 1.326 113 S CA -0.853 57.389 58.200 0.071 0.000 1.024 113 S CB 1.064 64.296 63.200 0.054 0.000 0.921 113 S HN 0.711 nan 8.310 nan 0.000 0.527 114 L N 0.939 122.173 121.223 0.019 0.000 2.079 114 L HA -0.145 4.195 4.340 -0.001 0.000 0.210 114 L C 2.376 179.217 176.870 -0.047 0.000 1.081 114 L CA 2.241 57.062 54.840 -0.032 0.000 0.752 114 L CB -0.956 41.052 42.059 -0.084 0.000 0.896 114 L HN 0.916 nan 8.230 nan 0.000 0.433 115 D N -0.851 119.537 120.400 -0.019 0.000 2.092 115 D HA -0.296 4.344 4.640 -0.001 0.000 0.193 115 D C 2.008 178.325 176.300 0.027 0.000 0.994 115 D CA 1.571 55.552 54.000 -0.032 0.000 0.828 115 D CB -0.230 40.571 40.800 0.002 0.000 0.963 115 D HN 0.309 nan 8.370 nan 0.000 0.450 116 W N 0.333 121.609 121.300 -0.040 0.000 2.363 116 W HA -0.202 4.458 4.660 -0.000 0.000 0.296 116 W C 2.266 178.793 176.519 0.013 0.000 1.212 116 W CA 1.271 58.617 57.345 0.002 0.000 1.260 116 W CB -0.390 29.078 29.460 0.013 0.000 1.131 116 W HN 0.115 nan 8.180 nan 0.000 0.530 117 C N 0.413 119.834 119.300 0.201 0.000 2.440 117 C HA -0.128 4.332 4.460 -0.001 0.000 0.278 117 C C 2.524 177.543 174.990 0.048 0.000 1.295 117 C CA 1.392 60.429 59.018 0.032 0.000 1.738 117 C CB -1.185 26.571 27.740 0.026 0.000 1.987 117 C HN 0.304 nan 8.230 nan 0.000 0.492 118 K N 0.211 120.546 120.400 -0.109 0.000 2.097 118 K HA -0.128 4.191 4.320 -0.001 0.000 0.205 118 K C 2.293 178.877 176.600 -0.027 0.000 1.050 118 K CA 0.940 57.102 56.287 -0.209 0.000 0.938 118 K CB -0.148 31.969 32.500 -0.639 0.000 0.718 118 K HN 0.452 nan 8.250 nan 0.000 0.442 119 Q N 0.241 119.972 119.800 -0.115 0.000 2.077 119 Q HA -0.143 4.197 4.340 -0.001 0.000 0.206 119 Q C -0.754 175.243 176.000 -0.004 0.000 0.989 119 Q CA 1.682 57.437 55.803 -0.079 0.000 0.853 119 Q CB -1.629 26.994 28.738 -0.192 0.000 0.907 119 Q HN 0.307 nan 8.270 nan 0.000 0.418 120 P HA -0.104 nan 4.420 nan 0.000 0.218 120 P C 0.479 177.940 177.300 0.267 0.000 1.148 120 P CA 1.270 64.402 63.100 0.053 0.000 0.822 120 P CB -0.041 31.658 31.700 -0.001 0.000 0.784 121 D N -1.270 119.247 120.400 0.194 0.000 2.340 121 D HA 0.027 4.667 4.640 -0.001 0.000 0.220 121 D C 0.277 176.676 176.300 0.165 0.000 1.039 121 D CA 0.153 54.211 54.000 0.096 0.000 0.866 121 D CB 0.005 40.749 40.800 -0.094 0.000 0.913 121 D HN -0.007 nan 8.370 nan 0.000 0.523 122 V N 0.524 120.622 119.914 0.306 0.000 2.557 122 V HA 0.269 4.389 4.120 -0.001 0.000 0.301 122 V C 1.652 177.928 176.094 0.302 0.000 1.026 122 V CA 1.387 63.867 62.300 0.300 0.000 1.137 122 V CB 0.759 32.725 31.823 0.239 0.000 0.917 122 V HN 0.500 nan 8.190 nan 0.000 0.484 123 G N 3.875 112.792 108.800 0.194 0.000 2.213 123 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.226 123 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.226 123 G C 0.160 175.119 174.900 0.098 0.000 0.992 123 G CA -0.010 45.231 45.100 0.236 0.000 0.632 123 G HN 0.551 nan 8.290 nan 0.000 0.511 124 L N 1.647 122.714 121.223 -0.258 0.000 2.479 124 L HA 0.289 4.629 4.340 -0.001 0.000 0.270 124 L C -1.522 175.192 176.870 -0.261 0.000 1.236 124 L CA -1.565 52.904 54.840 -0.619 0.000 0.823 124 L CB 0.194 41.766 42.059 -0.812 0.000 1.098 124 L HN -0.064 nan 8.230 nan 0.000 0.500 125 P HA -0.057 nan 4.420 nan 0.000 0.261 125 P C -0.986 176.274 177.300 -0.066 0.000 1.183 125 P CA 0.327 63.379 63.100 -0.079 0.000 0.761 125 P CB 0.286 31.952 31.700 -0.056 0.000 0.785 126 K N 5.875 126.228 120.400 -0.079 0.000 2.312 126 K HA 0.267 4.587 4.320 -0.001 0.000 0.287 126 K C -2.338 174.197 176.600 -0.108 0.000 1.062 126 K CA -2.086 54.146 56.287 -0.091 0.000 0.934 126 K CB 0.083 32.538 32.500 -0.075 0.000 1.027 126 K HN 0.259 nan 8.250 nan 0.000 0.478 127 P HA -0.016 nan 4.420 nan 0.000 0.266 127 P C -0.440 176.773 177.300 -0.145 0.000 1.195 127 P CA -0.037 62.955 63.100 -0.179 0.000 0.768 127 P CB 0.601 32.188 31.700 -0.188 0.000 0.838 128 D N 0.914 121.232 120.400 -0.136 0.000 2.323 128 D HA 0.046 4.686 4.640 -0.001 0.000 0.209 128 D C 0.331 176.558 176.300 -0.122 0.000 0.973 128 D CA 1.101 55.036 54.000 -0.108 0.000 0.874 128 D CB 0.262 41.009 40.800 -0.088 0.000 0.930 128 D HN 0.127 nan 8.370 nan 0.000 0.521 129 L N 0.340 121.470 121.223 -0.155 0.000 2.526 129 L HA 0.309 4.648 4.340 -0.001 0.000 0.263 129 L C -1.701 175.031 176.870 -0.230 0.000 0.943 129 L CA -0.689 54.053 54.840 -0.164 0.000 0.859 129 L CB 2.427 44.417 42.059 -0.116 0.000 1.313 129 L HN -0.359 nan 8.230 nan 0.000 0.406 130 V N 6.125 125.846 119.914 -0.322 0.000 2.376 130 V HA 0.467 4.587 4.120 -0.001 0.000 0.287 130 V C -0.134 175.843 176.094 -0.195 0.000 1.015 130 V CA -0.453 61.583 62.300 -0.440 0.000 0.834 130 V CB 1.357 32.496 31.823 -1.140 0.000 1.001 130 V HN 0.632 nan 8.190 nan 0.000 0.428 131 L N 5.098 126.275 121.223 -0.076 0.000 2.292 131 L HA 0.519 4.859 4.340 -0.001 0.000 0.284 131 L C -0.613 176.338 176.870 0.134 0.000 1.065 131 L CA -0.153 54.708 54.840 0.035 0.000 0.806 131 L CB 1.008 43.061 42.059 -0.009 0.000 1.175 131 L HN 0.563 nan 8.230 nan 0.000 0.431 132 F N 4.279 124.267 119.950 0.064 0.000 2.403 132 F HA 0.458 4.984 4.527 -0.000 0.000 0.355 132 F C -0.706 175.080 175.800 -0.024 0.000 1.119 132 F CA -0.790 57.227 58.000 0.027 0.000 1.007 132 F CB 0.998 40.040 39.000 0.069 0.000 1.194 132 F HN 0.164 nan 8.300 nan 0.000 0.443 133 L N 6.328 127.197 121.223 -0.590 0.000 2.363 133 L HA 0.263 4.603 4.340 -0.001 0.000 0.286 133 L C -0.017 176.581 176.870 -0.453 0.000 1.106 133 L CA 0.371 54.984 54.840 -0.378 0.000 0.859 133 L CB 0.553 42.447 42.059 -0.276 0.000 1.223 133 L HN 0.550 nan 8.230 nan 0.000 0.446 134 Q N 3.396 123.105 119.800 -0.152 0.000 2.243 134 Q HA 0.654 4.994 4.340 -0.001 0.000 0.252 134 Q C -1.027 174.964 176.000 -0.015 0.000 0.909 134 Q CA -0.721 55.073 55.803 -0.016 0.000 0.922 134 Q CB 2.353 31.178 28.738 0.145 0.000 1.215 134 Q HN 0.357 nan 8.270 nan 0.000 0.427 135 L N 1.697 122.923 121.223 0.005 0.000 2.526 135 L HA 0.227 4.567 4.340 -0.001 0.000 0.263 135 L C -1.287 175.605 176.870 0.035 0.000 0.943 135 L CA -0.486 54.359 54.840 0.009 0.000 0.859 135 L CB 2.238 44.288 42.059 -0.016 0.000 1.313 135 L HN 0.489 nan 8.230 nan 0.000 0.406 136 Q N 3.645 123.465 119.800 0.033 0.000 2.352 136 Q HA 0.220 4.560 4.340 -0.001 0.000 0.260 136 Q C 1.011 177.032 176.000 0.035 0.000 0.976 136 Q CA 0.062 55.889 55.803 0.040 0.000 0.881 136 Q CB 1.370 30.126 28.738 0.031 0.000 1.235 136 Q HN 0.766 nan 8.270 nan 0.000 0.419 137 L N 1.577 122.828 121.223 0.048 0.000 2.187 137 L HA -0.266 4.074 4.340 -0.001 0.000 0.213 137 L C 2.060 178.944 176.870 0.023 0.000 1.100 137 L CA 1.602 56.470 54.840 0.047 0.000 0.765 137 L CB -0.421 41.683 42.059 0.076 0.000 0.904 137 L HN 0.764 nan 8.230 nan 0.000 0.437 138 A N -0.422 122.410 122.820 0.021 0.000 1.933 138 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 138 A C 1.948 179.532 177.584 -0.001 0.000 1.175 138 A CA 1.902 53.945 52.037 0.010 0.000 0.628 138 A CB -0.391 18.617 19.000 0.013 0.000 0.814 138 A HN 0.358 nan 8.150 nan 0.000 0.444 139 D N -0.124 120.276 120.400 0.001 0.000 2.194 139 D HA 0.070 4.710 4.640 -0.001 0.000 0.204 139 D C 2.167 178.457 176.300 -0.017 0.000 0.964 139 D CA 1.230 55.227 54.000 -0.006 0.000 0.846 139 D CB -0.294 40.505 40.800 -0.001 0.000 0.962 139 D HN 0.422 nan 8.370 nan 0.000 0.490 140 A N 1.235 124.044 122.820 -0.017 0.000 1.898 140 A HA 0.026 4.346 4.320 -0.001 0.000 0.216 140 A C 2.329 179.869 177.584 -0.072 0.000 1.181 140 A CA 1.817 53.833 52.037 -0.035 0.000 0.620 140 A CB -0.648 18.340 19.000 -0.019 0.000 0.819 140 A HN 0.204 nan 8.150 nan 0.000 0.442 141 A N -0.225 122.551 122.820 -0.074 0.000 1.940 141 A HA -0.034 4.286 4.320 -0.001 0.000 0.219 141 A C 2.269 179.806 177.584 -0.078 0.000 1.176 141 A CA 2.715 54.691 52.037 -0.103 0.000 0.631 141 A CB -0.986 17.979 19.000 -0.060 0.000 0.814 141 A HN 0.782 nan 8.150 nan 0.000 0.446 142 K N 0.030 120.401 120.400 -0.048 0.000 2.585 142 K HA 0.016 4.336 4.320 -0.001 0.000 0.194 142 K C 1.188 177.763 176.600 -0.042 0.000 1.037 142 K CA 1.210 57.475 56.287 -0.036 0.000 0.964 142 K CB -0.678 31.808 32.500 -0.022 0.000 0.787 142 K HN 0.646 nan 8.250 nan 0.000 0.488 143 R N -0.451 120.013 120.500 -0.059 0.000 3.135 143 R HA 0.401 4.740 4.340 -0.001 0.000 0.343 143 R C 0.295 176.555 176.300 -0.067 0.000 1.227 143 R CA 0.162 56.230 56.100 -0.053 0.000 1.227 143 R CB 0.333 30.605 30.300 -0.046 0.000 1.436 143 R HN 0.559 nan 8.270 nan 0.000 0.595 144 G N 0.338 109.097 108.800 -0.068 0.000 2.610 144 G HA2 0.041 4.001 3.960 -0.001 0.000 0.304 144 G HA3 0.041 4.001 3.960 -0.001 0.000 0.304 144 G C -1.232 173.598 174.900 -0.117 0.000 1.309 144 G CA -0.542 44.518 45.100 -0.067 0.000 0.906 144 G HN 0.466 nan 8.290 nan 0.000 0.521 145 A N -1.114 121.649 122.820 -0.096 0.000 2.469 145 A HA 0.843 5.162 4.320 -0.001 0.000 0.299 145 A C -0.312 177.231 177.584 -0.068 0.000 1.098 145 A CA -0.607 51.355 52.037 -0.125 0.000 0.737 145 A CB 0.985 19.971 19.000 -0.024 0.000 1.312 145 A HN 1.506 nan 8.150 nan 0.000 0.414 146 F N 1.179 121.162 119.950 0.054 0.000 2.629 146 F HA 0.334 4.860 4.527 -0.000 0.000 0.377 146 F C 1.429 177.267 175.800 0.063 0.000 1.101 146 F CA 1.567 59.603 58.000 0.060 0.000 1.301 146 F CB 0.341 39.378 39.000 0.062 0.000 1.062 146 F HN 0.708 nan 8.300 nan 0.000 0.583 147 G N 1.456 110.429 108.800 0.288 0.000 2.606 147 G HA2 0.257 4.216 3.960 -0.001 0.000 0.262 147 G HA3 0.257 4.216 3.960 -0.001 0.000 0.262 147 G C 0.353 175.365 174.900 0.187 0.000 1.394 147 G CA -0.213 45.025 45.100 0.230 0.000 1.044 147 G HN 0.810 nan 8.290 nan 0.000 0.553 148 H N -1.803 117.286 119.070 0.032 0.000 2.548 148 H HA 0.358 4.913 4.556 -0.001 0.000 0.265 148 H C 0.627 175.928 175.328 -0.045 0.000 0.969 148 H CA 0.003 56.046 56.048 -0.007 0.000 1.155 148 H CB 0.278 30.032 29.762 -0.013 0.000 1.394 148 H HN 0.274 nan 8.280 nan 0.000 0.570 149 E N 1.847 121.686 120.200 -0.602 0.000 2.392 149 E HA 0.079 4.429 4.350 -0.001 0.000 0.259 149 E C -0.085 176.318 176.600 -0.327 0.000 1.108 149 E CA -0.603 55.492 56.400 -0.508 0.000 0.916 149 E CB 1.301 30.761 29.700 -0.400 0.000 0.989 149 E HN 0.369 nan 8.360 nan 0.000 0.432 150 R N 0.815 121.053 120.500 -0.436 0.000 2.679 150 R HA -0.090 4.249 4.340 -0.001 0.000 0.268 150 R C -0.325 175.711 176.300 -0.439 0.000 1.044 150 R CA 0.355 56.109 56.100 -0.577 0.000 1.105 150 R CB 0.171 29.869 30.300 -1.003 0.000 0.989 150 R HN 0.583 nan 8.270 nan 0.000 0.447 151 Y N -1.516 118.607 120.300 -0.295 0.000 4.929 151 Y HA -0.259 4.290 4.550 -0.001 0.000 0.253 151 Y C -0.273 175.612 175.900 -0.025 0.000 0.946 151 Y CA 0.802 58.736 58.100 -0.276 0.000 1.905 151 Y CB -1.775 36.660 38.460 -0.041 0.000 1.400 151 Y HN 0.716 nan 8.280 nan 0.000 0.531 152 E N 1.892 122.118 120.200 0.044 0.000 2.261 152 E HA 0.279 4.629 4.350 -0.001 0.000 0.308 152 E C 0.111 176.446 176.600 -0.441 0.000 1.400 152 E CA 0.087 56.515 56.400 0.047 0.000 1.542 152 E CB -0.487 29.310 29.700 0.161 0.000 1.369 152 E HN 0.655 nan 8.360 nan 0.000 0.493 153 N N -2.424 115.929 118.700 -0.578 0.000 2.331 153 N HA 0.207 4.946 4.740 -0.001 0.000 0.280 153 N C 0.807 176.001 175.510 -0.528 0.000 1.155 153 N CA -0.819 51.700 53.050 -0.886 0.000 0.822 153 N CB 1.174 39.446 38.487 -0.359 0.000 1.619 153 N HN -0.029 nan 8.380 nan 0.000 0.476 154 G N 0.447 108.977 108.800 -0.451 0.000 2.440 154 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.218 154 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.218 154 G C 1.236 176.173 174.900 0.061 0.000 1.154 154 G CA 1.068 46.188 45.100 0.033 0.000 0.767 154 G HN 0.815 nan 8.290 nan 0.000 0.552 155 A N -0.047 122.794 122.820 0.036 0.000 1.930 155 A HA 0.167 4.486 4.320 -0.001 0.000 0.217 155 A C 2.157 179.773 177.584 0.054 0.000 1.175 155 A CA 1.358 53.423 52.037 0.047 0.000 0.627 155 A CB -0.436 18.593 19.000 0.047 0.000 0.815 155 A HN 0.370 nan 8.150 nan 0.000 0.443 156 F N 0.403 120.330 119.950 -0.039 0.000 2.163 156 F HA -0.124 4.403 4.527 -0.001 0.000 0.297 156 F C 2.542 178.308 175.800 -0.057 0.000 1.094 156 F CA 1.687 59.662 58.000 -0.042 0.000 1.290 156 F CB -0.034 38.969 39.000 0.005 0.000 1.017 156 F HN 0.182 nan 8.300 nan 0.000 0.483 157 Q N 0.336 120.245 119.800 0.182 0.000 2.135 157 Q HA -0.236 4.103 4.340 -0.001 0.000 0.204 157 Q C 2.189 178.188 176.000 -0.003 0.000 0.981 157 Q CA 1.463 57.346 55.803 0.134 0.000 0.856 157 Q CB -0.628 28.275 28.738 0.274 0.000 0.902 157 Q HN 0.503 nan 8.270 nan 0.000 0.425 158 E N 1.349 121.548 120.200 -0.002 0.000 2.106 158 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 158 E C 1.854 178.393 176.600 -0.103 0.000 0.984 158 E CA 0.854 57.246 56.400 -0.013 0.000 0.806 158 E CB 0.122 29.831 29.700 0.015 0.000 0.750 158 E HN 0.324 nan 8.360 nan 0.000 0.458 159 R N 0.006 120.368 120.500 -0.230 0.000 2.092 159 R HA -0.011 4.329 4.340 -0.001 0.000 0.231 159 R C 2.461 178.515 176.300 -0.411 0.000 1.119 159 R CA 1.067 56.975 56.100 -0.320 0.000 0.970 159 R CB -0.305 29.732 30.300 -0.438 0.000 0.864 159 R HN 0.105 nan 8.270 nan 0.000 0.440 160 A N 1.432 123.913 122.820 -0.565 0.000 1.898 160 A HA -0.143 4.176 4.320 -0.001 0.000 0.216 160 A C 2.082 179.505 177.584 -0.268 0.000 1.181 160 A CA 0.961 52.605 52.037 -0.654 0.000 0.620 160 A CB -0.416 17.925 19.000 -1.098 0.000 0.819 160 A HN 0.213 nan 8.150 nan 0.000 0.442 161 L N -0.072 121.122 121.223 -0.049 0.000 2.042 161 L HA -0.156 4.184 4.340 -0.001 0.000 0.210 161 L C 2.408 179.318 176.870 0.066 0.000 1.076 161 L CA 1.785 56.709 54.840 0.140 0.000 0.749 161 L CB -0.550 41.602 42.059 0.155 0.000 0.893 161 L HN 0.274 nan 8.230 nan 0.000 0.432 162 R N -1.018 119.488 120.500 0.011 0.000 2.096 162 R HA -0.147 4.192 4.340 -0.001 0.000 0.235 162 R C 2.310 178.584 176.300 -0.043 0.000 1.127 162 R CA 1.624 57.737 56.100 0.021 0.000 0.968 162 R CB -1.553 28.722 30.300 -0.042 0.000 0.861 162 R HN 0.461 nan 8.270 nan 0.000 0.440 163 C N 0.078 119.291 119.300 -0.146 0.000 2.446 163 C HA -0.059 4.401 4.460 -0.001 0.000 0.277 163 C C 2.568 177.460 174.990 -0.163 0.000 1.275 163 C CA 0.205 59.109 59.018 -0.190 0.000 1.727 163 C CB -1.187 26.369 27.740 -0.306 0.000 2.010 163 C HN 0.303 nan 8.230 nan 0.000 0.486 164 F N 0.675 120.505 119.950 -0.199 0.000 2.091 164 F HA -0.181 4.346 4.527 -0.001 0.000 0.299 164 F C 2.667 178.150 175.800 -0.528 0.000 1.103 164 F CA 1.859 59.667 58.000 -0.319 0.000 1.228 164 F CB -1.006 37.757 39.000 -0.395 0.000 0.984 164 F HN 0.400 nan 8.300 nan 0.000 0.477 165 H N -0.306 118.658 119.070 -0.177 0.000 2.387 165 H HA -0.119 4.436 4.556 -0.000 0.000 0.299 165 H C 2.208 177.388 175.328 -0.246 0.000 1.090 165 H CA 1.430 57.308 56.048 -0.282 0.000 1.332 165 H CB -0.301 29.341 29.762 -0.201 0.000 1.386 165 H HN 0.323 nan 8.280 nan 0.000 0.516 166 Q N 0.516 120.278 119.800 -0.063 0.000 2.124 166 Q HA -0.062 4.278 4.340 -0.001 0.000 0.202 166 Q C 2.707 178.656 176.000 -0.085 0.000 0.977 166 Q CA 0.552 56.310 55.803 -0.075 0.000 0.850 166 Q CB -0.288 28.410 28.738 -0.066 0.000 0.901 166 Q HN 0.478 nan 8.270 nan 0.000 0.429 167 L N -0.258 120.922 121.223 -0.073 0.000 2.201 167 L HA -0.075 4.265 4.340 -0.001 0.000 0.212 167 L C 2.311 179.099 176.870 -0.136 0.000 1.105 167 L CA 0.583 55.465 54.840 0.071 0.000 0.775 167 L CB -0.299 41.962 42.059 0.336 0.000 0.913 167 L HN 0.211 nan 8.230 nan 0.000 0.440 168 M N -0.724 118.502 119.600 -0.624 0.000 2.557 168 M HA -0.133 4.346 4.480 -0.001 0.000 0.259 168 M C 1.798 177.798 176.300 -0.500 0.000 1.086 168 M CA 1.271 55.881 55.300 -1.151 0.000 1.096 168 M CB -0.091 31.862 32.600 -1.079 0.000 1.424 168 M HN 0.090 nan 8.290 nan 0.000 0.488 169 K N -0.087 120.179 120.400 -0.223 0.000 2.439 169 K HA -0.063 4.256 4.320 -0.001 0.000 0.197 169 K C 0.379 176.990 176.600 0.018 0.000 1.041 169 K CA 0.331 56.566 56.287 -0.087 0.000 0.970 169 K CB -0.093 32.372 32.500 -0.059 0.000 0.773 169 K HN 0.139 nan 8.250 nan 0.000 0.479 170 D N 1.676 122.140 120.400 0.106 0.000 2.348 170 D HA -0.042 4.598 4.640 -0.001 0.000 0.259 170 D C 0.851 177.320 176.300 0.282 0.000 1.296 170 D CA 0.242 54.388 54.000 0.243 0.000 0.931 170 D CB 1.028 42.087 40.800 0.431 0.000 1.067 170 D HN 0.190 nan 8.370 nan 0.000 0.503 171 T N -0.435 114.231 114.554 0.185 0.000 3.098 171 T HA -0.157 4.193 4.350 -0.001 0.000 0.266 171 T C 1.623 176.422 174.700 0.164 0.000 1.145 171 T CA 1.226 63.423 62.100 0.162 0.000 1.092 171 T CB -0.373 68.556 68.868 0.102 0.000 0.908 171 T HN 0.370 nan 8.240 nan 0.000 0.526 172 T N -0.308 114.362 114.554 0.194 0.000 3.072 172 T HA 0.288 4.638 4.350 -0.001 0.000 0.266 172 T C 0.506 175.284 174.700 0.131 0.000 1.127 172 T CA -0.000 62.194 62.100 0.157 0.000 1.107 172 T CB -0.434 68.542 68.868 0.181 0.000 0.910 172 T HN 0.399 nan 8.240 nan 0.000 0.513 173 L N 1.679 123.006 121.223 0.173 0.000 2.334 173 L HA 0.497 4.836 4.340 -0.001 0.000 0.276 173 L C 0.080 176.947 176.870 -0.005 0.000 1.014 173 L CA -1.104 53.751 54.840 0.025 0.000 0.815 173 L CB 1.545 43.550 42.059 -0.089 0.000 1.268 173 L HN -0.067 nan 8.230 nan 0.000 0.428 174 N N 2.031 120.659 118.700 -0.119 0.000 2.968 174 N HA 0.084 4.824 4.740 -0.001 0.000 0.271 174 N C -1.277 174.168 175.510 -0.109 0.000 1.174 174 N CA -0.330 52.681 53.050 -0.064 0.000 1.096 174 N CB -0.036 38.409 38.487 -0.070 0.000 1.403 174 N HN 0.282 nan 8.380 nan 0.000 0.522 175 W N 2.801 124.072 121.300 -0.048 0.000 2.266 175 W HA 0.334 4.994 4.660 -0.000 0.000 0.317 175 W C 0.408 176.909 176.519 -0.029 0.000 1.310 175 W CA -0.517 56.791 57.345 -0.062 0.000 1.207 175 W CB 0.838 30.254 29.460 -0.074 0.000 1.199 175 W HN -0.064 nan 8.180 nan 0.000 0.544 176 K N 4.646 125.179 120.400 0.222 0.000 2.463 176 K HA 0.371 4.691 4.320 -0.001 0.000 0.255 176 K C -0.430 176.277 176.600 0.178 0.000 0.942 176 K CA -0.966 55.409 56.287 0.146 0.000 0.814 176 K CB 1.629 34.169 32.500 0.067 0.000 1.122 176 K HN 0.266 nan 8.250 nan 0.000 0.425 177 M N 2.428 122.120 119.600 0.153 0.000 2.217 177 M HA 0.276 4.756 4.480 -0.001 0.000 0.354 177 M C 0.057 176.418 176.300 0.102 0.000 1.225 177 M CA -0.704 54.693 55.300 0.162 0.000 1.137 177 M CB 0.577 33.255 32.600 0.130 0.000 1.576 177 M HN 0.149 nan 8.290 nan 0.000 0.461 178 V N 2.253 122.220 119.914 0.089 0.000 2.540 178 V HA 0.206 4.326 4.120 -0.001 0.000 0.302 178 V C -0.303 175.805 176.094 0.024 0.000 1.035 178 V CA -1.004 61.317 62.300 0.035 0.000 0.873 178 V CB 2.076 33.901 31.823 0.004 0.000 0.992 178 V HN 0.735 nan 8.190 nan 0.000 0.428 179 D N 3.970 124.381 120.400 0.018 0.000 2.435 179 D HA 0.304 4.944 4.640 -0.001 0.000 0.230 179 D C 0.864 177.163 176.300 -0.001 0.000 1.215 179 D CA 0.015 54.024 54.000 0.014 0.000 0.947 179 D CB 1.361 42.170 40.800 0.016 0.000 1.048 179 D HN 0.647 nan 8.370 nan 0.000 0.512 180 A N 2.783 125.593 122.820 -0.016 0.000 2.259 180 A HA -0.013 4.307 4.320 -0.001 0.000 0.208 180 A C 1.922 179.496 177.584 -0.017 0.000 1.201 180 A CA 0.620 52.640 52.037 -0.027 0.000 0.824 180 A CB -0.326 18.637 19.000 -0.063 0.000 0.838 180 A HN 0.514 nan 8.150 nan 0.000 0.485 181 S N -0.324 115.372 115.700 -0.007 0.000 2.522 181 S HA 0.048 4.517 4.470 -0.001 0.000 0.227 181 S C 0.920 175.519 174.600 -0.001 0.000 0.986 181 S CA 0.077 58.275 58.200 -0.003 0.000 0.929 181 S CB -0.118 63.084 63.200 0.003 0.000 0.769 181 S HN 0.555 nan 8.310 nan 0.000 0.529 182 K N 2.098 122.498 120.400 0.001 0.000 2.233 182 K HA 0.295 4.615 4.320 -0.001 0.000 0.239 182 K C 0.728 177.330 176.600 0.004 0.000 1.064 182 K CA 0.119 56.408 56.287 0.003 0.000 0.884 182 K CB 0.123 32.627 32.500 0.006 0.000 1.166 182 K HN 0.405 nan 8.250 nan 0.000 0.512 183 S N -0.400 115.304 115.700 0.007 0.000 2.589 183 S HA 0.060 4.530 4.470 -0.001 0.000 0.265 183 S C 1.510 176.118 174.600 0.013 0.000 1.342 183 S CA -0.492 57.713 58.200 0.007 0.000 1.005 183 S CB 0.191 63.396 63.200 0.009 0.000 0.909 183 S HN 0.515 nan 8.310 nan 0.000 0.555 184 I N 0.835 121.411 120.570 0.009 0.000 2.151 184 I HA -0.175 3.995 4.170 -0.001 0.000 0.243 184 I C 2.588 178.731 176.117 0.044 0.000 1.080 184 I CA 1.563 62.872 61.300 0.014 0.000 1.339 184 I CB -0.414 37.583 38.000 -0.006 0.000 1.039 184 I HN 0.685 nan 8.210 nan 0.000 0.409 185 E N 0.733 120.959 120.200 0.042 0.000 2.106 185 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 185 E C 2.286 178.941 176.600 0.092 0.000 0.984 185 E CA 1.314 57.763 56.400 0.081 0.000 0.806 185 E CB -0.192 29.539 29.700 0.051 0.000 0.750 185 E HN 0.502 nan 8.360 nan 0.000 0.458 186 A N 0.904 123.754 122.820 0.050 0.000 1.897 186 A HA -0.093 4.226 4.320 -0.001 0.000 0.215 186 A C 2.583 180.183 177.584 0.026 0.000 1.181 186 A CA 1.102 53.158 52.037 0.031 0.000 0.620 186 A CB -0.547 18.463 19.000 0.017 0.000 0.821 186 A HN 0.120 nan 8.150 nan 0.000 0.443 187 V N -0.158 119.778 119.914 0.036 0.000 2.343 187 V HA -0.289 3.831 4.120 -0.001 0.000 0.247 187 V C 2.500 178.618 176.094 0.040 0.000 1.051 187 V CA 2.517 64.833 62.300 0.027 0.000 1.036 187 V CB -1.049 30.787 31.823 0.023 0.000 0.654 187 V HN 0.869 nan 8.190 nan 0.000 0.451 188 H N 0.824 119.884 119.070 -0.016 0.000 2.319 188 H HA -0.223 4.333 4.556 -0.001 0.000 0.299 188 H C 2.191 177.511 175.328 -0.013 0.000 1.092 188 H CA 2.368 58.406 56.048 -0.016 0.000 1.302 188 H CB -0.118 29.636 29.762 -0.014 0.000 1.373 188 H HN 0.441 nan 8.280 nan 0.000 0.497 189 E N 0.233 120.330 120.200 -0.172 0.000 2.110 189 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 189 E C 1.704 178.205 176.600 -0.166 0.000 0.988 189 E CA 1.670 57.937 56.400 -0.222 0.000 0.804 189 E CB -0.345 29.311 29.700 -0.075 0.000 0.745 189 E HN 0.568 nan 8.360 nan 0.000 0.458 190 D N -0.139 120.204 120.400 -0.094 0.000 2.117 190 D HA -0.137 4.503 4.640 -0.001 0.000 0.197 190 D C 2.016 178.268 176.300 -0.080 0.000 0.987 190 D CA 1.157 55.117 54.000 -0.066 0.000 0.829 190 D CB -0.198 40.583 40.800 -0.031 0.000 0.961 190 D HN 0.314 nan 8.370 nan 0.000 0.460 191 I N 0.361 120.875 120.570 -0.094 0.000 2.315 191 I HA -0.192 3.978 4.170 -0.001 0.000 0.248 191 I C 2.593 178.636 176.117 -0.124 0.000 1.117 191 I CA 0.654 61.904 61.300 -0.084 0.000 1.404 191 I CB -0.096 37.877 38.000 -0.045 0.000 1.071 191 I HN -0.075 nan 8.210 nan 0.000 0.419 192 R N 0.720 121.083 120.500 -0.229 0.000 2.081 192 R HA -0.149 4.191 4.340 -0.001 0.000 0.235 192 R C 2.279 178.499 176.300 -0.133 0.000 1.131 192 R CA 1.553 57.517 56.100 -0.226 0.000 0.960 192 R CB -0.128 29.923 30.300 -0.416 0.000 0.856 192 R HN 0.162 nan 8.270 nan 0.000 0.436 193 V N 1.345 121.189 119.914 -0.118 0.000 2.358 193 V HA -0.225 3.895 4.120 -0.001 0.000 0.246 193 V C 2.332 178.392 176.094 -0.056 0.000 1.047 193 V CA 1.519 63.778 62.300 -0.070 0.000 1.035 193 V CB -0.335 31.453 31.823 -0.058 0.000 0.658 193 V HN 0.329 nan 8.190 nan 0.000 0.452 194 L N -0.305 120.883 121.223 -0.059 0.000 2.083 194 L HA -0.146 4.193 4.340 -0.001 0.000 0.209 194 L C 2.613 179.448 176.870 -0.058 0.000 1.083 194 L CA 1.566 56.378 54.840 -0.047 0.000 0.752 194 L CB -0.633 41.403 42.059 -0.038 0.000 0.899 194 L HN 0.294 nan 8.230 nan 0.000 0.433 195 S N -0.626 115.028 115.700 -0.077 0.000 2.356 195 S HA -0.157 4.313 4.470 -0.001 0.000 0.223 195 S C 1.866 176.401 174.600 -0.108 0.000 1.032 195 S CA 1.019 59.161 58.200 -0.097 0.000 1.005 195 S CB -0.186 62.949 63.200 -0.109 0.000 0.867 195 S HN 0.393 nan 8.310 nan 0.000 0.449 196 E N 1.247 121.393 120.200 -0.090 0.000 2.085 196 E HA -0.176 4.174 4.350 -0.001 0.000 0.194 196 E C 1.613 178.193 176.600 -0.032 0.000 0.994 196 E CA 1.135 57.500 56.400 -0.059 0.000 0.801 196 E CB -0.399 29.302 29.700 0.000 0.000 0.743 196 E HN 0.436 nan 8.360 nan 0.000 0.453 197 D N 0.436 120.817 120.400 -0.031 0.000 2.117 197 D HA -0.107 4.532 4.640 -0.001 0.000 0.197 197 D C 1.856 178.139 176.300 -0.028 0.000 0.987 197 D CA 1.401 55.388 54.000 -0.021 0.000 0.829 197 D CB -0.270 40.519 40.800 -0.019 0.000 0.961 197 D HN 0.151 nan 8.370 nan 0.000 0.460 198 A N 0.565 123.357 122.820 -0.046 0.000 1.933 198 A HA -0.127 4.193 4.320 -0.001 0.000 0.218 198 A C 2.365 179.917 177.584 -0.053 0.000 1.175 198 A CA 0.821 52.826 52.037 -0.052 0.000 0.628 198 A CB -0.679 18.280 19.000 -0.069 0.000 0.814 198 A HN 0.203 nan 8.150 nan 0.000 0.444 199 I N -0.309 120.220 120.570 -0.069 0.000 2.226 199 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 199 I C 2.924 179.033 176.117 -0.013 0.000 1.100 199 I CA 1.050 62.311 61.300 -0.065 0.000 1.374 199 I CB -0.252 37.667 38.000 -0.135 0.000 1.057 199 I HN 0.358 nan 8.210 nan 0.000 0.413 200 A N 0.525 123.346 122.820 0.003 0.000 1.930 200 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 200 A C 2.424 180.010 177.584 0.004 0.000 1.175 200 A CA 2.253 54.301 52.037 0.017 0.000 0.627 200 A CB -1.044 17.969 19.000 0.021 0.000 0.815 200 A HN 0.518 nan 8.150 nan 0.000 0.443 201 T N -3.076 111.473 114.554 -0.007 0.000 3.014 201 T HA 0.267 4.616 4.350 -0.001 0.000 0.263 201 T C 1.849 176.542 174.700 -0.013 0.000 1.078 201 T CA 1.208 63.302 62.100 -0.009 0.000 1.135 201 T CB -0.328 68.534 68.868 -0.011 0.000 0.895 201 T HN 0.489 nan 8.240 nan 0.000 0.480 202 A N 2.260 125.067 122.820 -0.020 0.000 2.019 202 A HA -0.015 4.305 4.320 -0.001 0.000 0.219 202 A C 2.618 180.194 177.584 -0.014 0.000 1.164 202 A CA 1.976 53.999 52.037 -0.023 0.000 0.644 202 A CB -1.444 17.534 19.000 -0.036 0.000 0.805 202 A HN 0.751 nan 8.150 nan 0.000 0.449 203 T N -2.522 112.029 114.554 -0.006 0.000 3.098 203 T HA -0.020 4.329 4.350 -0.001 0.000 0.266 203 T C 1.248 175.948 174.700 -0.000 0.000 1.145 203 T CA 1.374 63.474 62.100 -0.000 0.000 1.092 203 T CB -0.203 68.669 68.868 0.007 0.000 0.908 203 T HN 0.669 nan 8.240 nan 0.000 0.526 204 E N 0.808 121.006 120.200 -0.002 0.000 2.201 204 E HA 0.233 4.583 4.350 -0.001 0.000 0.193 204 E C 1.111 177.711 176.600 -0.001 0.000 0.957 204 E CA 0.574 56.974 56.400 -0.000 0.000 0.858 204 E CB 0.226 29.926 29.700 0.000 0.000 0.816 204 E HN 0.665 nan 8.360 nan 0.000 0.475 205 K N 2.099 122.497 120.400 -0.003 0.000 2.267 205 K HA 0.447 4.767 4.320 -0.001 0.000 0.246 205 K C -2.930 173.667 176.600 -0.004 0.000 0.954 205 K CA -2.299 53.987 56.287 -0.002 0.000 0.824 205 K CB 0.316 32.815 32.500 -0.002 0.000 1.167 205 K HN -0.232 nan 8.250 nan 0.000 0.431 206 P HA 0.118 nan 4.420 nan 0.000 0.269 206 P C -0.182 177.115 177.300 -0.006 0.000 1.215 206 P CA -0.665 62.435 63.100 -0.001 0.000 0.780 206 P CB 0.343 32.045 31.700 0.004 0.000 0.898 207 L N 2.111 123.329 121.223 -0.009 0.000 2.559 207 L HA 0.295 4.635 4.340 -0.001 0.000 0.274 207 L C 0.753 177.617 176.870 -0.011 0.000 1.205 207 L CA 0.794 55.623 54.840 -0.017 0.000 0.907 207 L CB -0.682 41.367 42.059 -0.017 0.000 1.153 207 L HN 0.469 nan 8.230 nan 0.000 0.490 208 G N 4.056 112.845 108.800 -0.017 0.000 2.557 208 G HA2 0.405 4.364 3.960 -0.001 0.000 0.292 208 G HA3 0.405 4.364 3.960 -0.001 0.000 0.292 208 G C -0.943 173.949 174.900 -0.013 0.000 1.237 208 G CA -0.601 44.493 45.100 -0.009 0.000 0.978 208 G HN 0.723 nan 8.290 nan 0.000 0.498 209 E N -0.778 119.422 120.200 0.000 0.000 2.171 209 E HA 0.285 4.635 4.350 -0.001 0.000 0.271 209 E C -0.928 175.661 176.600 -0.019 0.000 0.916 209 E CA -0.788 55.613 56.400 0.002 0.000 0.774 209 E CB 2.496 32.223 29.700 0.045 0.000 1.128 209 E HN 0.258 nan 8.360 nan 0.000 0.403 210 L N 4.010 125.176 121.223 -0.095 0.000 2.410 210 L HA 0.058 4.398 4.340 -0.001 0.000 0.273 210 L C -0.409 176.460 176.870 -0.002 0.000 1.144 210 L CA 0.393 55.102 54.840 -0.219 0.000 0.863 210 L CB -0.216 41.541 42.059 -0.504 0.000 1.140 210 L HN 0.718 nan 8.230 nan 0.000 0.463 211 W N 4.058 125.395 121.300 0.062 0.000 4.141 211 W HA -0.270 4.390 4.660 -0.000 0.000 0.336 211 W C 0.373 176.923 176.519 0.052 0.000 1.258 211 W CA 0.871 58.254 57.345 0.063 0.000 0.747 211 W CB -1.942 27.547 29.460 0.049 0.000 2.338 211 W HN 0.731 nan 8.180 nan 0.000 1.410 212 K N 0.000 120.532 120.400 0.221 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 32.577 32.500 0.128 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543